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 1is8_1_E DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.007 0.000 0.893 48 R CA 0.000 56.102 56.100 0.004 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.151 nan 4.420 nan 0.000 0.269 49 P C -0.615 176.695 177.300 0.017 0.000 1.209 49 P CA -0.457 62.656 63.100 0.021 0.000 0.776 49 P CB 0.771 32.478 31.700 0.013 0.000 0.876 50 R N 1.130 121.649 120.500 0.032 0.000 2.679 50 R HA 0.248 4.588 4.340 0.000 0.000 0.268 50 R C 0.295 176.606 176.300 0.019 0.000 1.044 50 R CA 0.134 56.248 56.100 0.023 0.000 1.105 50 R CB 0.298 30.626 30.300 0.047 0.000 0.989 50 R HN 0.759 nan 8.270 nan 0.000 0.447 51 S N 1.433 117.141 115.700 0.013 0.000 2.638 51 S HA 0.237 4.707 4.470 0.000 0.000 0.302 51 S C 0.446 175.055 174.600 0.015 0.000 1.096 51 S CA -1.042 57.164 58.200 0.011 0.000 0.953 51 S CB 1.827 65.031 63.200 0.007 0.000 1.107 51 S HN 0.630 nan 8.310 nan 0.000 0.503 52 E N 0.924 121.133 120.200 0.014 0.000 2.209 52 E HA -0.177 4.173 4.350 0.000 0.000 0.196 52 E C 1.662 178.273 176.600 0.019 0.000 0.993 52 E CA 1.230 57.641 56.400 0.018 0.000 0.819 52 E CB -0.193 29.517 29.700 0.016 0.000 0.745 52 E HN 0.888 nan 8.360 nan 0.000 0.477 53 E N 0.726 120.935 120.200 0.015 0.000 2.047 53 E HA -0.187 4.163 4.350 0.000 0.000 0.191 53 E C 1.248 177.858 176.600 0.016 0.000 0.987 53 E CA 1.193 57.602 56.400 0.015 0.000 0.799 53 E CB 0.135 29.841 29.700 0.010 0.000 0.752 53 E HN 0.083 nan 8.360 nan 0.000 0.449 54 D N 0.724 121.132 120.400 0.013 0.000 2.133 54 D HA -0.182 4.458 4.640 0.000 0.000 0.195 54 D C 1.679 177.991 176.300 0.019 0.000 0.997 54 D CA 0.974 54.981 54.000 0.011 0.000 0.840 54 D CB -0.495 40.308 40.800 0.006 0.000 0.947 54 D HN 0.214 nan 8.370 nan 0.000 0.452 55 N N 0.915 119.631 118.700 0.027 0.000 2.084 55 N HA -0.131 4.609 4.740 0.000 0.000 0.190 55 N C 1.667 177.205 175.510 0.045 0.000 1.030 55 N CA 0.836 53.909 53.050 0.038 0.000 0.849 55 N CB -0.281 38.231 38.487 0.042 0.000 1.012 55 N HN 0.457 nan 8.380 nan 0.000 0.423 56 E N 0.690 120.915 120.200 0.041 0.000 2.077 56 E HA -0.066 4.284 4.350 0.000 0.000 0.193 56 E C 2.041 178.670 176.600 0.049 0.000 0.989 56 E CA 0.618 57.047 56.400 0.048 0.000 0.800 56 E CB -0.136 29.586 29.700 0.036 0.000 0.746 56 E HN 0.316 nan 8.360 nan 0.000 0.452 57 L N 1.049 122.293 121.223 0.035 0.000 2.156 57 L HA -0.102 4.238 4.340 0.000 0.000 0.208 57 L C 1.935 178.823 176.870 0.030 0.000 1.095 57 L CA 0.677 55.535 54.840 0.030 0.000 0.770 57 L CB -0.300 41.770 42.059 0.018 0.000 0.914 57 L HN 0.134 nan 8.230 nan 0.000 0.439 58 N N -0.196 118.521 118.700 0.027 0.000 2.392 58 N HA -0.039 4.701 4.740 0.000 0.000 0.177 58 N C 1.817 177.343 175.510 0.028 0.000 1.066 58 N CA 0.324 53.385 53.050 0.019 0.000 0.895 58 N CB 0.278 38.770 38.487 0.009 0.000 0.988 58 N HN 0.139 nan 8.380 nan 0.000 0.457 59 L N 2.544 123.800 121.223 0.056 0.000 2.021 59 L HA -0.115 4.226 4.340 0.000 0.000 0.215 59 L C -0.903 175.995 176.870 0.046 0.000 1.074 59 L CA 2.245 57.132 54.840 0.079 0.000 0.760 59 L CB -1.357 40.791 42.059 0.149 0.000 0.889 59 L HN 0.032 nan 8.230 nan 0.000 0.433 60 P HA -0.114 nan 4.420 nan 0.000 0.216 60 P C 1.138 178.413 177.300 -0.043 0.000 1.150 60 P CA 1.444 64.578 63.100 0.057 0.000 0.837 60 P CB -0.158 31.606 31.700 0.107 0.000 0.786 61 N N -0.678 118.004 118.700 -0.030 0.000 2.106 61 N HA -0.078 4.662 4.740 0.000 0.000 0.188 61 N C 1.801 177.252 175.510 -0.098 0.000 1.029 61 N CA 1.126 54.142 53.050 -0.057 0.000 0.848 61 N CB -0.788 37.675 38.487 -0.040 0.000 1.007 61 N HN 0.180 nan 8.380 nan 0.000 0.423 62 L N 1.231 122.408 121.223 -0.078 0.000 1.994 62 L HA -0.152 4.188 4.340 0.000 0.000 0.208 62 L C 2.635 179.450 176.870 -0.092 0.000 1.071 62 L CA 1.295 56.089 54.840 -0.077 0.000 0.745 62 L CB -0.667 41.411 42.059 0.033 0.000 0.892 62 L HN 0.104 nan 8.230 nan 0.000 0.431 63 A N 0.084 122.782 122.820 -0.203 0.000 1.903 63 A HA -0.288 4.032 4.320 0.000 0.000 0.219 63 A C 2.512 179.872 177.584 -0.373 0.000 1.191 63 A CA 2.237 53.980 52.037 -0.491 0.000 0.638 63 A CB -0.884 17.413 19.000 -1.171 0.000 0.823 63 A HN 0.458 nan 8.150 nan 0.000 0.451 64 A N -0.406 122.252 122.820 -0.270 0.000 1.877 64 A HA 0.166 4.486 4.320 0.000 0.000 0.216 64 A C 2.537 180.033 177.584 -0.147 0.000 1.186 64 A CA 2.206 54.135 52.037 -0.180 0.000 0.620 64 A CB -1.077 17.854 19.000 -0.116 0.000 0.822 64 A HN 1.153 nan 8.150 nan 0.000 0.443 65 A N -1.500 121.213 122.820 -0.178 0.000 1.902 65 A HA -0.109 4.211 4.320 0.000 0.000 0.217 65 A C 2.112 179.558 177.584 -0.230 0.000 1.181 65 A CA 1.537 53.442 52.037 -0.221 0.000 0.623 65 A CB -0.831 17.982 19.000 -0.310 0.000 0.818 65 A HN 0.631 nan 8.150 nan 0.000 0.443 66 Y N -0.527 119.701 120.300 -0.119 0.000 2.200 66 Y HA -0.161 4.390 4.550 0.000 0.000 0.290 66 Y C 3.184 179.025 175.900 -0.099 0.000 1.137 66 Y CA 1.361 59.400 58.100 -0.102 0.000 1.163 66 Y CB -0.125 38.260 38.460 -0.125 0.000 0.988 66 Y HN 0.379 nan 8.280 nan 0.000 0.518 67 S N -0.906 114.796 115.700 0.002 0.000 2.382 67 S HA -0.235 4.235 4.470 0.000 0.000 0.228 67 S C 2.356 176.950 174.600 -0.010 0.000 1.027 67 S CA 1.431 59.617 58.200 -0.025 0.000 0.991 67 S CB -0.580 62.570 63.200 -0.083 0.000 0.823 67 S HN 0.473 nan 8.310 nan 0.000 0.469 68 S N 0.711 116.392 115.700 -0.032 0.000 2.355 68 S HA -0.018 4.452 4.470 0.000 0.000 0.222 68 S C 1.810 176.404 174.600 -0.010 0.000 1.031 68 S CA 1.313 59.496 58.200 -0.028 0.000 0.993 68 S CB -0.556 62.613 63.200 -0.052 0.000 0.859 68 S HN 0.608 nan 8.310 nan 0.000 0.453 69 I N 1.040 121.608 120.570 -0.004 0.000 2.163 69 I HA -0.177 3.994 4.170 0.000 0.000 0.243 69 I C 2.261 178.404 176.117 0.043 0.000 1.085 69 I CA 0.813 62.127 61.300 0.024 0.000 1.347 69 I CB -0.428 37.607 38.000 0.058 0.000 1.044 69 I HN 0.302 nan 8.210 nan 0.000 0.408 70 L N 0.676 121.931 121.223 0.054 0.000 2.043 70 L HA -0.246 4.094 4.340 0.000 0.000 0.212 70 L C 2.630 179.518 176.870 0.030 0.000 1.075 70 L CA 1.909 56.776 54.840 0.045 0.000 0.752 70 L CB -0.864 41.220 42.059 0.041 0.000 0.891 70 L HN 0.165 nan 8.230 nan 0.000 0.432 71 R N -1.546 118.967 120.500 0.021 0.000 2.075 71 R HA -0.061 4.279 4.340 0.000 0.000 0.232 71 R C 2.168 178.477 176.300 0.015 0.000 1.126 71 R CA 1.402 57.511 56.100 0.016 0.000 0.963 71 R CB -0.462 29.844 30.300 0.010 0.000 0.858 71 R HN 0.298 nan 8.270 nan 0.000 0.435 72 S N 1.187 116.895 115.700 0.013 0.000 2.469 72 S HA -0.031 4.439 4.470 0.000 0.000 0.238 72 S C 1.781 176.392 174.600 0.018 0.000 0.998 72 S CA 0.823 59.031 58.200 0.012 0.000 0.957 72 S CB -0.067 63.138 63.200 0.008 0.000 0.764 72 S HN 0.243 nan 8.310 nan 0.000 0.514 73 L N 0.071 121.308 121.223 0.024 0.000 2.446 73 L HA 0.221 4.561 4.340 0.000 0.000 0.219 73 L C 1.783 178.667 176.870 0.023 0.000 1.116 73 L CA 0.589 55.445 54.840 0.027 0.000 0.844 73 L CB -0.274 41.806 42.059 0.035 0.000 0.970 73 L HN 0.512 nan 8.230 nan 0.000 0.457 74 G N -0.516 108.296 108.800 0.020 0.000 2.168 74 G HA2 -0.161 3.799 3.960 0.000 0.000 0.197 74 G HA3 -0.161 3.799 3.960 0.000 0.000 0.197 74 G C 0.098 175.010 174.900 0.019 0.000 0.997 74 G CA -0.475 44.636 45.100 0.018 0.000 0.658 74 G HN 0.184 nan 8.290 nan 0.000 0.513 75 E N 0.257 120.470 120.200 0.021 0.000 2.280 75 E HA 0.437 4.787 4.350 0.000 0.000 0.261 75 E C -0.951 175.662 176.600 0.021 0.000 1.088 75 E CA -0.537 55.876 56.400 0.022 0.000 0.915 75 E CB 1.271 30.986 29.700 0.025 0.000 1.141 75 E HN 0.136 nan 8.360 nan 0.000 0.433 76 D N 1.388 121.801 120.400 0.022 0.000 2.454 76 D HA 0.226 4.866 4.640 0.000 0.000 0.225 76 D C -2.056 174.261 176.300 0.028 0.000 1.081 76 D CA -2.326 51.688 54.000 0.023 0.000 0.864 76 D CB 1.176 41.988 40.800 0.020 0.000 1.040 76 D HN -0.082 nan 8.370 nan 0.000 0.517 77 P HA -0.118 nan 4.420 nan 0.000 0.227 77 P C 0.730 178.058 177.300 0.048 0.000 1.145 77 P CA 0.845 63.968 63.100 0.039 0.000 0.769 77 P CB 0.401 32.122 31.700 0.035 0.000 0.769 78 Q N -1.530 118.294 119.800 0.039 0.000 2.402 78 Q HA 0.105 4.446 4.340 0.000 0.000 0.206 78 Q C 0.548 176.568 176.000 0.034 0.000 0.919 78 Q CA 0.246 56.072 55.803 0.039 0.000 0.923 78 Q CB -0.155 28.602 28.738 0.032 0.000 1.048 78 Q HN 0.240 nan 8.270 nan 0.000 0.515 79 R N 0.808 121.325 120.500 0.029 0.000 2.619 79 R HA -0.092 4.249 4.340 0.000 0.000 0.268 79 R C 0.989 177.304 176.300 0.026 0.000 0.990 79 R CA 0.301 56.415 56.100 0.024 0.000 1.092 79 R CB 0.226 30.539 30.300 0.021 0.000 0.935 79 R HN 0.375 nan 8.270 nan 0.000 0.415 80 Q N 1.304 121.116 119.800 0.020 0.000 2.135 80 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 80 Q C 2.064 178.076 176.000 0.020 0.000 0.981 80 Q CA 1.817 57.631 55.803 0.019 0.000 0.856 80 Q CB -0.148 28.597 28.738 0.011 0.000 0.902 80 Q HN 0.917 nan 8.270 nan 0.000 0.425 81 G N -0.162 108.649 108.800 0.018 0.000 2.534 81 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 81 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 81 G C 1.130 176.043 174.900 0.022 0.000 1.128 81 G CA 0.337 45.447 45.100 0.016 0.000 0.784 81 G HN 0.130 nan 8.290 nan 0.000 0.542 82 L N -0.200 121.041 121.223 0.031 0.000 2.609 82 L HA 0.435 4.775 4.340 0.000 0.000 0.230 82 L C 2.488 179.397 176.870 0.065 0.000 1.087 82 L CA 0.244 55.108 54.840 0.039 0.000 0.874 82 L CB -0.257 41.822 42.059 0.035 0.000 1.114 82 L HN 0.095 nan 8.230 nan 0.000 0.488 83 L N -0.240 121.025 121.223 0.071 0.000 1.991 83 L HA -0.338 4.002 4.340 0.000 0.000 0.221 83 L C 1.844 178.824 176.870 0.182 0.000 1.079 83 L CA 1.720 56.624 54.840 0.108 0.000 0.778 83 L CB -0.412 41.691 42.059 0.074 0.000 0.893 83 L HN 0.182 nan 8.230 nan 0.000 0.437 84 K N -1.110 119.379 120.400 0.148 0.000 2.444 84 K HA 0.015 4.336 4.320 0.000 0.000 0.193 84 K C 1.766 178.498 176.600 0.220 0.000 1.024 84 K CA 0.354 56.773 56.287 0.219 0.000 1.077 84 K CB -0.021 32.538 32.500 0.099 0.000 0.833 84 K HN 0.185 nan 8.250 nan 0.000 0.517 85 T N 1.437 116.064 114.554 0.122 0.000 2.684 85 T HA -0.111 4.239 4.350 0.000 0.000 0.267 85 T C -1.022 173.669 174.700 -0.016 0.000 1.036 85 T CA 1.270 63.391 62.100 0.035 0.000 1.148 85 T CB -0.775 68.096 68.868 0.006 0.000 0.863 85 T HN 0.130 nan 8.240 nan 0.000 0.436 86 P HA -0.111 nan 4.420 nan 0.000 0.216 86 P C 1.193 178.325 177.300 -0.280 0.000 1.150 86 P CA 1.020 64.003 63.100 -0.193 0.000 0.843 86 P CB -0.097 31.366 31.700 -0.395 0.000 0.787 87 W N -0.586 120.708 121.300 -0.011 0.000 2.481 87 W HA 0.080 4.740 4.660 0.000 0.000 0.293 87 W C 2.322 178.799 176.519 -0.070 0.000 1.201 87 W CA 0.775 58.108 57.345 -0.020 0.000 1.328 87 W CB -0.792 28.659 29.460 -0.017 0.000 1.112 87 W HN -0.031 nan 8.180 nan 0.000 0.546 88 R N 0.342 120.913 120.500 0.118 0.000 2.096 88 R HA -0.099 4.242 4.340 0.000 0.000 0.235 88 R C 2.393 178.609 176.300 -0.140 0.000 1.127 88 R CA 1.571 57.665 56.100 -0.010 0.000 0.968 88 R CB -0.672 29.619 30.300 -0.016 0.000 0.861 88 R HN 0.001 nan 8.270 nan 0.000 0.440 89 A N 1.199 123.867 122.820 -0.253 0.000 1.873 89 A HA -0.074 4.246 4.320 0.000 0.000 0.215 89 A C 2.365 179.652 177.584 -0.495 0.000 1.186 89 A CA 1.573 53.286 52.037 -0.541 0.000 0.616 89 A CB -0.621 17.768 19.000 -1.018 0.000 0.823 89 A HN 0.378 nan 8.150 nan 0.000 0.442 90 A N -1.022 121.642 122.820 -0.260 0.000 1.902 90 A HA -0.071 4.249 4.320 0.000 0.000 0.217 90 A C 2.298 179.876 177.584 -0.011 0.000 1.181 90 A CA 2.279 54.334 52.037 0.030 0.000 0.623 90 A CB -1.219 17.820 19.000 0.064 0.000 0.818 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 T N 0.261 114.792 114.554 -0.038 0.000 2.777 91 T HA 0.015 4.365 4.350 0.000 0.000 0.266 91 T C 2.256 176.870 174.700 -0.143 0.000 1.040 91 T CA 1.486 63.563 62.100 -0.038 0.000 1.141 91 T CB -0.465 68.391 68.868 -0.020 0.000 0.868 91 T HN 0.593 nan 8.240 nan 0.000 0.444 92 A N 1.604 124.261 122.820 -0.272 0.000 1.865 92 A HA -0.138 4.182 4.320 0.000 0.000 0.217 92 A C 2.252 179.330 177.584 -0.844 0.000 1.191 92 A CA 2.082 53.768 52.037 -0.585 0.000 0.623 92 A CB -0.745 17.950 19.000 -0.508 0.000 0.826 92 A HN 0.416 nan 8.150 nan 0.000 0.444 93 M N -0.105 119.256 119.600 -0.400 0.000 2.279 93 M HA -0.146 4.335 4.480 0.000 0.000 0.264 93 M C 1.988 178.277 176.300 -0.018 0.000 1.062 93 M CA 1.659 56.888 55.300 -0.117 0.000 1.099 93 M CB -0.586 32.106 32.600 0.154 0.000 1.394 93 M HN 0.538 nan 8.290 nan 0.000 0.426 94 Q N -1.702 118.082 119.800 -0.026 0.000 2.172 94 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 94 Q C 1.964 177.988 176.000 0.041 0.000 0.964 94 Q CA 1.451 57.280 55.803 0.043 0.000 0.855 94 Q CB -0.324 28.444 28.738 0.050 0.000 0.918 94 Q HN 0.583 nan 8.270 nan 0.000 0.444 95 F N 0.541 120.389 119.950 -0.170 0.000 2.113 95 F HA -0.161 4.366 4.527 0.000 0.000 0.297 95 F C 1.633 177.458 175.800 0.041 0.000 1.103 95 F CA 1.376 59.306 58.000 -0.116 0.000 1.248 95 F CB -0.237 38.630 39.000 -0.221 0.000 0.999 95 F HN -0.023 nan 8.300 nan 0.000 0.475 96 F N -0.141 119.885 119.950 0.126 0.000 2.333 96 F HA -0.175 4.353 4.527 0.001 0.000 0.300 96 F C 1.955 177.707 175.800 -0.079 0.000 1.083 96 F CA 0.913 58.925 58.000 0.020 0.000 1.395 96 F CB -0.600 38.454 39.000 0.090 0.000 1.056 96 F HN 0.083 nan 8.300 nan 0.000 0.529 97 T N -2.701 111.928 114.554 0.125 0.000 3.174 97 T HA 0.079 4.429 4.350 0.000 0.000 0.269 97 T C 1.197 175.898 174.700 0.001 0.000 1.017 97 T CA -0.513 61.630 62.100 0.071 0.000 0.899 97 T CB -0.228 68.827 68.868 0.313 0.000 1.077 97 T HN 0.343 nan 8.240 nan 0.000 0.552 98 K N 1.171 121.506 120.400 -0.107 0.000 2.585 98 K HA 0.097 4.417 4.320 0.000 0.000 0.194 98 K C 2.017 178.524 176.600 -0.155 0.000 1.037 98 K CA 0.942 57.155 56.287 -0.123 0.000 0.964 98 K CB -0.616 31.744 32.500 -0.234 0.000 0.787 98 K HN 0.324 nan 8.250 nan 0.000 0.488 99 G N 0.214 108.862 108.800 -0.253 0.000 2.650 99 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 99 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 99 G C 0.787 175.536 174.900 -0.252 0.000 1.136 99 G CA 0.041 44.961 45.100 -0.300 0.000 0.789 99 G HN 0.375 nan 8.290 nan 0.000 0.536 100 Y N 0.846 121.097 120.300 -0.083 0.000 2.373 100 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 100 Y C 2.809 178.672 175.900 -0.061 0.000 1.129 100 Y CA 1.058 59.123 58.100 -0.058 0.000 1.226 100 Y CB 0.234 38.678 38.460 -0.027 0.000 1.000 100 Y HN 0.343 nan 8.280 nan 0.000 0.549 101 Q N 0.846 120.694 119.800 0.080 0.000 2.239 101 Q HA 0.182 4.522 4.340 0.000 0.000 0.219 101 Q C -0.692 175.297 176.000 -0.018 0.000 0.901 101 Q CA 0.263 56.083 55.803 0.029 0.000 0.949 101 Q CB -0.074 28.676 28.738 0.021 0.000 1.038 101 Q HN 0.449 nan 8.270 nan 0.000 0.458 102 E N 0.554 120.725 120.200 -0.047 0.000 2.449 102 E HA 0.477 4.828 4.350 0.000 0.000 0.278 102 E C -1.107 175.432 176.600 -0.102 0.000 0.992 102 E CA -0.752 55.599 56.400 -0.081 0.000 0.807 102 E CB 2.143 31.770 29.700 -0.120 0.000 1.350 102 E HN 0.314 nan 8.360 nan 0.000 0.462 103 T N -2.471 112.024 114.554 -0.098 0.000 2.868 103 T HA 0.344 4.694 4.350 0.000 0.000 0.306 103 T C 0.703 175.355 174.700 -0.079 0.000 1.224 103 T CA -0.806 61.242 62.100 -0.087 0.000 1.012 103 T CB 0.978 69.828 68.868 -0.031 0.000 1.221 103 T HN 0.620 nan 8.240 nan 0.000 0.499 104 I N 1.158 121.701 120.570 -0.044 0.000 2.423 104 I HA -0.205 3.965 4.170 0.000 0.000 0.254 104 I C 2.078 178.189 176.117 -0.011 0.000 1.151 104 I CA 1.588 62.885 61.300 -0.005 0.000 1.421 104 I CB -0.226 37.818 38.000 0.072 0.000 1.079 104 I HN 0.780 nan 8.210 nan 0.000 0.431 105 S N 1.054 116.747 115.700 -0.011 0.000 2.359 105 S HA -0.228 4.242 4.470 0.000 0.000 0.224 105 S C 1.469 176.056 174.600 -0.021 0.000 1.035 105 S CA 1.773 59.965 58.200 -0.013 0.000 1.018 105 S CB -0.511 62.683 63.200 -0.010 0.000 0.876 105 S HN 0.575 nan 8.310 nan 0.000 0.448 106 D N 0.824 121.208 120.400 -0.027 0.000 2.315 106 D HA -0.072 4.568 4.640 0.000 0.000 0.211 106 D C 1.713 177.996 176.300 -0.028 0.000 0.977 106 D CA 0.869 54.852 54.000 -0.028 0.000 0.894 106 D CB -0.131 40.648 40.800 -0.034 0.000 0.910 106 D HN 0.345 nan 8.370 nan 0.000 0.490 107 V N 0.159 120.056 119.914 -0.029 0.000 2.788 107 V HA -0.050 4.070 4.120 0.000 0.000 0.241 107 V C 2.175 178.255 176.094 -0.025 0.000 1.083 107 V CA 0.004 62.290 62.300 -0.024 0.000 1.103 107 V CB -0.266 31.543 31.823 -0.024 0.000 0.800 107 V HN 0.024 nan 8.190 nan 0.000 0.476 108 L N 2.629 123.838 121.223 -0.024 0.000 2.071 108 L HA -0.347 3.993 4.340 0.000 0.000 0.244 108 L C 2.693 179.539 176.870 -0.040 0.000 1.107 108 L CA 3.031 57.854 54.840 -0.028 0.000 0.838 108 L CB -1.005 41.040 42.059 -0.023 0.000 0.936 108 L HN 0.684 nan 8.230 nan 0.000 0.445 109 N N -0.749 117.926 118.700 -0.042 0.000 2.023 109 N HA -0.258 4.482 4.740 0.000 0.000 0.200 109 N C 1.235 176.697 175.510 -0.079 0.000 1.048 109 N CA 1.993 55.010 53.050 -0.056 0.000 0.872 109 N CB -1.593 36.866 38.487 -0.047 0.000 1.070 109 N HN 0.522 nan 8.380 nan 0.000 0.441 110 D N 1.837 122.197 120.400 -0.068 0.000 1.592 110 D HA -0.228 4.413 4.640 0.000 0.000 0.613 110 D C 0.506 176.719 176.300 -0.144 0.000 0.869 110 D CA 2.252 56.205 54.000 -0.078 0.000 1.669 110 D CB -0.856 39.921 40.800 -0.039 0.000 1.095 110 D HN 0.651 nan 8.370 nan 0.000 0.363 111 A N 0.514 123.273 122.820 -0.102 0.000 2.391 111 A HA 0.519 4.839 4.320 0.000 0.000 0.316 111 A C 0.087 177.606 177.584 -0.107 0.000 1.381 111 A CA -0.153 51.791 52.037 -0.156 0.000 0.998 111 A CB -0.215 18.877 19.000 0.155 0.000 1.147 111 A HN 0.335 nan 8.150 nan 0.000 0.545 112 I N 3.820 124.208 120.570 -0.303 0.000 2.714 112 I HA 0.206 4.376 4.170 0.000 0.000 0.274 112 I C -1.216 174.806 176.117 -0.158 0.000 1.261 112 I CA -0.209 61.032 61.300 -0.098 0.000 1.008 112 I CB 0.620 38.574 38.000 -0.077 0.000 1.289 112 I HN 0.470 nan 8.210 nan 0.000 0.529 113 F N 2.637 122.598 119.950 0.018 0.000 2.382 113 F HA 0.285 4.812 4.527 0.000 0.000 0.331 113 F C 0.990 176.809 175.800 0.033 0.000 1.121 113 F CA -0.479 57.534 58.000 0.022 0.000 1.183 113 F CB 0.547 39.559 39.000 0.020 0.000 1.207 113 F HN 0.276 nan 8.300 nan 0.000 0.555 114 D N 1.963 122.487 120.400 0.206 0.000 2.472 114 D HA 0.069 4.709 4.640 0.000 0.000 0.234 114 D C -0.006 176.376 176.300 0.137 0.000 1.088 114 D CA -0.018 54.068 54.000 0.142 0.000 0.882 114 D CB 0.632 41.485 40.800 0.088 0.000 1.037 114 D HN 0.483 nan 8.370 nan 0.000 0.520 115 E N 1.921 122.205 120.200 0.140 0.000 2.419 115 E HA -0.008 4.343 4.350 0.000 0.000 0.190 115 E C -0.062 176.615 176.600 0.130 0.000 1.040 115 E CA -0.147 56.319 56.400 0.109 0.000 0.900 115 E CB -0.172 29.566 29.700 0.064 0.000 1.054 115 E HN 0.611 nan 8.360 nan 0.000 0.462 116 D N 0.633 121.109 120.400 0.126 0.000 2.692 116 D HA -0.260 4.380 4.640 0.000 0.000 0.233 116 D C -0.540 175.849 176.300 0.147 0.000 1.172 116 D CA 0.663 54.730 54.000 0.111 0.000 0.636 116 D CB -1.194 39.654 40.800 0.079 0.000 1.028 116 D HN 0.259 nan 8.370 nan 0.000 0.419 117 H N 0.212 119.317 119.070 0.059 0.000 2.487 117 H HA 0.472 5.028 4.556 0.000 0.000 0.333 117 H C 0.449 175.810 175.328 0.055 0.000 1.114 117 H CA 0.002 56.080 56.048 0.051 0.000 1.310 117 H CB 1.073 30.869 29.762 0.056 0.000 1.462 117 H HN 0.261 nan 8.280 nan 0.000 0.516 118 D N 1.177 121.365 120.400 -0.353 0.000 2.692 118 D HA 0.164 4.804 4.640 0.000 0.000 0.290 118 D C -0.428 175.707 176.300 -0.274 0.000 1.455 118 D CA -0.382 53.497 54.000 -0.203 0.000 0.796 118 D CB 0.282 41.021 40.800 -0.101 0.000 1.131 118 D HN 0.426 nan 8.370 nan 0.000 0.467 119 E N 0.128 120.016 120.200 -0.520 0.000 2.299 119 E HA 0.316 4.666 4.350 0.000 0.000 0.265 119 E C -0.548 175.987 176.600 -0.108 0.000 0.911 119 E CA -1.323 54.906 56.400 -0.286 0.000 0.789 119 E CB 2.253 31.781 29.700 -0.286 0.000 1.246 119 E HN 0.117 nan 8.360 nan 0.000 0.427 120 M N 2.232 121.803 119.600 -0.047 0.000 2.290 120 M HA 0.018 4.498 4.480 0.000 0.000 0.356 120 M C -1.232 175.040 176.300 -0.046 0.000 1.448 120 M CA 0.372 55.655 55.300 -0.028 0.000 0.993 120 M CB 0.176 32.779 32.600 0.004 0.000 1.934 120 M HN 0.179 nan 8.290 nan 0.000 0.461 121 V N 7.498 127.261 119.914 -0.251 0.000 2.495 121 V HA 0.558 4.678 4.120 0.000 0.000 0.298 121 V C -0.236 175.704 176.094 -0.255 0.000 1.031 121 V CA -0.636 61.480 62.300 -0.307 0.000 0.871 121 V CB 1.914 33.393 31.823 -0.574 0.000 0.988 121 V HN 0.759 nan 8.190 nan 0.000 0.432 122 I N 4.355 124.904 120.570 -0.035 0.000 2.582 122 I HA 0.558 4.728 4.170 0.000 0.000 0.292 122 I C -1.070 175.119 176.117 0.121 0.000 1.066 122 I CA -0.875 60.491 61.300 0.111 0.000 1.053 122 I CB 2.458 40.584 38.000 0.211 0.000 1.241 122 I HN 0.256 nan 8.210 nan 0.000 0.421 123 V N 6.461 126.479 119.914 0.173 0.000 2.409 123 V HA 0.384 4.504 4.120 0.000 0.000 0.290 123 V C -0.217 175.989 176.094 0.186 0.000 1.017 123 V CA -0.664 61.725 62.300 0.148 0.000 0.841 123 V CB 1.606 33.511 31.823 0.138 0.000 1.003 123 V HN 0.767 nan 8.190 nan 0.000 0.426 124 K N 1.974 122.480 120.400 0.177 0.000 2.306 124 K HA 0.669 4.990 4.320 0.000 0.000 0.236 124 K C -0.635 176.096 176.600 0.218 0.000 1.013 124 K CA -0.761 55.700 56.287 0.291 0.000 0.857 124 K CB 1.504 34.143 32.500 0.232 0.000 1.214 124 K HN 0.352 nan 8.250 nan 0.000 0.449 125 D N 0.423 120.999 120.400 0.293 0.000 2.699 125 D HA -0.155 4.485 4.640 0.000 0.000 0.239 125 D C -0.735 175.560 176.300 -0.007 0.000 1.136 125 D CA 0.884 54.949 54.000 0.108 0.000 0.668 125 D CB -1.200 39.674 40.800 0.124 0.000 1.060 125 D HN 0.496 nan 8.370 nan 0.000 0.429 126 I N 1.122 121.643 120.570 -0.081 0.000 2.337 126 I HA 0.051 4.221 4.170 0.000 0.000 0.291 126 I C 0.962 176.978 176.117 -0.168 0.000 1.046 126 I CA -0.402 60.849 61.300 -0.081 0.000 1.324 126 I CB 0.732 38.692 38.000 -0.066 0.000 1.409 126 I HN -0.185 nan 8.210 nan 0.000 0.494 127 D N 7.781 128.086 120.400 -0.158 0.000 2.424 127 D HA 0.321 4.961 4.640 0.000 0.000 0.244 127 D C -0.177 175.776 176.300 -0.577 0.000 1.134 127 D CA 0.286 54.084 54.000 -0.337 0.000 0.881 127 D CB 1.328 42.012 40.800 -0.193 0.000 1.191 127 D HN 0.361 nan 8.370 nan 0.000 0.445 128 M N 0.595 119.665 119.600 -0.884 0.000 2.433 128 M HA 0.641 5.122 4.480 0.000 0.000 0.290 128 M C -2.042 173.566 176.300 -1.154 0.000 1.173 128 M CA -0.695 54.105 55.300 -0.834 0.000 0.905 128 M CB 1.750 34.110 32.600 -0.400 0.000 1.692 128 M HN 0.031 nan 8.290 nan 0.000 0.462 129 F N 0.562 120.389 119.950 -0.205 0.000 2.547 129 F HA 0.886 5.413 4.527 0.000 0.000 0.316 129 F C 0.180 175.734 175.800 -0.410 0.000 1.121 129 F CA -0.609 57.215 58.000 -0.294 0.000 0.911 129 F CB 2.107 40.980 39.000 -0.211 0.000 1.179 129 F HN 0.894 nan 8.300 nan 0.000 0.443 130 S N 2.265 117.652 115.700 -0.521 0.000 2.794 130 S HA 0.800 5.271 4.470 0.000 0.000 0.299 130 S C -1.510 172.740 174.600 -0.583 0.000 1.179 130 S CA -0.724 57.089 58.200 -0.644 0.000 0.838 130 S CB 1.481 64.065 63.200 -1.028 0.000 1.206 130 S HN 0.496 nan 8.310 nan 0.000 0.523 131 M N 2.056 121.462 119.600 -0.322 0.000 2.253 131 M HA 0.332 4.813 4.480 0.000 0.000 0.314 131 M C -0.572 175.875 176.300 0.244 0.000 1.019 131 M CA -0.428 54.858 55.300 -0.023 0.000 0.932 131 M CB 0.866 33.500 32.600 0.057 0.000 1.606 131 M HN 0.823 nan 8.290 nan 0.000 0.430 132 C N 4.799 124.339 119.300 0.399 0.000 2.638 132 C HA 0.062 4.523 4.460 0.000 0.000 0.410 132 C C 1.696 176.795 174.990 0.180 0.000 1.404 132 C CA 0.095 59.343 59.018 0.383 0.000 1.651 132 C CB -0.647 27.329 27.740 0.395 0.000 2.495 132 C HN 1.031 nan 8.230 nan 0.000 0.606 133 E N 2.342 122.553 120.200 0.019 0.000 2.427 133 E HA -0.150 4.200 4.350 0.000 0.000 0.196 133 E C 0.926 177.514 176.600 -0.021 0.000 1.028 133 E CA 1.244 57.635 56.400 -0.016 0.000 0.864 133 E CB -0.188 29.487 29.700 -0.041 0.000 0.813 133 E HN 0.975 nan 8.360 nan 0.000 0.514 134 H N -0.841 118.260 119.070 0.051 0.000 2.431 134 H HA 0.121 4.678 4.556 0.000 0.000 0.295 134 H C 0.869 175.999 175.328 -0.330 0.000 1.038 134 H CA 1.190 57.148 56.048 -0.150 0.000 1.360 134 H CB 0.284 29.922 29.762 -0.207 0.000 1.433 134 H HN 0.309 nan 8.280 nan 0.000 0.536 135 H N -0.631 118.554 119.070 0.192 0.000 2.986 135 H HA 0.266 4.823 4.556 0.001 0.000 0.267 135 H C 0.186 175.595 175.328 0.135 0.000 1.072 135 H CA -0.066 56.070 56.048 0.146 0.000 1.202 135 H CB 0.866 30.709 29.762 0.135 0.000 1.535 135 H HN 0.010 nan 8.280 nan 0.000 0.522 136 L N 0.756 122.119 121.223 0.233 0.000 3.717 136 L HA -0.190 4.150 4.340 0.000 0.000 0.414 136 L C -1.021 175.973 176.870 0.207 0.000 1.228 136 L CA -0.006 54.956 54.840 0.204 0.000 0.918 136 L CB -1.800 40.368 42.059 0.182 0.000 1.865 136 L HN 0.077 nan 8.230 nan 0.000 0.922 137 V N -0.133 119.911 119.914 0.217 0.000 2.628 137 V HA 0.551 4.671 4.120 0.000 0.000 0.306 137 V C -1.739 174.443 176.094 0.146 0.000 1.045 137 V CA -1.303 61.095 62.300 0.164 0.000 0.905 137 V CB 2.185 34.099 31.823 0.152 0.000 0.997 137 V HN -0.038 nan 8.190 nan 0.000 0.436 138 P HA 0.279 nan 4.420 nan 0.000 0.275 138 P C -1.169 176.172 177.300 0.068 0.000 1.228 138 P CA -0.087 62.996 63.100 -0.028 0.000 0.786 138 P CB 0.602 32.191 31.700 -0.186 0.000 0.927 139 F N 1.018 120.893 119.950 -0.124 0.000 2.493 139 F HA 0.687 5.214 4.527 0.000 0.000 0.329 139 F C -1.089 174.586 175.800 -0.209 0.000 1.126 139 F CA -1.332 56.513 58.000 -0.258 0.000 0.937 139 F CB 1.097 39.717 39.000 -0.632 0.000 1.146 139 F HN -0.001 nan 8.300 nan 0.000 0.442 140 V N 2.945 122.834 119.914 -0.040 0.000 2.919 140 V HA 1.025 5.145 4.120 0.000 0.000 0.316 140 V C 0.215 176.251 176.094 -0.095 0.000 1.077 140 V CA -0.055 62.184 62.300 -0.103 0.000 0.977 140 V CB 1.226 33.058 31.823 0.014 0.000 1.039 140 V HN 1.345 nan 8.190 nan 0.000 0.441 141 G N 2.471 111.151 108.800 -0.200 0.000 2.392 141 G HA2 0.438 4.398 3.960 0.000 0.000 0.260 141 G HA3 0.438 4.398 3.960 0.000 0.000 0.260 141 G C -1.609 173.149 174.900 -0.235 0.000 1.226 141 G CA -0.867 44.143 45.100 -0.150 0.000 0.913 141 G HN 0.558 nan 8.290 nan 0.000 0.483 142 R N -1.237 119.142 120.500 -0.202 0.000 2.807 142 R HA 0.737 5.077 4.340 0.000 0.000 0.276 142 R C -1.271 174.796 176.300 -0.388 0.000 0.979 142 R CA -0.768 55.157 56.100 -0.291 0.000 0.928 142 R CB 2.677 32.822 30.300 -0.259 0.000 1.191 142 R HN 0.372 nan 8.270 nan 0.000 0.471 143 V N 2.102 121.760 119.914 -0.426 0.000 2.628 143 V HA 0.409 4.530 4.120 0.000 0.000 0.306 143 V C -0.650 175.168 176.094 -0.460 0.000 1.045 143 V CA -0.860 61.230 62.300 -0.350 0.000 0.905 143 V CB 1.826 33.554 31.823 -0.159 0.000 0.997 143 V HN 0.672 nan 8.190 nan 0.000 0.436 144 H N 4.458 123.567 119.070 0.066 0.000 2.609 144 H HA 0.648 5.204 4.556 0.000 0.000 0.344 144 H C -0.886 174.597 175.328 0.258 0.000 1.040 144 H CA -0.448 55.670 56.048 0.117 0.000 1.216 144 H CB 2.221 32.003 29.762 0.033 0.000 1.529 144 H HN 0.461 nan 8.280 nan 0.000 0.519 145 I N 1.317 122.114 120.570 0.379 0.000 2.689 145 I HA 0.571 4.741 4.170 0.000 0.000 0.299 145 I C 0.259 176.554 176.117 0.298 0.000 1.059 145 I CA -0.727 60.746 61.300 0.287 0.000 1.055 145 I CB 2.643 40.742 38.000 0.164 0.000 1.243 145 I HN 0.636 nan 8.210 nan 0.000 0.425 146 G N 4.100 112.842 108.800 -0.097 0.000 2.706 146 G HA2 0.718 4.679 3.960 0.000 0.000 0.297 146 G HA3 0.718 4.679 3.960 0.000 0.000 0.297 146 G C -2.022 172.628 174.900 -0.416 0.000 1.403 146 G CA -0.430 44.515 45.100 -0.259 0.000 0.954 146 G HN 0.604 nan 8.290 nan 0.000 0.500 147 Y N -0.842 119.363 120.300 -0.158 0.000 2.558 147 Y HA 0.687 5.238 4.550 0.000 0.000 0.333 147 Y C -1.559 174.432 175.900 0.152 0.000 1.125 147 Y CA -1.674 56.347 58.100 -0.131 0.000 1.039 147 Y CB 1.499 39.875 38.460 -0.141 0.000 1.331 147 Y HN 0.455 nan 8.280 nan 0.000 0.456 148 L N 5.621 127.057 121.223 0.355 0.000 2.287 148 L HA 0.433 4.773 4.340 0.000 0.000 0.280 148 L C -2.275 174.737 176.870 0.236 0.000 1.055 148 L CA -2.024 52.946 54.840 0.217 0.000 0.863 148 L CB 1.443 43.613 42.059 0.186 0.000 1.245 148 L HN 0.473 nan 8.230 nan 0.000 0.432 149 P HA -0.056 nan 4.420 nan 0.000 0.267 149 P C -0.826 176.558 177.300 0.141 0.000 1.200 149 P CA -0.040 63.229 63.100 0.283 0.000 0.772 149 P CB 0.796 32.711 31.700 0.359 0.000 0.855 150 N N 2.171 120.940 118.700 0.115 0.000 2.990 150 N HA 0.045 4.786 4.740 0.000 0.000 0.288 150 N C 0.067 175.619 175.510 0.071 0.000 1.624 150 N CA -0.534 52.558 53.050 0.070 0.000 0.961 150 N CB -0.027 38.490 38.487 0.051 0.000 1.259 150 N HN 0.205 nan 8.380 nan 0.000 0.489 151 K N -0.999 119.453 120.400 0.087 0.000 3.695 151 K HA -0.246 4.075 4.320 0.000 0.000 0.416 151 K C -0.171 176.502 176.600 0.123 0.000 0.459 151 K CA 1.445 57.790 56.287 0.095 0.000 1.825 151 K CB -0.971 31.568 32.500 0.065 0.000 0.891 151 K HN 0.524 nan 8.250 nan 0.000 0.469 152 Q N 1.522 121.386 119.800 0.106 0.000 2.286 152 Q HA 0.451 4.792 4.340 0.000 0.000 0.257 152 Q C -0.341 175.751 176.000 0.153 0.000 0.941 152 Q CA -0.262 55.602 55.803 0.103 0.000 0.912 152 Q CB 1.446 30.212 28.738 0.047 0.000 1.192 152 Q HN 0.052 nan 8.270 nan 0.000 0.410 153 V N 3.578 123.600 119.914 0.180 0.000 2.769 153 V HA 0.434 4.554 4.120 0.000 0.000 0.312 153 V C -0.312 175.880 176.094 0.163 0.000 1.058 153 V CA -0.854 61.594 62.300 0.247 0.000 0.952 153 V CB 1.977 33.949 31.823 0.247 0.000 1.019 153 V HN 0.657 nan 8.190 nan 0.000 0.445 154 L N 2.149 123.453 121.223 0.136 0.000 2.317 154 L HA 0.711 5.051 4.340 0.000 0.000 0.281 154 L C 0.679 177.639 176.870 0.150 0.000 1.024 154 L CA -0.324 54.554 54.840 0.064 0.000 0.810 154 L CB 1.578 43.566 42.059 -0.120 0.000 1.240 154 L HN 0.831 nan 8.230 nan 0.000 0.427 155 G N 3.022 111.918 108.800 0.160 0.000 2.444 155 G HA2 0.294 4.254 3.960 0.000 0.000 0.268 155 G HA3 0.294 4.254 3.960 0.000 0.000 0.268 155 G C 0.878 175.839 174.900 0.102 0.000 1.203 155 G CA -0.560 44.630 45.100 0.151 0.000 0.835 155 G HN 0.750 nan 8.290 nan 0.000 0.543 156 L N 1.563 122.833 121.223 0.079 0.000 2.043 156 L HA -0.194 4.146 4.340 0.000 0.000 0.212 156 L C 3.142 180.047 176.870 0.059 0.000 1.075 156 L CA 1.768 56.648 54.840 0.067 0.000 0.752 156 L CB -0.508 41.581 42.059 0.049 0.000 0.891 156 L HN 0.652 nan 8.230 nan 0.000 0.432 157 S N 0.114 115.850 115.700 0.060 0.000 2.359 157 S HA -0.242 4.228 4.470 0.000 0.000 0.222 157 S C 2.031 176.657 174.600 0.044 0.000 1.038 157 S CA 1.858 60.090 58.200 0.052 0.000 1.051 157 S CB -0.007 63.230 63.200 0.061 0.000 0.944 157 S HN 0.247 nan 8.310 nan 0.000 0.433 158 K N 0.948 121.378 120.400 0.050 0.000 2.057 158 K HA 0.083 4.403 4.320 0.000 0.000 0.207 158 K C 1.966 178.580 176.600 0.023 0.000 1.049 158 K CA 1.023 57.328 56.287 0.030 0.000 0.931 158 K CB -0.956 31.561 32.500 0.029 0.000 0.714 158 K HN 0.341 nan 8.250 nan 0.000 0.440 159 L N 0.647 121.890 121.223 0.034 0.000 1.990 159 L HA -0.220 4.120 4.340 0.000 0.000 0.213 159 L C 2.045 178.934 176.870 0.030 0.000 1.072 159 L CA 2.187 57.046 54.840 0.033 0.000 0.755 159 L CB -0.923 41.172 42.059 0.059 0.000 0.889 159 L HN 0.220 nan 8.230 nan 0.000 0.432 160 A N -0.695 122.145 122.820 0.032 0.000 1.883 160 A HA -0.301 4.019 4.320 0.000 0.000 0.217 160 A C 2.524 180.116 177.584 0.013 0.000 1.186 160 A CA 2.096 54.148 52.037 0.025 0.000 0.624 160 A CB -0.729 18.290 19.000 0.032 0.000 0.822 160 A HN 0.497 nan 8.150 nan 0.000 0.444 161 R N -0.472 120.033 120.500 0.007 0.000 2.105 161 R HA -0.102 4.239 4.340 0.000 0.000 0.239 161 R C 1.988 178.271 176.300 -0.028 0.000 1.135 161 R CA 1.678 57.769 56.100 -0.016 0.000 0.967 161 R CB -0.402 29.889 30.300 -0.016 0.000 0.861 161 R HN 0.616 nan 8.270 nan 0.000 0.442 162 I N -0.053 120.519 120.570 0.004 0.000 2.179 162 I HA -0.276 3.894 4.170 0.000 0.000 0.242 162 I C 2.170 178.342 176.117 0.092 0.000 1.088 162 I CA 1.118 62.447 61.300 0.049 0.000 1.357 162 I CB -0.210 37.837 38.000 0.078 0.000 1.051 162 I HN 0.050 nan 8.210 nan 0.000 0.409 163 V N 0.611 120.557 119.914 0.054 0.000 2.343 163 V HA -0.280 3.840 4.120 0.000 0.000 0.247 163 V C 2.491 178.587 176.094 0.003 0.000 1.051 163 V CA 2.059 64.384 62.300 0.042 0.000 1.036 163 V CB -0.628 31.194 31.823 -0.002 0.000 0.654 163 V HN 0.397 nan 8.190 nan 0.000 0.451 164 E N 0.527 120.709 120.200 -0.030 0.000 2.058 164 E HA -0.207 4.143 4.350 0.000 0.000 0.194 164 E C 1.983 178.499 176.600 -0.140 0.000 0.997 164 E CA 1.704 58.063 56.400 -0.068 0.000 0.801 164 E CB -0.360 29.304 29.700 -0.059 0.000 0.746 164 E HN 0.590 nan 8.360 nan 0.000 0.450 165 I N -0.540 119.912 120.570 -0.196 0.000 2.163 165 I HA -0.308 3.862 4.170 0.000 0.000 0.243 165 I C 1.772 177.622 176.117 -0.445 0.000 1.085 165 I CA 1.505 62.583 61.300 -0.370 0.000 1.347 165 I CB -0.337 37.341 38.000 -0.536 0.000 1.044 165 I HN 0.222 nan 8.210 nan 0.000 0.408 166 Y N 0.221 120.454 120.300 -0.113 0.000 2.490 166 Y HA -0.101 4.449 4.550 0.000 0.000 0.285 166 Y C 2.854 178.671 175.900 -0.138 0.000 1.117 166 Y CA 0.865 58.895 58.100 -0.117 0.000 1.262 166 Y CB -0.215 38.203 38.460 -0.070 0.000 1.043 166 Y HN 0.197 nan 8.280 nan 0.000 0.553 167 S N 0.228 115.917 115.700 -0.018 0.000 2.446 167 S HA -0.009 4.461 4.470 0.000 0.000 0.225 167 S C 1.122 175.625 174.600 -0.161 0.000 1.016 167 S CA 0.095 58.236 58.200 -0.099 0.000 0.943 167 S CB -0.161 62.964 63.200 -0.124 0.000 0.786 167 S HN 0.246 nan 8.310 nan 0.000 0.508 168 R N 2.025 122.417 120.500 -0.179 0.000 4.496 168 R HA 0.431 4.772 4.340 0.000 0.000 0.211 168 R C -0.279 175.833 176.300 -0.312 0.000 1.738 168 R CA 0.065 56.044 56.100 -0.201 0.000 1.528 168 R CB -0.145 30.018 30.300 -0.229 0.000 1.414 168 R HN 0.445 nan 8.270 nan 0.000 0.812 169 R N 0.042 120.368 120.500 -0.291 0.000 2.747 169 R HA 0.393 4.734 4.340 0.000 0.000 0.272 169 R C -0.778 175.476 176.300 -0.077 0.000 1.032 169 R CA -1.067 54.761 56.100 -0.454 0.000 0.896 169 R CB 1.143 31.062 30.300 -0.636 0.000 1.253 169 R HN 0.089 nan 8.270 nan 0.000 0.461 170 L N 2.660 123.958 121.223 0.124 0.000 2.315 170 L HA 0.265 4.605 4.340 0.000 0.000 0.283 170 L C 0.160 177.117 176.870 0.145 0.000 1.089 170 L CA 0.011 54.956 54.840 0.174 0.000 0.833 170 L CB 0.382 42.576 42.059 0.226 0.000 1.170 170 L HN 0.346 nan 8.230 nan 0.000 0.442 171 Q N 2.427 122.329 119.800 0.169 0.000 2.873 171 Q HA 0.669 5.009 4.340 0.000 0.000 0.297 171 Q C -1.209 174.907 176.000 0.193 0.000 1.064 171 Q CA -0.793 55.130 55.803 0.200 0.000 0.816 171 Q CB 3.243 32.127 28.738 0.244 0.000 1.481 171 Q HN 0.316 nan 8.270 nan 0.000 0.488 172 V N 1.278 121.277 119.914 0.142 0.000 2.623 172 V HA 0.116 4.236 4.120 0.000 0.000 0.304 172 V C 0.967 177.093 176.094 0.055 0.000 1.054 172 V CA -0.317 61.987 62.300 0.008 0.000 0.882 172 V CB 1.854 33.670 31.823 -0.011 0.000 1.002 172 V HN 0.776 nan 8.190 nan 0.000 0.424 173 Q N 2.173 121.925 119.800 -0.081 0.000 2.112 173 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 173 Q C 1.530 177.557 176.000 0.045 0.000 0.987 173 Q CA 2.688 58.498 55.803 0.010 0.000 0.858 173 Q CB 0.330 29.020 28.738 -0.080 0.000 0.905 173 Q HN 0.912 nan 8.270 nan 0.000 0.420 174 E N -0.143 120.066 120.200 0.014 0.000 2.106 174 E HA -0.178 4.173 4.350 0.000 0.000 0.192 174 E C 1.849 178.456 176.600 0.012 0.000 0.984 174 E CA 1.081 57.490 56.400 0.015 0.000 0.806 174 E CB -0.229 29.476 29.700 0.008 0.000 0.750 174 E HN 0.253 nan 8.360 nan 0.000 0.458 175 R N 0.556 121.068 120.500 0.019 0.000 2.062 175 R HA -0.107 4.233 4.340 0.000 0.000 0.231 175 R C 2.249 178.540 176.300 -0.015 0.000 1.136 175 R CA 1.062 57.165 56.100 0.006 0.000 0.948 175 R CB -0.403 29.914 30.300 0.029 0.000 0.845 175 R HN 0.246 nan 8.270 nan 0.000 0.430 176 L N 1.204 122.449 121.223 0.036 0.000 2.051 176 L HA -0.196 4.144 4.340 0.000 0.000 0.214 176 L C 1.911 178.764 176.870 -0.028 0.000 1.076 176 L CA 2.262 57.120 54.840 0.031 0.000 0.758 176 L CB -0.859 41.275 42.059 0.124 0.000 0.890 176 L HN 0.221 nan 8.230 nan 0.000 0.433 177 T N -0.586 113.966 114.554 -0.004 0.000 2.674 177 T HA -0.206 4.144 4.350 0.000 0.000 0.265 177 T C 1.907 176.569 174.700 -0.063 0.000 1.039 177 T CA 1.868 63.958 62.100 -0.016 0.000 1.150 177 T CB -0.195 68.681 68.868 0.013 0.000 0.864 177 T HN 0.346 nan 8.240 nan 0.000 0.427 178 K N 0.864 121.221 120.400 -0.071 0.000 2.026 178 K HA -0.103 4.217 4.320 0.000 0.000 0.208 178 K C 2.715 179.207 176.600 -0.180 0.000 1.048 178 K CA 1.306 57.535 56.287 -0.097 0.000 0.929 178 K CB -0.158 32.299 32.500 -0.071 0.000 0.713 178 K HN 0.419 nan 8.250 nan 0.000 0.439 179 Q N 0.483 120.117 119.800 -0.277 0.000 2.096 179 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 179 Q C 2.168 177.803 176.000 -0.608 0.000 0.982 179 Q CA 1.501 56.960 55.803 -0.573 0.000 0.850 179 Q CB -0.216 27.965 28.738 -0.928 0.000 0.901 179 Q HN 0.357 nan 8.270 nan 0.000 0.422 180 I N 0.547 120.887 120.570 -0.384 0.000 2.226 180 I HA -0.282 3.888 4.170 0.000 0.000 0.245 180 I C 2.444 178.475 176.117 -0.143 0.000 1.100 180 I CA 0.948 62.136 61.300 -0.186 0.000 1.374 180 I CB -0.441 37.517 38.000 -0.069 0.000 1.057 180 I HN 0.181 nan 8.210 nan 0.000 0.413 181 A N 0.385 123.120 122.820 -0.142 0.000 1.902 181 A HA -0.144 4.176 4.320 0.000 0.000 0.217 181 A C 2.420 179.925 177.584 -0.131 0.000 1.181 181 A CA 1.704 53.662 52.037 -0.132 0.000 0.623 181 A CB -0.909 18.021 19.000 -0.116 0.000 0.818 181 A HN 0.242 nan 8.150 nan 0.000 0.443 182 V N -0.211 119.619 119.914 -0.139 0.000 2.358 182 V HA -0.201 3.919 4.120 0.000 0.000 0.246 182 V C 3.048 179.085 176.094 -0.095 0.000 1.047 182 V CA 1.760 63.993 62.300 -0.112 0.000 1.035 182 V CB -1.189 30.565 31.823 -0.114 0.000 0.658 182 V HN 0.616 nan 8.190 nan 0.000 0.452 183 A N 0.151 122.906 122.820 -0.107 0.000 1.883 183 A HA -0.206 4.114 4.320 0.000 0.000 0.217 183 A C 2.175 179.731 177.584 -0.047 0.000 1.186 183 A CA 2.067 54.088 52.037 -0.026 0.000 0.624 183 A CB -0.571 18.472 19.000 0.072 0.000 0.822 183 A HN 0.508 nan 8.150 nan 0.000 0.444 184 I N -0.402 120.117 120.570 -0.086 0.000 2.286 184 I HA -0.212 3.958 4.170 0.000 0.000 0.248 184 I C 2.483 178.512 176.117 -0.147 0.000 1.115 184 I CA 1.699 62.916 61.300 -0.139 0.000 1.392 184 I CB -0.684 37.209 38.000 -0.177 0.000 1.065 184 I HN 0.277 nan 8.210 nan 0.000 0.418 185 T N 0.237 114.721 114.554 -0.116 0.000 2.746 185 T HA -0.162 4.188 4.350 0.000 0.000 0.267 185 T C 1.697 176.356 174.700 -0.069 0.000 1.039 185 T CA 1.300 63.345 62.100 -0.092 0.000 1.142 185 T CB -0.234 68.589 68.868 -0.075 0.000 0.866 185 T HN 0.441 nan 8.240 nan 0.000 0.444 186 E N 1.081 121.247 120.200 -0.056 0.000 2.208 186 E HA 0.081 4.432 4.350 0.000 0.000 0.193 186 E C 2.337 178.912 176.600 -0.042 0.000 0.988 186 E CA 0.727 57.104 56.400 -0.038 0.000 0.828 186 E CB -0.104 29.583 29.700 -0.022 0.000 0.763 186 E HN 0.467 nan 8.360 nan 0.000 0.478 187 A N 0.371 123.156 122.820 -0.058 0.000 2.169 187 A HA 0.053 4.373 4.320 0.000 0.000 0.212 187 A C 1.807 179.344 177.584 -0.078 0.000 1.153 187 A CA 0.627 52.626 52.037 -0.062 0.000 0.756 187 A CB 0.098 19.058 19.000 -0.067 0.000 0.813 187 A HN 0.135 nan 8.150 nan 0.000 0.471 188 L N -3.321 117.845 121.223 -0.094 0.000 3.076 188 L HA 0.177 4.518 4.340 0.000 0.000 0.271 188 L C 0.178 177.021 176.870 -0.045 0.000 1.152 188 L CA -0.187 54.601 54.840 -0.088 0.000 0.996 188 L CB 0.282 42.236 42.059 -0.175 0.000 1.453 188 L HN 0.192 nan 8.230 nan 0.000 0.571 189 Q N 1.063 120.838 119.800 -0.041 0.000 2.443 189 Q HA -0.147 4.194 4.340 0.000 0.000 0.337 189 Q C -2.267 173.733 176.000 0.001 0.000 1.401 189 Q CA 0.322 56.115 55.803 -0.017 0.000 0.943 189 Q CB -1.258 27.475 28.738 -0.009 0.000 1.177 189 Q HN 0.301 nan 8.270 nan 0.000 0.394 190 P HA 0.255 nan 4.420 nan 0.000 0.281 190 P C -0.038 177.296 177.300 0.058 0.000 1.281 190 P CA 0.177 63.307 63.100 0.050 0.000 0.811 190 P CB 1.061 32.800 31.700 0.065 0.000 1.154 191 A N -0.163 122.710 122.820 0.088 0.000 2.119 191 A HA 0.407 4.728 4.320 0.000 0.000 0.216 191 A C 1.060 178.711 177.584 0.112 0.000 1.152 191 A CA 1.362 53.447 52.037 0.080 0.000 0.708 191 A CB -1.025 18.018 19.000 0.073 0.000 0.805 191 A HN 0.816 nan 8.150 nan 0.000 0.460 192 G N -2.517 106.372 108.800 0.149 0.000 2.355 192 G HA2 0.507 4.468 3.960 0.000 0.000 0.296 192 G HA3 0.507 4.468 3.960 0.000 0.000 0.296 192 G C -1.479 173.442 174.900 0.035 0.000 1.507 192 G CA 0.188 45.402 45.100 0.190 0.000 0.823 192 G HN 1.329 nan 8.290 nan 0.000 0.569 193 V N -0.592 119.123 119.914 -0.331 0.000 3.048 193 V HA 0.993 5.113 4.120 0.000 0.000 0.303 193 V C -0.303 175.072 176.094 -1.199 0.000 1.214 193 V CA 0.460 62.244 62.300 -0.860 0.000 0.984 193 V CB 2.036 33.641 31.823 -0.364 0.000 1.054 193 V HN 2.177 nan 8.190 nan 0.000 0.430 194 G N 3.116 110.987 108.800 -1.549 0.000 2.638 194 G HA2 0.700 4.660 3.960 0.000 0.000 0.302 194 G HA3 0.700 4.660 3.960 0.000 0.000 0.302 194 G C -1.801 172.872 174.900 -0.379 0.000 1.365 194 G CA -0.620 43.955 45.100 -0.875 0.000 0.987 194 G HN 1.184 nan 8.290 nan 0.000 0.495 195 V N 1.405 121.313 119.914 -0.011 0.000 2.623 195 V HA 0.598 4.718 4.120 0.000 0.000 0.304 195 V C -0.551 175.668 176.094 0.209 0.000 1.054 195 V CA -0.697 61.675 62.300 0.120 0.000 0.882 195 V CB 1.770 33.601 31.823 0.013 0.000 1.002 195 V HN 0.632 nan 8.190 nan 0.000 0.424 196 V N 5.951 126.025 119.914 0.266 0.000 2.604 196 V HA 0.610 4.730 4.120 0.000 0.000 0.305 196 V C -0.542 175.622 176.094 0.116 0.000 1.043 196 V CA -0.450 61.972 62.300 0.204 0.000 0.888 196 V CB 2.153 34.111 31.823 0.225 0.000 0.995 196 V HN 0.720 nan 8.190 nan 0.000 0.429 197 I N 4.262 124.876 120.570 0.073 0.000 2.499 197 I HA 0.493 4.663 4.170 0.000 0.000 0.288 197 I C -0.516 175.624 176.117 0.038 0.000 1.048 197 I CA -0.504 60.804 61.300 0.013 0.000 1.062 197 I CB 2.230 40.245 38.000 0.026 0.000 1.238 197 I HN 0.775 nan 8.210 nan 0.000 0.426 198 E N 6.075 126.283 120.200 0.013 0.000 2.187 198 E HA 0.879 5.229 4.350 0.000 0.000 0.268 198 E C -1.293 175.318 176.600 0.019 0.000 0.896 198 E CA -0.929 55.495 56.400 0.039 0.000 0.766 198 E CB 2.710 32.449 29.700 0.065 0.000 1.142 198 E HN 0.613 nan 8.360 nan 0.000 0.408 199 A N 2.348 125.193 122.820 0.042 0.000 2.609 199 A HA 0.675 4.995 4.320 0.000 0.000 0.291 199 A C -0.918 176.689 177.584 0.037 0.000 1.096 199 A CA -0.826 51.228 52.037 0.029 0.000 0.684 199 A CB 2.158 21.204 19.000 0.076 0.000 1.282 199 A HN 0.505 nan 8.150 nan 0.000 0.412 200 T N 1.686 116.247 114.554 0.012 0.000 2.797 200 T HA 0.501 4.851 4.350 0.000 0.000 0.279 200 T C -0.862 173.838 174.700 0.001 0.000 0.991 200 T CA -0.185 61.946 62.100 0.051 0.000 0.979 200 T CB 0.437 69.333 68.868 0.046 0.000 0.943 200 T HN 0.513 nan 8.240 nan 0.000 0.444 201 H N 3.978 123.085 119.070 0.063 0.000 2.640 201 H HA 0.196 4.752 4.556 0.000 0.000 0.297 201 H C 0.678 176.039 175.328 0.055 0.000 1.073 201 H CA -0.611 55.484 56.048 0.079 0.000 1.305 201 H CB 1.419 31.174 29.762 -0.012 0.000 1.404 201 H HN 0.457 nan 8.280 nan 0.000 0.459 202 M N 2.699 122.382 119.600 0.139 0.000 2.202 202 M HA -0.172 4.308 4.480 0.000 0.000 0.262 202 M C 2.494 178.831 176.300 0.062 0.000 1.063 202 M CA 1.257 56.608 55.300 0.085 0.000 1.097 202 M CB -0.449 32.191 32.600 0.066 0.000 1.382 202 M HN 0.760 nan 8.290 nan 0.000 0.413 203 C N -1.881 117.461 119.300 0.070 0.000 2.419 203 C HA -0.041 4.420 4.460 0.000 0.000 0.283 203 C C 2.406 177.332 174.990 -0.107 0.000 1.373 203 C CA 0.501 59.488 59.018 -0.052 0.000 1.781 203 C CB -1.237 26.425 27.740 -0.130 0.000 1.886 203 C HN 0.560 nan 8.230 nan 0.000 0.520 204 M N 1.000 120.588 119.600 -0.020 0.000 2.556 204 M HA 0.217 4.697 4.480 0.000 0.000 0.264 204 M C 2.179 178.477 176.300 -0.003 0.000 1.163 204 M CA 1.130 56.412 55.300 -0.030 0.000 1.186 204 M CB -0.649 31.947 32.600 -0.007 0.000 1.321 204 M HN 0.181 nan 8.290 nan 0.000 0.485 205 V N 0.575 120.506 119.914 0.028 0.000 2.287 205 V HA -0.251 3.869 4.120 0.000 0.000 0.248 205 V C 1.850 177.952 176.094 0.015 0.000 1.053 205 V CA 1.598 63.914 62.300 0.026 0.000 1.027 205 V CB -0.665 31.182 31.823 0.039 0.000 0.646 205 V HN 0.464 nan 8.190 nan 0.000 0.447 206 M N 0.061 119.668 119.600 0.012 0.000 2.915 206 M HA 0.130 4.610 4.480 0.000 0.000 0.206 206 M C 0.412 176.712 176.300 0.001 0.000 1.271 206 M CA 0.861 56.167 55.300 0.010 0.000 1.122 206 M CB -0.320 32.290 32.600 0.016 0.000 1.655 206 M HN 0.215 nan 8.290 nan 0.000 0.434 207 R N -0.162 120.336 120.500 -0.004 0.000 2.522 207 R HA 0.379 4.720 4.340 0.000 0.000 0.418 207 R C -0.262 176.036 176.300 -0.004 0.000 0.973 207 R CA -0.419 55.676 56.100 -0.008 0.000 1.096 207 R CB 1.098 31.384 30.300 -0.024 0.000 1.449 207 R HN 0.484 nan 8.270 nan 0.000 0.622 212 M N 3.400 123.015 119.600 0.026 0.000 2.337 212 M HA -0.124 4.356 4.480 0.000 0.000 0.261 212 M C 1.148 177.465 176.300 0.029 0.000 1.067 212 M CA 2.131 57.448 55.300 0.029 0.000 1.074 212 M CB -0.585 32.029 32.600 0.024 0.000 1.395 212 M HN 0.388 nan 8.290 nan 0.000 0.431 213 N N -2.179 116.535 118.700 0.024 0.000 2.409 213 N HA 0.005 4.745 4.740 0.000 0.000 0.174 213 N C 0.617 176.142 175.510 0.025 0.000 1.037 213 N CA 0.286 53.349 53.050 0.022 0.000 0.898 213 N CB -0.245 38.252 38.487 0.017 0.000 1.010 213 N HN 0.244 nan 8.380 nan 0.000 0.445 214 S N 0.629 116.346 115.700 0.028 0.000 2.537 214 S HA 0.107 4.577 4.470 0.000 0.000 0.286 214 S C -0.558 174.070 174.600 0.046 0.000 1.299 214 S CA -0.183 58.035 58.200 0.030 0.000 1.067 214 S CB 0.333 63.549 63.200 0.025 0.000 0.864 214 S HN 0.219 nan 8.310 nan 0.000 0.494 215 K N 2.809 123.235 120.400 0.044 0.000 2.422 215 K HA 0.385 4.705 4.320 0.000 0.000 0.251 215 K C -1.033 175.601 176.600 0.057 0.000 0.933 215 K CA -0.726 55.595 56.287 0.058 0.000 0.798 215 K CB 2.112 34.639 32.500 0.045 0.000 1.238 215 K HN 0.487 nan 8.250 nan 0.000 0.428 216 T N 1.668 116.272 114.554 0.084 0.000 2.795 216 T HA 0.367 4.717 4.350 0.000 0.000 0.282 216 T C -0.604 174.132 174.700 0.061 0.000 0.980 216 T CA -0.572 61.568 62.100 0.068 0.000 1.012 216 T CB 1.038 69.964 68.868 0.097 0.000 0.936 216 T HN 0.147 nan 8.240 nan 0.000 0.457 217 V N 4.224 124.165 119.914 0.045 0.000 2.487 217 V HA 0.659 4.779 4.120 0.000 0.000 0.298 217 V C 0.293 176.415 176.094 0.046 0.000 1.028 217 V CA -0.865 61.464 62.300 0.049 0.000 0.860 217 V CB 1.751 33.601 31.823 0.045 0.000 0.991 217 V HN 1.114 nan 8.190 nan 0.000 0.427 218 T N 0.933 115.519 114.554 0.053 0.000 2.916 218 T HA 0.901 5.251 4.350 0.000 0.000 0.292 218 T C -0.368 174.373 174.700 0.068 0.000 1.055 218 T CA -0.632 61.498 62.100 0.050 0.000 1.009 218 T CB 2.072 70.964 68.868 0.040 0.000 1.118 218 T HN 0.909 nan 8.240 nan 0.000 0.497 219 S N 0.003 115.744 115.700 0.068 0.000 2.570 219 S HA 0.755 5.225 4.470 0.000 0.000 0.270 219 S C -1.218 173.423 174.600 0.068 0.000 1.149 219 S CA -0.862 57.394 58.200 0.092 0.000 0.837 219 S CB 1.816 65.093 63.200 0.129 0.000 1.124 219 S HN 0.878 nan 8.310 nan 0.000 0.465 220 T N 3.329 117.921 114.554 0.063 0.000 2.949 220 T HA 0.511 4.861 4.350 0.000 0.000 0.300 220 T C -1.045 173.666 174.700 0.019 0.000 0.988 220 T CA -0.568 61.548 62.100 0.026 0.000 0.993 220 T CB 1.025 69.885 68.868 -0.014 0.000 0.984 220 T HN 0.634 nan 8.240 nan 0.000 0.442 221 M N 4.754 124.381 119.600 0.045 0.000 2.181 221 M HA 0.534 5.015 4.480 0.000 0.000 0.323 221 M C -0.938 175.393 176.300 0.050 0.000 1.004 221 M CA -0.487 54.856 55.300 0.071 0.000 0.941 221 M CB 1.159 33.859 32.600 0.167 0.000 1.579 221 M HN 0.433 nan 8.290 nan 0.000 0.427 222 L N 1.158 122.389 121.223 0.013 0.000 2.341 222 L HA 0.928 5.268 4.340 0.000 0.000 0.267 222 L C 1.048 177.964 176.870 0.077 0.000 1.009 222 L CA -0.626 54.226 54.840 0.019 0.000 0.819 222 L CB 1.861 43.899 42.059 -0.035 0.000 1.323 222 L HN 0.925 nan 8.230 nan 0.000 0.425 223 G N 0.893 109.733 108.800 0.066 0.000 2.574 223 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 223 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 223 G C 0.859 175.825 174.900 0.110 0.000 1.212 223 G CA 0.693 45.843 45.100 0.083 0.000 0.979 223 G HN 1.005 nan 8.290 nan 0.000 0.557 224 V N -2.267 117.723 119.914 0.126 0.000 2.720 224 V HA 0.068 4.188 4.120 0.000 0.000 0.256 224 V C 2.480 178.609 176.094 0.058 0.000 1.082 224 V CA 2.845 65.185 62.300 0.067 0.000 1.101 224 V CB -0.919 30.916 31.823 0.021 0.000 0.693 224 V HN 0.621 nan 8.190 nan 0.000 0.479 225 F N 0.789 120.722 119.950 -0.029 0.000 2.293 225 F HA 0.011 4.538 4.527 0.000 0.000 0.300 225 F C 2.770 178.570 175.800 -0.000 0.000 1.086 225 F CA 2.084 60.065 58.000 -0.031 0.000 1.375 225 F CB -0.133 38.816 39.000 -0.085 0.000 1.045 225 F HN 0.101 nan 8.300 nan 0.000 0.516 226 R N 0.315 120.920 120.500 0.175 0.000 2.075 226 R HA -0.059 4.281 4.340 0.000 0.000 0.220 226 R C 1.847 178.184 176.300 0.061 0.000 1.118 226 R CA 1.136 57.298 56.100 0.104 0.000 0.986 226 R CB -0.053 30.294 30.300 0.078 0.000 0.884 226 R HN 0.064 nan 8.270 nan 0.000 0.439 227 E N 0.658 120.885 120.200 0.046 0.000 2.230 227 E HA -0.066 4.285 4.350 0.000 0.000 0.192 227 E C -0.280 176.323 176.600 0.005 0.000 0.987 227 E CA 0.557 56.971 56.400 0.023 0.000 0.841 227 E CB -0.069 29.643 29.700 0.020 0.000 0.783 227 E HN 0.263 nan 8.360 nan 0.000 0.481 228 D N 1.385 121.778 120.400 -0.012 0.000 2.412 228 D HA 0.083 4.723 4.640 0.000 0.000 0.224 228 D C -1.627 174.646 176.300 -0.045 0.000 1.093 228 D CA -2.496 51.482 54.000 -0.037 0.000 0.850 228 D CB 1.522 42.284 40.800 -0.064 0.000 1.046 228 D HN -0.208 nan 8.370 nan 0.000 0.507 229 P HA -0.179 nan 4.420 nan 0.000 0.219 229 P C 0.880 178.159 177.300 -0.034 0.000 1.146 229 P CA 0.861 63.950 63.100 -0.018 0.000 0.808 229 P CB 0.464 32.159 31.700 -0.008 0.000 0.779 230 K N -0.375 119.996 120.400 -0.049 0.000 2.057 230 K HA -0.028 4.293 4.320 0.000 0.000 0.206 230 K C 2.180 178.724 176.600 -0.093 0.000 1.050 230 K CA 1.384 57.637 56.287 -0.057 0.000 0.935 230 K CB -1.346 31.122 32.500 -0.054 0.000 0.715 230 K HN 0.166 nan 8.250 nan 0.000 0.439 231 T N 1.396 115.857 114.554 -0.155 0.000 2.746 231 T HA -0.126 4.224 4.350 0.000 0.000 0.267 231 T C 1.986 176.503 174.700 -0.304 0.000 1.039 231 T CA 1.131 63.053 62.100 -0.298 0.000 1.142 231 T CB -0.071 68.525 68.868 -0.453 0.000 0.866 231 T HN 0.272 nan 8.240 nan 0.000 0.444 232 R N 0.871 121.266 120.500 -0.174 0.000 2.081 232 R HA -0.104 4.237 4.340 0.000 0.000 0.235 232 R C 2.318 178.665 176.300 0.078 0.000 1.131 232 R CA 1.604 57.713 56.100 0.015 0.000 0.960 232 R CB -0.100 30.235 30.300 0.058 0.000 0.856 232 R HN 0.478 nan 8.270 nan 0.000 0.436 233 E N 0.011 120.218 120.200 0.013 0.000 2.051 233 E HA -0.248 4.102 4.350 0.000 0.000 0.192 233 E C 1.905 178.509 176.600 0.007 0.000 0.991 233 E CA 1.616 58.021 56.400 0.008 0.000 0.799 233 E CB -0.032 29.662 29.700 -0.011 0.000 0.748 233 E HN 0.426 nan 8.360 nan 0.000 0.449 234 E N 0.112 120.310 120.200 -0.002 0.000 2.077 234 E HA -0.232 4.119 4.350 0.000 0.000 0.193 234 E C 1.897 178.541 176.600 0.073 0.000 0.989 234 E CA 1.010 57.414 56.400 0.007 0.000 0.800 234 E CB -0.168 29.518 29.700 -0.023 0.000 0.746 234 E HN 0.206 nan 8.360 nan 0.000 0.452 235 F N 1.532 121.446 119.950 -0.060 0.000 2.069 235 F HA -0.156 4.372 4.527 0.001 0.000 0.298 235 F C 1.872 177.692 175.800 0.033 0.000 1.113 235 F CA 1.496 59.517 58.000 0.035 0.000 1.214 235 F CB -0.495 38.606 39.000 0.168 0.000 0.978 235 F HN 0.025 nan 8.300 nan 0.000 0.474 236 L N -0.589 120.550 121.223 -0.139 0.000 2.191 236 L HA -0.222 4.118 4.340 0.000 0.000 0.212 236 L C 2.292 179.042 176.870 -0.202 0.000 1.103 236 L CA 1.645 56.326 54.840 -0.264 0.000 0.769 236 L CB -1.112 40.885 42.059 -0.103 0.000 0.908 236 L HN 0.202 nan 8.230 nan 0.000 0.438 237 T N -0.240 114.247 114.554 -0.112 0.000 2.812 237 T HA -0.067 4.284 4.350 0.000 0.000 0.264 237 T C 1.741 176.382 174.700 -0.098 0.000 1.042 237 T CA 0.739 62.787 62.100 -0.086 0.000 1.140 237 T CB 0.010 68.851 68.868 -0.045 0.000 0.870 237 T HN 0.023 nan 8.240 nan 0.000 0.445 238 L N 1.441 122.614 121.223 -0.083 0.000 2.376 238 L HA 0.171 4.511 4.340 0.000 0.000 0.219 238 L C 2.024 178.819 176.870 -0.125 0.000 1.133 238 L CA 1.115 55.917 54.840 -0.062 0.000 0.816 238 L CB -0.878 41.191 42.059 0.017 0.000 0.933 238 L HN 0.478 nan 8.230 nan 0.000 0.449 239 I N -4.735 115.680 120.570 -0.257 0.000 3.172 239 I HA 0.125 4.295 4.170 0.000 0.000 0.278 239 I C 1.181 177.082 176.117 -0.359 0.000 1.174 239 I CA -0.037 61.042 61.300 -0.369 0.000 1.445 239 I CB -0.104 37.516 38.000 -0.633 0.000 1.175 239 I HN -0.168 nan 8.210 nan 0.000 0.447 240 R N 3.682 124.009 120.500 -0.288 0.000 4.154 240 R HA 0.249 4.590 4.340 0.000 0.000 0.186 240 R C -0.099 176.121 176.300 -0.134 0.000 1.750 240 R CA 0.148 56.125 56.100 -0.205 0.000 1.431 240 R CB -0.710 29.496 30.300 -0.156 0.000 1.383 240 R HN 0.640 nan 8.270 nan 0.000 0.788 241 S N 0.000 115.624 115.700 -0.126 0.000 2.498 241 S HA 0.000 4.470 4.470 0.000 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 241 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517