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 1r7u_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVGXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPSFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYMGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.292 176.300 -0.013 0.000 1.140 63 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 63 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 64 V N 2.447 122.354 119.914 -0.011 0.000 2.963 64 V HA 0.312 4.432 4.120 0.000 0.000 0.306 64 V C 0.402 176.495 176.094 -0.002 0.000 1.077 64 V CA -0.245 62.053 62.300 -0.003 0.000 1.124 64 V CB 0.988 32.812 31.823 0.001 0.000 0.987 64 V HN 0.539 nan 8.190 nan 0.000 0.487 65 S N 3.842 119.544 115.700 0.004 0.000 2.572 65 S HA 0.345 4.815 4.470 0.000 0.000 0.279 65 S C -0.098 174.510 174.600 0.013 0.000 1.341 65 S CA -0.443 57.762 58.200 0.008 0.000 1.043 65 S CB 0.230 63.437 63.200 0.011 0.000 0.887 65 S HN 0.435 nan 8.310 nan 0.000 0.516 66 L N 4.080 125.315 121.223 0.020 0.000 2.436 66 L HA 0.368 4.708 4.340 0.000 0.000 0.265 66 L C -1.381 175.511 176.870 0.036 0.000 1.168 66 L CA -1.536 53.322 54.840 0.030 0.000 0.815 66 L CB 0.024 42.109 42.059 0.043 0.000 1.109 66 L HN 0.480 nan 8.230 nan 0.000 0.462 67 P HA 0.164 nan 4.420 nan 0.000 0.279 67 P C -1.009 176.321 177.300 0.049 0.000 1.276 67 P CA -0.888 62.234 63.100 0.037 0.000 0.801 67 P CB 0.662 32.382 31.700 0.033 0.000 1.127 68 R N 0.883 121.404 120.500 0.036 0.000 2.570 68 R HA 0.278 4.618 4.340 0.000 0.000 0.277 68 R C -0.509 175.822 176.300 0.051 0.000 1.039 68 R CA 0.415 56.534 56.100 0.032 0.000 1.065 68 R CB -0.086 30.221 30.300 0.012 0.000 0.964 68 R HN 0.456 nan 8.270 nan 0.000 0.428 69 M N 4.056 123.696 119.600 0.065 0.000 2.446 69 M HA 0.296 4.776 4.480 0.000 0.000 0.294 69 M C -1.343 174.952 176.300 -0.008 0.000 1.158 69 M CA -1.088 54.283 55.300 0.119 0.000 0.899 69 M CB 2.713 35.495 32.600 0.305 0.000 1.687 69 M HN 0.274 nan 8.290 nan 0.000 0.455 70 V N 3.693 123.613 119.914 0.009 0.000 2.357 70 V HA 0.610 4.730 4.120 0.000 0.000 0.284 70 V C -1.282 174.804 176.094 -0.014 0.000 1.018 70 V CA -0.460 61.772 62.300 -0.114 0.000 0.841 70 V CB 0.664 32.455 31.823 -0.054 0.000 0.991 70 V HN 0.810 nan 8.190 nan 0.000 0.437 71 Y N 3.489 123.792 120.300 0.005 0.000 2.638 71 Y HA 0.825 5.375 4.550 0.000 0.000 0.335 71 Y C -2.957 172.944 175.900 0.001 0.000 1.155 71 Y CA -3.373 54.729 58.100 0.003 0.000 1.046 71 Y CB 0.141 38.606 38.460 0.008 0.000 1.303 71 Y HN 0.413 nan 8.280 nan 0.000 0.460 72 P HA 0.062 nan 4.420 nan 0.000 0.265 72 P C -0.838 176.565 177.300 0.172 0.000 1.193 72 P CA -0.166 63.006 63.100 0.119 0.000 0.765 72 P CB 0.620 32.377 31.700 0.095 0.000 0.823 73 Q N 4.553 124.394 119.800 0.067 0.000 2.337 73 Q HA 0.111 4.451 4.340 0.000 0.000 0.270 73 Q C -1.850 174.206 176.000 0.094 0.000 1.002 73 Q CA -1.564 54.284 55.803 0.076 0.000 0.888 73 Q CB 0.271 29.020 28.738 0.018 0.000 1.222 73 Q HN 0.339 nan 8.270 nan 0.000 0.400 74 P HA 0.043 nan 4.420 nan 0.000 0.268 74 P C -1.416 175.913 177.300 0.048 0.000 1.205 74 P CA 0.262 63.408 63.100 0.078 0.000 0.771 74 P CB 0.540 32.289 31.700 0.082 0.000 0.858 75 K N 1.929 122.348 120.400 0.033 0.000 2.299 75 K HA 0.209 4.529 4.320 0.000 0.000 0.268 75 K C 1.223 177.834 176.600 0.018 0.000 1.075 75 K CA -0.638 55.661 56.287 0.021 0.000 0.936 75 K CB 1.122 33.630 32.500 0.013 0.000 1.228 75 K HN 0.086 nan 8.250 nan 0.000 0.454 76 V N 2.918 122.843 119.914 0.019 0.000 2.380 76 V HA -0.239 3.882 4.120 0.000 0.000 0.251 76 V C 1.422 177.523 176.094 0.011 0.000 1.063 76 V CA 1.627 63.937 62.300 0.017 0.000 1.055 76 V CB -0.369 31.464 31.823 0.017 0.000 0.657 76 V HN 0.688 nan 8.190 nan 0.000 0.455 77 L N -0.263 120.965 121.223 0.008 0.000 2.848 77 L HA 0.238 4.578 4.340 0.000 0.000 0.240 77 L C 0.028 176.898 176.870 0.001 0.000 1.232 77 L CA 0.134 54.976 54.840 0.004 0.000 1.031 77 L CB -0.125 41.936 42.059 0.003 0.000 1.338 77 L HN 0.207 nan 8.230 nan 0.000 0.509 78 T N 0.064 114.618 114.554 0.001 0.000 2.965 78 T HA 0.369 4.720 4.350 0.000 0.000 0.306 78 T C -2.401 172.295 174.700 -0.006 0.000 0.991 78 T CA -1.068 61.029 62.100 -0.005 0.000 1.001 78 T CB 2.047 70.912 68.868 -0.005 0.000 0.984 78 T HN -0.140 nan 8.240 nan 0.000 0.446 79 P HA 0.231 nan 4.420 nan 0.000 0.269 79 P C 0.552 177.837 177.300 -0.024 0.000 1.209 79 P CA -0.486 62.604 63.100 -0.016 0.000 0.776 79 P CB 0.517 32.203 31.700 -0.024 0.000 0.876 80 C N 1.562 120.849 119.300 -0.022 0.000 2.453 80 C HA -0.004 4.456 4.460 0.000 0.000 0.277 80 C C 1.017 175.972 174.990 -0.058 0.000 1.262 80 C CA 0.757 59.758 59.018 -0.029 0.000 1.718 80 C CB -0.877 26.858 27.740 -0.008 0.000 2.031 80 C HN 0.491 nan 8.230 nan 0.000 0.480 81 R N 0.038 120.490 120.500 -0.079 0.000 2.673 81 R HA 0.279 4.619 4.340 0.000 0.000 0.281 81 R C -0.411 175.820 176.300 -0.115 0.000 0.991 81 R CA -0.291 55.732 56.100 -0.129 0.000 0.896 81 R CB 1.055 31.216 30.300 -0.232 0.000 1.201 81 R HN 0.348 nan 8.270 nan 0.000 0.457 82 K N 0.609 120.944 120.400 -0.108 0.000 2.387 82 K HA 0.050 4.370 4.320 0.000 0.000 0.203 82 K C 0.159 176.702 176.600 -0.095 0.000 1.030 82 K CA 0.196 56.433 56.287 -0.082 0.000 1.099 82 K CB 0.694 33.159 32.500 -0.058 0.000 0.863 82 K HN 0.500 nan 8.250 nan 0.000 0.529 83 D N 0.152 120.464 120.400 -0.147 0.000 2.449 83 D HA -0.015 4.625 4.640 0.000 0.000 0.210 83 D C 0.647 176.818 176.300 -0.214 0.000 1.094 83 D CA 0.061 53.969 54.000 -0.153 0.000 0.846 83 D CB 0.310 41.017 40.800 -0.155 0.000 1.003 83 D HN -0.005 nan 8.370 nan 0.000 0.504 84 V N -2.303 117.422 119.914 -0.315 0.000 3.159 84 V HA 0.569 4.689 4.120 0.000 0.000 0.308 84 V C -0.932 175.030 176.094 -0.221 0.000 1.190 84 V CA -1.458 60.609 62.300 -0.389 0.000 1.037 84 V CB 2.133 33.300 31.823 -1.093 0.000 1.060 84 V HN -0.011 nan 8.190 nan 0.000 0.437 85 L N 2.880 124.083 121.223 -0.034 0.000 2.319 85 L HA 0.581 4.921 4.340 0.000 0.000 0.280 85 L C 0.845 177.814 176.870 0.164 0.000 1.099 85 L CA 0.770 55.662 54.840 0.086 0.000 0.828 85 L CB 1.552 43.724 42.059 0.188 0.000 1.150 85 L HN 0.910 nan 8.230 nan 0.000 0.442 86 V N 3.387 123.368 119.914 0.110 0.000 3.528 86 V HA 0.420 4.540 4.120 0.000 0.000 0.294 86 V C 0.084 176.248 176.094 0.117 0.000 1.404 86 V CA 0.115 62.525 62.300 0.182 0.000 1.065 86 V CB 0.330 32.225 31.823 0.121 0.000 0.904 86 V HN 0.479 nan 8.190 nan 0.000 0.435 87 V N 1.253 121.204 119.914 0.061 0.000 2.851 87 V HA 0.670 4.790 4.120 0.000 0.000 0.307 87 V C 0.170 176.217 176.094 -0.078 0.000 1.129 87 V CA 0.502 62.793 62.300 -0.015 0.000 0.932 87 V CB 2.452 34.267 31.823 -0.013 0.000 1.024 87 V HN 0.669 nan 8.190 nan 0.000 0.426 88 T N 4.081 118.482 114.554 -0.255 0.000 2.816 88 T HA 0.469 4.819 4.350 0.000 0.000 0.282 88 T C -1.673 172.757 174.700 -0.450 0.000 0.993 88 T CA -1.062 60.742 62.100 -0.494 0.000 0.994 88 T CB 1.298 69.352 68.868 -1.357 0.000 1.025 88 T HN 0.599 nan 8.240 nan 0.000 0.529 89 P HA 0.046 nan 4.420 nan 0.000 0.230 89 P C 0.450 177.807 177.300 0.095 0.000 1.158 89 P CA 0.726 63.798 63.100 -0.046 0.000 0.769 89 P CB -0.320 31.437 31.700 0.095 0.000 0.807 90 W N -1.135 120.227 121.300 0.105 0.000 3.067 90 W HA 0.540 5.200 4.660 0.000 0.000 0.417 90 W C 0.104 176.675 176.519 0.086 0.000 1.029 90 W CA -0.688 56.706 57.345 0.083 0.000 1.992 90 W CB -0.993 28.515 29.460 0.080 0.000 1.122 90 W HN -0.342 nan 8.180 nan 0.000 0.681 91 L N 0.603 121.785 121.223 -0.068 0.000 3.717 91 L HA -0.253 4.087 4.340 0.000 0.000 0.411 91 L C 0.541 177.392 176.870 -0.032 0.000 1.233 91 L CA 0.579 55.398 54.840 -0.036 0.000 0.917 91 L CB -2.135 39.956 42.059 0.052 0.000 1.902 91 L HN 0.403 nan 8.230 nan 0.000 0.894 92 A N -0.482 122.231 122.820 -0.178 0.000 2.301 92 A HA 0.788 5.109 4.320 0.000 0.000 0.312 92 A C -2.206 175.338 177.584 -0.067 0.000 1.182 92 A CA -1.399 50.618 52.037 -0.033 0.000 0.826 92 A CB 0.694 19.753 19.000 0.098 0.000 1.134 92 A HN 0.013 nan 8.150 nan 0.000 0.501 93 P HA 0.281 nan 4.420 nan 0.000 0.271 93 P C -0.802 176.481 177.300 -0.028 0.000 1.218 93 P CA 0.180 63.278 63.100 -0.003 0.000 0.780 93 P CB 0.526 32.232 31.700 0.010 0.000 0.901 94 I N 2.341 122.916 120.570 0.009 0.000 2.330 94 I HA 0.166 4.336 4.170 0.000 0.000 0.289 94 I C -0.238 175.867 176.117 -0.020 0.000 1.001 94 I CA -1.039 60.230 61.300 -0.051 0.000 1.193 94 I CB 1.470 39.499 38.000 0.047 0.000 1.345 94 I HN -0.033 nan 8.210 nan 0.000 0.461 95 V N 6.397 126.189 119.914 -0.205 0.000 2.397 95 V HA 0.095 4.216 4.120 0.000 0.000 0.262 95 V C -0.626 175.431 176.094 -0.062 0.000 1.047 95 V CA -0.074 62.165 62.300 -0.102 0.000 1.003 95 V CB -0.706 30.933 31.823 -0.307 0.000 1.037 95 V HN 0.568 nan 8.190 nan 0.000 0.480 96 W N 1.979 123.400 121.300 0.202 0.000 2.864 96 W HA 0.587 5.247 4.660 0.000 0.000 0.343 96 W C 0.115 176.732 176.519 0.163 0.000 1.109 96 W CA -1.012 56.430 57.345 0.162 0.000 1.192 96 W CB 1.145 30.634 29.460 0.049 0.000 1.426 96 W HN 0.416 nan 8.180 nan 0.000 0.529 97 E N 0.620 121.013 120.200 0.322 0.000 2.414 97 E HA 0.386 4.736 4.350 0.000 0.000 0.263 97 E C 1.014 177.586 176.600 -0.046 0.000 1.000 97 E CA 1.832 58.243 56.400 0.019 0.000 0.914 97 E CB 0.506 30.213 29.700 0.011 0.000 0.948 97 E HN 0.692 nan 8.360 nan 0.000 0.444 98 G N 2.708 111.366 108.800 -0.237 0.000 2.195 98 G HA2 -0.301 3.659 3.960 0.000 0.000 0.224 98 G HA3 -0.301 3.659 3.960 0.000 0.000 0.224 98 G C 0.915 175.751 174.900 -0.107 0.000 0.990 98 G CA 0.735 45.742 45.100 -0.156 0.000 0.639 98 G HN 0.800 nan 8.290 nan 0.000 0.514 99 T N -1.470 113.049 114.554 -0.059 0.000 3.037 99 T HA 0.560 4.911 4.350 0.000 0.000 0.252 99 T C 0.773 175.541 174.700 0.113 0.000 1.073 99 T CA 0.948 63.094 62.100 0.078 0.000 1.091 99 T CB -0.032 68.974 68.868 0.230 0.000 0.935 99 T HN 1.282 nan 8.240 nan 0.000 0.488 100 F N 0.394 120.354 119.950 0.017 0.000 2.561 100 F HA 0.732 5.259 4.527 0.000 0.000 0.321 100 F C -0.706 175.068 175.800 -0.043 0.000 1.065 100 F CA -1.900 56.092 58.000 -0.014 0.000 0.934 100 F CB 1.079 40.073 39.000 -0.009 0.000 1.215 100 F HN -0.184 nan 8.300 nan 0.000 0.471 101 N N 2.893 121.669 118.700 0.125 0.000 2.501 101 N HA 0.154 4.894 4.740 0.000 0.000 0.245 101 N C 0.307 175.890 175.510 0.122 0.000 0.974 101 N CA -0.309 52.743 53.050 0.004 0.000 0.941 101 N CB 1.299 39.700 38.487 -0.143 0.000 1.122 101 N HN 0.920 nan 8.380 nan 0.000 0.507 102 I N 3.311 123.982 120.570 0.167 0.000 2.614 102 I HA -0.150 4.020 4.170 0.000 0.000 0.258 102 I C 1.279 177.442 176.117 0.078 0.000 1.189 102 I CA 1.205 62.606 61.300 0.168 0.000 1.462 102 I CB 0.036 38.087 38.000 0.085 0.000 1.092 102 I HN 0.503 nan 8.210 nan 0.000 0.442 103 D N 0.305 120.722 120.400 0.028 0.000 2.117 103 D HA -0.132 4.509 4.640 0.000 0.000 0.198 103 D C 2.329 178.640 176.300 0.018 0.000 0.982 103 D CA 1.540 55.556 54.000 0.025 0.000 0.828 103 D CB -0.096 40.713 40.800 0.016 0.000 0.967 103 D HN 0.380 nan 8.370 nan 0.000 0.464 104 I N 0.791 121.333 120.570 -0.046 0.000 2.202 104 I HA -0.228 3.942 4.170 0.000 0.000 0.242 104 I C 2.496 178.634 176.117 0.036 0.000 1.091 104 I CA 0.715 61.982 61.300 -0.055 0.000 1.368 104 I CB -0.218 37.676 38.000 -0.177 0.000 1.058 104 I HN -0.053 nan 8.210 nan 0.000 0.410 105 L N 0.434 121.702 121.223 0.076 0.000 2.046 105 L HA -0.224 4.116 4.340 0.000 0.000 0.208 105 L C 2.365 179.392 176.870 0.263 0.000 1.077 105 L CA 1.229 56.171 54.840 0.171 0.000 0.747 105 L CB -0.818 41.310 42.059 0.114 0.000 0.896 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 N N -0.218 118.601 118.700 0.198 0.000 2.104 106 N HA -0.189 4.551 4.740 0.000 0.000 0.190 106 N C 1.807 177.469 175.510 0.254 0.000 1.024 106 N CA 1.139 54.358 53.050 0.282 0.000 0.853 106 N CB -0.162 38.444 38.487 0.199 0.000 1.008 106 N HN 0.317 nan 8.380 nan 0.000 0.424 107 E N 1.298 121.584 120.200 0.144 0.000 2.038 107 E HA -0.168 4.182 4.350 0.000 0.000 0.195 107 E C 1.967 178.619 176.600 0.087 0.000 1.000 107 E CA 0.937 57.394 56.400 0.095 0.000 0.803 107 E CB -0.248 29.488 29.700 0.061 0.000 0.750 107 E HN 0.523 nan 8.360 nan 0.000 0.448 108 Q N -0.615 119.224 119.800 0.064 0.000 2.061 108 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 108 Q C 2.143 178.069 176.000 -0.123 0.000 0.984 108 Q CA 1.522 57.286 55.803 -0.065 0.000 0.846 108 Q CB -0.248 28.393 28.738 -0.161 0.000 0.902 108 Q HN 0.251 nan 8.270 nan 0.000 0.421 109 F N -0.100 119.881 119.950 0.053 0.000 2.293 109 F HA -0.035 4.492 4.527 0.000 0.000 0.297 109 F C 2.383 178.272 175.800 0.148 0.000 1.089 109 F CA 0.511 58.552 58.000 0.068 0.000 1.377 109 F CB 0.102 39.069 39.000 -0.055 0.000 1.051 109 F HN -0.085 nan 8.300 nan 0.000 0.511 110 R N 0.443 121.140 120.500 0.328 0.000 2.092 110 R HA -0.018 4.322 4.340 0.000 0.000 0.231 110 R C 2.198 178.559 176.300 0.103 0.000 1.119 110 R CA 0.864 57.075 56.100 0.185 0.000 0.970 110 R CB -1.088 29.246 30.300 0.057 0.000 0.864 110 R HN 0.337 nan 8.270 nan 0.000 0.440 111 L N 1.032 122.298 121.223 0.072 0.000 2.265 111 L HA -0.159 4.182 4.340 0.000 0.000 0.215 111 L C 1.691 178.581 176.870 0.033 0.000 1.117 111 L CA 1.078 55.939 54.840 0.035 0.000 0.782 111 L CB -0.191 41.876 42.059 0.013 0.000 0.914 111 L HN 0.070 nan 8.230 nan 0.000 0.441 112 Q N -0.574 119.254 119.800 0.047 0.000 2.319 112 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 112 Q C 0.194 176.248 176.000 0.090 0.000 0.896 112 Q CA -0.074 55.759 55.803 0.049 0.000 0.942 112 Q CB -0.097 28.657 28.738 0.025 0.000 1.083 112 Q HN 0.364 nan 8.270 nan 0.000 0.510 113 N N 1.267 120.030 118.700 0.105 0.000 2.714 113 N HA -0.141 4.599 4.740 0.000 0.000 0.252 113 N C -1.183 174.415 175.510 0.147 0.000 1.014 113 N CA 0.764 53.879 53.050 0.108 0.000 0.735 113 N CB -1.021 37.507 38.487 0.068 0.000 0.924 113 N HN 0.039 nan 8.380 nan 0.000 0.540 114 T N 1.190 115.877 114.554 0.222 0.000 2.902 114 T HA 0.173 4.523 4.350 0.000 0.000 0.301 114 T C 0.395 175.220 174.700 0.208 0.000 1.012 114 T CA 0.405 62.665 62.100 0.266 0.000 1.151 114 T CB 0.645 69.750 68.868 0.396 0.000 0.946 114 T HN 0.245 nan 8.240 nan 0.000 0.542 115 T N 4.080 118.750 114.554 0.193 0.000 2.792 115 T HA 0.546 4.896 4.350 0.000 0.000 0.280 115 T C -0.199 174.610 174.700 0.180 0.000 0.990 115 T CA -0.534 61.660 62.100 0.156 0.000 0.960 115 T CB 0.517 69.473 68.868 0.147 0.000 0.939 115 T HN 0.301 nan 8.240 nan 0.000 0.439 116 I N 2.567 123.215 120.570 0.131 0.000 2.354 116 I HA 0.542 4.712 4.170 0.000 0.000 0.292 116 I C 0.849 177.071 176.117 0.175 0.000 0.989 116 I CA -0.333 61.054 61.300 0.146 0.000 1.188 116 I CB 1.584 39.600 38.000 0.026 0.000 1.342 116 I HN 0.700 nan 8.210 nan 0.000 0.457 117 G N 5.823 114.738 108.800 0.191 0.000 2.332 117 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 117 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 117 G C -1.315 173.689 174.900 0.174 0.000 1.123 117 G CA -0.384 44.859 45.100 0.238 0.000 0.873 117 G HN 0.456 nan 8.290 nan 0.000 0.460 118 L N 3.031 124.369 121.223 0.191 0.000 2.316 118 L HA 0.604 4.944 4.340 0.000 0.000 0.280 118 L C 0.556 177.564 176.870 0.231 0.000 1.006 118 L CA -0.514 54.391 54.840 0.108 0.000 0.836 118 L CB 1.606 43.624 42.059 -0.069 0.000 1.221 118 L HN 0.589 nan 8.230 nan 0.000 0.418 119 T N 2.715 117.355 114.554 0.142 0.000 2.829 119 T HA 0.801 5.151 4.350 0.000 0.000 0.282 119 T C -0.320 174.474 174.700 0.156 0.000 0.990 119 T CA -0.426 61.807 62.100 0.222 0.000 1.028 119 T CB 1.467 70.434 68.868 0.165 0.000 0.951 119 T HN 0.780 nan 8.240 nan 0.000 0.460 120 V N -0.121 119.888 119.914 0.159 0.000 2.932 120 V HA 0.790 4.910 4.120 0.000 0.000 0.307 120 V C -1.569 174.555 176.094 0.049 0.000 1.147 120 V CA -1.399 60.932 62.300 0.052 0.000 0.951 120 V CB 1.478 33.155 31.823 -0.244 0.000 1.031 120 V HN 0.810 nan 8.190 nan 0.000 0.426 121 F N 2.619 122.553 119.950 -0.027 0.000 2.411 121 F HA 0.865 5.392 4.527 0.001 0.000 0.352 121 F C 0.636 176.409 175.800 -0.045 0.000 1.123 121 F CA -0.361 57.645 58.000 0.010 0.000 1.044 121 F CB 2.098 41.058 39.000 -0.067 0.000 1.135 121 F HN 0.914 nan 8.300 nan 0.000 0.461 122 A N 5.256 128.149 122.820 0.122 0.000 2.586 122 A HA 0.741 5.061 4.320 0.000 0.000 0.320 122 A C -1.041 176.631 177.584 0.147 0.000 1.281 122 A CA -0.359 51.754 52.037 0.125 0.000 0.775 122 A CB -0.255 18.802 19.000 0.095 0.000 1.122 122 A HN 0.529 nan 8.150 nan 0.000 0.470 123 I N 1.698 122.359 120.570 0.153 0.000 2.562 123 I HA 0.486 4.657 4.170 0.000 0.000 0.301 123 I C 0.688 176.929 176.117 0.206 0.000 1.003 123 I CA 0.080 61.467 61.300 0.146 0.000 1.127 123 I CB 1.537 39.602 38.000 0.107 0.000 1.304 123 I HN 0.897 nan 8.210 nan 0.000 0.446 124 K N 3.051 123.545 120.400 0.158 0.000 1.844 124 K HA -0.255 4.065 4.320 0.000 0.000 0.160 124 K C 0.994 177.697 176.600 0.172 0.000 1.448 124 K CA 1.578 57.959 56.287 0.156 0.000 0.446 124 K CB -0.855 31.750 32.500 0.174 0.000 0.635 124 K HN 0.675 nan 8.250 nan 0.000 0.848 125 K N 1.211 121.712 120.400 0.168 0.000 2.360 125 K HA -0.137 4.184 4.320 0.000 0.000 0.201 125 K C 1.837 178.501 176.600 0.106 0.000 1.046 125 K CA 1.957 58.294 56.287 0.082 0.000 0.945 125 K CB -0.319 32.185 32.500 0.006 0.000 0.750 125 K HN 0.494 nan 8.250 nan 0.000 0.464 126 Y N 2.117 122.532 120.300 0.192 0.000 2.574 126 Y HA -0.105 4.445 4.550 0.000 0.000 0.294 126 Y C 2.318 178.384 175.900 0.276 0.000 1.142 126 Y CA 0.667 58.961 58.100 0.323 0.000 1.314 126 Y CB -0.440 38.113 38.460 0.154 0.000 0.991 126 Y HN -0.003 nan 8.280 nan 0.000 0.555 127 V N -2.797 117.268 119.914 0.252 0.000 2.913 127 V HA -0.168 3.952 4.120 0.000 0.000 0.260 127 V C 2.178 178.327 176.094 0.093 0.000 1.098 127 V CA 1.400 63.790 62.300 0.149 0.000 1.121 127 V CB -1.248 30.628 31.823 0.088 0.000 0.714 127 V HN 0.281 nan 8.190 nan 0.000 0.487 128 A N -0.175 122.659 122.820 0.023 0.000 2.121 128 A HA 0.088 4.408 4.320 0.000 0.000 0.218 128 A C 1.783 179.234 177.584 -0.221 0.000 1.154 128 A CA 1.478 53.421 52.037 -0.157 0.000 0.679 128 A CB -0.796 18.009 19.000 -0.326 0.000 0.795 128 A HN 0.605 nan 8.150 nan 0.000 0.458 129 F N -0.683 119.278 119.950 0.019 0.000 2.743 129 F HA 0.192 4.719 4.527 0.000 0.000 0.297 129 F C 1.736 177.596 175.800 0.100 0.000 1.131 129 F CA 0.096 58.127 58.000 0.051 0.000 1.426 129 F CB -0.217 38.817 39.000 0.056 0.000 1.116 129 F HN 0.085 nan 8.300 nan 0.000 0.583 130 L N 0.269 121.623 121.223 0.219 0.000 2.042 130 L HA -0.268 4.072 4.340 0.000 0.000 0.210 130 L C 2.641 179.620 176.870 0.182 0.000 1.076 130 L CA 1.566 56.514 54.840 0.180 0.000 0.749 130 L CB -0.535 41.579 42.059 0.092 0.000 0.893 130 L HN 0.110 nan 8.230 nan 0.000 0.432 131 K N 0.279 120.744 120.400 0.108 0.000 2.009 131 K HA -0.260 4.060 4.320 0.000 0.000 0.210 131 K C 2.174 178.838 176.600 0.108 0.000 1.049 131 K CA 1.765 58.097 56.287 0.074 0.000 0.929 131 K CB -0.217 32.302 32.500 0.031 0.000 0.714 131 K HN 0.072 nan 8.250 nan 0.000 0.440 132 L N 0.794 122.100 121.223 0.138 0.000 2.046 132 L HA -0.106 4.234 4.340 0.000 0.000 0.208 132 L C 2.072 179.076 176.870 0.225 0.000 1.077 132 L CA 1.542 56.477 54.840 0.158 0.000 0.747 132 L CB -0.705 41.450 42.059 0.160 0.000 0.896 132 L HN 0.280 nan 8.230 nan 0.000 0.432 133 F N -0.295 119.749 119.950 0.157 0.000 2.069 133 F HA -0.254 4.273 4.527 0.000 0.000 0.298 133 F C 2.070 177.982 175.800 0.187 0.000 1.113 133 F CA 2.099 60.227 58.000 0.215 0.000 1.214 133 F CB -0.329 38.782 39.000 0.185 0.000 0.978 133 F HN 0.043 nan 8.300 nan 0.000 0.474 134 L N -0.022 121.303 121.223 0.170 0.000 2.056 134 L HA -0.177 4.163 4.340 0.000 0.000 0.207 134 L C 2.401 179.208 176.870 -0.105 0.000 1.078 134 L CA 1.588 56.367 54.840 -0.102 0.000 0.749 134 L CB -0.858 41.119 42.059 -0.137 0.000 0.901 134 L HN 0.195 nan 8.230 nan 0.000 0.433 135 E N -0.114 120.078 120.200 -0.014 0.000 2.077 135 E HA -0.217 4.133 4.350 0.000 0.000 0.193 135 E C 2.160 178.764 176.600 0.007 0.000 0.989 135 E CA 1.976 58.374 56.400 -0.004 0.000 0.800 135 E CB -0.189 29.527 29.700 0.026 0.000 0.746 135 E HN 0.605 nan 8.360 nan 0.000 0.452 136 T N -0.951 113.643 114.554 0.068 0.000 2.951 136 T HA 0.061 4.412 4.350 0.000 0.000 0.268 136 T C 2.064 176.799 174.700 0.058 0.000 1.073 136 T CA 0.806 63.002 62.100 0.160 0.000 1.134 136 T CB -0.064 68.997 68.868 0.321 0.000 0.884 136 T HN 0.147 nan 8.240 nan 0.000 0.479 137 A N 1.848 124.580 122.820 -0.147 0.000 1.930 137 A HA -0.054 4.266 4.320 0.000 0.000 0.217 137 A C 2.433 179.896 177.584 -0.203 0.000 1.175 137 A CA 1.197 52.902 52.037 -0.554 0.000 0.627 137 A CB -0.509 18.181 19.000 -0.518 0.000 0.815 137 A HN 0.399 nan 8.150 nan 0.000 0.443 138 E N 0.231 120.389 120.200 -0.071 0.000 2.153 138 E HA -0.149 4.201 4.350 0.000 0.000 0.194 138 E C 1.779 178.320 176.600 -0.097 0.000 0.988 138 E CA 1.185 57.572 56.400 -0.021 0.000 0.811 138 E CB -0.166 29.527 29.700 -0.012 0.000 0.746 138 E HN 0.676 nan 8.360 nan 0.000 0.466 139 K N -0.932 119.363 120.400 -0.174 0.000 2.262 139 K HA 0.006 4.326 4.320 0.000 0.000 0.200 139 K C 1.264 177.566 176.600 -0.497 0.000 1.049 139 K CA 0.692 56.771 56.287 -0.347 0.000 0.979 139 K CB 0.164 32.382 32.500 -0.470 0.000 0.773 139 K HN 0.220 nan 8.250 nan 0.000 0.474 140 H N -2.351 116.666 119.070 -0.088 0.000 3.457 140 H HA 0.140 4.696 4.556 0.000 0.000 0.255 140 H C -0.718 174.465 175.328 -0.241 0.000 1.082 140 H CA -0.514 55.476 56.048 -0.097 0.000 1.189 140 H CB 0.600 30.381 29.762 0.031 0.000 1.511 140 H HN -0.066 nan 8.280 nan 0.000 0.527 141 F N 2.867 122.529 119.950 -0.479 0.000 2.371 141 F HA 0.219 4.746 4.527 0.000 0.000 0.363 141 F C 0.214 175.812 175.800 -0.336 0.000 1.122 141 F CA -0.972 56.688 58.000 -0.565 0.000 1.129 141 F CB 0.474 38.908 39.000 -0.943 0.000 1.173 141 F HN 0.055 nan 8.300 nan 0.000 0.489 142 M N 4.818 123.894 119.600 -0.873 0.000 2.333 142 M HA -0.189 4.291 4.480 0.000 0.000 0.199 142 M C -0.479 175.702 176.300 -0.198 0.000 0.376 142 M CA 0.343 55.264 55.300 -0.632 0.000 0.440 142 M CB -2.857 29.198 32.600 -0.907 0.000 1.506 142 M HN 0.171 nan 8.290 nan 0.000 0.889 143 V N 0.518 120.354 119.914 -0.130 0.000 2.540 143 V HA 0.350 4.470 4.120 0.000 0.000 0.297 143 V C 1.689 177.766 176.094 -0.028 0.000 1.024 143 V CA 1.632 63.898 62.300 -0.057 0.000 1.105 143 V CB 0.700 32.500 31.823 -0.040 0.000 0.938 143 V HN 0.946 nan 8.190 nan 0.000 0.482 144 G N 3.868 112.614 108.800 -0.090 0.000 2.238 144 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 144 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 144 G C -0.061 174.615 174.900 -0.374 0.000 0.996 144 G CA 0.088 45.060 45.100 -0.213 0.000 0.632 144 G HN 0.788 nan 8.290 nan 0.000 0.503 145 H N -0.008 119.007 119.070 -0.091 0.000 2.651 145 H HA 0.744 5.301 4.556 0.000 0.000 0.353 145 H C 0.570 175.850 175.328 -0.080 0.000 1.178 145 H CA -0.756 55.243 56.048 -0.081 0.000 1.224 145 H CB 0.699 30.385 29.762 -0.126 0.000 1.702 145 H HN 0.176 nan 8.280 nan 0.000 0.550 146 R N 1.016 121.565 120.500 0.082 0.000 2.401 146 R HA 0.321 4.661 4.340 0.000 0.000 0.299 146 R C -0.991 175.317 176.300 0.013 0.000 1.064 146 R CA -0.212 55.906 56.100 0.031 0.000 1.000 146 R CB 0.391 30.723 30.300 0.052 0.000 0.973 146 R HN 0.198 nan 8.270 nan 0.000 0.438 147 V N 3.109 122.995 119.914 -0.047 0.000 2.656 147 V HA 0.219 4.339 4.120 0.000 0.000 0.307 147 V C -0.718 175.294 176.094 -0.136 0.000 1.051 147 V CA -0.759 61.478 62.300 -0.106 0.000 0.893 147 V CB 1.827 33.511 31.823 -0.232 0.000 0.999 147 V HN 0.780 nan 8.190 nan 0.000 0.426 148 H N 3.718 122.666 119.070 -0.204 0.000 2.860 148 H HA 0.518 5.074 4.556 0.000 0.000 0.312 148 H C -1.396 173.736 175.328 -0.327 0.000 0.995 148 H CA -0.597 55.298 56.048 -0.255 0.000 1.311 148 H CB 0.835 30.498 29.762 -0.166 0.000 1.478 148 H HN 0.631 nan 8.280 nan 0.000 0.508 149 Y N 3.860 124.189 120.300 0.050 0.000 2.319 149 Y HA 0.122 4.672 4.550 0.000 0.000 0.328 149 Y C -0.622 175.174 175.900 -0.174 0.000 1.133 149 Y CA -0.258 57.850 58.100 0.014 0.000 1.265 149 Y CB 0.608 39.096 38.460 0.046 0.000 1.218 149 Y HN 0.567 nan 8.280 nan 0.000 0.508 150 Y N 1.688 122.117 120.300 0.214 0.000 2.376 150 Y HA 0.455 5.005 4.550 0.000 0.000 0.326 150 Y C -0.732 175.128 175.900 -0.066 0.000 0.970 150 Y CA -1.061 57.048 58.100 0.015 0.000 1.248 150 Y CB 1.182 39.699 38.460 0.096 0.000 1.117 150 Y HN 0.247 nan 8.280 nan 0.000 0.476 151 V N 5.250 125.119 119.914 -0.076 0.000 2.333 151 V HA 0.269 4.389 4.120 0.000 0.000 0.274 151 V C -0.533 175.381 176.094 -0.299 0.000 1.028 151 V CA -0.760 61.476 62.300 -0.107 0.000 0.851 151 V CB 0.000 31.787 31.823 -0.061 0.000 1.000 151 V HN 0.463 nan 8.190 nan 0.000 0.456 152 F N 3.468 123.229 119.950 -0.315 0.000 2.404 152 F HA 0.621 5.148 4.527 0.000 0.000 0.358 152 F C 0.635 176.304 175.800 -0.217 0.000 1.120 152 F CA 0.092 57.856 58.000 -0.393 0.000 1.144 152 F CB 1.670 40.073 39.000 -0.996 0.000 1.133 152 F HN 0.462 nan 8.300 nan 0.000 0.495 153 T N 1.161 115.726 114.554 0.018 0.000 2.843 153 T HA 0.241 4.591 4.350 0.000 0.000 0.302 153 T C -0.149 174.584 174.700 0.055 0.000 1.232 153 T CA -0.735 61.396 62.100 0.051 0.000 1.009 153 T CB 1.297 70.181 68.868 0.026 0.000 1.254 153 T HN 0.617 nan 8.240 nan 0.000 0.504 154 D N 1.169 121.609 120.400 0.067 0.000 2.369 154 D HA 0.106 4.746 4.640 0.000 0.000 0.211 154 D C 0.242 176.567 176.300 0.041 0.000 1.077 154 D CA 0.078 54.112 54.000 0.057 0.000 0.842 154 D CB 0.363 41.203 40.800 0.067 0.000 0.947 154 D HN 0.551 nan 8.370 nan 0.000 0.509 155 Q N 0.376 120.198 119.800 0.037 0.000 3.230 155 Q HA 0.247 4.588 4.340 0.000 0.000 0.303 155 Q C -2.176 173.832 176.000 0.014 0.000 0.884 155 Q CA -1.533 54.286 55.803 0.027 0.000 0.859 155 Q CB 2.019 30.779 28.738 0.035 0.000 1.432 155 Q HN -0.045 nan 8.270 nan 0.000 0.403 156 P HA -0.263 nan 4.420 nan 0.000 0.216 156 P C 1.059 178.354 177.300 -0.008 0.000 1.157 156 P CA 1.586 64.680 63.100 -0.010 0.000 0.880 156 P CB 0.293 31.984 31.700 -0.015 0.000 0.791 157 A N -0.712 122.106 122.820 -0.003 0.000 2.172 157 A HA 0.032 4.352 4.320 0.000 0.000 0.216 157 A C 2.117 179.700 177.584 -0.002 0.000 1.154 157 A CA 1.579 53.614 52.037 -0.004 0.000 0.701 157 A CB -1.259 17.739 19.000 -0.002 0.000 0.789 157 A HN 0.222 nan 8.150 nan 0.000 0.465 158 A N -0.664 122.157 122.820 0.003 0.000 2.178 158 A HA 0.394 4.715 4.320 0.000 0.000 0.211 158 A C 0.824 178.411 177.584 0.004 0.000 1.157 158 A CA 0.110 52.150 52.037 0.005 0.000 0.780 158 A CB -0.276 18.732 19.000 0.015 0.000 0.828 158 A HN 0.225 nan 8.150 nan 0.000 0.476 159 V N 3.636 123.550 119.914 0.000 0.000 2.540 159 V HA 0.120 4.240 4.120 0.000 0.000 0.297 159 V C -1.698 174.391 176.094 -0.008 0.000 1.024 159 V CA -1.098 61.200 62.300 -0.003 0.000 1.105 159 V CB 0.217 32.031 31.823 -0.015 0.000 0.938 159 V HN 0.434 nan 8.190 nan 0.000 0.482 160 P HA 0.183 nan 4.420 nan 0.000 0.275 160 P C -0.619 176.671 177.300 -0.018 0.000 1.228 160 P CA -0.743 62.352 63.100 -0.009 0.000 0.786 160 P CB 0.727 32.425 31.700 -0.003 0.000 0.927 161 R N 2.643 123.132 120.500 -0.017 0.000 2.308 161 R HA 0.308 4.648 4.340 0.000 0.000 0.325 161 R C -1.045 175.241 176.300 -0.023 0.000 1.161 161 R CA -0.285 55.802 56.100 -0.021 0.000 1.022 161 R CB -1.129 29.161 30.300 -0.017 0.000 1.091 161 R HN 0.199 nan 8.270 nan 0.000 0.497 162 V N 4.242 124.135 119.914 -0.035 0.000 2.481 162 V HA 0.329 4.449 4.120 0.000 0.000 0.286 162 V C 0.191 176.265 176.094 -0.034 0.000 1.042 162 V CA -0.631 61.645 62.300 -0.039 0.000 0.928 162 V CB 1.908 33.691 31.823 -0.065 0.000 0.986 162 V HN 0.766 nan 8.190 nan 0.000 0.462 163 T N 6.787 121.326 114.554 -0.024 0.000 2.814 163 T HA 0.485 4.835 4.350 0.000 0.000 0.297 163 T C -0.155 174.540 174.700 -0.009 0.000 0.956 163 T CA -0.018 62.073 62.100 -0.015 0.000 1.123 163 T CB 0.044 68.904 68.868 -0.012 0.000 0.902 163 T HN 0.338 nan 8.240 nan 0.000 0.528 164 L N 2.303 123.528 121.223 0.003 0.000 2.331 164 L HA 0.655 4.995 4.340 0.000 0.000 0.275 164 L C 1.207 178.088 176.870 0.018 0.000 1.022 164 L CA -1.245 53.614 54.840 0.031 0.000 0.812 164 L CB 1.180 43.279 42.059 0.067 0.000 1.257 164 L HN 0.690 nan 8.230 nan 0.000 0.435 165 G N 0.043 108.856 108.800 0.022 0.000 2.634 165 G HA2 0.219 4.180 3.960 0.000 0.000 0.255 165 G HA3 0.219 4.180 3.960 0.000 0.000 0.255 165 G C -0.055 174.842 174.900 -0.005 0.000 1.205 165 G CA -0.228 44.873 45.100 0.001 0.000 0.884 165 G HN 0.529 nan 8.290 nan 0.000 0.549 166 T N -1.155 113.390 114.554 -0.016 0.000 2.932 166 T HA 0.388 4.738 4.350 0.000 0.000 0.312 166 T C 1.643 176.327 174.700 -0.027 0.000 1.071 166 T CA 1.731 63.818 62.100 -0.021 0.000 1.128 166 T CB 0.021 68.875 68.868 -0.023 0.000 0.984 166 T HN 2.050 nan 8.240 nan 0.000 0.549 167 G N 3.633 112.414 108.800 -0.031 0.000 2.162 167 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 167 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 167 G C 0.077 174.949 174.900 -0.046 0.000 0.976 167 G CA 0.425 45.503 45.100 -0.037 0.000 0.655 167 G HN 0.864 nan 8.290 nan 0.000 0.533 168 R N 0.054 120.529 120.500 -0.042 0.000 2.621 168 R HA 0.639 4.979 4.340 0.000 0.000 0.292 168 R C 0.059 176.335 176.300 -0.041 0.000 0.969 168 R CA -0.623 55.450 56.100 -0.044 0.000 0.887 168 R CB 1.529 31.838 30.300 0.015 0.000 1.180 168 R HN 0.581 nan 8.270 nan 0.000 0.450 169 Q N 2.445 122.184 119.800 -0.102 0.000 2.495 169 Q HA 0.658 4.998 4.340 0.000 0.000 0.287 169 Q C -1.581 174.406 176.000 -0.021 0.000 1.078 169 Q CA -1.098 54.625 55.803 -0.133 0.000 0.793 169 Q CB 2.445 30.975 28.738 -0.346 0.000 1.459 169 Q HN 0.523 nan 8.270 nan 0.000 0.422 170 L N 0.871 122.097 121.223 0.004 0.000 2.410 170 L HA 0.668 5.008 4.340 0.000 0.000 0.270 170 L C -1.537 175.338 176.870 0.009 0.000 0.983 170 L CA -0.336 54.557 54.840 0.087 0.000 0.822 170 L CB 2.536 44.640 42.059 0.075 0.000 1.285 170 L HN 0.832 nan 8.230 nan 0.000 0.409 171 S N 3.199 118.903 115.700 0.007 0.000 2.473 171 S HA 0.608 5.078 4.470 0.000 0.000 0.307 171 S C -0.770 173.782 174.600 -0.080 0.000 1.094 171 S CA -0.545 57.645 58.200 -0.016 0.000 1.070 171 S CB 1.970 65.191 63.200 0.035 0.000 1.019 171 S HN 0.374 nan 8.310 nan 0.000 0.480 172 V N 4.670 124.531 119.914 -0.087 0.000 2.370 172 V HA 0.406 4.526 4.120 0.000 0.000 0.279 172 V C -0.773 175.215 176.094 -0.175 0.000 1.029 172 V CA -0.674 61.549 62.300 -0.128 0.000 0.870 172 V CB 0.964 32.740 31.823 -0.079 0.000 0.984 172 V HN 0.633 nan 8.190 nan 0.000 0.451 173 L N 4.460 125.495 121.223 -0.314 0.000 2.298 173 L HA 0.520 4.860 4.340 0.000 0.000 0.284 173 L C 0.192 176.953 176.870 -0.182 0.000 1.013 173 L CA -0.175 54.471 54.840 -0.323 0.000 0.824 173 L CB 1.323 42.974 42.059 -0.681 0.000 1.221 173 L HN 0.752 nan 8.230 nan 0.000 0.418 174 E N 2.895 123.049 120.200 -0.076 0.000 2.338 174 E HA 0.444 4.794 4.350 0.000 0.000 0.272 174 E C -0.785 175.838 176.600 0.039 0.000 1.029 174 E CA -0.465 55.927 56.400 -0.013 0.000 0.872 174 E CB 1.483 31.179 29.700 -0.008 0.000 1.015 174 E HN 0.447 nan 8.360 nan 0.000 0.417 175 V N 1.226 121.185 119.914 0.075 0.000 2.769 175 V HA 0.943 5.063 4.120 0.000 0.000 0.312 175 V C 0.106 176.247 176.094 0.078 0.000 1.061 175 V CA -0.257 62.109 62.300 0.109 0.000 0.931 175 V CB 1.548 33.481 31.823 0.182 0.000 1.010 175 V HN 0.704 nan 8.190 nan 0.000 0.433 197 E N 0.399 120.487 120.200 -0.188 0.000 2.331 197 E HA -0.121 4.229 4.350 0.000 0.000 0.199 197 E C 1.784 178.319 176.600 -0.108 0.000 1.008 197 E CA 1.360 57.657 56.400 -0.172 0.000 0.843 197 E CB -0.089 29.593 29.700 -0.030 0.000 0.761 197 E HN 0.635 nan 8.360 nan 0.000 0.507 198 R N -0.371 120.074 120.500 -0.092 0.000 2.152 198 R HA -0.032 4.309 4.340 0.000 0.000 0.232 198 R C 2.111 178.382 176.300 -0.050 0.000 1.117 198 R CA 1.072 57.145 56.100 -0.045 0.000 0.981 198 R CB -0.379 29.898 30.300 -0.039 0.000 0.870 198 R HN 0.130 nan 8.270 nan 0.000 0.451 199 R N 0.103 120.523 120.500 -0.133 0.000 2.073 199 R HA -0.102 4.238 4.340 0.000 0.000 0.234 199 R C 1.715 177.997 176.300 -0.029 0.000 1.134 199 R CA 1.532 57.558 56.100 -0.123 0.000 0.952 199 R CB -0.366 29.786 30.300 -0.247 0.000 0.850 199 R HN 0.264 nan 8.270 nan 0.000 0.433 200 F N 1.052 120.944 119.950 -0.096 0.000 2.126 200 F HA -0.240 4.287 4.527 0.000 0.000 0.299 200 F C 2.303 178.072 175.800 -0.051 0.000 1.096 200 F CA 0.700 58.625 58.000 -0.125 0.000 1.255 200 F CB -0.175 38.721 39.000 -0.173 0.000 0.997 200 F HN 0.048 nan 8.300 nan 0.000 0.479 201 L N -0.205 121.110 121.223 0.153 0.000 2.187 201 L HA -0.236 4.104 4.340 0.000 0.000 0.213 201 L C 2.361 179.270 176.870 0.065 0.000 1.100 201 L CA 1.653 56.539 54.840 0.077 0.000 0.765 201 L CB -0.604 41.482 42.059 0.044 0.000 0.904 201 L HN 0.212 nan 8.230 nan 0.000 0.437 202 S N -2.424 113.321 115.700 0.075 0.000 2.511 202 S HA 0.061 4.531 4.470 0.000 0.000 0.214 202 S C 1.426 176.089 174.600 0.106 0.000 0.997 202 S CA -0.264 57.979 58.200 0.071 0.000 0.908 202 S CB 0.202 63.434 63.200 0.053 0.000 0.803 202 S HN 0.444 nan 8.310 nan 0.000 0.504 203 E N 0.923 121.217 120.200 0.156 0.000 2.340 203 E HA 0.212 4.562 4.350 0.000 0.000 0.198 203 E C 0.414 177.155 176.600 0.236 0.000 0.961 203 E CA 0.424 56.958 56.400 0.224 0.000 0.905 203 E CB 1.203 31.096 29.700 0.322 0.000 0.884 203 E HN 0.556 nan 8.360 nan 0.000 0.491 204 V N -2.012 118.016 119.914 0.190 0.000 3.159 204 V HA 0.334 4.455 4.120 0.000 0.000 0.308 204 V C -0.303 175.828 176.094 0.063 0.000 1.190 204 V CA -0.871 61.522 62.300 0.155 0.000 1.037 204 V CB 2.271 34.202 31.823 0.180 0.000 1.060 204 V HN -0.203 nan 8.190 nan 0.000 0.437 205 D N -0.274 120.152 120.400 0.043 0.000 2.262 205 D HA 0.178 4.818 4.640 0.000 0.000 0.212 205 D C -0.415 175.663 176.300 -0.369 0.000 0.964 205 D CA 1.633 55.550 54.000 -0.138 0.000 0.875 205 D CB 0.448 41.201 40.800 -0.078 0.000 0.996 205 D HN 0.644 nan 8.370 nan 0.000 0.497 206 Y N -0.235 120.094 120.300 0.048 0.000 2.536 206 Y HA 0.500 5.051 4.550 0.000 0.000 0.347 206 Y C -0.219 175.673 175.900 -0.013 0.000 1.000 206 Y CA -0.844 57.276 58.100 0.033 0.000 1.051 206 Y CB 2.164 40.660 38.460 0.059 0.000 1.259 206 Y HN -0.333 nan 8.280 nan 0.000 0.468 207 L N 2.801 124.086 121.223 0.104 0.000 2.362 207 L HA 0.707 5.047 4.340 0.000 0.000 0.275 207 L C -1.284 175.585 176.870 -0.002 0.000 0.998 207 L CA -1.041 53.759 54.840 -0.067 0.000 0.820 207 L CB 1.835 43.724 42.059 -0.284 0.000 1.270 207 L HN 0.345 nan 8.230 nan 0.000 0.415 208 V N 2.033 121.959 119.914 0.020 0.000 2.444 208 V HA 0.334 4.455 4.120 0.000 0.000 0.294 208 V C -0.527 175.480 176.094 -0.144 0.000 1.022 208 V CA -0.580 61.763 62.300 0.072 0.000 0.850 208 V CB 1.667 33.672 31.823 0.302 0.000 0.992 208 V HN 0.818 nan 8.190 nan 0.000 0.426 209 C N 5.873 124.940 119.300 -0.388 0.000 2.281 209 C HA 0.822 5.282 4.460 0.000 0.000 0.323 209 C C 0.292 175.051 174.990 -0.385 0.000 1.270 209 C CA -0.805 57.913 59.018 -0.501 0.000 1.559 209 C CB 0.131 27.251 27.740 -1.033 0.000 2.239 209 C HN 0.789 nan 8.230 nan 0.000 0.488 210 V N -0.106 119.699 119.914 -0.182 0.000 3.158 210 V HA 0.724 4.844 4.120 0.000 0.000 0.311 210 V C -1.036 175.051 176.094 -0.012 0.000 1.181 210 V CA -0.540 61.712 62.300 -0.078 0.000 1.054 210 V CB 1.799 33.564 31.823 -0.098 0.000 1.085 210 V HN 0.573 nan 8.190 nan 0.000 0.446 211 D N 0.221 120.632 120.400 0.019 0.000 2.283 211 D HA 0.427 5.067 4.640 0.000 0.000 0.248 211 D C 0.596 176.801 176.300 -0.159 0.000 1.072 211 D CA -0.071 53.884 54.000 -0.076 0.000 0.929 211 D CB 2.132 42.877 40.800 -0.092 0.000 1.182 211 D HN 0.460 nan 8.370 nan 0.000 0.433 212 V N 1.127 120.882 119.914 -0.265 0.000 2.951 212 V HA -0.103 4.017 4.120 0.000 0.000 0.255 212 V C 0.256 176.246 176.094 -0.174 0.000 1.088 212 V CA 0.840 62.897 62.300 -0.405 0.000 1.109 212 V CB -0.215 31.441 31.823 -0.279 0.000 0.724 212 V HN 0.507 nan 8.190 nan 0.000 0.471 213 D N 1.099 121.307 120.400 -0.321 0.000 2.801 213 D HA 0.176 4.816 4.640 0.000 0.000 0.232 213 D C 0.051 176.181 176.300 -0.284 0.000 1.128 213 D CA 0.178 53.796 54.000 -0.637 0.000 1.003 213 D CB -0.066 40.058 40.800 -1.126 0.000 1.110 213 D HN 0.280 nan 8.370 nan 0.000 0.477 214 M N 0.480 120.028 119.600 -0.087 0.000 2.755 214 M HA 0.413 4.894 4.480 0.000 0.000 0.273 214 M C -0.683 175.610 176.300 -0.012 0.000 1.278 214 M CA -0.572 54.573 55.300 -0.258 0.000 0.819 214 M CB 2.518 34.631 32.600 -0.812 0.000 1.694 214 M HN 0.222 nan 8.290 nan 0.000 0.460 215 E N 0.406 120.502 120.200 -0.172 0.000 2.343 215 E HA 0.647 4.998 4.350 0.000 0.000 0.278 215 E C -1.880 174.740 176.600 0.034 0.000 0.910 215 E CA -0.651 55.777 56.400 0.046 0.000 0.757 215 E CB 1.841 31.598 29.700 0.096 0.000 1.218 215 E HN 0.330 nan 8.360 nan 0.000 0.435 216 F N 1.499 121.581 119.950 0.220 0.000 2.412 216 F HA 0.403 4.931 4.527 0.001 0.000 0.348 216 F C 1.483 177.294 175.800 0.019 0.000 1.102 216 F CA -0.368 57.753 58.000 0.202 0.000 1.196 216 F CB 1.245 40.348 39.000 0.173 0.000 1.144 216 F HN 0.496 nan 8.300 nan 0.000 0.541 217 R N 0.144 120.606 120.500 -0.063 0.000 2.469 217 R HA 0.177 4.517 4.340 0.000 0.000 0.250 217 R C -0.543 175.384 176.300 -0.622 0.000 0.909 217 R CA -0.012 55.940 56.100 -0.247 0.000 1.050 217 R CB 0.584 30.812 30.300 -0.120 0.000 1.256 217 R HN 0.561 nan 8.270 nan 0.000 0.550 218 D N -1.191 118.798 120.400 -0.684 0.000 2.692 218 D HA 0.026 4.666 4.640 0.000 0.000 0.303 218 D C -1.425 174.806 176.300 -0.115 0.000 1.278 218 D CA -0.810 52.928 54.000 -0.436 0.000 0.852 218 D CB 0.997 41.710 40.800 -0.145 0.000 1.375 218 D HN -0.031 nan 8.370 nan 0.000 0.453 219 H N -0.178 118.921 119.070 0.048 0.000 3.167 219 H HA 0.315 4.872 4.556 0.000 0.000 0.306 219 H C -0.784 174.610 175.328 0.110 0.000 0.965 219 H CA 0.882 57.007 56.048 0.128 0.000 1.408 219 H CB 0.265 30.104 29.762 0.128 0.000 1.406 219 H HN -0.070 nan 8.280 nan 0.000 0.576 220 V N 6.251 125.911 119.914 -0.422 0.000 2.445 220 V HA 0.453 4.574 4.120 0.000 0.000 0.283 220 V C 0.616 176.345 176.094 -0.610 0.000 1.014 220 V CA 0.162 62.366 62.300 -0.161 0.000 0.852 220 V CB 1.200 33.224 31.823 0.336 0.000 1.021 220 V HN 1.042 nan 8.190 nan 0.000 0.435 221 G N 1.983 110.358 108.800 -0.709 0.000 3.262 221 G HA2 0.520 4.480 3.960 0.000 0.000 0.229 221 G HA3 0.520 4.480 3.960 0.000 0.000 0.229 221 G C 0.994 175.545 174.900 -0.582 0.000 1.280 221 G CA 0.222 44.949 45.100 -0.622 0.000 0.951 221 G HN 0.819 nan 8.290 nan 0.000 0.589 222 V N -0.351 119.167 119.914 -0.660 0.000 3.186 222 V HA -0.066 4.054 4.120 0.000 0.000 0.270 222 V C 2.196 177.761 176.094 -0.881 0.000 1.149 222 V CA 2.340 64.043 62.300 -0.996 0.000 1.160 222 V CB -0.732 30.323 31.823 -1.280 0.000 0.758 222 V HN 0.734 nan 8.190 nan 0.000 0.516 223 E N 2.672 122.485 120.200 -0.645 0.000 2.333 223 E HA -0.238 4.112 4.350 0.000 0.000 0.198 223 E C 1.995 178.182 176.600 -0.688 0.000 1.007 223 E CA 2.047 58.025 56.400 -0.703 0.000 0.845 223 E CB -0.623 28.332 29.700 -1.243 0.000 0.766 223 E HN 0.885 nan 8.360 nan 0.000 0.507 224 I N -1.493 118.623 120.570 -0.758 0.000 3.226 224 I HA 0.137 4.308 4.170 0.000 0.000 0.277 224 I C 0.889 176.505 176.117 -0.836 0.000 1.243 224 I CA -0.264 60.487 61.300 -0.915 0.000 1.459 224 I CB -0.100 37.242 38.000 -1.097 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.347 123.110 121.223 -0.767 0.000 2.455 225 L HA 0.316 4.656 4.340 0.000 0.000 0.272 225 L C 0.295 176.985 176.870 -0.299 0.000 1.174 225 L CA 0.588 54.993 54.840 -0.725 0.000 0.869 225 L CB 0.494 41.748 42.059 -1.341 0.000 1.130 225 L HN 0.296 nan 8.230 nan 0.000 0.474 226 T N 2.155 116.705 114.554 -0.007 0.000 2.722 226 T HA 0.239 4.590 4.350 0.000 0.000 0.314 226 T C -2.354 172.582 174.700 0.393 0.000 1.675 226 T CA -0.724 61.512 62.100 0.227 0.000 1.003 226 T CB 1.481 70.436 68.868 0.145 0.000 1.602 226 T HN 0.180 nan 8.240 nan 0.000 0.496 227 P HA 0.123 nan 4.420 nan 0.000 0.216 227 P C -0.287 177.136 177.300 0.206 0.000 1.153 227 P CA 0.796 64.042 63.100 0.243 0.000 0.858 227 P CB 0.164 31.964 31.700 0.166 0.000 0.789 228 L N -1.357 119.989 121.223 0.204 0.000 2.562 228 L HA 0.492 4.832 4.340 0.000 0.000 0.266 228 L C -1.526 175.455 176.870 0.185 0.000 0.949 228 L CA -1.173 53.747 54.840 0.133 0.000 0.879 228 L CB 0.956 43.074 42.059 0.097 0.000 1.278 228 L HN -0.145 nan 8.230 nan 0.000 0.404 229 F N 2.416 122.394 119.950 0.047 0.000 2.599 229 F HA 1.029 5.556 4.527 0.000 0.000 0.311 229 F C -0.069 175.713 175.800 -0.030 0.000 1.076 229 F CA -0.523 57.469 58.000 -0.013 0.000 0.937 229 F CB 1.663 40.609 39.000 -0.090 0.000 1.282 229 F HN 0.626 nan 8.300 nan 0.000 0.460 230 G N 0.246 109.130 108.800 0.141 0.000 2.630 230 G HA2 0.619 4.580 3.960 0.000 0.000 0.296 230 G HA3 0.619 4.580 3.960 0.000 0.000 0.296 230 G C -1.795 173.254 174.900 0.249 0.000 1.285 230 G CA -1.107 44.013 45.100 0.033 0.000 0.958 230 G HN 0.768 nan 8.290 nan 0.000 0.479 231 T N 1.004 115.725 114.554 0.277 0.000 2.841 231 T HA 0.423 4.773 4.350 0.000 0.000 0.283 231 T C 0.159 174.978 174.700 0.199 0.000 1.000 231 T CA -0.351 61.828 62.100 0.131 0.000 0.977 231 T CB 1.342 70.225 68.868 0.026 0.000 0.979 231 T HN 0.343 nan 8.240 nan 0.000 0.446 232 L N 3.283 124.538 121.223 0.053 0.000 2.477 232 L HA 0.190 4.530 4.340 0.000 0.000 0.272 232 L C 0.900 177.904 176.870 0.223 0.000 1.157 232 L CA -0.418 54.462 54.840 0.066 0.000 0.889 232 L CB -0.083 41.962 42.059 -0.024 0.000 1.158 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.272 125.466 119.070 0.207 0.000 2.964 233 H HA 0.012 4.569 4.556 0.000 0.000 0.328 233 H C -1.346 174.190 175.328 0.347 0.000 1.030 233 H CA -1.001 55.226 56.048 0.299 0.000 1.445 233 H CB 1.081 31.132 29.762 0.482 0.000 1.449 233 H HN 0.370 nan 8.280 nan 0.000 0.581 234 P HA -0.131 nan 4.420 nan 0.000 0.222 234 P C 0.736 178.219 177.300 0.306 0.000 1.147 234 P CA 1.071 64.382 63.100 0.351 0.000 0.790 234 P CB 0.421 32.044 31.700 -0.129 0.000 0.780 235 S N -1.562 114.326 115.700 0.312 0.000 2.528 235 S HA 0.152 4.622 4.470 0.000 0.000 0.219 235 S C 0.797 174.981 174.600 -0.694 0.000 0.985 235 S CA 0.400 58.412 58.200 -0.313 0.000 0.914 235 S CB -0.452 62.373 63.200 -0.625 0.000 0.776 235 S HN 0.163 nan 8.310 nan 0.000 0.526 236 F N -0.474 119.506 119.950 0.051 0.000 2.781 236 F HA 0.261 4.788 4.527 0.000 0.000 0.322 236 F C 1.227 177.125 175.800 0.164 0.000 1.108 236 F CA -1.217 56.792 58.000 0.014 0.000 1.179 236 F CB -0.452 38.475 39.000 -0.121 0.000 1.072 236 F HN 0.218 nan 8.300 nan 0.000 0.545 237 Y N -0.512 120.003 120.300 0.358 0.000 2.403 237 Y HA 0.120 4.671 4.550 0.000 0.000 0.291 237 Y C 1.772 177.885 175.900 0.355 0.000 1.143 237 Y CA 1.199 59.512 58.100 0.354 0.000 1.257 237 Y CB -1.042 37.614 38.460 0.327 0.000 0.984 237 Y HN 0.015 nan 8.280 nan 0.000 0.550 238 G N -0.156 108.535 108.800 -0.181 0.000 3.277 238 G HA2 0.210 4.170 3.960 0.000 0.000 0.243 238 G HA3 0.210 4.170 3.960 0.000 0.000 0.243 238 G C -0.178 174.743 174.900 0.034 0.000 1.107 238 G CA -0.146 44.928 45.100 -0.044 0.000 0.771 238 G HN 0.269 nan 8.290 nan 0.000 0.544 239 S N 0.477 116.260 115.700 0.138 0.000 2.632 239 S HA 0.518 4.988 4.470 0.000 0.000 0.271 239 S C 0.604 175.170 174.600 -0.058 0.000 1.260 239 S CA -0.534 57.725 58.200 0.098 0.000 1.010 239 S CB 1.496 64.848 63.200 0.253 0.000 0.965 239 S HN 0.472 nan 8.310 nan 0.000 0.534 240 S N 1.279 116.852 115.700 -0.212 0.000 2.601 240 S HA 0.207 4.677 4.470 0.000 0.000 0.271 240 S C 1.253 175.352 174.600 -0.835 0.000 1.305 240 S CA -0.847 57.140 58.200 -0.355 0.000 1.022 240 S CB 0.573 63.646 63.200 -0.212 0.000 0.940 240 S HN 0.804 nan 8.310 nan 0.000 0.525 241 R N 1.001 120.952 120.500 -0.915 0.000 2.139 241 R HA -0.162 4.179 4.340 0.000 0.000 0.243 241 R C 1.117 177.006 176.300 -0.686 0.000 1.145 241 R CA 1.788 57.175 56.100 -1.189 0.000 0.976 241 R CB -0.736 29.314 30.300 -0.417 0.000 0.866 241 R HN 0.643 nan 8.270 nan 0.000 0.449 242 E N 1.214 121.180 120.200 -0.390 0.000 2.204 242 E HA -0.078 4.273 4.350 0.000 0.000 0.195 242 E C 1.874 178.359 176.600 -0.192 0.000 0.990 242 E CA 1.483 57.758 56.400 -0.209 0.000 0.821 242 E CB -0.081 29.540 29.700 -0.132 0.000 0.750 242 E HN 0.569 nan 8.360 nan 0.000 0.477 243 A N 0.079 122.745 122.820 -0.256 0.000 2.178 243 A HA 0.110 4.430 4.320 0.000 0.000 0.211 243 A C 0.481 178.017 177.584 -0.081 0.000 1.157 243 A CA -0.301 51.667 52.037 -0.116 0.000 0.780 243 A CB -0.298 18.671 19.000 -0.053 0.000 0.828 243 A HN 0.163 nan 8.150 nan 0.000 0.476 244 F N 1.268 120.983 119.950 -0.392 0.000 2.607 244 F HA 0.033 4.561 4.527 0.001 0.000 0.374 244 F C 1.513 176.850 175.800 -0.772 0.000 1.104 244 F CA 0.408 57.903 58.000 -0.843 0.000 1.296 244 F CB 0.741 39.052 39.000 -1.148 0.000 1.085 244 F HN 0.171 nan 8.300 nan 0.000 0.584 245 T N 1.091 115.104 114.554 -0.901 0.000 3.467 245 T HA 0.200 4.551 4.350 0.000 0.000 0.232 245 T C -0.148 174.594 174.700 0.071 0.000 0.876 245 T CA -0.366 61.525 62.100 -0.349 0.000 0.939 245 T CB -1.129 67.572 68.868 -0.280 0.000 1.165 245 T HN 0.356 nan 8.240 nan 0.000 0.615 246 Y N 0.807 121.181 120.300 0.122 0.000 2.335 246 Y HA 0.271 4.822 4.550 0.000 0.000 0.348 246 Y C 1.141 177.122 175.900 0.134 0.000 1.280 246 Y CA -1.348 56.872 58.100 0.200 0.000 1.504 246 Y CB 0.495 39.038 38.460 0.139 0.000 1.366 246 Y HN 0.245 nan 8.280 nan 0.000 0.621 247 E N 1.251 121.609 120.200 0.264 0.000 2.324 247 E HA 0.056 4.406 4.350 0.000 0.000 0.271 247 E C -0.075 176.647 176.600 0.204 0.000 1.028 247 E CA -0.153 56.336 56.400 0.148 0.000 0.890 247 E CB 0.575 30.300 29.700 0.041 0.000 1.004 247 E HN 0.381 nan 8.360 nan 0.000 0.431 248 R N 3.728 124.351 120.500 0.205 0.000 2.362 248 R HA 0.196 4.537 4.340 0.000 0.000 0.227 248 R C -0.042 176.446 176.300 0.314 0.000 0.905 248 R CA -0.006 56.269 56.100 0.292 0.000 1.067 248 R CB 0.038 30.449 30.300 0.186 0.000 1.078 248 R HN 0.401 nan 8.270 nan 0.000 0.516 249 R N 1.435 122.029 120.500 0.156 0.000 2.234 249 R HA 0.167 4.507 4.340 0.000 0.000 0.324 249 R C -1.729 174.426 176.300 -0.241 0.000 1.054 249 R CA -1.644 54.433 56.100 -0.038 0.000 0.912 249 R CB 0.814 31.090 30.300 -0.040 0.000 1.030 249 R HN -0.181 nan 8.270 nan 0.000 0.455 250 P HA -0.144 nan 4.420 nan 0.000 0.223 250 P C 0.442 177.519 177.300 -0.372 0.000 1.144 250 P CA 0.987 63.495 63.100 -0.987 0.000 0.783 250 P CB 0.365 31.569 31.700 -0.827 0.000 0.771 251 Q N -1.230 118.438 119.800 -0.219 0.000 2.488 251 Q HA 0.036 4.377 4.340 0.000 0.000 0.211 251 Q C 0.828 176.792 176.000 -0.060 0.000 0.967 251 Q CA 0.509 56.243 55.803 -0.114 0.000 0.926 251 Q CB -0.344 28.343 28.738 -0.086 0.000 0.992 251 Q HN 0.098 nan 8.270 nan 0.000 0.506 252 S N -0.519 115.156 115.700 -0.043 0.000 2.525 252 S HA 0.133 4.604 4.470 0.000 0.000 0.290 252 S C 0.714 175.339 174.600 0.041 0.000 1.152 252 S CA -0.697 57.507 58.200 0.006 0.000 1.072 252 S CB 0.941 64.139 63.200 -0.003 0.000 1.027 252 S HN 0.046 nan 8.310 nan 0.000 0.500 253 Q N 2.630 122.462 119.800 0.054 0.000 2.364 253 Q HA 0.035 4.375 4.340 0.000 0.000 0.207 253 Q C 1.651 177.668 176.000 0.030 0.000 0.970 253 Q CA 1.188 57.034 55.803 0.071 0.000 0.888 253 Q CB -0.472 28.336 28.738 0.116 0.000 0.951 253 Q HN 0.772 nan 8.270 nan 0.000 0.469 254 A N -0.325 122.441 122.820 -0.090 0.000 2.307 254 A HA 0.000 4.321 4.320 0.000 0.000 0.218 254 A C 0.280 177.819 177.584 -0.076 0.000 1.228 254 A CA -0.517 51.393 52.037 -0.211 0.000 0.857 254 A CB -0.404 18.242 19.000 -0.589 0.000 0.897 254 A HN 0.267 nan 8.150 nan 0.000 0.495 255 Y N 0.944 121.180 120.300 -0.106 0.000 2.810 255 Y HA 0.289 4.839 4.550 0.000 0.000 0.332 255 Y C -0.360 175.492 175.900 -0.079 0.000 1.243 255 Y CA 0.003 58.063 58.100 -0.067 0.000 1.537 255 Y CB -0.058 38.376 38.460 -0.044 0.000 1.265 255 Y HN 0.226 nan 8.280 nan 0.000 0.572 256 I N 9.567 129.746 120.570 -0.652 0.000 2.534 256 I HA 0.269 4.439 4.170 0.000 0.000 0.286 256 I C -2.362 173.392 176.117 -0.605 0.000 1.094 256 I CA -2.162 58.742 61.300 -0.660 0.000 1.055 256 I CB 2.142 39.814 38.000 -0.547 0.000 1.225 256 I HN 0.499 nan 8.210 nan 0.000 0.435 257 P HA 0.105 nan 4.420 nan 0.000 0.272 257 P C 0.084 177.354 177.300 -0.049 0.000 1.240 257 P CA -0.372 62.567 63.100 -0.270 0.000 0.791 257 P CB 1.141 32.740 31.700 -0.167 0.000 0.978 258 K N 0.943 121.353 120.400 0.016 0.000 2.211 258 K HA -0.130 4.190 4.320 0.000 0.000 0.204 258 K C 1.032 177.633 176.600 0.003 0.000 1.047 258 K CA 1.549 57.849 56.287 0.022 0.000 0.935 258 K CB -0.759 31.749 32.500 0.014 0.000 0.728 258 K HN 0.605 nan 8.250 nan 0.000 0.452 259 D N -0.051 120.347 120.400 -0.004 0.000 2.325 259 D HA 0.020 4.660 4.640 0.000 0.000 0.225 259 D C 0.010 176.306 176.300 -0.006 0.000 1.096 259 D CA 0.006 54.001 54.000 -0.009 0.000 0.844 259 D CB 0.043 40.839 40.800 -0.008 0.000 0.925 259 D HN 0.109 nan 8.370 nan 0.000 0.513 260 E N -0.539 119.665 120.200 0.006 0.000 2.320 260 E HA 0.639 4.989 4.350 0.000 0.000 0.264 260 E C -0.386 176.287 176.600 0.121 0.000 0.923 260 E CA -1.193 55.212 56.400 0.008 0.000 0.796 260 E CB 2.216 31.872 29.700 -0.072 0.000 1.262 260 E HN 0.180 nan 8.360 nan 0.000 0.428 261 G N 1.498 110.367 108.800 0.115 0.000 2.841 261 G HA2 -0.098 3.862 3.960 0.000 0.000 0.684 261 G HA3 -0.098 3.862 3.960 0.000 0.000 0.684 261 G C -0.557 174.474 174.900 0.218 0.000 1.273 261 G CA -0.642 44.634 45.100 0.293 0.000 0.811 261 G HN 0.524 nan 8.290 nan 0.000 0.631 262 D N 0.237 120.731 120.400 0.157 0.000 2.468 262 D HA 0.282 4.922 4.640 0.000 0.000 0.243 262 D C 0.759 176.805 176.300 -0.423 0.000 0.994 262 D CA 1.335 55.212 54.000 -0.206 0.000 0.932 262 D CB 0.308 41.022 40.800 -0.143 0.000 1.078 262 D HN 0.357 nan 8.370 nan 0.000 0.473 263 F N -1.315 118.767 119.950 0.220 0.000 2.664 263 F HA 0.345 4.873 4.527 0.000 0.000 0.317 263 F C -0.943 174.491 175.800 -0.611 0.000 1.108 263 F CA -1.365 56.555 58.000 -0.134 0.000 0.957 263 F CB 1.480 40.238 39.000 -0.403 0.000 1.365 263 F HN -0.293 nan 8.300 nan 0.000 0.475 264 Y N 1.780 121.535 120.300 -0.909 0.000 2.417 264 Y HA 0.491 5.041 4.550 0.001 0.000 0.336 264 Y C -1.289 174.406 175.900 -0.341 0.000 0.961 264 Y CA -1.234 56.362 58.100 -0.840 0.000 1.215 264 Y CB 0.162 37.797 38.460 -1.375 0.000 1.120 264 Y HN 0.373 nan 8.280 nan 0.000 0.499 265 Y N 5.718 125.816 120.300 -0.336 0.000 2.299 265 Y HA 0.315 4.866 4.550 0.001 0.000 0.326 265 Y C 0.389 176.166 175.900 -0.205 0.000 1.164 265 Y CA -0.711 57.306 58.100 -0.139 0.000 1.234 265 Y CB 1.003 39.427 38.460 -0.060 0.000 1.219 265 Y HN 0.560 nan 8.280 nan 0.000 0.497 266 M N 1.860 121.568 119.600 0.180 0.000 2.233 266 M HA 0.355 4.835 4.480 0.000 0.000 0.355 266 M C 1.137 177.538 176.300 0.167 0.000 1.191 266 M CA 0.059 55.452 55.300 0.156 0.000 1.101 266 M CB 1.050 33.671 32.600 0.034 0.000 1.592 266 M HN 0.954 nan 8.290 nan 0.000 0.461 267 G N 2.344 111.226 108.800 0.137 0.000 2.679 267 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 267 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 267 G C 0.936 176.010 174.900 0.290 0.000 1.137 267 G CA 0.681 45.888 45.100 0.178 0.000 0.787 267 G HN 0.860 nan 8.290 nan 0.000 0.534 268 A N -0.453 122.503 122.820 0.226 0.000 2.235 268 A HA 0.507 4.827 4.320 0.000 0.000 0.208 268 A C 0.316 178.100 177.584 0.332 0.000 1.172 268 A CA -0.010 52.150 52.037 0.204 0.000 0.786 268 A CB -0.180 18.878 19.000 0.097 0.000 0.804 268 A HN 0.426 nan 8.150 nan 0.000 0.479 269 F N 0.413 120.505 119.950 0.236 0.000 3.287 269 F HA 0.459 4.987 4.527 0.000 0.000 0.379 269 F C -1.330 174.629 175.800 0.264 0.000 1.268 269 F CA -1.527 56.607 58.000 0.224 0.000 1.220 269 F CB 0.812 39.996 39.000 0.308 0.000 1.687 269 F HN 0.185 nan 8.300 nan 0.000 0.648 270 F N 3.044 123.212 119.950 0.363 0.000 2.685 270 F HA 1.033 5.560 4.527 0.000 0.000 0.315 270 F C -0.431 175.029 175.800 -0.567 0.000 1.126 270 F CA -0.626 57.251 58.000 -0.205 0.000 0.950 270 F CB 1.619 40.486 39.000 -0.222 0.000 1.360 270 F HN 0.518 nan 8.300 nan 0.000 0.469 271 G N -0.877 107.221 108.800 -1.170 0.000 2.335 271 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 271 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 271 G C -0.797 173.717 174.900 -0.643 0.000 1.261 271 G CA 0.090 44.675 45.100 -0.859 0.000 0.871 271 G HN 2.202 nan 8.290 nan 0.000 0.491 272 G N -1.296 107.473 108.800 -0.052 0.000 2.356 272 G HA2 0.584 4.544 3.960 0.000 0.000 0.266 272 G HA3 0.584 4.544 3.960 0.000 0.000 0.266 272 G C 0.153 175.227 174.900 0.290 0.000 1.312 272 G CA 0.750 45.984 45.100 0.224 0.000 0.922 272 G HN 2.218 nan 8.290 nan 0.000 0.480 273 S N -0.593 115.224 115.700 0.195 0.000 2.584 273 S HA 0.382 4.852 4.470 0.000 0.000 0.270 273 S C 1.646 176.215 174.600 -0.051 0.000 1.346 273 S CA 0.303 58.471 58.200 -0.055 0.000 1.018 273 S CB 1.453 64.594 63.200 -0.098 0.000 0.899 273 S HN 1.446 nan 8.310 nan 0.000 0.542 274 V N 1.981 121.833 119.914 -0.103 0.000 2.287 274 V HA -0.242 3.878 4.120 0.000 0.000 0.248 274 V C 2.934 179.005 176.094 -0.038 0.000 1.053 274 V CA 2.440 64.697 62.300 -0.072 0.000 1.027 274 V CB -1.341 30.456 31.823 -0.043 0.000 0.646 274 V HN 1.029 nan 8.190 nan 0.000 0.447 275 Q N -0.336 119.444 119.800 -0.033 0.000 2.030 275 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 275 Q C 2.290 178.281 176.000 -0.013 0.000 0.986 275 Q CA 1.985 57.778 55.803 -0.016 0.000 0.843 275 Q CB -0.102 28.628 28.738 -0.012 0.000 0.904 275 Q HN 0.598 nan 8.270 nan 0.000 0.420 276 E N -0.266 119.931 120.200 -0.005 0.000 2.150 276 E HA -0.116 4.234 4.350 0.000 0.000 0.193 276 E C 2.120 178.697 176.600 -0.038 0.000 0.985 276 E CA 0.935 57.338 56.400 0.004 0.000 0.814 276 E CB -0.069 29.655 29.700 0.041 0.000 0.752 276 E HN 0.267 nan 8.360 nan 0.000 0.466 277 V N 1.515 121.404 119.914 -0.040 0.000 2.453 277 V HA -0.226 3.895 4.120 0.000 0.000 0.247 277 V C 2.325 178.374 176.094 -0.075 0.000 1.048 277 V CA 1.521 63.791 62.300 -0.051 0.000 1.049 277 V CB -0.411 31.381 31.823 -0.052 0.000 0.672 277 V HN 0.252 nan 8.190 nan 0.000 0.457 278 Q N -0.431 119.336 119.800 -0.055 0.000 2.172 278 Q HA -0.136 4.205 4.340 0.000 0.000 0.200 278 Q C 2.461 178.406 176.000 -0.091 0.000 0.964 278 Q CA 1.121 56.895 55.803 -0.048 0.000 0.855 278 Q CB -0.164 28.570 28.738 -0.007 0.000 0.918 278 Q HN 0.577 nan 8.270 nan 0.000 0.444 279 R N 0.577 121.020 120.500 -0.094 0.000 2.081 279 R HA -0.093 4.248 4.340 0.000 0.000 0.235 279 R C 2.377 178.507 176.300 -0.284 0.000 1.131 279 R CA 0.966 57.002 56.100 -0.107 0.000 0.960 279 R CB -0.329 29.953 30.300 -0.031 0.000 0.856 279 R HN 0.245 nan 8.270 nan 0.000 0.436 280 L N 0.891 121.829 121.223 -0.474 0.000 2.027 280 L HA -0.168 4.172 4.340 0.000 0.000 0.206 280 L C 2.358 178.839 176.870 -0.648 0.000 1.074 280 L CA 2.027 56.242 54.840 -1.043 0.000 0.745 280 L CB -0.518 41.001 42.059 -0.901 0.000 0.898 280 L HN 0.317 nan 8.230 nan 0.000 0.433 281 T N -2.684 111.661 114.554 -0.349 0.000 2.821 281 T HA -0.259 4.092 4.350 0.000 0.000 0.267 281 T C 1.965 176.570 174.700 -0.159 0.000 1.046 281 T CA 1.331 63.297 62.100 -0.223 0.000 1.139 281 T CB -0.455 68.343 68.868 -0.116 0.000 0.871 281 T HN 0.393 nan 8.240 nan 0.000 0.454 282 R N 1.420 121.838 120.500 -0.138 0.000 2.075 282 R HA 0.123 4.463 4.340 0.000 0.000 0.232 282 R C 2.718 178.989 176.300 -0.048 0.000 1.126 282 R CA 1.265 57.332 56.100 -0.055 0.000 0.963 282 R CB -0.766 29.508 30.300 -0.043 0.000 0.858 282 R HN 0.451 nan 8.270 nan 0.000 0.435 283 A N 0.376 123.123 122.820 -0.121 0.000 1.877 283 A HA -0.175 4.145 4.320 0.000 0.000 0.216 283 A C 2.447 179.990 177.584 -0.069 0.000 1.186 283 A CA 1.592 53.591 52.037 -0.063 0.000 0.620 283 A CB -0.958 18.032 19.000 -0.017 0.000 0.822 283 A HN 0.596 nan 8.150 nan 0.000 0.443 284 C N -1.806 117.397 119.300 -0.160 0.000 2.440 284 C HA -0.040 4.420 4.460 0.000 0.000 0.278 284 C C 2.629 177.513 174.990 -0.177 0.000 1.295 284 C CA 1.199 60.124 59.018 -0.155 0.000 1.738 284 C CB -1.490 26.123 27.740 -0.211 0.000 1.987 284 C HN 0.831 nan 8.230 nan 0.000 0.492 285 H N 1.038 119.988 119.070 -0.201 0.000 2.353 285 H HA -0.123 4.433 4.556 0.000 0.000 0.300 285 H C 2.224 177.468 175.328 -0.140 0.000 1.090 285 H CA 1.883 57.827 56.048 -0.174 0.000 1.327 285 H CB -0.259 29.424 29.762 -0.132 0.000 1.383 285 H HN 0.528 nan 8.280 nan 0.000 0.508 286 Q N -0.492 119.207 119.800 -0.167 0.000 2.119 286 Q HA -0.061 4.280 4.340 0.000 0.000 0.201 286 Q C 2.524 178.432 176.000 -0.154 0.000 0.972 286 Q CA 1.093 56.788 55.803 -0.181 0.000 0.847 286 Q CB -0.078 28.622 28.738 -0.063 0.000 0.903 286 Q HN 0.598 nan 8.270 nan 0.000 0.433 287 A N 0.753 123.508 122.820 -0.108 0.000 1.930 287 A HA -0.153 4.167 4.320 0.000 0.000 0.217 287 A C 2.033 179.558 177.584 -0.099 0.000 1.175 287 A CA 1.208 53.227 52.037 -0.030 0.000 0.627 287 A CB -0.411 18.663 19.000 0.123 0.000 0.815 287 A HN 0.276 nan 8.150 nan 0.000 0.443 288 M N -1.215 118.189 119.600 -0.327 0.000 2.175 288 M HA -0.085 4.396 4.480 0.000 0.000 0.264 288 M C 2.300 178.487 176.300 -0.189 0.000 1.063 288 M CA 1.428 56.527 55.300 -0.335 0.000 1.119 288 M CB -0.432 31.917 32.600 -0.419 0.000 1.377 288 M HN 0.402 nan 8.290 nan 0.000 0.415 289 M N -0.551 118.900 119.600 -0.248 0.000 2.175 289 M HA -0.150 4.330 4.480 0.000 0.000 0.264 289 M C 2.144 178.378 176.300 -0.110 0.000 1.063 289 M CA 1.145 56.324 55.300 -0.203 0.000 1.119 289 M CB -0.446 31.985 32.600 -0.281 0.000 1.377 289 M HN 0.108 nan 8.290 nan 0.000 0.415 290 V N 0.357 120.220 119.914 -0.086 0.000 2.295 290 V HA -0.264 3.856 4.120 0.000 0.000 0.246 290 V C 1.700 177.782 176.094 -0.019 0.000 1.049 290 V CA 1.940 64.216 62.300 -0.041 0.000 1.024 290 V CB -0.718 31.093 31.823 -0.020 0.000 0.648 290 V HN 0.366 nan 8.190 nan 0.000 0.447 291 D N -0.496 119.906 120.400 0.002 0.000 2.117 291 D HA -0.206 4.435 4.640 0.000 0.000 0.197 291 D C 2.218 178.518 176.300 0.000 0.000 0.987 291 D CA 1.489 55.504 54.000 0.024 0.000 0.829 291 D CB -0.225 40.629 40.800 0.089 0.000 0.961 291 D HN 0.526 nan 8.370 nan 0.000 0.460 292 Q N -0.002 119.787 119.800 -0.017 0.000 2.084 292 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 292 Q C 1.951 177.938 176.000 -0.022 0.000 0.978 292 Q CA 1.611 57.401 55.803 -0.021 0.000 0.844 292 Q CB -0.083 28.633 28.738 -0.036 0.000 0.898 292 Q HN 0.233 nan 8.270 nan 0.000 0.426 293 A N 0.834 123.638 122.820 -0.028 0.000 1.969 293 A HA -0.119 4.201 4.320 0.000 0.000 0.218 293 A C 1.454 179.027 177.584 -0.019 0.000 1.169 293 A CA 1.320 53.343 52.037 -0.024 0.000 0.635 293 A CB -0.247 18.735 19.000 -0.028 0.000 0.810 293 A HN 0.425 nan 8.150 nan 0.000 0.445 294 N N -0.309 118.381 118.700 -0.017 0.000 2.314 294 N HA 0.163 4.903 4.740 0.000 0.000 0.200 294 N C 0.883 176.383 175.510 -0.017 0.000 1.135 294 N CA 0.831 53.871 53.050 -0.017 0.000 0.835 294 N CB 0.238 38.715 38.487 -0.017 0.000 0.989 294 N HN 0.563 nan 8.380 nan 0.000 0.478 295 G N 1.591 110.382 108.800 -0.015 0.000 2.295 295 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 295 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 295 G C -0.132 174.759 174.900 -0.015 0.000 1.055 295 G CA 0.352 45.444 45.100 -0.014 0.000 0.922 295 G HN 0.449 nan 8.290 nan 0.000 0.503 296 I N -1.319 119.244 120.570 -0.011 0.000 2.802 296 I HA 0.716 4.887 4.170 0.000 0.000 0.298 296 I C -1.291 174.825 176.117 -0.003 0.000 1.176 296 I CA -1.343 59.948 61.300 -0.015 0.000 1.025 296 I CB 2.163 40.151 38.000 -0.019 0.000 1.243 296 I HN 0.068 nan 8.210 nan 0.000 0.424 297 E N 5.615 125.802 120.200 -0.021 0.000 2.218 297 E HA 0.642 4.992 4.350 0.000 0.000 0.263 297 E C -0.800 175.745 176.600 -0.092 0.000 0.879 297 E CA -0.547 55.841 56.400 -0.021 0.000 0.762 297 E CB 1.890 31.579 29.700 -0.017 0.000 1.166 297 E HN 0.700 nan 8.360 nan 0.000 0.415 298 A N 3.866 126.654 122.820 -0.054 0.000 2.565 298 A HA 0.018 4.339 4.320 0.000 0.000 0.237 298 A C 1.506 178.904 177.584 -0.309 0.000 1.053 298 A CA 0.494 52.454 52.037 -0.130 0.000 0.755 298 A CB 0.383 19.317 19.000 -0.111 0.000 0.980 298 A HN 0.871 nan 8.150 nan 0.000 0.506 299 V N 2.329 122.084 119.914 -0.264 0.000 2.317 299 V HA -0.228 3.892 4.120 0.000 0.000 0.251 299 V C 1.125 176.767 176.094 -0.754 0.000 1.065 299 V CA 2.341 64.370 62.300 -0.451 0.000 1.049 299 V CB -0.371 31.281 31.823 -0.285 0.000 0.651 299 V HN 0.882 nan 8.190 nan 0.000 0.450 300 W N -0.996 120.229 121.300 -0.126 0.000 2.357 300 W HA 0.441 5.101 4.660 0.000 0.000 0.386 300 W C 1.136 177.738 176.519 0.138 0.000 0.889 300 W CA -0.020 57.350 57.345 0.042 0.000 2.425 300 W CB -0.076 29.489 29.460 0.175 0.000 1.244 300 W HN 0.551 nan 8.180 nan 0.000 0.646 301 H N -1.209 117.980 119.070 0.197 0.000 1.452 301 H HA -0.358 4.198 4.556 0.000 0.000 0.090 301 H C 1.481 176.977 175.328 0.280 0.000 0.985 301 H CA 1.640 57.806 56.048 0.198 0.000 1.901 301 H CB -1.092 28.745 29.762 0.125 0.000 2.257 301 H HN 0.036 nan 8.280 nan 0.000 0.961 302 D N 0.586 121.190 120.400 0.341 0.000 2.149 302 D HA -0.186 4.455 4.640 0.000 0.000 0.194 302 D C 2.035 178.432 176.300 0.163 0.000 1.001 302 D CA 1.732 55.842 54.000 0.183 0.000 0.849 302 D CB -0.444 40.388 40.800 0.055 0.000 0.939 302 D HN 0.610 nan 8.370 nan 0.000 0.449 303 E N 0.672 120.990 120.200 0.197 0.000 2.110 303 E HA -0.144 4.206 4.350 0.000 0.000 0.193 303 E C 2.003 178.666 176.600 0.106 0.000 0.988 303 E CA 1.034 57.513 56.400 0.132 0.000 0.804 303 E CB 0.173 29.997 29.700 0.206 0.000 0.745 303 E HN 0.003 nan 8.360 nan 0.000 0.458 304 S N -0.367 115.444 115.700 0.185 0.000 2.368 304 S HA -0.154 4.316 4.470 0.000 0.000 0.225 304 S C 1.592 176.152 174.600 -0.068 0.000 1.030 304 S CA 1.400 59.650 58.200 0.084 0.000 0.999 304 S CB -0.364 62.851 63.200 0.025 0.000 0.844 304 S HN 0.464 nan 8.310 nan 0.000 0.459 305 H N 0.597 119.677 119.070 0.016 0.000 2.395 305 H HA 0.087 4.643 4.556 0.000 0.000 0.299 305 H C 2.011 177.305 175.328 -0.056 0.000 1.070 305 H CA 1.054 57.090 56.048 -0.020 0.000 1.356 305 H CB -0.290 29.451 29.762 -0.035 0.000 1.401 305 H HN 0.173 nan 8.280 nan 0.000 0.524 306 L N 0.687 121.908 121.223 -0.004 0.000 2.046 306 L HA -0.168 4.172 4.340 0.000 0.000 0.208 306 L C 1.708 178.536 176.870 -0.069 0.000 1.077 306 L CA 1.691 56.446 54.840 -0.141 0.000 0.747 306 L CB -0.562 41.339 42.059 -0.264 0.000 0.896 306 L HN 0.260 nan 8.230 nan 0.000 0.432 307 N N -0.197 118.475 118.700 -0.047 0.000 2.166 307 N HA -0.218 4.522 4.740 0.000 0.000 0.186 307 N C 1.831 177.292 175.510 -0.082 0.000 1.019 307 N CA 1.306 54.350 53.050 -0.009 0.000 0.856 307 N CB -0.041 38.423 38.487 -0.038 0.000 0.993 307 N HN 0.287 nan 8.380 nan 0.000 0.426 308 K N 0.674 121.012 120.400 -0.103 0.000 2.097 308 K HA -0.118 4.202 4.320 0.000 0.000 0.205 308 K C 1.954 178.540 176.600 -0.023 0.000 1.050 308 K CA 0.941 57.158 56.287 -0.117 0.000 0.938 308 K CB -0.654 31.790 32.500 -0.093 0.000 0.718 308 K HN 0.159 nan 8.250 nan 0.000 0.442 309 Y N 0.661 120.915 120.300 -0.076 0.000 2.163 309 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 309 Y C 1.535 177.427 175.900 -0.013 0.000 1.136 309 Y CA 1.760 59.840 58.100 -0.034 0.000 1.147 309 Y CB -0.026 38.343 38.460 -0.151 0.000 0.987 309 Y HN -0.007 nan 8.280 nan 0.000 0.509 310 L N -0.389 120.832 121.223 -0.003 0.000 2.362 310 L HA -0.148 4.192 4.340 0.000 0.000 0.219 310 L C 2.170 178.977 176.870 -0.105 0.000 1.134 310 L CA 0.501 55.265 54.840 -0.126 0.000 0.807 310 L CB -0.461 41.365 42.059 -0.388 0.000 0.927 310 L HN 0.335 nan 8.230 nan 0.000 0.447 311 L N -0.302 120.871 121.223 -0.082 0.000 2.072 311 L HA -0.082 4.258 4.340 0.000 0.000 0.205 311 L C 2.587 179.312 176.870 -0.241 0.000 1.079 311 L CA 1.614 56.378 54.840 -0.126 0.000 0.752 311 L CB -0.385 41.580 42.059 -0.156 0.000 0.906 311 L HN 0.061 nan 8.230 nan 0.000 0.436 312 R N -0.845 119.495 120.500 -0.268 0.000 2.200 312 R HA 0.126 4.466 4.340 0.000 0.000 0.208 312 R C -0.061 175.833 176.300 -0.675 0.000 1.033 312 R CA 0.397 56.245 56.100 -0.419 0.000 1.000 312 R CB -0.691 29.369 30.300 -0.400 0.000 0.906 312 R HN 0.498 nan 8.270 nan 0.000 0.462 313 H N 0.620 119.387 119.070 -0.505 0.000 2.791 313 H HA 0.248 4.804 4.556 0.000 0.000 0.272 313 H C -0.522 174.564 175.328 -0.402 0.000 1.188 313 H CA -0.736 55.021 56.048 -0.486 0.000 1.436 313 H CB 0.819 30.151 29.762 -0.716 0.000 1.467 313 H HN -0.351 nan 8.280 nan 0.000 0.500 314 K N 3.810 123.969 120.400 -0.402 0.000 2.484 314 K HA 0.074 4.394 4.320 0.000 0.000 0.280 314 K C -2.310 174.184 176.600 -0.176 0.000 1.013 314 K CA -1.444 54.490 56.287 -0.588 0.000 1.029 314 K CB 0.157 31.815 32.500 -1.404 0.000 0.902 314 K HN 0.461 nan 8.250 nan 0.000 0.481 315 P HA 0.037 nan 4.420 nan 0.000 0.275 315 P C 0.447 177.980 177.300 0.389 0.000 1.228 315 P CA -0.144 63.078 63.100 0.203 0.000 0.786 315 P CB 0.472 32.282 31.700 0.182 0.000 0.927 316 T N -1.285 113.438 114.554 0.282 0.000 3.113 316 T HA 0.142 4.492 4.350 0.000 0.000 0.256 316 T C 0.558 175.393 174.700 0.225 0.000 1.131 316 T CA 0.543 62.809 62.100 0.277 0.000 1.074 316 T CB -0.020 68.970 68.868 0.204 0.000 0.944 316 T HN 0.375 nan 8.240 nan 0.000 0.516 317 K N 0.186 120.714 120.400 0.214 0.000 2.546 317 K HA 0.625 4.945 4.320 0.000 0.000 0.264 317 K C -1.984 174.685 176.600 0.114 0.000 0.937 317 K CA -0.800 55.543 56.287 0.094 0.000 0.833 317 K CB 3.183 35.663 32.500 -0.033 0.000 1.378 317 K HN -0.102 nan 8.250 nan 0.000 0.432 318 V N 3.449 123.364 119.914 0.003 0.000 2.531 318 V HA 0.422 4.542 4.120 0.000 0.000 0.301 318 V C -0.507 175.440 176.094 -0.246 0.000 1.034 318 V CA -0.935 61.354 62.300 -0.018 0.000 0.865 318 V CB 1.629 33.431 31.823 -0.035 0.000 0.995 318 V HN 0.561 nan 8.190 nan 0.000 0.424 319 L N 3.944 124.978 121.223 -0.315 0.000 2.312 319 L HA 0.512 4.852 4.340 0.000 0.000 0.281 319 L C 0.926 177.529 176.870 -0.445 0.000 1.070 319 L CA -0.141 54.369 54.840 -0.550 0.000 0.805 319 L CB 1.698 43.255 42.059 -0.836 0.000 1.174 319 L HN 0.836 nan 8.230 nan 0.000 0.434 320 S N 2.238 117.592 115.700 -0.576 0.000 2.617 320 S HA 0.252 4.722 4.470 0.000 0.000 0.259 320 S C -1.954 172.412 174.600 -0.390 0.000 1.301 320 S CA -1.072 56.597 58.200 -0.884 0.000 0.984 320 S CB 0.704 62.741 63.200 -1.938 0.000 0.954 320 S HN 0.439 nan 8.310 nan 0.000 0.572 321 P HA 0.005 nan 4.420 nan 0.000 0.231 321 P C 0.720 178.009 177.300 -0.019 0.000 1.158 321 P CA 0.788 63.873 63.100 -0.025 0.000 0.763 321 P CB -0.118 31.623 31.700 0.068 0.000 0.805 322 E N -1.493 118.585 120.200 -0.204 0.000 2.160 322 E HA -0.196 4.154 4.350 0.000 0.000 0.195 322 E C 0.891 177.345 176.600 -0.244 0.000 0.991 322 E CA 1.099 57.325 56.400 -0.291 0.000 0.810 322 E CB -0.481 29.016 29.700 -0.338 0.000 0.742 322 E HN 0.457 nan 8.360 nan 0.000 0.466 323 Y N -0.594 119.695 120.300 -0.018 0.000 2.490 323 Y HA 0.191 4.742 4.550 0.000 0.000 0.281 323 Y C 0.285 176.423 175.900 0.397 0.000 1.174 323 Y CA 0.100 58.291 58.100 0.152 0.000 1.295 323 Y CB 0.652 39.054 38.460 -0.096 0.000 1.062 323 Y HN -0.054 nan 8.280 nan 0.000 0.522 324 L N 0.060 121.508 121.223 0.376 0.000 2.628 324 L HA 0.252 4.592 4.340 0.000 0.000 0.258 324 L C -1.505 175.526 176.870 0.267 0.000 1.027 324 L CA -0.739 54.294 54.840 0.323 0.000 0.910 324 L CB 0.659 42.907 42.059 0.315 0.000 1.157 324 L HN 0.147 nan 8.230 nan 0.000 0.452 325 W N 3.404 124.655 121.300 -0.082 0.000 2.992 325 W HA 0.523 5.183 4.660 0.000 0.000 0.342 325 W C -1.304 175.139 176.519 -0.127 0.000 1.176 325 W CA -0.547 56.737 57.345 -0.101 0.000 1.118 325 W CB 2.352 31.729 29.460 -0.138 0.000 1.457 325 W HN 0.407 nan 8.180 nan 0.000 0.573 326 D N 2.663 122.655 120.400 -0.680 0.000 2.358 326 D HA 0.069 4.709 4.640 0.000 0.000 0.253 326 D C 0.501 176.557 176.300 -0.406 0.000 1.288 326 D CA -0.113 53.637 54.000 -0.416 0.000 0.950 326 D CB 1.640 42.209 40.800 -0.386 0.000 1.197 326 D HN 0.515 nan 8.370 nan 0.000 0.550 327 Q N 2.077 121.867 119.800 -0.017 0.000 2.167 327 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 327 Q C 0.958 177.008 176.000 0.082 0.000 0.970 327 Q CA 1.441 57.346 55.803 0.170 0.000 0.855 327 Q CB 0.470 29.320 28.738 0.185 0.000 0.911 327 Q HN 0.363 nan 8.270 nan 0.000 0.438 328 Q N 0.096 119.904 119.800 0.014 0.000 2.119 328 Q HA -0.115 4.226 4.340 0.000 0.000 0.201 328 Q C 1.782 177.776 176.000 -0.011 0.000 0.972 328 Q CA 1.113 56.925 55.803 0.015 0.000 0.847 328 Q CB -0.088 28.652 28.738 0.002 0.000 0.903 328 Q HN 0.337 nan 8.270 nan 0.000 0.433 329 L N -1.166 120.012 121.223 -0.075 0.000 2.162 329 L HA 0.088 4.428 4.340 0.000 0.000 0.205 329 L C 1.091 177.900 176.870 -0.102 0.000 1.086 329 L CA 1.487 56.267 54.840 -0.100 0.000 0.778 329 L CB 0.235 42.199 42.059 -0.158 0.000 0.928 329 L HN 0.185 nan 8.230 nan 0.000 0.446 330 L N -1.231 119.905 121.223 -0.145 0.000 2.858 330 L HA 0.483 4.824 4.340 0.000 0.000 0.251 330 L C 1.215 178.257 176.870 0.288 0.000 1.149 330 L CA 0.099 54.911 54.840 -0.047 0.000 0.955 330 L CB -0.222 41.562 42.059 -0.458 0.000 1.289 330 L HN 0.370 nan 8.230 nan 0.000 0.542 331 G N 0.757 109.736 108.800 0.299 0.000 2.528 331 G HA2 -0.336 3.625 3.960 0.000 0.000 0.262 331 G HA3 -0.336 3.625 3.960 0.000 0.000 0.262 331 G C -1.034 174.219 174.900 0.588 0.000 1.200 331 G CA 0.154 45.485 45.100 0.385 0.000 0.951 331 G HN 0.202 nan 8.290 nan 0.000 0.566 332 W N 2.654 124.093 121.300 0.232 0.000 2.330 332 W HA 0.581 5.241 4.660 0.000 0.000 0.286 332 W C -2.274 174.269 176.519 0.040 0.000 1.019 332 W CA -2.296 55.098 57.345 0.081 0.000 1.485 332 W CB -0.293 29.182 29.460 0.026 0.000 1.457 332 W HN 0.559 nan 8.180 nan 0.000 0.359 333 P HA 0.209 nan 4.420 nan 0.000 0.270 333 P C 0.863 178.271 177.300 0.179 0.000 1.223 333 P CA 0.362 63.614 63.100 0.254 0.000 0.785 333 P CB 0.906 32.781 31.700 0.292 0.000 0.923 334 A N 1.644 124.523 122.820 0.099 0.000 1.978 334 A HA -0.153 4.167 4.320 0.000 0.000 0.220 334 A C 2.051 179.653 177.584 0.031 0.000 1.170 334 A CA 1.715 53.772 52.037 0.033 0.000 0.636 334 A CB -1.341 17.665 19.000 0.009 0.000 0.810 334 A HN 0.460 nan 8.150 nan 0.000 0.448 335 V N -0.197 119.744 119.914 0.045 0.000 2.867 335 V HA 0.019 4.139 4.120 0.000 0.000 0.260 335 V C 0.593 176.704 176.094 0.029 0.000 1.099 335 V CA 0.951 63.245 62.300 -0.010 0.000 1.122 335 V CB -0.437 31.395 31.823 0.014 0.000 0.708 335 V HN 0.437 nan 8.190 nan 0.000 0.490 336 L N 0.826 122.078 121.223 0.047 0.000 2.264 336 L HA 0.435 4.776 4.340 0.000 0.000 0.287 336 L C 1.307 178.304 176.870 0.210 0.000 1.039 336 L CA -0.212 54.646 54.840 0.031 0.000 0.829 336 L CB 1.044 42.917 42.059 -0.310 0.000 1.211 336 L HN 0.090 nan 8.230 nan 0.000 0.427 337 R N 1.581 122.173 120.500 0.153 0.000 2.200 337 R HA 0.116 4.456 4.340 0.000 0.000 0.208 337 R C -0.078 176.364 176.300 0.238 0.000 1.033 337 R CA 0.699 56.900 56.100 0.168 0.000 1.000 337 R CB 0.266 30.609 30.300 0.072 0.000 0.906 337 R HN 0.519 nan 8.270 nan 0.000 0.462 338 K N 0.472 120.938 120.400 0.109 0.000 2.527 338 K HA 0.404 4.724 4.320 0.000 0.000 0.260 338 K C -1.287 175.124 176.600 -0.314 0.000 0.937 338 K CA -0.612 55.667 56.287 -0.013 0.000 0.826 338 K CB 2.527 35.008 32.500 -0.032 0.000 1.359 338 K HN -0.128 nan 8.250 nan 0.000 0.434 339 L N 3.519 124.445 121.223 -0.496 0.000 2.324 339 L HA 0.445 4.785 4.340 0.000 0.000 0.274 339 L C 0.845 177.515 176.870 -0.334 0.000 1.012 339 L CA -0.469 54.023 54.840 -0.580 0.000 0.859 339 L CB 1.153 42.694 42.059 -0.865 0.000 1.224 339 L HN 0.547 nan 8.230 nan 0.000 0.429 340 R N 2.118 122.463 120.500 -0.257 0.000 2.105 340 R HA 0.172 4.512 4.340 0.000 0.000 0.214 340 R C -0.285 176.035 176.300 0.034 0.000 1.091 340 R CA 0.735 56.741 56.100 -0.156 0.000 1.007 340 R CB 0.423 30.547 30.300 -0.293 0.000 0.912 340 R HN 0.272 nan 8.270 nan 0.000 0.450 341 F N 1.946 121.798 119.950 -0.162 0.000 2.579 341 F HA 0.316 4.843 4.527 0.001 0.000 0.325 341 F C -0.777 174.953 175.800 -0.116 0.000 1.162 341 F CA -1.065 56.796 58.000 -0.232 0.000 0.946 341 F CB 1.553 40.429 39.000 -0.207 0.000 1.211 341 F HN -0.093 nan 8.300 nan 0.000 0.447 342 T N 2.263 116.627 114.554 -0.316 0.000 2.916 342 T HA 0.889 5.239 4.350 0.000 0.000 0.292 342 T C -0.223 174.271 174.700 -0.342 0.000 1.055 342 T CA -0.813 61.139 62.100 -0.247 0.000 1.009 342 T CB 1.618 70.434 68.868 -0.087 0.000 1.118 342 T HN 0.840 nan 8.240 nan 0.000 0.497 343 A N 1.192 123.865 122.820 -0.244 0.000 2.445 343 A HA 0.573 4.893 4.320 0.000 0.000 0.242 343 A C 0.159 177.673 177.584 -0.117 0.000 1.075 343 A CA -0.594 51.315 52.037 -0.213 0.000 0.777 343 A CB -0.047 18.847 19.000 -0.177 0.000 1.013 343 A HN 0.869 nan 8.150 nan 0.000 0.493 344 V N 5.509 125.382 119.914 -0.068 0.000 2.364 344 V HA 0.279 4.399 4.120 0.000 0.000 0.272 344 V C -1.226 174.913 176.094 0.075 0.000 1.036 344 V CA -0.956 61.375 62.300 0.052 0.000 0.880 344 V CB 0.609 32.557 31.823 0.209 0.000 0.991 344 V HN 1.009 nan 8.190 nan 0.000 0.460 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.128 63.100 0.046 0.000 0.800 345 P CB 0.000 31.719 31.700 0.031 0.000 0.726