REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v1x_1_B DATA FIRST_RESID 63 DATA SEQUENCE SSPAAWNKED FPWSGKVKDI LQNVFKLEKF RPLQLETINV TMAGKEVFLV DATA SEQUENCE MPTGGGKSLC YQLPALCSDG FTLVICPLIS LMEDQLMVLK QLGISATMLN DATA SEQUENCE ASSSKEHVKW VHAEMVNKNS ELKLIYVTPE KIAKSKMFMS RLEKAYEARR DATA SEQUENCE FTRIAVDEVH CCSQWGHDFR PDYKALGILK RQFPNASLIG LTATATNHVL DATA SEQUENCE TDAQKILCIE KCFTFTASFN RPNLYYEVRQ KPSNTEDFIE DIVKLINGRY DATA SEQUENCE KGQSGIIYCF SQKDSEQVTV SLQNLGIHAG AYHANLEPED KTTVHRKWSA DATA SEQUENCE NEIQVVVATV AFGMGIDKPD VRFVIHHSMS KSMENYYQES GRAGRDDMKA DATA SEQUENCE DCILYYGFGD IFRISSMVVM ENVGQQKLYE MVSYCQNISK CRRVLMAQHF DATA SEQUENCE DEVWXXXACN KMCDNCCKDS AFERKNITEY CRDLIKILKQ AEELNEKLTP DATA SEQUENCE LKLIDSWMGK GAAKLRVAGV VAPTLPREDL EKIIAHFLIQ QYLKEDYSFT DATA SEQUENCE AYATISYLKI GPKANLLNNE AHAITMQVTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.979 174.600 0.632 0.000 1.055 63 S CA 0.000 58.477 58.200 0.461 0.000 1.107 63 S CB 0.000 63.484 63.200 0.473 0.000 0.593 64 S N -0.417 115.602 115.700 0.532 0.000 2.709 64 S HA 0.810 5.279 4.470 -0.002 0.000 0.302 64 S C -2.500 172.347 174.600 0.411 0.000 1.127 64 S CA -1.413 57.070 58.200 0.471 0.000 0.905 64 S CB 1.253 64.615 63.200 0.271 0.000 1.151 64 S HN 0.519 nan 8.310 nan 0.000 0.510 65 P HA 0.085 nan 4.420 nan 0.000 0.220 65 P C 1.421 178.693 177.300 -0.047 0.000 1.148 65 P CA 1.492 64.354 63.100 -0.396 0.000 0.803 65 P CB -0.350 30.851 31.700 -0.833 0.000 0.782 66 A N 0.712 123.543 122.820 0.019 0.000 1.933 66 A HA -0.065 4.253 4.320 -0.002 0.000 0.218 66 A C 2.338 179.933 177.584 0.019 0.000 1.175 66 A CA 1.893 53.940 52.037 0.017 0.000 0.628 66 A CB -1.532 17.479 19.000 0.018 0.000 0.814 66 A HN 0.217 nan 8.150 nan 0.000 0.444 67 A N -2.183 120.650 122.820 0.021 0.000 2.178 67 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 67 A C 1.548 178.953 177.584 -0.299 0.000 1.157 67 A CA 1.066 53.008 52.037 -0.158 0.000 0.689 67 A CB -0.708 18.160 19.000 -0.221 0.000 0.787 67 A HN 0.768 nan 8.150 nan 0.000 0.465 68 W N -1.453 119.873 121.300 0.045 0.000 3.008 68 W HA 0.293 4.952 4.660 -0.002 0.000 0.355 68 W C 0.629 177.191 176.519 0.070 0.000 1.095 68 W CA -0.471 56.938 57.345 0.107 0.000 1.738 68 W CB 0.225 29.671 29.460 -0.023 0.000 1.091 68 W HN 0.198 nan 8.180 nan 0.000 0.574 69 N N 2.474 121.268 118.700 0.158 0.000 3.124 69 N HA 0.123 4.862 4.740 -0.002 0.000 0.284 69 N C -0.953 174.607 175.510 0.083 0.000 1.209 69 N CA 0.342 53.444 53.050 0.087 0.000 1.149 69 N CB -0.342 38.157 38.487 0.020 0.000 1.434 69 N HN -0.053 nan 8.380 nan 0.000 0.529 70 K N 0.188 120.682 120.400 0.156 0.000 2.523 70 K HA 0.282 4.601 4.320 -0.002 0.000 0.257 70 K C -0.628 176.074 176.600 0.170 0.000 0.932 70 K CA -0.438 55.899 56.287 0.082 0.000 0.812 70 K CB 1.326 33.809 32.500 -0.028 0.000 1.326 70 K HN 0.153 nan 8.250 nan 0.000 0.433 71 E N 1.823 122.065 120.200 0.070 0.000 2.736 71 E HA 0.046 4.395 4.350 -0.002 0.000 0.208 71 E C -0.685 175.904 176.600 -0.020 0.000 0.996 71 E CA 0.029 56.494 56.400 0.110 0.000 1.104 71 E CB 0.612 30.383 29.700 0.118 0.000 1.111 71 E HN 0.471 nan 8.360 nan 0.000 0.455 72 D N -0.235 120.046 120.400 -0.200 0.000 2.340 72 D HA 0.045 4.684 4.640 -0.002 0.000 0.220 72 D C -0.124 175.877 176.300 -0.498 0.000 1.039 72 D CA 0.318 54.092 54.000 -0.375 0.000 0.866 72 D CB 0.210 40.674 40.800 -0.559 0.000 0.913 72 D HN 0.088 nan 8.370 nan 0.000 0.523 73 F N -0.134 119.564 119.950 -0.420 0.000 2.370 73 F HA 0.262 4.788 4.527 -0.002 0.000 0.319 73 F C -0.958 174.414 175.800 -0.712 0.000 1.129 73 F CA -2.176 55.352 58.000 -0.787 0.000 1.109 73 F CB 0.118 38.193 39.000 -1.542 0.000 1.262 73 F HN -0.223 nan 8.300 nan 0.000 0.534 74 P HA -0.175 nan 4.420 nan 0.000 0.218 74 P C 0.735 178.004 177.300 -0.051 0.000 1.146 74 P CA 1.639 64.628 63.100 -0.186 0.000 0.813 74 P CB -0.143 31.538 31.700 -0.031 0.000 0.778 75 W N -2.316 119.078 121.300 0.157 0.000 3.211 75 W HA 0.365 5.024 4.660 -0.002 0.000 0.292 75 W C 1.599 178.196 176.519 0.130 0.000 1.268 75 W CA 0.098 57.513 57.345 0.116 0.000 1.702 75 W CB -1.699 27.810 29.460 0.081 0.000 1.092 75 W HN -0.283 nan 8.180 nan 0.000 0.643 76 S N 1.584 117.305 115.700 0.035 0.000 2.383 76 S HA -0.124 4.345 4.470 -0.002 0.000 0.229 76 S C 2.169 176.869 174.600 0.168 0.000 1.030 76 S CA 1.900 60.193 58.200 0.154 0.000 1.002 76 S CB -1.036 62.206 63.200 0.070 0.000 0.829 76 S HN 0.573 nan 8.310 nan 0.000 0.467 77 G N 1.508 110.375 108.800 0.111 0.000 2.418 77 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 77 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 77 G C 1.311 176.290 174.900 0.132 0.000 1.158 77 G CA 0.900 46.061 45.100 0.103 0.000 0.771 77 G HN 0.461 nan 8.290 nan 0.000 0.545 78 K N 0.081 120.577 120.400 0.160 0.000 2.057 78 K HA -0.022 4.297 4.320 -0.002 0.000 0.206 78 K C 2.572 179.291 176.600 0.198 0.000 1.050 78 K CA 1.124 57.513 56.287 0.171 0.000 0.935 78 K CB -0.232 32.382 32.500 0.190 0.000 0.715 78 K HN 0.190 nan 8.250 nan 0.000 0.439 79 V N 1.206 121.274 119.914 0.257 0.000 2.295 79 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 79 V C 2.465 178.716 176.094 0.262 0.000 1.049 79 V CA 2.149 64.623 62.300 0.290 0.000 1.024 79 V CB -0.404 31.648 31.823 0.381 0.000 0.648 79 V HN 0.338 nan 8.190 nan 0.000 0.447 80 K N -0.235 120.303 120.400 0.230 0.000 2.057 80 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 80 K C 1.890 178.545 176.600 0.091 0.000 1.049 80 K CA 2.126 58.498 56.287 0.143 0.000 0.931 80 K CB -0.703 31.875 32.500 0.130 0.000 0.714 80 K HN 0.782 nan 8.250 nan 0.000 0.440 81 D N -0.580 119.886 120.400 0.111 0.000 2.149 81 D HA 0.028 4.667 4.640 -0.002 0.000 0.201 81 D C 1.868 178.232 176.300 0.107 0.000 0.972 81 D CA 1.414 55.468 54.000 0.090 0.000 0.835 81 D CB -0.056 40.796 40.800 0.087 0.000 0.966 81 D HN 0.465 nan 8.370 nan 0.000 0.476 82 I N -0.024 120.638 120.570 0.152 0.000 2.353 82 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 82 I C 2.169 178.455 176.117 0.282 0.000 1.119 82 I CA 0.271 61.698 61.300 0.211 0.000 1.417 82 I CB -0.153 38.002 38.000 0.259 0.000 1.078 82 I HN 0.164 nan 8.210 nan 0.000 0.421 83 L N 0.636 121.967 121.223 0.180 0.000 1.989 83 L HA -0.270 4.069 4.340 -0.002 0.000 0.211 83 L C 2.524 179.441 176.870 0.077 0.000 1.071 83 L CA 1.993 56.876 54.840 0.072 0.000 0.749 83 L CB -0.554 41.363 42.059 -0.237 0.000 0.890 83 L HN 0.229 nan 8.230 nan 0.000 0.431 84 Q N -0.999 118.818 119.800 0.028 0.000 2.062 84 Q HA -0.085 4.254 4.340 -0.002 0.000 0.196 84 Q C 1.699 177.721 176.000 0.036 0.000 0.967 84 Q CA 1.477 57.288 55.803 0.013 0.000 0.832 84 Q CB -0.110 28.626 28.738 -0.002 0.000 0.899 84 Q HN 0.597 nan 8.270 nan 0.000 0.442 85 N N -0.465 118.264 118.700 0.049 0.000 2.392 85 N HA 0.004 4.743 4.740 -0.002 0.000 0.177 85 N C 1.502 177.018 175.510 0.010 0.000 1.066 85 N CA 0.544 53.611 53.050 0.029 0.000 0.895 85 N CB 0.883 39.387 38.487 0.029 0.000 0.988 85 N HN 0.033 nan 8.380 nan 0.000 0.457 86 V N -0.366 119.560 119.914 0.020 0.000 2.806 86 V HA 0.112 4.231 4.120 -0.002 0.000 0.239 86 V C 1.307 177.261 176.094 -0.233 0.000 1.113 86 V CA 0.665 62.900 62.300 -0.109 0.000 1.137 86 V CB -0.310 31.434 31.823 -0.132 0.000 0.865 86 V HN -0.011 nan 8.190 nan 0.000 0.482 87 F N 0.466 120.415 119.950 -0.002 0.000 2.710 87 F HA 0.197 4.723 4.527 -0.001 0.000 0.298 87 F C 1.155 176.940 175.800 -0.025 0.000 1.137 87 F CA 0.103 58.097 58.000 -0.011 0.000 1.444 87 F CB 0.063 39.053 39.000 -0.015 0.000 1.111 87 F HN -0.009 nan 8.300 nan 0.000 0.580 88 K N 0.861 121.314 120.400 0.089 0.000 3.035 88 K HA -0.194 4.125 4.320 -0.002 0.000 0.262 88 K C -0.685 175.937 176.600 0.035 0.000 1.024 88 K CA 0.491 56.802 56.287 0.039 0.000 0.748 88 K CB -2.431 30.077 32.500 0.013 0.000 1.247 88 K HN 0.338 nan 8.250 nan 0.000 0.482 89 L N -0.461 120.782 121.223 0.033 0.000 2.333 89 L HA 0.278 4.617 4.340 -0.002 0.000 0.269 89 L C 1.655 178.479 176.870 -0.076 0.000 1.010 89 L CA -0.716 54.109 54.840 -0.024 0.000 0.818 89 L CB 1.676 43.705 42.059 -0.050 0.000 1.306 89 L HN -0.091 nan 8.230 nan 0.000 0.430 90 E N 0.496 120.645 120.200 -0.084 0.000 2.127 90 E HA 0.045 4.393 4.350 -0.002 0.000 0.191 90 E C -0.346 176.175 176.600 -0.131 0.000 0.964 90 E CA 0.745 57.096 56.400 -0.082 0.000 0.832 90 E CB 0.654 30.327 29.700 -0.045 0.000 0.790 90 E HN 0.276 nan 8.360 nan 0.000 0.465 91 K N -1.251 119.055 120.400 -0.156 0.000 2.509 91 K HA 0.426 4.745 4.320 -0.002 0.000 0.266 91 K C -1.238 175.242 176.600 -0.199 0.000 0.987 91 K CA -0.792 55.404 56.287 -0.152 0.000 0.868 91 K CB 0.960 33.441 32.500 -0.032 0.000 1.421 91 K HN 0.060 nan 8.250 nan 0.000 0.444 92 F N 1.858 121.814 119.950 0.010 0.000 2.396 92 F HA 0.430 4.956 4.527 -0.002 0.000 0.343 92 F C 1.493 177.294 175.800 0.001 0.000 1.104 92 F CA -0.408 57.592 58.000 0.000 0.000 1.161 92 F CB 0.972 39.977 39.000 0.007 0.000 1.146 92 F HN 0.198 nan 8.300 nan 0.000 0.522 93 R N 2.987 123.609 120.500 0.203 0.000 2.707 93 R HA 0.237 4.576 4.340 -0.002 0.000 0.270 93 R C -2.379 173.985 176.300 0.107 0.000 1.083 93 R CA -1.598 54.572 56.100 0.117 0.000 1.182 93 R CB -0.107 30.243 30.300 0.083 0.000 1.084 93 R HN 0.271 nan 8.270 nan 0.000 0.528 94 P HA -0.042 nan 4.420 nan 0.000 0.266 94 P C 0.156 177.466 177.300 0.016 0.000 1.195 94 P CA 0.511 63.632 63.100 0.035 0.000 0.768 94 P CB 0.355 32.071 31.700 0.026 0.000 0.838 95 L N -0.183 121.022 121.223 -0.030 0.000 5.279 95 L HA -0.382 3.957 4.340 -0.002 0.000 0.428 95 L C 1.947 178.776 176.870 -0.069 0.000 0.974 95 L CA 1.179 55.975 54.840 -0.073 0.000 1.338 95 L CB -1.412 40.634 42.059 -0.021 0.000 1.740 95 L HN 0.500 nan 8.230 nan 0.000 0.657 96 Q N -0.352 119.418 119.800 -0.050 0.000 2.016 96 Q HA -0.197 4.142 4.340 -0.002 0.000 0.200 96 Q C 2.073 177.841 176.000 -0.386 0.000 0.978 96 Q CA 1.875 57.617 55.803 -0.102 0.000 0.833 96 Q CB -0.080 28.707 28.738 0.083 0.000 0.895 96 Q HN 0.549 nan 8.270 nan 0.000 0.427 97 L N 1.588 122.448 121.223 -0.605 0.000 1.989 97 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 97 L C 1.790 178.453 176.870 -0.344 0.000 1.071 97 L CA 2.026 56.377 54.840 -0.815 0.000 0.749 97 L CB -0.434 41.317 42.059 -0.515 0.000 0.890 97 L HN 0.090 nan 8.230 nan 0.000 0.431 98 E N -0.909 119.171 120.200 -0.199 0.000 2.085 98 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 98 E C 2.002 178.565 176.600 -0.063 0.000 0.994 98 E CA 2.014 58.349 56.400 -0.109 0.000 0.801 98 E CB -0.526 28.985 29.700 -0.315 0.000 0.743 98 E HN 0.553 nan 8.360 nan 0.000 0.453 99 T N 0.528 115.068 114.554 -0.023 0.000 2.857 99 T HA -0.029 4.320 4.350 -0.002 0.000 0.266 99 T C 1.943 176.569 174.700 -0.123 0.000 1.048 99 T CA 0.714 62.837 62.100 0.037 0.000 1.139 99 T CB -0.194 68.724 68.868 0.083 0.000 0.874 99 T HN 0.069 nan 8.240 nan 0.000 0.455 100 I N 1.804 122.270 120.570 -0.174 0.000 2.208 100 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 100 I C 2.363 178.330 176.117 -0.251 0.000 1.097 100 I CA 1.002 62.178 61.300 -0.207 0.000 1.363 100 I CB -0.301 37.554 38.000 -0.242 0.000 1.051 100 I HN 0.171 nan 8.210 nan 0.000 0.413 101 N N 0.202 118.793 118.700 -0.182 0.000 2.188 101 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 101 N C 1.863 177.187 175.510 -0.309 0.000 1.018 101 N CA 1.075 54.040 53.050 -0.142 0.000 0.858 101 N CB -0.374 38.111 38.487 -0.003 0.000 0.989 101 N HN 0.176 nan 8.380 nan 0.000 0.426 102 V N 0.827 120.437 119.914 -0.506 0.000 2.453 102 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 102 V C 2.059 177.876 176.094 -0.462 0.000 1.048 102 V CA 1.612 63.419 62.300 -0.822 0.000 1.049 102 V CB -0.751 30.406 31.823 -1.110 0.000 0.672 102 V HN 0.331 nan 8.190 nan 0.000 0.457 103 T N -0.307 114.028 114.554 -0.366 0.000 2.857 103 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 103 T C 1.941 176.415 174.700 -0.377 0.000 1.048 103 T CA 1.158 63.086 62.100 -0.287 0.000 1.139 103 T CB -0.228 68.518 68.868 -0.204 0.000 0.874 103 T HN 0.173 nan 8.240 nan 0.000 0.455 104 M N 1.320 120.565 119.600 -0.592 0.000 2.229 104 M HA 0.137 4.616 4.480 -0.002 0.000 0.264 104 M C 2.620 178.305 176.300 -1.025 0.000 1.063 104 M CA 0.833 55.533 55.300 -0.999 0.000 1.114 104 M CB -1.356 30.127 32.600 -1.862 0.000 1.387 104 M HN 0.276 nan 8.290 nan 0.000 0.420 105 A N -0.324 122.096 122.820 -0.666 0.000 2.248 105 A HA 0.285 4.604 4.320 -0.002 0.000 0.210 105 A C 1.635 179.168 177.584 -0.086 0.000 1.174 105 A CA 1.047 52.999 52.037 -0.142 0.000 0.750 105 A CB -1.015 18.119 19.000 0.224 0.000 0.780 105 A HN 0.672 nan 8.150 nan 0.000 0.478 106 G N -0.543 108.147 108.800 -0.184 0.000 2.198 106 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 106 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 106 G C 0.071 174.931 174.900 -0.067 0.000 1.042 106 G CA 0.599 45.628 45.100 -0.117 0.000 0.791 106 G HN 0.620 nan 8.290 nan 0.000 0.502 107 K N -0.554 119.801 120.400 -0.075 0.000 2.168 107 K HA 0.585 4.904 4.320 -0.002 0.000 0.239 107 K C -0.243 176.317 176.600 -0.066 0.000 0.999 107 K CA -0.918 55.354 56.287 -0.025 0.000 0.900 107 K CB 1.150 33.716 32.500 0.110 0.000 1.111 107 K HN 0.097 nan 8.250 nan 0.000 0.452 108 E N 0.990 121.151 120.200 -0.065 0.000 2.259 108 E HA 0.279 4.628 4.350 -0.002 0.000 0.281 108 E C -1.372 175.154 176.600 -0.123 0.000 1.027 108 E CA -0.322 56.011 56.400 -0.112 0.000 0.838 108 E CB 1.514 31.111 29.700 -0.171 0.000 1.066 108 E HN 0.240 nan 8.360 nan 0.000 0.401 109 V N 4.865 124.705 119.914 -0.123 0.000 2.888 109 V HA 0.493 4.612 4.120 -0.002 0.000 0.309 109 V C -1.714 174.421 176.094 0.068 0.000 1.114 109 V CA -0.743 61.467 62.300 -0.151 0.000 0.940 109 V CB 1.263 32.908 31.823 -0.295 0.000 1.021 109 V HN 0.481 nan 8.190 nan 0.000 0.426 110 F N 6.092 125.978 119.950 -0.108 0.000 2.415 110 F HA 0.637 5.163 4.527 -0.002 0.000 0.348 110 F C -0.107 175.689 175.800 -0.007 0.000 1.119 110 F CA -1.251 56.732 58.000 -0.028 0.000 1.069 110 F CB 1.646 40.649 39.000 0.005 0.000 1.124 110 F HN 0.372 nan 8.300 nan 0.000 0.472 111 L N 5.454 126.805 121.223 0.214 0.000 2.280 111 L HA 0.616 4.955 4.340 -0.002 0.000 0.287 111 L C -1.129 175.831 176.870 0.150 0.000 1.023 111 L CA -0.474 54.478 54.840 0.187 0.000 0.819 111 L CB 1.207 43.368 42.059 0.170 0.000 1.212 111 L HN 0.251 nan 8.230 nan 0.000 0.420 112 V N 7.111 127.120 119.914 0.158 0.000 2.333 112 V HA 0.592 4.711 4.120 -0.002 0.000 0.274 112 V C 0.124 176.284 176.094 0.109 0.000 1.028 112 V CA -0.291 62.080 62.300 0.118 0.000 0.851 112 V CB 0.840 32.733 31.823 0.117 0.000 1.000 112 V HN 0.924 nan 8.190 nan 0.000 0.456 113 M N 6.849 126.504 119.600 0.091 0.000 2.413 113 M HA 0.608 5.087 4.480 -0.002 0.000 0.287 113 M C -3.117 173.229 176.300 0.078 0.000 1.186 113 M CA -1.632 53.717 55.300 0.080 0.000 0.927 113 M CB 3.001 35.652 32.600 0.085 0.000 1.715 113 M HN 0.287 nan 8.290 nan 0.000 0.478 114 P HA 0.058 nan 4.420 nan 0.000 0.267 114 P C -0.758 176.598 177.300 0.094 0.000 1.201 114 P CA 0.338 63.508 63.100 0.116 0.000 0.775 114 P CB 0.387 32.188 31.700 0.170 0.000 0.854 115 T N 2.013 116.621 114.554 0.090 0.000 2.940 115 T HA 0.301 4.650 4.350 -0.002 0.000 0.309 115 T C 1.478 176.202 174.700 0.039 0.000 1.056 115 T CA 1.337 63.474 62.100 0.061 0.000 1.137 115 T CB -0.254 68.641 68.868 0.045 0.000 0.976 115 T HN 0.823 nan 8.240 nan 0.000 0.547 116 G N 2.152 110.974 108.800 0.037 0.000 2.184 116 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 116 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 116 G C 1.177 176.096 174.900 0.032 0.000 0.975 116 G CA 0.473 45.589 45.100 0.027 0.000 0.642 116 G HN 1.113 nan 8.290 nan 0.000 0.536 117 G N -0.091 108.735 108.800 0.044 0.000 2.572 117 G HA2 0.481 4.440 3.960 -0.002 0.000 0.216 117 G HA3 0.481 4.440 3.960 -0.002 0.000 0.216 117 G C 1.450 176.376 174.900 0.044 0.000 1.133 117 G CA 1.574 46.701 45.100 0.046 0.000 0.791 117 G HN 2.087 nan 8.290 nan 0.000 0.538 118 G N -0.200 108.625 108.800 0.040 0.000 2.427 118 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.193 118 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.193 118 G C 0.707 175.617 174.900 0.017 0.000 1.086 118 G CA 0.378 45.494 45.100 0.026 0.000 0.818 118 G HN 0.441 nan 8.290 nan 0.000 0.490 119 K N 0.012 120.432 120.400 0.034 0.000 2.076 119 K HA 0.035 4.354 4.320 -0.002 0.000 0.204 119 K C 2.649 179.227 176.600 -0.038 0.000 1.051 119 K CA 1.264 57.582 56.287 0.051 0.000 0.949 119 K CB -0.131 32.441 32.500 0.120 0.000 0.726 119 K HN 0.336 nan 8.250 nan 0.000 0.443 120 S N 1.896 117.531 115.700 -0.109 0.000 2.374 120 S HA -0.190 4.279 4.470 -0.002 0.000 0.227 120 S C 1.822 176.049 174.600 -0.623 0.000 1.037 120 S CA 1.167 59.077 58.200 -0.484 0.000 1.024 120 S CB -0.331 62.740 63.200 -0.215 0.000 0.861 120 S HN 0.178 nan 8.310 nan 0.000 0.456 121 L N 1.604 122.647 121.223 -0.299 0.000 2.089 121 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 121 L C 1.948 178.645 176.870 -0.288 0.000 1.079 121 L CA 1.557 56.211 54.840 -0.310 0.000 0.758 121 L CB -0.804 41.134 42.059 -0.203 0.000 0.891 121 L HN 0.413 nan 8.230 nan 0.000 0.433 122 C N -1.105 118.075 119.300 -0.200 0.000 2.522 122 C HA 0.014 4.473 4.460 -0.002 0.000 0.271 122 C C 1.990 176.971 174.990 -0.015 0.000 1.425 122 C CA 0.322 59.286 59.018 -0.090 0.000 1.751 122 C CB -1.946 25.783 27.740 -0.018 0.000 1.775 122 C HN 0.774 nan 8.230 nan 0.000 0.557 123 Y N -0.533 119.767 120.300 -0.001 0.000 2.467 123 Y HA 0.285 4.834 4.550 -0.002 0.000 0.259 123 Y C 2.057 177.981 175.900 0.040 0.000 1.084 123 Y CA -0.015 58.089 58.100 0.006 0.000 1.275 123 Y CB -0.990 37.478 38.460 0.015 0.000 1.208 123 Y HN 0.117 nan 8.280 nan 0.000 0.511 124 Q N 1.024 120.737 119.800 -0.145 0.000 2.119 124 Q HA -0.053 4.286 4.340 -0.002 0.000 0.201 124 Q C 2.127 178.229 176.000 0.171 0.000 0.972 124 Q CA 1.840 57.706 55.803 0.104 0.000 0.847 124 Q CB -0.015 28.798 28.738 0.126 0.000 0.903 124 Q HN 0.612 nan 8.270 nan 0.000 0.433 125 L N 0.792 121.976 121.223 -0.065 0.000 1.988 125 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 125 L C -0.901 176.020 176.870 0.085 0.000 1.071 125 L CA 1.338 56.161 54.840 -0.028 0.000 0.744 125 L CB -0.770 41.159 42.059 -0.217 0.000 0.893 125 L HN 0.080 nan 8.230 nan 0.000 0.433 126 P HA -0.207 nan 4.420 nan 0.000 0.217 126 P C 1.371 178.698 177.300 0.044 0.000 1.148 126 P CA 1.820 64.918 63.100 -0.004 0.000 0.828 126 P CB -0.214 31.447 31.700 -0.065 0.000 0.783 127 A N -1.136 121.747 122.820 0.105 0.000 1.986 127 A HA -0.180 4.138 4.320 -0.002 0.000 0.220 127 A C 1.914 179.574 177.584 0.126 0.000 1.171 127 A CA 1.589 53.702 52.037 0.126 0.000 0.640 127 A CB -1.441 17.671 19.000 0.186 0.000 0.811 127 A HN 0.133 nan 8.150 nan 0.000 0.451 128 L N -1.618 119.698 121.223 0.155 0.000 2.446 128 L HA 0.050 4.389 4.340 -0.002 0.000 0.219 128 L C 1.626 178.569 176.870 0.121 0.000 1.116 128 L CA 0.913 55.846 54.840 0.154 0.000 0.844 128 L CB -0.203 41.988 42.059 0.221 0.000 0.970 128 L HN 0.446 nan 8.230 nan 0.000 0.457 129 C N -0.952 118.408 119.300 0.099 0.000 2.693 129 C HA 0.372 4.831 4.460 -0.002 0.000 0.286 129 C C 0.870 175.887 174.990 0.044 0.000 1.277 129 C CA -0.364 58.702 59.018 0.081 0.000 1.705 129 C CB -1.513 26.268 27.740 0.067 0.000 1.879 129 C HN 0.340 nan 8.230 nan 0.000 0.607 130 S N -0.145 115.576 115.700 0.035 0.000 2.588 130 S HA 0.351 4.820 4.470 -0.002 0.000 0.275 130 S C -1.511 173.099 174.600 0.016 0.000 1.130 130 S CA -0.620 57.582 58.200 0.005 0.000 0.855 130 S CB 1.257 64.438 63.200 -0.032 0.000 1.116 130 S HN 0.281 nan 8.310 nan 0.000 0.472 131 D N 1.266 121.665 120.400 -0.003 0.000 2.350 131 D HA 0.507 5.146 4.640 -0.002 0.000 0.249 131 D C 0.937 177.230 176.300 -0.012 0.000 1.119 131 D CA 1.184 55.184 54.000 0.001 0.000 0.886 131 D CB 1.052 41.843 40.800 -0.014 0.000 1.195 131 D HN 0.870 nan 8.370 nan 0.000 0.437 132 G N 1.316 110.134 108.800 0.030 0.000 2.512 132 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.240 132 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.240 132 G C -0.466 174.513 174.900 0.132 0.000 1.246 132 G CA -0.065 45.070 45.100 0.057 0.000 0.919 132 G HN 0.553 nan 8.290 nan 0.000 0.577 133 F N -1.547 118.432 119.950 0.048 0.000 2.598 133 F HA 0.867 5.393 4.527 -0.002 0.000 0.327 133 F C 0.102 175.954 175.800 0.088 0.000 1.057 133 F CA -0.701 57.330 58.000 0.051 0.000 0.957 133 F CB 1.588 40.595 39.000 0.012 0.000 1.278 133 F HN 0.519 nan 8.300 nan 0.000 0.484 134 T N 3.266 117.962 114.554 0.237 0.000 2.767 134 T HA 0.448 4.797 4.350 -0.002 0.000 0.284 134 T C -0.858 173.963 174.700 0.202 0.000 0.973 134 T CA -0.361 61.828 62.100 0.149 0.000 0.996 134 T CB 1.114 70.045 68.868 0.106 0.000 0.927 134 T HN 0.672 nan 8.240 nan 0.000 0.456 135 L N 5.788 127.111 121.223 0.167 0.000 2.319 135 L HA 0.525 4.864 4.340 -0.002 0.000 0.280 135 L C -0.837 175.980 176.870 -0.089 0.000 1.099 135 L CA 0.025 54.896 54.840 0.052 0.000 0.828 135 L CB 0.576 42.606 42.059 -0.048 0.000 1.150 135 L HN 0.395 nan 8.230 nan 0.000 0.442 136 V N 6.748 126.526 119.914 -0.226 0.000 2.407 136 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 136 V C -0.311 175.657 176.094 -0.210 0.000 1.018 136 V CA -0.592 61.477 62.300 -0.384 0.000 0.842 136 V CB 1.380 32.697 31.823 -0.844 0.000 0.996 136 V HN 0.511 nan 8.190 nan 0.000 0.426 137 I N 4.635 125.113 120.570 -0.154 0.000 2.315 137 I HA 0.494 4.663 4.170 -0.002 0.000 0.291 137 I C 0.013 176.135 176.117 0.010 0.000 1.006 137 I CA -0.089 61.156 61.300 -0.093 0.000 1.265 137 I CB 1.194 39.086 38.000 -0.180 0.000 1.387 137 I HN 0.691 nan 8.210 nan 0.000 0.475 138 C N 9.148 128.499 119.300 0.086 0.000 2.608 138 C HA 0.577 5.036 4.460 -0.002 0.000 0.325 138 C C -1.535 173.550 174.990 0.159 0.000 1.147 138 C CA -1.270 57.848 59.018 0.167 0.000 1.359 138 C CB 1.992 29.870 27.740 0.231 0.000 1.912 138 C HN 0.721 nan 8.230 nan 0.000 0.466 139 P HA 0.067 nan 4.420 nan 0.000 0.224 139 P C -0.212 177.123 177.300 0.058 0.000 1.157 139 P CA 0.984 64.157 63.100 0.122 0.000 0.799 139 P CB 0.328 32.033 31.700 0.008 0.000 0.809 140 L N -0.791 120.465 121.223 0.055 0.000 2.365 140 L HA 0.283 4.622 4.340 -0.002 0.000 0.273 140 L C 1.869 178.759 176.870 0.032 0.000 1.000 140 L CA -0.919 53.941 54.840 0.035 0.000 0.819 140 L CB 2.069 44.147 42.059 0.031 0.000 1.284 140 L HN -0.351 nan 8.230 nan 0.000 0.418 141 I N -0.166 120.414 120.570 0.016 0.000 2.335 141 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 141 I C 2.516 178.629 176.117 -0.007 0.000 1.129 141 I CA 1.727 63.029 61.300 0.002 0.000 1.402 141 I CB -1.147 36.849 38.000 -0.007 0.000 1.069 141 I HN 0.982 nan 8.210 nan 0.000 0.424 142 S N 1.062 116.763 115.700 0.003 0.000 2.348 142 S HA -0.174 4.295 4.470 -0.002 0.000 0.221 142 S C 2.058 176.658 174.600 0.000 0.000 1.033 142 S CA 1.318 59.519 58.200 0.002 0.000 1.010 142 S CB -0.971 62.239 63.200 0.017 0.000 0.891 142 S HN 0.576 nan 8.310 nan 0.000 0.442 143 L N 0.285 121.520 121.223 0.019 0.000 2.127 143 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 143 L C 2.898 179.772 176.870 0.006 0.000 1.089 143 L CA 1.514 56.374 54.840 0.033 0.000 0.757 143 L CB -0.565 41.536 42.059 0.069 0.000 0.899 143 L HN 0.393 nan 8.230 nan 0.000 0.434 144 M N -0.950 118.636 119.600 -0.023 0.000 2.123 144 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 144 M C 2.127 178.293 176.300 -0.225 0.000 1.069 144 M CA 1.610 56.825 55.300 -0.143 0.000 1.133 144 M CB -0.236 32.326 32.600 -0.064 0.000 1.356 144 M HN 0.136 nan 8.290 nan 0.000 0.415 145 E N 0.477 120.604 120.200 -0.121 0.000 2.110 145 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 145 E C 1.496 178.039 176.600 -0.096 0.000 0.988 145 E CA 1.213 57.548 56.400 -0.107 0.000 0.804 145 E CB -0.058 29.602 29.700 -0.066 0.000 0.745 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 D N 0.663 121.022 120.400 -0.068 0.000 2.127 146 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 146 D C 2.017 178.281 176.300 -0.060 0.000 1.000 146 D CA 1.254 55.227 54.000 -0.046 0.000 0.839 146 D CB -0.261 40.532 40.800 -0.013 0.000 0.955 146 D HN 0.240 nan 8.370 nan 0.000 0.446 147 Q N -0.223 119.517 119.800 -0.100 0.000 2.079 147 Q HA -0.047 4.292 4.340 -0.002 0.000 0.200 147 Q C 2.690 178.619 176.000 -0.118 0.000 0.974 147 Q CA 0.562 56.309 55.803 -0.093 0.000 0.840 147 Q CB -0.180 28.476 28.738 -0.137 0.000 0.898 147 Q HN 0.365 nan 8.270 nan 0.000 0.430 148 L N -0.002 121.095 121.223 -0.211 0.000 2.083 148 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 148 L C 2.560 179.392 176.870 -0.064 0.000 1.083 148 L CA 0.872 55.631 54.840 -0.135 0.000 0.752 148 L CB -0.351 41.619 42.059 -0.148 0.000 0.899 148 L HN 0.239 nan 8.230 nan 0.000 0.433 149 M N -0.443 119.117 119.600 -0.067 0.000 2.065 149 M HA -0.186 4.293 4.480 -0.002 0.000 0.259 149 M C 2.156 178.436 176.300 -0.033 0.000 1.069 149 M CA 1.848 57.118 55.300 -0.049 0.000 1.110 149 M CB -0.281 32.289 32.600 -0.051 0.000 1.328 149 M HN -0.037 nan 8.290 nan 0.000 0.405 150 V N 0.187 120.088 119.914 -0.022 0.000 2.255 150 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 150 V C 2.365 178.455 176.094 -0.006 0.000 1.051 150 V CA 2.065 64.363 62.300 -0.004 0.000 1.018 150 V CB -0.939 30.899 31.823 0.026 0.000 0.641 150 V HN 0.525 nan 8.190 nan 0.000 0.445 151 L N 0.188 121.417 121.223 0.010 0.000 1.989 151 L HA -0.242 4.097 4.340 -0.002 0.000 0.211 151 L C 2.804 179.662 176.870 -0.019 0.000 1.071 151 L CA 2.247 57.092 54.840 0.010 0.000 0.749 151 L CB -0.874 41.230 42.059 0.075 0.000 0.890 151 L HN 0.308 nan 8.230 nan 0.000 0.431 152 K N -0.027 120.367 120.400 -0.011 0.000 2.074 152 K HA -0.269 4.050 4.320 -0.002 0.000 0.209 152 K C 2.387 178.968 176.600 -0.032 0.000 1.048 152 K CA 1.883 58.160 56.287 -0.018 0.000 0.926 152 K CB -0.749 31.738 32.500 -0.022 0.000 0.713 152 K HN 0.584 nan 8.250 nan 0.000 0.444 153 Q N 0.195 119.973 119.800 -0.037 0.000 2.224 153 Q HA 0.141 4.480 4.340 -0.002 0.000 0.203 153 Q C 2.287 178.254 176.000 -0.055 0.000 0.970 153 Q CA 1.877 57.655 55.803 -0.041 0.000 0.865 153 Q CB -0.664 28.052 28.738 -0.036 0.000 0.922 153 Q HN 0.684 nan 8.270 nan 0.000 0.445 154 L N -1.130 120.045 121.223 -0.080 0.000 2.558 154 L HA 0.313 4.651 4.340 -0.002 0.000 0.225 154 L C 1.653 178.454 176.870 -0.114 0.000 1.128 154 L CA 0.445 55.209 54.840 -0.127 0.000 0.868 154 L CB 0.217 42.133 42.059 -0.238 0.000 1.006 154 L HN 0.594 nan 8.230 nan 0.000 0.454 155 G N 1.086 109.842 108.800 -0.073 0.000 2.137 155 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.237 155 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.237 155 G C 0.077 174.953 174.900 -0.041 0.000 1.002 155 G CA -0.244 44.828 45.100 -0.047 0.000 0.702 155 G HN 0.282 nan 8.290 nan 0.000 0.515 156 I N 1.257 121.798 120.570 -0.048 0.000 2.342 156 I HA 0.383 4.551 4.170 -0.002 0.000 0.291 156 I C 0.958 177.103 176.117 0.046 0.000 1.010 156 I CA -0.419 60.873 61.300 -0.013 0.000 1.308 156 I CB 1.761 39.737 38.000 -0.040 0.000 1.400 156 I HN 0.132 nan 8.210 nan 0.000 0.488 157 S N 5.294 121.039 115.700 0.075 0.000 2.481 157 S HA 0.665 5.134 4.470 -0.002 0.000 0.276 157 S C -0.260 174.430 174.600 0.150 0.000 1.247 157 S CA -0.394 57.875 58.200 0.115 0.000 1.053 157 S CB 0.040 63.314 63.200 0.123 0.000 0.925 157 S HN 0.712 nan 8.310 nan 0.000 0.491 158 A N 3.844 126.768 122.820 0.173 0.000 2.606 158 A HA 0.830 5.149 4.320 -0.002 0.000 0.293 158 A C -0.292 177.432 177.584 0.234 0.000 1.082 158 A CA -0.660 51.511 52.037 0.222 0.000 0.685 158 A CB 1.954 21.110 19.000 0.260 0.000 1.284 158 A HN 0.724 nan 8.150 nan 0.000 0.408 159 T N -0.067 114.651 114.554 0.273 0.000 2.762 159 T HA 0.749 5.098 4.350 -0.002 0.000 0.301 159 T C -1.149 173.720 174.700 0.282 0.000 1.299 159 T CA 0.024 62.296 62.100 0.288 0.000 1.005 159 T CB 1.218 70.346 68.868 0.433 0.000 1.377 159 T HN 1.581 nan 8.240 nan 0.000 0.504 160 M N 1.472 121.231 119.600 0.264 0.000 2.593 160 M HA 0.765 5.244 4.480 -0.002 0.000 0.290 160 M C -2.064 174.346 176.300 0.184 0.000 1.244 160 M CA -0.925 54.496 55.300 0.201 0.000 0.857 160 M CB 2.116 34.793 32.600 0.128 0.000 1.738 160 M HN 0.381 nan 8.290 nan 0.000 0.461 161 L N 1.692 122.934 121.223 0.032 0.000 2.362 161 L HA 0.603 4.942 4.340 -0.002 0.000 0.275 161 L C -0.996 175.826 176.870 -0.079 0.000 0.998 161 L CA -0.363 54.446 54.840 -0.051 0.000 0.820 161 L CB 2.260 44.167 42.059 -0.253 0.000 1.270 161 L HN 0.955 nan 8.230 nan 0.000 0.415 162 N N 0.189 118.865 118.700 -0.040 0.000 2.890 162 N HA 0.589 5.328 4.740 -0.002 0.000 0.317 162 N C 0.585 176.065 175.510 -0.049 0.000 1.355 162 N CA -0.015 53.010 53.050 -0.041 0.000 0.803 162 N CB 2.019 40.497 38.487 -0.015 0.000 1.465 162 N HN 0.641 nan 8.380 nan 0.000 0.591 163 A N 0.065 122.863 122.820 -0.037 0.000 1.825 163 A HA -0.050 4.269 4.320 -0.002 0.000 0.214 163 A C 0.777 178.351 177.584 -0.017 0.000 1.206 163 A CA 1.399 53.419 52.037 -0.028 0.000 0.609 163 A CB -1.034 17.952 19.000 -0.023 0.000 0.851 163 A HN 0.650 nan 8.150 nan 0.000 0.445 164 S N 0.264 115.955 115.700 -0.015 0.000 3.455 164 S HA 0.427 4.896 4.470 -0.002 0.000 0.288 164 S C -0.098 174.497 174.600 -0.008 0.000 1.231 164 S CA 0.252 58.445 58.200 -0.012 0.000 1.031 164 S CB -0.281 62.909 63.200 -0.017 0.000 1.570 164 S HN 0.414 nan 8.310 nan 0.000 0.519 165 S N 2.015 117.718 115.700 0.005 0.000 2.547 165 S HA 0.625 5.094 4.470 -0.002 0.000 0.281 165 S C -0.090 174.534 174.600 0.041 0.000 1.118 165 S CA -0.677 57.544 58.200 0.035 0.000 0.947 165 S CB 1.664 64.900 63.200 0.060 0.000 1.053 165 S HN 0.931 nan 8.310 nan 0.000 0.482 166 S N 3.257 118.993 115.700 0.060 0.000 2.576 166 S HA 0.448 4.917 4.470 -0.002 0.000 0.276 166 S C 1.535 176.172 174.600 0.062 0.000 1.339 166 S CA 0.256 58.486 58.200 0.049 0.000 1.039 166 S CB 1.112 64.333 63.200 0.036 0.000 0.902 166 S HN 1.016 nan 8.310 nan 0.000 0.516 167 K N 1.788 122.211 120.400 0.040 0.000 2.074 167 K HA -0.073 4.246 4.320 -0.002 0.000 0.209 167 K C 2.532 179.161 176.600 0.049 0.000 1.048 167 K CA 2.459 58.769 56.287 0.038 0.000 0.926 167 K CB -2.249 30.271 32.500 0.033 0.000 0.713 167 K HN 1.052 nan 8.250 nan 0.000 0.444 168 E N 0.332 120.566 120.200 0.057 0.000 2.097 168 E HA -0.274 4.075 4.350 -0.002 0.000 0.196 168 E C 2.077 178.753 176.600 0.127 0.000 1.000 168 E CA 1.996 58.440 56.400 0.073 0.000 0.804 168 E CB -0.858 28.869 29.700 0.044 0.000 0.740 168 E HN 0.942 nan 8.360 nan 0.000 0.454 169 H N -0.142 118.940 119.070 0.020 0.000 2.343 169 H HA 0.017 4.572 4.556 -0.002 0.000 0.303 169 H C 2.380 177.745 175.328 0.061 0.000 1.068 169 H CA 2.519 58.600 56.048 0.055 0.000 1.359 169 H CB -0.188 29.572 29.762 -0.003 0.000 1.402 169 H HN 0.306 nan 8.280 nan 0.000 0.515 170 V N -0.680 119.163 119.914 -0.118 0.000 2.332 170 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 170 V C 2.404 178.234 176.094 -0.440 0.000 1.055 170 V CA 2.875 64.977 62.300 -0.331 0.000 1.038 170 V CB -1.793 29.921 31.823 -0.181 0.000 0.651 170 V HN 0.584 nan 8.190 nan 0.000 0.450 171 K N -0.205 120.115 120.400 -0.133 0.000 2.063 171 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 171 K C 1.754 178.345 176.600 -0.015 0.000 1.048 171 K CA 1.915 58.189 56.287 -0.021 0.000 0.928 171 K CB -1.662 30.875 32.500 0.061 0.000 0.713 171 K HN 0.869 nan 8.250 nan 0.000 0.442 172 W N 0.822 122.022 121.300 -0.166 0.000 2.355 172 W HA -0.155 4.505 4.660 -0.001 0.000 0.309 172 W C 1.860 178.267 176.519 -0.185 0.000 1.206 172 W CA 1.710 58.976 57.345 -0.131 0.000 1.284 172 W CB -0.226 29.186 29.460 -0.081 0.000 1.145 172 W HN 0.041 nan 8.180 nan 0.000 0.502 173 V N 0.577 120.277 119.914 -0.358 0.000 2.287 173 V HA -0.385 3.734 4.120 -0.002 0.000 0.248 173 V C 2.175 178.021 176.094 -0.413 0.000 1.053 173 V CA 2.539 64.509 62.300 -0.550 0.000 1.027 173 V CB -1.360 30.211 31.823 -0.420 0.000 0.646 173 V HN 0.311 nan 8.190 nan 0.000 0.447 174 H N -0.199 118.730 119.070 -0.236 0.000 2.421 174 H HA -0.098 4.457 4.556 -0.002 0.000 0.298 174 H C 2.302 177.505 175.328 -0.208 0.000 1.087 174 H CA 0.971 56.911 56.048 -0.179 0.000 1.330 174 H CB -0.107 29.602 29.762 -0.087 0.000 1.388 174 H HN 0.488 nan 8.280 nan 0.000 0.526 175 A N 1.320 124.055 122.820 -0.141 0.000 1.883 175 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 175 A C 2.129 179.561 177.584 -0.254 0.000 1.186 175 A CA 1.665 53.592 52.037 -0.182 0.000 0.624 175 A CB -0.110 18.765 19.000 -0.208 0.000 0.822 175 A HN 0.329 nan 8.150 nan 0.000 0.444 176 E N -0.250 119.681 120.200 -0.449 0.000 2.106 176 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 176 E C 2.022 178.459 176.600 -0.270 0.000 0.984 176 E CA 1.036 57.180 56.400 -0.427 0.000 0.806 176 E CB -0.500 28.790 29.700 -0.683 0.000 0.750 176 E HN 0.719 nan 8.360 nan 0.000 0.458 177 M N 0.262 119.695 119.600 -0.279 0.000 2.213 177 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 177 M C 1.369 177.693 176.300 0.040 0.000 1.062 177 M CA 1.067 56.252 55.300 -0.191 0.000 1.105 177 M CB 0.225 32.702 32.600 -0.206 0.000 1.385 177 M HN -0.098 nan 8.290 nan 0.000 0.417 178 V N -1.437 118.468 119.914 -0.015 0.000 3.253 178 V HA 0.135 4.254 4.120 -0.002 0.000 0.320 178 V C 0.093 176.184 176.094 -0.005 0.000 1.442 178 V CA -0.487 61.822 62.300 0.015 0.000 1.097 178 V CB -0.613 31.210 31.823 0.000 0.000 1.008 178 V HN 0.333 nan 8.190 nan 0.000 0.463 179 N N 2.454 121.136 118.700 -0.030 0.000 2.431 179 N HA 0.147 4.886 4.740 -0.002 0.000 0.265 179 N C 1.252 176.761 175.510 -0.001 0.000 1.184 179 N CA 0.900 53.934 53.050 -0.028 0.000 0.943 179 N CB 1.737 40.187 38.487 -0.061 0.000 1.080 179 N HN 0.367 nan 8.380 nan 0.000 0.477 180 K N 2.498 122.900 120.400 0.004 0.000 2.211 180 K HA -0.151 4.168 4.320 -0.002 0.000 0.204 180 K C 1.236 177.847 176.600 0.017 0.000 1.047 180 K CA 2.014 58.308 56.287 0.012 0.000 0.935 180 K CB -1.460 31.043 32.500 0.006 0.000 0.728 180 K HN 0.891 nan 8.250 nan 0.000 0.452 181 N N 0.475 119.183 118.700 0.014 0.000 2.679 181 N HA 0.423 5.162 4.740 -0.002 0.000 0.302 181 N C -0.309 175.211 175.510 0.018 0.000 1.941 181 N CA 0.247 53.309 53.050 0.020 0.000 0.875 181 N CB 0.623 39.121 38.487 0.018 0.000 1.278 181 N HN 0.426 nan 8.380 nan 0.000 0.490 182 S N -0.648 115.061 115.700 0.015 0.000 2.617 182 S HA 0.326 4.795 4.470 -0.002 0.000 0.283 182 S C 0.330 174.950 174.600 0.033 0.000 1.189 182 S CA -0.243 57.959 58.200 0.004 0.000 1.036 182 S CB 0.915 64.085 63.200 -0.050 0.000 1.014 182 S HN 0.437 nan 8.310 nan 0.000 0.522 183 E N 1.859 122.085 120.200 0.044 0.000 2.479 183 E HA 0.092 4.441 4.350 -0.002 0.000 0.193 183 E C -0.192 176.455 176.600 0.078 0.000 1.049 183 E CA -0.121 56.318 56.400 0.064 0.000 0.870 183 E CB 0.049 29.790 29.700 0.069 0.000 0.944 183 E HN 0.445 nan 8.360 nan 0.000 0.492 184 L N 1.722 122.980 121.223 0.058 0.000 2.410 184 L HA 0.028 4.367 4.340 -0.002 0.000 0.273 184 L C 1.014 177.954 176.870 0.117 0.000 1.144 184 L CA 0.584 55.459 54.840 0.060 0.000 0.863 184 L CB 0.573 42.591 42.059 -0.068 0.000 1.140 184 L HN -0.275 nan 8.230 nan 0.000 0.463 185 K N 4.411 124.902 120.400 0.152 0.000 2.435 185 K HA 0.367 4.686 4.320 -0.002 0.000 0.199 185 K C -0.644 176.096 176.600 0.234 0.000 1.153 185 K CA 0.256 56.660 56.287 0.196 0.000 0.974 185 K CB 0.587 33.184 32.500 0.162 0.000 0.997 185 K HN 0.448 nan 8.250 nan 0.000 0.547 186 L N 1.536 122.888 121.223 0.215 0.000 2.436 186 L HA 0.501 4.840 4.340 -0.002 0.000 0.268 186 L C -0.881 176.082 176.870 0.155 0.000 0.974 186 L CA -0.473 54.484 54.840 0.195 0.000 0.826 186 L CB 2.387 44.606 42.059 0.265 0.000 1.291 186 L HN -0.140 nan 8.230 nan 0.000 0.406 187 I N 2.628 123.230 120.570 0.054 0.000 2.410 187 I HA 0.328 4.497 4.170 -0.002 0.000 0.286 187 I C -1.166 174.936 176.117 -0.025 0.000 1.009 187 I CA -0.642 60.673 61.300 0.025 0.000 1.111 187 I CB 1.308 39.223 38.000 -0.141 0.000 1.262 187 I HN 0.416 nan 8.210 nan 0.000 0.443 188 Y N 5.669 125.994 120.300 0.041 0.000 2.320 188 Y HA 0.526 5.075 4.550 -0.002 0.000 0.334 188 Y C 0.325 176.203 175.900 -0.037 0.000 1.055 188 Y CA -0.614 57.500 58.100 0.024 0.000 1.143 188 Y CB 1.731 40.221 38.460 0.049 0.000 1.193 188 Y HN 0.361 nan 8.280 nan 0.000 0.477 189 V N -0.505 119.436 119.914 0.044 0.000 3.007 189 V HA 0.703 4.821 4.120 -0.002 0.000 0.311 189 V C -0.165 175.905 176.094 -0.039 0.000 1.120 189 V CA -1.161 61.095 62.300 -0.073 0.000 0.980 189 V CB 1.371 33.041 31.823 -0.256 0.000 1.033 189 V HN 0.755 nan 8.190 nan 0.000 0.429 190 T N 0.564 115.082 114.554 -0.060 0.000 2.860 190 T HA 0.409 4.758 4.350 -0.002 0.000 0.299 190 T C -1.800 172.848 174.700 -0.086 0.000 1.045 190 T CA -0.984 61.092 62.100 -0.040 0.000 1.071 190 T CB 0.845 69.692 68.868 -0.034 0.000 0.985 190 T HN 0.665 nan 8.240 nan 0.000 0.537 191 P HA -0.020 nan 4.420 nan 0.000 0.233 191 P C 1.421 178.666 177.300 -0.091 0.000 1.167 191 P CA 0.498 63.508 63.100 -0.151 0.000 0.770 191 P CB -0.086 31.462 31.700 -0.252 0.000 0.837 192 E N 0.837 120.998 120.200 -0.066 0.000 2.160 192 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 192 E C 1.531 178.099 176.600 -0.053 0.000 0.991 192 E CA 1.033 57.403 56.400 -0.051 0.000 0.810 192 E CB -0.538 29.136 29.700 -0.045 0.000 0.742 192 E HN 0.072 nan 8.360 nan 0.000 0.466 193 K N 0.186 120.526 120.400 -0.101 0.000 2.288 193 K HA -0.008 4.311 4.320 -0.002 0.000 0.201 193 K C 2.045 178.672 176.600 0.045 0.000 1.048 193 K CA 0.446 56.648 56.287 -0.141 0.000 0.956 193 K CB 0.101 32.323 32.500 -0.464 0.000 0.746 193 K HN 0.303 nan 8.250 nan 0.000 0.461 194 I N 0.300 120.900 120.570 0.050 0.000 2.296 194 I HA -0.082 4.087 4.170 -0.002 0.000 0.242 194 I C 2.346 178.502 176.117 0.065 0.000 1.087 194 I CA 0.845 62.215 61.300 0.117 0.000 1.393 194 I CB -1.472 36.563 38.000 0.058 0.000 1.093 194 I HN -0.075 nan 8.210 nan 0.000 0.421 195 A N 0.755 123.583 122.820 0.012 0.000 1.969 195 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 195 A C 1.656 179.248 177.584 0.013 0.000 1.169 195 A CA 1.386 53.425 52.037 0.003 0.000 0.635 195 A CB -0.238 18.750 19.000 -0.018 0.000 0.810 195 A HN 0.457 nan 8.150 nan 0.000 0.445 196 K N -0.976 119.434 120.400 0.018 0.000 3.012 196 K HA 0.240 4.559 4.320 -0.002 0.000 0.207 196 K C -0.576 176.043 176.600 0.032 0.000 1.130 196 K CA 0.086 56.383 56.287 0.018 0.000 1.021 196 K CB 0.819 33.321 32.500 0.003 0.000 0.736 196 K HN 0.138 nan 8.250 nan 0.000 0.448 197 S N 0.772 116.510 115.700 0.064 0.000 2.746 197 S HA 0.350 4.819 4.470 -0.002 0.000 0.273 197 S C 0.811 175.477 174.600 0.111 0.000 1.172 197 S CA -0.270 57.987 58.200 0.096 0.000 1.116 197 S CB 0.965 64.245 63.200 0.134 0.000 1.057 197 S HN 0.357 nan 8.310 nan 0.000 0.483 198 K N 3.679 124.120 120.400 0.068 0.000 2.057 198 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 198 K C 1.846 178.471 176.600 0.042 0.000 1.049 198 K CA 2.067 58.382 56.287 0.046 0.000 0.931 198 K CB -0.891 31.624 32.500 0.025 0.000 0.714 198 K HN 0.708 nan 8.250 nan 0.000 0.440 199 M N -0.342 119.290 119.600 0.053 0.000 2.086 199 M HA 0.070 4.549 4.480 -0.002 0.000 0.261 199 M C 1.968 178.272 176.300 0.006 0.000 1.067 199 M CA 1.701 57.011 55.300 0.018 0.000 1.116 199 M CB -0.487 32.147 32.600 0.055 0.000 1.348 199 M HN 0.424 nan 8.290 nan 0.000 0.407 200 F N -0.060 119.877 119.950 -0.021 0.000 2.234 200 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 200 F C 1.800 177.590 175.800 -0.017 0.000 1.087 200 F CA 1.390 59.387 58.000 -0.005 0.000 1.340 200 F CB -0.252 38.774 39.000 0.042 0.000 1.031 200 F HN 0.133 nan 8.300 nan 0.000 0.500 201 M N -0.085 119.516 119.600 0.002 0.000 2.296 201 M HA -0.117 4.362 4.480 -0.002 0.000 0.265 201 M C 2.446 178.717 176.300 -0.049 0.000 1.064 201 M CA 1.607 56.892 55.300 -0.024 0.000 1.109 201 M CB -1.482 31.152 32.600 0.056 0.000 1.396 201 M HN 0.334 nan 8.290 nan 0.000 0.430 202 S N -0.616 115.038 115.700 -0.076 0.000 2.446 202 S HA 0.022 4.491 4.470 -0.002 0.000 0.225 202 S C 1.929 176.460 174.600 -0.115 0.000 1.016 202 S CA 0.235 58.396 58.200 -0.065 0.000 0.943 202 S CB -0.131 63.032 63.200 -0.061 0.000 0.786 202 S HN 0.303 nan 8.310 nan 0.000 0.508 203 R N 1.367 121.725 120.500 -0.237 0.000 2.092 203 R HA 0.242 4.581 4.340 -0.002 0.000 0.231 203 R C 2.217 178.368 176.300 -0.249 0.000 1.119 203 R CA 0.798 56.724 56.100 -0.290 0.000 0.970 203 R CB -1.220 28.797 30.300 -0.471 0.000 0.864 203 R HN 0.446 nan 8.270 nan 0.000 0.440 204 L N 0.436 121.439 121.223 -0.366 0.000 2.141 204 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 204 L C 2.496 179.387 176.870 0.035 0.000 1.094 204 L CA 1.114 55.758 54.840 -0.326 0.000 0.763 204 L CB -0.319 41.429 42.059 -0.519 0.000 0.908 204 L HN 0.256 nan 8.230 nan 0.000 0.437 205 E N 0.119 120.415 120.200 0.160 0.000 2.051 205 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 205 E C 2.347 179.074 176.600 0.210 0.000 0.991 205 E CA 1.439 58.016 56.400 0.295 0.000 0.799 205 E CB 0.233 30.037 29.700 0.173 0.000 0.748 205 E HN 0.134 nan 8.360 nan 0.000 0.449 206 K N -0.117 120.335 120.400 0.088 0.000 2.026 206 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 206 K C 2.173 178.821 176.600 0.079 0.000 1.048 206 K CA 1.016 57.338 56.287 0.058 0.000 0.929 206 K CB -0.820 31.680 32.500 -0.001 0.000 0.713 206 K HN 0.444 nan 8.250 nan 0.000 0.439 207 A N -0.387 122.488 122.820 0.091 0.000 1.972 207 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 207 A C 2.104 179.783 177.584 0.159 0.000 1.169 207 A CA 1.823 53.942 52.037 0.137 0.000 0.635 207 A CB -0.711 18.417 19.000 0.213 0.000 0.810 207 A HN 0.603 nan 8.150 nan 0.000 0.446 208 Y N 0.498 120.851 120.300 0.090 0.000 2.200 208 Y HA -0.119 4.430 4.550 -0.002 0.000 0.290 208 Y C 2.255 178.146 175.900 -0.015 0.000 1.137 208 Y CA 1.960 60.059 58.100 -0.000 0.000 1.163 208 Y CB 0.006 38.496 38.460 0.051 0.000 0.988 208 Y HN 0.284 nan 8.280 nan 0.000 0.518 209 E N 0.260 120.489 120.200 0.048 0.000 2.152 209 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 209 E C 2.085 178.625 176.600 -0.100 0.000 0.983 209 E CA 0.942 57.302 56.400 -0.066 0.000 0.818 209 E CB -0.441 29.292 29.700 0.055 0.000 0.758 209 E HN 0.515 nan 8.360 nan 0.000 0.467 210 A N 0.537 123.327 122.820 -0.049 0.000 2.255 210 A HA -0.016 4.302 4.320 -0.002 0.000 0.206 210 A C 0.896 178.430 177.584 -0.084 0.000 1.193 210 A CA 0.427 52.437 52.037 -0.046 0.000 0.794 210 A CB -0.439 18.558 19.000 -0.004 0.000 0.794 210 A HN 0.244 nan 8.150 nan 0.000 0.481 211 R N -2.401 118.001 120.500 -0.163 0.000 4.000 211 R HA -0.199 4.140 4.340 -0.002 0.000 0.362 211 R C 1.068 177.274 176.300 -0.157 0.000 1.183 211 R CA 1.251 57.230 56.100 -0.202 0.000 1.011 211 R CB -1.326 28.881 30.300 -0.156 0.000 1.501 211 R HN 0.583 nan 8.270 nan 0.000 0.553 212 R N -0.078 120.357 120.500 -0.109 0.000 2.300 212 R HA 0.061 4.400 4.340 -0.002 0.000 0.199 212 R C 0.058 176.170 176.300 -0.313 0.000 0.920 212 R CA 0.540 56.588 56.100 -0.086 0.000 1.046 212 R CB 0.295 30.633 30.300 0.064 0.000 0.984 212 R HN 0.040 nan 8.270 nan 0.000 0.493 213 F N 0.316 119.934 119.950 -0.554 0.000 2.500 213 F HA 0.300 4.826 4.527 -0.002 0.000 0.349 213 F C -0.135 175.408 175.800 -0.427 0.000 1.127 213 F CA -0.851 56.640 58.000 -0.848 0.000 0.998 213 F CB 1.565 40.106 39.000 -0.765 0.000 1.237 213 F HN -0.249 nan 8.300 nan 0.000 0.439 214 T N 4.643 118.956 114.554 -0.402 0.000 2.975 214 T HA 0.327 4.676 4.350 -0.002 0.000 0.261 214 T C 0.123 174.652 174.700 -0.286 0.000 0.984 214 T CA -0.051 61.837 62.100 -0.353 0.000 0.911 214 T CB 0.249 68.983 68.868 -0.224 0.000 1.127 214 T HN 0.484 nan 8.240 nan 0.000 0.514 215 R N 0.672 121.054 120.500 -0.196 0.000 2.651 215 R HA 0.698 5.037 4.340 -0.002 0.000 0.278 215 R C -1.709 174.615 176.300 0.040 0.000 1.010 215 R CA -0.732 55.316 56.100 -0.087 0.000 0.896 215 R CB 1.987 32.255 30.300 -0.052 0.000 1.211 215 R HN 0.089 nan 8.270 nan 0.000 0.456 216 I N 1.506 122.088 120.570 0.020 0.000 2.406 216 I HA 0.515 4.684 4.170 -0.002 0.000 0.290 216 I C -0.286 175.811 176.117 -0.033 0.000 0.999 216 I CA -0.788 60.544 61.300 0.055 0.000 1.124 216 I CB 2.177 40.236 38.000 0.098 0.000 1.289 216 I HN 0.690 nan 8.210 nan 0.000 0.441 217 A N 6.350 129.089 122.820 -0.135 0.000 2.258 217 A HA 0.681 5.000 4.320 -0.002 0.000 0.316 217 A C -0.520 176.934 177.584 -0.217 0.000 1.279 217 A CA -0.502 51.374 52.037 -0.267 0.000 0.876 217 A CB 0.819 19.366 19.000 -0.755 0.000 1.170 217 A HN 0.472 nan 8.150 nan 0.000 0.520 218 V N 3.851 123.710 119.914 -0.092 0.000 2.320 218 V HA 0.146 4.265 4.120 -0.002 0.000 0.265 218 V C -0.114 175.979 176.094 -0.001 0.000 1.048 218 V CA -0.468 61.810 62.300 -0.037 0.000 0.865 218 V CB 0.615 32.454 31.823 0.027 0.000 1.043 218 V HN 0.875 nan 8.190 nan 0.000 0.474 219 D N 4.242 124.644 120.400 0.002 0.000 2.302 219 D HA 0.221 4.860 4.640 -0.002 0.000 0.248 219 D C 0.553 176.927 176.300 0.123 0.000 1.094 219 D CA 0.153 54.201 54.000 0.079 0.000 0.897 219 D CB 0.819 41.690 40.800 0.118 0.000 1.200 219 D HN 0.600 nan 8.370 nan 0.000 0.429 220 E N 1.433 121.692 120.200 0.099 0.000 2.358 220 E HA -0.156 4.193 4.350 -0.002 0.000 0.246 220 E C 0.923 177.388 176.600 -0.226 0.000 1.127 220 E CA 0.181 56.578 56.400 -0.005 0.000 0.726 220 E CB -1.854 27.777 29.700 -0.115 0.000 1.272 220 E HN 0.299 nan 8.360 nan 0.000 0.390 221 V N 1.320 121.200 119.914 -0.057 0.000 3.026 221 V HA -0.267 3.852 4.120 -0.002 0.000 0.265 221 V C 2.433 178.429 176.094 -0.164 0.000 1.121 221 V CA 2.393 64.630 62.300 -0.105 0.000 1.142 221 V CB -0.547 31.088 31.823 -0.313 0.000 0.730 221 V HN 0.624 nan 8.190 nan 0.000 0.503 222 H N -2.449 116.535 119.070 -0.142 0.000 2.495 222 H HA -0.094 4.461 4.556 -0.002 0.000 0.287 222 H C 2.189 177.437 175.328 -0.133 0.000 1.033 222 H CA 1.425 57.412 56.048 -0.101 0.000 1.307 222 H CB -1.186 28.539 29.762 -0.063 0.000 1.401 222 H HN 0.547 nan 8.280 nan 0.000 0.555 223 C N 0.923 119.718 119.300 -0.843 0.000 2.422 223 C HA -0.070 4.388 4.460 -0.002 0.000 0.286 223 C C 3.044 177.828 174.990 -0.343 0.000 1.412 223 C CA 0.403 58.956 59.018 -0.775 0.000 1.786 223 C CB -1.363 25.495 27.740 -1.471 0.000 1.835 223 C HN 0.704 nan 8.230 nan 0.000 0.533 224 C N 0.007 119.271 119.300 -0.059 0.000 2.401 224 C HA -0.074 4.385 4.460 -0.002 0.000 0.276 224 C C 1.812 176.997 174.990 0.324 0.000 1.233 224 C CA 1.065 60.210 59.018 0.213 0.000 1.753 224 C CB -1.170 26.701 27.740 0.218 0.000 2.029 224 C HN 0.662 nan 8.230 nan 0.000 0.478 225 S N -0.022 115.839 115.700 0.268 0.000 2.562 225 S HA 0.143 4.612 4.470 -0.002 0.000 0.275 225 S C 1.102 175.778 174.600 0.128 0.000 1.281 225 S CA -0.227 58.130 58.200 0.263 0.000 1.045 225 S CB 1.203 64.573 63.200 0.283 0.000 0.962 225 S HN 0.536 nan 8.310 nan 0.000 0.503 226 Q N 3.320 122.954 119.800 -0.278 0.000 2.112 226 Q HA -0.107 4.232 4.340 -0.002 0.000 0.206 226 Q C 1.378 176.985 176.000 -0.655 0.000 0.987 226 Q CA 1.826 57.072 55.803 -0.928 0.000 0.858 226 Q CB -0.400 27.586 28.738 -1.254 0.000 0.905 226 Q HN 0.959 nan 8.270 nan 0.000 0.420 227 W N 0.789 122.031 121.300 -0.097 0.000 3.292 227 W HA 0.384 5.043 4.660 -0.002 0.000 0.263 227 W C 1.072 177.611 176.519 0.033 0.000 1.318 227 W CA 0.109 57.437 57.345 -0.029 0.000 1.663 227 W CB -0.440 29.012 29.460 -0.013 0.000 1.114 227 W HN 0.335 nan 8.180 nan 0.000 0.706 228 G N 0.164 109.085 108.800 0.202 0.000 2.442 228 G HA2 0.014 3.973 3.960 -0.002 0.000 0.249 228 G HA3 0.014 3.973 3.960 -0.002 0.000 0.249 228 G C 0.542 175.518 174.900 0.127 0.000 1.263 228 G CA -0.229 44.979 45.100 0.179 0.000 0.846 228 G HN 0.442 nan 8.290 nan 0.000 0.555 229 H N -0.331 118.839 119.070 0.166 0.000 2.521 229 H HA 0.036 4.591 4.556 -0.002 0.000 0.286 229 H C 0.541 175.939 175.328 0.115 0.000 1.034 229 H CA 1.093 57.208 56.048 0.112 0.000 1.278 229 H CB 0.572 30.377 29.762 0.070 0.000 1.386 229 H HN 0.385 nan 8.280 nan 0.000 0.567 230 D N -0.077 120.133 120.400 -0.316 0.000 2.861 230 D HA 0.060 4.699 4.640 -0.002 0.000 0.357 230 D C -1.033 175.156 176.300 -0.185 0.000 1.250 230 D CA -0.838 53.047 54.000 -0.191 0.000 0.802 230 D CB -0.899 39.766 40.800 -0.226 0.000 1.141 230 D HN 0.233 nan 8.370 nan 0.000 0.489 231 F N 2.053 121.886 119.950 -0.194 0.000 2.578 231 F HA 0.317 4.843 4.527 -0.002 0.000 0.376 231 F C 0.092 175.795 175.800 -0.162 0.000 1.085 231 F CA 0.100 57.988 58.000 -0.186 0.000 1.260 231 F CB 0.410 39.328 39.000 -0.137 0.000 1.095 231 F HN -0.017 nan 8.300 nan 0.000 0.573 232 R N 7.801 127.651 120.500 -1.083 0.000 2.480 232 R HA 0.248 4.587 4.340 -0.002 0.000 0.306 232 R C -2.053 173.598 176.300 -1.083 0.000 0.958 232 R CA -1.749 53.864 56.100 -0.812 0.000 0.861 232 R CB 1.565 31.618 30.300 -0.411 0.000 1.171 232 R HN 0.391 nan 8.270 nan 0.000 0.445 233 P HA -0.185 nan 4.420 nan 0.000 0.215 233 P C 0.295 177.479 177.300 -0.193 0.000 1.157 233 P CA 1.312 64.180 63.100 -0.386 0.000 0.868 233 P CB 0.307 31.948 31.700 -0.098 0.000 0.788 234 D N -1.300 119.025 120.400 -0.125 0.000 2.228 234 D HA -0.181 4.458 4.640 -0.002 0.000 0.203 234 D C 1.957 178.228 176.300 -0.049 0.000 0.988 234 D CA 1.025 54.991 54.000 -0.057 0.000 0.864 234 D CB -1.008 39.766 40.800 -0.044 0.000 0.928 234 D HN 0.308 nan 8.370 nan 0.000 0.469 235 Y N 0.468 120.647 120.300 -0.201 0.000 2.421 235 Y HA -0.170 4.379 4.550 -0.002 0.000 0.292 235 Y C 2.633 178.500 175.900 -0.055 0.000 1.136 235 Y CA 1.570 59.585 58.100 -0.141 0.000 1.255 235 Y CB -0.033 38.305 38.460 -0.203 0.000 0.991 235 Y HN 0.011 nan 8.280 nan 0.000 0.552 236 K N 0.181 120.638 120.400 0.095 0.000 2.288 236 K HA 0.139 4.458 4.320 -0.002 0.000 0.201 236 K C 2.030 178.671 176.600 0.068 0.000 1.048 236 K CA 0.998 57.367 56.287 0.137 0.000 0.956 236 K CB -1.121 31.506 32.500 0.212 0.000 0.746 236 K HN 0.401 nan 8.250 nan 0.000 0.461 237 A N 0.874 123.708 122.820 0.022 0.000 2.067 237 A HA 0.111 4.430 4.320 -0.002 0.000 0.219 237 A C 2.167 179.739 177.584 -0.019 0.000 1.158 237 A CA 1.080 53.115 52.037 -0.003 0.000 0.661 237 A CB -0.327 18.662 19.000 -0.019 0.000 0.801 237 A HN 0.444 nan 8.150 nan 0.000 0.452 238 L N -0.434 120.765 121.223 -0.040 0.000 2.633 238 L HA -0.060 4.279 4.340 -0.002 0.000 0.235 238 L C 2.468 179.333 176.870 -0.008 0.000 1.163 238 L CA 0.395 55.203 54.840 -0.054 0.000 0.859 238 L CB -0.620 41.356 42.059 -0.138 0.000 0.973 238 L HN 0.476 nan 8.230 nan 0.000 0.451 239 G N 0.647 109.451 108.800 0.007 0.000 2.479 239 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.220 239 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.220 239 G C 1.514 176.395 174.900 -0.033 0.000 1.115 239 G CA 0.443 45.544 45.100 0.001 0.000 0.757 239 G HN 0.311 nan 8.290 nan 0.000 0.560 240 I N 0.643 121.188 120.570 -0.043 0.000 2.264 240 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 240 I C 2.591 178.626 176.117 -0.136 0.000 1.111 240 I CA 0.936 62.182 61.300 -0.090 0.000 1.382 240 I CB -0.115 37.844 38.000 -0.069 0.000 1.060 240 I HN 0.175 nan 8.210 nan 0.000 0.418 241 L N -0.170 121.040 121.223 -0.023 0.000 1.989 241 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 241 L C 2.571 179.452 176.870 0.017 0.000 1.071 241 L CA 1.362 56.268 54.840 0.110 0.000 0.749 241 L CB -0.904 41.268 42.059 0.188 0.000 0.890 241 L HN 0.095 nan 8.230 nan 0.000 0.431 242 K N 0.170 120.559 120.400 -0.018 0.000 2.097 242 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 242 K C 2.179 178.699 176.600 -0.133 0.000 1.050 242 K CA 1.143 57.397 56.287 -0.055 0.000 0.938 242 K CB -0.276 32.203 32.500 -0.034 0.000 0.718 242 K HN 0.287 nan 8.250 nan 0.000 0.442 243 R N 0.499 120.906 120.500 -0.156 0.000 2.083 243 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 243 R C 2.231 178.358 176.300 -0.288 0.000 1.137 243 R CA 1.298 57.291 56.100 -0.179 0.000 0.951 243 R CB -0.050 30.158 30.300 -0.153 0.000 0.851 243 R HN 0.199 nan 8.270 nan 0.000 0.434 244 Q N -0.674 118.826 119.800 -0.500 0.000 2.163 244 Q HA 0.034 4.373 4.340 -0.002 0.000 0.198 244 Q C 0.425 175.815 176.000 -1.018 0.000 0.954 244 Q CA 1.068 56.378 55.803 -0.822 0.000 0.851 244 Q CB 0.456 28.433 28.738 -1.269 0.000 0.928 244 Q HN 0.315 nan 8.270 nan 0.000 0.459 245 F N 1.424 121.089 119.950 -0.475 0.000 2.530 245 F HA 0.275 4.801 4.527 -0.002 0.000 0.318 245 F C -1.522 174.055 175.800 -0.371 0.000 1.356 245 F CA -1.835 55.638 58.000 -0.879 0.000 1.135 245 F CB 1.096 39.602 39.000 -0.822 0.000 1.315 245 F HN -0.029 nan 8.300 nan 0.000 0.549 246 P HA -0.128 nan 4.420 nan 0.000 0.222 246 P C 0.665 177.993 177.300 0.048 0.000 1.147 246 P CA 1.326 64.420 63.100 -0.011 0.000 0.790 246 P CB 0.356 32.050 31.700 -0.011 0.000 0.780 247 N N -0.233 118.566 118.700 0.164 0.000 2.353 247 N HA 0.087 4.826 4.740 -0.002 0.000 0.185 247 N C 0.735 176.260 175.510 0.025 0.000 1.098 247 N CA 0.106 53.211 53.050 0.091 0.000 0.872 247 N CB -0.244 38.278 38.487 0.060 0.000 0.970 247 N HN 0.099 nan 8.380 nan 0.000 0.467 248 A N 1.124 123.963 122.820 0.033 0.000 2.409 248 A HA 0.365 4.684 4.320 -0.002 0.000 0.262 248 A C 0.673 178.196 177.584 -0.102 0.000 1.113 248 A CA -0.485 51.458 52.037 -0.155 0.000 0.790 248 A CB 0.117 18.867 19.000 -0.416 0.000 1.046 248 A HN 0.249 nan 8.150 nan 0.000 0.496 249 S N 2.415 118.050 115.700 -0.109 0.000 2.576 249 S HA 0.487 4.955 4.470 -0.002 0.000 0.276 249 S C -0.266 174.298 174.600 -0.059 0.000 1.339 249 S CA -0.436 57.714 58.200 -0.083 0.000 1.039 249 S CB 0.659 63.799 63.200 -0.100 0.000 0.902 249 S HN 0.881 nan 8.310 nan 0.000 0.516 250 L N 3.376 124.575 121.223 -0.039 0.000 2.356 250 L HA 0.690 5.029 4.340 -0.002 0.000 0.277 250 L C -0.970 175.910 176.870 0.017 0.000 0.996 250 L CA -0.969 53.870 54.840 -0.001 0.000 0.822 250 L CB 1.392 43.463 42.059 0.021 0.000 1.256 250 L HN 0.910 nan 8.230 nan 0.000 0.413 251 I N 4.117 124.711 120.570 0.039 0.000 2.378 251 I HA 0.624 4.793 4.170 -0.002 0.000 0.291 251 I C -0.017 176.189 176.117 0.148 0.000 0.992 251 I CA -0.293 61.061 61.300 0.090 0.000 1.154 251 I CB 1.444 39.488 38.000 0.074 0.000 1.315 251 I HN 0.682 nan 8.210 nan 0.000 0.448 252 G N 8.284 117.267 108.800 0.305 0.000 2.335 252 G HA2 0.575 4.534 3.960 -0.002 0.000 0.316 252 G HA3 0.575 4.534 3.960 -0.002 0.000 0.316 252 G C -1.127 173.807 174.900 0.057 0.000 1.129 252 G CA -0.474 44.724 45.100 0.162 0.000 0.899 252 G HN 0.388 nan 8.290 nan 0.000 0.448 253 L N 1.934 123.175 121.223 0.030 0.000 2.349 253 L HA 0.701 5.040 4.340 -0.002 0.000 0.278 253 L C 0.138 177.055 176.870 0.079 0.000 0.996 253 L CA -0.593 54.302 54.840 0.091 0.000 0.825 253 L CB 0.939 43.111 42.059 0.188 0.000 1.243 253 L HN 0.556 nan 8.230 nan 0.000 0.412 254 T N 0.654 115.253 114.554 0.075 0.000 2.894 254 T HA 0.693 5.042 4.350 -0.002 0.000 0.309 254 T C 0.495 175.240 174.700 0.073 0.000 1.208 254 T CA 0.415 62.582 62.100 0.111 0.000 1.016 254 T CB 1.933 70.870 68.868 0.115 0.000 1.192 254 T HN 0.642 nan 8.240 nan 0.000 0.491 255 A N 1.660 124.508 122.820 0.046 0.000 1.956 255 A HA 0.291 4.609 4.320 -0.002 0.000 0.212 255 A C 1.172 178.760 177.584 0.007 0.000 1.188 255 A CA 1.111 53.170 52.037 0.037 0.000 0.675 255 A CB -0.290 18.738 19.000 0.048 0.000 0.845 255 A HN 0.953 nan 8.150 nan 0.000 0.455 256 T N -1.092 113.418 114.554 -0.074 0.000 3.262 256 T HA 0.695 5.044 4.350 -0.002 0.000 0.374 256 T C -0.466 174.212 174.700 -0.038 0.000 1.504 256 T CA 0.161 62.214 62.100 -0.077 0.000 1.158 256 T CB 0.482 69.254 68.868 -0.161 0.000 1.157 256 T HN 0.779 nan 8.240 nan 0.000 0.644 257 A N 2.696 125.535 122.820 0.031 0.000 2.385 257 A HA 0.704 5.023 4.320 -0.002 0.000 0.290 257 A C 0.163 177.792 177.584 0.075 0.000 1.094 257 A CA -0.817 51.259 52.037 0.066 0.000 0.729 257 A CB 1.166 20.201 19.000 0.059 0.000 1.194 257 A HN 0.594 nan 8.150 nan 0.000 0.442 258 T N 1.171 115.771 114.554 0.076 0.000 2.918 258 T HA 0.173 4.522 4.350 -0.002 0.000 0.283 258 T C 1.437 176.173 174.700 0.060 0.000 1.001 258 T CA -0.239 61.895 62.100 0.057 0.000 1.041 258 T CB 1.092 69.981 68.868 0.036 0.000 1.028 258 T HN 0.696 nan 8.240 nan 0.000 0.511 259 N N 0.471 119.198 118.700 0.045 0.000 2.364 259 N HA -0.161 4.578 4.740 -0.002 0.000 0.183 259 N C 2.020 177.546 175.510 0.028 0.000 1.022 259 N CA 1.986 55.065 53.050 0.048 0.000 0.883 259 N CB -0.246 38.262 38.487 0.034 0.000 0.965 259 N HN 0.812 nan 8.380 nan 0.000 0.438 260 H N -1.614 117.449 119.070 -0.011 0.000 2.465 260 H HA 0.228 4.783 4.556 -0.002 0.000 0.289 260 H C 2.347 177.667 175.328 -0.015 0.000 1.022 260 H CA 1.155 57.160 56.048 -0.070 0.000 1.340 260 H CB -0.558 29.094 29.762 -0.183 0.000 1.437 260 H HN 0.123 nan 8.280 nan 0.000 0.539 261 V N 0.761 120.709 119.914 0.057 0.000 2.427 261 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 261 V C 2.691 178.875 176.094 0.150 0.000 1.051 261 V CA 1.510 63.896 62.300 0.144 0.000 1.048 261 V CB -0.507 31.417 31.823 0.168 0.000 0.666 261 V HN 0.633 nan 8.190 nan 0.000 0.456 262 L N -0.553 120.753 121.223 0.139 0.000 2.072 262 L HA -0.136 4.203 4.340 -0.002 0.000 0.205 262 L C 2.663 179.692 176.870 0.264 0.000 1.079 262 L CA 1.796 56.763 54.840 0.210 0.000 0.752 262 L CB -0.923 41.272 42.059 0.226 0.000 0.906 262 L HN 0.308 nan 8.230 nan 0.000 0.436 263 T N -0.920 113.726 114.554 0.154 0.000 2.720 263 T HA -0.239 4.109 4.350 -0.002 0.000 0.268 263 T C 1.488 176.263 174.700 0.125 0.000 1.037 263 T CA 1.882 64.046 62.100 0.107 0.000 1.144 263 T CB -0.221 68.669 68.868 0.037 0.000 0.864 263 T HN 0.317 nan 8.240 nan 0.000 0.444 264 D N 0.863 121.345 120.400 0.136 0.000 2.084 264 D HA -0.007 4.632 4.640 -0.002 0.000 0.194 264 D C 2.276 178.698 176.300 0.204 0.000 0.990 264 D CA 1.293 55.398 54.000 0.175 0.000 0.826 264 D CB -0.408 40.542 40.800 0.250 0.000 0.971 264 D HN 0.321 nan 8.370 nan 0.000 0.453 265 A N 0.285 123.243 122.820 0.231 0.000 1.908 265 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 265 A C 2.182 179.974 177.584 0.346 0.000 1.181 265 A CA 2.072 54.260 52.037 0.251 0.000 0.627 265 A CB -0.921 18.174 19.000 0.158 0.000 0.818 265 A HN 0.452 nan 8.150 nan 0.000 0.445 266 Q N -0.541 119.499 119.800 0.400 0.000 2.170 266 Q HA -0.199 4.140 4.340 -0.002 0.000 0.203 266 Q C 1.975 178.037 176.000 0.103 0.000 0.976 266 Q CA 1.887 57.818 55.803 0.214 0.000 0.858 266 Q CB -0.097 28.659 28.738 0.031 0.000 0.907 266 Q HN 0.677 nan 8.270 nan 0.000 0.433 267 K N 0.019 120.485 120.400 0.110 0.000 2.062 267 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 267 K C 2.040 178.692 176.600 0.085 0.000 1.051 267 K CA 0.971 57.303 56.287 0.075 0.000 0.941 267 K CB 0.072 32.617 32.500 0.074 0.000 0.719 267 K HN 0.233 nan 8.250 nan 0.000 0.440 268 I N 1.230 121.874 120.570 0.123 0.000 2.264 268 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 268 I C 1.790 177.967 176.117 0.099 0.000 1.111 268 I CA 1.514 62.887 61.300 0.121 0.000 1.382 268 I CB -0.456 37.642 38.000 0.163 0.000 1.060 268 I HN 0.225 nan 8.210 nan 0.000 0.418 269 L N -0.120 121.173 121.223 0.117 0.000 2.591 269 L HA 0.024 4.363 4.340 -0.002 0.000 0.228 269 L C 0.824 177.719 176.870 0.041 0.000 1.133 269 L CA -0.171 54.725 54.840 0.092 0.000 0.880 269 L CB -0.239 41.913 42.059 0.155 0.000 1.033 269 L HN 0.314 nan 8.230 nan 0.000 0.450 270 C N 1.046 120.363 119.300 0.028 0.000 4.300 270 C HA -0.171 4.288 4.460 -0.002 0.000 0.304 270 C C 0.639 175.612 174.990 -0.028 0.000 1.367 270 C CA -0.220 58.795 59.018 -0.004 0.000 2.032 270 C CB -3.081 24.649 27.740 -0.017 0.000 1.285 270 C HN 0.338 nan 8.230 nan 0.000 0.737 271 I N 0.949 121.495 120.570 -0.040 0.000 2.339 271 I HA 0.570 4.739 4.170 -0.002 0.000 0.290 271 I C -0.002 176.047 176.117 -0.114 0.000 0.994 271 I CA 0.444 61.688 61.300 -0.093 0.000 1.191 271 I CB 1.369 39.276 38.000 -0.154 0.000 1.343 271 I HN 0.443 nan 8.210 nan 0.000 0.458 272 E N 5.266 125.398 120.200 -0.113 0.000 2.397 272 E HA 0.510 4.859 4.350 -0.002 0.000 0.293 272 E C -1.078 175.449 176.600 -0.122 0.000 0.930 272 E CA -0.577 55.745 56.400 -0.129 0.000 0.793 272 E CB 1.398 31.041 29.700 -0.096 0.000 1.259 272 E HN 0.519 nan 8.360 nan 0.000 0.406 273 K N 1.209 121.517 120.400 -0.153 0.000 2.209 273 K HA 0.792 5.111 4.320 -0.002 0.000 0.238 273 K C -0.629 175.797 176.600 -0.290 0.000 1.028 273 K CA -0.023 56.136 56.287 -0.213 0.000 0.935 273 K CB 1.591 33.955 32.500 -0.227 0.000 1.162 273 K HN 0.556 nan 8.250 nan 0.000 0.485 274 C N 0.031 119.101 119.300 -0.383 0.000 3.090 274 C HA 0.743 5.202 4.460 -0.002 0.000 0.347 274 C C -1.574 173.113 174.990 -0.505 0.000 1.147 274 C CA -1.207 57.547 59.018 -0.440 0.000 1.305 274 C CB -0.392 27.053 27.740 -0.492 0.000 1.692 274 C HN 0.709 nan 8.230 nan 0.000 0.506 275 F N 2.977 122.697 119.950 -0.383 0.000 2.385 275 F HA 0.499 5.025 4.527 -0.002 0.000 0.336 275 F C 0.997 176.524 175.800 -0.455 0.000 1.100 275 F CA 0.139 57.855 58.000 -0.474 0.000 1.116 275 F CB 1.672 40.147 39.000 -0.874 0.000 1.166 275 F HN 0.468 nan 8.300 nan 0.000 0.511 276 T N 4.436 118.939 114.554 -0.086 0.000 2.809 276 T HA 0.418 4.767 4.350 -0.002 0.000 0.296 276 T C -0.738 174.083 174.700 0.201 0.000 1.015 276 T CA -0.436 61.689 62.100 0.041 0.000 0.954 276 T CB 0.089 69.034 68.868 0.129 0.000 0.950 276 T HN 0.283 nan 8.240 nan 0.000 0.450 277 F N 2.165 122.196 119.950 0.134 0.000 2.411 277 F HA 0.377 4.903 4.527 -0.002 0.000 0.352 277 F C 0.749 176.605 175.800 0.093 0.000 1.123 277 F CA -1.039 57.015 58.000 0.089 0.000 1.044 277 F CB 1.479 40.496 39.000 0.028 0.000 1.135 277 F HN 0.325 nan 8.300 nan 0.000 0.461 278 T N 3.362 118.081 114.554 0.275 0.000 2.788 278 T HA 0.491 4.840 4.350 -0.002 0.000 0.296 278 T C 0.087 174.863 174.700 0.127 0.000 1.009 278 T CA -0.559 61.648 62.100 0.177 0.000 0.949 278 T CB 1.253 70.214 68.868 0.154 0.000 0.946 278 T HN 0.655 nan 8.240 nan 0.000 0.453 279 A N 3.078 125.959 122.820 0.102 0.000 2.425 279 A HA 0.551 4.870 4.320 -0.002 0.000 0.242 279 A C 0.929 178.546 177.584 0.055 0.000 1.077 279 A CA -0.417 51.660 52.037 0.066 0.000 0.781 279 A CB 0.195 19.230 19.000 0.058 0.000 1.020 279 A HN 0.710 nan 8.150 nan 0.000 0.494 280 S N -0.211 115.511 115.700 0.037 0.000 2.560 280 S HA 0.198 4.667 4.470 -0.002 0.000 0.284 280 S C 0.925 175.486 174.600 -0.066 0.000 1.327 280 S CA 0.302 58.506 58.200 0.008 0.000 1.055 280 S CB -0.248 62.946 63.200 -0.011 0.000 0.868 280 S HN 1.023 nan 8.310 nan 0.000 0.506 281 F N 3.950 123.786 119.950 -0.190 0.000 2.293 281 F HA 0.189 4.714 4.527 -0.002 0.000 0.300 281 F C 0.819 176.542 175.800 -0.128 0.000 1.086 281 F CA 0.113 57.860 58.000 -0.421 0.000 1.375 281 F CB -0.593 37.795 39.000 -1.020 0.000 1.045 281 F HN 0.507 nan 8.300 nan 0.000 0.516 282 N N 1.879 119.887 118.700 -1.153 0.000 2.492 282 N HA 0.085 4.824 4.740 -0.002 0.000 0.262 282 N C -0.888 174.469 175.510 -0.254 0.000 1.202 282 N CA -0.027 52.414 53.050 -1.015 0.000 0.926 282 N CB 0.324 38.340 38.487 -0.786 0.000 1.078 282 N HN 0.173 nan 8.380 nan 0.000 0.454 283 R N 4.903 125.353 120.500 -0.083 0.000 2.443 283 R HA 0.242 4.581 4.340 -0.002 0.000 0.287 283 R C -1.913 174.397 176.300 0.017 0.000 1.425 283 R CA -1.454 54.647 56.100 0.002 0.000 1.300 283 R CB 1.271 31.592 30.300 0.034 0.000 1.129 283 R HN 0.591 nan 8.270 nan 0.000 0.577 284 P HA -0.145 nan 4.420 nan 0.000 0.225 284 P C 0.472 177.805 177.300 0.055 0.000 1.148 284 P CA 1.032 64.175 63.100 0.071 0.000 0.779 284 P CB 0.292 32.037 31.700 0.076 0.000 0.780 285 N N -0.179 118.536 118.700 0.026 0.000 2.398 285 N HA -0.013 4.726 4.740 -0.002 0.000 0.188 285 N C 0.432 175.942 175.510 0.000 0.000 1.122 285 N CA 0.134 53.198 53.050 0.024 0.000 0.866 285 N CB -0.471 38.029 38.487 0.021 0.000 0.970 285 N HN 0.215 nan 8.380 nan 0.000 0.462 286 L N 1.370 122.542 121.223 -0.084 0.000 2.290 286 L HA 0.234 4.573 4.340 -0.002 0.000 0.284 286 L C -0.603 176.107 176.870 -0.265 0.000 1.078 286 L CA -0.941 53.763 54.840 -0.226 0.000 0.815 286 L CB 0.557 42.338 42.059 -0.463 0.000 1.162 286 L HN 0.052 nan 8.230 nan 0.000 0.435 287 Y N 3.814 123.990 120.300 -0.207 0.000 2.350 287 Y HA 0.304 4.853 4.550 -0.002 0.000 0.340 287 Y C -0.874 174.985 175.900 -0.068 0.000 1.006 287 Y CA -0.425 57.619 58.100 -0.095 0.000 1.166 287 Y CB 0.410 38.892 38.460 0.036 0.000 1.168 287 Y HN 0.293 nan 8.280 nan 0.000 0.502 288 Y N 4.770 124.852 120.300 -0.362 0.000 2.335 288 Y HA 0.404 4.953 4.550 -0.002 0.000 0.339 288 Y C 0.066 175.768 175.900 -0.330 0.000 0.987 288 Y CA -0.842 57.171 58.100 -0.146 0.000 1.140 288 Y CB 1.218 39.714 38.460 0.060 0.000 1.173 288 Y HN 0.626 nan 8.280 nan 0.000 0.486 289 E N 1.651 121.901 120.200 0.084 0.000 2.340 289 E HA 0.716 5.065 4.350 -0.002 0.000 0.273 289 E C -2.021 174.610 176.600 0.052 0.000 0.891 289 E CA -0.791 55.624 56.400 0.025 0.000 0.757 289 E CB 1.964 31.732 29.700 0.113 0.000 1.231 289 E HN 0.379 nan 8.360 nan 0.000 0.439 290 V N 4.063 123.954 119.914 -0.038 0.000 2.378 290 V HA 0.482 4.601 4.120 -0.002 0.000 0.288 290 V C -0.207 175.859 176.094 -0.046 0.000 1.016 290 V CA -0.561 61.701 62.300 -0.063 0.000 0.840 290 V CB 1.295 33.023 31.823 -0.159 0.000 0.994 290 V HN 0.628 nan 8.190 nan 0.000 0.431 291 R N 2.432 122.871 120.500 -0.102 0.000 2.720 291 R HA 0.535 4.874 4.340 -0.002 0.000 0.272 291 R C -0.409 175.933 176.300 0.071 0.000 0.991 291 R CA -1.027 55.042 56.100 -0.052 0.000 1.010 291 R CB 1.251 31.440 30.300 -0.186 0.000 1.141 291 R HN 0.615 nan 8.270 nan 0.000 0.494 292 Q N 2.398 122.251 119.800 0.089 0.000 2.274 292 Q HA -0.040 4.298 4.340 -0.002 0.000 0.280 292 Q C -0.738 175.306 176.000 0.073 0.000 1.047 292 Q CA 0.754 56.590 55.803 0.055 0.000 0.907 292 Q CB 0.552 29.295 28.738 0.009 0.000 1.171 292 Q HN 0.351 nan 8.270 nan 0.000 0.381 293 K N 5.934 126.308 120.400 -0.043 0.000 2.339 293 K HA 0.295 4.614 4.320 -0.002 0.000 0.286 293 K C -2.288 174.079 176.600 -0.388 0.000 1.050 293 K CA -1.807 54.281 56.287 -0.331 0.000 0.956 293 K CB 0.491 32.783 32.500 -0.348 0.000 0.990 293 K HN 0.465 nan 8.250 nan 0.000 0.475 294 P HA -0.044 nan 4.420 nan 0.000 0.268 294 P C 0.145 177.303 177.300 -0.237 0.000 1.205 294 P CA -0.125 62.806 63.100 -0.281 0.000 0.771 294 P CB 1.223 32.807 31.700 -0.194 0.000 0.858 295 S N 1.785 117.406 115.700 -0.131 0.000 2.383 295 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 295 S C 0.919 175.496 174.600 -0.038 0.000 1.026 295 S CA 0.516 58.667 58.200 -0.081 0.000 0.981 295 S CB -0.667 62.496 63.200 -0.061 0.000 0.818 295 S HN 0.521 nan 8.310 nan 0.000 0.472 296 N N 1.968 120.653 118.700 -0.024 0.000 2.458 296 N HA 0.055 4.794 4.740 -0.002 0.000 0.270 296 N C 1.038 176.583 175.510 0.057 0.000 1.102 296 N CA 0.760 53.819 53.050 0.015 0.000 0.967 296 N CB 1.512 40.008 38.487 0.014 0.000 1.078 296 N HN 0.527 nan 8.380 nan 0.000 0.471 297 T N -0.033 114.571 114.554 0.083 0.000 2.951 297 T HA -0.065 4.284 4.350 -0.002 0.000 0.268 297 T C 1.374 176.160 174.700 0.143 0.000 1.073 297 T CA 0.853 63.042 62.100 0.149 0.000 1.134 297 T CB 0.023 68.972 68.868 0.135 0.000 0.884 297 T HN 0.414 nan 8.240 nan 0.000 0.479 298 E N 1.324 121.577 120.200 0.089 0.000 2.190 298 E HA 0.004 4.353 4.350 -0.002 0.000 0.191 298 E C 1.903 178.543 176.600 0.066 0.000 0.978 298 E CA 0.640 57.078 56.400 0.063 0.000 0.839 298 E CB -0.514 29.210 29.700 0.039 0.000 0.787 298 E HN 0.685 nan 8.360 nan 0.000 0.473 299 D N -0.068 120.377 120.400 0.075 0.000 2.178 299 D HA -0.070 4.569 4.640 -0.002 0.000 0.201 299 D C 1.454 177.838 176.300 0.139 0.000 0.980 299 D CA 0.650 54.697 54.000 0.078 0.000 0.842 299 D CB -0.278 40.554 40.800 0.054 0.000 0.948 299 D HN 0.221 nan 8.370 nan 0.000 0.472 300 F N 1.130 121.046 119.950 -0.057 0.000 2.163 300 F HA -0.046 4.480 4.527 -0.001 0.000 0.297 300 F C 2.007 177.754 175.800 -0.087 0.000 1.094 300 F CA 0.461 58.390 58.000 -0.119 0.000 1.290 300 F CB -0.319 38.584 39.000 -0.161 0.000 1.017 300 F HN -0.148 nan 8.300 nan 0.000 0.483 301 I N 0.412 120.958 120.570 -0.041 0.000 2.226 301 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 301 I C 2.250 178.330 176.117 -0.062 0.000 1.100 301 I CA 1.334 62.563 61.300 -0.118 0.000 1.374 301 I CB -1.160 36.809 38.000 -0.051 0.000 1.057 301 I HN 0.243 nan 8.210 nan 0.000 0.413 302 E N 0.621 120.818 120.200 -0.005 0.000 2.085 302 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 302 E C 1.677 178.286 176.600 0.016 0.000 0.994 302 E CA 1.419 57.823 56.400 0.007 0.000 0.801 302 E CB 0.003 29.716 29.700 0.022 0.000 0.743 302 E HN 0.457 nan 8.360 nan 0.000 0.453 303 D N 0.424 120.850 120.400 0.044 0.000 2.144 303 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 303 D C 1.910 178.246 176.300 0.059 0.000 0.978 303 D CA 0.772 54.821 54.000 0.081 0.000 0.833 303 D CB -0.135 40.766 40.800 0.168 0.000 0.961 303 D HN 0.192 nan 8.370 nan 0.000 0.470 304 I N 0.290 120.844 120.570 -0.027 0.000 2.252 304 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 304 I C 2.228 178.337 176.117 -0.013 0.000 1.102 304 I CA 0.529 61.805 61.300 -0.040 0.000 1.385 304 I CB 0.018 37.902 38.000 -0.194 0.000 1.064 304 I HN -0.107 nan 8.210 nan 0.000 0.414 305 V N 0.759 120.659 119.914 -0.024 0.000 2.407 305 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 305 V C 2.359 178.446 176.094 -0.012 0.000 1.055 305 V CA 1.716 64.008 62.300 -0.013 0.000 1.049 305 V CB -0.707 31.107 31.823 -0.016 0.000 0.662 305 V HN 0.377 nan 8.190 nan 0.000 0.455 306 K N -0.163 120.232 120.400 -0.008 0.000 2.103 306 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 306 K C 2.063 178.628 176.600 -0.059 0.000 1.048 306 K CA 1.406 57.681 56.287 -0.020 0.000 0.930 306 K CB -0.283 32.215 32.500 -0.002 0.000 0.716 306 K HN 0.368 nan 8.250 nan 0.000 0.444 307 L N 0.445 121.633 121.223 -0.059 0.000 2.044 307 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 307 L C 2.297 179.063 176.870 -0.173 0.000 1.075 307 L CA 1.065 55.801 54.840 -0.174 0.000 0.747 307 L CB -0.299 41.733 42.059 -0.045 0.000 0.903 307 L HN 0.149 nan 8.230 nan 0.000 0.435 308 I N -0.001 120.545 120.570 -0.040 0.000 2.252 308 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 308 I C 1.666 177.799 176.117 0.027 0.000 1.102 308 I CA 1.129 62.434 61.300 0.008 0.000 1.385 308 I CB -0.245 37.780 38.000 0.040 0.000 1.064 308 I HN 0.332 nan 8.210 nan 0.000 0.414 309 N N 0.426 119.124 118.700 -0.002 0.000 2.336 309 N HA 0.050 4.789 4.740 -0.002 0.000 0.189 309 N C 0.982 176.478 175.510 -0.023 0.000 1.113 309 N CA 0.581 53.634 53.050 0.004 0.000 0.858 309 N CB 0.602 39.091 38.487 0.003 0.000 0.970 309 N HN 0.379 nan 8.380 nan 0.000 0.471 310 G N 0.152 108.910 108.800 -0.071 0.000 2.727 310 G HA2 0.014 3.973 3.960 -0.002 0.000 0.212 310 G HA3 0.014 3.973 3.960 -0.002 0.000 0.212 310 G C 1.086 175.898 174.900 -0.147 0.000 2.076 310 G CA -0.123 44.919 45.100 -0.097 0.000 0.744 310 G HN 0.078 nan 8.290 nan 0.000 0.775 311 R N -0.488 119.842 120.500 -0.283 0.000 2.154 311 R HA -0.138 4.201 4.340 -0.002 0.000 0.248 311 R C 0.985 177.080 176.300 -0.342 0.000 1.155 311 R CA 1.627 57.481 56.100 -0.410 0.000 0.979 311 R CB -0.396 29.481 30.300 -0.706 0.000 0.869 311 R HN 0.570 nan 8.270 nan 0.000 0.452 312 Y N -0.217 120.036 120.300 -0.078 0.000 2.720 312 Y HA 0.157 4.705 4.550 -0.002 0.000 0.277 312 Y C -0.008 175.906 175.900 0.023 0.000 1.144 312 Y CA -0.747 57.327 58.100 -0.044 0.000 1.221 312 Y CB 0.775 39.062 38.460 -0.288 0.000 1.163 312 Y HN -0.208 nan 8.280 nan 0.000 0.537 313 K N 0.702 121.163 120.400 0.101 0.000 2.451 313 K HA 0.271 4.589 4.320 -0.002 0.000 0.280 313 K C 1.236 177.902 176.600 0.110 0.000 1.020 313 K CA 0.917 57.258 56.287 0.090 0.000 1.008 313 K CB 0.162 32.687 32.500 0.042 0.000 0.917 313 K HN 0.871 nan 8.250 nan 0.000 0.478 314 G N 2.452 111.320 108.800 0.113 0.000 2.228 314 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.270 314 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.270 314 G C 0.109 175.074 174.900 0.109 0.000 0.976 314 G CA 1.046 46.204 45.100 0.096 0.000 0.636 314 G HN 0.719 nan 8.290 nan 0.000 0.542 315 Q N 0.449 120.356 119.800 0.178 0.000 2.230 315 Q HA 0.592 4.931 4.340 -0.002 0.000 0.253 315 Q C -0.116 176.020 176.000 0.227 0.000 0.919 315 Q CA -0.367 55.552 55.803 0.193 0.000 0.908 315 Q CB 1.550 30.452 28.738 0.273 0.000 1.245 315 Q HN 0.228 nan 8.270 nan 0.000 0.437 316 S N 0.404 116.135 115.700 0.052 0.000 2.565 316 S HA 0.671 5.140 4.470 -0.002 0.000 0.276 316 S C -0.022 174.417 174.600 -0.268 0.000 1.326 316 S CA -0.392 57.765 58.200 -0.071 0.000 1.045 316 S CB 1.044 64.064 63.200 -0.300 0.000 0.918 316 S HN 0.733 nan 8.310 nan 0.000 0.505 317 G N 0.890 109.418 108.800 -0.454 0.000 2.645 317 G HA2 0.676 4.635 3.960 -0.002 0.000 0.292 317 G HA3 0.676 4.635 3.960 -0.002 0.000 0.292 317 G C -1.712 172.828 174.900 -0.599 0.000 1.415 317 G CA -0.728 43.573 45.100 -1.332 0.000 0.785 317 G HN 0.611 nan 8.290 nan 0.000 0.483 318 I N 0.013 120.200 120.570 -0.638 0.000 2.608 318 I HA 0.461 4.630 4.170 -0.002 0.000 0.295 318 I C -0.743 175.156 176.117 -0.363 0.000 1.049 318 I CA -0.747 60.251 61.300 -0.503 0.000 1.063 318 I CB 2.553 40.214 38.000 -0.566 0.000 1.248 318 I HN 0.206 nan 8.210 nan 0.000 0.424 319 I N 5.508 125.859 120.570 -0.364 0.000 2.355 319 I HA 0.303 4.472 4.170 -0.002 0.000 0.288 319 I C -0.968 174.937 176.117 -0.352 0.000 0.999 319 I CA -0.476 60.706 61.300 -0.196 0.000 1.163 319 I CB 0.804 38.768 38.000 -0.060 0.000 1.316 319 I HN 0.415 nan 8.210 nan 0.000 0.454 320 Y N 4.822 125.030 120.300 -0.153 0.000 2.313 320 Y HA 0.362 4.911 4.550 -0.002 0.000 0.332 320 Y C 0.309 176.234 175.900 0.042 0.000 1.071 320 Y CA -0.267 57.746 58.100 -0.144 0.000 1.169 320 Y CB 1.261 39.508 38.460 -0.356 0.000 1.192 320 Y HN 0.509 nan 8.280 nan 0.000 0.487 321 C N 4.017 123.462 119.300 0.242 0.000 2.614 321 C HA 0.204 4.663 4.460 -0.002 0.000 0.320 321 C C 1.373 176.530 174.990 0.278 0.000 1.200 321 C CA -1.037 58.111 59.018 0.217 0.000 1.700 321 C CB 0.864 28.612 27.740 0.013 0.000 2.275 321 C HN 1.002 nan 8.230 nan 0.000 0.492 322 F N 2.662 122.726 119.950 0.191 0.000 2.075 322 F HA -0.001 4.525 4.527 -0.002 0.000 0.297 322 F C 1.398 177.252 175.800 0.091 0.000 1.113 322 F CA 1.948 60.038 58.000 0.149 0.000 1.218 322 F CB -0.101 38.992 39.000 0.155 0.000 0.984 322 F HN 0.669 nan 8.300 nan 0.000 0.472 323 S N -0.929 114.690 115.700 -0.135 0.000 2.726 323 S HA 0.334 4.803 4.470 -0.002 0.000 0.308 323 S C 0.424 174.919 174.600 -0.176 0.000 1.115 323 S CA -0.673 57.358 58.200 -0.281 0.000 0.965 323 S CB 1.591 64.714 63.200 -0.129 0.000 1.145 323 S HN 0.394 nan 8.310 nan 0.000 0.532 324 Q N 0.313 119.947 119.800 -0.277 0.000 2.123 324 Q HA -0.025 4.314 4.340 -0.002 0.000 0.199 324 Q C 1.942 177.737 176.000 -0.341 0.000 0.966 324 Q CA 0.984 56.487 55.803 -0.500 0.000 0.845 324 Q CB -0.215 27.979 28.738 -0.907 0.000 0.907 324 Q HN 0.726 nan 8.270 nan 0.000 0.439 325 K N 0.900 121.185 120.400 -0.193 0.000 2.026 325 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 325 K C 1.316 177.886 176.600 -0.049 0.000 1.048 325 K CA 1.598 57.832 56.287 -0.089 0.000 0.929 325 K CB 0.099 32.576 32.500 -0.038 0.000 0.713 325 K HN 0.079 nan 8.250 nan 0.000 0.439 326 D N 0.225 120.609 120.400 -0.027 0.000 2.116 326 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 326 D C 2.028 178.261 176.300 -0.113 0.000 0.998 326 D CA 1.868 55.848 54.000 -0.034 0.000 0.836 326 D CB -0.308 40.507 40.800 0.024 0.000 0.951 326 D HN 0.345 nan 8.370 nan 0.000 0.449 327 S N 0.239 115.886 115.700 -0.088 0.000 2.368 327 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 327 S C 1.815 176.387 174.600 -0.046 0.000 1.029 327 S CA 0.868 59.023 58.200 -0.076 0.000 0.988 327 S CB -0.365 62.834 63.200 -0.002 0.000 0.838 327 S HN 0.289 nan 8.310 nan 0.000 0.462 328 E N 1.106 121.302 120.200 -0.006 0.000 2.150 328 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 328 E C 2.469 179.054 176.600 -0.024 0.000 0.985 328 E CA 1.231 57.634 56.400 0.006 0.000 0.814 328 E CB -0.177 29.544 29.700 0.035 0.000 0.752 328 E HN 0.694 nan 8.360 nan 0.000 0.466 329 Q N 0.201 119.980 119.800 -0.035 0.000 2.062 329 Q HA -0.069 4.270 4.340 -0.002 0.000 0.196 329 Q C 2.406 178.377 176.000 -0.048 0.000 0.967 329 Q CA 0.852 56.638 55.803 -0.029 0.000 0.832 329 Q CB 0.196 28.929 28.738 -0.009 0.000 0.899 329 Q HN 0.115 nan 8.270 nan 0.000 0.442 330 V N 0.791 120.649 119.914 -0.094 0.000 2.343 330 V HA -0.264 3.854 4.120 -0.002 0.000 0.247 330 V C 2.152 178.188 176.094 -0.096 0.000 1.051 330 V CA 2.140 64.365 62.300 -0.125 0.000 1.036 330 V CB -0.792 30.877 31.823 -0.258 0.000 0.654 330 V HN 0.451 nan 8.190 nan 0.000 0.451 331 T N 0.055 114.556 114.554 -0.089 0.000 2.622 331 T HA -0.198 4.151 4.350 -0.002 0.000 0.266 331 T C 1.973 176.643 174.700 -0.050 0.000 1.047 331 T CA 1.806 63.865 62.100 -0.070 0.000 1.159 331 T CB -0.389 68.440 68.868 -0.065 0.000 0.863 331 T HN 0.265 nan 8.240 nan 0.000 0.422 332 V N 1.644 121.535 119.914 -0.040 0.000 2.250 332 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 332 V C 2.761 178.836 176.094 -0.032 0.000 1.060 332 V CA 2.195 64.477 62.300 -0.030 0.000 1.030 332 V CB -1.018 30.793 31.823 -0.021 0.000 0.643 332 V HN 0.461 nan 8.190 nan 0.000 0.445 333 S N -0.196 115.485 115.700 -0.033 0.000 2.365 333 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 333 S C 1.861 176.438 174.600 -0.037 0.000 1.039 333 S CA 1.859 60.041 58.200 -0.030 0.000 1.033 333 S CB -0.426 62.757 63.200 -0.028 0.000 0.887 333 S HN 0.477 nan 8.310 nan 0.000 0.447 334 L N 1.015 122.210 121.223 -0.046 0.000 2.093 334 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 334 L C 2.757 179.597 176.870 -0.049 0.000 1.085 334 L CA 1.126 55.939 54.840 -0.044 0.000 0.755 334 L CB -0.553 41.481 42.059 -0.041 0.000 0.904 334 L HN 0.359 nan 8.230 nan 0.000 0.435 335 Q N -0.093 119.677 119.800 -0.051 0.000 2.050 335 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 335 Q C 1.938 177.901 176.000 -0.063 0.000 0.980 335 Q CA 1.456 57.221 55.803 -0.064 0.000 0.840 335 Q CB -0.178 28.531 28.738 -0.048 0.000 0.898 335 Q HN 0.463 nan 8.270 nan 0.000 0.424 336 N N 0.499 119.173 118.700 -0.044 0.000 2.348 336 N HA -0.118 4.621 4.740 -0.002 0.000 0.185 336 N C 0.909 176.397 175.510 -0.037 0.000 1.019 336 N CA 0.998 54.027 53.050 -0.035 0.000 0.880 336 N CB 0.037 38.509 38.487 -0.025 0.000 0.965 336 N HN 0.244 nan 8.380 nan 0.000 0.437 337 L N -0.945 120.253 121.223 -0.041 0.000 2.791 337 L HA 0.309 4.648 4.340 -0.002 0.000 0.239 337 L C 1.156 177.996 176.870 -0.050 0.000 1.203 337 L CA -0.104 54.713 54.840 -0.037 0.000 1.002 337 L CB 0.050 42.091 42.059 -0.029 0.000 1.295 337 L HN 0.119 nan 8.230 nan 0.000 0.504 338 G N -0.007 108.746 108.800 -0.078 0.000 2.176 338 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.253 338 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.253 338 G C 0.292 175.082 174.900 -0.182 0.000 0.979 338 G CA -0.429 44.600 45.100 -0.119 0.000 0.641 338 G HN 0.158 nan 8.290 nan 0.000 0.530 339 I N 1.451 121.943 120.570 -0.130 0.000 2.474 339 I HA 0.243 4.412 4.170 -0.002 0.000 0.287 339 I C 0.695 176.719 176.117 -0.155 0.000 1.048 339 I CA -0.823 60.423 61.300 -0.090 0.000 1.383 339 I CB 0.406 38.400 38.000 -0.010 0.000 1.412 339 I HN 0.111 nan 8.210 nan 0.000 0.531 340 H N 4.488 123.584 119.070 0.044 0.000 3.092 340 H HA 0.445 5.000 4.556 -0.002 0.000 0.263 340 H C 0.235 175.593 175.328 0.049 0.000 1.611 340 H CA -0.116 55.959 56.048 0.044 0.000 1.457 340 H CB 0.204 29.997 29.762 0.052 0.000 1.731 340 H HN 0.692 nan 8.280 nan 0.000 0.532 341 A N 2.491 125.358 122.820 0.078 0.000 2.337 341 A HA 0.743 5.061 4.320 -0.002 0.000 0.329 341 A C 0.383 177.966 177.584 -0.002 0.000 1.146 341 A CA -0.341 51.714 52.037 0.029 0.000 0.800 341 A CB 1.133 20.126 19.000 -0.011 0.000 1.220 341 A HN 0.643 nan 8.150 nan 0.000 0.472 342 G N 0.090 108.856 108.800 -0.056 0.000 2.617 342 G HA2 0.686 4.645 3.960 -0.002 0.000 0.306 342 G HA3 0.686 4.645 3.960 -0.002 0.000 0.306 342 G C -0.387 174.419 174.900 -0.158 0.000 1.360 342 G CA 0.140 45.189 45.100 -0.085 0.000 0.983 342 G HN 1.350 nan 8.290 nan 0.000 0.496 343 A N 1.273 124.021 122.820 -0.119 0.000 2.310 343 A HA 0.747 5.066 4.320 -0.002 0.000 0.299 343 A C -1.396 176.115 177.584 -0.121 0.000 1.147 343 A CA -0.574 51.394 52.037 -0.115 0.000 0.818 343 A CB 0.783 19.750 19.000 -0.054 0.000 1.096 343 A HN 0.989 nan 8.150 nan 0.000 0.495 344 Y N 2.632 122.775 120.300 -0.261 0.000 2.332 344 Y HA 0.524 5.073 4.550 -0.002 0.000 0.325 344 Y C -0.441 175.403 175.900 -0.093 0.000 1.054 344 Y CA -0.483 57.470 58.100 -0.245 0.000 1.119 344 Y CB 1.345 39.588 38.460 -0.361 0.000 1.168 344 Y HN 1.072 nan 8.280 nan 0.000 0.439 345 H N 2.247 121.286 119.070 -0.051 0.000 2.990 345 H HA 0.724 5.279 4.556 -0.002 0.000 0.343 345 H C -0.022 175.263 175.328 -0.072 0.000 1.270 345 H CA -0.602 55.464 56.048 0.030 0.000 1.118 345 H CB 1.178 30.936 29.762 -0.007 0.000 1.861 345 H HN 0.443 nan 8.280 nan 0.000 0.544 346 A N 0.515 123.447 122.820 0.186 0.000 2.015 346 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 346 A C 1.079 178.693 177.584 0.050 0.000 1.163 346 A CA 1.703 53.791 52.037 0.085 0.000 0.646 346 A CB -0.937 18.123 19.000 0.100 0.000 0.806 346 A HN 0.755 nan 8.150 nan 0.000 0.448 347 N N -0.554 118.266 118.700 0.200 0.000 2.383 347 N HA 0.253 4.992 4.740 -0.002 0.000 0.192 347 N C 0.069 175.576 175.510 -0.006 0.000 1.141 347 N CA -0.063 53.062 53.050 0.125 0.000 0.851 347 N CB -0.043 38.551 38.487 0.179 0.000 0.976 347 N HN 0.446 nan 8.380 nan 0.000 0.465 348 L N 0.259 121.304 121.223 -0.296 0.000 2.476 348 L HA 0.183 4.521 4.340 -0.002 0.000 0.255 348 L C 0.758 177.502 176.870 -0.211 0.000 1.218 348 L CA -0.363 54.268 54.840 -0.348 0.000 0.819 348 L CB 0.384 42.101 42.059 -0.570 0.000 1.119 348 L HN 0.058 nan 8.230 nan 0.000 0.485 349 E N 1.667 121.767 120.200 -0.167 0.000 2.313 349 E HA 0.121 4.470 4.350 -0.002 0.000 0.276 349 E C -1.604 174.922 176.600 -0.124 0.000 1.031 349 E CA -1.669 54.664 56.400 -0.111 0.000 0.857 349 E CB 0.956 30.609 29.700 -0.078 0.000 1.040 349 E HN 0.184 nan 8.360 nan 0.000 0.408 350 P HA -0.255 nan 4.420 nan 0.000 0.217 350 P C 0.806 178.073 177.300 -0.055 0.000 1.151 350 P CA 2.010 65.068 63.100 -0.069 0.000 0.849 350 P CB 0.178 31.857 31.700 -0.036 0.000 0.787 351 E N 0.366 120.536 120.200 -0.049 0.000 2.152 351 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 351 E C 1.863 178.440 176.600 -0.039 0.000 0.983 351 E CA 1.393 57.774 56.400 -0.032 0.000 0.818 351 E CB -1.369 28.314 29.700 -0.028 0.000 0.758 351 E HN 0.257 nan 8.360 nan 0.000 0.467 352 D N 0.019 120.373 120.400 -0.077 0.000 2.097 352 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 352 D C 1.974 178.205 176.300 -0.115 0.000 0.984 352 D CA 1.347 55.289 54.000 -0.098 0.000 0.826 352 D CB -0.029 40.684 40.800 -0.145 0.000 0.973 352 D HN 0.362 nan 8.370 nan 0.000 0.460 353 K N -0.349 119.932 120.400 -0.199 0.000 2.097 353 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 353 K C 2.193 178.870 176.600 0.129 0.000 1.049 353 K CA 1.322 57.441 56.287 -0.280 0.000 0.933 353 K CB -0.061 32.121 32.500 -0.530 0.000 0.717 353 K HN 0.050 nan 8.250 nan 0.000 0.442 354 T N 0.274 114.889 114.554 0.102 0.000 2.737 354 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 354 T C 1.846 176.639 174.700 0.155 0.000 1.038 354 T CA 1.789 63.981 62.100 0.154 0.000 1.144 354 T CB -0.386 68.525 68.868 0.071 0.000 0.866 354 T HN 0.261 nan 8.240 nan 0.000 0.434 355 T N 1.967 116.576 114.554 0.091 0.000 2.720 355 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 355 T C 2.162 176.939 174.700 0.127 0.000 1.037 355 T CA 0.960 63.109 62.100 0.082 0.000 1.144 355 T CB -0.592 68.299 68.868 0.039 0.000 0.864 355 T HN 0.128 nan 8.240 nan 0.000 0.444 356 V N 0.678 120.676 119.914 0.139 0.000 2.343 356 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 356 V C 2.226 178.487 176.094 0.277 0.000 1.051 356 V CA 1.914 64.305 62.300 0.152 0.000 1.036 356 V CB -0.637 31.239 31.823 0.089 0.000 0.654 356 V HN 0.654 nan 8.190 nan 0.000 0.451 357 H N -0.310 118.922 119.070 0.269 0.000 2.357 357 H HA -0.140 4.415 4.556 -0.002 0.000 0.301 357 H C 2.666 178.190 175.328 0.326 0.000 1.082 357 H CA 1.521 57.789 56.048 0.366 0.000 1.342 357 H CB 0.177 30.166 29.762 0.378 0.000 1.389 357 H HN 0.187 nan 8.280 nan 0.000 0.511 358 R N 1.060 121.741 120.500 0.302 0.000 2.082 358 R HA -0.146 4.192 4.340 -0.002 0.000 0.234 358 R C 2.118 178.515 176.300 0.162 0.000 1.136 358 R CA 1.977 58.163 56.100 0.143 0.000 0.935 358 R CB -0.031 30.317 30.300 0.080 0.000 0.842 358 R HN 0.307 nan 8.270 nan 0.000 0.430 359 K N -1.011 119.492 120.400 0.172 0.000 2.209 359 K HA -0.204 4.115 4.320 -0.002 0.000 0.204 359 K C 1.712 178.426 176.600 0.189 0.000 1.048 359 K CA 1.545 57.914 56.287 0.137 0.000 0.940 359 K CB -0.228 32.340 32.500 0.114 0.000 0.729 359 K HN 0.357 nan 8.250 nan 0.000 0.451 360 W N 0.742 122.082 121.300 0.066 0.000 2.494 360 W HA -0.008 4.651 4.660 -0.002 0.000 0.286 360 W C 2.317 178.878 176.519 0.070 0.000 1.218 360 W CA 0.841 58.216 57.345 0.051 0.000 1.313 360 W CB -0.177 29.305 29.460 0.037 0.000 1.105 360 W HN -0.146 nan 8.180 nan 0.000 0.561 361 S N 0.166 115.953 115.700 0.146 0.000 2.383 361 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 361 S C 1.853 176.362 174.600 -0.152 0.000 1.026 361 S CA 1.310 59.445 58.200 -0.108 0.000 0.981 361 S CB -0.645 62.598 63.200 0.072 0.000 0.818 361 S HN 0.270 nan 8.310 nan 0.000 0.472 362 A N 1.281 124.065 122.820 -0.060 0.000 2.235 362 A HA 0.158 4.477 4.320 -0.002 0.000 0.208 362 A C 0.700 178.231 177.584 -0.088 0.000 1.172 362 A CA 0.386 52.385 52.037 -0.063 0.000 0.786 362 A CB -0.464 18.523 19.000 -0.022 0.000 0.804 362 A HN 0.664 nan 8.150 nan 0.000 0.479 363 N N -0.652 117.964 118.700 -0.140 0.000 2.741 363 N HA -0.208 4.531 4.740 -0.002 0.000 0.251 363 N C 0.570 176.035 175.510 -0.076 0.000 1.112 363 N CA 1.307 54.275 53.050 -0.136 0.000 0.750 363 N CB -1.168 37.243 38.487 -0.127 0.000 1.119 363 N HN 0.811 nan 8.380 nan 0.000 0.561 364 E N 0.299 120.472 120.200 -0.045 0.000 2.076 364 E HA 0.099 4.448 4.350 -0.002 0.000 0.190 364 E C 0.759 177.334 176.600 -0.042 0.000 0.979 364 E CA 0.624 56.987 56.400 -0.061 0.000 0.807 364 E CB 0.373 30.055 29.700 -0.030 0.000 0.761 364 E HN 0.405 nan 8.360 nan 0.000 0.454 365 I N 1.637 122.253 120.570 0.076 0.000 2.331 365 I HA 0.007 4.176 4.170 -0.002 0.000 0.292 365 I C 1.290 177.541 176.117 0.224 0.000 0.998 365 I CA -0.037 61.367 61.300 0.174 0.000 1.267 365 I CB 1.575 39.709 38.000 0.225 0.000 1.386 365 I HN 0.056 nan 8.210 nan 0.000 0.476 366 Q N 4.974 124.908 119.800 0.224 0.000 2.137 366 Q HA 0.025 4.364 4.340 -0.002 0.000 0.198 366 Q C -0.340 175.844 176.000 0.306 0.000 0.960 366 Q CA 1.040 56.975 55.803 0.221 0.000 0.847 366 Q CB 0.595 29.471 28.738 0.229 0.000 0.915 366 Q HN 0.561 nan 8.270 nan 0.000 0.448 367 V N 0.991 121.064 119.914 0.264 0.000 2.577 367 V HA 0.355 4.474 4.120 -0.002 0.000 0.303 367 V C -0.651 175.372 176.094 -0.117 0.000 1.042 367 V CA -0.922 61.451 62.300 0.122 0.000 0.872 367 V CB 1.828 33.731 31.823 0.133 0.000 0.998 367 V HN -0.147 nan 8.190 nan 0.000 0.423 368 V N 4.981 124.593 119.914 -0.503 0.000 2.407 368 V HA 0.398 4.517 4.120 -0.002 0.000 0.278 368 V C -0.064 175.642 176.094 -0.647 0.000 1.037 368 V CA -0.420 61.389 62.300 -0.817 0.000 0.900 368 V CB 1.837 32.629 31.823 -1.719 0.000 0.983 368 V HN 0.664 nan 8.190 nan 0.000 0.459 369 V N 5.280 124.926 119.914 -0.448 0.000 2.328 369 V HA 0.827 4.946 4.120 -0.002 0.000 0.278 369 V C 0.314 176.233 176.094 -0.291 0.000 1.021 369 V CA -0.124 61.980 62.300 -0.326 0.000 0.838 369 V CB 1.029 32.730 31.823 -0.203 0.000 0.999 369 V HN 1.003 nan 8.190 nan 0.000 0.447 370 A N 3.649 126.287 122.820 -0.303 0.000 2.556 370 A HA 0.913 5.232 4.320 -0.002 0.000 0.294 370 A C 0.035 177.654 177.584 0.060 0.000 1.091 370 A CA -0.263 51.685 52.037 -0.149 0.000 0.704 370 A CB 1.937 20.734 19.000 -0.339 0.000 1.300 370 A HN 0.759 nan 8.150 nan 0.000 0.406 371 T N -1.474 113.188 114.554 0.180 0.000 2.814 371 T HA 0.412 4.761 4.350 -0.002 0.000 0.284 371 T C 1.378 176.261 174.700 0.305 0.000 0.998 371 T CA 0.228 62.455 62.100 0.212 0.000 0.935 371 T CB 0.253 69.195 68.868 0.123 0.000 1.167 371 T HN 1.740 nan 8.240 nan 0.000 0.545 372 V N -1.333 118.693 119.914 0.186 0.000 2.982 372 V HA 0.011 4.130 4.120 -0.002 0.000 0.265 372 V C 2.767 178.946 176.094 0.141 0.000 1.122 372 V CA 1.488 63.852 62.300 0.106 0.000 1.143 372 V CB -2.192 29.638 31.823 0.012 0.000 0.726 372 V HN 1.008 nan 8.190 nan 0.000 0.507 373 A N -0.306 122.632 122.820 0.197 0.000 2.076 373 A HA -0.050 4.269 4.320 -0.002 0.000 0.220 373 A C 1.238 178.964 177.584 0.237 0.000 1.160 373 A CA 1.117 53.296 52.037 0.236 0.000 0.653 373 A CB -0.709 18.474 19.000 0.306 0.000 0.801 373 A HN 0.649 nan 8.150 nan 0.000 0.455 374 F N 0.219 120.162 119.950 -0.012 0.000 2.377 374 F HA 0.510 5.035 4.527 -0.002 0.000 0.360 374 F C 1.056 176.780 175.800 -0.127 0.000 1.147 374 F CA 0.183 57.967 58.000 -0.359 0.000 1.170 374 F CB 0.514 39.166 39.000 -0.580 0.000 1.339 374 F HN 0.073 nan 8.300 nan 0.000 0.552 375 G N 4.712 113.266 108.800 -0.410 0.000 4.259 375 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.193 375 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.193 375 G C -0.037 174.716 174.900 -0.245 0.000 1.373 375 G CA -0.475 44.474 45.100 -0.252 0.000 1.011 375 G HN 0.419 nan 8.290 nan 0.000 0.408 376 M N 2.604 122.112 119.600 -0.153 0.000 2.408 376 M HA 0.394 4.873 4.480 -0.002 0.000 0.363 376 M C 1.315 177.559 176.300 -0.095 0.000 1.636 376 M CA 2.004 57.255 55.300 -0.081 0.000 1.029 376 M CB 0.063 32.651 32.600 -0.021 0.000 2.068 376 M HN 1.328 nan 8.290 nan 0.000 0.466 377 G N 4.681 113.449 108.800 -0.052 0.000 2.147 377 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 377 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 377 G C -0.232 174.663 174.900 -0.009 0.000 1.005 377 G CA -0.245 44.846 45.100 -0.014 0.000 0.713 377 G HN 0.645 nan 8.290 nan 0.000 0.515 378 I N 2.062 122.571 120.570 -0.102 0.000 2.379 378 I HA 0.282 4.451 4.170 -0.002 0.000 0.290 378 I C 0.583 176.713 176.117 0.022 0.000 1.063 378 I CA -0.601 60.654 61.300 -0.075 0.000 1.351 378 I CB 1.107 38.940 38.000 -0.279 0.000 1.410 378 I HN 0.346 nan 8.210 nan 0.000 0.505 379 D N 4.801 125.249 120.400 0.080 0.000 2.563 379 D HA -0.006 4.633 4.640 -0.002 0.000 0.237 379 D C 0.489 176.818 176.300 0.049 0.000 1.282 379 D CA -0.478 53.554 54.000 0.053 0.000 0.816 379 D CB 0.107 40.929 40.800 0.037 0.000 1.066 379 D HN 0.347 nan 8.370 nan 0.000 0.501 380 K N 2.229 122.679 120.400 0.083 0.000 2.466 380 K HA 0.002 4.321 4.320 -0.002 0.000 0.278 380 K C -1.322 175.255 176.600 -0.038 0.000 1.048 380 K CA -0.627 55.646 56.287 -0.023 0.000 1.088 380 K CB 1.071 33.468 32.500 -0.172 0.000 0.884 380 K HN -0.078 nan 8.250 nan 0.000 0.478 381 P HA -0.076 nan 4.420 nan 0.000 0.224 381 P C -0.283 176.986 177.300 -0.053 0.000 1.157 381 P CA 0.949 64.024 63.100 -0.042 0.000 0.799 381 P CB 0.170 31.848 31.700 -0.037 0.000 0.809 382 D N -0.117 120.227 120.400 -0.094 0.000 2.894 382 D HA 0.100 4.739 4.640 -0.002 0.000 0.273 382 D C -0.233 175.998 176.300 -0.115 0.000 1.328 382 D CA -0.791 53.157 54.000 -0.088 0.000 0.845 382 D CB -0.438 40.307 40.800 -0.093 0.000 1.072 382 D HN -0.108 nan 8.370 nan 0.000 0.484 383 V N 1.526 121.382 119.914 -0.096 0.000 2.405 383 V HA 0.163 4.282 4.120 -0.002 0.000 0.264 383 V C 1.538 177.583 176.094 -0.080 0.000 1.048 383 V CA -0.424 61.817 62.300 -0.099 0.000 0.966 383 V CB 1.171 32.995 31.823 0.001 0.000 1.015 383 V HN 0.169 nan 8.190 nan 0.000 0.477 384 R N 3.654 124.105 120.500 -0.082 0.000 2.254 384 R HA 0.201 4.540 4.340 -0.002 0.000 0.195 384 R C 0.041 176.388 176.300 0.078 0.000 0.957 384 R CA 0.576 56.709 56.100 0.055 0.000 1.024 384 R CB 0.252 30.662 30.300 0.184 0.000 0.952 384 R HN 0.744 nan 8.270 nan 0.000 0.484 385 F N -2.539 117.290 119.950 -0.202 0.000 2.596 385 F HA 0.532 5.058 4.527 -0.002 0.000 0.311 385 F C -1.035 174.705 175.800 -0.100 0.000 1.116 385 F CA -1.472 56.365 58.000 -0.271 0.000 0.957 385 F CB 1.260 39.745 39.000 -0.859 0.000 1.250 385 F HN -0.421 nan 8.300 nan 0.000 0.444 386 V N 4.858 124.819 119.914 0.078 0.000 2.378 386 V HA 0.424 4.543 4.120 -0.002 0.000 0.288 386 V C -0.094 176.191 176.094 0.317 0.000 1.016 386 V CA -0.603 61.765 62.300 0.114 0.000 0.840 386 V CB 1.421 33.341 31.823 0.161 0.000 0.994 386 V HN 0.755 nan 8.190 nan 0.000 0.431 387 I N 4.368 125.133 120.570 0.325 0.000 2.321 387 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 387 I C -0.300 176.036 176.117 0.364 0.000 0.998 387 I CA -0.533 61.027 61.300 0.434 0.000 1.227 387 I CB 1.013 39.298 38.000 0.475 0.000 1.368 387 I HN 0.620 nan 8.210 nan 0.000 0.466 388 H N 5.203 124.580 119.070 0.513 0.000 2.872 388 H HA 0.096 4.651 4.556 -0.002 0.000 0.273 388 H C 1.071 176.774 175.328 0.625 0.000 1.205 388 H CA 0.081 56.451 56.048 0.536 0.000 1.342 388 H CB 0.254 30.317 29.762 0.502 0.000 1.469 388 H HN 0.457 nan 8.280 nan 0.000 0.487 389 H N 2.104 121.477 119.070 0.505 0.000 2.353 389 H HA -0.021 4.534 4.556 -0.002 0.000 0.300 389 H C -0.190 175.453 175.328 0.524 0.000 1.090 389 H CA 1.056 57.413 56.048 0.516 0.000 1.327 389 H CB 0.690 30.609 29.762 0.262 0.000 1.383 389 H HN 0.433 nan 8.280 nan 0.000 0.508 390 S N 0.867 116.918 115.700 0.585 0.000 2.566 390 S HA 0.340 4.809 4.470 -0.002 0.000 0.298 390 S C 0.117 174.977 174.600 0.434 0.000 1.083 390 S CA -0.855 57.599 58.200 0.425 0.000 0.978 390 S CB 2.455 65.889 63.200 0.390 0.000 1.073 390 S HN 0.430 nan 8.310 nan 0.000 0.491 391 M N 0.983 120.756 119.600 0.288 0.000 2.245 391 M HA 0.336 4.815 4.480 -0.002 0.000 0.312 391 M C 0.047 176.471 176.300 0.207 0.000 1.070 391 M CA 0.224 55.630 55.300 0.177 0.000 1.162 391 M CB 0.012 32.639 32.600 0.046 0.000 1.448 391 M HN 0.388 nan 8.290 nan 0.000 0.446 392 S N 0.812 116.580 115.700 0.113 0.000 2.634 392 S HA 0.168 4.636 4.470 -0.002 0.000 0.261 392 S C 0.833 175.477 174.600 0.074 0.000 1.271 392 S CA -0.674 57.605 58.200 0.131 0.000 0.985 392 S CB 0.970 64.214 63.200 0.074 0.000 0.968 392 S HN 0.714 nan 8.310 nan 0.000 0.568 393 K N 0.509 120.954 120.400 0.075 0.000 2.366 393 K HA 0.066 4.385 4.320 -0.002 0.000 0.198 393 K C 0.323 176.918 176.600 -0.008 0.000 1.044 393 K CA 0.449 56.767 56.287 0.052 0.000 0.973 393 K CB 0.082 32.623 32.500 0.068 0.000 0.767 393 K HN 0.615 nan 8.250 nan 0.000 0.475 394 S N -1.550 114.125 115.700 -0.041 0.000 2.567 394 S HA 0.253 4.722 4.470 -0.002 0.000 0.270 394 S C 0.506 175.019 174.600 -0.146 0.000 1.152 394 S CA -0.929 57.218 58.200 -0.089 0.000 0.835 394 S CB 1.028 64.184 63.200 -0.072 0.000 1.115 394 S HN -0.210 nan 8.310 nan 0.000 0.459 395 M N 1.063 120.506 119.600 -0.261 0.000 2.149 395 M HA -0.105 4.374 4.480 -0.002 0.000 0.261 395 M C 1.611 177.788 176.300 -0.206 0.000 1.064 395 M CA 1.864 56.941 55.300 -0.372 0.000 1.102 395 M CB -1.661 30.493 32.600 -0.743 0.000 1.369 395 M HN 0.851 nan 8.290 nan 0.000 0.408 396 E N 0.515 120.600 120.200 -0.191 0.000 2.077 396 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 396 E C 1.769 178.389 176.600 0.033 0.000 0.989 396 E CA 1.143 57.492 56.400 -0.085 0.000 0.800 396 E CB -0.360 29.263 29.700 -0.129 0.000 0.746 396 E HN 0.434 nan 8.360 nan 0.000 0.452 397 N N -0.440 118.248 118.700 -0.020 0.000 2.188 397 N HA -0.154 4.585 4.740 -0.002 0.000 0.184 397 N C 1.539 177.037 175.510 -0.020 0.000 1.018 397 N CA 0.858 53.896 53.050 -0.020 0.000 0.858 397 N CB -0.397 38.076 38.487 -0.023 0.000 0.989 397 N HN 0.290 nan 8.380 nan 0.000 0.426 398 Y N 0.073 120.290 120.300 -0.139 0.000 2.114 398 Y HA -0.312 4.237 4.550 -0.002 0.000 0.284 398 Y C 2.487 178.326 175.900 -0.102 0.000 1.143 398 Y CA 1.496 59.459 58.100 -0.229 0.000 1.135 398 Y CB -0.485 37.735 38.460 -0.399 0.000 0.980 398 Y HN 0.099 nan 8.280 nan 0.000 0.499 399 Y N 1.230 121.414 120.300 -0.193 0.000 2.151 399 Y HA -0.367 4.182 4.550 -0.002 0.000 0.284 399 Y C 2.448 178.292 175.900 -0.093 0.000 1.166 399 Y CA 2.384 60.418 58.100 -0.110 0.000 1.163 399 Y CB -0.538 38.041 38.460 0.199 0.000 0.974 399 Y HN 0.279 nan 8.280 nan 0.000 0.511 400 Q N -0.105 119.633 119.800 -0.103 0.000 2.046 400 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 400 Q C 2.175 178.043 176.000 -0.220 0.000 0.975 400 Q CA 1.951 57.660 55.803 -0.157 0.000 0.836 400 Q CB -0.102 28.619 28.738 -0.027 0.000 0.896 400 Q HN 0.633 nan 8.270 nan 0.000 0.428 401 E N 0.145 120.210 120.200 -0.225 0.000 2.051 401 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 401 E C 2.093 178.671 176.600 -0.037 0.000 0.991 401 E CA 1.483 57.743 56.400 -0.232 0.000 0.799 401 E CB -0.031 29.452 29.700 -0.361 0.000 0.748 401 E HN 0.311 nan 8.360 nan 0.000 0.449 402 S N 0.217 115.795 115.700 -0.203 0.000 2.447 402 S HA -0.040 4.428 4.470 -0.002 0.000 0.233 402 S C 2.041 176.566 174.600 -0.125 0.000 1.006 402 S CA 0.741 58.862 58.200 -0.132 0.000 0.957 402 S CB -0.166 62.788 63.200 -0.411 0.000 0.773 402 S HN 0.302 nan 8.310 nan 0.000 0.507 403 G N 1.538 110.181 108.800 -0.262 0.000 2.813 403 G HA2 0.019 3.977 3.960 -0.002 0.000 0.209 403 G HA3 0.019 3.977 3.960 -0.002 0.000 0.209 403 G C 1.466 176.286 174.900 -0.132 0.000 1.150 403 G CA -0.375 44.556 45.100 -0.281 0.000 0.785 403 G HN 0.480 nan 8.290 nan 0.000 0.535 404 R N 0.432 120.897 120.500 -0.058 0.000 2.316 404 R HA 0.158 4.497 4.340 -0.002 0.000 0.202 404 R C 1.056 177.371 176.300 0.024 0.000 1.029 404 R CA 0.450 56.556 56.100 0.009 0.000 1.018 404 R CB -0.089 30.255 30.300 0.074 0.000 0.888 404 R HN 0.291 nan 8.270 nan 0.000 0.471 405 A N 0.810 123.628 122.820 -0.003 0.000 2.331 405 A HA 0.498 4.817 4.320 -0.002 0.000 0.283 405 A C 0.870 178.444 177.584 -0.017 0.000 1.142 405 A CA 0.270 52.302 52.037 -0.008 0.000 0.812 405 A CB 0.497 19.495 19.000 -0.003 0.000 1.074 405 A HN 0.380 nan 8.150 nan 0.000 0.497 406 G N 1.764 110.557 108.800 -0.011 0.000 2.289 406 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.280 406 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.280 406 G C 0.677 175.572 174.900 -0.008 0.000 1.089 406 G CA 0.256 45.352 45.100 -0.007 0.000 0.939 406 G HN 0.667 nan 8.290 nan 0.000 0.499 407 R N 0.198 120.693 120.500 -0.009 0.000 2.307 407 R HA 0.024 4.363 4.340 -0.002 0.000 0.199 407 R C 1.913 178.211 176.300 -0.003 0.000 1.000 407 R CA 1.323 57.421 56.100 -0.005 0.000 1.023 407 R CB -0.105 30.194 30.300 -0.001 0.000 0.908 407 R HN 0.736 nan 8.270 nan 0.000 0.473 408 D N -0.944 119.452 120.400 -0.006 0.000 2.349 408 D HA -0.045 4.594 4.640 -0.002 0.000 0.224 408 D C -0.088 176.214 176.300 0.003 0.000 1.029 408 D CA -0.023 53.974 54.000 -0.004 0.000 0.879 408 D CB 0.111 40.905 40.800 -0.009 0.000 0.906 408 D HN -0.111 nan 8.370 nan 0.000 0.528 409 D N -1.363 119.040 120.400 0.005 0.000 2.946 409 D HA -0.188 4.451 4.640 -0.002 0.000 0.202 409 D C 0.007 176.316 176.300 0.016 0.000 1.068 409 D CA 0.755 54.762 54.000 0.011 0.000 1.011 409 D CB -1.336 39.472 40.800 0.013 0.000 1.105 409 D HN 0.399 nan 8.370 nan 0.000 0.425 410 M N 0.061 119.671 119.600 0.016 0.000 2.283 410 M HA 0.120 4.599 4.480 -0.002 0.000 0.314 410 M C 0.771 177.090 176.300 0.032 0.000 1.153 410 M CA -0.331 54.984 55.300 0.024 0.000 1.084 410 M CB 1.082 33.696 32.600 0.023 0.000 1.468 410 M HN -0.340 nan 8.290 nan 0.000 0.474 411 K N 1.147 121.573 120.400 0.042 0.000 2.530 411 K HA 0.329 4.648 4.320 -0.002 0.000 0.280 411 K C -0.333 176.310 176.600 0.073 0.000 1.004 411 K CA -0.040 56.281 56.287 0.058 0.000 1.071 411 K CB -0.357 32.179 32.500 0.061 0.000 0.876 411 K HN 0.691 nan 8.250 nan 0.000 0.487 412 A N 2.707 125.572 122.820 0.074 0.000 2.454 412 A HA 0.613 4.932 4.320 -0.002 0.000 0.302 412 A C -1.257 176.410 177.584 0.139 0.000 1.079 412 A CA -0.879 51.214 52.037 0.094 0.000 0.731 412 A CB 1.309 20.335 19.000 0.042 0.000 1.299 412 A HN 0.676 nan 8.150 nan 0.000 0.413 413 D N 0.463 120.985 120.400 0.204 0.000 2.193 413 D HA 0.510 5.149 4.640 -0.002 0.000 0.244 413 D C -0.984 175.469 176.300 0.254 0.000 1.064 413 D CA 0.114 54.294 54.000 0.300 0.000 0.845 413 D CB 1.392 42.453 40.800 0.434 0.000 1.148 413 D HN 0.436 nan 8.370 nan 0.000 0.464 414 C N 3.824 123.282 119.300 0.263 0.000 2.335 414 C HA 0.496 4.955 4.460 -0.002 0.000 0.318 414 C C 0.109 175.349 174.990 0.416 0.000 1.150 414 C CA -0.807 58.405 59.018 0.323 0.000 1.466 414 C CB -1.067 26.839 27.740 0.276 0.000 2.024 414 C HN 0.408 nan 8.230 nan 0.000 0.429 415 I N 3.664 124.483 120.570 0.415 0.000 2.382 415 I HA 0.390 4.559 4.170 -0.002 0.000 0.286 415 I C -0.293 176.003 176.117 0.299 0.000 1.002 415 I CA -0.349 61.127 61.300 0.293 0.000 1.135 415 I CB 1.183 39.304 38.000 0.201 0.000 1.288 415 I HN 0.483 nan 8.210 nan 0.000 0.448 416 L N 7.108 128.451 121.223 0.199 0.000 2.272 416 L HA 0.444 4.783 4.340 -0.002 0.000 0.289 416 L C -1.175 175.728 176.870 0.056 0.000 1.032 416 L CA -0.454 54.509 54.840 0.205 0.000 0.810 416 L CB 0.684 42.748 42.059 0.008 0.000 1.205 416 L HN 0.453 nan 8.230 nan 0.000 0.422 417 Y N 4.810 125.294 120.300 0.306 0.000 2.425 417 Y HA 0.159 4.708 4.550 -0.002 0.000 0.347 417 Y C -0.406 175.593 175.900 0.165 0.000 0.976 417 Y CA -0.155 58.066 58.100 0.202 0.000 1.190 417 Y CB 0.565 39.161 38.460 0.226 0.000 1.136 417 Y HN 0.436 nan 8.280 nan 0.000 0.517 418 Y N 3.575 123.931 120.300 0.093 0.000 2.365 418 Y HA 0.605 5.154 4.550 -0.002 0.000 0.340 418 Y C 0.045 175.949 175.900 0.007 0.000 1.016 418 Y CA -1.525 56.593 58.100 0.031 0.000 1.196 418 Y CB 0.756 39.213 38.460 -0.005 0.000 1.167 418 Y HN 0.630 nan 8.280 nan 0.000 0.509 419 G N 5.262 114.040 108.800 -0.037 0.000 2.542 419 G HA2 0.261 4.220 3.960 -0.002 0.000 0.311 419 G HA3 0.261 4.220 3.960 -0.002 0.000 0.311 419 G C -0.251 174.560 174.900 -0.149 0.000 1.298 419 G CA -0.654 44.333 45.100 -0.189 0.000 0.973 419 G HN 0.713 nan 8.290 nan 0.000 0.487 420 F N 2.466 122.233 119.950 -0.305 0.000 2.095 420 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 420 F C 2.503 178.314 175.800 0.019 0.000 1.104 420 F CA 2.715 60.639 58.000 -0.126 0.000 1.232 420 F CB -0.271 38.700 39.000 -0.049 0.000 0.987 420 F HN 0.502 nan 8.300 nan 0.000 0.475 421 G N -0.321 108.566 108.800 0.145 0.000 2.469 421 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.219 421 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.219 421 G C 1.394 176.266 174.900 -0.047 0.000 1.150 421 G CA 1.233 46.388 45.100 0.092 0.000 0.763 421 G HN 0.352 nan 8.290 nan 0.000 0.561 422 D N 0.617 120.955 120.400 -0.104 0.000 2.178 422 D HA -0.070 4.569 4.640 -0.002 0.000 0.201 422 D C 2.572 178.697 176.300 -0.291 0.000 0.980 422 D CA 0.343 54.225 54.000 -0.197 0.000 0.842 422 D CB -0.187 40.563 40.800 -0.084 0.000 0.948 422 D HN 0.403 nan 8.370 nan 0.000 0.472 423 I N 0.122 120.463 120.570 -0.382 0.000 2.145 423 I HA -0.318 3.851 4.170 -0.002 0.000 0.244 423 I C 2.024 177.759 176.117 -0.637 0.000 1.075 423 I CA 1.375 62.312 61.300 -0.605 0.000 1.332 423 I CB -0.405 36.931 38.000 -1.105 0.000 1.033 423 I HN -0.049 nan 8.210 nan 0.000 0.410 424 F N 0.309 120.136 119.950 -0.205 0.000 2.387 424 F HA 0.054 4.580 4.527 -0.002 0.000 0.294 424 F C 2.621 178.343 175.800 -0.131 0.000 1.093 424 F CA 0.367 58.275 58.000 -0.154 0.000 1.420 424 F CB -0.406 38.470 39.000 -0.207 0.000 1.086 424 F HN -0.167 nan 8.300 nan 0.000 0.531 425 R N 0.593 121.027 120.500 -0.111 0.000 2.096 425 R HA -0.121 4.217 4.340 -0.002 0.000 0.235 425 R C 2.076 178.205 176.300 -0.285 0.000 1.127 425 R CA 1.595 57.545 56.100 -0.250 0.000 0.968 425 R CB -0.675 29.278 30.300 -0.578 0.000 0.861 425 R HN 0.348 nan 8.270 nan 0.000 0.440 426 I N -0.057 120.308 120.570 -0.341 0.000 2.162 426 I HA -0.222 3.947 4.170 -0.002 0.000 0.238 426 I C 2.560 178.715 176.117 0.064 0.000 1.076 426 I CA 0.878 62.138 61.300 -0.067 0.000 1.353 426 I CB -0.418 37.549 38.000 -0.055 0.000 1.063 426 I HN 0.080 nan 8.210 nan 0.000 0.408 427 S N 0.518 116.242 115.700 0.040 0.000 2.378 427 S HA -0.268 4.201 4.470 -0.002 0.000 0.229 427 S C 2.243 176.945 174.600 0.170 0.000 1.052 427 S CA 2.318 60.605 58.200 0.145 0.000 1.084 427 S CB -0.280 63.068 63.200 0.248 0.000 0.950 427 S HN 0.399 nan 8.310 nan 0.000 0.440 428 S N 0.565 116.394 115.700 0.215 0.000 2.402 428 S HA -0.089 4.380 4.470 -0.002 0.000 0.233 428 S C 1.789 176.383 174.600 -0.009 0.000 1.030 428 S CA 1.406 59.666 58.200 0.100 0.000 1.003 428 S CB -0.294 62.968 63.200 0.102 0.000 0.813 428 S HN 0.522 nan 8.310 nan 0.000 0.477 429 M N 1.293 120.948 119.600 0.091 0.000 2.236 429 M HA -0.008 4.471 4.480 -0.002 0.000 0.266 429 M C 1.499 177.830 176.300 0.051 0.000 1.070 429 M CA 1.213 56.585 55.300 0.120 0.000 1.137 429 M CB -0.041 32.730 32.600 0.286 0.000 1.378 429 M HN 0.304 nan 8.290 nan 0.000 0.426 430 V N -2.490 117.439 119.914 0.024 0.000 3.421 430 V HA 0.081 4.200 4.120 -0.002 0.000 0.316 430 V C 1.663 177.714 176.094 -0.073 0.000 1.347 430 V CA 0.081 62.377 62.300 -0.006 0.000 1.183 430 V CB -0.978 30.849 31.823 0.006 0.000 1.092 430 V HN 0.270 nan 8.190 nan 0.000 0.433 431 V N 1.105 120.931 119.914 -0.147 0.000 2.332 431 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 431 V C 2.316 178.343 176.094 -0.111 0.000 1.055 431 V CA 2.456 64.586 62.300 -0.284 0.000 1.038 431 V CB -0.154 31.375 31.823 -0.490 0.000 0.651 431 V HN 0.565 nan 8.190 nan 0.000 0.450 432 M N -0.014 119.569 119.600 -0.027 0.000 2.686 432 M HA 0.111 4.590 4.480 -0.002 0.000 0.246 432 M C 0.544 176.834 176.300 -0.017 0.000 1.096 432 M CA 0.632 55.930 55.300 -0.003 0.000 1.076 432 M CB -1.082 31.528 32.600 0.017 0.000 1.504 432 M HN 0.489 nan 8.290 nan 0.000 0.524 433 E N -0.090 120.093 120.200 -0.029 0.000 2.175 433 E HA 0.146 4.495 4.350 -0.002 0.000 0.278 433 E C 0.337 176.917 176.600 -0.033 0.000 0.969 433 E CA -0.365 56.021 56.400 -0.023 0.000 0.796 433 E CB 0.950 30.638 29.700 -0.019 0.000 1.104 433 E HN 0.020 nan 8.360 nan 0.000 0.395 434 N N 1.152 119.838 118.700 -0.023 0.000 2.166 434 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 434 N C 1.376 176.864 175.510 -0.036 0.000 1.019 434 N CA 1.137 54.172 53.050 -0.025 0.000 0.856 434 N CB 0.224 38.703 38.487 -0.014 0.000 0.993 434 N HN 0.408 nan 8.380 nan 0.000 0.426 435 V N -3.019 116.873 119.914 -0.036 0.000 3.376 435 V HA 0.488 4.607 4.120 -0.002 0.000 0.313 435 V C 1.682 177.736 176.094 -0.067 0.000 1.393 435 V CA 0.430 62.699 62.300 -0.051 0.000 1.125 435 V CB 0.003 31.802 31.823 -0.040 0.000 1.037 435 V HN 0.097 nan 8.190 nan 0.000 0.440 436 G N 0.710 109.473 108.800 -0.063 0.000 2.469 436 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.219 436 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.219 436 G C 1.351 176.192 174.900 -0.099 0.000 1.150 436 G CA 1.379 46.441 45.100 -0.063 0.000 0.763 436 G HN 0.596 nan 8.290 nan 0.000 0.561 437 Q N -0.499 119.207 119.800 -0.157 0.000 2.083 437 Q HA -0.072 4.267 4.340 -0.002 0.000 0.198 437 Q C 2.564 178.282 176.000 -0.470 0.000 0.969 437 Q CA 1.338 56.952 55.803 -0.316 0.000 0.838 437 Q CB -0.224 28.312 28.738 -0.337 0.000 0.900 437 Q HN 0.654 nan 8.270 nan 0.000 0.436 438 Q N 0.232 119.850 119.800 -0.304 0.000 2.135 438 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 438 Q C 1.656 177.605 176.000 -0.085 0.000 0.981 438 Q CA 1.497 57.184 55.803 -0.194 0.000 0.856 438 Q CB 0.159 28.828 28.738 -0.115 0.000 0.902 438 Q HN 0.247 nan 8.270 nan 0.000 0.425 439 K N -0.225 120.128 120.400 -0.078 0.000 2.116 439 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 439 K C 2.048 178.634 176.600 -0.022 0.000 1.052 439 K CA 0.597 56.862 56.287 -0.035 0.000 0.952 439 K CB -0.028 32.445 32.500 -0.046 0.000 0.729 439 K HN 0.143 nan 8.250 nan 0.000 0.446 440 L N 0.687 121.895 121.223 -0.024 0.000 1.994 440 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 440 L C 1.913 178.870 176.870 0.144 0.000 1.071 440 L CA 1.708 56.568 54.840 0.033 0.000 0.745 440 L CB -0.567 41.519 42.059 0.046 0.000 0.892 440 L HN 0.225 nan 8.230 nan 0.000 0.431 441 Y N -0.344 119.921 120.300 -0.058 0.000 2.256 441 Y HA -0.284 4.264 4.550 -0.002 0.000 0.288 441 Y C 2.507 178.373 175.900 -0.057 0.000 1.155 441 Y CA 0.878 58.944 58.100 -0.057 0.000 1.203 441 Y CB -0.115 38.326 38.460 -0.031 0.000 0.980 441 Y HN 0.383 nan 8.280 nan 0.000 0.530 442 E N -0.071 120.203 120.200 0.123 0.000 2.077 442 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 442 E C 2.056 178.611 176.600 -0.076 0.000 0.989 442 E CA 1.461 57.901 56.400 0.067 0.000 0.800 442 E CB -0.151 29.663 29.700 0.190 0.000 0.746 442 E HN 0.348 nan 8.360 nan 0.000 0.452 443 M N 0.376 119.908 119.600 -0.113 0.000 2.099 443 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 443 M C 2.055 178.246 176.300 -0.181 0.000 1.067 443 M CA 1.315 56.497 55.300 -0.197 0.000 1.124 443 M CB -0.084 32.407 32.600 -0.181 0.000 1.353 443 M HN -0.055 nan 8.290 nan 0.000 0.410 444 V N -0.514 119.311 119.914 -0.148 0.000 2.392 444 V HA -0.258 3.861 4.120 -0.002 0.000 0.249 444 V C 2.530 178.475 176.094 -0.247 0.000 1.059 444 V CA 2.106 64.263 62.300 -0.237 0.000 1.051 444 V CB -1.126 30.604 31.823 -0.155 0.000 0.658 444 V HN 0.703 nan 8.190 nan 0.000 0.455 445 S N -1.515 114.109 115.700 -0.126 0.000 2.423 445 S HA -0.212 4.257 4.470 -0.002 0.000 0.231 445 S C 1.918 176.459 174.600 -0.099 0.000 1.014 445 S CA 1.479 59.627 58.200 -0.087 0.000 0.965 445 S CB -0.393 62.795 63.200 -0.020 0.000 0.785 445 S HN 0.710 nan 8.310 nan 0.000 0.495 446 Y N 1.378 121.521 120.300 -0.261 0.000 2.163 446 Y HA -0.155 4.394 4.550 -0.002 0.000 0.288 446 Y C 2.517 178.227 175.900 -0.317 0.000 1.136 446 Y CA 1.801 59.728 58.100 -0.288 0.000 1.147 446 Y CB -0.877 37.367 38.460 -0.361 0.000 0.987 446 Y HN 0.383 nan 8.280 nan 0.000 0.509 447 C N 0.961 120.056 119.300 -0.342 0.000 2.419 447 C HA -0.171 4.288 4.460 -0.002 0.000 0.281 447 C C 2.448 177.172 174.990 -0.443 0.000 1.336 447 C CA 1.039 59.716 59.018 -0.567 0.000 1.770 447 C CB -1.048 26.027 27.740 -1.109 0.000 1.929 447 C HN 0.617 nan 8.230 nan 0.000 0.509 448 Q N 0.547 120.155 119.800 -0.321 0.000 2.378 448 Q HA 0.035 4.374 4.340 -0.002 0.000 0.205 448 Q C 0.697 176.624 176.000 -0.122 0.000 0.954 448 Q CA 0.339 56.077 55.803 -0.109 0.000 0.901 448 Q CB -0.409 28.307 28.738 -0.037 0.000 0.981 448 Q HN 0.652 nan 8.270 nan 0.000 0.483 449 N N 1.524 120.102 118.700 -0.203 0.000 2.442 449 N HA 0.024 4.763 4.740 -0.002 0.000 0.265 449 N C 0.747 176.119 175.510 -0.231 0.000 1.138 449 N CA 0.121 53.042 53.050 -0.214 0.000 0.956 449 N CB 0.728 39.073 38.487 -0.236 0.000 1.067 449 N HN 0.200 nan 8.380 nan 0.000 0.474 450 I N 0.547 120.973 120.570 -0.240 0.000 4.139 450 I HA 0.164 4.333 4.170 -0.002 0.000 0.335 450 I C 1.120 177.010 176.117 -0.379 0.000 1.327 450 I CA -0.093 61.078 61.300 -0.214 0.000 1.112 450 I CB 0.285 38.235 38.000 -0.084 0.000 1.058 450 I HN 0.330 nan 8.210 nan 0.000 0.396 451 S N -0.521 114.835 115.700 -0.574 0.000 2.524 451 S HA 0.288 4.757 4.470 -0.002 0.000 0.222 451 S C 0.770 175.227 174.600 -0.239 0.000 1.040 451 S CA -0.266 57.525 58.200 -0.681 0.000 0.915 451 S CB 0.067 62.639 63.200 -1.047 0.000 0.831 451 S HN 0.279 nan 8.310 nan 0.000 0.492 452 K N 1.292 121.578 120.400 -0.191 0.000 2.130 452 K HA 0.414 4.733 4.320 -0.002 0.000 0.268 452 K C -0.516 176.055 176.600 -0.048 0.000 0.983 452 K CA -0.692 55.542 56.287 -0.088 0.000 0.893 452 K CB 1.447 33.898 32.500 -0.082 0.000 1.066 452 K HN 0.384 nan 8.250 nan 0.000 0.450 453 C N 4.690 124.010 119.300 0.032 0.000 2.596 453 C HA 0.070 4.529 4.460 -0.002 0.000 0.414 453 C C 1.812 176.835 174.990 0.055 0.000 1.396 453 C CA -0.402 58.665 59.018 0.082 0.000 1.698 453 C CB -0.399 27.448 27.740 0.179 0.000 2.572 453 C HN 0.878 nan 8.230 nan 0.000 0.604 454 R N 3.811 124.339 120.500 0.047 0.000 2.105 454 R HA -0.109 4.230 4.340 -0.002 0.000 0.239 454 R C 2.227 178.562 176.300 0.058 0.000 1.135 454 R CA 1.705 57.838 56.100 0.055 0.000 0.967 454 R CB -0.460 29.896 30.300 0.093 0.000 0.861 454 R HN 0.780 nan 8.270 nan 0.000 0.442 455 R N -0.070 120.486 120.500 0.093 0.000 2.090 455 R HA -0.003 4.336 4.340 -0.002 0.000 0.228 455 R C 2.317 178.496 176.300 -0.202 0.000 1.110 455 R CA 0.933 57.035 56.100 0.003 0.000 0.973 455 R CB -0.311 30.036 30.300 0.079 0.000 0.869 455 R HN -0.025 nan 8.270 nan 0.000 0.440 456 V N 1.510 121.419 119.914 -0.009 0.000 2.392 456 V HA -0.240 3.879 4.120 -0.002 0.000 0.249 456 V C 2.200 178.278 176.094 -0.027 0.000 1.059 456 V CA 1.669 63.991 62.300 0.035 0.000 1.051 456 V CB -0.388 31.552 31.823 0.195 0.000 0.658 456 V HN 0.295 nan 8.190 nan 0.000 0.455 457 L N -1.419 119.795 121.223 -0.015 0.000 2.109 457 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 457 L C 2.491 179.317 176.870 -0.074 0.000 1.086 457 L CA 1.439 56.279 54.840 0.001 0.000 0.760 457 L CB -0.380 41.719 42.059 0.067 0.000 0.910 457 L HN 0.298 nan 8.230 nan 0.000 0.437 458 M N -0.686 118.810 119.600 -0.173 0.000 2.175 458 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 458 M C 2.513 178.546 176.300 -0.445 0.000 1.063 458 M CA 1.681 56.779 55.300 -0.338 0.000 1.119 458 M CB -0.449 31.922 32.600 -0.381 0.000 1.377 458 M HN 0.294 nan 8.290 nan 0.000 0.415 459 A N 0.068 122.582 122.820 -0.511 0.000 1.972 459 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 459 A C 1.960 179.463 177.584 -0.135 0.000 1.169 459 A CA 1.506 53.316 52.037 -0.378 0.000 0.635 459 A CB -0.668 18.179 19.000 -0.254 0.000 0.810 459 A HN 0.559 nan 8.150 nan 0.000 0.446 460 Q N -1.667 118.080 119.800 -0.089 0.000 2.170 460 Q HA -0.205 4.134 4.340 -0.002 0.000 0.203 460 Q C 1.842 177.765 176.000 -0.128 0.000 0.976 460 Q CA 1.689 57.462 55.803 -0.051 0.000 0.858 460 Q CB -0.177 28.559 28.738 -0.004 0.000 0.907 460 Q HN 0.866 nan 8.270 nan 0.000 0.433 461 H N -1.518 117.373 119.070 -0.298 0.000 2.415 461 H HA 0.021 4.576 4.556 -0.002 0.000 0.297 461 H C 0.869 175.875 175.328 -0.537 0.000 1.048 461 H CA 0.922 56.705 56.048 -0.441 0.000 1.365 461 H CB 0.225 29.621 29.762 -0.610 0.000 1.421 461 H HN 0.160 nan 8.280 nan 0.000 0.533 462 F N 0.188 119.995 119.950 -0.239 0.000 2.811 462 F HA 0.119 4.645 4.527 -0.002 0.000 0.301 462 F C 1.300 177.010 175.800 -0.150 0.000 1.151 462 F CA 0.766 58.617 58.000 -0.249 0.000 1.412 462 F CB -0.289 38.460 39.000 -0.418 0.000 1.113 462 F HN 0.267 nan 8.300 nan 0.000 0.579 463 D N 1.262 121.655 120.400 -0.012 0.000 2.699 463 D HA -0.270 4.369 4.640 -0.002 0.000 0.239 463 D C 0.148 176.491 176.300 0.072 0.000 1.136 463 D CA 0.964 54.969 54.000 0.009 0.000 0.668 463 D CB -2.145 38.650 40.800 -0.009 0.000 1.060 463 D HN 0.566 nan 8.370 nan 0.000 0.429 464 E N -1.536 118.726 120.200 0.102 0.000 2.191 464 E HA 0.721 5.070 4.350 -0.002 0.000 0.274 464 E C 1.956 178.693 176.600 0.229 0.000 0.948 464 E CA 0.072 56.578 56.400 0.177 0.000 0.802 464 E CB 1.716 31.564 29.700 0.246 0.000 1.137 464 E HN 0.862 nan 8.360 nan 0.000 0.397 465 V N 6.331 126.384 119.914 0.233 0.000 2.214 465 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 465 V C 1.359 177.653 176.094 0.333 0.000 1.051 465 V CA 2.236 64.669 62.300 0.222 0.000 1.003 465 V CB -1.129 30.794 31.823 0.167 0.000 0.635 465 V HN 1.028 nan 8.190 nan 0.000 0.447 471 C N 0.764 120.221 119.300 0.262 0.000 2.507 471 C HA 0.212 4.671 4.460 -0.002 0.000 0.280 471 C C 0.746 175.861 174.990 0.209 0.000 1.345 471 C CA 1.267 60.482 59.018 0.329 0.000 1.736 471 C CB -0.983 26.967 27.740 0.349 0.000 2.060 471 C HN 0.658 nan 8.230 nan 0.000 0.498 472 N N 1.253 120.044 118.700 0.153 0.000 2.708 472 N HA -0.149 4.590 4.740 -0.002 0.000 0.255 472 N C -0.296 175.296 175.510 0.137 0.000 1.046 472 N CA 1.109 54.230 53.050 0.118 0.000 0.715 472 N CB -1.402 37.141 38.487 0.092 0.000 0.895 472 N HN 0.762 nan 8.380 nan 0.000 0.545 473 K N -1.524 118.969 120.400 0.154 0.000 3.077 473 K HA -0.214 4.105 4.320 -0.002 0.000 0.264 473 K C 0.234 176.976 176.600 0.238 0.000 1.008 473 K CA 0.789 57.181 56.287 0.176 0.000 0.740 473 K CB -0.791 31.794 32.500 0.141 0.000 1.273 473 K HN 0.411 nan 8.250 nan 0.000 0.477 474 M N -0.224 119.524 119.600 0.246 0.000 2.771 474 M HA 0.083 4.562 4.480 -0.002 0.000 0.341 474 M C 0.321 176.721 176.300 0.167 0.000 1.226 474 M CA -0.106 55.374 55.300 0.300 0.000 0.955 474 M CB -0.135 32.598 32.600 0.221 0.000 1.318 474 M HN 0.415 nan 8.290 nan 0.000 0.514 475 C N -1.951 117.409 119.300 0.099 0.000 3.173 475 C HA 0.550 5.009 4.460 -0.002 0.000 0.310 475 C C 1.335 176.286 174.990 -0.065 0.000 1.306 475 C CA -0.762 58.162 59.018 -0.157 0.000 1.426 475 C CB 1.555 29.335 27.740 0.067 0.000 1.800 475 C HN 0.609 nan 8.230 nan 0.000 0.470 476 D N 2.094 122.394 120.400 -0.167 0.000 2.158 476 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 476 D C 1.070 177.429 176.300 0.099 0.000 0.995 476 D CA 1.980 56.029 54.000 0.082 0.000 0.846 476 D CB -0.491 40.349 40.800 0.067 0.000 0.941 476 D HN 0.638 nan 8.370 nan 0.000 0.456 477 N N -0.527 118.202 118.700 0.049 0.000 2.409 477 N HA -0.027 4.712 4.740 -0.002 0.000 0.179 477 N C 1.455 177.035 175.510 0.116 0.000 1.032 477 N CA 0.525 53.618 53.050 0.073 0.000 0.898 477 N CB -0.471 38.015 38.487 -0.001 0.000 0.971 477 N HN 0.320 nan 8.380 nan 0.000 0.441 478 C N -0.607 118.768 119.300 0.123 0.000 2.495 478 C HA 0.105 4.564 4.460 -0.002 0.000 0.275 478 C C 2.443 177.520 174.990 0.146 0.000 1.392 478 C CA -0.134 58.968 59.018 0.141 0.000 1.766 478 C CB -0.903 26.931 27.740 0.156 0.000 1.933 478 C HN 0.503 nan 8.230 nan 0.000 0.519 479 C N 0.315 119.714 119.300 0.165 0.000 2.594 479 C HA 0.072 4.531 4.460 -0.002 0.000 0.265 479 C C 1.249 176.315 174.990 0.126 0.000 1.351 479 C CA -0.043 59.070 59.018 0.157 0.000 1.744 479 C CB -1.362 26.505 27.740 0.211 0.000 1.890 479 C HN 0.567 nan 8.230 nan 0.000 0.551 480 K N 1.235 121.714 120.400 0.131 0.000 2.219 480 K HA 0.362 4.681 4.320 -0.002 0.000 0.258 480 K C 0.576 177.223 176.600 0.077 0.000 1.008 480 K CA 0.827 57.181 56.287 0.111 0.000 0.928 480 K CB 0.303 32.901 32.500 0.164 0.000 0.983 480 K HN 0.352 nan 8.250 nan 0.000 0.484 481 D N 0.707 121.123 120.400 0.026 0.000 2.535 481 D HA 0.117 4.756 4.640 -0.002 0.000 0.229 481 D C -0.116 176.131 176.300 -0.088 0.000 1.238 481 D CA -0.306 53.690 54.000 -0.008 0.000 0.824 481 D CB 0.574 41.372 40.800 -0.004 0.000 1.045 481 D HN 0.357 nan 8.370 nan 0.000 0.500 482 S N -0.019 115.573 115.700 -0.179 0.000 2.601 482 S HA 0.684 5.153 4.470 -0.002 0.000 0.271 482 S C 0.662 174.887 174.600 -0.626 0.000 1.305 482 S CA -0.097 57.858 58.200 -0.407 0.000 1.022 482 S CB 1.611 64.484 63.200 -0.545 0.000 0.940 482 S HN 0.808 nan 8.310 nan 0.000 0.525 483 A N 1.404 123.906 122.820 -0.529 0.000 2.271 483 A HA 0.802 5.120 4.320 -0.002 0.000 0.288 483 A C -0.845 176.305 177.584 -0.722 0.000 1.094 483 A CA -0.382 51.382 52.037 -0.455 0.000 0.828 483 A CB 0.114 19.001 19.000 -0.188 0.000 1.091 483 A HN 0.604 nan 8.150 nan 0.000 0.493 484 F N -0.680 119.272 119.950 0.003 0.000 2.588 484 F HA 0.554 5.080 4.527 -0.002 0.000 0.314 484 F C 0.360 176.158 175.800 -0.003 0.000 1.069 484 F CA -0.373 57.626 58.000 -0.002 0.000 0.931 484 F CB 2.241 41.240 39.000 -0.002 0.000 1.260 484 F HN 0.771 nan 8.300 nan 0.000 0.465 485 E N 0.466 120.778 120.200 0.187 0.000 2.446 485 E HA 0.606 4.955 4.350 -0.002 0.000 0.276 485 E C -1.302 175.343 176.600 0.075 0.000 0.969 485 E CA -1.413 55.047 56.400 0.100 0.000 0.800 485 E CB 1.727 31.458 29.700 0.053 0.000 1.341 485 E HN 0.257 nan 8.360 nan 0.000 0.460 486 R N 1.631 122.156 120.500 0.042 0.000 2.202 486 R HA 0.281 4.620 4.340 -0.002 0.000 0.334 486 R C -0.385 175.919 176.300 0.007 0.000 1.036 486 R CA -0.442 55.667 56.100 0.016 0.000 0.878 486 R CB 0.661 30.968 30.300 0.012 0.000 1.067 486 R HN 0.501 nan 8.270 nan 0.000 0.457 487 K N 2.737 123.135 120.400 -0.004 0.000 2.201 487 K HA 0.103 4.422 4.320 -0.002 0.000 0.278 487 K C -0.213 176.383 176.600 -0.008 0.000 1.027 487 K CA -0.511 55.777 56.287 0.001 0.000 0.909 487 K CB 0.847 33.356 32.500 0.015 0.000 1.062 487 K HN 0.335 nan 8.250 nan 0.000 0.465 488 N N 5.016 123.709 118.700 -0.012 0.000 2.411 488 N HA 0.064 4.803 4.740 -0.002 0.000 0.259 488 N C 0.257 175.750 175.510 -0.028 0.000 1.103 488 N CA -0.056 52.980 53.050 -0.023 0.000 0.954 488 N CB 0.450 38.913 38.487 -0.040 0.000 1.085 488 N HN 0.668 nan 8.380 nan 0.000 0.485 489 I N 0.327 120.916 120.570 0.033 0.000 3.947 489 I HA 0.202 4.371 4.170 -0.002 0.000 0.327 489 I C 0.881 177.102 176.117 0.174 0.000 1.519 489 I CA -0.488 60.895 61.300 0.139 0.000 1.122 489 I CB 0.112 38.305 38.000 0.322 0.000 1.146 489 I HN 0.131 nan 8.210 nan 0.000 0.442 490 T N 0.726 115.295 114.554 0.025 0.000 2.635 490 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 490 T C 1.647 176.312 174.700 -0.059 0.000 1.040 490 T CA 1.878 63.960 62.100 -0.029 0.000 1.156 490 T CB -0.216 68.625 68.868 -0.045 0.000 0.863 490 T HN 0.396 nan 8.240 nan 0.000 0.430 491 E N 0.488 120.632 120.200 -0.094 0.000 2.204 491 E HA -0.059 4.290 4.350 -0.002 0.000 0.194 491 E C 1.998 178.614 176.600 0.028 0.000 0.989 491 E CA 0.831 57.186 56.400 -0.075 0.000 0.824 491 E CB -0.397 29.236 29.700 -0.112 0.000 0.756 491 E HN 0.613 nan 8.360 nan 0.000 0.477 492 Y N 0.183 120.557 120.300 0.123 0.000 2.242 492 Y HA -0.184 4.365 4.550 -0.002 0.000 0.291 492 Y C 2.670 178.502 175.900 -0.113 0.000 1.137 492 Y CA 0.202 58.414 58.100 0.188 0.000 1.181 492 Y CB -1.154 37.573 38.460 0.445 0.000 0.989 492 Y HN 0.155 nan 8.280 nan 0.000 0.527 493 C N 0.574 119.794 119.300 -0.134 0.000 2.462 493 C HA -0.140 4.319 4.460 -0.002 0.000 0.278 493 C C 2.862 177.602 174.990 -0.416 0.000 1.253 493 C CA 0.825 59.385 59.018 -0.764 0.000 1.713 493 C CB -0.967 26.068 27.740 -1.176 0.000 2.049 493 C HN 0.512 nan 8.230 nan 0.000 0.477 494 R N 0.541 120.897 120.500 -0.240 0.000 2.096 494 R HA -0.153 4.186 4.340 -0.002 0.000 0.240 494 R C 1.726 177.956 176.300 -0.117 0.000 1.139 494 R CA 2.133 58.146 56.100 -0.144 0.000 0.952 494 R CB -0.619 29.632 30.300 -0.081 0.000 0.854 494 R HN 0.588 nan 8.270 nan 0.000 0.436 495 D N 0.586 120.937 120.400 -0.082 0.000 2.144 495 D HA -0.113 4.526 4.640 -0.002 0.000 0.199 495 D C 1.944 178.140 176.300 -0.174 0.000 0.984 495 D CA 0.970 54.936 54.000 -0.056 0.000 0.834 495 D CB -0.093 40.758 40.800 0.084 0.000 0.955 495 D HN 0.195 nan 8.370 nan 0.000 0.465 496 L N 0.117 121.145 121.223 -0.325 0.000 2.156 496 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 496 L C 2.326 179.070 176.870 -0.210 0.000 1.095 496 L CA 0.429 55.047 54.840 -0.371 0.000 0.770 496 L CB -0.053 41.715 42.059 -0.485 0.000 0.914 496 L HN 0.000 nan 8.230 nan 0.000 0.439 497 I N -0.462 119.994 120.570 -0.190 0.000 2.439 497 I HA -0.242 3.927 4.170 -0.002 0.000 0.251 497 I C 2.365 178.431 176.117 -0.085 0.000 1.139 497 I CA 1.023 62.248 61.300 -0.126 0.000 1.438 497 I CB -0.143 37.782 38.000 -0.124 0.000 1.085 497 I HN 0.164 nan 8.210 nan 0.000 0.427 498 K N 0.954 121.308 120.400 -0.078 0.000 2.063 498 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 498 K C 2.025 178.601 176.600 -0.040 0.000 1.048 498 K CA 1.553 57.812 56.287 -0.046 0.000 0.928 498 K CB -0.222 32.261 32.500 -0.029 0.000 0.713 498 K HN 0.259 nan 8.250 nan 0.000 0.442 499 I N 0.865 121.404 120.570 -0.052 0.000 2.226 499 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 499 I C 2.128 178.221 176.117 -0.039 0.000 1.100 499 I CA 1.230 62.508 61.300 -0.036 0.000 1.374 499 I CB -0.185 37.791 38.000 -0.041 0.000 1.057 499 I HN 0.089 nan 8.210 nan 0.000 0.413 500 L N 0.122 121.312 121.223 -0.055 0.000 2.156 500 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 500 L C 2.507 179.353 176.870 -0.041 0.000 1.095 500 L CA 1.183 55.995 54.840 -0.047 0.000 0.770 500 L CB -0.434 41.595 42.059 -0.051 0.000 0.914 500 L HN 0.124 nan 8.230 nan 0.000 0.439 501 K N -0.113 120.263 120.400 -0.040 0.000 2.009 501 K HA -0.289 4.030 4.320 -0.002 0.000 0.210 501 K C 2.137 178.720 176.600 -0.028 0.000 1.049 501 K CA 1.855 58.123 56.287 -0.033 0.000 0.929 501 K CB -0.211 32.270 32.500 -0.031 0.000 0.714 501 K HN 0.244 nan 8.250 nan 0.000 0.440 502 Q N 0.435 120.219 119.800 -0.025 0.000 2.112 502 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 502 Q C 1.886 177.871 176.000 -0.024 0.000 0.987 502 Q CA 1.896 57.687 55.803 -0.020 0.000 0.858 502 Q CB -0.147 28.583 28.738 -0.014 0.000 0.905 502 Q HN 0.369 nan 8.270 nan 0.000 0.420 503 A N 0.943 123.744 122.820 -0.030 0.000 1.968 503 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 503 A C 1.819 179.375 177.584 -0.047 0.000 1.169 503 A CA 1.405 53.418 52.037 -0.039 0.000 0.638 503 A CB -0.560 18.413 19.000 -0.046 0.000 0.812 503 A HN 0.746 nan 8.150 nan 0.000 0.446 504 E N 0.086 120.260 120.200 -0.043 0.000 2.028 504 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 504 E C 1.503 178.084 176.600 -0.033 0.000 0.984 504 E CA 0.996 57.371 56.400 -0.042 0.000 0.800 504 E CB -0.651 29.027 29.700 -0.036 0.000 0.758 504 E HN 0.638 nan 8.360 nan 0.000 0.448 505 E N 0.719 120.903 120.200 -0.027 0.000 2.284 505 E HA -0.151 4.198 4.350 -0.002 0.000 0.200 505 E C 1.933 178.520 176.600 -0.021 0.000 1.008 505 E CA 0.870 57.257 56.400 -0.021 0.000 0.829 505 E CB -0.094 29.596 29.700 -0.018 0.000 0.744 505 E HN 0.416 nan 8.360 nan 0.000 0.491 506 L N 0.568 121.775 121.223 -0.025 0.000 2.607 506 L HA 0.077 4.416 4.340 -0.002 0.000 0.228 506 L C -0.058 176.793 176.870 -0.031 0.000 1.123 506 L CA -0.149 54.676 54.840 -0.025 0.000 0.890 506 L CB -0.049 41.996 42.059 -0.023 0.000 1.103 506 L HN 0.070 nan 8.230 nan 0.000 0.468 507 N N 1.415 120.092 118.700 -0.038 0.000 2.716 507 N HA -0.172 4.567 4.740 -0.002 0.000 0.250 507 N C -0.202 175.269 175.510 -0.066 0.000 1.033 507 N CA 0.940 53.961 53.050 -0.048 0.000 0.727 507 N CB -0.788 37.677 38.487 -0.036 0.000 0.950 507 N HN 0.426 nan 8.380 nan 0.000 0.541 508 E N 0.389 120.544 120.200 -0.075 0.000 2.179 508 E HA 0.465 4.814 4.350 -0.002 0.000 0.275 508 E C 0.637 177.144 176.600 -0.155 0.000 0.945 508 E CA -0.386 55.957 56.400 -0.096 0.000 0.792 508 E CB 1.171 30.833 29.700 -0.064 0.000 1.125 508 E HN 0.359 nan 8.360 nan 0.000 0.397 509 K N 3.292 123.543 120.400 -0.248 0.000 2.211 509 K HA 0.474 4.793 4.320 -0.002 0.000 0.275 509 K C -0.136 176.290 176.600 -0.290 0.000 1.024 509 K CA -0.451 55.559 56.287 -0.460 0.000 0.887 509 K CB 0.213 32.110 32.500 -1.005 0.000 1.084 509 K HN 0.433 nan 8.250 nan 0.000 0.463 510 L N 3.940 125.082 121.223 -0.136 0.000 2.277 510 L HA 0.302 4.640 4.340 -0.002 0.000 0.284 510 L C 1.058 178.025 176.870 0.162 0.000 1.028 510 L CA -1.029 53.824 54.840 0.022 0.000 0.835 510 L CB 1.284 43.340 42.059 -0.005 0.000 1.215 510 L HN 0.972 nan 8.230 nan 0.000 0.425 511 T N -0.066 114.626 114.554 0.229 0.000 2.855 511 T HA 0.093 4.442 4.350 -0.002 0.000 0.314 511 T C -1.733 172.924 174.700 -0.071 0.000 1.077 511 T CA -1.196 60.934 62.100 0.051 0.000 1.095 511 T CB 0.625 69.496 68.868 0.006 0.000 0.987 511 T HN 0.314 nan 8.240 nan 0.000 0.546 512 P HA -0.056 nan 4.420 nan 0.000 0.219 512 P C 1.545 178.871 177.300 0.043 0.000 1.146 512 P CA 0.258 63.241 63.100 -0.195 0.000 0.808 512 P CB -0.052 31.258 31.700 -0.649 0.000 0.779 513 L N -0.108 121.131 121.223 0.028 0.000 2.056 513 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 513 L C 1.977 178.880 176.870 0.055 0.000 1.078 513 L CA 1.975 56.854 54.840 0.064 0.000 0.749 513 L CB -0.932 41.155 42.059 0.047 0.000 0.901 513 L HN -0.188 nan 8.230 nan 0.000 0.433 514 K N -0.972 119.454 120.400 0.043 0.000 2.097 514 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 514 K C 1.985 178.618 176.600 0.055 0.000 1.050 514 K CA 1.327 57.641 56.287 0.045 0.000 0.938 514 K CB -0.422 32.102 32.500 0.039 0.000 0.718 514 K HN 0.205 nan 8.250 nan 0.000 0.442 515 L N 1.812 123.066 121.223 0.051 0.000 2.012 515 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 515 L C 1.930 178.877 176.870 0.128 0.000 1.073 515 L CA 1.641 56.515 54.840 0.056 0.000 0.748 515 L CB -0.368 41.710 42.059 0.032 0.000 0.891 515 L HN 0.182 nan 8.230 nan 0.000 0.431 516 I N -0.659 120.002 120.570 0.152 0.000 2.142 516 I HA -0.290 3.879 4.170 -0.002 0.000 0.240 516 I C 2.108 178.319 176.117 0.157 0.000 1.078 516 I CA 1.584 63.008 61.300 0.206 0.000 1.343 516 I CB -0.518 37.538 38.000 0.094 0.000 1.046 516 I HN 0.308 nan 8.210 nan 0.000 0.405 517 D N 0.268 120.721 120.400 0.089 0.000 2.116 517 D HA -0.212 4.427 4.640 -0.002 0.000 0.193 517 D C 2.261 178.611 176.300 0.084 0.000 0.998 517 D CA 1.736 55.772 54.000 0.060 0.000 0.836 517 D CB -0.294 40.531 40.800 0.042 0.000 0.951 517 D HN 0.200 nan 8.370 nan 0.000 0.449 518 S N -0.681 115.083 115.700 0.107 0.000 2.368 518 S HA -0.173 4.296 4.470 -0.002 0.000 0.224 518 S C 1.832 176.544 174.600 0.187 0.000 1.029 518 S CA 1.068 59.334 58.200 0.110 0.000 0.988 518 S CB -0.477 62.773 63.200 0.082 0.000 0.838 518 S HN 0.391 nan 8.310 nan 0.000 0.462 519 W N 1.855 123.148 121.300 -0.011 0.000 2.342 519 W HA 0.026 4.685 4.660 -0.002 0.000 0.297 519 W C 1.982 178.487 176.519 -0.023 0.000 1.213 519 W CA 1.250 58.587 57.345 -0.013 0.000 1.251 519 W CB -0.672 28.773 29.460 -0.024 0.000 1.136 519 W HN 0.348 nan 8.180 nan 0.000 0.526 520 M N -0.406 119.221 119.600 0.045 0.000 2.561 520 M HA 0.191 4.670 4.480 -0.002 0.000 0.238 520 M C 1.584 177.854 176.300 -0.050 0.000 1.131 520 M CA 1.177 56.404 55.300 -0.122 0.000 1.046 520 M CB -0.252 32.268 32.600 -0.133 0.000 1.532 520 M HN 0.154 nan 8.290 nan 0.000 0.497 521 G N 1.417 110.226 108.800 0.015 0.000 2.132 521 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.234 521 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.234 521 G C 0.005 174.911 174.900 0.010 0.000 0.989 521 G CA 0.157 45.267 45.100 0.017 0.000 0.676 521 G HN 0.424 nan 8.290 nan 0.000 0.522 522 K N -0.528 119.880 120.400 0.012 0.000 2.401 522 K HA 0.798 5.116 4.320 -0.002 0.000 0.255 522 K C 1.048 177.660 176.600 0.020 0.000 1.062 522 K CA -0.223 56.069 56.287 0.008 0.000 0.999 522 K CB 0.718 33.217 32.500 -0.002 0.000 1.415 522 K HN 1.479 nan 8.250 nan 0.000 0.576 523 G N -0.071 108.739 108.800 0.017 0.000 2.855 523 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.352 523 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.352 523 G C -0.419 174.492 174.900 0.018 0.000 1.415 523 G CA -0.591 44.522 45.100 0.021 0.000 0.871 523 G HN 0.766 nan 8.290 nan 0.000 0.543 524 A N 0.069 122.899 122.820 0.018 0.000 2.566 524 A HA 0.618 4.937 4.320 -0.002 0.000 0.245 524 A C 1.897 179.490 177.584 0.014 0.000 1.056 524 A CA 1.282 53.327 52.037 0.014 0.000 0.757 524 A CB 0.069 19.076 19.000 0.013 0.000 0.979 524 A HN 2.535 nan 8.150 nan 0.000 0.508 525 A N 3.117 125.944 122.820 0.012 0.000 2.019 525 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 525 A C 1.981 179.571 177.584 0.011 0.000 1.164 525 A CA 1.816 53.860 52.037 0.012 0.000 0.644 525 A CB -0.482 18.524 19.000 0.010 0.000 0.805 525 A HN 0.994 nan 8.150 nan 0.000 0.449 526 K N -0.128 120.276 120.400 0.008 0.000 2.209 526 K HA -0.019 4.300 4.320 -0.002 0.000 0.204 526 K C 1.185 177.788 176.600 0.005 0.000 1.048 526 K CA 1.511 57.801 56.287 0.005 0.000 0.940 526 K CB -0.453 32.047 32.500 0.001 0.000 0.729 526 K HN 0.448 nan 8.250 nan 0.000 0.451 527 L N 0.930 122.158 121.223 0.009 0.000 2.592 527 L HA 0.151 4.490 4.340 -0.002 0.000 0.227 527 L C 0.593 177.474 176.870 0.019 0.000 1.127 527 L CA -0.275 54.571 54.840 0.010 0.000 0.884 527 L CB -0.084 41.982 42.059 0.011 0.000 1.065 527 L HN 0.100 nan 8.230 nan 0.000 0.457 528 R N 0.025 120.539 120.500 0.023 0.000 2.486 528 R HA 0.523 4.862 4.340 -0.002 0.000 0.286 528 R C -0.779 175.538 176.300 0.028 0.000 0.999 528 R CA -0.572 55.547 56.100 0.033 0.000 0.993 528 R CB 2.315 32.635 30.300 0.033 0.000 1.084 528 R HN -0.175 nan 8.270 nan 0.000 0.487 529 V N 2.253 122.189 119.914 0.038 0.000 2.384 529 V HA 0.312 4.431 4.120 -0.002 0.000 0.287 529 V C 0.253 176.370 176.094 0.038 0.000 1.020 529 V CA -0.901 61.417 62.300 0.031 0.000 0.850 529 V CB 1.493 33.333 31.823 0.029 0.000 0.987 529 V HN 0.938 nan 8.190 nan 0.000 0.436 530 A N 3.732 126.568 122.820 0.028 0.000 2.511 530 A HA 0.522 4.841 4.320 -0.002 0.000 0.242 530 A C 1.499 179.103 177.584 0.033 0.000 1.069 530 A CA 0.706 52.759 52.037 0.027 0.000 0.763 530 A CB -0.279 18.732 19.000 0.019 0.000 1.001 530 A HN 2.235 nan 8.150 nan 0.000 0.498 531 G N 0.793 109.615 108.800 0.036 0.000 2.162 531 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.260 531 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.260 531 G C 0.201 175.138 174.900 0.061 0.000 0.976 531 G CA 0.231 45.355 45.100 0.041 0.000 0.655 531 G HN 1.404 nan 8.290 nan 0.000 0.533 532 V N 1.689 121.651 119.914 0.080 0.000 2.372 532 V HA 0.390 4.509 4.120 -0.002 0.000 0.261 532 V C 0.863 177.044 176.094 0.147 0.000 1.055 532 V CA -0.452 61.927 62.300 0.132 0.000 0.930 532 V CB 1.435 33.352 31.823 0.156 0.000 1.031 532 V HN 0.268 nan 8.190 nan 0.000 0.479 533 V N 5.599 125.604 119.914 0.151 0.000 2.455 533 V HA 0.405 4.524 4.120 -0.002 0.000 0.273 533 V C 0.914 177.057 176.094 0.081 0.000 1.045 533 V CA -0.556 61.804 62.300 0.101 0.000 0.976 533 V CB 1.133 33.007 31.823 0.086 0.000 0.993 533 V HN 0.941 nan 8.190 nan 0.000 0.475 534 A N 8.279 131.091 122.820 -0.013 0.000 2.548 534 A HA 0.451 4.770 4.320 -0.002 0.000 0.247 534 A C -1.980 175.483 177.584 -0.202 0.000 1.067 534 A CA -0.586 51.350 52.037 -0.168 0.000 0.757 534 A CB -0.478 18.436 19.000 -0.143 0.000 0.996 534 A HN 0.720 nan 8.150 nan 0.000 0.504 535 P HA 0.324 nan 4.420 nan 0.000 0.282 535 P C 0.177 177.329 177.300 -0.246 0.000 1.249 535 P CA -0.280 62.655 63.100 -0.274 0.000 0.806 535 P CB 0.855 32.211 31.700 -0.574 0.000 0.984 536 T N 0.099 114.586 114.554 -0.112 0.000 3.591 536 T HA 0.490 4.839 4.350 -0.002 0.000 0.232 536 T C 0.055 174.695 174.700 -0.100 0.000 1.116 536 T CA -0.307 61.736 62.100 -0.096 0.000 1.063 536 T CB -1.229 67.613 68.868 -0.043 0.000 1.227 536 T HN 0.166 nan 8.240 nan 0.000 0.685 537 L N 1.191 122.312 121.223 -0.169 0.000 2.350 537 L HA 0.652 4.991 4.340 -0.002 0.000 0.260 537 L C -2.187 174.573 176.870 -0.183 0.000 1.015 537 L CA -2.816 51.929 54.840 -0.158 0.000 0.821 537 L CB 2.247 44.190 42.059 -0.193 0.000 1.370 537 L HN 0.119 nan 8.230 nan 0.000 0.416 538 P HA 0.192 nan 4.420 nan 0.000 0.274 538 P C 0.012 177.202 177.300 -0.183 0.000 1.246 538 P CA -0.556 62.456 63.100 -0.146 0.000 0.795 538 P CB 1.079 32.715 31.700 -0.106 0.000 1.006 539 R N 0.698 121.091 120.500 -0.178 0.000 2.073 539 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 539 R C 1.936 178.101 176.300 -0.225 0.000 1.134 539 R CA 1.847 57.822 56.100 -0.208 0.000 0.952 539 R CB -0.363 29.834 30.300 -0.172 0.000 0.850 539 R HN 0.386 nan 8.270 nan 0.000 0.433 540 E N 0.486 120.574 120.200 -0.187 0.000 2.209 540 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 540 E C 1.381 177.874 176.600 -0.178 0.000 0.993 540 E CA 1.634 57.920 56.400 -0.191 0.000 0.819 540 E CB -0.396 29.215 29.700 -0.147 0.000 0.745 540 E HN 0.556 nan 8.360 nan 0.000 0.477 541 D N -0.199 120.106 120.400 -0.158 0.000 2.183 541 D HA 0.008 4.647 4.640 -0.002 0.000 0.203 541 D C 1.879 178.084 176.300 -0.158 0.000 0.969 541 D CA 0.634 54.552 54.000 -0.137 0.000 0.842 541 D CB -0.106 40.617 40.800 -0.127 0.000 0.957 541 D HN 0.254 nan 8.370 nan 0.000 0.484 542 L N 0.424 121.518 121.223 -0.215 0.000 2.131 542 L HA -0.045 4.293 4.340 -0.002 0.000 0.206 542 L C 2.177 178.975 176.870 -0.120 0.000 1.087 542 L CA 0.881 55.622 54.840 -0.166 0.000 0.767 542 L CB -0.298 41.550 42.059 -0.351 0.000 0.917 542 L HN 0.014 nan 8.230 nan 0.000 0.441 543 E N 0.380 120.369 120.200 -0.351 0.000 2.085 543 E HA -0.295 4.054 4.350 -0.002 0.000 0.194 543 E C 2.135 178.600 176.600 -0.225 0.000 0.994 543 E CA 1.397 57.391 56.400 -0.676 0.000 0.801 543 E CB -0.012 29.242 29.700 -0.742 0.000 0.743 543 E HN 0.312 nan 8.360 nan 0.000 0.453 544 K N 0.682 121.014 120.400 -0.113 0.000 2.057 544 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 544 K C 2.107 178.699 176.600 -0.015 0.000 1.050 544 K CA 0.911 57.201 56.287 0.004 0.000 0.935 544 K CB -0.042 32.449 32.500 -0.015 0.000 0.715 544 K HN 0.039 nan 8.250 nan 0.000 0.439 545 I N 0.962 121.479 120.570 -0.089 0.000 2.163 545 I HA -0.313 3.856 4.170 -0.002 0.000 0.243 545 I C 2.160 178.050 176.117 -0.378 0.000 1.085 545 I CA 1.301 62.454 61.300 -0.245 0.000 1.347 545 I CB -0.152 37.787 38.000 -0.103 0.000 1.044 545 I HN 0.184 nan 8.210 nan 0.000 0.408 546 I N 0.321 120.866 120.570 -0.042 0.000 2.315 546 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 546 I C 2.737 179.008 176.117 0.257 0.000 1.117 546 I CA 1.153 62.559 61.300 0.176 0.000 1.404 546 I CB -0.422 37.757 38.000 0.299 0.000 1.071 546 I HN 0.197 nan 8.210 nan 0.000 0.419 547 A N 0.225 123.223 122.820 0.298 0.000 1.883 547 A HA -0.326 3.993 4.320 -0.002 0.000 0.217 547 A C 2.159 179.779 177.584 0.061 0.000 1.186 547 A CA 2.194 54.352 52.037 0.201 0.000 0.624 547 A CB -1.021 18.142 19.000 0.272 0.000 0.822 547 A HN 0.496 nan 8.150 nan 0.000 0.444 548 H N -0.837 118.182 119.070 -0.085 0.000 2.265 548 H HA -0.201 4.353 4.556 -0.002 0.000 0.295 548 H C 1.708 177.040 175.328 0.007 0.000 1.084 548 H CA 2.550 58.522 56.048 -0.126 0.000 1.261 548 H CB -0.558 29.039 29.762 -0.275 0.000 1.360 548 H HN 0.532 nan 8.280 nan 0.000 0.487 549 F N -0.963 119.062 119.950 0.125 0.000 2.216 549 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 549 F C 2.429 178.282 175.800 0.089 0.000 1.085 549 F CA 0.204 58.287 58.000 0.139 0.000 1.326 549 F CB -0.242 38.833 39.000 0.125 0.000 1.027 549 F HN 0.222 nan 8.300 nan 0.000 0.497 550 L N 1.630 122.968 121.223 0.191 0.000 1.994 550 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 550 L C 2.213 179.005 176.870 -0.130 0.000 1.071 550 L CA 1.745 56.608 54.840 0.038 0.000 0.745 550 L CB -0.877 41.163 42.059 -0.031 0.000 0.892 550 L HN 0.275 nan 8.230 nan 0.000 0.431 551 I N -3.476 116.929 120.570 -0.276 0.000 2.617 551 I HA -0.134 4.035 4.170 -0.002 0.000 0.256 551 I C 1.645 177.726 176.117 -0.061 0.000 1.167 551 I CA 0.891 62.023 61.300 -0.279 0.000 1.469 551 I CB -0.666 37.154 38.000 -0.301 0.000 1.098 551 I HN 0.311 nan 8.210 nan 0.000 0.436 552 Q N 0.918 120.678 119.800 -0.067 0.000 2.444 552 Q HA -0.016 4.322 4.340 -0.002 0.000 0.206 552 Q C 0.249 176.197 176.000 -0.087 0.000 0.948 552 Q CA 0.183 55.961 55.803 -0.042 0.000 0.946 552 Q CB 0.102 28.847 28.738 0.011 0.000 1.027 552 Q HN 0.597 nan 8.270 nan 0.000 0.513 553 Q N -1.872 117.923 119.800 -0.008 0.000 2.489 553 Q HA -0.238 4.101 4.340 -0.002 0.000 0.259 553 Q C 0.313 176.242 176.000 -0.119 0.000 0.934 553 Q CA 0.846 56.630 55.803 -0.032 0.000 1.131 553 Q CB -2.299 26.415 28.738 -0.041 0.000 1.472 553 Q HN 0.550 nan 8.270 nan 0.000 0.560 554 Y N -0.488 119.842 120.300 0.049 0.000 2.314 554 Y HA 0.024 4.573 4.550 -0.002 0.000 0.293 554 Y C 1.718 177.607 175.900 -0.019 0.000 1.129 554 Y CA 1.003 59.099 58.100 -0.008 0.000 1.201 554 Y CB 0.358 38.783 38.460 -0.058 0.000 0.999 554 Y HN 0.143 nan 8.280 nan 0.000 0.541 555 L N 0.121 121.458 121.223 0.190 0.000 2.298 555 L HA 0.500 4.839 4.340 -0.002 0.000 0.268 555 L C -0.546 176.391 176.870 0.111 0.000 1.010 555 L CA -1.248 53.665 54.840 0.122 0.000 0.812 555 L CB 2.133 44.279 42.059 0.146 0.000 1.331 555 L HN -0.126 nan 8.230 nan 0.000 0.450 556 K N -0.693 119.762 120.400 0.092 0.000 2.555 556 K HA 0.551 4.870 4.320 -0.002 0.000 0.279 556 K C -1.518 175.125 176.600 0.072 0.000 0.986 556 K CA -0.934 55.415 56.287 0.103 0.000 0.880 556 K CB 2.115 34.658 32.500 0.072 0.000 1.474 556 K HN 0.428 nan 8.250 nan 0.000 0.433 557 E N 0.471 120.704 120.200 0.054 0.000 2.248 557 E HA 0.227 4.576 4.350 -0.002 0.000 0.272 557 E C -1.466 174.992 176.600 -0.237 0.000 1.008 557 E CA -0.740 55.590 56.400 -0.117 0.000 0.856 557 E CB 1.647 31.215 29.700 -0.220 0.000 1.120 557 E HN 0.594 nan 8.360 nan 0.000 0.397 558 D N 1.214 121.432 120.400 -0.303 0.000 2.863 558 D HA 0.246 4.885 4.640 -0.002 0.000 0.245 558 D C -1.713 174.470 176.300 -0.194 0.000 1.211 558 D CA -0.392 53.527 54.000 -0.135 0.000 0.888 558 D CB 0.650 41.471 40.800 0.035 0.000 1.483 558 D HN 0.220 nan 8.370 nan 0.000 0.533 559 Y N 1.274 121.618 120.300 0.074 0.000 2.457 559 Y HA 0.601 5.150 4.550 -0.002 0.000 0.333 559 Y C 0.397 176.299 175.900 0.003 0.000 1.119 559 Y CA -0.980 57.089 58.100 -0.051 0.000 1.143 559 Y CB 2.195 40.558 38.460 -0.162 0.000 1.230 559 Y HN 0.286 nan 8.280 nan 0.000 0.469 560 S N 1.891 117.614 115.700 0.038 0.000 2.594 560 S HA 0.621 5.090 4.470 -0.002 0.000 0.296 560 S C -1.554 173.004 174.600 -0.071 0.000 1.124 560 S CA -0.652 57.619 58.200 0.118 0.000 1.011 560 S CB 0.090 63.458 63.200 0.279 0.000 1.016 560 S HN 0.409 nan 8.310 nan 0.000 0.485 561 F N 3.434 123.442 119.950 0.095 0.000 2.411 561 F HA 0.451 4.977 4.527 -0.002 0.000 0.355 561 F C 1.300 177.125 175.800 0.042 0.000 1.117 561 F CA -0.241 57.792 58.000 0.055 0.000 1.139 561 F CB 1.655 40.673 39.000 0.032 0.000 1.120 561 F HN 0.614 nan 8.300 nan 0.000 0.493 562 T N -0.521 114.122 114.554 0.148 0.000 2.926 562 T HA 0.655 5.004 4.350 -0.002 0.000 0.289 562 T C 1.081 175.787 174.700 0.010 0.000 1.054 562 T CA -0.374 61.778 62.100 0.087 0.000 1.015 562 T CB 1.671 70.592 68.868 0.088 0.000 1.167 562 T HN 0.598 nan 8.240 nan 0.000 0.526 563 A N 0.565 123.315 122.820 -0.117 0.000 1.923 563 A HA -0.167 4.152 4.320 -0.002 0.000 0.222 563 A C 1.532 178.798 177.584 -0.529 0.000 1.258 563 A CA 2.138 53.903 52.037 -0.454 0.000 0.670 563 A CB -1.416 17.084 19.000 -0.835 0.000 0.834 563 A HN 0.968 nan 8.150 nan 0.000 0.470 564 Y N -2.777 117.558 120.300 0.059 0.000 2.500 564 Y HA 0.623 5.172 4.550 -0.002 0.000 0.246 564 Y C 0.617 176.547 175.900 0.050 0.000 1.146 564 Y CA 0.089 58.220 58.100 0.051 0.000 1.230 564 Y CB 0.248 38.731 38.460 0.038 0.000 1.214 564 Y HN 0.509 nan 8.280 nan 0.000 0.526 565 A N -0.565 122.350 122.820 0.158 0.000 2.597 565 A HA 0.613 4.932 4.320 -0.002 0.000 0.292 565 A C -0.919 176.676 177.584 0.017 0.000 1.057 565 A CA -0.780 51.316 52.037 0.098 0.000 0.674 565 A CB 0.325 19.385 19.000 0.101 0.000 1.278 565 A HN -0.068 nan 8.150 nan 0.000 0.416 566 T N 2.131 116.647 114.554 -0.062 0.000 2.743 566 T HA 0.548 4.897 4.350 -0.002 0.000 0.293 566 T C 0.333 174.946 174.700 -0.145 0.000 0.945 566 T CA 0.158 62.107 62.100 -0.252 0.000 1.030 566 T CB -0.088 68.525 68.868 -0.424 0.000 0.912 566 T HN 0.916 nan 8.240 nan 0.000 0.483 567 I N 0.045 120.503 120.570 -0.187 0.000 2.648 567 I HA 0.826 4.995 4.170 -0.002 0.000 0.304 567 I C -0.239 175.673 176.117 -0.343 0.000 1.009 567 I CA -0.775 60.387 61.300 -0.230 0.000 1.114 567 I CB 2.187 40.028 38.000 -0.264 0.000 1.293 567 I HN 0.480 nan 8.210 nan 0.000 0.449 568 S N 3.844 119.332 115.700 -0.354 0.000 2.509 568 S HA 0.664 5.133 4.470 -0.002 0.000 0.297 568 S C -1.201 173.055 174.600 -0.572 0.000 1.118 568 S CA -0.300 57.667 58.200 -0.387 0.000 1.074 568 S CB 0.703 63.824 63.200 -0.132 0.000 1.038 568 S HN 0.590 nan 8.310 nan 0.000 0.498 569 Y N 2.150 122.323 120.300 -0.212 0.000 2.602 569 Y HA 0.597 5.146 4.550 -0.002 0.000 0.342 569 Y C -0.145 175.635 175.900 -0.200 0.000 1.029 569 Y CA -1.169 56.820 58.100 -0.186 0.000 1.080 569 Y CB 1.415 39.806 38.460 -0.114 0.000 1.284 569 Y HN 0.436 nan 8.280 nan 0.000 0.485 570 L N 1.796 123.025 121.223 0.009 0.000 2.334 570 L HA 0.625 4.964 4.340 -0.002 0.000 0.272 570 L C -0.582 176.291 176.870 0.004 0.000 1.020 570 L CA -0.742 54.087 54.840 -0.017 0.000 0.812 570 L CB 1.799 43.836 42.059 -0.036 0.000 1.264 570 L HN 0.610 nan 8.230 nan 0.000 0.439 571 K N 1.352 121.756 120.400 0.006 0.000 2.499 571 K HA 0.537 4.856 4.320 -0.002 0.000 0.277 571 K C -1.220 175.382 176.600 0.003 0.000 1.025 571 K CA -0.995 55.291 56.287 -0.002 0.000 0.900 571 K CB 2.354 34.855 32.500 0.001 0.000 1.494 571 K HN 0.315 nan 8.250 nan 0.000 0.442 572 I N 1.295 121.861 120.570 -0.007 0.000 2.754 572 I HA 0.082 4.251 4.170 -0.002 0.000 0.285 572 I C 0.890 177.012 176.117 0.008 0.000 1.166 572 I CA 0.426 61.722 61.300 -0.006 0.000 1.417 572 I CB 0.584 38.573 38.000 -0.018 0.000 1.382 572 I HN 0.617 nan 8.210 nan 0.000 0.588 573 G N 4.731 113.541 108.800 0.017 0.000 2.537 573 G HA2 0.445 4.404 3.960 -0.002 0.000 0.323 573 G HA3 0.445 4.404 3.960 -0.002 0.000 0.323 573 G C -1.979 172.907 174.900 -0.023 0.000 1.207 573 G CA -1.132 43.975 45.100 0.012 0.000 0.976 573 G HN 0.369 nan 8.290 nan 0.000 0.487 574 P HA -0.141 nan 4.420 nan 0.000 0.218 574 P C 1.720 178.954 177.300 -0.110 0.000 1.152 574 P CA 1.085 64.148 63.100 -0.061 0.000 0.857 574 P CB 0.235 31.901 31.700 -0.055 0.000 0.787 575 K N -1.185 119.094 120.400 -0.202 0.000 2.459 575 K HA 0.258 4.577 4.320 -0.002 0.000 0.193 575 K C 2.150 178.640 176.600 -0.184 0.000 1.030 575 K CA 0.677 56.758 56.287 -0.344 0.000 1.026 575 K CB -1.102 30.901 32.500 -0.828 0.000 0.809 575 K HN 0.197 nan 8.250 nan 0.000 0.504 576 A N 2.223 125.026 122.820 -0.028 0.000 2.024 576 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 576 A C 1.886 179.478 177.584 0.012 0.000 1.164 576 A CA 2.093 54.183 52.037 0.088 0.000 0.643 576 A CB -0.914 18.106 19.000 0.033 0.000 0.806 576 A HN 0.809 nan 8.150 nan 0.000 0.451 577 N N -0.141 118.536 118.700 -0.038 0.000 2.453 577 N HA -0.046 4.693 4.740 -0.002 0.000 0.183 577 N C 1.347 176.801 175.510 -0.093 0.000 1.041 577 N CA 1.031 54.047 53.050 -0.055 0.000 0.900 577 N CB -0.561 37.895 38.487 -0.053 0.000 0.961 577 N HN 0.468 nan 8.380 nan 0.000 0.443 578 L N 0.119 121.255 121.223 -0.146 0.000 2.265 578 L HA -0.059 4.280 4.340 -0.002 0.000 0.215 578 L C 1.801 178.446 176.870 -0.375 0.000 1.117 578 L CA 0.704 55.349 54.840 -0.325 0.000 0.782 578 L CB -0.332 41.404 42.059 -0.539 0.000 0.914 578 L HN 0.330 nan 8.230 nan 0.000 0.441 579 L N -0.431 120.686 121.223 -0.176 0.000 2.551 579 L HA -0.088 4.251 4.340 -0.002 0.000 0.228 579 L C 2.047 178.892 176.870 -0.041 0.000 1.153 579 L CA 0.069 54.866 54.840 -0.071 0.000 0.851 579 L CB -0.571 41.465 42.059 -0.037 0.000 0.959 579 L HN 0.339 nan 8.230 nan 0.000 0.451 580 N N 0.198 118.867 118.700 -0.052 0.000 2.084 580 N HA -0.163 4.575 4.740 -0.002 0.000 0.190 580 N C 1.006 176.508 175.510 -0.014 0.000 1.030 580 N CA 0.790 53.821 53.050 -0.030 0.000 0.849 580 N CB -0.523 37.944 38.487 -0.033 0.000 1.012 580 N HN 0.241 nan 8.380 nan 0.000 0.423 581 N N 2.516 121.206 118.700 -0.016 0.000 2.423 581 N HA -0.102 4.637 4.740 -0.002 0.000 0.275 581 N C 0.821 176.364 175.510 0.054 0.000 1.283 581 N CA 0.206 53.269 53.050 0.022 0.000 0.932 581 N CB 0.388 38.897 38.487 0.036 0.000 1.185 581 N HN 0.383 nan 8.380 nan 0.000 0.483 582 E N 2.830 123.055 120.200 0.040 0.000 2.511 582 E HA 0.003 4.352 4.350 -0.002 0.000 0.196 582 E C 0.845 177.475 176.600 0.051 0.000 1.066 582 E CA 0.388 56.812 56.400 0.040 0.000 0.871 582 E CB 0.104 29.816 29.700 0.020 0.000 0.863 582 E HN 0.507 nan 8.360 nan 0.000 0.520 583 A N 0.663 123.522 122.820 0.065 0.000 2.208 583 A HA 0.003 4.322 4.320 -0.002 0.000 0.209 583 A C 0.539 178.176 177.584 0.088 0.000 1.161 583 A CA 0.027 52.101 52.037 0.061 0.000 0.782 583 A CB -0.556 18.475 19.000 0.052 0.000 0.816 583 A HN 0.406 nan 8.150 nan 0.000 0.477 584 H N 0.489 119.569 119.070 0.016 0.000 2.897 584 H HA 0.459 5.014 4.556 -0.002 0.000 0.347 584 H C -0.009 175.330 175.328 0.017 0.000 1.068 584 H CA 0.446 56.511 56.048 0.029 0.000 1.426 584 H CB 0.574 30.360 29.762 0.041 0.000 1.410 584 H HN 0.264 nan 8.280 nan 0.000 0.597 585 A N 6.146 128.698 122.820 -0.448 0.000 2.353 585 A HA 0.472 4.791 4.320 -0.002 0.000 0.299 585 A C -0.860 176.507 177.584 -0.361 0.000 1.089 585 A CA -0.744 51.125 52.037 -0.280 0.000 0.736 585 A CB 0.538 19.451 19.000 -0.145 0.000 1.195 585 A HN 0.699 nan 8.150 nan 0.000 0.447 586 I N 3.059 123.530 120.570 -0.165 0.000 2.312 586 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 586 I C 0.508 176.659 176.117 0.057 0.000 1.008 586 I CA -0.246 61.052 61.300 -0.002 0.000 1.226 586 I CB 1.841 39.874 38.000 0.056 0.000 1.371 586 I HN 0.724 nan 8.210 nan 0.000 0.468 587 T N 3.568 118.165 114.554 0.073 0.000 2.932 587 T HA 0.759 5.108 4.350 -0.002 0.000 0.289 587 T C -0.543 174.103 174.700 -0.090 0.000 1.039 587 T CA -0.883 61.220 62.100 0.006 0.000 1.024 587 T CB 2.489 71.356 68.868 -0.002 0.000 1.090 587 T HN 0.570 nan 8.240 nan 0.000 0.496 588 M N 1.640 121.110 119.600 -0.217 0.000 2.446 588 M HA 0.381 4.860 4.480 -0.002 0.000 0.294 588 M C -0.909 175.293 176.300 -0.163 0.000 1.158 588 M CA -0.662 54.406 55.300 -0.386 0.000 0.899 588 M CB 2.581 34.782 32.600 -0.665 0.000 1.687 588 M HN 0.905 nan 8.290 nan 0.000 0.455 589 Q N 3.268 122.995 119.800 -0.121 0.000 2.313 589 Q HA 0.490 4.829 4.340 -0.002 0.000 0.266 589 Q C -1.310 174.681 176.000 -0.015 0.000 0.989 589 Q CA -0.308 55.463 55.803 -0.052 0.000 0.890 589 Q CB 0.788 29.471 28.738 -0.093 0.000 1.200 589 Q HN 0.588 nan 8.270 nan 0.000 0.396 590 V N 0.241 120.196 119.914 0.069 0.000 2.962 590 V HA 0.593 4.712 4.120 -0.002 0.000 0.313 590 V C -0.136 176.095 176.094 0.229 0.000 1.099 590 V CA -0.796 61.569 62.300 0.108 0.000 0.971 590 V CB 1.447 33.301 31.823 0.051 0.000 1.028 590 V HN 0.886 nan 8.190 nan 0.000 0.430 591 T N 0.387 115.070 114.554 0.216 0.000 2.916 591 T HA 0.343 4.692 4.350 -0.002 0.000 0.303 591 T C -0.182 174.514 174.700 -0.007 0.000 1.025 591 T CA -0.105 62.057 62.100 0.103 0.000 1.142 591 T CB 0.760 69.649 68.868 0.035 0.000 0.947 591 T HN 1.040 nan 8.240 nan 0.000 0.544 592 K N 0.000 120.341 120.400 -0.099 0.000 2.780 592 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 592 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 592 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 592 K HN 0.000 nan 8.250 nan 0.000 0.543