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 3i0c_1_A DATA FIRST_RESID 71 DATA SEQUENCE YPQPKVLTPS RKDVLVVTPW LAPIVWEGTF NIDILNEQFR LQNTTIGLTV DATA SEQUENCE FAIKKYVAFL KLFLETAEKH FMVGHRVHYY VFTDQPAAVP RVTLGTGRQL DATA SEQUENCE SVLEVGXXXX WQDVSMRRME MISDFSERRF LSEVDYLVCV DVDMEFRDHV DATA SEQUENCE GVEILTPLFG TLHPSFYGSS REAFTYERRP QSQAYIPKDE GDFYYMGAFF DATA SEQUENCE GGSVQEVQRL TRACHQAMMV DQANGIEAVW HDESHLNKYL LRHKPTKVLS DATA SEQUENCE PEYLWDQQLL GWPAVLRKLR FTAVP 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 71 Y HA 0.000 nan 4.550 nan 0.000 0.201 71 Y C 0.000 175.902 175.900 0.003 0.000 1.272 71 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 71 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 72 P HA 0.160 nan 4.420 nan 0.000 0.271 72 P C -0.718 176.630 177.300 0.080 0.000 1.226 72 P CA -0.527 62.624 63.100 0.085 0.000 0.765 72 P CB 0.713 32.444 31.700 0.053 0.000 0.835 73 Q N 4.144 123.979 119.800 0.059 0.000 2.263 73 Q HA 0.066 4.375 4.340 -0.052 0.000 0.289 73 Q C -1.845 174.174 176.000 0.031 0.000 1.061 73 Q CA -1.321 54.511 55.803 0.048 0.000 0.927 73 Q CB 0.209 28.968 28.738 0.035 0.000 1.154 73 Q HN 0.342 nan 8.270 nan 0.000 0.378 74 P HA 0.116 nan 4.420 nan 0.000 0.271 74 P C -1.278 176.029 177.300 0.012 0.000 1.218 74 P CA 0.107 63.215 63.100 0.014 0.000 0.780 74 P CB 0.659 32.366 31.700 0.011 0.000 0.901 75 K N 1.958 122.363 120.400 0.007 0.000 2.358 75 K HA 0.217 4.506 4.320 -0.052 0.000 0.260 75 K C 0.943 177.546 176.600 0.005 0.000 0.956 75 K CA -0.800 55.490 56.287 0.006 0.000 0.834 75 K CB 2.133 34.634 32.500 0.003 0.000 1.102 75 K HN 0.054 nan 8.250 nan 0.000 0.431 76 V N 2.601 122.519 119.914 0.006 0.000 2.515 76 V HA -0.153 3.936 4.120 -0.052 0.000 0.250 76 V C 1.647 177.744 176.094 0.004 0.000 1.058 76 V CA 1.454 63.758 62.300 0.007 0.000 1.064 76 V CB -0.270 31.558 31.823 0.008 0.000 0.675 76 V HN 0.584 nan 8.190 nan 0.000 0.461 77 L N -0.215 121.010 121.223 0.002 0.000 2.685 77 L HA 0.191 4.500 4.340 -0.052 0.000 0.233 77 L C 0.132 177.000 176.870 -0.003 0.000 1.173 77 L CA 0.207 55.047 54.840 0.001 0.000 0.961 77 L CB -0.147 41.912 42.059 0.001 0.000 1.217 77 L HN 0.234 nan 8.230 nan 0.000 0.478 78 T N 1.291 115.843 114.554 -0.004 0.000 2.864 78 T HA 0.346 4.665 4.350 -0.052 0.000 0.299 78 T C -2.347 172.346 174.700 -0.011 0.000 1.011 78 T CA -1.154 60.941 62.100 -0.009 0.000 0.975 78 T CB 1.747 70.609 68.868 -0.010 0.000 0.962 78 T HN -0.093 nan 8.240 nan 0.000 0.448 79 P HA 0.097 nan 4.420 nan 0.000 0.267 79 P C 0.989 178.274 177.300 -0.025 0.000 1.200 79 P CA -0.154 62.935 63.100 -0.018 0.000 0.772 79 P CB 0.776 32.462 31.700 -0.025 0.000 0.855 80 S N 2.261 117.949 115.700 -0.021 0.000 2.406 80 S HA -0.010 4.429 4.470 -0.052 0.000 0.228 80 S C 0.783 175.352 174.600 -0.052 0.000 1.020 80 S CA 0.434 58.617 58.200 -0.027 0.000 0.965 80 S CB 0.000 63.197 63.200 -0.006 0.000 0.798 80 S HN 0.381 nan 8.310 nan 0.000 0.488 81 R N 0.338 120.797 120.500 -0.069 0.000 2.621 81 R HA 0.470 4.779 4.340 -0.052 0.000 0.284 81 R C -0.814 175.421 176.300 -0.108 0.000 0.998 81 R CA -0.398 55.630 56.100 -0.121 0.000 0.895 81 R CB 1.660 31.826 30.300 -0.223 0.000 1.195 81 R HN 0.112 nan 8.270 nan 0.000 0.450 82 K N 0.408 120.745 120.400 -0.105 0.000 2.358 82 K HA 0.036 4.325 4.320 -0.052 0.000 0.197 82 K C 0.483 177.026 176.600 -0.096 0.000 1.025 82 K CA 0.360 56.598 56.287 -0.082 0.000 1.104 82 K CB 0.477 32.942 32.500 -0.058 0.000 0.855 82 K HN 0.504 nan 8.250 nan 0.000 0.531 83 D N -0.558 119.752 120.400 -0.150 0.000 2.454 83 D HA -0.005 4.604 4.640 -0.052 0.000 0.214 83 D C 0.457 176.634 176.300 -0.204 0.000 1.088 83 D CA -0.012 53.895 54.000 -0.154 0.000 0.855 83 D CB 0.163 40.869 40.800 -0.157 0.000 1.025 83 D HN -0.018 nan 8.370 nan 0.000 0.502 84 V N -1.840 117.886 119.914 -0.313 0.000 3.007 84 V HA 0.567 4.656 4.120 -0.052 0.000 0.311 84 V C -0.716 175.257 176.094 -0.201 0.000 1.120 84 V CA -1.490 60.568 62.300 -0.403 0.000 0.980 84 V CB 2.209 33.289 31.823 -1.239 0.000 1.033 84 V HN 0.001 nan 8.190 nan 0.000 0.429 85 L N 3.793 125.018 121.223 0.002 0.000 2.361 85 L HA 0.516 4.825 4.340 -0.052 0.000 0.278 85 L C 0.874 177.876 176.870 0.221 0.000 1.113 85 L CA 0.793 55.707 54.840 0.122 0.000 0.849 85 L CB 1.473 43.663 42.059 0.218 0.000 1.155 85 L HN 0.895 nan 8.230 nan 0.000 0.452 86 V N 3.482 123.486 119.914 0.151 0.000 3.528 86 V HA 0.404 4.493 4.120 -0.052 0.000 0.294 86 V C 0.111 176.286 176.094 0.135 0.000 1.404 86 V CA 0.154 62.591 62.300 0.228 0.000 1.065 86 V CB 0.320 32.239 31.823 0.161 0.000 0.904 86 V HN 0.497 nan 8.190 nan 0.000 0.435 87 V N 1.505 121.464 119.914 0.075 0.000 2.777 87 V HA 0.633 4.722 4.120 -0.052 0.000 0.306 87 V C 0.294 176.352 176.094 -0.060 0.000 1.112 87 V CA 0.481 62.777 62.300 -0.007 0.000 0.917 87 V CB 2.283 34.102 31.823 -0.006 0.000 1.018 87 V HN 0.676 nan 8.190 nan 0.000 0.426 88 T N 4.361 118.774 114.554 -0.234 0.000 2.726 88 T HA 0.381 4.700 4.350 -0.052 0.000 0.294 88 T C -1.880 172.608 174.700 -0.354 0.000 1.013 88 T CA -0.821 61.027 62.100 -0.421 0.000 0.996 88 T CB 0.956 69.051 68.868 -1.289 0.000 1.016 88 T HN 0.547 nan 8.240 nan 0.000 0.529 89 P HA 0.126 nan 4.420 nan 0.000 0.237 89 P C 0.317 177.705 177.300 0.146 0.000 1.178 89 P CA 0.444 63.559 63.100 0.024 0.000 0.766 89 P CB -0.268 31.517 31.700 0.141 0.000 0.876 90 W N -1.433 119.933 121.300 0.111 0.000 3.067 90 W HA 0.518 5.145 4.660 -0.056 0.000 0.417 90 W C -0.272 176.302 176.519 0.091 0.000 1.029 90 W CA -0.617 56.781 57.345 0.088 0.000 1.992 90 W CB -0.875 28.636 29.460 0.084 0.000 1.122 90 W HN -0.338 nan 8.180 nan 0.000 0.681 91 L N 0.654 121.828 121.223 -0.082 0.000 3.717 91 L HA -0.251 4.058 4.340 -0.052 0.000 0.411 91 L C 0.562 177.397 176.870 -0.059 0.000 1.233 91 L CA 0.576 55.389 54.840 -0.045 0.000 0.917 91 L CB -2.142 39.948 42.059 0.051 0.000 1.902 91 L HN 0.421 nan 8.230 nan 0.000 0.894 92 A N -0.344 122.333 122.820 -0.239 0.000 2.290 92 A HA 0.759 5.048 4.320 -0.052 0.000 0.310 92 A C -2.130 175.388 177.584 -0.111 0.000 1.202 92 A CA -1.394 50.579 52.037 -0.106 0.000 0.837 92 A CB 0.559 19.535 19.000 -0.040 0.000 1.139 92 A HN 0.021 nan 8.150 nan 0.000 0.509 93 P HA 0.179 nan 4.420 nan 0.000 0.268 93 P C -0.736 176.535 177.300 -0.048 0.000 1.205 93 P CA 0.406 63.494 63.100 -0.019 0.000 0.771 93 P CB 0.362 32.062 31.700 0.000 0.000 0.858 94 I N 2.636 123.201 120.570 -0.009 0.000 2.321 94 I HA 0.188 4.327 4.170 -0.052 0.000 0.291 94 I C -0.087 175.995 176.117 -0.059 0.000 0.998 94 I CA -0.979 60.276 61.300 -0.075 0.000 1.227 94 I CB 1.396 39.406 38.000 0.015 0.000 1.368 94 I HN -0.035 nan 8.210 nan 0.000 0.466 95 V N 6.413 126.178 119.914 -0.249 0.000 2.368 95 V HA 0.213 4.302 4.120 -0.052 0.000 0.266 95 V C -0.669 175.390 176.094 -0.058 0.000 1.045 95 V CA -0.247 61.991 62.300 -0.104 0.000 0.899 95 V CB -0.088 31.556 31.823 -0.300 0.000 1.006 95 V HN 0.594 nan 8.190 nan 0.000 0.470 96 W N 1.886 123.322 121.300 0.226 0.000 2.882 96 W HA 0.576 5.197 4.660 -0.066 0.000 0.345 96 W C 0.113 176.739 176.519 0.178 0.000 1.125 96 W CA -0.979 56.474 57.345 0.180 0.000 1.167 96 W CB 1.147 30.643 29.460 0.060 0.000 1.431 96 W HN 0.382 nan 8.180 nan 0.000 0.543 97 E N 0.651 121.044 120.200 0.321 0.000 2.465 97 E HA 0.355 4.674 4.350 -0.052 0.000 0.260 97 E C 0.992 177.554 176.600 -0.064 0.000 0.980 97 E CA 2.057 58.460 56.400 0.006 0.000 0.927 97 E CB 0.349 30.057 29.700 0.013 0.000 0.934 97 E HN 0.659 nan 8.360 nan 0.000 0.459 98 G N 2.749 111.392 108.800 -0.262 0.000 2.238 98 G HA2 -0.315 3.614 3.960 -0.052 0.000 0.217 98 G HA3 -0.315 3.614 3.960 -0.052 0.000 0.217 98 G C 0.994 175.820 174.900 -0.123 0.000 0.996 98 G CA 0.672 45.670 45.100 -0.168 0.000 0.632 98 G HN 0.778 nan 8.290 nan 0.000 0.503 99 T N -1.150 113.367 114.554 -0.063 0.000 3.057 99 T HA 0.553 4.872 4.350 -0.052 0.000 0.254 99 T C 0.675 175.452 174.700 0.129 0.000 1.094 99 T CA 0.985 63.138 62.100 0.088 0.000 1.088 99 T CB -0.167 68.852 68.868 0.252 0.000 0.934 99 T HN 1.352 nan 8.240 nan 0.000 0.497 100 F N -0.161 119.803 119.950 0.024 0.000 2.576 100 F HA 0.710 5.204 4.527 -0.054 0.000 0.313 100 F C -0.865 174.920 175.800 -0.024 0.000 1.078 100 F CA -1.957 56.041 58.000 -0.004 0.000 0.921 100 F CB 1.049 40.049 39.000 -0.001 0.000 1.232 100 F HN -0.226 nan 8.300 nan 0.000 0.459 101 N N 2.940 121.704 118.700 0.107 0.000 2.485 101 N HA 0.150 4.859 4.740 -0.052 0.000 0.243 101 N C 0.384 175.982 175.510 0.146 0.000 0.987 101 N CA -0.291 52.776 53.050 0.028 0.000 0.940 101 N CB 1.190 39.627 38.487 -0.084 0.000 1.122 101 N HN 0.922 nan 8.380 nan 0.000 0.509 102 I N 3.230 123.931 120.570 0.217 0.000 2.493 102 I HA -0.158 3.981 4.170 -0.052 0.000 0.254 102 I C 1.197 177.404 176.117 0.150 0.000 1.160 102 I CA 1.233 62.674 61.300 0.236 0.000 1.445 102 I CB 0.035 38.140 38.000 0.175 0.000 1.086 102 I HN 0.478 nan 8.210 nan 0.000 0.433 103 D N 0.298 120.777 120.400 0.132 0.000 2.144 103 D HA -0.134 4.475 4.640 -0.052 0.000 0.200 103 D C 2.328 178.693 176.300 0.109 0.000 0.978 103 D CA 1.480 55.596 54.000 0.193 0.000 0.833 103 D CB -0.134 40.910 40.800 0.406 0.000 0.961 103 D HN 0.386 nan 8.370 nan 0.000 0.470 104 I N 0.527 121.015 120.570 -0.136 0.000 2.202 104 I HA -0.226 3.913 4.170 -0.052 0.000 0.242 104 I C 2.424 178.546 176.117 0.010 0.000 1.091 104 I CA 0.690 61.869 61.300 -0.201 0.000 1.368 104 I CB -0.178 37.590 38.000 -0.386 0.000 1.058 104 I HN -0.039 nan 8.210 nan 0.000 0.410 105 L N 0.436 121.703 121.223 0.074 0.000 2.046 105 L HA -0.221 4.088 4.340 -0.052 0.000 0.208 105 L C 2.356 179.404 176.870 0.297 0.000 1.077 105 L CA 1.223 56.175 54.840 0.187 0.000 0.747 105 L CB -0.768 41.382 42.059 0.151 0.000 0.896 105 L HN 0.319 nan 8.230 nan 0.000 0.432 106 N N 0.014 118.858 118.700 0.240 0.000 2.104 106 N HA -0.239 4.470 4.740 -0.052 0.000 0.190 106 N C 1.791 177.470 175.510 0.282 0.000 1.024 106 N CA 1.361 54.602 53.050 0.319 0.000 0.853 106 N CB -0.111 38.526 38.487 0.251 0.000 1.008 106 N HN 0.406 nan 8.380 nan 0.000 0.424 107 E N 0.889 121.202 120.200 0.187 0.000 2.077 107 E HA -0.160 4.159 4.350 -0.052 0.000 0.193 107 E C 1.800 178.467 176.600 0.111 0.000 0.989 107 E CA 0.986 57.471 56.400 0.141 0.000 0.800 107 E CB 0.118 29.896 29.700 0.129 0.000 0.746 107 E HN 0.403 nan 8.360 nan 0.000 0.452 108 Q N -0.694 119.154 119.800 0.081 0.000 2.050 108 Q HA -0.157 4.152 4.340 -0.052 0.000 0.202 108 Q C 1.982 177.922 176.000 -0.100 0.000 0.980 108 Q CA 1.531 57.300 55.803 -0.056 0.000 0.840 108 Q CB -0.132 28.506 28.738 -0.168 0.000 0.898 108 Q HN 0.337 nan 8.270 nan 0.000 0.424 109 F N 0.274 120.262 119.950 0.063 0.000 2.259 109 F HA -0.097 4.399 4.527 -0.051 0.000 0.298 109 F C 2.383 178.276 175.800 0.156 0.000 1.088 109 F CA 0.685 58.732 58.000 0.079 0.000 1.358 109 F CB 0.109 39.079 39.000 -0.051 0.000 1.040 109 F HN -0.065 nan 8.300 nan 0.000 0.505 110 R N 0.334 121.039 120.500 0.341 0.000 2.115 110 R HA -0.039 4.270 4.340 -0.052 0.000 0.230 110 R C 2.206 178.579 176.300 0.120 0.000 1.111 110 R CA 0.814 57.038 56.100 0.207 0.000 0.976 110 R CB -1.106 29.257 30.300 0.105 0.000 0.870 110 R HN 0.351 nan 8.270 nan 0.000 0.445 111 L N 1.036 122.312 121.223 0.088 0.000 2.191 111 L HA -0.167 4.142 4.340 -0.052 0.000 0.212 111 L C 1.677 178.572 176.870 0.041 0.000 1.103 111 L CA 1.113 55.980 54.840 0.046 0.000 0.769 111 L CB -0.199 41.872 42.059 0.020 0.000 0.908 111 L HN 0.070 nan 8.230 nan 0.000 0.438 112 Q N -0.717 119.116 119.800 0.054 0.000 2.319 112 Q HA 0.024 4.333 4.340 -0.052 0.000 0.202 112 Q C 0.164 176.223 176.000 0.097 0.000 0.896 112 Q CA -0.091 55.746 55.803 0.057 0.000 0.942 112 Q CB -0.188 28.572 28.738 0.038 0.000 1.083 112 Q HN 0.321 nan 8.270 nan 0.000 0.510 113 N N 1.459 120.228 118.700 0.115 0.000 2.705 113 N HA -0.135 4.574 4.740 -0.052 0.000 0.255 113 N C -1.195 174.412 175.510 0.161 0.000 1.008 113 N CA 0.669 53.791 53.050 0.121 0.000 0.742 113 N CB -1.095 37.440 38.487 0.079 0.000 0.906 113 N HN 0.057 nan 8.380 nan 0.000 0.541 114 T N 1.410 116.108 114.554 0.240 0.000 2.867 114 T HA 0.145 4.464 4.350 -0.052 0.000 0.297 114 T C 0.409 175.244 174.700 0.225 0.000 0.989 114 T CA 0.412 62.682 62.100 0.284 0.000 1.159 114 T CB 0.437 69.551 68.868 0.409 0.000 0.928 114 T HN 0.230 nan 8.240 nan 0.000 0.538 115 T N 4.582 119.259 114.554 0.204 0.000 2.779 115 T HA 0.545 4.864 4.350 -0.052 0.000 0.280 115 T C -0.055 174.773 174.700 0.213 0.000 0.987 115 T CA -0.525 61.681 62.100 0.178 0.000 0.966 115 T CB 0.494 69.457 68.868 0.158 0.000 0.933 115 T HN 0.315 nan 8.240 nan 0.000 0.442 116 I N 2.579 123.257 120.570 0.180 0.000 2.362 116 I HA 0.520 4.659 4.170 -0.052 0.000 0.289 116 I C 0.853 177.137 176.117 0.278 0.000 0.994 116 I CA -0.357 61.075 61.300 0.220 0.000 1.158 116 I CB 1.589 39.639 38.000 0.084 0.000 1.315 116 I HN 0.697 nan 8.210 nan 0.000 0.451 117 G N 5.907 114.926 108.800 0.364 0.000 2.348 117 G HA2 0.590 4.519 3.960 -0.052 0.000 0.312 117 G HA3 0.590 4.519 3.960 -0.052 0.000 0.312 117 G C -1.275 173.885 174.900 0.434 0.000 1.126 117 G CA -0.390 45.011 45.100 0.501 0.000 0.865 117 G HN 0.463 nan 8.290 nan 0.000 0.474 118 L N 2.813 124.265 121.223 0.382 0.000 2.319 118 L HA 0.642 4.951 4.340 -0.052 0.000 0.281 118 L C 0.569 177.630 176.870 0.319 0.000 1.005 118 L CA -0.474 54.512 54.840 0.244 0.000 0.828 118 L CB 1.774 43.838 42.059 0.008 0.000 1.227 118 L HN 0.607 nan 8.230 nan 0.000 0.415 119 T N 2.187 116.877 114.554 0.227 0.000 2.867 119 T HA 0.751 5.070 4.350 -0.052 0.000 0.282 119 T C -0.635 174.127 174.700 0.102 0.000 1.000 119 T CA -0.744 61.472 62.100 0.193 0.000 1.042 119 T CB 1.682 70.621 68.868 0.118 0.000 0.973 119 T HN 0.598 nan 8.240 nan 0.000 0.465 120 V N 3.275 123.220 119.914 0.053 0.000 2.891 120 V HA 0.642 4.731 4.120 -0.052 0.000 0.304 120 V C -1.981 174.048 176.094 -0.108 0.000 1.171 120 V CA -1.118 61.145 62.300 -0.062 0.000 0.943 120 V CB 1.699 33.300 31.823 -0.371 0.000 1.037 120 V HN 0.907 nan 8.190 nan 0.000 0.427 121 F N 4.902 124.798 119.950 -0.090 0.000 2.420 121 F HA 0.845 5.341 4.527 -0.051 0.000 0.342 121 F C 0.595 176.356 175.800 -0.066 0.000 1.113 121 F CA -0.224 57.752 58.000 -0.039 0.000 1.059 121 F CB 2.047 40.982 39.000 -0.109 0.000 1.128 121 F HN 0.682 nan 8.300 nan 0.000 0.475 122 A N 5.345 128.222 122.820 0.095 0.000 2.522 122 A HA 0.736 5.025 4.320 -0.052 0.000 0.285 122 A C -1.308 176.362 177.584 0.144 0.000 1.198 122 A CA -0.456 51.652 52.037 0.117 0.000 0.742 122 A CB 0.220 19.258 19.000 0.064 0.000 1.176 122 A HN 0.489 nan 8.150 nan 0.000 0.444 123 I N 2.297 122.974 120.570 0.178 0.000 2.474 123 I HA 0.432 4.571 4.170 -0.052 0.000 0.294 123 I C 0.786 177.028 176.117 0.207 0.000 1.005 123 I CA -0.266 61.127 61.300 0.156 0.000 1.113 123 I CB 1.216 39.284 38.000 0.112 0.000 1.289 123 I HN 0.963 nan 8.210 nan 0.000 0.436 124 K N 3.530 124.021 120.400 0.151 0.000 1.791 124 K HA -0.301 3.988 4.320 -0.052 0.000 0.140 124 K C 1.056 177.748 176.600 0.154 0.000 1.312 124 K CA 1.683 58.055 56.287 0.142 0.000 0.382 124 K CB -0.713 31.877 32.500 0.150 0.000 0.635 124 K HN 0.536 nan 8.250 nan 0.000 0.838 125 K N 0.229 120.722 120.400 0.154 0.000 2.442 125 K HA -0.090 4.199 4.320 -0.052 0.000 0.198 125 K C 1.869 178.479 176.600 0.018 0.000 1.042 125 K CA 1.355 57.662 56.287 0.033 0.000 0.958 125 K CB -0.135 32.338 32.500 -0.045 0.000 0.766 125 K HN 0.289 nan 8.250 nan 0.000 0.474 126 Y N 0.091 120.479 120.300 0.147 0.000 2.583 126 Y HA -0.103 4.415 4.550 -0.053 0.000 0.293 126 Y C 1.887 177.928 175.900 0.234 0.000 1.157 126 Y CA 0.193 58.483 58.100 0.317 0.000 1.315 126 Y CB -0.077 38.532 38.460 0.247 0.000 1.021 126 Y HN -0.200 nan 8.280 nan 0.000 0.536 127 V N -0.476 119.563 119.914 0.208 0.000 2.720 127 V HA -0.313 3.776 4.120 -0.052 0.000 0.256 127 V C 2.393 178.513 176.094 0.044 0.000 1.082 127 V CA 1.500 63.865 62.300 0.108 0.000 1.101 127 V CB -1.173 30.684 31.823 0.057 0.000 0.693 127 V HN 0.478 nan 8.190 nan 0.000 0.479 128 A N -0.732 122.051 122.820 -0.063 0.000 2.125 128 A HA -0.098 4.191 4.320 -0.052 0.000 0.219 128 A C 1.866 179.316 177.584 -0.222 0.000 1.156 128 A CA 1.336 53.248 52.037 -0.208 0.000 0.671 128 A CB -0.642 18.134 19.000 -0.374 0.000 0.794 128 A HN 0.547 nan 8.150 nan 0.000 0.459 129 F N -0.867 119.089 119.950 0.010 0.000 2.789 129 F HA 0.193 4.690 4.527 -0.050 0.000 0.300 129 F C 1.720 177.569 175.800 0.083 0.000 1.132 129 F CA 0.093 58.120 58.000 0.044 0.000 1.404 129 F CB -0.051 38.987 39.000 0.063 0.000 1.114 129 F HN 0.099 nan 8.300 nan 0.000 0.584 130 L N 0.187 121.527 121.223 0.195 0.000 2.093 130 L HA -0.209 4.100 4.340 -0.052 0.000 0.208 130 L C 2.584 179.557 176.870 0.173 0.000 1.085 130 L CA 1.329 56.259 54.840 0.150 0.000 0.755 130 L CB -0.447 41.641 42.059 0.049 0.000 0.904 130 L HN 0.091 nan 8.230 nan 0.000 0.435 131 K N 0.337 120.801 120.400 0.106 0.000 2.032 131 K HA -0.248 4.042 4.320 -0.052 0.000 0.209 131 K C 2.130 178.798 176.600 0.115 0.000 1.048 131 K CA 1.611 57.943 56.287 0.075 0.000 0.927 131 K CB -0.100 32.419 32.500 0.033 0.000 0.712 131 K HN 0.090 nan 8.250 nan 0.000 0.441 132 L N 0.569 121.886 121.223 0.156 0.000 2.131 132 L HA -0.004 4.305 4.340 -0.052 0.000 0.206 132 L C 1.978 178.985 176.870 0.228 0.000 1.087 132 L CA 1.312 56.251 54.840 0.165 0.000 0.767 132 L CB -0.620 41.540 42.059 0.168 0.000 0.917 132 L HN 0.247 nan 8.230 nan 0.000 0.441 133 F N -0.267 119.773 119.950 0.150 0.000 2.095 133 F HA -0.261 4.234 4.527 -0.053 0.000 0.298 133 F C 2.004 177.908 175.800 0.173 0.000 1.104 133 F CA 2.021 60.142 58.000 0.202 0.000 1.232 133 F CB -0.200 38.897 39.000 0.162 0.000 0.987 133 F HN 0.047 nan 8.300 nan 0.000 0.475 134 L N -0.067 121.300 121.223 0.241 0.000 2.072 134 L HA -0.158 4.151 4.340 -0.052 0.000 0.205 134 L C 2.391 179.220 176.870 -0.070 0.000 1.079 134 L CA 1.496 56.308 54.840 -0.046 0.000 0.752 134 L CB -0.813 41.169 42.059 -0.128 0.000 0.906 134 L HN 0.152 nan 8.230 nan 0.000 0.436 135 E N -0.146 120.059 120.200 0.009 0.000 2.058 135 E HA -0.231 4.088 4.350 -0.052 0.000 0.194 135 E C 2.151 178.767 176.600 0.027 0.000 0.997 135 E CA 2.072 58.480 56.400 0.013 0.000 0.801 135 E CB -0.135 29.589 29.700 0.039 0.000 0.746 135 E HN 0.599 nan 8.360 nan 0.000 0.450 136 T N -1.100 113.505 114.554 0.086 0.000 2.942 136 T HA 0.071 4.390 4.350 -0.052 0.000 0.265 136 T C 2.101 176.859 174.700 0.096 0.000 1.062 136 T CA 0.761 62.972 62.100 0.185 0.000 1.139 136 T CB -0.149 68.917 68.868 0.331 0.000 0.883 136 T HN 0.152 nan 8.240 nan 0.000 0.468 137 A N 2.042 124.793 122.820 -0.114 0.000 1.940 137 A HA -0.142 4.147 4.320 -0.052 0.000 0.219 137 A C 2.436 179.916 177.584 -0.173 0.000 1.176 137 A CA 1.571 53.292 52.037 -0.528 0.000 0.631 137 A CB -0.598 18.141 19.000 -0.434 0.000 0.814 137 A HN 0.444 nan 8.150 nan 0.000 0.446 138 E N 0.014 120.187 120.200 -0.045 0.000 2.150 138 E HA -0.120 4.199 4.350 -0.052 0.000 0.193 138 E C 1.878 178.424 176.600 -0.090 0.000 0.985 138 E CA 0.997 57.394 56.400 -0.004 0.000 0.814 138 E CB -0.214 29.488 29.700 0.004 0.000 0.752 138 E HN 0.663 nan 8.360 nan 0.000 0.466 139 K N -0.439 119.863 120.400 -0.163 0.000 2.217 139 K HA -0.061 4.228 4.320 -0.052 0.000 0.202 139 K C 1.408 177.704 176.600 -0.508 0.000 1.051 139 K CA 0.856 56.920 56.287 -0.371 0.000 0.952 139 K CB 0.175 32.364 32.500 -0.518 0.000 0.736 139 K HN 0.226 nan 8.250 nan 0.000 0.453 140 H N -2.577 116.446 119.070 -0.078 0.000 3.622 140 H HA 0.084 4.610 4.556 -0.050 0.000 0.259 140 H C -0.649 174.546 175.328 -0.221 0.000 1.145 140 H CA -0.331 55.667 56.048 -0.083 0.000 1.178 140 H CB 0.435 30.215 29.762 0.030 0.000 1.542 140 H HN -0.026 nan 8.280 nan 0.000 0.586 141 F N 3.743 123.429 119.950 -0.440 0.000 2.371 141 F HA 0.270 4.766 4.527 -0.053 0.000 0.363 141 F C 0.683 176.290 175.800 -0.322 0.000 1.122 141 F CA -0.615 57.059 58.000 -0.544 0.000 1.129 141 F CB 0.383 38.840 39.000 -0.904 0.000 1.173 141 F HN -0.029 nan 8.300 nan 0.000 0.489 142 M N 4.853 123.980 119.600 -0.788 0.000 2.393 142 M HA -0.182 4.267 4.480 -0.052 0.000 0.201 142 M C -0.619 175.568 176.300 -0.188 0.000 0.403 142 M CA 0.300 55.242 55.300 -0.596 0.000 0.471 142 M CB -2.815 29.259 32.600 -0.876 0.000 1.669 142 M HN 0.165 nan 8.290 nan 0.000 0.864 143 V N 0.401 120.240 119.914 -0.125 0.000 2.585 143 V HA 0.411 4.500 4.120 -0.052 0.000 0.296 143 V C 1.718 177.782 176.094 -0.050 0.000 1.035 143 V CA 1.584 63.846 62.300 -0.063 0.000 1.084 143 V CB 1.008 32.803 31.823 -0.046 0.000 0.953 143 V HN 0.960 nan 8.190 nan 0.000 0.483 144 G N 3.209 111.946 108.800 -0.105 0.000 2.195 144 G HA2 -0.181 3.748 3.960 -0.052 0.000 0.246 144 G HA3 -0.181 3.748 3.960 -0.052 0.000 0.246 144 G C 0.185 174.846 174.900 -0.398 0.000 0.984 144 G CA 0.081 45.048 45.100 -0.221 0.000 0.633 144 G HN 0.729 nan 8.290 nan 0.000 0.525 145 H N 0.135 119.157 119.070 -0.080 0.000 2.615 145 H HA 0.491 5.016 4.556 -0.051 0.000 0.346 145 H C 0.471 175.763 175.328 -0.062 0.000 1.200 145 H CA -0.715 55.293 56.048 -0.067 0.000 1.264 145 H CB 0.841 30.532 29.762 -0.119 0.000 1.699 145 H HN 0.148 nan 8.280 nan 0.000 0.567 146 R N 1.022 121.583 120.500 0.102 0.000 2.347 146 R HA 0.322 4.632 4.340 -0.052 0.000 0.304 146 R C -0.778 175.547 176.300 0.042 0.000 1.072 146 R CA -0.282 55.851 56.100 0.056 0.000 0.980 146 R CB 0.554 30.902 30.300 0.080 0.000 0.986 146 R HN 0.163 nan 8.270 nan 0.000 0.448 147 V N 2.943 122.845 119.914 -0.019 0.000 2.709 147 V HA 0.228 4.318 4.120 -0.052 0.000 0.308 147 V C -0.878 175.143 176.094 -0.121 0.000 1.062 147 V CA -0.815 61.442 62.300 -0.072 0.000 0.901 147 V CB 1.971 33.673 31.823 -0.200 0.000 1.003 147 V HN 0.782 nan 8.190 nan 0.000 0.425 148 H N 3.248 122.219 119.070 -0.165 0.000 2.727 148 H HA 0.566 5.090 4.556 -0.052 0.000 0.330 148 H C -1.470 173.629 175.328 -0.381 0.000 0.986 148 H CA -0.502 55.385 56.048 -0.267 0.000 1.251 148 H CB 1.046 30.702 29.762 -0.177 0.000 1.493 148 H HN 0.620 nan 8.280 nan 0.000 0.515 149 Y N 3.986 124.240 120.300 -0.076 0.000 2.304 149 Y HA 0.173 4.692 4.550 -0.052 0.000 0.328 149 Y C -0.682 175.072 175.900 -0.242 0.000 1.123 149 Y CA -0.348 57.718 58.100 -0.057 0.000 1.218 149 Y CB 0.717 39.161 38.460 -0.026 0.000 1.207 149 Y HN 0.575 nan 8.280 nan 0.000 0.495 150 Y N 1.806 122.229 120.300 0.205 0.000 2.376 150 Y HA 0.445 4.964 4.550 -0.052 0.000 0.326 150 Y C -0.676 175.076 175.900 -0.246 0.000 0.970 150 Y CA -1.074 56.967 58.100 -0.099 0.000 1.248 150 Y CB 1.159 39.471 38.460 -0.247 0.000 1.117 150 Y HN 0.252 nan 8.280 nan 0.000 0.476 151 V N 5.222 125.031 119.914 -0.174 0.000 2.348 151 V HA 0.229 4.318 4.120 -0.052 0.000 0.270 151 V C -0.447 175.418 176.094 -0.381 0.000 1.037 151 V CA -0.697 61.482 62.300 -0.202 0.000 0.872 151 V CB -0.088 31.653 31.823 -0.136 0.000 1.002 151 V HN 0.464 nan 8.190 nan 0.000 0.464 152 F N 3.527 123.192 119.950 -0.476 0.000 2.404 152 F HA 0.588 5.084 4.527 -0.051 0.000 0.358 152 F C 0.655 176.269 175.800 -0.310 0.000 1.120 152 F CA 0.129 57.805 58.000 -0.541 0.000 1.144 152 F CB 1.530 39.762 39.000 -1.281 0.000 1.133 152 F HN 0.447 nan 8.300 nan 0.000 0.495 153 T N 1.413 115.948 114.554 -0.032 0.000 2.889 153 T HA 0.211 4.530 4.350 -0.052 0.000 0.315 153 T C 0.081 174.803 174.700 0.037 0.000 1.291 153 T CA -0.759 61.352 62.100 0.019 0.000 1.028 153 T CB 1.142 70.005 68.868 -0.008 0.000 1.235 153 T HN 0.607 nan 8.240 nan 0.000 0.491 154 D N 1.863 122.298 120.400 0.060 0.000 2.340 154 D HA 0.052 4.661 4.640 -0.052 0.000 0.220 154 D C 0.395 176.716 176.300 0.034 0.000 1.039 154 D CA 0.338 54.370 54.000 0.052 0.000 0.866 154 D CB 0.261 41.101 40.800 0.066 0.000 0.913 154 D HN 0.565 nan 8.370 nan 0.000 0.523 155 Q N 0.699 120.514 119.800 0.025 0.000 2.943 155 Q HA 0.217 4.526 4.340 -0.052 0.000 0.327 155 Q C -1.953 174.046 176.000 -0.003 0.000 0.937 155 Q CA -1.521 54.291 55.803 0.014 0.000 0.914 155 Q CB 1.909 30.659 28.738 0.020 0.000 1.339 155 Q HN 0.071 nan 8.270 nan 0.000 0.417 156 P HA -0.194 nan 4.420 nan 0.000 0.218 156 P C 0.905 178.188 177.300 -0.028 0.000 1.149 156 P CA 1.113 64.195 63.100 -0.030 0.000 0.817 156 P CB 0.356 32.035 31.700 -0.035 0.000 0.785 157 A N 0.030 122.839 122.820 -0.019 0.000 2.172 157 A HA 0.155 4.444 4.320 -0.052 0.000 0.216 157 A C 2.169 179.743 177.584 -0.018 0.000 1.154 157 A CA 1.328 53.354 52.037 -0.018 0.000 0.701 157 A CB -1.029 17.963 19.000 -0.013 0.000 0.789 157 A HN 0.241 nan 8.150 nan 0.000 0.465 158 A N -0.702 122.109 122.820 -0.015 0.000 2.308 158 A HA 0.456 4.745 4.320 -0.052 0.000 0.217 158 A C 0.636 178.210 177.584 -0.017 0.000 1.216 158 A CA -0.040 51.989 52.037 -0.014 0.000 0.864 158 A CB -0.158 18.838 19.000 -0.007 0.000 0.902 158 A HN 0.184 nan 8.150 nan 0.000 0.499 159 V N 3.504 123.404 119.914 -0.024 0.000 2.521 159 V HA 0.151 4.240 4.120 -0.052 0.000 0.286 159 V C -1.815 174.260 176.094 -0.032 0.000 1.034 159 V CA -1.153 61.129 62.300 -0.031 0.000 1.045 159 V CB 0.534 32.329 31.823 -0.047 0.000 0.974 159 V HN 0.402 nan 8.190 nan 0.000 0.480 160 P HA 0.261 nan 4.420 nan 0.000 0.274 160 P C -0.711 176.568 177.300 -0.036 0.000 1.231 160 P CA -0.685 62.399 63.100 -0.027 0.000 0.790 160 P CB 0.710 32.400 31.700 -0.017 0.000 0.951 161 R N 1.651 122.132 120.500 -0.032 0.000 2.608 161 R HA 0.320 4.629 4.340 -0.052 0.000 0.277 161 R C -0.419 175.860 176.300 -0.036 0.000 1.341 161 R CA -0.575 55.504 56.100 -0.035 0.000 1.199 161 R CB -0.589 29.694 30.300 -0.028 0.000 1.156 161 R HN 0.280 nan 8.270 nan 0.000 0.558 162 V N 2.511 122.396 119.914 -0.048 0.000 2.481 162 V HA 0.224 4.313 4.120 -0.052 0.000 0.286 162 V C 0.629 176.699 176.094 -0.042 0.000 1.042 162 V CA -0.426 61.847 62.300 -0.046 0.000 0.928 162 V CB 1.999 33.781 31.823 -0.068 0.000 0.986 162 V HN 0.563 nan 8.190 nan 0.000 0.462 163 T N 6.629 121.167 114.554 -0.028 0.000 2.856 163 T HA 0.564 4.883 4.350 -0.052 0.000 0.292 163 T C -0.211 174.482 174.700 -0.012 0.000 0.980 163 T CA -0.130 61.958 62.100 -0.020 0.000 1.091 163 T CB 0.429 69.287 68.868 -0.016 0.000 0.936 163 T HN 0.331 nan 8.240 nan 0.000 0.503 164 L N 1.887 123.109 121.223 -0.003 0.000 2.330 164 L HA 0.650 4.959 4.340 -0.052 0.000 0.271 164 L C 1.209 178.085 176.870 0.011 0.000 1.013 164 L CA -1.232 53.622 54.840 0.024 0.000 0.816 164 L CB 1.319 43.408 42.059 0.050 0.000 1.287 164 L HN 0.723 nan 8.230 nan 0.000 0.435 165 G N -0.035 108.774 108.800 0.015 0.000 2.667 165 G HA2 0.187 4.116 3.960 -0.052 0.000 0.250 165 G HA3 0.187 4.116 3.960 -0.052 0.000 0.250 165 G C -0.059 174.835 174.900 -0.010 0.000 1.212 165 G CA -0.210 44.888 45.100 -0.003 0.000 0.874 165 G HN 0.513 nan 8.290 nan 0.000 0.561 166 T N -1.123 113.421 114.554 -0.017 0.000 2.940 166 T HA 0.404 4.723 4.350 -0.052 0.000 0.309 166 T C 1.555 176.241 174.700 -0.024 0.000 1.056 166 T CA 1.707 63.795 62.100 -0.020 0.000 1.137 166 T CB 0.059 68.915 68.868 -0.020 0.000 0.976 166 T HN 2.038 nan 8.240 nan 0.000 0.547 167 G N 3.788 112.573 108.800 -0.025 0.000 2.143 167 G HA2 -0.199 3.730 3.960 -0.052 0.000 0.249 167 G HA3 -0.199 3.730 3.960 -0.052 0.000 0.249 167 G C 0.047 174.924 174.900 -0.038 0.000 0.981 167 G CA 0.206 45.292 45.100 -0.024 0.000 0.665 167 G HN 0.855 nan 8.290 nan 0.000 0.528 168 R N -0.321 120.149 120.500 -0.050 0.000 2.628 168 R HA 0.690 4.999 4.340 -0.052 0.000 0.288 168 R C -0.406 175.831 176.300 -0.106 0.000 0.980 168 R CA -0.675 55.379 56.100 -0.077 0.000 0.891 168 R CB 1.635 31.925 30.300 -0.017 0.000 1.188 168 R HN 0.338 nan 8.270 nan 0.000 0.450 169 Q N 1.699 121.359 119.800 -0.233 0.000 2.456 169 Q HA 0.579 4.888 4.340 -0.052 0.000 0.283 169 Q C -1.553 174.214 176.000 -0.389 0.000 1.084 169 Q CA -1.071 54.504 55.803 -0.380 0.000 0.801 169 Q CB 3.353 31.683 28.738 -0.681 0.000 1.434 169 Q HN 0.381 nan 8.270 nan 0.000 0.419 170 L N 0.044 121.106 121.223 -0.269 0.000 2.431 170 L HA 0.669 4.978 4.340 -0.052 0.000 0.266 170 L C -1.446 175.365 176.870 -0.098 0.000 0.978 170 L CA -0.162 54.620 54.840 -0.097 0.000 0.822 170 L CB 2.356 44.401 42.059 -0.024 0.000 1.310 170 L HN 0.577 nan 8.230 nan 0.000 0.409 171 S N 2.450 118.130 115.700 -0.034 0.000 2.542 171 S HA 0.713 5.152 4.470 -0.052 0.000 0.293 171 S C -1.088 173.459 174.600 -0.088 0.000 1.089 171 S CA -0.548 57.641 58.200 -0.018 0.000 0.961 171 S CB 2.214 65.456 63.200 0.071 0.000 1.062 171 S HN 0.380 nan 8.310 nan 0.000 0.483 172 V N 3.449 123.294 119.914 -0.114 0.000 2.417 172 V HA 0.484 4.573 4.120 -0.052 0.000 0.291 172 V C -0.781 175.187 176.094 -0.210 0.000 1.024 172 V CA -0.548 61.655 62.300 -0.162 0.000 0.861 172 V CB 1.195 32.951 31.823 -0.111 0.000 0.985 172 V HN 0.687 nan 8.190 nan 0.000 0.436 173 L N 4.374 125.389 121.223 -0.347 0.000 2.319 173 L HA 0.555 4.864 4.340 -0.052 0.000 0.281 173 L C 0.127 176.863 176.870 -0.223 0.000 1.005 173 L CA -0.348 54.274 54.840 -0.363 0.000 0.828 173 L CB 1.806 43.389 42.059 -0.794 0.000 1.227 173 L HN 0.645 nan 8.230 nan 0.000 0.415 174 E N 2.728 122.872 120.200 -0.094 0.000 2.313 174 E HA 0.357 4.676 4.350 -0.052 0.000 0.276 174 E C -0.700 175.923 176.600 0.038 0.000 1.031 174 E CA -0.640 55.745 56.400 -0.026 0.000 0.857 174 E CB 1.678 31.372 29.700 -0.011 0.000 1.040 174 E HN 0.424 nan 8.360 nan 0.000 0.408 175 V N 1.965 121.923 119.914 0.074 0.000 2.532 175 V HA 0.782 4.871 4.120 -0.052 0.000 0.295 175 V C 0.432 176.576 176.094 0.082 0.000 1.041 175 V CA -0.238 62.134 62.300 0.121 0.000 0.926 175 V CB 1.325 33.252 31.823 0.173 0.000 0.992 175 V HN 0.679 nan 8.190 nan 0.000 0.457 182 Q N 1.478 120.734 119.800 -0.907 0.000 2.230 182 Q HA -0.087 4.222 4.340 -0.052 0.000 0.202 182 Q C 1.353 177.154 176.000 -0.331 0.000 0.963 182 Q CA 1.898 57.192 55.803 -0.849 0.000 0.866 182 Q CB -0.016 28.149 28.738 -0.954 0.000 0.931 182 Q HN 0.115 nan 8.270 nan 0.000 0.452 183 D N 0.114 120.379 120.400 -0.225 0.000 2.194 183 D HA -0.109 4.500 4.640 -0.052 0.000 0.204 183 D C 2.013 178.273 176.300 -0.067 0.000 0.964 183 D CA 0.922 54.855 54.000 -0.112 0.000 0.846 183 D CB 0.013 40.767 40.800 -0.077 0.000 0.962 183 D HN 0.207 nan 8.370 nan 0.000 0.490 184 V N -0.072 119.821 119.914 -0.035 0.000 2.427 184 V HA -0.173 3.917 4.120 -0.052 0.000 0.248 184 V C 2.304 178.376 176.094 -0.037 0.000 1.051 184 V CA 2.303 64.596 62.300 -0.013 0.000 1.048 184 V CB -0.310 31.533 31.823 0.033 0.000 0.666 184 V HN 0.085 nan 8.190 nan 0.000 0.456 185 S N -0.023 115.669 115.700 -0.012 0.000 2.370 185 S HA -0.204 4.235 4.470 -0.052 0.000 0.226 185 S C 1.946 176.518 174.600 -0.046 0.000 1.033 185 S CA 2.403 60.597 58.200 -0.010 0.000 1.011 185 S CB -0.528 62.707 63.200 0.058 0.000 0.852 185 S HN 0.700 nan 8.310 nan 0.000 0.457 186 M N 0.681 120.240 119.600 -0.068 0.000 2.619 186 M HA 0.069 4.518 4.480 -0.052 0.000 0.251 186 M C 2.140 178.359 176.300 -0.135 0.000 1.106 186 M CA 0.405 55.667 55.300 -0.064 0.000 1.086 186 M CB -0.155 32.447 32.600 0.004 0.000 1.465 186 M HN 0.350 nan 8.290 nan 0.000 0.506 187 R N 1.016 121.424 120.500 -0.152 0.000 2.081 187 R HA -0.165 4.144 4.340 -0.052 0.000 0.235 187 R C 2.328 178.437 176.300 -0.319 0.000 1.131 187 R CA 1.504 57.495 56.100 -0.181 0.000 0.960 187 R CB -0.246 29.981 30.300 -0.121 0.000 0.856 187 R HN 0.276 nan 8.270 nan 0.000 0.436 188 R N 0.194 120.408 120.500 -0.476 0.000 2.080 188 R HA -0.139 4.170 4.340 -0.052 0.000 0.236 188 R C 2.102 178.160 176.300 -0.403 0.000 1.137 188 R CA 1.936 57.571 56.100 -0.774 0.000 0.943 188 R CB -0.202 29.683 30.300 -0.692 0.000 0.846 188 R HN 0.270 nan 8.270 nan 0.000 0.431 189 M N 0.621 120.066 119.600 -0.259 0.000 2.175 189 M HA -0.108 4.341 4.480 -0.052 0.000 0.264 189 M C 2.125 178.265 176.300 -0.267 0.000 1.063 189 M CA 1.371 56.559 55.300 -0.187 0.000 1.119 189 M CB -1.037 31.483 32.600 -0.133 0.000 1.377 189 M HN 0.304 nan 8.290 nan 0.000 0.415 190 E N 0.590 120.515 120.200 -0.459 0.000 2.058 190 E HA -0.203 4.116 4.350 -0.052 0.000 0.194 190 E C 2.011 178.430 176.600 -0.302 0.000 0.997 190 E CA 1.446 57.409 56.400 -0.728 0.000 0.801 190 E CB 0.044 29.314 29.700 -0.718 0.000 0.746 190 E HN 0.463 nan 8.360 nan 0.000 0.450 191 M N -0.012 119.485 119.600 -0.172 0.000 2.236 191 M HA -0.063 4.386 4.480 -0.052 0.000 0.266 191 M C 2.346 178.650 176.300 0.006 0.000 1.070 191 M CA 0.930 56.218 55.300 -0.019 0.000 1.137 191 M CB -0.134 32.501 32.600 0.058 0.000 1.378 191 M HN 0.169 nan 8.290 nan 0.000 0.426 192 I N -0.500 120.031 120.570 -0.064 0.000 2.286 192 I HA -0.266 3.873 4.170 -0.052 0.000 0.248 192 I C 2.752 178.953 176.117 0.140 0.000 1.115 192 I CA 1.074 62.413 61.300 0.066 0.000 1.392 192 I CB -0.503 37.530 38.000 0.055 0.000 1.065 192 I HN 0.296 nan 8.210 nan 0.000 0.418 193 S N 0.869 116.579 115.700 0.017 0.000 2.353 193 S HA -0.294 4.145 4.470 -0.052 0.000 0.222 193 S C 1.885 176.495 174.600 0.017 0.000 1.035 193 S CA 2.279 60.478 58.200 -0.002 0.000 1.025 193 S CB -0.347 62.828 63.200 -0.042 0.000 0.902 193 S HN 0.537 nan 8.310 nan 0.000 0.440 194 D N -0.129 120.291 120.400 0.034 0.000 2.117 194 D HA -0.152 4.457 4.640 -0.052 0.000 0.197 194 D C 1.784 178.123 176.300 0.066 0.000 0.987 194 D CA 1.547 55.575 54.000 0.047 0.000 0.829 194 D CB -0.557 40.287 40.800 0.074 0.000 0.961 194 D HN 0.544 nan 8.370 nan 0.000 0.460 195 F N 1.063 121.023 119.950 0.017 0.000 2.146 195 F HA -0.139 4.357 4.527 -0.052 0.000 0.298 195 F C 2.393 178.098 175.800 -0.158 0.000 1.096 195 F CA 2.091 60.105 58.000 0.023 0.000 1.275 195 F CB -0.638 38.517 39.000 0.258 0.000 1.008 195 F HN 0.047 nan 8.300 nan 0.000 0.480 196 S N -0.519 115.044 115.700 -0.228 0.000 2.474 196 S HA -0.152 4.287 4.470 -0.052 0.000 0.235 196 S C 1.434 175.803 174.600 -0.385 0.000 0.997 196 S CA 1.252 59.226 58.200 -0.376 0.000 0.949 196 S CB -0.712 62.443 63.200 -0.075 0.000 0.766 196 S HN 0.702 nan 8.310 nan 0.000 0.517 197 E N 0.404 120.416 120.200 -0.314 0.000 2.474 197 E HA 0.151 4.470 4.350 -0.052 0.000 0.195 197 E C 0.064 176.453 176.600 -0.351 0.000 1.039 197 E CA -0.291 55.952 56.400 -0.262 0.000 0.881 197 E CB 0.320 29.927 29.700 -0.154 0.000 0.970 197 E HN 0.343 nan 8.360 nan 0.000 0.486 198 R N 1.555 121.710 120.500 -0.574 0.000 2.582 198 R HA 0.112 4.421 4.340 -0.052 0.000 0.271 198 R C 1.408 177.309 176.300 -0.666 0.000 1.078 198 R CA -0.037 55.636 56.100 -0.712 0.000 1.127 198 R CB 0.332 29.833 30.300 -1.331 0.000 1.038 198 R HN 0.181 nan 8.270 nan 0.000 0.500 199 R N 2.300 122.544 120.500 -0.427 0.000 2.193 199 R HA -0.078 4.231 4.340 -0.052 0.000 0.213 199 R C 1.689 177.872 176.300 -0.195 0.000 1.055 199 R CA 1.160 57.109 56.100 -0.250 0.000 0.995 199 R CB -0.717 29.514 30.300 -0.115 0.000 0.893 199 R HN 0.689 nan 8.270 nan 0.000 0.459 200 F N 0.235 120.126 119.950 -0.100 0.000 2.641 200 F HA 0.173 4.669 4.527 -0.052 0.000 0.298 200 F C 1.307 177.040 175.800 -0.111 0.000 1.146 200 F CA 0.243 58.200 58.000 -0.072 0.000 1.464 200 F CB -0.268 38.710 39.000 -0.037 0.000 1.101 200 F HN -0.162 nan 8.300 nan 0.000 0.585 201 L N 0.997 122.023 121.223 -0.328 0.000 2.629 201 L HA 0.067 4.376 4.340 -0.052 0.000 0.230 201 L C 2.314 179.106 176.870 -0.130 0.000 1.151 201 L CA 0.393 55.092 54.840 -0.234 0.000 0.924 201 L CB -0.580 41.189 42.059 -0.484 0.000 1.137 201 L HN 0.366 nan 8.230 nan 0.000 0.457 202 S N -0.061 115.586 115.700 -0.088 0.000 2.400 202 S HA -0.212 4.227 4.470 -0.052 0.000 0.232 202 S C 1.493 176.079 174.600 -0.022 0.000 1.025 202 S CA 1.295 59.457 58.200 -0.063 0.000 0.993 202 S CB -0.187 62.990 63.200 -0.039 0.000 0.808 202 S HN 0.500 nan 8.310 nan 0.000 0.478 203 E N 0.830 121.043 120.200 0.022 0.000 2.481 203 E HA 0.250 4.569 4.350 -0.052 0.000 0.195 203 E C -0.139 176.498 176.600 0.062 0.000 1.047 203 E CA 0.004 56.434 56.400 0.050 0.000 0.867 203 E CB 0.024 29.775 29.700 0.085 0.000 0.858 203 E HN 0.369 nan 8.360 nan 0.000 0.513 204 V N 2.156 122.099 119.914 0.048 0.000 2.439 204 V HA 0.049 4.139 4.120 -0.052 0.000 0.282 204 V C 0.534 176.636 176.094 0.014 0.000 1.039 204 V CA -0.241 62.107 62.300 0.080 0.000 0.913 204 V CB 1.621 33.508 31.823 0.106 0.000 0.983 204 V HN 0.099 nan 8.190 nan 0.000 0.460 205 D N 2.339 122.756 120.400 0.029 0.000 2.323 205 D HA 0.086 4.695 4.640 -0.052 0.000 0.218 205 D C -0.296 175.778 176.300 -0.378 0.000 0.973 205 D CA 1.299 55.207 54.000 -0.154 0.000 0.890 205 D CB 0.521 41.262 40.800 -0.099 0.000 1.011 205 D HN 0.547 nan 8.370 nan 0.000 0.499 206 Y N -0.144 120.223 120.300 0.111 0.000 2.512 206 Y HA 0.472 4.991 4.550 -0.051 0.000 0.348 206 Y C -0.235 175.761 175.900 0.160 0.000 0.990 206 Y CA -0.833 57.347 58.100 0.133 0.000 1.033 206 Y CB 2.138 40.682 38.460 0.141 0.000 1.259 206 Y HN -0.336 nan 8.280 nan 0.000 0.461 207 L N 3.183 124.594 121.223 0.313 0.000 2.329 207 L HA 0.766 5.075 4.340 -0.052 0.000 0.279 207 L C -1.112 175.916 176.870 0.264 0.000 1.014 207 L CA -1.129 53.876 54.840 0.276 0.000 0.814 207 L CB 1.811 43.991 42.059 0.202 0.000 1.257 207 L HN 0.341 nan 8.230 nan 0.000 0.424 208 V N 1.587 121.661 119.914 0.267 0.000 2.487 208 V HA 0.373 4.462 4.120 -0.052 0.000 0.298 208 V C -0.681 175.427 176.094 0.023 0.000 1.028 208 V CA -0.538 61.916 62.300 0.256 0.000 0.860 208 V CB 1.868 33.966 31.823 0.458 0.000 0.991 208 V HN 0.830 nan 8.190 nan 0.000 0.427 209 C N 5.569 124.731 119.300 -0.230 0.000 2.316 209 C HA 0.804 5.233 4.460 -0.052 0.000 0.324 209 C C 0.109 174.873 174.990 -0.376 0.000 1.226 209 C CA -0.778 57.992 59.018 -0.413 0.000 1.450 209 C CB 0.389 27.542 27.740 -0.979 0.000 2.123 209 C HN 0.785 nan 8.230 nan 0.000 0.454 210 V N -0.103 119.705 119.914 -0.177 0.000 3.102 210 V HA 0.720 4.809 4.120 -0.052 0.000 0.312 210 V C -0.956 175.143 176.094 0.008 0.000 1.135 210 V CA -0.558 61.684 62.300 -0.097 0.000 1.022 210 V CB 1.787 33.499 31.823 -0.185 0.000 1.056 210 V HN 0.555 nan 8.190 nan 0.000 0.436 211 D N 0.486 120.923 120.400 0.062 0.000 2.329 211 D HA 0.399 5.008 4.640 -0.052 0.000 0.246 211 D C 0.651 176.910 176.300 -0.069 0.000 1.111 211 D CA -0.095 53.891 54.000 -0.023 0.000 0.941 211 D CB 2.134 42.904 40.800 -0.051 0.000 1.169 211 D HN 0.449 nan 8.370 nan 0.000 0.441 212 V N 1.002 120.799 119.914 -0.195 0.000 2.788 212 V HA -0.097 3.992 4.120 -0.052 0.000 0.251 212 V C 0.330 176.325 176.094 -0.165 0.000 1.068 212 V CA 0.847 62.959 62.300 -0.312 0.000 1.090 212 V CB -0.207 31.475 31.823 -0.234 0.000 0.710 212 V HN 0.521 nan 8.190 nan 0.000 0.467 213 D N 0.967 121.145 120.400 -0.369 0.000 2.934 213 D HA 0.170 4.779 4.640 -0.052 0.000 0.237 213 D C 0.027 176.061 176.300 -0.444 0.000 1.158 213 D CA 0.151 53.636 54.000 -0.859 0.000 0.971 213 D CB 0.045 40.203 40.800 -1.070 0.000 1.123 213 D HN 0.254 nan 8.370 nan 0.000 0.467 214 M N 0.668 120.146 119.600 -0.202 0.000 2.622 214 M HA 0.367 4.816 4.480 -0.052 0.000 0.276 214 M C -0.733 175.505 176.300 -0.104 0.000 1.265 214 M CA -0.529 54.566 55.300 -0.342 0.000 0.850 214 M CB 2.527 34.647 32.600 -0.800 0.000 1.720 214 M HN 0.203 nan 8.290 nan 0.000 0.465 215 E N 0.373 120.427 120.200 -0.243 0.000 2.356 215 E HA 0.672 4.991 4.350 -0.052 0.000 0.275 215 E C -1.698 174.869 176.600 -0.056 0.000 0.904 215 E CA -0.696 55.687 56.400 -0.029 0.000 0.757 215 E CB 1.873 31.611 29.700 0.063 0.000 1.232 215 E HN 0.315 nan 8.360 nan 0.000 0.442 216 F N 1.317 121.371 119.950 0.174 0.000 2.427 216 F HA 0.347 4.844 4.527 -0.050 0.000 0.352 216 F C 1.490 177.274 175.800 -0.026 0.000 1.100 216 F CA -0.331 57.761 58.000 0.153 0.000 1.191 216 F CB 1.035 40.119 39.000 0.141 0.000 1.128 216 F HN 0.439 nan 8.300 nan 0.000 0.533 217 R N 0.283 120.742 120.500 -0.068 0.000 2.446 217 R HA 0.177 4.486 4.340 -0.052 0.000 0.254 217 R C -0.496 175.476 176.300 -0.548 0.000 0.918 217 R CA -0.010 55.946 56.100 -0.240 0.000 1.069 217 R CB 0.517 30.748 30.300 -0.116 0.000 1.194 217 R HN 0.566 nan 8.270 nan 0.000 0.534 218 D N -1.090 118.929 120.400 -0.635 0.000 2.713 218 D HA 0.007 4.616 4.640 -0.052 0.000 0.306 218 D C -1.452 174.808 176.300 -0.067 0.000 1.299 218 D CA -0.811 52.978 54.000 -0.352 0.000 0.823 218 D CB 0.957 41.703 40.800 -0.090 0.000 1.353 218 D HN -0.012 nan 8.370 nan 0.000 0.447 219 H N -0.035 119.085 119.070 0.082 0.000 3.125 219 H HA 0.331 4.855 4.556 -0.053 0.000 0.310 219 H C -0.836 174.573 175.328 0.135 0.000 0.980 219 H CA 0.761 56.904 56.048 0.158 0.000 1.422 219 H CB 0.259 30.115 29.762 0.156 0.000 1.432 219 H HN -0.065 nan 8.280 nan 0.000 0.577 220 V N 6.202 125.971 119.914 -0.242 0.000 2.409 220 V HA 0.550 4.639 4.120 -0.052 0.000 0.290 220 V C 0.656 176.424 176.094 -0.543 0.000 1.017 220 V CA 0.252 62.509 62.300 -0.073 0.000 0.841 220 V CB 1.244 33.303 31.823 0.392 0.000 1.003 220 V HN 1.050 nan 8.190 nan 0.000 0.426 221 G N 2.260 110.686 108.800 -0.625 0.000 3.058 221 G HA2 0.506 4.435 3.960 -0.052 0.000 0.282 221 G HA3 0.506 4.435 3.960 -0.052 0.000 0.282 221 G C 0.765 175.311 174.900 -0.589 0.000 1.248 221 G CA 0.233 44.940 45.100 -0.654 0.000 0.822 221 G HN 0.816 nan 8.290 nan 0.000 0.579 222 V N -0.411 119.110 119.914 -0.654 0.000 3.078 222 V HA -0.019 4.070 4.120 -0.052 0.000 0.265 222 V C 2.259 177.804 176.094 -0.914 0.000 1.122 222 V CA 2.253 63.931 62.300 -1.037 0.000 1.141 222 V CB -0.607 30.374 31.823 -1.403 0.000 0.735 222 V HN 0.755 nan 8.190 nan 0.000 0.498 223 E N 2.942 122.749 120.200 -0.655 0.000 2.273 223 E HA -0.275 4.044 4.350 -0.052 0.000 0.198 223 E C 2.008 178.199 176.600 -0.682 0.000 1.002 223 E CA 2.296 58.272 56.400 -0.707 0.000 0.828 223 E CB -0.693 28.206 29.700 -1.334 0.000 0.747 223 E HN 0.884 nan 8.360 nan 0.000 0.491 224 I N -1.474 118.635 120.570 -0.769 0.000 3.251 224 I HA 0.146 4.285 4.170 -0.052 0.000 0.277 224 I C 0.843 176.436 176.117 -0.873 0.000 1.268 224 I CA -0.181 60.551 61.300 -0.946 0.000 1.449 224 I CB -0.068 37.244 38.000 -1.147 0.000 1.083 224 I HN -0.147 nan 8.210 nan 0.000 0.464 225 L N 1.649 122.409 121.223 -0.772 0.000 2.371 225 L HA 0.516 4.825 4.340 -0.052 0.000 0.272 225 L C 0.202 176.900 176.870 -0.286 0.000 1.124 225 L CA 0.089 54.495 54.840 -0.724 0.000 0.816 225 L CB 1.273 42.529 42.059 -1.339 0.000 1.129 225 L HN 0.203 nan 8.230 nan 0.000 0.448 226 T N 1.423 115.971 114.554 -0.009 0.000 2.676 226 T HA 0.216 4.535 4.350 -0.052 0.000 0.308 226 T C -2.426 172.537 174.700 0.438 0.000 1.740 226 T CA -0.604 61.646 62.100 0.249 0.000 0.982 226 T CB 1.381 70.343 68.868 0.158 0.000 1.724 226 T HN 0.192 nan 8.240 nan 0.000 0.497 227 P HA 0.186 nan 4.420 nan 0.000 0.217 227 P C -0.360 177.083 177.300 0.239 0.000 1.150 227 P CA 0.605 63.871 63.100 0.276 0.000 0.832 227 P CB 0.191 31.998 31.700 0.178 0.000 0.787 228 L N -0.873 120.489 121.223 0.232 0.000 2.505 228 L HA 0.513 4.822 4.340 -0.052 0.000 0.266 228 L C -1.502 175.493 176.870 0.209 0.000 0.954 228 L CA -1.262 53.673 54.840 0.158 0.000 0.852 228 L CB 0.981 43.116 42.059 0.128 0.000 1.282 228 L HN -0.152 nan 8.230 nan 0.000 0.403 229 F N 2.262 122.254 119.950 0.070 0.000 2.599 229 F HA 1.025 5.519 4.527 -0.054 0.000 0.311 229 F C -0.016 175.773 175.800 -0.017 0.000 1.076 229 F CA -0.483 57.514 58.000 -0.004 0.000 0.937 229 F CB 1.593 40.541 39.000 -0.085 0.000 1.282 229 F HN 0.639 nan 8.300 nan 0.000 0.460 230 G N 0.101 108.951 108.800 0.084 0.000 2.685 230 G HA2 0.630 4.559 3.960 -0.052 0.000 0.298 230 G HA3 0.630 4.559 3.960 -0.052 0.000 0.298 230 G C -1.779 173.249 174.900 0.213 0.000 1.277 230 G CA -1.131 43.989 45.100 0.033 0.000 0.986 230 G HN 0.758 nan 8.290 nan 0.000 0.487 231 T N 0.949 115.662 114.554 0.265 0.000 2.848 231 T HA 0.422 4.741 4.350 -0.052 0.000 0.285 231 T C 0.141 174.971 174.700 0.218 0.000 0.995 231 T CA -0.332 61.849 62.100 0.135 0.000 0.970 231 T CB 1.303 70.196 68.868 0.043 0.000 0.976 231 T HN 0.347 nan 8.240 nan 0.000 0.441 232 L N 3.228 124.497 121.223 0.076 0.000 2.499 232 L HA 0.189 4.498 4.340 -0.052 0.000 0.273 232 L C 0.885 177.899 176.870 0.239 0.000 1.195 232 L CA -0.377 54.521 54.840 0.097 0.000 0.882 232 L CB 0.018 42.074 42.059 -0.004 0.000 1.133 232 L HN 0.713 nan 8.230 nan 0.000 0.483 233 H N 5.881 125.094 119.070 0.239 0.000 2.848 233 H HA 0.073 4.599 4.556 -0.049 0.000 0.341 233 H C -1.530 174.000 175.328 0.338 0.000 1.060 233 H CA -1.233 55.004 56.048 0.315 0.000 1.444 233 H CB 1.203 31.274 29.762 0.515 0.000 1.446 233 H HN 0.344 nan 8.280 nan 0.000 0.583 234 P HA -0.046 nan 4.420 nan 0.000 0.236 234 P C 0.605 178.113 177.300 0.347 0.000 1.177 234 P CA 0.614 63.943 63.100 0.382 0.000 0.773 234 P CB 0.498 32.142 31.700 -0.093 0.000 0.878 235 S N -1.272 114.632 115.700 0.340 0.000 2.527 235 S HA 0.143 4.582 4.470 -0.052 0.000 0.222 235 S C 0.915 175.224 174.600 -0.484 0.000 0.985 235 S CA 0.560 58.614 58.200 -0.243 0.000 0.921 235 S CB -0.547 62.281 63.200 -0.620 0.000 0.772 235 S HN 0.185 nan 8.310 nan 0.000 0.529 236 F N -0.663 119.366 119.950 0.132 0.000 2.798 236 F HA 0.228 4.718 4.527 -0.062 0.000 0.328 236 F C 1.363 177.289 175.800 0.209 0.000 1.098 236 F CA -0.928 57.118 58.000 0.076 0.000 1.172 236 F CB 0.015 38.971 39.000 -0.075 0.000 1.072 236 F HN 0.242 nan 8.300 nan 0.000 0.555 237 Y N -1.016 119.503 120.300 0.366 0.000 2.421 237 Y HA 0.171 4.750 4.550 0.048 0.000 0.292 237 Y C 1.890 178.008 175.900 0.363 0.000 1.136 237 Y CA 1.112 59.433 58.100 0.368 0.000 1.255 237 Y CB -1.114 37.548 38.460 0.337 0.000 0.991 237 Y HN -0.028 nan 8.280 nan 0.000 0.552 238 G N -0.064 108.549 108.800 -0.312 0.000 3.088 238 G HA2 0.143 4.072 3.960 -0.052 0.000 0.217 238 G HA3 0.143 4.072 3.960 -0.052 0.000 0.217 238 G C -0.048 174.849 174.900 -0.005 0.000 1.159 238 G CA -0.106 44.880 45.100 -0.189 0.000 0.760 238 G HN 0.276 nan 8.290 nan 0.000 0.550 239 S N 0.387 116.161 115.700 0.124 0.000 2.585 239 S HA 0.507 4.946 4.470 -0.052 0.000 0.277 239 S C 0.615 175.211 174.600 -0.007 0.000 1.241 239 S CA -0.550 57.718 58.200 0.113 0.000 1.041 239 S CB 1.588 64.945 63.200 0.263 0.000 0.987 239 S HN 0.488 nan 8.310 nan 0.000 0.512 240 S N 1.730 117.340 115.700 -0.151 0.000 2.600 240 S HA 0.151 4.590 4.470 -0.052 0.000 0.265 240 S C 1.203 175.327 174.600 -0.793 0.000 1.325 240 S CA -0.607 57.397 58.200 -0.327 0.000 1.002 240 S CB 0.405 63.482 63.200 -0.204 0.000 0.921 240 S HN 0.807 nan 8.310 nan 0.000 0.554 241 R N 0.666 120.612 120.500 -0.923 0.000 2.148 241 R HA 0.056 4.365 4.340 -0.052 0.000 0.227 241 R C 1.494 177.362 176.300 -0.720 0.000 1.103 241 R CA 1.070 56.358 56.100 -1.353 0.000 0.983 241 R CB -0.412 29.546 30.300 -0.572 0.000 0.874 241 R HN 0.654 nan 8.270 nan 0.000 0.451 242 E N 1.042 121.004 120.200 -0.396 0.000 2.274 242 E HA -0.049 4.270 4.350 -0.052 0.000 0.194 242 E C 1.791 178.280 176.600 -0.186 0.000 0.996 242 E CA 1.087 57.362 56.400 -0.207 0.000 0.840 242 E CB 0.146 29.775 29.700 -0.119 0.000 0.772 242 E HN 0.542 nan 8.360 nan 0.000 0.491 243 A N 0.539 123.216 122.820 -0.237 0.000 2.119 243 A HA 0.030 4.319 4.320 -0.052 0.000 0.216 243 A C 0.935 178.481 177.584 -0.064 0.000 1.152 243 A CA -0.140 51.846 52.037 -0.085 0.000 0.708 243 A CB -0.377 18.620 19.000 -0.006 0.000 0.805 243 A HN 0.103 nan 8.150 nan 0.000 0.460 244 F N 1.250 120.962 119.950 -0.397 0.000 2.607 244 F HA 0.032 4.520 4.527 -0.065 0.000 0.374 244 F C 1.540 176.864 175.800 -0.792 0.000 1.104 244 F CA 0.339 57.795 58.000 -0.906 0.000 1.296 244 F CB 0.663 39.003 39.000 -1.100 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.143 115.163 114.554 -0.890 0.000 3.535 245 T HA 0.163 4.482 4.350 -0.052 0.000 0.238 245 T C -0.055 174.703 174.700 0.097 0.000 0.909 245 T CA -0.390 61.529 62.100 -0.303 0.000 0.928 245 T CB -1.235 67.540 68.868 -0.155 0.000 1.134 245 T HN 0.345 nan 8.240 nan 0.000 0.627 246 Y N 0.924 121.329 120.300 0.175 0.000 2.546 246 Y HA 0.172 4.700 4.550 -0.037 0.000 0.351 246 Y C 1.181 177.170 175.900 0.150 0.000 1.266 246 Y CA -1.145 57.086 58.100 0.217 0.000 1.487 246 Y CB 0.397 38.936 38.460 0.133 0.000 1.365 246 Y HN 0.238 nan 8.280 nan 0.000 0.642 247 E N 1.674 122.046 120.200 0.287 0.000 2.351 247 E HA 0.017 4.336 4.350 -0.052 0.000 0.266 247 E C -0.116 176.617 176.600 0.222 0.000 1.031 247 E CA -0.032 56.466 56.400 0.163 0.000 0.911 247 E CB 0.484 30.216 29.700 0.053 0.000 0.986 247 E HN 0.405 nan 8.360 nan 0.000 0.446 248 R N 3.942 124.578 120.500 0.228 0.000 2.437 248 R HA 0.195 4.504 4.340 -0.052 0.000 0.257 248 R C -0.122 176.360 176.300 0.303 0.000 0.927 248 R CA -0.118 56.176 56.100 0.323 0.000 1.078 248 R CB 0.153 30.581 30.300 0.212 0.000 1.161 248 R HN 0.382 nan 8.270 nan 0.000 0.529 249 R N 1.925 122.516 120.500 0.152 0.000 2.248 249 R HA 0.161 4.470 4.340 -0.052 0.000 0.328 249 R C -1.698 174.460 176.300 -0.237 0.000 1.067 249 R CA -1.607 54.470 56.100 -0.038 0.000 0.924 249 R CB 0.649 30.934 30.300 -0.025 0.000 1.013 249 R HN -0.172 nan 8.270 nan 0.000 0.454 250 P HA -0.143 nan 4.420 nan 0.000 0.223 250 P C 0.372 177.475 177.300 -0.329 0.000 1.144 250 P CA 0.964 63.508 63.100 -0.927 0.000 0.783 250 P CB 0.339 31.496 31.700 -0.905 0.000 0.771 251 Q N -1.009 118.680 119.800 -0.185 0.000 2.488 251 Q HA 0.031 4.340 4.340 -0.052 0.000 0.211 251 Q C 0.870 176.852 176.000 -0.030 0.000 0.967 251 Q CA 0.480 56.230 55.803 -0.087 0.000 0.926 251 Q CB -0.345 28.357 28.738 -0.061 0.000 0.992 251 Q HN 0.107 nan 8.270 nan 0.000 0.506 252 S N -0.492 115.203 115.700 -0.008 0.000 2.525 252 S HA 0.122 4.561 4.470 -0.052 0.000 0.290 252 S C 0.761 175.407 174.600 0.076 0.000 1.152 252 S CA -0.709 57.518 58.200 0.046 0.000 1.072 252 S CB 0.965 64.191 63.200 0.042 0.000 1.027 252 S HN 0.028 nan 8.310 nan 0.000 0.500 253 Q N 2.895 122.760 119.800 0.108 0.000 2.297 253 Q HA -0.041 4.268 4.340 -0.052 0.000 0.208 253 Q C 1.834 177.878 176.000 0.073 0.000 0.981 253 Q CA 1.623 57.501 55.803 0.126 0.000 0.876 253 Q CB -0.738 28.108 28.738 0.180 0.000 0.921 253 Q HN 0.798 nan 8.270 nan 0.000 0.446 254 A N -0.455 122.315 122.820 -0.083 0.000 2.251 254 A HA -0.026 4.263 4.320 -0.052 0.000 0.209 254 A C 0.296 177.837 177.584 -0.072 0.000 1.187 254 A CA -0.462 51.428 52.037 -0.245 0.000 0.823 254 A CB -0.520 18.056 19.000 -0.706 0.000 0.846 254 A HN 0.278 nan 8.150 nan 0.000 0.486 255 Y N 0.823 121.065 120.300 -0.096 0.000 2.717 255 Y HA 0.320 4.840 4.550 -0.050 0.000 0.330 255 Y C -0.309 175.539 175.900 -0.087 0.000 1.217 255 Y CA -0.270 57.792 58.100 -0.062 0.000 1.506 255 Y CB -0.015 38.423 38.460 -0.036 0.000 1.268 255 Y HN 0.205 nan 8.280 nan 0.000 0.561 256 I N 9.513 129.717 120.570 -0.609 0.000 2.447 256 I HA 0.310 4.449 4.170 -0.052 0.000 0.287 256 I C -2.324 173.339 176.117 -0.757 0.000 1.023 256 I CA -2.324 58.553 61.300 -0.705 0.000 1.083 256 I CB 1.852 39.468 38.000 -0.640 0.000 1.245 256 I HN 0.523 nan 8.210 nan 0.000 0.434 257 P HA 0.063 nan 4.420 nan 0.000 0.270 257 P C 0.329 177.572 177.300 -0.095 0.000 1.223 257 P CA -0.363 62.524 63.100 -0.354 0.000 0.785 257 P CB 0.611 32.191 31.700 -0.200 0.000 0.923 258 K N 1.553 121.960 120.400 0.011 0.000 2.152 258 K HA -0.140 4.149 4.320 -0.052 0.000 0.206 258 K C 0.942 177.552 176.600 0.016 0.000 1.048 258 K CA 1.646 57.954 56.287 0.036 0.000 0.933 258 K CB -0.638 31.883 32.500 0.035 0.000 0.721 258 K HN 0.637 nan 8.250 nan 0.000 0.447 259 D N 0.132 120.533 120.400 0.001 0.000 2.339 259 D HA 0.012 4.621 4.640 -0.052 0.000 0.217 259 D C 0.011 176.307 176.300 -0.007 0.000 1.050 259 D CA 0.071 54.066 54.000 -0.008 0.000 0.856 259 D CB 0.313 41.107 40.800 -0.009 0.000 0.922 259 D HN 0.187 nan 8.370 nan 0.000 0.518 260 E N 0.002 120.202 120.200 0.000 0.000 2.299 260 E HA 0.614 4.933 4.350 -0.052 0.000 0.265 260 E C -0.312 176.347 176.600 0.098 0.000 0.911 260 E CA -1.035 55.360 56.400 -0.008 0.000 0.789 260 E CB 2.351 31.992 29.700 -0.098 0.000 1.246 260 E HN 0.174 nan 8.360 nan 0.000 0.427 261 G N 1.566 110.416 108.800 0.084 0.000 2.653 261 G HA2 -0.081 3.848 3.960 -0.052 0.000 0.656 261 G HA3 -0.081 3.848 3.960 -0.052 0.000 0.656 261 G C -0.574 174.452 174.900 0.211 0.000 1.419 261 G CA -0.705 44.544 45.100 0.248 0.000 0.862 261 G HN 0.514 nan 8.290 nan 0.000 0.639 262 D N 0.137 120.626 120.400 0.149 0.000 2.414 262 D HA 0.257 4.866 4.640 -0.052 0.000 0.237 262 D C 0.674 176.745 176.300 -0.382 0.000 0.975 262 D CA 1.310 55.248 54.000 -0.104 0.000 0.917 262 D CB 0.375 41.210 40.800 0.059 0.000 1.061 262 D HN 0.336 nan 8.370 nan 0.000 0.480 263 F N -1.403 118.642 119.950 0.159 0.000 2.685 263 F HA 0.322 4.810 4.527 -0.065 0.000 0.315 263 F C -1.056 174.293 175.800 -0.752 0.000 1.126 263 F CA -1.358 56.503 58.000 -0.231 0.000 0.950 263 F CB 1.756 40.458 39.000 -0.497 0.000 1.360 263 F HN -0.308 nan 8.300 nan 0.000 0.469 264 Y N 1.776 121.454 120.300 -1.037 0.000 2.369 264 Y HA 0.497 5.020 4.550 -0.045 0.000 0.337 264 Y C -1.272 174.401 175.900 -0.377 0.000 0.961 264 Y CA -1.032 56.524 58.100 -0.907 0.000 1.186 264 Y CB 0.318 37.919 38.460 -1.432 0.000 1.139 264 Y HN 0.365 nan 8.280 nan 0.000 0.494 265 Y N 5.564 125.644 120.300 -0.365 0.000 2.320 265 Y HA 0.370 4.896 4.550 -0.040 0.000 0.324 265 Y C 0.317 176.139 175.900 -0.129 0.000 1.190 265 Y CA -0.839 57.191 58.100 -0.116 0.000 1.215 265 Y CB 1.112 39.547 38.460 -0.042 0.000 1.221 265 Y HN 0.534 nan 8.280 nan 0.000 0.486 266 M N 1.203 120.954 119.600 0.251 0.000 2.318 266 M HA 0.370 4.819 4.480 -0.052 0.000 0.347 266 M C 1.166 177.605 176.300 0.231 0.000 1.175 266 M CA -0.033 55.401 55.300 0.224 0.000 1.075 266 M CB 1.238 33.897 32.600 0.097 0.000 1.614 266 M HN 0.965 nan 8.290 nan 0.000 0.456 267 G N 1.715 110.639 108.800 0.206 0.000 2.598 267 G HA2 -0.032 3.897 3.960 -0.052 0.000 0.215 267 G HA3 -0.032 3.897 3.960 -0.052 0.000 0.215 267 G C 0.963 176.073 174.900 0.350 0.000 1.131 267 G CA 0.761 46.012 45.100 0.251 0.000 0.785 267 G HN 0.840 nan 8.290 nan 0.000 0.539 268 A N -0.595 122.384 122.820 0.265 0.000 2.206 268 A HA 0.511 4.800 4.320 -0.052 0.000 0.211 268 A C 0.331 178.116 177.584 0.335 0.000 1.158 268 A CA 0.052 52.222 52.037 0.222 0.000 0.761 268 A CB -0.152 18.924 19.000 0.126 0.000 0.801 268 A HN 0.422 nan 8.150 nan 0.000 0.473 269 F N 0.262 120.355 119.950 0.237 0.000 3.055 269 F HA 0.455 4.952 4.527 -0.051 0.000 0.358 269 F C -1.371 174.578 175.800 0.248 0.000 1.262 269 F CA -1.524 56.599 58.000 0.206 0.000 1.172 269 F CB 0.878 40.059 39.000 0.303 0.000 1.503 269 F HN 0.183 nan 8.300 nan 0.000 0.621 270 F N 3.243 123.401 119.950 0.346 0.000 2.715 270 F HA 1.037 5.532 4.527 -0.053 0.000 0.318 270 F C -0.444 175.023 175.800 -0.556 0.000 1.141 270 F CA -0.674 57.218 58.000 -0.178 0.000 0.950 270 F CB 1.567 40.465 39.000 -0.170 0.000 1.374 270 F HN 0.571 nan 8.300 nan 0.000 0.477 271 G N -0.959 107.162 108.800 -1.132 0.000 2.335 271 G HA2 0.671 4.600 3.960 -0.052 0.000 0.291 271 G HA3 0.671 4.600 3.960 -0.052 0.000 0.291 271 G C -0.876 173.642 174.900 -0.636 0.000 1.261 271 G CA 0.089 44.715 45.100 -0.789 0.000 0.871 271 G HN 2.155 nan 8.290 nan 0.000 0.491 272 G N -1.327 107.470 108.800 -0.006 0.000 2.351 272 G HA2 0.617 4.546 3.960 -0.052 0.000 0.279 272 G HA3 0.617 4.546 3.960 -0.052 0.000 0.279 272 G C 0.057 175.187 174.900 0.384 0.000 1.297 272 G CA 0.863 46.117 45.100 0.256 0.000 0.886 272 G HN 2.154 nan 8.290 nan 0.000 0.493 273 S N -0.654 115.203 115.700 0.262 0.000 2.584 273 S HA 0.386 4.825 4.470 -0.052 0.000 0.270 273 S C 1.616 176.206 174.600 -0.017 0.000 1.346 273 S CA 0.254 58.445 58.200 -0.016 0.000 1.018 273 S CB 1.475 64.611 63.200 -0.106 0.000 0.899 273 S HN 1.364 nan 8.310 nan 0.000 0.542 274 V N 1.872 121.735 119.914 -0.086 0.000 2.324 274 V HA -0.249 3.840 4.120 -0.052 0.000 0.250 274 V C 2.939 178.992 176.094 -0.068 0.000 1.060 274 V CA 2.495 64.753 62.300 -0.070 0.000 1.042 274 V CB -1.262 30.490 31.823 -0.117 0.000 0.650 274 V HN 1.022 nan 8.190 nan 0.000 0.450 275 Q N -0.478 119.279 119.800 -0.072 0.000 2.050 275 Q HA -0.240 4.069 4.340 -0.052 0.000 0.202 275 Q C 2.277 178.255 176.000 -0.036 0.000 0.980 275 Q CA 1.793 57.561 55.803 -0.057 0.000 0.840 275 Q CB -0.077 28.631 28.738 -0.051 0.000 0.898 275 Q HN 0.592 nan 8.270 nan 0.000 0.424 276 E N -0.300 119.895 120.200 -0.009 0.000 2.204 276 E HA -0.114 4.205 4.350 -0.052 0.000 0.194 276 E C 2.031 178.621 176.600 -0.017 0.000 0.989 276 E CA 0.815 57.221 56.400 0.010 0.000 0.824 276 E CB 0.041 29.774 29.700 0.056 0.000 0.756 276 E HN 0.260 nan 8.360 nan 0.000 0.477 277 V N 1.189 121.099 119.914 -0.006 0.000 2.591 277 V HA -0.197 3.893 4.120 -0.052 0.000 0.249 277 V C 2.324 178.395 176.094 -0.040 0.000 1.053 277 V CA 1.202 63.503 62.300 0.002 0.000 1.068 277 V CB -0.381 31.479 31.823 0.062 0.000 0.689 277 V HN 0.209 nan 8.190 nan 0.000 0.462 278 Q N -0.058 119.710 119.800 -0.053 0.000 2.030 278 Q HA -0.242 4.067 4.340 -0.052 0.000 0.204 278 Q C 2.504 178.445 176.000 -0.098 0.000 0.986 278 Q CA 1.942 57.702 55.803 -0.072 0.000 0.843 278 Q CB -0.220 28.471 28.738 -0.078 0.000 0.904 278 Q HN 0.561 nan 8.270 nan 0.000 0.420 279 R N 0.279 120.719 120.500 -0.101 0.000 2.075 279 R HA -0.098 4.211 4.340 -0.052 0.000 0.232 279 R C 2.401 178.526 176.300 -0.291 0.000 1.126 279 R CA 1.053 57.080 56.100 -0.120 0.000 0.963 279 R CB -0.389 29.878 30.300 -0.056 0.000 0.858 279 R HN 0.260 nan 8.270 nan 0.000 0.435 280 L N 0.869 121.810 121.223 -0.471 0.000 2.017 280 L HA -0.179 4.130 4.340 -0.052 0.000 0.208 280 L C 2.373 178.848 176.870 -0.657 0.000 1.073 280 L CA 2.079 56.280 54.840 -1.065 0.000 0.745 280 L CB -0.488 41.122 42.059 -0.748 0.000 0.894 280 L HN 0.333 nan 8.230 nan 0.000 0.432 281 T N -2.824 111.530 114.554 -0.334 0.000 2.857 281 T HA -0.224 4.095 4.350 -0.052 0.000 0.266 281 T C 1.957 176.576 174.700 -0.135 0.000 1.048 281 T CA 1.128 63.106 62.100 -0.204 0.000 1.139 281 T CB -0.412 68.412 68.868 -0.073 0.000 0.874 281 T HN 0.369 nan 8.240 nan 0.000 0.455 282 R N 1.588 122.018 120.500 -0.117 0.000 2.073 282 R HA 0.047 4.356 4.340 -0.052 0.000 0.234 282 R C 2.703 178.961 176.300 -0.070 0.000 1.134 282 R CA 1.555 57.626 56.100 -0.048 0.000 0.952 282 R CB -0.887 29.382 30.300 -0.051 0.000 0.850 282 R HN 0.454 nan 8.270 nan 0.000 0.433 283 A N 0.174 122.911 122.820 -0.137 0.000 1.877 283 A HA -0.171 4.118 4.320 -0.052 0.000 0.216 283 A C 2.500 180.035 177.584 -0.081 0.000 1.186 283 A CA 1.589 53.584 52.037 -0.071 0.000 0.620 283 A CB -0.986 18.039 19.000 0.041 0.000 0.822 283 A HN 0.613 nan 8.150 nan 0.000 0.443 284 C N -1.732 117.467 119.300 -0.168 0.000 2.429 284 C HA -0.069 4.360 4.460 -0.052 0.000 0.277 284 C C 2.654 177.552 174.990 -0.154 0.000 1.262 284 C CA 1.260 60.192 59.018 -0.144 0.000 1.733 284 C CB -1.469 26.157 27.740 -0.190 0.000 2.010 284 C HN 0.828 nan 8.230 nan 0.000 0.483 285 H N 1.125 120.076 119.070 -0.199 0.000 2.319 285 H HA -0.136 4.389 4.556 -0.052 0.000 0.299 285 H C 2.208 177.441 175.328 -0.158 0.000 1.092 285 H CA 2.032 57.975 56.048 -0.175 0.000 1.302 285 H CB -0.405 29.279 29.762 -0.130 0.000 1.373 285 H HN 0.543 nan 8.280 nan 0.000 0.497 286 Q N -0.447 119.201 119.800 -0.253 0.000 2.079 286 Q HA -0.069 4.240 4.340 -0.052 0.000 0.200 286 Q C 2.560 178.436 176.000 -0.206 0.000 0.974 286 Q CA 1.167 56.806 55.803 -0.273 0.000 0.840 286 Q CB -0.138 28.511 28.738 -0.148 0.000 0.898 286 Q HN 0.591 nan 8.270 nan 0.000 0.430 287 A N 0.829 123.558 122.820 -0.151 0.000 1.933 287 A HA -0.169 4.120 4.320 -0.052 0.000 0.218 287 A C 2.043 179.503 177.584 -0.208 0.000 1.175 287 A CA 1.340 53.321 52.037 -0.093 0.000 0.628 287 A CB -0.445 18.596 19.000 0.069 0.000 0.814 287 A HN 0.286 nan 8.150 nan 0.000 0.444 288 M N -1.297 118.047 119.600 -0.427 0.000 2.254 288 M HA -0.061 4.388 4.480 -0.052 0.000 0.265 288 M C 2.296 178.471 176.300 -0.208 0.000 1.066 288 M CA 1.285 56.351 55.300 -0.390 0.000 1.123 288 M CB -0.378 31.997 32.600 -0.374 0.000 1.388 288 M HN 0.410 nan 8.290 nan 0.000 0.425 289 M N -0.584 118.869 119.600 -0.246 0.000 2.132 289 M HA -0.157 4.292 4.480 -0.052 0.000 0.263 289 M C 2.171 178.389 176.300 -0.135 0.000 1.065 289 M CA 1.177 56.351 55.300 -0.210 0.000 1.122 289 M CB -0.429 31.991 32.600 -0.301 0.000 1.365 289 M HN 0.108 nan 8.290 nan 0.000 0.411 290 V N 0.619 120.464 119.914 -0.115 0.000 2.287 290 V HA -0.295 3.794 4.120 -0.052 0.000 0.248 290 V C 1.757 177.830 176.094 -0.035 0.000 1.053 290 V CA 2.050 64.313 62.300 -0.061 0.000 1.027 290 V CB -0.741 31.060 31.823 -0.037 0.000 0.646 290 V HN 0.387 nan 8.190 nan 0.000 0.447 291 D N -0.623 119.770 120.400 -0.013 0.000 2.104 291 D HA -0.220 4.389 4.640 -0.052 0.000 0.194 291 D C 2.191 178.480 176.300 -0.018 0.000 0.994 291 D CA 1.643 55.654 54.000 0.019 0.000 0.830 291 D CB -0.276 40.579 40.800 0.092 0.000 0.959 291 D HN 0.551 nan 8.370 nan 0.000 0.452 292 Q N 0.191 119.955 119.800 -0.060 0.000 2.061 292 Q HA -0.193 4.117 4.340 -0.052 0.000 0.204 292 Q C 2.064 178.022 176.000 -0.071 0.000 0.984 292 Q CA 1.830 57.578 55.803 -0.092 0.000 0.846 292 Q CB -0.158 28.502 28.738 -0.130 0.000 0.902 292 Q HN 0.226 nan 8.270 nan 0.000 0.421 293 A N 1.068 123.850 122.820 -0.064 0.000 1.948 293 A HA -0.197 4.092 4.320 -0.052 0.000 0.220 293 A C 1.588 179.152 177.584 -0.034 0.000 1.177 293 A CA 1.773 53.780 52.037 -0.050 0.000 0.636 293 A CB -0.488 18.483 19.000 -0.049 0.000 0.815 293 A HN 0.484 nan 8.150 nan 0.000 0.449 294 N N -0.828 117.856 118.700 -0.026 0.000 2.336 294 N HA 0.170 4.879 4.740 -0.052 0.000 0.189 294 N C 0.981 176.487 175.510 -0.008 0.000 1.113 294 N CA 0.931 53.972 53.050 -0.015 0.000 0.858 294 N CB 0.244 38.725 38.487 -0.009 0.000 0.970 294 N HN 0.641 nan 8.380 nan 0.000 0.471 295 G N 1.165 109.958 108.800 -0.011 0.000 2.225 295 G HA2 -0.261 3.668 3.960 -0.052 0.000 0.264 295 G HA3 -0.261 3.668 3.960 -0.052 0.000 0.264 295 G C -0.195 174.721 174.900 0.027 0.000 1.060 295 G CA -0.059 45.043 45.100 0.004 0.000 0.833 295 G HN 0.331 nan 8.290 nan 0.000 0.498 296 I N -0.368 120.219 120.570 0.027 0.000 2.466 296 I HA 0.488 4.627 4.170 -0.052 0.000 0.289 296 I C -0.342 175.822 176.117 0.079 0.000 1.026 296 I CA -0.954 60.377 61.300 0.052 0.000 1.078 296 I CB 2.130 40.153 38.000 0.039 0.000 1.249 296 I HN 0.127 nan 8.210 nan 0.000 0.429 297 E N 5.421 125.697 120.200 0.127 0.000 2.165 297 E HA 0.643 4.962 4.350 -0.052 0.000 0.266 297 E C -0.581 176.095 176.600 0.127 0.000 0.889 297 E CA -0.496 56.018 56.400 0.190 0.000 0.756 297 E CB 1.639 31.577 29.700 0.397 0.000 1.131 297 E HN 0.651 nan 8.360 nan 0.000 0.411 298 A N 3.689 126.587 122.820 0.130 0.000 2.466 298 A HA 0.083 4.372 4.320 -0.052 0.000 0.238 298 A C 1.382 178.872 177.584 -0.156 0.000 1.074 298 A CA 0.213 52.255 52.037 0.010 0.000 0.774 298 A CB 0.619 19.608 19.000 -0.018 0.000 1.015 298 A HN 0.823 nan 8.150 nan 0.000 0.498 299 V N 0.831 120.624 119.914 -0.202 0.000 2.324 299 V HA -0.207 3.882 4.120 -0.052 0.000 0.250 299 V C 1.101 176.635 176.094 -0.934 0.000 1.060 299 V CA 2.144 64.171 62.300 -0.454 0.000 1.042 299 V CB -0.405 31.242 31.823 -0.294 0.000 0.650 299 V HN 0.845 nan 8.190 nan 0.000 0.450 300 W N -0.790 120.364 121.300 -0.244 0.000 2.506 300 W HA 0.457 5.089 4.660 -0.046 0.000 0.394 300 W C 0.955 177.405 176.519 -0.116 0.000 0.920 300 W CA 0.054 57.279 57.345 -0.200 0.000 2.221 300 W CB -0.025 29.499 29.460 0.106 0.000 1.197 300 W HN 0.553 nan 8.180 nan 0.000 0.627 301 H N -0.890 118.341 119.070 0.269 0.000 1.452 301 H HA -0.338 4.187 4.556 -0.051 0.000 0.090 301 H C 1.519 177.030 175.328 0.305 0.000 0.731 301 H CA 1.496 57.702 56.048 0.263 0.000 1.901 301 H CB -1.094 28.810 29.762 0.238 0.000 2.257 301 H HN 0.162 nan 8.280 nan 0.000 0.961 302 D N 0.706 121.319 120.400 0.356 0.000 2.309 302 D HA -0.127 4.482 4.640 -0.052 0.000 0.212 302 D C 1.612 178.025 176.300 0.188 0.000 0.968 302 D CA 1.714 55.848 54.000 0.222 0.000 0.882 302 D CB -0.488 40.348 40.800 0.060 0.000 0.918 302 D HN 0.677 nan 8.370 nan 0.000 0.503 303 E N 0.335 120.674 120.200 0.233 0.000 2.106 303 E HA -0.146 4.173 4.350 -0.052 0.000 0.192 303 E C 1.593 178.274 176.600 0.136 0.000 0.984 303 E CA 1.015 57.517 56.400 0.169 0.000 0.806 303 E CB 0.056 29.907 29.700 0.252 0.000 0.750 303 E HN 0.167 nan 8.360 nan 0.000 0.458 304 S N -0.312 115.508 115.700 0.200 0.000 2.368 304 S HA -0.155 4.284 4.470 -0.052 0.000 0.225 304 S C 1.572 176.139 174.600 -0.055 0.000 1.030 304 S CA 1.352 59.612 58.200 0.100 0.000 0.999 304 S CB -0.355 62.858 63.200 0.021 0.000 0.844 304 S HN 0.459 nan 8.310 nan 0.000 0.459 305 H N 0.578 119.679 119.070 0.051 0.000 2.389 305 H HA 0.044 4.570 4.556 -0.050 0.000 0.299 305 H C 2.051 177.367 175.328 -0.019 0.000 1.081 305 H CA 1.196 57.252 56.048 0.013 0.000 1.345 305 H CB -0.261 29.500 29.762 -0.001 0.000 1.393 305 H HN 0.175 nan 8.280 nan 0.000 0.520 306 L N 0.681 121.922 121.223 0.030 0.000 2.012 306 L HA -0.199 4.110 4.340 -0.052 0.000 0.210 306 L C 1.749 178.610 176.870 -0.015 0.000 1.073 306 L CA 1.735 56.519 54.840 -0.093 0.000 0.748 306 L CB -0.495 41.435 42.059 -0.215 0.000 0.891 306 L HN 0.280 nan 8.230 nan 0.000 0.431 307 N N -0.328 118.365 118.700 -0.012 0.000 2.188 307 N HA -0.202 4.507 4.740 -0.052 0.000 0.184 307 N C 1.837 177.307 175.510 -0.067 0.000 1.018 307 N CA 1.208 54.265 53.050 0.013 0.000 0.858 307 N CB -0.065 38.408 38.487 -0.023 0.000 0.989 307 N HN 0.260 nan 8.380 nan 0.000 0.426 308 K N 0.868 121.214 120.400 -0.090 0.000 2.097 308 K HA -0.136 4.153 4.320 -0.052 0.000 0.206 308 K C 1.935 178.519 176.600 -0.027 0.000 1.049 308 K CA 0.984 57.201 56.287 -0.117 0.000 0.933 308 K CB -0.684 31.768 32.500 -0.079 0.000 0.717 308 K HN 0.192 nan 8.250 nan 0.000 0.442 309 Y N 0.514 120.779 120.300 -0.058 0.000 2.145 309 Y HA -0.083 4.435 4.550 -0.053 0.000 0.286 309 Y C 1.539 177.432 175.900 -0.013 0.000 1.145 309 Y CA 1.804 59.901 58.100 -0.004 0.000 1.148 309 Y CB 0.002 38.430 38.460 -0.053 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.482 120.757 121.223 0.028 0.000 2.376 310 L HA -0.126 4.183 4.340 -0.052 0.000 0.219 310 L C 2.162 178.969 176.870 -0.105 0.000 1.133 310 L CA 0.370 55.153 54.840 -0.095 0.000 0.816 310 L CB -0.417 41.464 42.059 -0.296 0.000 0.933 310 L HN 0.324 nan 8.230 nan 0.000 0.449 311 L N -0.275 120.887 121.223 -0.101 0.000 2.056 311 L HA -0.105 4.204 4.340 -0.052 0.000 0.207 311 L C 2.598 179.291 176.870 -0.296 0.000 1.078 311 L CA 1.670 56.407 54.840 -0.172 0.000 0.749 311 L CB -0.403 41.529 42.059 -0.212 0.000 0.901 311 L HN 0.076 nan 8.230 nan 0.000 0.433 312 R N -0.971 119.316 120.500 -0.355 0.000 2.173 312 R HA 0.135 4.444 4.340 -0.052 0.000 0.208 312 R C 0.048 175.895 176.300 -0.754 0.000 1.035 312 R CA 0.495 56.287 56.100 -0.514 0.000 1.004 312 R CB -0.651 29.339 30.300 -0.516 0.000 0.917 312 R HN 0.498 nan 8.270 nan 0.000 0.462 313 H N 0.380 119.147 119.070 -0.505 0.000 2.791 313 H HA 0.300 4.825 4.556 -0.052 0.000 0.272 313 H C -0.591 174.516 175.328 -0.368 0.000 1.188 313 H CA -0.419 55.340 56.048 -0.482 0.000 1.436 313 H CB 0.876 30.190 29.762 -0.747 0.000 1.467 313 H HN -0.245 nan 8.280 nan 0.000 0.500 314 K N 3.986 124.196 120.400 -0.317 0.000 2.270 314 K HA 0.158 4.447 4.320 -0.052 0.000 0.276 314 K C -2.303 174.267 176.600 -0.050 0.000 1.023 314 K CA -1.714 54.335 56.287 -0.397 0.000 0.955 314 K CB 0.614 32.420 32.500 -1.157 0.000 0.975 314 K HN 0.375 nan 8.250 nan 0.000 0.471 315 P HA -0.025 nan 4.420 nan 0.000 0.272 315 P C 0.370 177.924 177.300 0.424 0.000 1.223 315 P CA -0.058 63.184 63.100 0.237 0.000 0.784 315 P CB 0.648 32.446 31.700 0.163 0.000 0.923 316 T N -1.758 112.972 114.554 0.293 0.000 3.065 316 T HA 0.174 4.493 4.350 -0.052 0.000 0.252 316 T C 0.522 175.340 174.700 0.197 0.000 1.099 316 T CA 0.400 62.663 62.100 0.270 0.000 1.063 316 T CB 0.015 69.008 68.868 0.209 0.000 0.948 316 T HN 0.354 nan 8.240 nan 0.000 0.506 317 K N 0.364 120.873 120.400 0.181 0.000 2.508 317 K HA 0.691 4.980 4.320 -0.052 0.000 0.260 317 K C -1.846 174.801 176.600 0.079 0.000 0.949 317 K CA -0.915 55.409 56.287 0.062 0.000 0.834 317 K CB 3.204 35.660 32.500 -0.073 0.000 1.365 317 K HN -0.118 nan 8.250 nan 0.000 0.437 318 V N 3.082 122.980 119.914 -0.026 0.000 2.540 318 V HA 0.386 4.475 4.120 -0.052 0.000 0.302 318 V C -0.503 175.438 176.094 -0.255 0.000 1.035 318 V CA -0.944 61.329 62.300 -0.045 0.000 0.873 318 V CB 1.523 33.312 31.823 -0.057 0.000 0.992 318 V HN 0.548 nan 8.190 nan 0.000 0.428 319 L N 4.080 125.113 121.223 -0.315 0.000 2.326 319 L HA 0.475 4.784 4.340 -0.052 0.000 0.278 319 L C 0.967 177.576 176.870 -0.435 0.000 1.092 319 L CA -0.119 54.393 54.840 -0.547 0.000 0.810 319 L CB 1.567 43.115 42.059 -0.852 0.000 1.153 319 L HN 0.837 nan 8.230 nan 0.000 0.439 320 S N 2.585 117.946 115.700 -0.564 0.000 2.596 320 S HA 0.220 4.659 4.470 -0.052 0.000 0.260 320 S C -1.941 172.417 174.600 -0.404 0.000 1.336 320 S CA -0.998 56.691 58.200 -0.850 0.000 0.993 320 S CB 0.590 62.639 63.200 -1.919 0.000 0.923 320 S HN 0.460 nan 8.310 nan 0.000 0.567 321 P HA 0.074 nan 4.420 nan 0.000 0.242 321 P C 0.685 177.910 177.300 -0.125 0.000 1.197 321 P CA 0.528 63.563 63.100 -0.108 0.000 0.765 321 P CB -0.157 31.520 31.700 -0.038 0.000 0.936 322 E N -1.062 118.966 120.200 -0.288 0.000 2.171 322 E HA -0.222 4.097 4.350 -0.052 0.000 0.197 322 E C 0.910 177.350 176.600 -0.265 0.000 0.997 322 E CA 1.279 57.473 56.400 -0.344 0.000 0.810 322 E CB -0.590 28.880 29.700 -0.384 0.000 0.738 322 E HN 0.456 nan 8.360 nan 0.000 0.467 323 Y N -0.664 119.614 120.300 -0.038 0.000 2.546 323 Y HA 0.183 4.700 4.550 -0.055 0.000 0.287 323 Y C 0.373 176.502 175.900 0.381 0.000 1.158 323 Y CA 0.064 58.244 58.100 0.132 0.000 1.307 323 Y CB 0.629 38.996 38.460 -0.154 0.000 1.036 323 Y HN -0.041 nan 8.280 nan 0.000 0.532 324 L N -0.030 121.408 121.223 0.358 0.000 2.666 324 L HA 0.274 4.583 4.340 -0.052 0.000 0.258 324 L C -1.606 175.427 176.870 0.272 0.000 0.991 324 L CA -0.720 54.319 54.840 0.332 0.000 0.916 324 L CB 0.727 42.992 42.059 0.342 0.000 1.199 324 L HN 0.155 nan 8.230 nan 0.000 0.439 325 W N 3.690 124.921 121.300 -0.115 0.000 3.029 325 W HA 0.499 5.117 4.660 -0.070 0.000 0.339 325 W C -1.489 174.933 176.519 -0.162 0.000 1.198 325 W CA -0.597 56.666 57.345 -0.137 0.000 1.148 325 W CB 2.343 31.692 29.460 -0.186 0.000 1.451 325 W HN 0.457 nan 8.180 nan 0.000 0.564 326 D N 2.725 122.720 120.400 -0.675 0.000 2.421 326 D HA 0.083 4.692 4.640 -0.052 0.000 0.254 326 D C 0.433 176.486 176.300 -0.412 0.000 1.238 326 D CA -0.109 53.638 54.000 -0.422 0.000 0.919 326 D CB 1.768 42.337 40.800 -0.385 0.000 1.152 326 D HN 0.515 nan 8.370 nan 0.000 0.552 327 Q N 2.517 122.271 119.800 -0.077 0.000 2.172 327 Q HA -0.149 4.160 4.340 -0.052 0.000 0.200 327 Q C 1.598 177.623 176.000 0.042 0.000 0.964 327 Q CA 1.075 56.945 55.803 0.111 0.000 0.855 327 Q CB 0.354 29.182 28.738 0.150 0.000 0.918 327 Q HN 0.623 nan 8.270 nan 0.000 0.444 328 Q N -0.178 119.611 119.800 -0.018 0.000 2.079 328 Q HA -0.171 4.138 4.340 -0.052 0.000 0.200 328 Q C 1.601 177.582 176.000 -0.031 0.000 0.974 328 Q CA 1.127 56.926 55.803 -0.005 0.000 0.840 328 Q CB 0.139 28.868 28.738 -0.016 0.000 0.898 328 Q HN 0.370 nan 8.270 nan 0.000 0.430 329 L N -0.185 120.979 121.223 -0.099 0.000 2.270 329 L HA 0.011 4.320 4.340 -0.052 0.000 0.210 329 L C 1.609 178.411 176.870 -0.115 0.000 1.104 329 L CA 1.120 55.890 54.840 -0.116 0.000 0.804 329 L CB 0.123 42.084 42.059 -0.164 0.000 0.937 329 L HN 0.230 nan 8.230 nan 0.000 0.450 330 L N -2.280 118.855 121.223 -0.146 0.000 3.086 330 L HA 0.481 4.790 4.340 -0.052 0.000 0.274 330 L C 1.150 178.181 176.870 0.267 0.000 1.184 330 L CA 0.173 54.975 54.840 -0.064 0.000 1.002 330 L CB 0.159 41.889 42.059 -0.549 0.000 1.383 330 L HN 0.284 nan 8.230 nan 0.000 0.582 331 G N 0.799 109.759 108.800 0.267 0.000 2.562 331 G HA2 -0.329 3.600 3.960 -0.052 0.000 0.250 331 G HA3 -0.329 3.600 3.960 -0.052 0.000 0.250 331 G C -1.176 174.077 174.900 0.589 0.000 1.269 331 G CA 0.149 45.468 45.100 0.366 0.000 0.919 331 G HN 0.192 nan 8.290 nan 0.000 0.574 332 W N 2.675 124.123 121.300 0.246 0.000 2.330 332 W HA 0.584 5.209 4.660 -0.057 0.000 0.286 332 W C -2.248 174.303 176.519 0.054 0.000 1.019 332 W CA -2.348 55.064 57.345 0.112 0.000 1.485 332 W CB -0.218 29.276 29.460 0.058 0.000 1.457 332 W HN 0.598 nan 8.180 nan 0.000 0.359 333 P HA 0.270 nan 4.420 nan 0.000 0.272 333 P C 0.853 178.275 177.300 0.203 0.000 1.230 333 P CA 0.216 63.474 63.100 0.264 0.000 0.788 333 P CB 0.883 32.738 31.700 0.258 0.000 0.949 334 A N 1.631 124.513 122.820 0.105 0.000 1.940 334 A HA -0.167 4.122 4.320 -0.052 0.000 0.219 334 A C 1.827 179.435 177.584 0.040 0.000 1.176 334 A CA 2.164 54.224 52.037 0.038 0.000 0.631 334 A CB -1.684 17.321 19.000 0.008 0.000 0.814 334 A HN 0.513 nan 8.150 nan 0.000 0.446 335 V N -2.445 117.497 119.914 0.047 0.000 3.078 335 V HA 0.099 4.188 4.120 -0.052 0.000 0.265 335 V C 0.816 176.925 176.094 0.025 0.000 1.122 335 V CA 0.734 63.027 62.300 -0.011 0.000 1.141 335 V CB -1.112 30.703 31.823 -0.013 0.000 0.735 335 V HN 0.360 nan 8.190 nan 0.000 0.498 336 L N 1.077 122.330 121.223 0.050 0.000 2.272 336 L HA 0.477 4.787 4.340 -0.052 0.000 0.284 336 L C 1.441 178.435 176.870 0.207 0.000 1.045 336 L CA -0.323 54.528 54.840 0.018 0.000 0.842 336 L CB 1.180 43.023 42.059 -0.360 0.000 1.224 336 L HN 0.095 nan 8.230 nan 0.000 0.430 337 R N 1.421 122.017 120.500 0.159 0.000 2.153 337 R HA 0.080 4.389 4.340 -0.052 0.000 0.218 337 R C 0.008 176.464 176.300 0.260 0.000 1.072 337 R CA 0.807 57.012 56.100 0.176 0.000 0.990 337 R CB 0.256 30.602 30.300 0.078 0.000 0.889 337 R HN 0.493 nan 8.270 nan 0.000 0.452 338 K N 0.637 121.124 120.400 0.146 0.000 2.469 338 K HA 0.396 4.686 4.320 -0.052 0.000 0.254 338 K C -1.119 175.329 176.600 -0.252 0.000 0.939 338 K CA -0.586 55.737 56.287 0.060 0.000 0.812 338 K CB 2.517 35.016 32.500 -0.002 0.000 1.301 338 K HN -0.110 nan 8.250 nan 0.000 0.433 339 L N 3.946 124.881 121.223 -0.480 0.000 2.283 339 L HA 0.410 4.719 4.340 -0.052 0.000 0.281 339 L C 0.956 177.619 176.870 -0.346 0.000 1.033 339 L CA -0.362 54.099 54.840 -0.632 0.000 0.848 339 L CB 0.923 42.386 42.059 -0.993 0.000 1.226 339 L HN 0.550 nan 8.230 nan 0.000 0.429 340 R N 2.318 122.664 120.500 -0.258 0.000 2.128 340 R HA 0.158 4.467 4.340 -0.052 0.000 0.211 340 R C -0.336 175.988 176.300 0.040 0.000 1.067 340 R CA 0.706 56.721 56.100 -0.141 0.000 1.010 340 R CB 0.487 30.631 30.300 -0.260 0.000 0.922 340 R HN 0.301 nan 8.270 nan 0.000 0.457 341 F N 1.682 121.534 119.950 -0.163 0.000 2.730 341 F HA 0.292 4.787 4.527 -0.053 0.000 0.335 341 F C -1.016 174.707 175.800 -0.129 0.000 1.212 341 F CA -0.864 56.998 58.000 -0.230 0.000 1.016 341 F CB 1.595 40.481 39.000 -0.190 0.000 1.290 341 F HN -0.102 nan 8.300 nan 0.000 0.495 342 T N 2.399 116.695 114.554 -0.431 0.000 2.906 342 T HA 0.879 5.198 4.350 -0.052 0.000 0.295 342 T C -0.290 174.177 174.700 -0.388 0.000 1.075 342 T CA -0.750 61.171 62.100 -0.299 0.000 1.005 342 T CB 1.593 70.381 68.868 -0.134 0.000 1.136 342 T HN 0.908 nan 8.240 nan 0.000 0.498 343 A N 1.430 124.078 122.820 -0.286 0.000 2.445 343 A HA 0.562 4.851 4.320 -0.052 0.000 0.242 343 A C 0.285 177.777 177.584 -0.152 0.000 1.075 343 A CA -0.534 51.354 52.037 -0.248 0.000 0.777 343 A CB -0.093 18.785 19.000 -0.202 0.000 1.013 343 A HN 0.884 nan 8.150 nan 0.000 0.493 344 V N 5.398 125.241 119.914 -0.118 0.000 2.432 344 V HA 0.294 4.384 4.120 -0.052 0.000 0.275 344 V C -1.361 174.753 176.094 0.034 0.000 1.043 344 V CA -0.886 61.419 62.300 0.009 0.000 0.925 344 V CB 0.816 32.732 31.823 0.155 0.000 0.985 344 V HN 0.969 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.117 63.100 0.027 0.000 0.800 345 P CB 0.000 31.713 31.700 0.021 0.000 0.726