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 2fyi_1_A DATA FIRST_RESID 85 DATA SEQUENCE SHMTNDTSGV LTIATTHTQA RYSLPEVIKA FRELFPEVRL ELIQGTPQEI DATA SEQUENCE ATLLQNGEAD IGIASERLSN DPQLVAFPWF RWHHSLLVPH DHPLTQISPL DATA SEQUENCE TLESIAKWPL ITYRQGITGR SRIDDAFARK GLLADIVLSA QDSDVIKTYV DATA SEQUENCE ALGLGIGLVA EQSSGEQEEE NLIRLDTRHL FDANTVWLGL KRGQLQRNYV DATA SEQUENCE WRFLELCNAG LSVEDIKRQV MES 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 85 S HA 0.000 nan 4.470 nan 0.000 0.327 85 S C 0.000 174.558 174.600 -0.070 0.000 1.055 85 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 85 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 86 H N 1.712 120.730 119.070 -0.086 0.000 2.622 86 H HA 0.328 4.883 4.556 -0.000 0.000 0.269 86 H C 1.623 176.924 175.328 -0.045 0.000 0.977 86 H CA 0.469 56.478 56.048 -0.064 0.000 1.179 86 H CB -0.516 29.220 29.762 -0.045 0.000 1.458 86 H HN 0.575 nan 8.280 nan 0.000 0.531 87 M N 1.391 120.640 119.600 -0.586 0.000 2.267 87 M HA -0.035 4.445 4.480 -0.001 0.000 0.263 87 M C 1.083 177.294 176.300 -0.147 0.000 1.063 87 M CA 2.202 57.286 55.300 -0.359 0.000 1.090 87 M CB -0.406 32.028 32.600 -0.277 0.000 1.392 87 M HN 0.169 nan 8.290 nan 0.000 0.422 88 T N -4.206 110.263 114.554 -0.141 0.000 3.170 88 T HA 0.282 4.631 4.350 -0.001 0.000 0.288 88 T C 1.035 175.706 174.700 -0.049 0.000 0.992 88 T CA -0.456 61.605 62.100 -0.066 0.000 0.909 88 T CB -0.279 68.440 68.868 -0.248 0.000 1.133 88 T HN 0.181 nan 8.240 nan 0.000 0.530 89 N N 2.820 121.493 118.700 -0.046 0.000 2.192 89 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 89 N C 0.827 176.350 175.510 0.022 0.000 1.013 89 N CA 1.397 54.439 53.050 -0.014 0.000 0.863 89 N CB -0.064 38.431 38.487 0.013 0.000 0.990 89 N HN 0.586 nan 8.380 nan 0.000 0.430 90 D N -1.083 119.343 120.400 0.044 0.000 2.469 90 D HA 0.057 4.697 4.640 -0.001 0.000 0.215 90 D C -0.219 176.133 176.300 0.087 0.000 1.154 90 D CA 0.018 54.050 54.000 0.054 0.000 0.832 90 D CB 0.365 41.190 40.800 0.042 0.000 1.008 90 D HN -0.017 nan 8.370 nan 0.000 0.506 91 T N 1.333 115.973 114.554 0.143 0.000 2.934 91 T HA 0.181 4.530 4.350 -0.001 0.000 0.306 91 T C 0.392 175.180 174.700 0.147 0.000 1.042 91 T CA 0.498 62.721 62.100 0.205 0.000 1.145 91 T CB 0.981 70.085 68.868 0.393 0.000 0.982 91 T HN 0.041 nan 8.240 nan 0.000 0.544 92 S N 1.760 117.542 115.700 0.136 0.000 2.564 92 S HA 0.893 5.362 4.470 -0.001 0.000 0.274 92 S C -0.352 174.323 174.600 0.125 0.000 1.124 92 S CA 0.171 58.414 58.200 0.072 0.000 0.869 92 S CB 1.947 65.180 63.200 0.055 0.000 1.105 92 S HN 1.280 nan 8.310 nan 0.000 0.472 93 G N 0.712 109.524 108.800 0.021 0.000 2.356 93 G HA2 0.368 4.328 3.960 -0.001 0.000 0.288 93 G HA3 0.368 4.328 3.960 -0.001 0.000 0.288 93 G C -1.963 172.895 174.900 -0.070 0.000 1.302 93 G CA -0.036 45.111 45.100 0.078 0.000 0.887 93 G HN 1.414 nan 8.290 nan 0.000 0.521 94 V N 0.537 120.459 119.914 0.012 0.000 2.417 94 V HA 0.655 4.774 4.120 -0.001 0.000 0.291 94 V C -0.344 175.725 176.094 -0.041 0.000 1.024 94 V CA -0.663 61.602 62.300 -0.059 0.000 0.861 94 V CB 1.309 33.117 31.823 -0.025 0.000 0.985 94 V HN 0.885 nan 8.190 nan 0.000 0.436 95 L N 5.056 126.177 121.223 -0.170 0.000 2.265 95 L HA 0.647 4.986 4.340 -0.001 0.000 0.289 95 L C 0.190 176.949 176.870 -0.184 0.000 1.033 95 L CA 0.649 55.404 54.840 -0.142 0.000 0.814 95 L CB 1.511 43.385 42.059 -0.309 0.000 1.203 95 L HN 0.705 nan 8.230 nan 0.000 0.423 96 T N 6.807 121.266 114.554 -0.158 0.000 2.758 96 T HA 0.573 4.923 4.350 -0.001 0.000 0.285 96 T C -0.078 174.490 174.700 -0.220 0.000 0.981 96 T CA -0.017 61.985 62.100 -0.163 0.000 0.965 96 T CB 0.431 69.234 68.868 -0.108 0.000 0.927 96 T HN 0.421 nan 8.240 nan 0.000 0.448 97 I N 2.793 123.218 120.570 -0.242 0.000 2.404 97 I HA 0.623 4.793 4.170 -0.001 0.000 0.293 97 I C 0.147 176.173 176.117 -0.152 0.000 0.992 97 I CA -0.891 60.254 61.300 -0.260 0.000 1.149 97 I CB 1.558 39.340 38.000 -0.363 0.000 1.315 97 I HN 0.624 nan 8.210 nan 0.000 0.446 98 A N 4.477 127.229 122.820 -0.113 0.000 2.304 98 A HA 0.852 5.172 4.320 -0.001 0.000 0.323 98 A C -0.342 177.223 177.584 -0.031 0.000 1.195 98 A CA -0.344 51.655 52.037 -0.062 0.000 0.826 98 A CB 1.566 20.537 19.000 -0.049 0.000 1.184 98 A HN 0.650 nan 8.150 nan 0.000 0.496 99 T N -0.041 114.506 114.554 -0.012 0.000 2.739 99 T HA 0.677 5.027 4.350 -0.001 0.000 0.303 99 T C -0.072 174.643 174.700 0.025 0.000 1.389 99 T CA 0.260 62.371 62.100 0.019 0.000 1.001 99 T CB 1.257 70.141 68.868 0.026 0.000 1.436 99 T HN 1.232 nan 8.240 nan 0.000 0.500 100 T N -0.555 114.023 114.554 0.041 0.000 2.912 100 T HA 0.356 4.705 4.350 -0.001 0.000 0.280 100 T C 1.262 175.989 174.700 0.044 0.000 0.989 100 T CA -0.407 61.724 62.100 0.051 0.000 0.995 100 T CB 0.917 69.817 68.868 0.053 0.000 1.077 100 T HN 0.737 nan 8.240 nan 0.000 0.531 101 H N 0.968 120.025 119.070 -0.021 0.000 2.353 101 H HA -0.137 4.419 4.556 -0.001 0.000 0.298 101 H C 1.687 176.959 175.328 -0.093 0.000 1.103 101 H CA 2.544 58.565 56.048 -0.045 0.000 1.293 101 H CB -0.651 29.111 29.762 -0.001 0.000 1.372 101 H HN 0.777 nan 8.280 nan 0.000 0.501 102 T N 2.087 116.704 114.554 0.105 0.000 2.652 102 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 102 T C 2.087 176.759 174.700 -0.046 0.000 1.039 102 T CA 1.919 64.068 62.100 0.082 0.000 1.153 102 T CB -0.155 68.696 68.868 -0.028 0.000 0.863 102 T HN 0.496 nan 8.240 nan 0.000 0.428 103 Q N 1.226 121.012 119.800 -0.023 0.000 2.137 103 Q HA 0.215 4.554 4.340 -0.001 0.000 0.198 103 Q C 2.664 178.651 176.000 -0.023 0.000 0.960 103 Q CA 1.227 57.057 55.803 0.044 0.000 0.847 103 Q CB -0.930 27.918 28.738 0.183 0.000 0.915 103 Q HN 0.559 nan 8.270 nan 0.000 0.448 104 A N 2.142 124.902 122.820 -0.100 0.000 1.948 104 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 104 A C 2.243 179.669 177.584 -0.263 0.000 1.177 104 A CA 1.565 53.517 52.037 -0.142 0.000 0.636 104 A CB -0.353 18.551 19.000 -0.160 0.000 0.815 104 A HN 0.248 nan 8.150 nan 0.000 0.449 105 R N -2.640 117.541 120.500 -0.532 0.000 2.112 105 R HA 0.060 4.399 4.340 -0.001 0.000 0.216 105 R C 1.316 177.261 176.300 -0.592 0.000 1.080 105 R CA 1.361 57.006 56.100 -0.758 0.000 0.996 105 R CB -0.150 29.265 30.300 -1.476 0.000 0.902 105 R HN 0.745 nan 8.270 nan 0.000 0.449 106 Y N -1.184 119.065 120.300 -0.084 0.000 2.430 106 Y HA 0.247 4.797 4.550 -0.001 0.000 0.248 106 Y C 1.718 177.565 175.900 -0.088 0.000 1.108 106 Y CA -0.226 57.824 58.100 -0.084 0.000 1.264 106 Y CB 1.036 39.432 38.460 -0.107 0.000 1.172 106 Y HN -0.069 nan 8.280 nan 0.000 0.520 107 S N -1.024 114.716 115.700 0.066 0.000 2.882 107 S HA 0.114 4.584 4.470 -0.001 0.000 0.258 107 S C 1.419 176.155 174.600 0.227 0.000 1.081 107 S CA -0.192 58.040 58.200 0.052 0.000 0.886 107 S CB 0.000 63.174 63.200 -0.044 0.000 0.855 107 S HN 0.174 nan 8.310 nan 0.000 0.467 108 L N 2.007 123.386 121.223 0.261 0.000 2.141 108 L HA 0.016 4.355 4.340 -0.001 0.000 0.209 108 L C -1.171 175.802 176.870 0.172 0.000 1.094 108 L CA 1.082 56.094 54.840 0.286 0.000 0.763 108 L CB -1.315 40.873 42.059 0.217 0.000 0.908 108 L HN 0.208 nan 8.230 nan 0.000 0.437 109 P HA -0.224 nan 4.420 nan 0.000 0.215 109 P C 1.383 178.733 177.300 0.084 0.000 1.153 109 P CA 1.325 64.466 63.100 0.067 0.000 0.853 109 P CB 0.144 31.861 31.700 0.028 0.000 0.788 110 E N -0.414 119.837 120.200 0.086 0.000 2.023 110 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 110 E C 1.868 178.523 176.600 0.091 0.000 1.003 110 E CA 1.468 57.914 56.400 0.077 0.000 0.809 110 E CB -0.650 29.090 29.700 0.067 0.000 0.755 110 E HN -0.128 nan 8.360 nan 0.000 0.449 111 V N 1.097 121.081 119.914 0.117 0.000 2.282 111 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 111 V C 2.401 178.557 176.094 0.103 0.000 1.057 111 V CA 2.019 64.354 62.300 0.059 0.000 1.032 111 V CB -0.482 31.338 31.823 -0.005 0.000 0.645 111 V HN 0.367 nan 8.190 nan 0.000 0.447 112 I N -0.704 119.960 120.570 0.157 0.000 2.208 112 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 112 I C 2.602 178.841 176.117 0.204 0.000 1.097 112 I CA 1.602 63.028 61.300 0.211 0.000 1.363 112 I CB -0.427 37.669 38.000 0.160 0.000 1.051 112 I HN 0.284 nan 8.210 nan 0.000 0.413 113 K N 0.762 121.242 120.400 0.132 0.000 2.020 113 K HA -0.238 4.082 4.320 -0.001 0.000 0.212 113 K C 2.282 178.947 176.600 0.108 0.000 1.050 113 K CA 1.785 58.133 56.287 0.102 0.000 0.929 113 K CB -0.394 32.145 32.500 0.066 0.000 0.714 113 K HN 0.343 nan 8.250 nan 0.000 0.443 114 A N 1.237 124.120 122.820 0.105 0.000 1.873 114 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 114 A C 2.052 179.711 177.584 0.125 0.000 1.193 114 A CA 1.596 53.683 52.037 0.083 0.000 0.629 114 A CB -0.892 18.146 19.000 0.062 0.000 0.826 114 A HN 0.395 nan 8.150 nan 0.000 0.447 115 F N 0.421 120.408 119.950 0.061 0.000 2.126 115 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 115 F C 2.454 178.352 175.800 0.164 0.000 1.096 115 F CA 1.985 60.081 58.000 0.159 0.000 1.255 115 F CB -0.112 39.031 39.000 0.239 0.000 0.997 115 F HN 0.114 nan 8.300 nan 0.000 0.479 116 R N 0.165 120.794 120.500 0.215 0.000 2.115 116 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 116 R C 2.162 178.450 176.300 -0.021 0.000 1.111 116 R CA 1.399 57.554 56.100 0.091 0.000 0.976 116 R CB -0.363 30.016 30.300 0.132 0.000 0.870 116 R HN 0.417 nan 8.270 nan 0.000 0.445 117 E N 0.842 121.027 120.200 -0.025 0.000 2.017 117 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 117 E C 2.071 178.580 176.600 -0.152 0.000 0.997 117 E CA 0.961 57.322 56.400 -0.065 0.000 0.804 117 E CB -0.306 29.366 29.700 -0.047 0.000 0.757 117 E HN 0.145 nan 8.360 nan 0.000 0.448 118 L N 0.063 121.151 121.223 -0.225 0.000 2.012 118 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 118 L C 0.801 177.264 176.870 -0.679 0.000 1.073 118 L CA 1.613 56.184 54.840 -0.448 0.000 0.748 118 L CB -0.062 41.701 42.059 -0.492 0.000 0.891 118 L HN -0.049 nan 8.230 nan 0.000 0.431 119 F N 0.266 119.962 119.950 -0.423 0.000 2.449 119 F HA 0.370 4.897 4.527 -0.000 0.000 0.329 119 F C -1.484 174.138 175.800 -0.297 0.000 1.245 119 F CA -2.012 55.728 58.000 -0.435 0.000 1.193 119 F CB 0.202 38.727 39.000 -0.793 0.000 1.425 119 F HN 0.009 nan 8.300 nan 0.000 0.544 120 P HA -0.168 nan 4.420 nan 0.000 0.220 120 P C 0.773 178.071 177.300 -0.003 0.000 1.148 120 P CA 1.472 64.556 63.100 -0.027 0.000 0.803 120 P CB 0.485 32.167 31.700 -0.030 0.000 0.782 121 E N -0.449 119.758 120.200 0.012 0.000 2.465 121 E HA 0.123 4.472 4.350 -0.001 0.000 0.191 121 E C 0.187 176.777 176.600 -0.018 0.000 1.053 121 E CA -0.107 56.299 56.400 0.009 0.000 0.869 121 E CB 0.419 30.135 29.700 0.026 0.000 0.977 121 E HN 0.146 nan 8.360 nan 0.000 0.483 122 V N 1.962 121.843 119.914 -0.055 0.000 2.394 122 V HA 0.185 4.304 4.120 -0.001 0.000 0.282 122 V C 0.517 176.556 176.094 -0.093 0.000 1.031 122 V CA -0.683 61.515 62.300 -0.170 0.000 0.881 122 V CB 1.657 33.208 31.823 -0.452 0.000 0.982 122 V HN 0.051 nan 8.190 nan 0.000 0.451 123 R N 4.418 124.856 120.500 -0.103 0.000 2.401 123 R HA 0.341 4.681 4.340 -0.001 0.000 0.299 123 R C -0.928 175.327 176.300 -0.075 0.000 1.064 123 R CA -0.497 55.568 56.100 -0.059 0.000 1.000 123 R CB 0.527 30.797 30.300 -0.049 0.000 0.973 123 R HN 0.561 nan 8.270 nan 0.000 0.438 124 L N 4.184 125.390 121.223 -0.028 0.000 2.272 124 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 124 L C -1.036 175.790 176.870 -0.072 0.000 1.032 124 L CA 0.122 54.926 54.840 -0.061 0.000 0.810 124 L CB 1.542 43.607 42.059 0.009 0.000 1.205 124 L HN 0.707 nan 8.230 nan 0.000 0.422 125 E N 5.575 125.712 120.200 -0.105 0.000 2.238 125 E HA 0.597 4.946 4.350 -0.001 0.000 0.267 125 E C -1.356 175.181 176.600 -0.105 0.000 0.887 125 E CA -0.716 55.633 56.400 -0.085 0.000 0.769 125 E CB 2.182 31.838 29.700 -0.072 0.000 1.187 125 E HN 0.492 nan 8.360 nan 0.000 0.416 126 L N 3.608 124.783 121.223 -0.080 0.000 2.362 126 L HA 0.598 4.938 4.340 -0.001 0.000 0.271 126 L C -0.448 176.387 176.870 -0.059 0.000 1.002 126 L CA -0.949 53.843 54.840 -0.081 0.000 0.818 126 L CB 1.261 43.280 42.059 -0.068 0.000 1.298 126 L HN 0.482 nan 8.230 nan 0.000 0.420 127 I N 1.786 122.322 120.570 -0.057 0.000 2.433 127 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 127 I C -0.301 175.800 176.117 -0.027 0.000 1.001 127 I CA -0.565 60.713 61.300 -0.037 0.000 1.119 127 I CB 2.110 40.089 38.000 -0.036 0.000 1.289 127 I HN 0.690 nan 8.210 nan 0.000 0.438 128 Q N 4.177 123.969 119.800 -0.014 0.000 2.241 128 Q HA 0.698 5.037 4.340 -0.001 0.000 0.254 128 Q C -0.618 175.389 176.000 0.011 0.000 0.917 128 Q CA -0.409 55.395 55.803 0.001 0.000 0.919 128 Q CB 2.094 30.839 28.738 0.011 0.000 1.237 128 Q HN 0.984 nan 8.270 nan 0.000 0.434 129 G N 0.941 109.753 108.800 0.019 0.000 2.600 129 G HA2 0.355 4.315 3.960 -0.001 0.000 0.293 129 G HA3 0.355 4.315 3.960 -0.001 0.000 0.293 129 G C -0.906 174.012 174.900 0.030 0.000 1.408 129 G CA -0.307 44.806 45.100 0.021 0.000 0.782 129 G HN 0.658 nan 8.290 nan 0.000 0.482 130 T N -1.224 113.346 114.554 0.027 0.000 2.868 130 T HA 0.477 4.827 4.350 -0.001 0.000 0.292 130 T C -1.490 173.227 174.700 0.028 0.000 1.028 130 T CA -1.047 61.072 62.100 0.031 0.000 1.059 130 T CB 1.864 70.748 68.868 0.027 0.000 0.991 130 T HN 0.109 nan 8.240 nan 0.000 0.531 131 P HA -0.139 nan 4.420 nan 0.000 0.216 131 P C 1.663 178.974 177.300 0.018 0.000 1.150 131 P CA 1.165 64.285 63.100 0.034 0.000 0.837 131 P CB 0.024 31.750 31.700 0.044 0.000 0.786 132 Q N 0.146 119.954 119.800 0.013 0.000 2.119 132 Q HA -0.194 4.146 4.340 -0.001 0.000 0.201 132 Q C 2.026 178.026 176.000 0.000 0.000 0.972 132 Q CA 1.426 57.232 55.803 0.004 0.000 0.847 132 Q CB -0.422 28.319 28.738 0.005 0.000 0.903 132 Q HN 0.180 nan 8.270 nan 0.000 0.433 133 E N 0.459 120.662 120.200 0.004 0.000 2.085 133 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 133 E C 1.953 178.551 176.600 -0.005 0.000 0.994 133 E CA 1.656 58.056 56.400 -0.000 0.000 0.801 133 E CB -0.077 29.625 29.700 0.003 0.000 0.743 133 E HN 0.480 nan 8.360 nan 0.000 0.453 134 I N 0.601 121.171 120.570 0.000 0.000 2.226 134 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 134 I C 2.507 178.618 176.117 -0.010 0.000 1.100 134 I CA 0.983 62.282 61.300 -0.003 0.000 1.374 134 I CB -0.482 37.525 38.000 0.011 0.000 1.057 134 I HN 0.127 nan 8.210 nan 0.000 0.413 135 A N 0.648 123.462 122.820 -0.010 0.000 1.902 135 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 135 A C 2.402 179.973 177.584 -0.022 0.000 1.181 135 A CA 2.453 54.478 52.037 -0.020 0.000 0.623 135 A CB -1.077 17.908 19.000 -0.025 0.000 0.818 135 A HN 0.381 nan 8.150 nan 0.000 0.443 136 T N 0.542 115.085 114.554 -0.018 0.000 2.746 136 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 136 T C 1.794 176.481 174.700 -0.022 0.000 1.039 136 T CA 1.522 63.611 62.100 -0.019 0.000 1.142 136 T CB -0.412 68.448 68.868 -0.014 0.000 0.866 136 T HN 0.376 nan 8.240 nan 0.000 0.444 137 L N 0.361 121.570 121.223 -0.023 0.000 2.083 137 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 137 L C 2.465 179.313 176.870 -0.035 0.000 1.083 137 L CA 1.017 55.840 54.840 -0.029 0.000 0.752 137 L CB -0.581 41.459 42.059 -0.031 0.000 0.899 137 L HN 0.254 nan 8.230 nan 0.000 0.433 138 L N -0.835 120.367 121.223 -0.035 0.000 2.027 138 L HA -0.223 4.117 4.340 -0.001 0.000 0.206 138 L C 2.708 179.557 176.870 -0.035 0.000 1.074 138 L CA 1.282 56.098 54.840 -0.039 0.000 0.745 138 L CB -0.432 41.607 42.059 -0.034 0.000 0.898 138 L HN 0.320 nan 8.230 nan 0.000 0.433 139 Q N -0.152 119.631 119.800 -0.030 0.000 2.135 139 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 139 Q C 1.645 177.630 176.000 -0.025 0.000 0.981 139 Q CA 1.541 57.329 55.803 -0.026 0.000 0.856 139 Q CB -0.162 28.561 28.738 -0.024 0.000 0.902 139 Q HN 0.464 nan 8.270 nan 0.000 0.425 140 N N -0.940 117.744 118.700 -0.026 0.000 2.467 140 N HA 0.024 4.764 4.740 -0.001 0.000 0.184 140 N C 0.891 176.383 175.510 -0.029 0.000 1.106 140 N CA 1.009 54.044 53.050 -0.025 0.000 0.892 140 N CB 0.717 39.191 38.487 -0.023 0.000 0.969 140 N HN 0.417 nan 8.380 nan 0.000 0.454 141 G N 0.978 109.756 108.800 -0.036 0.000 2.189 141 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 141 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 141 G C 0.862 175.734 174.900 -0.046 0.000 0.975 141 G CA 0.462 45.536 45.100 -0.044 0.000 0.644 141 G HN 0.282 nan 8.290 nan 0.000 0.537 142 E N -0.072 120.104 120.200 -0.041 0.000 2.338 142 E HA 0.266 4.615 4.350 -0.001 0.000 0.197 142 E C 1.396 177.964 176.600 -0.054 0.000 1.007 142 E CA 1.263 57.638 56.400 -0.042 0.000 0.849 142 E CB 0.006 29.685 29.700 -0.034 0.000 0.774 142 E HN 1.206 nan 8.360 nan 0.000 0.506 143 A N 0.489 123.271 122.820 -0.064 0.000 2.475 143 A HA 0.381 4.701 4.320 -0.001 0.000 0.301 143 A C 0.046 177.568 177.584 -0.104 0.000 1.059 143 A CA -0.726 51.259 52.037 -0.086 0.000 0.710 143 A CB 1.386 20.336 19.000 -0.082 0.000 1.288 143 A HN -0.208 nan 8.150 nan 0.000 0.408 144 D N 0.471 120.788 120.400 -0.139 0.000 2.149 144 D HA 0.108 4.747 4.640 -0.001 0.000 0.206 144 D C 0.264 176.451 176.300 -0.187 0.000 0.967 144 D CA 1.597 55.493 54.000 -0.174 0.000 0.848 144 D CB 0.187 40.870 40.800 -0.196 0.000 0.998 144 D HN 0.542 nan 8.370 nan 0.000 0.474 145 I N 0.306 120.750 120.570 -0.209 0.000 2.509 145 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 145 I C 0.226 176.270 176.117 -0.122 0.000 1.020 145 I CA -0.902 60.290 61.300 -0.180 0.000 1.088 145 I CB 2.528 40.351 38.000 -0.295 0.000 1.267 145 I HN -0.201 nan 8.210 nan 0.000 0.430 146 G N 6.153 114.928 108.800 -0.043 0.000 2.415 146 G HA2 0.807 4.767 3.960 -0.001 0.000 0.327 146 G HA3 0.807 4.767 3.960 -0.001 0.000 0.327 146 G C -1.001 173.934 174.900 0.057 0.000 1.182 146 G CA -0.398 44.700 45.100 -0.004 0.000 0.924 146 G HN 0.473 nan 8.290 nan 0.000 0.470 147 I N 1.529 122.144 120.570 0.075 0.000 2.468 147 I HA 0.659 4.829 4.170 -0.001 0.000 0.285 147 I C 0.093 176.303 176.117 0.156 0.000 1.039 147 I CA -0.341 61.051 61.300 0.154 0.000 1.074 147 I CB 1.984 40.093 38.000 0.182 0.000 1.228 147 I HN 0.724 nan 8.210 nan 0.000 0.436 148 A N 3.513 126.451 122.820 0.198 0.000 2.586 148 A HA 0.656 4.975 4.320 -0.001 0.000 0.290 148 A C -0.078 177.659 177.584 0.254 0.000 1.086 148 A CA -0.431 51.711 52.037 0.175 0.000 0.665 148 A CB 1.438 20.517 19.000 0.131 0.000 1.279 148 A HN 0.444 nan 8.150 nan 0.000 0.423 149 S N 0.088 115.929 115.700 0.235 0.000 2.503 149 S HA 0.150 4.620 4.470 -0.001 0.000 0.217 149 S C 0.320 175.113 174.600 0.322 0.000 0.999 149 S CA 0.385 58.776 58.200 0.319 0.000 0.914 149 S CB 0.009 63.433 63.200 0.374 0.000 0.782 149 S HN 0.597 nan 8.310 nan 0.000 0.520 150 E N 0.613 120.939 120.200 0.209 0.000 2.299 150 E HA 0.440 4.790 4.350 -0.001 0.000 0.265 150 E C -0.153 176.475 176.600 0.048 0.000 0.911 150 E CA -0.700 55.773 56.400 0.122 0.000 0.789 150 E CB 0.885 30.639 29.700 0.089 0.000 1.246 150 E HN -0.050 nan 8.360 nan 0.000 0.427 151 R N 0.624 121.112 120.500 -0.021 0.000 3.863 151 R HA -0.206 4.134 4.340 -0.001 0.000 0.313 151 R C 0.766 176.997 176.300 -0.116 0.000 1.202 151 R CA 0.587 56.648 56.100 -0.065 0.000 0.852 151 R CB -1.854 28.431 30.300 -0.025 0.000 1.292 151 R HN 0.505 nan 8.270 nan 0.000 0.519 152 L N -1.160 119.938 121.223 -0.210 0.000 2.653 152 L HA 0.042 4.382 4.340 -0.001 0.000 0.230 152 L C 1.954 178.581 176.870 -0.405 0.000 1.055 152 L CA 1.001 55.708 54.840 -0.221 0.000 0.880 152 L CB 0.219 42.220 42.059 -0.097 0.000 1.195 152 L HN 0.194 nan 8.230 nan 0.000 0.492 153 S N -1.946 113.316 115.700 -0.731 0.000 2.593 153 S HA 0.038 4.508 4.470 -0.001 0.000 0.217 153 S C 0.911 175.215 174.600 -0.494 0.000 0.966 153 S CA 0.110 57.774 58.200 -0.894 0.000 0.914 153 S CB -0.362 61.757 63.200 -1.803 0.000 0.776 153 S HN 0.425 nan 8.310 nan 0.000 0.523 154 N N 1.067 119.567 118.700 -0.334 0.000 2.291 154 N HA 0.155 4.895 4.740 -0.001 0.000 0.244 154 N C -1.304 174.116 175.510 -0.150 0.000 1.216 154 N CA -0.089 52.836 53.050 -0.209 0.000 0.879 154 N CB 0.557 38.947 38.487 -0.161 0.000 1.167 154 N HN 0.242 nan 8.380 nan 0.000 0.515 155 D N 0.820 121.127 120.400 -0.155 0.000 2.303 155 D HA 0.204 4.844 4.640 -0.001 0.000 0.236 155 D C -1.797 174.444 176.300 -0.099 0.000 1.068 155 D CA -2.204 51.732 54.000 -0.108 0.000 0.830 155 D CB 1.972 42.715 40.800 -0.096 0.000 1.109 155 D HN -0.048 nan 8.370 nan 0.000 0.496 156 P HA -0.095 nan 4.420 nan 0.000 0.219 156 P C 0.688 177.954 177.300 -0.056 0.000 1.146 156 P CA 1.120 64.182 63.100 -0.064 0.000 0.808 156 P CB 0.339 32.010 31.700 -0.048 0.000 0.779 157 Q N -1.554 118.215 119.800 -0.053 0.000 2.319 157 Q HA 0.197 4.537 4.340 -0.001 0.000 0.202 157 Q C 0.427 176.401 176.000 -0.043 0.000 0.896 157 Q CA 0.008 55.786 55.803 -0.041 0.000 0.942 157 Q CB 0.155 28.873 28.738 -0.033 0.000 1.083 157 Q HN 0.289 nan 8.270 nan 0.000 0.510 158 L N -0.551 120.634 121.223 -0.063 0.000 2.286 158 L HA 0.634 4.973 4.340 -0.001 0.000 0.265 158 L C -0.534 176.280 176.870 -0.093 0.000 1.012 158 L CA -1.270 53.532 54.840 -0.064 0.000 0.818 158 L CB 1.861 43.878 42.059 -0.070 0.000 1.337 158 L HN -0.296 nan 8.230 nan 0.000 0.438 159 V N 0.529 120.389 119.914 -0.089 0.000 2.577 159 V HA 0.760 4.880 4.120 -0.001 0.000 0.303 159 V C -0.425 175.527 176.094 -0.237 0.000 1.042 159 V CA -0.485 61.706 62.300 -0.180 0.000 0.872 159 V CB 1.621 33.370 31.823 -0.123 0.000 0.998 159 V HN 0.834 nan 8.190 nan 0.000 0.423 160 A N 4.632 127.235 122.820 -0.361 0.000 2.365 160 A HA 0.978 5.298 4.320 -0.001 0.000 0.318 160 A C -1.329 176.172 177.584 -0.138 0.000 1.091 160 A CA -0.385 51.560 52.037 -0.154 0.000 0.763 160 A CB 1.131 20.018 19.000 -0.189 0.000 1.248 160 A HN 0.605 nan 8.150 nan 0.000 0.442 161 F N 1.834 122.032 119.950 0.414 0.000 2.508 161 F HA 0.557 5.084 4.527 -0.000 0.000 0.325 161 F C -2.199 173.818 175.800 0.361 0.000 1.090 161 F CA -2.616 55.613 58.000 0.382 0.000 0.945 161 F CB 2.081 41.212 39.000 0.217 0.000 1.156 161 F HN 0.282 nan 8.300 nan 0.000 0.463 162 P HA -0.051 nan 4.420 nan 0.000 0.276 162 P C -0.319 177.037 177.300 0.094 0.000 1.243 162 P CA 0.027 63.005 63.100 -0.204 0.000 0.768 162 P CB 0.996 32.530 31.700 -0.277 0.000 0.856 163 W N 6.835 128.010 121.300 -0.208 0.000 2.633 163 W HA 0.182 4.842 4.660 -0.001 0.000 0.295 163 W C -0.123 176.426 176.519 0.050 0.000 1.133 163 W CA 0.903 58.218 57.345 -0.050 0.000 1.490 163 W CB -0.305 29.132 29.460 -0.039 0.000 1.127 163 W HN 0.353 nan 8.180 nan 0.000 0.538 164 F N -1.310 118.594 119.950 -0.076 0.000 2.741 164 F HA 0.650 5.177 4.527 -0.000 0.000 0.313 164 F C -0.721 175.008 175.800 -0.119 0.000 1.153 164 F CA -1.965 55.941 58.000 -0.156 0.000 0.931 164 F CB 0.407 39.221 39.000 -0.309 0.000 1.335 164 F HN -0.375 nan 8.300 nan 0.000 0.460 165 R N 1.265 121.862 120.500 0.162 0.000 2.598 165 R HA 0.638 4.978 4.340 -0.001 0.000 0.279 165 R C -1.398 175.075 176.300 0.288 0.000 0.984 165 R CA -0.633 55.491 56.100 0.040 0.000 0.999 165 R CB 1.794 32.040 30.300 -0.089 0.000 1.114 165 R HN 0.865 nan 8.270 nan 0.000 0.493 166 W N 0.679 121.925 121.300 -0.090 0.000 3.137 166 W HA 0.431 5.091 4.660 -0.001 0.000 0.324 166 W C -1.501 174.872 176.519 -0.242 0.000 1.253 166 W CA -0.658 56.660 57.345 -0.045 0.000 1.183 166 W CB 0.834 30.315 29.460 0.035 0.000 1.424 166 W HN 0.461 nan 8.180 nan 0.000 0.566 167 H N 0.286 119.488 119.070 0.220 0.000 2.797 167 H HA 0.313 4.869 4.556 -0.000 0.000 0.372 167 H C -0.759 174.678 175.328 0.182 0.000 1.168 167 H CA -0.702 55.358 56.048 0.020 0.000 1.163 167 H CB 2.246 32.055 29.762 0.080 0.000 1.778 167 H HN 0.439 nan 8.280 nan 0.000 0.551 168 H N 0.241 119.501 119.070 0.317 0.000 2.629 168 H HA 0.241 4.797 4.556 -0.001 0.000 0.357 168 H C 0.371 175.810 175.328 0.184 0.000 1.121 168 H CA 0.120 56.309 56.048 0.236 0.000 1.406 168 H CB 0.926 30.654 29.762 -0.057 0.000 1.456 168 H HN 0.546 nan 8.280 nan 0.000 0.579 169 S N 2.068 117.928 115.700 0.267 0.000 2.709 169 S HA 0.509 4.979 4.470 -0.001 0.000 0.302 169 S C -1.191 173.475 174.600 0.110 0.000 1.127 169 S CA -1.039 57.267 58.200 0.177 0.000 0.905 169 S CB 1.521 64.798 63.200 0.129 0.000 1.151 169 S HN 0.387 nan 8.310 nan 0.000 0.510 170 L N 1.517 122.788 121.223 0.080 0.000 2.272 170 L HA 0.687 5.026 4.340 -0.001 0.000 0.289 170 L C -1.220 175.638 176.870 -0.020 0.000 1.032 170 L CA -0.842 54.015 54.840 0.027 0.000 0.810 170 L CB 1.097 43.178 42.059 0.036 0.000 1.205 170 L HN 0.780 nan 8.230 nan 0.000 0.422 171 L N 7.393 128.586 121.223 -0.050 0.000 2.280 171 L HA 0.743 5.083 4.340 -0.001 0.000 0.287 171 L C -0.745 176.054 176.870 -0.119 0.000 1.023 171 L CA -0.279 54.522 54.840 -0.064 0.000 0.819 171 L CB 1.352 43.384 42.059 -0.045 0.000 1.212 171 L HN 0.504 nan 8.230 nan 0.000 0.420 172 V N 3.196 123.031 119.914 -0.131 0.000 3.078 172 V HA 0.800 4.919 4.120 -0.001 0.000 0.311 172 V C -2.736 173.299 176.094 -0.098 0.000 1.138 172 V CA -2.370 59.801 62.300 -0.215 0.000 1.007 172 V CB 1.701 33.294 31.823 -0.384 0.000 1.045 172 V HN 0.593 nan 8.190 nan 0.000 0.432 173 P HA 0.156 nan 4.420 nan 0.000 0.270 173 P C 0.883 178.185 177.300 0.004 0.000 1.223 173 P CA 0.204 63.302 63.100 -0.002 0.000 0.785 173 P CB 0.158 31.861 31.700 0.005 0.000 0.923 174 H N 0.635 119.713 119.070 0.014 0.000 2.457 174 H HA -0.132 4.424 4.556 -0.001 0.000 0.297 174 H C -0.237 175.103 175.328 0.021 0.000 1.092 174 H CA 1.468 57.522 56.048 0.011 0.000 1.309 174 H CB -0.191 29.573 29.762 0.005 0.000 1.382 174 H HN 0.268 nan 8.280 nan 0.000 0.535 175 D N 0.541 120.701 120.400 -0.399 0.000 2.670 175 D HA 0.073 4.713 4.640 -0.001 0.000 0.255 175 D C -0.278 175.954 176.300 -0.113 0.000 1.286 175 D CA -0.231 53.625 54.000 -0.240 0.000 0.830 175 D CB -0.228 40.356 40.800 -0.360 0.000 1.065 175 D HN 0.392 nan 8.370 nan 0.000 0.486 176 H N 0.646 119.623 119.070 -0.156 0.000 2.610 176 H HA 0.113 4.668 4.556 -0.001 0.000 0.336 176 H C -1.529 173.707 175.328 -0.153 0.000 1.087 176 H CA -1.605 54.340 56.048 -0.171 0.000 1.405 176 H CB 1.743 31.369 29.762 -0.226 0.000 1.460 176 H HN -0.138 nan 8.280 nan 0.000 0.538 177 P HA -0.238 nan 4.420 nan 0.000 0.220 177 P C 1.822 179.144 177.300 0.037 0.000 1.155 177 P CA 1.325 64.381 63.100 -0.073 0.000 0.880 177 P CB 0.163 31.844 31.700 -0.031 0.000 0.790 178 L N -1.287 119.994 121.223 0.097 0.000 2.265 178 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 178 L C 2.314 179.185 176.870 0.002 0.000 1.117 178 L CA 1.957 56.787 54.840 -0.017 0.000 0.782 178 L CB -1.283 40.636 42.059 -0.235 0.000 0.914 178 L HN 0.190 nan 8.230 nan 0.000 0.441 179 T N -4.813 109.752 114.554 0.019 0.000 3.085 179 T HA -0.072 4.278 4.350 -0.001 0.000 0.263 179 T C 1.649 176.364 174.700 0.025 0.000 1.127 179 T CA 0.387 62.497 62.100 0.017 0.000 1.103 179 T CB 0.128 69.010 68.868 0.024 0.000 0.921 179 T HN 0.186 nan 8.240 nan 0.000 0.510 180 Q N -0.102 119.718 119.800 0.032 0.000 2.352 180 Q HA 0.357 4.696 4.340 -0.001 0.000 0.212 180 Q C 0.066 176.094 176.000 0.047 0.000 0.888 180 Q CA -0.049 55.776 55.803 0.036 0.000 0.934 180 Q CB 0.455 29.214 28.738 0.034 0.000 1.093 180 Q HN 0.442 nan 8.270 nan 0.000 0.523 181 I N 1.119 121.725 120.570 0.059 0.000 2.371 181 I HA 0.151 4.321 4.170 -0.001 0.000 0.290 181 I C -0.057 176.095 176.117 0.059 0.000 1.028 181 I CA -0.230 61.114 61.300 0.074 0.000 1.345 181 I CB 1.066 39.132 38.000 0.110 0.000 1.407 181 I HN -0.224 nan 8.210 nan 0.000 0.501 182 S N 7.459 123.191 115.700 0.053 0.000 2.721 182 S HA 0.702 5.172 4.470 -0.001 0.000 0.264 182 S C -2.431 172.192 174.600 0.038 0.000 1.161 182 S CA -0.628 57.597 58.200 0.042 0.000 1.113 182 S CB 1.365 64.582 63.200 0.027 0.000 1.079 182 S HN 0.459 nan 8.310 nan 0.000 0.479 183 P HA 0.600 nan 4.420 nan 0.000 0.327 183 P C -1.759 175.598 177.300 0.094 0.000 1.460 183 P CA -0.812 62.322 63.100 0.057 0.000 1.255 183 P CB 1.180 32.908 31.700 0.047 0.000 1.836 184 L N 2.168 123.474 121.223 0.140 0.000 2.276 184 L HA 0.586 4.926 4.340 -0.001 0.000 0.286 184 L C 0.317 177.249 176.870 0.103 0.000 1.061 184 L CA 0.531 55.444 54.840 0.121 0.000 0.807 184 L CB 0.570 42.708 42.059 0.130 0.000 1.177 184 L HN 0.722 nan 8.230 nan 0.000 0.429 185 T N 1.101 115.698 114.554 0.072 0.000 2.940 185 T HA 0.432 4.782 4.350 -0.001 0.000 0.288 185 T C 1.292 176.002 174.700 0.017 0.000 1.045 185 T CA -0.796 61.316 62.100 0.020 0.000 1.018 185 T CB 0.826 69.721 68.868 0.046 0.000 1.151 185 T HN 0.466 nan 8.240 nan 0.000 0.529 186 L N 0.269 121.466 121.223 -0.042 0.000 2.017 186 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 186 L C 3.065 180.089 176.870 0.256 0.000 1.073 186 L CA 1.615 56.472 54.840 0.028 0.000 0.745 186 L CB -0.535 41.467 42.059 -0.094 0.000 0.894 186 L HN 0.841 nan 8.230 nan 0.000 0.432 187 E N -0.501 119.800 120.200 0.167 0.000 2.097 187 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 187 E C 2.296 179.001 176.600 0.174 0.000 1.000 187 E CA 1.632 58.126 56.400 0.156 0.000 0.804 187 E CB -0.013 29.743 29.700 0.094 0.000 0.740 187 E HN 0.370 nan 8.360 nan 0.000 0.454 188 S N 0.603 116.412 115.700 0.182 0.000 2.353 188 S HA -0.156 4.314 4.470 -0.001 0.000 0.222 188 S C 1.998 176.826 174.600 0.380 0.000 1.035 188 S CA 0.959 59.309 58.200 0.249 0.000 1.025 188 S CB -0.201 63.134 63.200 0.225 0.000 0.902 188 S HN 0.235 nan 8.310 nan 0.000 0.440 189 I N 1.637 122.415 120.570 0.346 0.000 2.361 189 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 189 I C 2.508 178.890 176.117 0.440 0.000 1.133 189 I CA 0.938 62.489 61.300 0.417 0.000 1.413 189 I CB -0.445 37.784 38.000 0.381 0.000 1.073 189 I HN 0.255 nan 8.210 nan 0.000 0.424 190 A N 0.742 123.748 122.820 0.310 0.000 2.121 190 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 190 A C 2.194 179.777 177.584 -0.002 0.000 1.154 190 A CA 1.128 53.184 52.037 0.031 0.000 0.679 190 A CB -0.381 18.582 19.000 -0.063 0.000 0.795 190 A HN 0.352 nan 8.150 nan 0.000 0.458 191 K N -1.532 118.893 120.400 0.043 0.000 2.288 191 K HA -0.090 4.230 4.320 -0.001 0.000 0.201 191 K C -0.398 176.003 176.600 -0.332 0.000 1.048 191 K CA 0.454 56.612 56.287 -0.215 0.000 0.956 191 K CB -0.012 32.245 32.500 -0.406 0.000 0.746 191 K HN 0.657 nan 8.250 nan 0.000 0.461 192 W N 1.302 122.616 121.300 0.023 0.000 2.578 192 W HA 0.282 4.942 4.660 -0.001 0.000 0.353 192 W C -2.360 174.165 176.519 0.010 0.000 1.088 192 W CA -2.802 54.569 57.345 0.042 0.000 1.235 192 W CB -0.116 29.401 29.460 0.095 0.000 1.362 192 W HN -0.260 nan 8.180 nan 0.000 0.592 193 P HA 0.038 nan 4.420 nan 0.000 0.262 193 P C -0.536 176.839 177.300 0.124 0.000 1.199 193 P CA 0.438 63.620 63.100 0.137 0.000 0.763 193 P CB 0.275 32.052 31.700 0.129 0.000 0.790 194 L N 4.602 125.862 121.223 0.062 0.000 2.343 194 L HA 0.492 4.832 4.340 -0.001 0.000 0.275 194 L C 0.391 177.261 176.870 -0.000 0.000 1.056 194 L CA -0.694 54.169 54.840 0.039 0.000 0.804 194 L CB 0.952 43.030 42.059 0.031 0.000 1.203 194 L HN 0.240 nan 8.230 nan 0.000 0.440 195 I N 1.969 122.525 120.570 -0.025 0.000 2.411 195 I HA 0.426 4.596 4.170 -0.001 0.000 0.284 195 I C -0.113 175.924 176.117 -0.133 0.000 1.012 195 I CA 0.047 61.312 61.300 -0.058 0.000 1.119 195 I CB 1.861 39.847 38.000 -0.022 0.000 1.261 195 I HN 0.554 nan 8.210 nan 0.000 0.448 196 T N 3.701 118.156 114.554 -0.166 0.000 2.671 196 T HA 0.472 4.821 4.350 -0.001 0.000 0.300 196 T C -1.030 173.510 174.700 -0.266 0.000 1.238 196 T CA -0.457 61.461 62.100 -0.305 0.000 1.020 196 T CB 0.832 69.573 68.868 -0.211 0.000 1.503 196 T HN 0.237 nan 8.240 nan 0.000 0.497 197 Y N 2.129 122.435 120.300 0.009 0.000 2.480 197 Y HA 0.329 4.879 4.550 -0.001 0.000 0.338 197 Y C 1.452 177.366 175.900 0.024 0.000 1.220 197 Y CA -0.491 57.628 58.100 0.032 0.000 1.430 197 Y CB 0.441 38.949 38.460 0.079 0.000 1.311 197 Y HN 0.477 nan 8.280 nan 0.000 0.575 198 R N 2.469 123.083 120.500 0.190 0.000 2.707 198 R HA 0.120 4.459 4.340 -0.001 0.000 0.270 198 R C -0.706 175.666 176.300 0.119 0.000 1.083 198 R CA -0.731 55.436 56.100 0.111 0.000 1.182 198 R CB 0.437 30.785 30.300 0.081 0.000 1.084 198 R HN 0.684 nan 8.270 nan 0.000 0.528 199 Q N 0.084 119.933 119.800 0.083 0.000 2.361 199 Q HA 0.158 4.497 4.340 -0.001 0.000 0.276 199 Q C 0.669 176.713 176.000 0.073 0.000 1.022 199 Q CA 0.963 56.812 55.803 0.077 0.000 0.898 199 Q CB 0.770 29.541 28.738 0.056 0.000 1.246 199 Q HN 1.040 nan 8.270 nan 0.000 0.410 200 G N 1.457 110.301 108.800 0.075 0.000 2.194 200 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.236 200 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.236 200 G C -0.035 174.908 174.900 0.072 0.000 0.987 200 G CA -0.335 44.803 45.100 0.063 0.000 0.635 200 G HN 0.463 nan 8.290 nan 0.000 0.520 201 I N 1.026 121.650 120.570 0.090 0.000 2.846 201 I HA 0.473 4.642 4.170 -0.001 0.000 0.307 201 I C 1.373 177.519 176.117 0.050 0.000 1.053 201 I CA -0.097 61.243 61.300 0.066 0.000 1.050 201 I CB 0.792 38.841 38.000 0.081 0.000 1.239 201 I HN 0.158 nan 8.210 nan 0.000 0.439 202 T N 3.983 118.505 114.554 -0.055 0.000 3.293 202 T HA -0.183 4.167 4.350 -0.001 0.000 0.405 202 T C 1.085 175.972 174.700 0.312 0.000 0.771 202 T CA 1.150 63.186 62.100 -0.106 0.000 2.106 202 T CB -1.502 66.772 68.868 -0.989 0.000 1.671 202 T HN 1.351 nan 8.240 nan 0.000 0.595 203 G N 0.669 109.647 108.800 0.296 0.000 2.160 203 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.251 203 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.251 203 G C 0.812 175.890 174.900 0.296 0.000 1.008 203 G CA 0.888 46.150 45.100 0.269 0.000 0.724 203 G HN 0.770 nan 8.290 nan 0.000 0.514 204 R N 1.506 122.137 120.500 0.218 0.000 2.127 204 R HA -0.072 4.268 4.340 -0.001 0.000 0.238 204 R C 2.721 179.073 176.300 0.088 0.000 1.134 204 R CA 2.744 58.928 56.100 0.140 0.000 0.975 204 R CB -0.598 29.795 30.300 0.155 0.000 0.865 204 R HN 0.821 nan 8.270 nan 0.000 0.447 205 S N -0.262 115.494 115.700 0.094 0.000 2.461 205 S HA 0.012 4.482 4.470 -0.001 0.000 0.228 205 S C 1.672 176.316 174.600 0.074 0.000 1.005 205 S CA 0.119 58.365 58.200 0.078 0.000 0.942 205 S CB -0.168 63.070 63.200 0.064 0.000 0.776 205 S HN 0.230 nan 8.310 nan 0.000 0.514 206 R N 1.351 121.895 120.500 0.074 0.000 2.096 206 R HA 0.163 4.503 4.340 -0.001 0.000 0.235 206 R C 2.130 178.500 176.300 0.117 0.000 1.127 206 R CA 1.094 57.245 56.100 0.086 0.000 0.968 206 R CB -0.991 29.359 30.300 0.083 0.000 0.861 206 R HN 0.510 nan 8.270 nan 0.000 0.440 207 I N 1.050 121.621 120.570 0.002 0.000 2.163 207 I HA -0.253 3.916 4.170 -0.001 0.000 0.240 207 I C 1.788 178.010 176.117 0.176 0.000 1.081 207 I CA 1.391 62.674 61.300 -0.029 0.000 1.353 207 I CB -0.398 37.479 38.000 -0.205 0.000 1.054 207 I HN 0.004 nan 8.210 nan 0.000 0.407 208 D N 1.020 121.529 120.400 0.182 0.000 2.104 208 D HA -0.191 4.449 4.640 -0.001 0.000 0.194 208 D C 1.793 178.210 176.300 0.194 0.000 0.994 208 D CA 1.421 55.558 54.000 0.228 0.000 0.830 208 D CB -0.420 40.466 40.800 0.144 0.000 0.959 208 D HN 0.292 nan 8.370 nan 0.000 0.452 209 D N 0.257 120.732 120.400 0.125 0.000 2.144 209 D HA -0.069 4.571 4.640 -0.001 0.000 0.200 209 D C 2.013 178.353 176.300 0.066 0.000 0.978 209 D CA 1.192 55.245 54.000 0.089 0.000 0.833 209 D CB -0.385 40.453 40.800 0.064 0.000 0.961 209 D HN 0.141 nan 8.370 nan 0.000 0.470 210 A N 0.350 123.196 122.820 0.043 0.000 1.865 210 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 210 A C 2.185 179.711 177.584 -0.097 0.000 1.191 210 A CA 1.230 53.213 52.037 -0.090 0.000 0.623 210 A CB -1.199 17.693 19.000 -0.179 0.000 0.826 210 A HN 0.224 nan 8.150 nan 0.000 0.444 211 F N -0.018 119.986 119.950 0.090 0.000 2.134 211 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 211 F C 2.830 178.651 175.800 0.036 0.000 1.097 211 F CA 0.778 58.814 58.000 0.059 0.000 1.264 211 F CB -0.189 38.860 39.000 0.081 0.000 1.001 211 F HN 0.286 nan 8.300 nan 0.000 0.479 212 A N 0.321 123.273 122.820 0.221 0.000 1.972 212 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 212 A C 2.124 179.761 177.584 0.088 0.000 1.169 212 A CA 1.391 53.506 52.037 0.131 0.000 0.635 212 A CB -0.665 18.395 19.000 0.100 0.000 0.810 212 A HN 0.311 nan 8.150 nan 0.000 0.446 213 R N -0.491 120.048 120.500 0.066 0.000 2.159 213 R HA -0.068 4.272 4.340 -0.001 0.000 0.237 213 R C 0.708 177.033 176.300 0.042 0.000 1.131 213 R CA 1.148 57.270 56.100 0.036 0.000 0.982 213 R CB -0.049 30.255 30.300 0.006 0.000 0.868 213 R HN 0.177 nan 8.270 nan 0.000 0.453 214 K N -0.338 120.105 120.400 0.072 0.000 2.469 214 K HA 0.142 4.462 4.320 -0.001 0.000 0.201 214 K C 0.662 177.305 176.600 0.072 0.000 1.028 214 K CA 0.453 56.784 56.287 0.073 0.000 1.170 214 K CB 0.587 33.148 32.500 0.101 0.000 0.874 214 K HN 0.351 nan 8.250 nan 0.000 0.507 215 G N 1.298 110.137 108.800 0.065 0.000 2.168 215 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 215 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 215 G C -0.047 174.883 174.900 0.050 0.000 0.997 215 G CA 0.297 45.428 45.100 0.050 0.000 0.708 215 G HN 0.304 nan 8.290 nan 0.000 0.520 216 L N -0.518 120.754 121.223 0.081 0.000 2.342 216 L HA 0.683 5.023 4.340 -0.001 0.000 0.271 216 L C 0.559 177.440 176.870 0.018 0.000 1.008 216 L CA -1.195 53.669 54.840 0.040 0.000 0.818 216 L CB 1.825 43.913 42.059 0.049 0.000 1.296 216 L HN -0.003 nan 8.230 nan 0.000 0.427 217 L N 2.140 123.324 121.223 -0.064 0.000 2.307 217 L HA 0.588 4.928 4.340 -0.001 0.000 0.282 217 L C 0.366 177.071 176.870 -0.275 0.000 1.051 217 L CA -0.480 54.299 54.840 -0.101 0.000 0.804 217 L CB 1.652 43.673 42.059 -0.063 0.000 1.197 217 L HN 0.665 nan 8.230 nan 0.000 0.431 218 A N 1.519 124.126 122.820 -0.356 0.000 2.371 218 A HA 0.153 4.473 4.320 -0.001 0.000 0.257 218 A C -0.233 177.226 177.584 -0.208 0.000 1.089 218 A CA -0.388 51.363 52.037 -0.478 0.000 0.794 218 A CB 0.311 19.061 19.000 -0.417 0.000 1.029 218 A HN 0.718 nan 8.150 nan 0.000 0.488 219 D N 2.295 122.594 120.400 -0.168 0.000 2.402 219 D HA 0.157 4.797 4.640 -0.001 0.000 0.235 219 D C -0.235 176.035 176.300 -0.050 0.000 1.226 219 D CA -0.192 53.757 54.000 -0.085 0.000 0.918 219 D CB -0.079 40.684 40.800 -0.061 0.000 1.043 219 D HN 0.241 nan 8.370 nan 0.000 0.506 220 I N 5.356 125.900 120.570 -0.043 0.000 2.347 220 I HA -0.009 4.161 4.170 -0.001 0.000 0.294 220 I C 1.388 177.487 176.117 -0.030 0.000 1.090 220 I CA -0.140 61.143 61.300 -0.029 0.000 1.314 220 I CB 1.022 39.008 38.000 -0.023 0.000 1.423 220 I HN 0.238 nan 8.210 nan 0.000 0.503 221 V N 8.105 128.003 119.914 -0.026 0.000 3.471 221 V HA 0.246 4.366 4.120 -0.001 0.000 0.258 221 V C 0.369 176.426 176.094 -0.062 0.000 1.192 221 V CA 0.562 62.844 62.300 -0.031 0.000 1.116 221 V CB 0.564 32.382 31.823 -0.007 0.000 0.792 221 V HN 0.620 nan 8.190 nan 0.000 0.459 222 L N 0.620 121.801 121.223 -0.069 0.000 2.505 222 L HA 0.564 4.904 4.340 -0.001 0.000 0.266 222 L C -0.692 176.130 176.870 -0.080 0.000 0.954 222 L CA -0.233 54.543 54.840 -0.107 0.000 0.852 222 L CB 2.154 44.112 42.059 -0.168 0.000 1.282 222 L HN 0.103 nan 8.230 nan 0.000 0.403 223 S N 4.134 119.795 115.700 -0.066 0.000 2.456 223 S HA 0.897 5.367 4.470 -0.001 0.000 0.316 223 S C -0.415 174.171 174.600 -0.023 0.000 1.089 223 S CA -0.179 58.000 58.200 -0.034 0.000 1.101 223 S CB 1.693 64.887 63.200 -0.010 0.000 0.995 223 S HN 0.862 nan 8.310 nan 0.000 0.468 224 A N 3.072 125.889 122.820 -0.006 0.000 2.340 224 A HA 0.595 4.915 4.320 -0.001 0.000 0.331 224 A C 0.523 178.169 177.584 0.103 0.000 1.140 224 A CA -0.838 51.208 52.037 0.015 0.000 0.801 224 A CB 1.188 20.167 19.000 -0.034 0.000 1.234 224 A HN 0.903 nan 8.150 nan 0.000 0.469 225 Q N -0.384 119.460 119.800 0.073 0.000 2.424 225 Q HA 0.115 4.454 4.340 -0.001 0.000 0.204 225 Q C -0.753 175.295 176.000 0.080 0.000 0.933 225 Q CA 1.171 57.025 55.803 0.085 0.000 0.929 225 Q CB 0.230 28.991 28.738 0.038 0.000 1.037 225 Q HN 0.943 nan 8.270 nan 0.000 0.511 226 D N -4.363 116.071 120.400 0.056 0.000 2.671 226 D HA 0.134 4.774 4.640 -0.001 0.000 0.273 226 D C -0.277 176.052 176.300 0.049 0.000 1.264 226 D CA -0.612 53.341 54.000 -0.078 0.000 0.788 226 D CB 0.573 40.895 40.800 -0.795 0.000 1.324 226 D HN -0.258 nan 8.370 nan 0.000 0.424 227 S N -0.599 115.199 115.700 0.164 0.000 2.515 227 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 227 S C 0.761 175.441 174.600 0.134 0.000 0.987 227 S CA 0.575 58.905 58.200 0.217 0.000 0.936 227 S CB -0.267 63.142 63.200 0.348 0.000 0.766 227 S HN 0.471 nan 8.310 nan 0.000 0.528 228 D N 1.274 121.736 120.400 0.103 0.000 2.183 228 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 228 D C 2.057 178.400 176.300 0.071 0.000 0.962 228 D CA 0.605 54.675 54.000 0.117 0.000 0.849 228 D CB -0.171 40.725 40.800 0.159 0.000 0.978 228 D HN 0.198 nan 8.370 nan 0.000 0.488 229 V N 2.067 122.014 119.914 0.055 0.000 2.255 229 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 229 V C 2.617 178.802 176.094 0.152 0.000 1.051 229 V CA 1.284 63.657 62.300 0.122 0.000 1.018 229 V CB -0.474 31.407 31.823 0.097 0.000 0.641 229 V HN 0.169 nan 8.190 nan 0.000 0.445 230 I N -0.357 120.249 120.570 0.060 0.000 2.151 230 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 230 I C 2.551 178.693 176.117 0.041 0.000 1.080 230 I CA 1.937 63.252 61.300 0.025 0.000 1.339 230 I CB -0.545 37.398 38.000 -0.094 0.000 1.039 230 I HN 0.289 nan 8.210 nan 0.000 0.409 231 K N 0.277 120.695 120.400 0.030 0.000 2.063 231 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 231 K C 2.108 178.694 176.600 -0.024 0.000 1.048 231 K CA 2.037 58.330 56.287 0.010 0.000 0.928 231 K CB -0.400 32.113 32.500 0.022 0.000 0.713 231 K HN 0.303 nan 8.250 nan 0.000 0.442 232 T N 0.109 114.631 114.554 -0.053 0.000 2.720 232 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 232 T C 1.506 175.987 174.700 -0.365 0.000 1.037 232 T CA 1.424 63.392 62.100 -0.220 0.000 1.144 232 T CB -0.295 68.397 68.868 -0.292 0.000 0.864 232 T HN 0.230 nan 8.240 nan 0.000 0.444 233 Y N 0.300 120.596 120.300 -0.005 0.000 2.475 233 Y HA 0.090 4.639 4.550 -0.000 0.000 0.289 233 Y C 2.403 178.301 175.900 -0.002 0.000 1.121 233 Y CA -0.019 58.079 58.100 -0.004 0.000 1.257 233 Y CB -0.216 38.239 38.460 -0.009 0.000 1.026 233 Y HN 0.004 nan 8.280 nan 0.000 0.555 234 V N -0.484 119.466 119.914 0.061 0.000 2.379 234 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 234 V C 2.469 178.567 176.094 0.007 0.000 1.044 234 V CA 1.652 63.968 62.300 0.028 0.000 1.036 234 V CB -1.139 30.680 31.823 -0.007 0.000 0.664 234 V HN 0.427 nan 8.190 nan 0.000 0.453 235 A N -0.274 122.532 122.820 -0.023 0.000 1.940 235 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 235 A C 2.143 179.709 177.584 -0.030 0.000 1.176 235 A CA 2.014 54.035 52.037 -0.028 0.000 0.631 235 A CB -0.564 18.407 19.000 -0.048 0.000 0.814 235 A HN 0.448 nan 8.150 nan 0.000 0.446 236 L N -1.508 119.678 121.223 -0.063 0.000 2.275 236 L HA 0.148 4.487 4.340 -0.001 0.000 0.215 236 L C 1.729 178.613 176.870 0.024 0.000 1.119 236 L CA 1.920 56.733 54.840 -0.045 0.000 0.790 236 L CB -0.057 41.944 42.059 -0.097 0.000 0.919 236 L HN 0.699 nan 8.230 nan 0.000 0.443 237 G N -2.105 106.726 108.800 0.052 0.000 2.211 237 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.201 237 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.201 237 G C 0.842 175.807 174.900 0.108 0.000 0.997 237 G CA 0.285 45.431 45.100 0.076 0.000 0.652 237 G HN 0.267 nan 8.290 nan 0.000 0.500 238 L N 0.952 122.257 121.223 0.136 0.000 2.187 238 L HA 0.454 4.794 4.340 -0.001 0.000 0.213 238 L C 1.485 178.430 176.870 0.124 0.000 1.100 238 L CA 3.148 58.073 54.840 0.141 0.000 0.765 238 L CB -0.205 41.971 42.059 0.196 0.000 0.904 238 L HN 1.381 nan 8.230 nan 0.000 0.437 239 G N -2.068 106.808 108.800 0.127 0.000 2.317 239 G HA2 0.253 4.213 3.960 -0.001 0.000 0.293 239 G HA3 0.253 4.213 3.960 -0.001 0.000 0.293 239 G C -1.304 173.633 174.900 0.061 0.000 1.287 239 G CA -0.261 44.917 45.100 0.130 0.000 0.850 239 G HN 0.297 nan 8.290 nan 0.000 0.515 240 I N -1.427 119.154 120.570 0.018 0.000 2.793 240 I HA 0.909 5.078 4.170 -0.001 0.000 0.313 240 I C 0.401 176.482 176.117 -0.059 0.000 0.998 240 I CA -0.950 60.288 61.300 -0.104 0.000 1.140 240 I CB 2.022 39.868 38.000 -0.257 0.000 1.327 240 I HN 0.885 nan 8.210 nan 0.000 0.491 241 G N 3.622 112.372 108.800 -0.084 0.000 2.495 241 G HA2 0.630 4.590 3.960 -0.001 0.000 0.318 241 G HA3 0.630 4.590 3.960 -0.001 0.000 0.318 241 G C -1.209 173.641 174.900 -0.083 0.000 1.257 241 G CA -0.787 44.264 45.100 -0.082 0.000 0.962 241 G HN 0.595 nan 8.290 nan 0.000 0.483 242 L N 2.307 123.455 121.223 -0.125 0.000 2.262 242 L HA 0.549 4.889 4.340 -0.001 0.000 0.288 242 L C -0.009 176.789 176.870 -0.121 0.000 1.035 242 L CA -0.914 53.844 54.840 -0.135 0.000 0.820 242 L CB 1.457 43.363 42.059 -0.256 0.000 1.204 242 L HN 0.431 nan 8.230 nan 0.000 0.424 243 V N 0.932 120.881 119.914 0.058 0.000 2.823 243 V HA 0.793 4.913 4.120 -0.001 0.000 0.312 243 V C 0.365 176.686 176.094 0.378 0.000 1.072 243 V CA -1.140 61.278 62.300 0.196 0.000 0.937 243 V CB 1.622 33.484 31.823 0.065 0.000 1.013 243 V HN 0.753 nan 8.190 nan 0.000 0.430 244 A N 2.562 125.652 122.820 0.450 0.000 2.598 244 A HA 0.133 4.453 4.320 -0.001 0.000 0.239 244 A C 1.309 178.908 177.584 0.025 0.000 1.032 244 A CA 0.798 52.897 52.037 0.103 0.000 0.760 244 A CB -0.294 18.467 19.000 -0.397 0.000 0.946 244 A HN 1.318 nan 8.150 nan 0.000 0.512 245 E N 2.058 122.321 120.200 0.106 0.000 2.204 245 E HA -0.308 4.041 4.350 -0.001 0.000 0.195 245 E C 1.228 177.773 176.600 -0.091 0.000 0.990 245 E CA 1.570 57.998 56.400 0.046 0.000 0.821 245 E CB -0.329 29.445 29.700 0.123 0.000 0.750 245 E HN 0.910 nan 8.360 nan 0.000 0.477 246 Q N 1.292 120.989 119.800 -0.173 0.000 2.488 246 Q HA -0.033 4.307 4.340 -0.001 0.000 0.211 246 Q C 1.888 177.584 176.000 -0.507 0.000 0.967 246 Q CA 1.264 56.913 55.803 -0.257 0.000 0.926 246 Q CB 0.017 28.612 28.738 -0.239 0.000 0.992 246 Q HN 0.389 nan 8.270 nan 0.000 0.506 247 S N -0.104 115.173 115.700 -0.704 0.000 2.603 247 S HA -0.042 4.428 4.470 -0.001 0.000 0.220 247 S C 1.914 176.159 174.600 -0.591 0.000 0.967 247 S CA 0.342 57.764 58.200 -1.298 0.000 0.920 247 S CB -0.060 62.617 63.200 -0.871 0.000 0.773 247 S HN 0.435 nan 8.310 nan 0.000 0.529 248 S N 2.272 117.783 115.700 -0.314 0.000 2.368 248 S HA 0.068 4.537 4.470 -0.001 0.000 0.224 248 S C 2.077 176.610 174.600 -0.111 0.000 1.029 248 S CA 0.877 58.985 58.200 -0.153 0.000 0.988 248 S CB -1.662 61.480 63.200 -0.096 0.000 0.838 248 S HN 0.726 nan 8.310 nan 0.000 0.462 249 G N 3.054 111.779 108.800 -0.125 0.000 3.903 249 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 249 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 249 G C 0.135 175.033 174.900 -0.004 0.000 0.882 249 G CA 1.626 46.701 45.100 -0.041 0.000 0.749 249 G HN 0.816 nan 8.290 nan 0.000 1.415 250 E N -0.209 120.015 120.200 0.040 0.000 2.250 250 E HA 0.499 4.848 4.350 -0.001 0.000 0.269 250 E C 0.500 177.123 176.600 0.038 0.000 1.018 250 E CA -0.365 56.059 56.400 0.040 0.000 0.873 250 E CB 0.632 30.364 29.700 0.053 0.000 1.134 250 E HN 0.647 nan 8.360 nan 0.000 0.403 251 Q N 0.325 120.140 119.800 0.025 0.000 2.408 251 Q HA -0.330 4.009 4.340 -0.001 0.000 0.290 251 Q C -0.969 175.040 176.000 0.015 0.000 1.221 251 Q CA 0.806 56.621 55.803 0.020 0.000 0.895 251 Q CB -1.239 27.515 28.738 0.025 0.000 1.241 251 Q HN 0.640 nan 8.270 nan 0.000 0.494 252 E N -0.103 120.102 120.200 0.007 0.000 2.502 252 E HA 0.046 4.396 4.350 -0.001 0.000 0.261 252 E C -0.492 176.108 176.600 -0.000 0.000 0.974 252 E CA 0.430 56.830 56.400 -0.001 0.000 0.936 252 E CB 0.413 30.106 29.700 -0.012 0.000 0.926 252 E HN 0.211 nan 8.360 nan 0.000 0.459 253 E N 3.263 123.463 120.200 0.000 0.000 3.197 253 E HA -0.172 4.178 4.350 -0.001 0.000 0.251 253 E C 0.466 177.067 176.600 0.003 0.000 0.912 253 E CA 0.865 57.267 56.400 0.003 0.000 0.960 253 E CB -0.038 29.663 29.700 0.001 0.000 0.897 253 E HN 0.657 nan 8.360 nan 0.000 0.550 254 E N 3.677 123.879 120.200 0.003 0.000 2.072 254 E HA -0.314 4.036 4.350 -0.001 0.000 0.218 254 E C 0.337 176.936 176.600 -0.002 0.000 1.051 254 E CA 1.979 58.378 56.400 -0.002 0.000 0.880 254 E CB -0.244 29.456 29.700 0.001 0.000 0.783 254 E HN 0.510 nan 8.360 nan 0.000 0.473 255 N N 0.194 118.910 118.700 0.028 0.000 2.351 255 N HA 0.241 4.981 4.740 -0.001 0.000 0.254 255 N C -0.629 174.954 175.510 0.121 0.000 1.241 255 N CA -0.070 53.028 53.050 0.081 0.000 0.883 255 N CB 0.918 39.505 38.487 0.166 0.000 1.202 255 N HN 0.104 nan 8.380 nan 0.000 0.512 256 L N 1.277 122.535 121.223 0.058 0.000 2.322 256 L HA 0.692 5.032 4.340 -0.001 0.000 0.269 256 L C 0.057 176.944 176.870 0.030 0.000 1.012 256 L CA -1.115 53.749 54.840 0.040 0.000 0.815 256 L CB 1.976 44.041 42.059 0.010 0.000 1.295 256 L HN -0.024 nan 8.230 nan 0.000 0.438 257 I N -1.365 119.214 120.570 0.015 0.000 2.865 257 I HA 0.579 4.749 4.170 -0.001 0.000 0.302 257 I C -1.031 175.079 176.117 -0.011 0.000 1.140 257 I CA -1.019 60.285 61.300 0.007 0.000 1.021 257 I CB 2.493 40.505 38.000 0.019 0.000 1.233 257 I HN 0.542 nan 8.210 nan 0.000 0.427 258 R N 4.263 124.759 120.500 -0.006 0.000 2.255 258 R HA 0.665 5.004 4.340 -0.001 0.000 0.326 258 R C -1.113 175.191 176.300 0.007 0.000 0.986 258 R CA -0.503 55.595 56.100 -0.003 0.000 0.847 258 R CB 1.521 31.821 30.300 0.000 0.000 1.111 258 R HN 0.556 nan 8.270 nan 0.000 0.452 259 L N 2.066 123.295 121.223 0.010 0.000 2.309 259 L HA 0.301 4.641 4.340 -0.001 0.000 0.282 259 L C 0.044 176.952 176.870 0.065 0.000 1.036 259 L CA -0.897 53.960 54.840 0.028 0.000 0.806 259 L CB 1.367 43.434 42.059 0.015 0.000 1.220 259 L HN 0.510 nan 8.230 nan 0.000 0.429 260 D N 1.928 122.373 120.400 0.076 0.000 2.343 260 D HA 0.057 4.697 4.640 -0.001 0.000 0.255 260 D C 0.458 176.866 176.300 0.180 0.000 1.187 260 D CA -0.045 54.016 54.000 0.102 0.000 0.875 260 D CB 1.279 42.117 40.800 0.064 0.000 1.136 260 D HN 0.656 nan 8.370 nan 0.000 0.469 261 T N 0.776 115.439 114.554 0.181 0.000 3.339 261 T HA 0.258 4.608 4.350 -0.001 0.000 0.292 261 T C 1.311 176.081 174.700 0.117 0.000 1.012 261 T CA -0.543 61.643 62.100 0.145 0.000 0.937 261 T CB -0.005 69.010 68.868 0.246 0.000 1.164 261 T HN 0.289 nan 8.240 nan 0.000 0.509 262 R N 1.174 121.734 120.500 0.100 0.000 2.120 262 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 262 R C 2.188 178.468 176.300 -0.033 0.000 1.123 262 R CA 1.699 57.735 56.100 -0.108 0.000 0.975 262 R CB -0.409 29.666 30.300 -0.376 0.000 0.866 262 R HN 0.680 nan 8.270 nan 0.000 0.446 263 H N -0.501 118.517 119.070 -0.087 0.000 2.556 263 H HA 0.052 4.607 4.556 -0.000 0.000 0.268 263 H C 1.305 176.557 175.328 -0.128 0.000 0.996 263 H CA 0.635 56.631 56.048 -0.086 0.000 1.157 263 H CB 0.041 29.759 29.762 -0.074 0.000 1.355 263 H HN 0.253 nan 8.280 nan 0.000 0.597 264 L N -1.124 119.780 121.223 -0.532 0.000 2.685 264 L HA 0.272 4.612 4.340 -0.001 0.000 0.235 264 L C -0.242 176.129 176.870 -0.832 0.000 1.070 264 L CA 0.027 54.400 54.840 -0.779 0.000 0.888 264 L CB 0.395 41.789 42.059 -1.109 0.000 1.203 264 L HN -0.044 nan 8.230 nan 0.000 0.499 265 F N -0.418 119.478 119.950 -0.090 0.000 2.556 265 F HA 0.401 4.928 4.527 -0.001 0.000 0.327 265 F C 0.137 175.973 175.800 0.060 0.000 1.059 265 F CA -1.244 56.742 58.000 -0.023 0.000 0.953 265 F CB 0.850 39.875 39.000 0.040 0.000 1.227 265 F HN -0.226 nan 8.300 nan 0.000 0.478 266 D N 0.765 121.282 120.400 0.195 0.000 2.344 266 D HA 0.426 5.066 4.640 -0.001 0.000 0.244 266 D C -0.016 176.194 176.300 -0.151 0.000 1.134 266 D CA -0.084 53.954 54.000 0.064 0.000 0.930 266 D CB 1.103 41.904 40.800 0.001 0.000 1.175 266 D HN 0.643 nan 8.370 nan 0.000 0.437 267 A N 1.913 124.501 122.820 -0.386 0.000 2.425 267 A HA 0.218 4.537 4.320 -0.001 0.000 0.242 267 A C 0.395 177.561 177.584 -0.696 0.000 1.077 267 A CA -0.225 51.291 52.037 -0.868 0.000 0.781 267 A CB 0.182 18.799 19.000 -0.639 0.000 1.020 267 A HN 0.523 nan 8.150 nan 0.000 0.494 268 N N -0.337 117.730 118.700 -1.056 0.000 2.471 268 N HA 0.591 5.331 4.740 -0.001 0.000 0.288 268 N C -0.956 174.071 175.510 -0.804 0.000 1.220 268 N CA -0.297 52.141 53.050 -1.020 0.000 0.893 268 N CB 1.892 39.300 38.487 -1.798 0.000 1.256 268 N HN 0.599 nan 8.380 nan 0.000 0.534 269 T N 0.230 114.498 114.554 -0.478 0.000 2.876 269 T HA 0.380 4.730 4.350 -0.001 0.000 0.289 269 T C -0.348 174.101 174.700 -0.417 0.000 1.014 269 T CA -0.520 61.281 62.100 -0.498 0.000 0.986 269 T CB 1.905 70.344 68.868 -0.715 0.000 1.021 269 T HN 0.085 nan 8.240 nan 0.000 0.458 270 V N 2.703 122.299 119.914 -0.529 0.000 2.394 270 V HA 0.460 4.580 4.120 -0.001 0.000 0.282 270 V C -0.932 174.964 176.094 -0.330 0.000 1.031 270 V CA -0.859 61.233 62.300 -0.346 0.000 0.881 270 V CB 0.814 32.291 31.823 -0.577 0.000 0.982 270 V HN 0.815 nan 8.190 nan 0.000 0.451 271 W N 4.542 125.896 121.300 0.091 0.000 2.512 271 W HA 0.735 5.394 4.660 -0.000 0.000 0.335 271 W C -0.527 176.093 176.519 0.168 0.000 1.088 271 W CA -0.664 56.758 57.345 0.129 0.000 1.236 271 W CB 1.144 30.648 29.460 0.074 0.000 1.307 271 W HN 0.318 nan 8.180 nan 0.000 0.567 272 L N 3.100 124.596 121.223 0.455 0.000 2.287 272 L HA 0.747 5.087 4.340 -0.001 0.000 0.287 272 L C 0.568 177.662 176.870 0.373 0.000 1.022 272 L CA -0.486 54.550 54.840 0.326 0.000 0.814 272 L CB 0.859 43.068 42.059 0.249 0.000 1.217 272 L HN 0.569 nan 8.230 nan 0.000 0.420 273 G N 3.785 112.723 108.800 0.230 0.000 2.448 273 G HA2 0.828 4.787 3.960 -0.001 0.000 0.324 273 G HA3 0.828 4.787 3.960 -0.001 0.000 0.324 273 G C -1.069 173.899 174.900 0.114 0.000 1.203 273 G CA -0.477 44.720 45.100 0.162 0.000 0.954 273 G HN 0.364 nan 8.290 nan 0.000 0.480 274 L N 0.096 121.387 121.223 0.113 0.000 2.350 274 L HA 0.526 4.866 4.340 -0.001 0.000 0.260 274 L C 0.194 177.080 176.870 0.027 0.000 1.015 274 L CA -1.145 53.725 54.840 0.051 0.000 0.821 274 L CB 2.580 44.693 42.059 0.091 0.000 1.370 274 L HN 0.475 nan 8.230 nan 0.000 0.416 275 K N 1.982 122.378 120.400 -0.007 0.000 2.412 275 K HA 0.125 4.445 4.320 -0.001 0.000 0.281 275 K C -0.030 176.584 176.600 0.024 0.000 1.027 275 K CA -0.274 56.010 56.287 -0.005 0.000 0.989 275 K CB 0.675 33.162 32.500 -0.021 0.000 0.935 275 K HN 0.491 nan 8.250 nan 0.000 0.475 276 R N 2.722 123.232 120.500 0.016 0.000 2.590 276 R HA 0.041 4.381 4.340 -0.001 0.000 0.274 276 R C 0.594 176.918 176.300 0.040 0.000 1.061 276 R CA 1.235 57.354 56.100 0.032 0.000 1.081 276 R CB 0.236 30.538 30.300 0.003 0.000 0.984 276 R HN 0.960 nan 8.270 nan 0.000 0.448 277 G N 2.224 111.063 108.800 0.064 0.000 2.186 277 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.266 277 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.266 277 G C -0.079 174.863 174.900 0.069 0.000 0.982 277 G CA 0.799 45.936 45.100 0.062 0.000 0.670 277 G HN 0.594 nan 8.290 nan 0.000 0.533 278 Q N 0.203 120.050 119.800 0.078 0.000 2.267 278 Q HA 0.663 5.003 4.340 -0.001 0.000 0.255 278 Q C 0.784 176.851 176.000 0.112 0.000 0.923 278 Q CA -0.586 55.251 55.803 0.057 0.000 0.925 278 Q CB 0.564 29.307 28.738 0.007 0.000 1.195 278 Q HN 0.387 nan 8.270 nan 0.000 0.417 279 L N 3.513 124.792 121.223 0.095 0.000 2.439 279 L HA 0.242 4.582 4.340 -0.001 0.000 0.269 279 L C 0.395 177.289 176.870 0.040 0.000 1.179 279 L CA -0.181 54.745 54.840 0.143 0.000 0.828 279 L CB 0.509 42.623 42.059 0.092 0.000 1.106 279 L HN 0.579 nan 8.230 nan 0.000 0.467 280 Q N 1.915 121.754 119.800 0.066 0.000 2.495 280 Q HA 0.487 4.826 4.340 -0.001 0.000 0.287 280 Q C -0.901 174.967 176.000 -0.220 0.000 1.078 280 Q CA -1.055 54.576 55.803 -0.287 0.000 0.793 280 Q CB 2.323 30.482 28.738 -0.965 0.000 1.459 280 Q HN 0.436 nan 8.270 nan 0.000 0.422 281 R N 1.750 121.981 120.500 -0.450 0.000 2.679 281 R HA 0.075 4.414 4.340 -0.001 0.000 0.269 281 R C 1.382 177.384 176.300 -0.497 0.000 1.076 281 R CA -0.047 55.731 56.100 -0.536 0.000 1.160 281 R CB 0.254 29.926 30.300 -1.047 0.000 1.054 281 R HN 0.788 nan 8.270 nan 0.000 0.507 282 N N 2.403 120.946 118.700 -0.262 0.000 2.149 282 N HA -0.257 4.483 4.740 -0.001 0.000 0.188 282 N C 1.664 177.163 175.510 -0.018 0.000 1.019 282 N CA 2.057 55.129 53.050 0.036 0.000 0.857 282 N CB -0.713 37.839 38.487 0.108 0.000 0.997 282 N HN 0.780 nan 8.380 nan 0.000 0.426 283 Y N -0.016 120.200 120.300 -0.140 0.000 2.421 283 Y HA 0.118 4.668 4.550 -0.001 0.000 0.292 283 Y C 2.322 178.173 175.900 -0.081 0.000 1.136 283 Y CA 0.270 58.158 58.100 -0.354 0.000 1.255 283 Y CB -0.569 37.389 38.460 -0.837 0.000 0.991 283 Y HN -0.152 nan 8.280 nan 0.000 0.552 284 V N 0.145 119.944 119.914 -0.192 0.000 2.307 284 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 284 V C 2.088 178.107 176.094 -0.124 0.000 1.045 284 V CA 1.835 63.998 62.300 -0.228 0.000 1.024 284 V CB -0.925 30.535 31.823 -0.605 0.000 0.651 284 V HN 0.600 nan 8.190 nan 0.000 0.449 285 W N 0.017 121.319 121.300 0.003 0.000 2.338 285 W HA -0.190 4.470 4.660 -0.001 0.000 0.304 285 W C 2.788 179.352 176.519 0.075 0.000 1.212 285 W CA 1.180 58.532 57.345 0.012 0.000 1.264 285 W CB -0.383 29.070 29.460 -0.012 0.000 1.142 285 W HN 0.057 nan 8.180 nan 0.000 0.512 286 R N 0.261 120.989 120.500 0.380 0.000 2.081 286 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 286 R C 2.000 178.506 176.300 0.344 0.000 1.131 286 R CA 1.664 57.991 56.100 0.379 0.000 0.960 286 R CB -1.310 29.327 30.300 0.562 0.000 0.856 286 R HN 0.232 nan 8.270 nan 0.000 0.436 287 F N 0.373 120.459 119.950 0.226 0.000 2.120 287 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 287 F C 1.613 177.384 175.800 -0.049 0.000 1.095 287 F CA 1.592 59.640 58.000 0.079 0.000 1.249 287 F CB -0.107 38.794 39.000 -0.165 0.000 0.995 287 F HN 0.006 nan 8.300 nan 0.000 0.480 288 L N -0.076 121.242 121.223 0.157 0.000 2.046 288 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 288 L C 2.496 179.296 176.870 -0.117 0.000 1.077 288 L CA 2.005 56.834 54.840 -0.018 0.000 0.747 288 L CB -1.039 40.995 42.059 -0.041 0.000 0.896 288 L HN 0.300 nan 8.230 nan 0.000 0.432 289 E N 0.486 120.668 120.200 -0.029 0.000 2.017 289 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 289 E C 2.270 178.837 176.600 -0.055 0.000 0.997 289 E CA 1.060 57.443 56.400 -0.027 0.000 0.804 289 E CB -0.038 29.684 29.700 0.036 0.000 0.757 289 E HN 0.166 nan 8.360 nan 0.000 0.448 290 L N 1.360 122.550 121.223 -0.055 0.000 2.151 290 L HA -0.288 4.052 4.340 -0.001 0.000 0.219 290 L C 2.440 179.201 176.870 -0.181 0.000 1.083 290 L CA 1.725 56.505 54.840 -0.101 0.000 0.782 290 L CB -1.145 40.844 42.059 -0.116 0.000 0.891 290 L HN 0.397 nan 8.230 nan 0.000 0.439 291 C N -1.251 117.847 119.300 -0.337 0.000 2.450 291 C HA 0.014 4.474 4.460 -0.001 0.000 0.279 291 C C 1.126 176.091 174.990 -0.041 0.000 1.335 291 C CA 0.244 59.023 59.018 -0.399 0.000 1.749 291 C CB -1.077 26.137 27.740 -0.877 0.000 1.963 291 C HN 0.621 nan 8.230 nan 0.000 0.501 292 N N -1.353 117.332 118.700 -0.024 0.000 2.549 292 N HA 0.427 5.166 4.740 -0.001 0.000 0.290 292 N C 0.187 175.734 175.510 0.061 0.000 1.122 292 N CA 0.237 53.347 53.050 0.100 0.000 0.885 292 N CB 1.332 39.892 38.487 0.121 0.000 1.455 292 N HN 0.084 nan 8.380 nan 0.000 0.521 293 A N 2.200 125.066 122.820 0.077 0.000 2.076 293 A HA 0.004 4.323 4.320 -0.001 0.000 0.220 293 A C 1.861 179.475 177.584 0.050 0.000 1.160 293 A CA 1.939 54.007 52.037 0.052 0.000 0.653 293 A CB -0.797 18.233 19.000 0.051 0.000 0.801 293 A HN 0.674 nan 8.150 nan 0.000 0.455 294 G N 0.594 109.436 108.800 0.069 0.000 2.552 294 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.216 294 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.216 294 G C 0.778 175.711 174.900 0.054 0.000 1.240 294 G CA 0.823 45.964 45.100 0.069 0.000 0.796 294 G HN 0.572 nan 8.290 nan 0.000 0.568 295 L N 1.131 122.381 121.223 0.045 0.000 2.453 295 L HA 0.435 4.775 4.340 -0.001 0.000 0.272 295 L C 0.644 177.509 176.870 -0.009 0.000 1.182 295 L CA -0.411 54.435 54.840 0.011 0.000 0.858 295 L CB 0.922 42.942 42.059 -0.064 0.000 1.120 295 L HN 0.192 nan 8.230 nan 0.000 0.474 296 S N 1.632 117.326 115.700 -0.010 0.000 2.651 296 S HA 0.370 4.840 4.470 -0.001 0.000 0.291 296 S C 1.036 175.608 174.600 -0.045 0.000 1.141 296 S CA -0.799 57.390 58.200 -0.019 0.000 1.027 296 S CB 1.890 65.083 63.200 -0.010 0.000 1.043 296 S HN 0.420 nan 8.310 nan 0.000 0.530 297 V N 2.811 122.701 119.914 -0.038 0.000 2.282 297 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 297 V C 2.416 178.418 176.094 -0.154 0.000 1.057 297 V CA 2.490 64.750 62.300 -0.067 0.000 1.032 297 V CB -1.092 30.711 31.823 -0.034 0.000 0.645 297 V HN 0.885 nan 8.190 nan 0.000 0.447 298 E N 0.181 120.307 120.200 -0.123 0.000 2.110 298 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 298 E C 1.919 178.457 176.600 -0.103 0.000 0.988 298 E CA 1.438 57.757 56.400 -0.136 0.000 0.804 298 E CB -0.456 29.192 29.700 -0.087 0.000 0.745 298 E HN 0.693 nan 8.360 nan 0.000 0.458 299 D N -0.103 120.266 120.400 -0.051 0.000 2.149 299 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 299 D C 2.063 178.393 176.300 0.051 0.000 0.972 299 D CA 0.599 54.605 54.000 0.010 0.000 0.835 299 D CB -0.129 40.696 40.800 0.043 0.000 0.966 299 D HN 0.222 nan 8.370 nan 0.000 0.476 300 I N 1.405 121.956 120.570 -0.032 0.000 2.113 300 I HA -0.264 3.906 4.170 -0.001 0.000 0.238 300 I C 2.467 178.620 176.117 0.059 0.000 1.070 300 I CA 1.302 62.588 61.300 -0.024 0.000 1.332 300 I CB -0.157 37.723 38.000 -0.200 0.000 1.044 300 I HN -0.150 nan 8.210 nan 0.000 0.402 301 K N 0.214 120.447 120.400 -0.279 0.000 2.044 301 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 301 K C 2.335 178.850 176.600 -0.141 0.000 1.049 301 K CA 1.572 57.565 56.287 -0.489 0.000 0.927 301 K CB -0.277 31.770 32.500 -0.755 0.000 0.713 301 K HN 0.180 nan 8.250 nan 0.000 0.443 302 R N 0.999 121.447 120.500 -0.087 0.000 2.105 302 R HA -0.186 4.154 4.340 -0.001 0.000 0.239 302 R C 2.309 178.632 176.300 0.039 0.000 1.135 302 R CA 1.659 57.745 56.100 -0.024 0.000 0.967 302 R CB 0.029 30.321 30.300 -0.013 0.000 0.861 302 R HN 0.278 nan 8.270 nan 0.000 0.442 303 Q N -0.425 119.439 119.800 0.106 0.000 2.302 303 Q HA -0.021 4.319 4.340 -0.001 0.000 0.202 303 Q C 1.835 177.920 176.000 0.142 0.000 0.936 303 Q CA 0.625 56.509 55.803 0.135 0.000 0.886 303 Q CB 0.539 29.407 28.738 0.216 0.000 0.986 303 Q HN 0.222 nan 8.270 nan 0.000 0.487 304 V N 0.673 120.725 119.914 0.229 0.000 2.626 304 V HA -0.207 3.912 4.120 -0.001 0.000 0.252 304 V C 1.924 178.102 176.094 0.141 0.000 1.067 304 V CA 1.296 63.733 62.300 0.228 0.000 1.081 304 V CB -0.211 31.851 31.823 0.398 0.000 0.686 304 V HN 0.352 nan 8.190 nan 0.000 0.468 305 M N -0.069 119.592 119.600 0.101 0.000 2.567 305 M HA 0.064 4.543 4.480 -0.001 0.000 0.261 305 M C 2.025 178.348 176.300 0.039 0.000 1.180 305 M CA 0.895 56.235 55.300 0.067 0.000 1.143 305 M CB -0.178 32.445 32.600 0.037 0.000 1.319 305 M HN 0.507 nan 8.290 nan 0.000 0.490 306 E N -0.852 119.368 120.200 0.033 0.000 2.233 306 E HA -0.109 4.240 4.350 -0.001 0.000 0.199 306 E C 0.459 177.067 176.600 0.014 0.000 1.004 306 E CA 1.093 57.504 56.400 0.019 0.000 0.819 306 E CB -0.442 29.269 29.700 0.019 0.000 0.738 306 E HN 0.290 nan 8.360 nan 0.000 0.478 307 S N 0.000 115.709 115.700 0.015 0.000 2.498 307 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 307 S CA 0.000 58.205 58.200 0.008 0.000 1.107 307 S CB 0.000 63.201 63.200 0.002 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517