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 2hj9_1_D DATA FIRST_RESID 58 DATA SEQUENCE ALIHNIFDSH FAAIQIHHDS NSKSEVIRDF YTDRDTDVLN FFFLSIDQSD DATA SEQUENCE PSHTPEFRFL TDHKGIIWDD GNAHFYGVND LILDSLANRV SFSNNWYYIN DATA SEQUENCE VMTSIGSRHM LVRRVPILDP STGEVLGFSF NAVVLDNNFA LMEKLKSESN DATA SEQUENCE VDNVVLVANS VPLANSLIGD EPYNVADVLQ XXXXXXXXXX LLVIETPIVV DATA SEQUENCE NAVTTELCLL TVQ 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.602 177.584 0.031 0.000 1.274 58 A CA 0.000 52.051 52.037 0.023 0.000 0.836 58 A CB 0.000 19.011 19.000 0.019 0.000 0.831 59 L N 4.246 125.495 121.223 0.043 0.000 2.528 59 L HA 0.399 4.740 4.340 0.001 0.000 0.267 59 L C 0.804 177.727 176.870 0.089 0.000 0.961 59 L CA -0.588 54.291 54.840 0.064 0.000 0.866 59 L CB 1.787 43.893 42.059 0.078 0.000 1.248 59 L HN 0.945 nan 8.230 nan 0.000 0.404 60 I N 2.839 123.464 120.570 0.092 0.000 2.530 60 I HA -0.308 3.862 4.170 0.001 0.000 0.257 60 I C 1.976 178.214 176.117 0.202 0.000 1.179 60 I CA 1.505 62.879 61.300 0.123 0.000 1.440 60 I CB -0.008 38.042 38.000 0.083 0.000 1.087 60 I HN 0.807 nan 8.210 nan 0.000 0.440 61 H N 0.732 119.828 119.070 0.042 0.000 2.267 61 H HA -0.262 4.295 4.556 0.001 0.000 0.297 61 H C 2.243 177.638 175.328 0.112 0.000 1.080 61 H CA 1.957 58.026 56.048 0.036 0.000 1.278 61 H CB -0.097 29.657 29.762 -0.013 0.000 1.365 61 H HN 0.416 nan 8.280 nan 0.000 0.489 62 N N 0.668 119.417 118.700 0.081 0.000 2.069 62 N HA -0.171 4.570 4.740 0.001 0.000 0.191 62 N C 2.094 177.675 175.510 0.118 0.000 1.031 62 N CA 1.681 54.745 53.050 0.024 0.000 0.852 62 N CB -0.097 38.391 38.487 0.001 0.000 1.018 62 N HN 0.394 nan 8.380 nan 0.000 0.423 63 I N 0.126 120.786 120.570 0.151 0.000 2.226 63 I HA -0.235 3.936 4.170 0.001 0.000 0.245 63 I C 2.197 178.452 176.117 0.230 0.000 1.100 63 I CA 0.890 62.286 61.300 0.160 0.000 1.374 63 I CB -0.396 37.680 38.000 0.126 0.000 1.057 63 I HN 0.102 nan 8.210 nan 0.000 0.413 64 F N 1.912 121.951 119.950 0.147 0.000 2.031 64 F HA -0.300 4.227 4.527 0.001 0.000 0.295 64 F C 2.302 178.303 175.800 0.334 0.000 1.133 64 F CA 2.025 60.161 58.000 0.227 0.000 1.188 64 F CB -0.297 38.807 39.000 0.174 0.000 0.974 64 F HN 0.071 nan 8.300 nan 0.000 0.473 65 D N -0.273 120.433 120.400 0.511 0.000 2.133 65 D HA -0.181 4.460 4.640 0.001 0.000 0.195 65 D C 2.482 178.916 176.300 0.223 0.000 0.997 65 D CA 1.662 55.862 54.000 0.332 0.000 0.840 65 D CB -0.678 40.246 40.800 0.207 0.000 0.947 65 D HN 0.235 nan 8.370 nan 0.000 0.452 66 S N -0.534 115.269 115.700 0.173 0.000 2.383 66 S HA -0.219 4.251 4.470 0.001 0.000 0.229 66 S C 1.748 176.396 174.600 0.080 0.000 1.030 66 S CA 1.376 59.640 58.200 0.108 0.000 1.002 66 S CB -0.251 63.007 63.200 0.096 0.000 0.829 66 S HN 0.450 nan 8.310 nan 0.000 0.467 67 H N 0.333 119.396 119.070 -0.011 0.000 2.299 67 H HA -0.002 4.555 4.556 0.001 0.000 0.302 67 H C 1.638 176.817 175.328 -0.248 0.000 1.078 67 H CA 1.817 57.782 56.048 -0.138 0.000 1.323 67 H CB -0.465 29.136 29.762 -0.269 0.000 1.381 67 H HN 0.406 nan 8.280 nan 0.000 0.498 68 F N 0.283 120.084 119.950 -0.248 0.000 2.293 68 F HA 0.021 4.548 4.527 0.001 0.000 0.300 68 F C 2.707 178.544 175.800 0.061 0.000 1.086 68 F CA 0.858 58.698 58.000 -0.266 0.000 1.375 68 F CB -0.546 38.137 39.000 -0.529 0.000 1.045 68 F HN 0.363 nan 8.300 nan 0.000 0.516 69 A N 0.132 123.071 122.820 0.198 0.000 1.898 69 A HA -0.026 4.295 4.320 0.001 0.000 0.216 69 A C 2.438 180.066 177.584 0.072 0.000 1.181 69 A CA 1.535 53.678 52.037 0.176 0.000 0.620 69 A CB -1.224 17.844 19.000 0.113 0.000 0.819 69 A HN 0.284 nan 8.150 nan 0.000 0.442 70 A N 0.343 123.122 122.820 -0.069 0.000 1.865 70 A HA -0.152 4.169 4.320 0.001 0.000 0.217 70 A C 2.120 179.725 177.584 0.034 0.000 1.191 70 A CA 1.652 53.586 52.037 -0.173 0.000 0.623 70 A CB -0.762 17.840 19.000 -0.664 0.000 0.826 70 A HN 0.498 nan 8.150 nan 0.000 0.444 71 I N -0.268 120.275 120.570 -0.045 0.000 2.151 71 I HA -0.372 3.799 4.170 0.001 0.000 0.243 71 I C 2.889 179.158 176.117 0.253 0.000 1.080 71 I CA 2.093 63.444 61.300 0.087 0.000 1.339 71 I CB -0.500 37.491 38.000 -0.015 0.000 1.039 71 I HN 0.600 nan 8.210 nan 0.000 0.409 72 Q N 1.492 121.484 119.800 0.320 0.000 2.096 72 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 72 Q C 2.307 178.374 176.000 0.113 0.000 0.982 72 Q CA 1.925 57.854 55.803 0.211 0.000 0.850 72 Q CB -0.178 28.705 28.738 0.241 0.000 0.901 72 Q HN 0.552 nan 8.270 nan 0.000 0.422 73 I N 0.494 121.110 120.570 0.077 0.000 2.226 73 I HA -0.294 3.877 4.170 0.001 0.000 0.245 73 I C 2.429 178.525 176.117 -0.036 0.000 1.100 73 I CA 1.153 62.438 61.300 -0.024 0.000 1.374 73 I CB -0.449 37.490 38.000 -0.102 0.000 1.057 73 I HN 0.319 nan 8.210 nan 0.000 0.413 74 H N -0.923 118.171 119.070 0.041 0.000 2.321 74 H HA -0.210 4.346 4.556 0.001 0.000 0.300 74 H C 2.266 177.679 175.328 0.141 0.000 1.087 74 H CA 1.963 58.051 56.048 0.068 0.000 1.319 74 H CB -0.339 29.456 29.762 0.055 0.000 1.379 74 H HN 0.388 nan 8.280 nan 0.000 0.501 75 H N 1.376 120.539 119.070 0.155 0.000 2.293 75 H HA -0.107 4.450 4.556 0.001 0.000 0.300 75 H C 1.547 176.908 175.328 0.055 0.000 1.082 75 H CA 1.659 57.763 56.048 0.093 0.000 1.308 75 H CB -0.255 29.509 29.762 0.004 0.000 1.375 75 H HN 0.261 nan 8.280 nan 0.000 0.495 76 D N -0.634 119.749 120.400 -0.029 0.000 2.092 76 D HA -0.180 4.460 4.640 0.001 0.000 0.193 76 D C 2.399 178.683 176.300 -0.028 0.000 0.994 76 D CA 1.685 55.616 54.000 -0.116 0.000 0.828 76 D CB -0.678 40.063 40.800 -0.098 0.000 0.963 76 D HN 0.373 nan 8.370 nan 0.000 0.450 77 S N 0.324 116.035 115.700 0.018 0.000 2.356 77 S HA -0.156 4.314 4.470 0.001 0.000 0.223 77 S C 1.721 176.382 174.600 0.102 0.000 1.032 77 S CA 1.160 59.381 58.200 0.034 0.000 1.005 77 S CB -0.151 63.053 63.200 0.007 0.000 0.867 77 S HN 0.096 nan 8.310 nan 0.000 0.449 78 N N 1.617 120.433 118.700 0.195 0.000 2.166 78 N HA -0.069 4.671 4.740 0.001 0.000 0.186 78 N C 1.930 177.585 175.510 0.241 0.000 1.019 78 N CA 1.550 54.797 53.050 0.328 0.000 0.856 78 N CB -0.783 37.995 38.487 0.486 0.000 0.993 78 N HN 0.697 nan 8.380 nan 0.000 0.426 79 S N -0.180 115.622 115.700 0.171 0.000 2.515 79 S HA 0.062 4.532 4.470 0.001 0.000 0.231 79 S C 1.335 175.940 174.600 0.007 0.000 0.987 79 S CA 0.573 58.827 58.200 0.089 0.000 0.936 79 S CB 0.067 63.269 63.200 0.004 0.000 0.766 79 S HN 0.080 nan 8.310 nan 0.000 0.528 80 K N 1.670 122.075 120.400 0.008 0.000 2.404 80 K HA 0.271 4.592 4.320 0.001 0.000 0.194 80 K C 0.569 177.153 176.600 -0.027 0.000 1.023 80 K CA 0.020 56.295 56.287 -0.021 0.000 1.094 80 K CB 0.310 32.800 32.500 -0.016 0.000 0.841 80 K HN 0.407 nan 8.250 nan 0.000 0.523 81 S N 1.325 117.006 115.700 -0.031 0.000 2.548 81 S HA 0.018 4.489 4.470 0.001 0.000 0.277 81 S C 1.238 175.745 174.600 -0.154 0.000 1.315 81 S CA -0.255 57.892 58.200 -0.088 0.000 1.050 81 S CB 1.307 64.415 63.200 -0.153 0.000 0.918 81 S HN 0.286 nan 8.310 nan 0.000 0.497 82 E N 3.022 123.147 120.200 -0.125 0.000 2.267 82 E HA -0.115 4.236 4.350 0.001 0.000 0.197 82 E C 1.521 178.021 176.600 -0.167 0.000 0.998 82 E CA 1.105 57.438 56.400 -0.112 0.000 0.830 82 E CB 0.007 29.664 29.700 -0.070 0.000 0.751 82 E HN 0.663 nan 8.360 nan 0.000 0.491 83 V N 0.935 120.659 119.914 -0.315 0.000 2.343 83 V HA -0.265 3.856 4.120 0.001 0.000 0.247 83 V C 2.262 178.122 176.094 -0.390 0.000 1.051 83 V CA 1.579 63.612 62.300 -0.444 0.000 1.036 83 V CB -0.321 30.952 31.823 -0.916 0.000 0.654 83 V HN 0.339 nan 8.190 nan 0.000 0.451 84 I N -0.569 119.745 120.570 -0.426 0.000 2.286 84 I HA -0.166 4.005 4.170 0.001 0.000 0.245 84 I C 2.747 178.922 176.117 0.096 0.000 1.104 84 I CA 1.282 62.471 61.300 -0.185 0.000 1.397 84 I CB -0.413 37.502 38.000 -0.141 0.000 1.072 84 I HN 0.192 nan 8.210 nan 0.000 0.417 85 R N 1.067 121.572 120.500 0.009 0.000 2.091 85 R HA -0.215 4.126 4.340 0.001 0.000 0.238 85 R C 1.731 178.088 176.300 0.094 0.000 1.136 85 R CA 2.062 58.182 56.100 0.033 0.000 0.959 85 R CB -0.164 30.105 30.300 -0.052 0.000 0.856 85 R HN 0.295 nan 8.270 nan 0.000 0.437 86 D N -0.246 120.176 120.400 0.037 0.000 2.144 86 D HA -0.160 4.481 4.640 0.001 0.000 0.200 86 D C 1.497 177.833 176.300 0.061 0.000 0.978 86 D CA 0.850 54.867 54.000 0.028 0.000 0.833 86 D CB -0.335 40.456 40.800 -0.014 0.000 0.961 86 D HN 0.207 nan 8.370 nan 0.000 0.470 87 F N 0.418 120.326 119.950 -0.069 0.000 2.202 87 F HA -0.269 4.259 4.527 0.001 0.000 0.301 87 F C 1.850 177.586 175.800 -0.108 0.000 1.082 87 F CA 1.212 59.137 58.000 -0.124 0.000 1.313 87 F CB -0.284 38.571 39.000 -0.242 0.000 1.024 87 F HN -0.054 nan 8.300 nan 0.000 0.495 88 Y N -0.237 120.062 120.300 -0.002 0.000 2.207 88 Y HA -0.257 4.294 4.550 0.001 0.000 0.287 88 Y C 2.943 178.760 175.900 -0.139 0.000 1.156 88 Y CA 2.058 60.120 58.100 -0.063 0.000 1.182 88 Y CB -1.049 37.401 38.460 -0.016 0.000 0.979 88 Y HN 0.203 nan 8.280 nan 0.000 0.521 89 T N -1.455 113.102 114.554 0.005 0.000 2.976 89 T HA -0.073 4.278 4.350 0.001 0.000 0.257 89 T C 1.301 175.930 174.700 -0.118 0.000 1.051 89 T CA 1.469 63.544 62.100 -0.041 0.000 1.141 89 T CB -0.142 68.720 68.868 -0.010 0.000 0.881 89 T HN 0.471 nan 8.240 nan 0.000 0.461 90 D N -0.572 119.726 120.400 -0.170 0.000 2.423 90 D HA 0.171 4.812 4.640 0.001 0.000 0.208 90 D C 0.758 176.886 176.300 -0.286 0.000 1.068 90 D CA -0.239 53.657 54.000 -0.173 0.000 0.860 90 D CB 0.014 40.758 40.800 -0.094 0.000 0.992 90 D HN 0.112 nan 8.370 nan 0.000 0.504 91 R N 0.290 120.425 120.500 -0.609 0.000 3.656 91 R HA -0.153 4.188 4.340 0.001 0.000 0.297 91 R C -0.806 175.293 176.300 -0.334 0.000 1.166 91 R CA 0.788 56.307 56.100 -0.968 0.000 0.799 91 R CB -3.119 26.833 30.300 -0.580 0.000 1.285 91 R HN 0.409 nan 8.270 nan 0.000 0.477 92 D N 0.961 121.319 120.400 -0.069 0.000 2.416 92 D HA 0.054 4.694 4.640 0.001 0.000 0.240 92 D C 1.183 177.690 176.300 0.345 0.000 1.250 92 D CA 0.552 54.632 54.000 0.132 0.000 0.967 92 D CB 0.646 41.495 40.800 0.082 0.000 1.059 92 D HN 0.179 nan 8.370 nan 0.000 0.512 93 T N 2.178 116.969 114.554 0.395 0.000 2.929 93 T HA -0.165 4.186 4.350 0.001 0.000 0.271 93 T C 0.989 175.855 174.700 0.277 0.000 1.085 93 T CA 1.631 63.987 62.100 0.426 0.000 1.125 93 T CB 0.114 69.265 68.868 0.471 0.000 0.874 93 T HN 0.309 nan 8.240 nan 0.000 0.494 94 D N 0.154 120.681 120.400 0.213 0.000 2.103 94 D HA -0.022 4.618 4.640 0.001 0.000 0.199 94 D C 2.277 178.688 176.300 0.186 0.000 0.978 94 D CA 0.976 55.083 54.000 0.179 0.000 0.829 94 D CB -0.137 40.734 40.800 0.118 0.000 0.981 94 D HN 0.247 nan 8.370 nan 0.000 0.464 95 V N 0.817 120.822 119.914 0.152 0.000 2.255 95 V HA -0.228 3.893 4.120 0.001 0.000 0.247 95 V C 2.310 178.488 176.094 0.140 0.000 1.051 95 V CA 1.256 63.647 62.300 0.150 0.000 1.018 95 V CB -0.505 31.375 31.823 0.095 0.000 0.641 95 V HN 0.187 nan 8.190 nan 0.000 0.445 96 L N 0.736 121.965 121.223 0.010 0.000 2.012 96 L HA -0.196 4.145 4.340 0.001 0.000 0.210 96 L C 2.270 179.156 176.870 0.026 0.000 1.073 96 L CA 2.064 56.775 54.840 -0.215 0.000 0.748 96 L CB -0.968 40.651 42.059 -0.732 0.000 0.891 96 L HN 0.328 nan 8.230 nan 0.000 0.431 97 N N -1.161 117.664 118.700 0.208 0.000 2.223 97 N HA -0.227 4.514 4.740 0.001 0.000 0.185 97 N C 1.798 177.510 175.510 0.336 0.000 1.016 97 N CA 1.558 54.839 53.050 0.386 0.000 0.863 97 N CB -0.359 38.359 38.487 0.386 0.000 0.983 97 N HN 0.449 nan 8.380 nan 0.000 0.429 98 F N 0.791 120.832 119.950 0.152 0.000 2.187 98 F HA -0.029 4.499 4.527 0.001 0.000 0.295 98 F C 2.163 178.017 175.800 0.089 0.000 1.091 98 F CA 0.490 58.557 58.000 0.112 0.000 1.308 98 F CB -0.692 38.359 39.000 0.086 0.000 1.030 98 F HN -0.088 nan 8.300 nan 0.000 0.487 99 F N 0.331 120.181 119.950 -0.166 0.000 2.087 99 F HA -0.294 4.234 4.527 0.001 0.000 0.299 99 F C 1.803 177.380 175.800 -0.372 0.000 1.100 99 F CA 2.065 59.846 58.000 -0.366 0.000 1.226 99 F CB -0.946 37.793 39.000 -0.434 0.000 0.983 99 F HN 0.021 nan 8.300 nan 0.000 0.479 100 F N -0.640 119.238 119.950 -0.119 0.000 2.456 100 F HA -0.055 4.473 4.527 0.001 0.000 0.298 100 F C 2.299 177.991 175.800 -0.181 0.000 1.104 100 F CA 0.167 58.065 58.000 -0.170 0.000 1.435 100 F CB -0.221 38.828 39.000 0.081 0.000 1.078 100 F HN 0.024 nan 8.300 nan 0.000 0.546 101 L N -0.738 120.473 121.223 -0.021 0.000 2.027 101 L HA -0.218 4.123 4.340 0.001 0.000 0.206 101 L C 2.475 179.205 176.870 -0.233 0.000 1.074 101 L CA 1.180 55.970 54.840 -0.083 0.000 0.745 101 L CB -0.470 41.570 42.059 -0.032 0.000 0.898 101 L HN 0.077 nan 8.230 nan 0.000 0.433 102 S N 0.551 115.958 115.700 -0.488 0.000 2.389 102 S HA -0.284 4.186 4.470 0.001 0.000 0.229 102 S C 1.790 176.223 174.600 -0.279 0.000 1.048 102 S CA 2.120 60.049 58.200 -0.451 0.000 1.117 102 S CB -0.545 62.308 63.200 -0.578 0.000 1.020 102 S HN 0.357 nan 8.310 nan 0.000 0.430 103 I N 1.671 122.052 120.570 -0.316 0.000 2.264 103 I HA -0.205 3.966 4.170 0.001 0.000 0.248 103 I C 2.084 178.124 176.117 -0.128 0.000 1.111 103 I CA 1.203 62.380 61.300 -0.205 0.000 1.382 103 I CB -0.451 37.418 38.000 -0.219 0.000 1.060 103 I HN 0.164 nan 8.210 nan 0.000 0.418 104 D N 0.529 120.870 120.400 -0.099 0.000 2.084 104 D HA -0.196 4.445 4.640 0.001 0.000 0.196 104 D C 2.292 178.553 176.300 -0.065 0.000 0.985 104 D CA 1.415 55.375 54.000 -0.067 0.000 0.826 104 D CB -0.404 40.384 40.800 -0.020 0.000 0.978 104 D HN 0.536 nan 8.370 nan 0.000 0.456 105 Q N 0.216 119.979 119.800 -0.061 0.000 2.224 105 Q HA -0.033 4.307 4.340 0.001 0.000 0.203 105 Q C 1.956 177.928 176.000 -0.047 0.000 0.970 105 Q CA 1.288 57.065 55.803 -0.045 0.000 0.865 105 Q CB -0.317 28.404 28.738 -0.030 0.000 0.922 105 Q HN 0.012 nan 8.270 nan 0.000 0.445 106 S N 0.332 115.996 115.700 -0.061 0.000 2.474 106 S HA -0.096 4.375 4.470 0.001 0.000 0.235 106 S C 0.290 174.873 174.600 -0.028 0.000 0.997 106 S CA 1.041 59.216 58.200 -0.042 0.000 0.949 106 S CB 0.077 63.248 63.200 -0.049 0.000 0.766 106 S HN 0.476 nan 8.310 nan 0.000 0.517 107 D N -0.674 119.693 120.400 -0.055 0.000 3.407 107 D HA 0.256 4.897 4.640 0.001 0.000 0.291 107 D C -2.538 173.690 176.300 -0.119 0.000 1.309 107 D CA -0.965 52.996 54.000 -0.065 0.000 0.747 107 D CB 0.742 41.508 40.800 -0.057 0.000 1.343 107 D HN 0.076 nan 8.370 nan 0.000 0.631 108 P HA -0.088 nan 4.420 nan 0.000 0.223 108 P C 1.258 178.481 177.300 -0.129 0.000 1.144 108 P CA 0.932 63.976 63.100 -0.093 0.000 0.783 108 P CB 0.262 31.923 31.700 -0.065 0.000 0.771 109 S N -2.145 113.421 115.700 -0.222 0.000 2.436 109 S HA -0.077 4.394 4.470 0.001 0.000 0.228 109 S C 0.732 175.121 174.600 -0.352 0.000 1.014 109 S CA 0.712 58.713 58.200 -0.332 0.000 0.950 109 S CB -1.000 61.903 63.200 -0.496 0.000 0.784 109 S HN 0.385 nan 8.310 nan 0.000 0.504 110 H N 2.149 121.155 119.070 -0.106 0.000 2.351 110 H HA 0.437 4.994 4.556 0.001 0.000 0.232 110 H C -0.367 174.789 175.328 -0.286 0.000 1.452 110 H CA -0.283 55.629 56.048 -0.227 0.000 1.236 110 H CB 0.267 29.878 29.762 -0.252 0.000 1.579 110 H HN 0.346 nan 8.280 nan 0.000 0.535 111 T N -1.008 113.478 114.554 -0.113 0.000 2.893 111 T HA 0.388 4.739 4.350 0.001 0.000 0.293 111 T C -2.920 171.725 174.700 -0.092 0.000 1.027 111 T CA -2.323 59.708 62.100 -0.114 0.000 0.988 111 T CB 2.568 71.381 68.868 -0.092 0.000 1.043 111 T HN -0.005 nan 8.240 nan 0.000 0.461 112 P HA 0.321 nan 4.420 nan 0.000 0.271 112 P C 0.346 177.604 177.300 -0.070 0.000 1.218 112 P CA -0.184 62.852 63.100 -0.106 0.000 0.780 112 P CB 1.023 32.628 31.700 -0.158 0.000 0.901 113 E N 0.721 120.867 120.200 -0.091 0.000 2.204 113 E HA -0.014 4.336 4.350 0.001 0.000 0.195 113 E C 0.419 177.126 176.600 0.179 0.000 0.990 113 E CA 1.401 57.800 56.400 -0.002 0.000 0.821 113 E CB -0.394 29.190 29.700 -0.193 0.000 0.750 113 E HN 0.600 nan 8.360 nan 0.000 0.477 114 F N -2.702 117.241 119.950 -0.012 0.000 2.668 114 F HA 0.614 5.141 4.527 0.001 0.000 0.309 114 F C -0.861 174.946 175.800 0.012 0.000 1.117 114 F CA -1.363 56.657 58.000 0.034 0.000 0.951 114 F CB 1.303 40.363 39.000 0.099 0.000 1.323 114 F HN -0.474 nan 8.300 nan 0.000 0.451 115 R N 1.497 122.128 120.500 0.217 0.000 2.807 115 R HA 0.796 5.137 4.340 0.001 0.000 0.276 115 R C -1.798 174.702 176.300 0.333 0.000 0.979 115 R CA -0.929 55.224 56.100 0.088 0.000 0.928 115 R CB 2.749 32.992 30.300 -0.095 0.000 1.191 115 R HN 0.825 nan 8.270 nan 0.000 0.471 116 F N -0.763 119.348 119.950 0.268 0.000 2.686 116 F HA 0.613 5.141 4.527 0.001 0.000 0.311 116 F C -1.785 174.303 175.800 0.481 0.000 1.128 116 F CA -1.317 56.868 58.000 0.310 0.000 0.946 116 F CB 1.265 40.329 39.000 0.107 0.000 1.336 116 F HN 0.165 nan 8.300 nan 0.000 0.457 117 L N 1.848 123.507 121.223 0.727 0.000 2.346 117 L HA 0.806 5.147 4.340 0.001 0.000 0.274 117 L C -0.412 176.798 176.870 0.567 0.000 1.007 117 L CA -0.845 54.342 54.840 0.577 0.000 0.818 117 L CB 2.529 44.827 42.059 0.399 0.000 1.284 117 L HN 0.978 nan 8.230 nan 0.000 0.424 118 T N -2.545 112.358 114.554 0.581 0.000 2.907 118 T HA 0.605 4.956 4.350 0.001 0.000 0.292 118 T C -0.836 174.131 174.700 0.444 0.000 1.043 118 T CA -0.907 61.482 62.100 0.482 0.000 1.003 118 T CB 2.322 71.526 68.868 0.559 0.000 1.084 118 T HN 0.582 nan 8.240 nan 0.000 0.483 119 D N -0.365 120.224 120.400 0.315 0.000 2.569 119 D HA 0.253 4.894 4.640 0.001 0.000 0.266 119 D C 0.964 177.344 176.300 0.134 0.000 1.164 119 D CA -0.748 53.369 54.000 0.194 0.000 1.071 119 D CB 0.128 41.056 40.800 0.213 0.000 1.183 119 D HN 0.577 nan 8.370 nan 0.000 0.613 120 H N -1.198 118.007 119.070 0.225 0.000 2.541 120 H HA -0.049 4.508 4.556 0.002 0.000 0.289 120 H C 1.319 176.747 175.328 0.167 0.000 1.054 120 H CA 1.194 57.366 56.048 0.206 0.000 1.250 120 H CB 0.149 29.997 29.762 0.143 0.000 1.369 120 H HN 0.350 nan 8.280 nan 0.000 0.578 121 K N 0.333 120.873 120.400 0.233 0.000 2.284 121 K HA 0.148 4.469 4.320 0.001 0.000 0.198 121 K C 0.742 177.422 176.600 0.134 0.000 1.048 121 K CA 0.780 57.164 56.287 0.160 0.000 0.987 121 K CB 0.821 33.396 32.500 0.125 0.000 0.800 121 K HN 0.347 nan 8.250 nan 0.000 0.486 122 G N -0.585 108.307 108.800 0.153 0.000 2.333 122 G HA2 0.135 4.095 3.960 0.001 0.000 0.288 122 G HA3 0.135 4.095 3.960 0.001 0.000 0.288 122 G C -1.482 173.504 174.900 0.144 0.000 1.286 122 G CA -0.783 44.390 45.100 0.120 0.000 0.865 122 G HN 0.006 nan 8.290 nan 0.000 0.506 123 I N 1.689 122.312 120.570 0.089 0.000 2.452 123 I HA 0.214 4.385 4.170 0.001 0.000 0.287 123 I C 1.587 177.788 176.117 0.140 0.000 1.079 123 I CA 0.018 61.390 61.300 0.120 0.000 1.387 123 I CB 0.849 38.827 38.000 -0.037 0.000 1.404 123 I HN 0.547 nan 8.210 nan 0.000 0.522 124 I N 3.247 123.951 120.570 0.223 0.000 3.968 124 I HA 0.358 4.529 4.170 0.001 0.000 0.328 124 I C -0.093 176.264 176.117 0.400 0.000 1.290 124 I CA -0.170 61.267 61.300 0.228 0.000 1.163 124 I CB 0.306 38.397 38.000 0.152 0.000 1.024 124 I HN 0.621 nan 8.210 nan 0.000 0.413 125 W N 2.251 123.647 121.300 0.160 0.000 3.954 125 W HA 0.383 5.044 4.660 0.001 0.000 0.268 125 W C -2.475 174.135 176.519 0.151 0.000 1.285 125 W CA -0.874 56.563 57.345 0.154 0.000 1.240 125 W CB 0.866 30.421 29.460 0.159 0.000 1.247 125 W HN 0.285 nan 8.180 nan 0.000 0.553 126 D N 1.814 121.815 120.400 -0.665 0.000 2.570 126 D HA 0.345 4.985 4.640 0.001 0.000 0.244 126 D C 0.247 175.664 176.300 -1.473 0.000 1.178 126 D CA -0.458 53.051 54.000 -0.819 0.000 0.881 126 D CB 1.868 42.486 40.800 -0.304 0.000 1.453 126 D HN 0.232 nan 8.370 nan 0.000 0.447 127 D N 0.069 119.824 120.400 -1.075 0.000 2.349 127 D HA 0.144 4.785 4.640 0.001 0.000 0.224 127 D C 1.616 177.741 176.300 -0.292 0.000 1.029 127 D CA 0.512 54.097 54.000 -0.693 0.000 0.879 127 D CB -0.100 40.567 40.800 -0.221 0.000 0.906 127 D HN 0.907 nan 8.370 nan 0.000 0.528 128 G N 0.770 109.371 108.800 -0.332 0.000 2.241 128 G HA2 -0.361 3.599 3.960 0.001 0.000 0.244 128 G HA3 -0.361 3.599 3.960 0.001 0.000 0.244 128 G C 1.206 176.080 174.900 -0.042 0.000 0.998 128 G CA 0.251 45.223 45.100 -0.214 0.000 0.621 128 G HN 0.358 nan 8.290 nan 0.000 0.519 129 N N 1.051 119.802 118.700 0.085 0.000 2.354 129 N HA 0.142 4.882 4.740 0.001 0.000 0.179 129 N C 2.494 178.184 175.510 0.301 0.000 1.021 129 N CA 1.497 54.757 53.050 0.350 0.000 0.887 129 N CB -0.439 38.304 38.487 0.427 0.000 0.974 129 N HN 0.726 nan 8.380 nan 0.000 0.437 130 A N 1.215 123.968 122.820 -0.112 0.000 1.908 130 A HA -0.176 4.145 4.320 0.001 0.000 0.218 130 A C 1.805 179.318 177.584 -0.119 0.000 1.181 130 A CA 1.252 52.982 52.037 -0.510 0.000 0.627 130 A CB -0.956 17.454 19.000 -0.983 0.000 0.818 130 A HN 0.443 nan 8.150 nan 0.000 0.445 131 H N -2.263 116.586 119.070 -0.368 0.000 2.421 131 H HA -0.096 4.461 4.556 0.001 0.000 0.298 131 H C 1.697 176.792 175.328 -0.388 0.000 1.087 131 H CA 1.206 57.001 56.048 -0.421 0.000 1.330 131 H CB -0.189 29.239 29.762 -0.557 0.000 1.388 131 H HN 0.627 nan 8.280 nan 0.000 0.526 132 F N -0.369 119.551 119.950 -0.050 0.000 2.408 132 F HA -0.171 4.357 4.527 0.001 0.000 0.300 132 F C 1.224 176.839 175.800 -0.308 0.000 1.090 132 F CA 0.760 58.628 58.000 -0.219 0.000 1.427 132 F CB -0.143 38.649 39.000 -0.346 0.000 1.070 132 F HN 0.173 nan 8.300 nan 0.000 0.549 133 Y N -0.726 119.647 120.300 0.123 0.000 2.457 133 Y HA 0.338 4.889 4.550 0.001 0.000 0.263 133 Y C 1.861 177.771 175.900 0.017 0.000 1.164 133 Y CA 0.288 58.444 58.100 0.092 0.000 1.274 133 Y CB 0.220 38.764 38.460 0.139 0.000 1.097 133 Y HN 0.093 nan 8.280 nan 0.000 0.523 134 G N -0.369 108.461 108.800 0.050 0.000 2.194 134 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 134 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 134 G C 0.023 174.861 174.900 -0.103 0.000 0.987 134 G CA 0.119 45.198 45.100 -0.034 0.000 0.635 134 G HN 0.084 nan 8.290 nan 0.000 0.520 135 V N 3.323 123.176 119.914 -0.102 0.000 2.149 135 V HA 0.276 4.397 4.120 0.001 0.000 0.245 135 V C 1.041 176.932 176.094 -0.338 0.000 1.349 135 V CA -0.238 61.946 62.300 -0.193 0.000 1.289 135 V CB -0.928 30.756 31.823 -0.233 0.000 1.401 135 V HN 0.686 nan 8.190 nan 0.000 0.501 136 N N 1.835 120.286 118.700 -0.414 0.000 2.288 136 N HA 0.016 4.757 4.740 0.001 0.000 0.237 136 N C 0.700 175.939 175.510 -0.451 0.000 1.311 136 N CA -0.277 52.378 53.050 -0.659 0.000 0.909 136 N CB 0.479 38.682 38.487 -0.473 0.000 1.167 136 N HN 0.210 nan 8.380 nan 0.000 0.476 137 D N -0.916 119.245 120.400 -0.398 0.000 2.149 137 D HA -0.131 4.510 4.640 0.001 0.000 0.198 137 D C 1.667 177.848 176.300 -0.198 0.000 0.990 137 D CA 0.834 54.709 54.000 -0.207 0.000 0.839 137 D CB -0.256 40.469 40.800 -0.125 0.000 0.948 137 D HN 0.487 nan 8.370 nan 0.000 0.460 138 L N 0.572 121.685 121.223 -0.184 0.000 2.005 138 L HA -0.075 4.266 4.340 0.001 0.000 0.207 138 L C 2.101 178.880 176.870 -0.150 0.000 1.072 138 L CA 1.382 56.135 54.840 -0.145 0.000 0.744 138 L CB -0.462 41.524 42.059 -0.121 0.000 0.895 138 L HN 0.003 nan 8.230 nan 0.000 0.433 139 I N -1.080 119.391 120.570 -0.165 0.000 2.286 139 I HA -0.330 3.841 4.170 0.001 0.000 0.248 139 I C 2.470 178.485 176.117 -0.169 0.000 1.115 139 I CA 1.230 62.443 61.300 -0.144 0.000 1.392 139 I CB -0.386 37.535 38.000 -0.132 0.000 1.065 139 I HN 0.275 nan 8.210 nan 0.000 0.418 140 L N 0.369 121.442 121.223 -0.250 0.000 2.079 140 L HA -0.283 4.058 4.340 0.001 0.000 0.210 140 L C 2.031 178.658 176.870 -0.405 0.000 1.081 140 L CA 1.652 56.260 54.840 -0.388 0.000 0.752 140 L CB -0.404 41.348 42.059 -0.512 0.000 0.896 140 L HN 0.270 nan 8.230 nan 0.000 0.433 141 D N -1.115 119.117 120.400 -0.280 0.000 2.117 141 D HA -0.169 4.471 4.640 0.001 0.000 0.198 141 D C 2.297 178.512 176.300 -0.143 0.000 0.982 141 D CA 1.382 55.258 54.000 -0.208 0.000 0.828 141 D CB 0.180 40.893 40.800 -0.145 0.000 0.967 141 D HN 0.297 nan 8.370 nan 0.000 0.464 142 S N -0.352 115.278 115.700 -0.117 0.000 2.406 142 S HA -0.087 4.384 4.470 0.001 0.000 0.228 142 S C 2.172 176.738 174.600 -0.056 0.000 1.020 142 S CA 0.374 58.530 58.200 -0.073 0.000 0.965 142 S CB -0.634 62.529 63.200 -0.061 0.000 0.798 142 S HN 0.259 nan 8.310 nan 0.000 0.488 143 L N 1.575 122.763 121.223 -0.058 0.000 2.013 143 L HA -0.158 4.183 4.340 0.001 0.000 0.212 143 L C 3.266 180.155 176.870 0.031 0.000 1.073 143 L CA 1.512 56.358 54.840 0.011 0.000 0.753 143 L CB -1.055 41.055 42.059 0.085 0.000 0.890 143 L HN 0.498 nan 8.230 nan 0.000 0.432 144 A N 0.110 122.883 122.820 -0.077 0.000 1.948 144 A HA -0.225 4.096 4.320 0.001 0.000 0.220 144 A C 2.016 179.638 177.584 0.064 0.000 1.177 144 A CA 2.103 54.082 52.037 -0.097 0.000 0.636 144 A CB -0.529 18.361 19.000 -0.184 0.000 0.815 144 A HN 0.517 nan 8.150 nan 0.000 0.449 145 N N -1.146 117.552 118.700 -0.004 0.000 2.333 145 N HA -0.051 4.690 4.740 0.001 0.000 0.178 145 N C 1.817 177.298 175.510 -0.049 0.000 1.018 145 N CA 0.975 54.016 53.050 -0.015 0.000 0.882 145 N CB -0.290 38.184 38.487 -0.021 0.000 0.984 145 N HN 0.559 nan 8.380 nan 0.000 0.434 146 R N 0.840 121.308 120.500 -0.052 0.000 2.096 146 R HA 0.036 4.377 4.340 0.001 0.000 0.235 146 R C 0.212 176.354 176.300 -0.263 0.000 1.127 146 R CA 0.623 56.673 56.100 -0.083 0.000 0.968 146 R CB 0.104 30.376 30.300 -0.047 0.000 0.861 146 R HN -0.103 nan 8.270 nan 0.000 0.440 147 V N 2.124 121.844 119.914 -0.324 0.000 2.223 147 V HA 0.022 4.142 4.120 0.001 0.000 0.249 147 V C 0.805 176.686 176.094 -0.355 0.000 1.233 147 V CA 0.461 62.356 62.300 -0.675 0.000 1.131 147 V CB 0.661 32.318 31.823 -0.277 0.000 1.298 147 V HN 0.411 nan 8.190 nan 0.000 0.498 148 S N 2.170 117.680 115.700 -0.317 0.000 2.503 148 S HA 0.301 4.771 4.470 0.001 0.000 0.215 148 S C 0.215 174.538 174.600 -0.463 0.000 1.003 148 S CA -0.111 57.882 58.200 -0.345 0.000 0.910 148 S CB 0.034 63.018 63.200 -0.360 0.000 0.790 148 S HN 0.389 nan 8.310 nan 0.000 0.514 149 F N 2.292 122.285 119.950 0.073 0.000 2.450 149 F HA 0.591 5.119 4.527 0.001 0.000 0.332 149 F C 0.778 176.579 175.800 0.003 0.000 1.093 149 F CA -0.934 57.102 58.000 0.060 0.000 1.003 149 F CB 1.753 40.832 39.000 0.132 0.000 1.151 149 F HN -0.047 nan 8.300 nan 0.000 0.474 150 S N 1.330 117.113 115.700 0.138 0.000 2.645 150 S HA 0.180 4.650 4.470 0.001 0.000 0.266 150 S C 0.259 174.874 174.600 0.025 0.000 1.258 150 S CA -0.636 57.568 58.200 0.008 0.000 0.990 150 S CB 0.479 63.699 63.200 0.034 0.000 0.967 150 S HN 0.796 nan 8.310 nan 0.000 0.556 151 N N 0.628 119.281 118.700 -0.079 0.000 2.800 151 N HA -0.153 4.587 4.740 0.001 0.000 0.250 151 N C -1.094 174.352 175.510 -0.107 0.000 1.078 151 N CA 0.778 53.758 53.050 -0.116 0.000 0.804 151 N CB -1.372 37.074 38.487 -0.069 0.000 1.135 151 N HN 0.567 nan 8.380 nan 0.000 0.565 152 N N -0.704 117.964 118.700 -0.053 0.000 2.260 152 N HA 0.243 4.984 4.740 0.001 0.000 0.293 152 N C -0.589 174.970 175.510 0.081 0.000 1.058 152 N CA -0.370 52.676 53.050 -0.006 0.000 0.824 152 N CB 0.865 39.362 38.487 0.015 0.000 1.551 152 N HN 0.063 nan 8.380 nan 0.000 0.475 153 W N 1.394 122.772 121.300 0.130 0.000 2.253 153 W HA 0.213 4.874 4.660 0.001 0.000 0.322 153 W C -0.184 176.439 176.519 0.173 0.000 1.342 153 W CA -0.167 57.284 57.345 0.176 0.000 1.218 153 W CB 0.355 29.875 29.460 0.100 0.000 1.205 153 W HN 0.370 nan 8.180 nan 0.000 0.551 154 Y N 2.784 123.319 120.300 0.391 0.000 2.364 154 Y HA 0.196 4.747 4.550 0.001 0.000 0.340 154 Y C -0.466 175.619 175.900 0.308 0.000 0.975 154 Y CA -1.546 56.725 58.100 0.285 0.000 1.089 154 Y CB 0.901 39.488 38.460 0.211 0.000 1.192 154 Y HN 0.275 nan 8.280 nan 0.000 0.454 155 Y N 4.876 125.332 120.300 0.260 0.000 2.425 155 Y HA 0.607 5.158 4.550 0.001 0.000 0.347 155 Y C -1.126 174.890 175.900 0.193 0.000 0.976 155 Y CA -1.251 56.956 58.100 0.178 0.000 1.190 155 Y CB 0.026 38.540 38.460 0.090 0.000 1.136 155 Y HN 0.510 nan 8.280 nan 0.000 0.517 156 I N 6.422 126.818 120.570 -0.289 0.000 2.433 156 I HA 0.289 4.459 4.170 0.001 0.000 0.292 156 I C -0.750 175.101 176.117 -0.442 0.000 1.001 156 I CA -0.785 60.337 61.300 -0.296 0.000 1.119 156 I CB 1.593 39.577 38.000 -0.027 0.000 1.289 156 I HN 0.577 nan 8.210 nan 0.000 0.438 157 N N 5.742 124.195 118.700 -0.411 0.000 2.399 157 N HA 0.580 5.321 4.740 0.001 0.000 0.280 157 N C -1.787 173.602 175.510 -0.202 0.000 1.008 157 N CA -0.326 52.524 53.050 -0.333 0.000 0.894 157 N CB 2.151 40.456 38.487 -0.303 0.000 1.273 157 N HN 0.373 nan 8.380 nan 0.000 0.486 158 V N 3.565 123.373 119.914 -0.178 0.000 2.925 158 V HA 0.512 4.633 4.120 0.001 0.000 0.311 158 V C -0.615 175.418 176.094 -0.101 0.000 1.104 158 V CA -0.875 61.361 62.300 -0.108 0.000 0.954 158 V CB 1.978 33.761 31.823 -0.067 0.000 1.022 158 V HN 0.723 nan 8.190 nan 0.000 0.427 159 M N 5.558 125.115 119.600 -0.073 0.000 2.188 159 M HA 0.455 4.935 4.480 0.001 0.000 0.354 159 M C 0.122 176.392 176.300 -0.050 0.000 1.342 159 M CA 0.558 55.825 55.300 -0.056 0.000 1.117 159 M CB 0.540 33.115 32.600 -0.041 0.000 1.670 159 M HN 0.945 nan 8.290 nan 0.000 0.466 160 T N 0.640 115.170 114.554 -0.040 0.000 2.940 160 T HA 0.521 4.871 4.350 0.001 0.000 0.288 160 T C 0.946 175.626 174.700 -0.033 0.000 1.045 160 T CA -0.229 61.846 62.100 -0.041 0.000 1.018 160 T CB 1.036 69.888 68.868 -0.026 0.000 1.151 160 T HN 0.705 nan 8.240 nan 0.000 0.529 161 S N 0.447 116.120 115.700 -0.044 0.000 2.474 161 S HA -0.051 4.419 4.470 0.001 0.000 0.235 161 S C 1.482 176.071 174.600 -0.018 0.000 0.997 161 S CA 0.812 58.991 58.200 -0.036 0.000 0.949 161 S CB -1.103 62.066 63.200 -0.051 0.000 0.766 161 S HN 0.835 nan 8.310 nan 0.000 0.517 162 I N -2.368 118.197 120.570 -0.008 0.000 3.877 162 I HA 0.677 4.848 4.170 0.001 0.000 0.332 162 I C 0.678 176.811 176.117 0.028 0.000 1.525 162 I CA -0.276 61.031 61.300 0.012 0.000 1.146 162 I CB -0.065 37.946 38.000 0.019 0.000 1.137 162 I HN 0.330 nan 8.210 nan 0.000 0.424 163 G N 0.713 109.524 108.800 0.019 0.000 2.515 163 G HA2 -0.118 3.843 3.960 0.001 0.000 0.686 163 G HA3 -0.118 3.843 3.960 0.001 0.000 0.686 163 G C -0.631 174.279 174.900 0.016 0.000 1.274 163 G CA -0.496 44.621 45.100 0.028 0.000 0.874 163 G HN 0.171 nan 8.290 nan 0.000 0.631 164 S N 0.200 115.904 115.700 0.006 0.000 2.558 164 S HA 0.425 4.896 4.470 0.001 0.000 0.291 164 S C 0.437 174.987 174.600 -0.083 0.000 1.306 164 S CA 0.101 58.263 58.200 -0.063 0.000 1.056 164 S CB 0.137 63.307 63.200 -0.049 0.000 0.836 164 S HN 0.594 nan 8.310 nan 0.000 0.504 165 R N 2.944 123.334 120.500 -0.184 0.000 2.513 165 R HA 0.305 4.646 4.340 0.001 0.000 0.301 165 R C -1.043 175.112 176.300 -0.242 0.000 0.968 165 R CA -0.491 55.550 56.100 -0.099 0.000 0.872 165 R CB 1.165 31.480 30.300 0.025 0.000 1.177 165 R HN 0.708 nan 8.270 nan 0.000 0.444 166 H N 4.148 123.277 119.070 0.098 0.000 2.541 166 H HA 0.462 5.019 4.556 0.001 0.000 0.316 166 H C 0.100 175.525 175.328 0.162 0.000 1.043 166 H CA -0.212 55.920 56.048 0.141 0.000 1.232 166 H CB 1.504 31.400 29.762 0.224 0.000 1.406 166 H HN 0.292 nan 8.280 nan 0.000 0.469 167 M N 3.071 122.797 119.600 0.210 0.000 2.619 167 M HA 0.411 4.892 4.480 0.001 0.000 0.297 167 M C -0.903 175.553 176.300 0.261 0.000 1.229 167 M CA -0.812 54.604 55.300 0.193 0.000 0.860 167 M CB 2.951 35.628 32.600 0.129 0.000 1.741 167 M HN 0.253 nan 8.290 nan 0.000 0.462 168 L N 2.090 123.459 121.223 0.243 0.000 2.325 168 L HA 0.745 5.086 4.340 0.001 0.000 0.281 168 L C -1.171 175.992 176.870 0.487 0.000 1.004 168 L CA -0.813 54.209 54.840 0.303 0.000 0.823 168 L CB 1.835 43.867 42.059 -0.044 0.000 1.236 168 L HN 0.404 nan 8.230 nan 0.000 0.415 169 V N 3.426 123.679 119.914 0.564 0.000 2.823 169 V HA 0.711 4.832 4.120 0.001 0.000 0.312 169 V C -0.414 175.905 176.094 0.375 0.000 1.072 169 V CA -0.740 61.821 62.300 0.435 0.000 0.937 169 V CB 2.199 34.193 31.823 0.285 0.000 1.013 169 V HN 0.882 nan 8.190 nan 0.000 0.430 170 R N 3.285 123.824 120.500 0.066 0.000 2.739 170 R HA 0.836 5.177 4.340 0.001 0.000 0.271 170 R C -1.277 174.874 176.300 -0.250 0.000 1.010 170 R CA -0.995 54.999 56.100 -0.175 0.000 0.897 170 R CB 2.484 32.353 30.300 -0.718 0.000 1.236 170 R HN 0.841 nan 8.270 nan 0.000 0.466 171 R N 1.157 121.426 120.500 -0.386 0.000 2.808 171 R HA 0.745 5.086 4.340 0.001 0.000 0.272 171 R C -1.699 174.387 176.300 -0.357 0.000 0.995 171 R CA -0.928 54.803 56.100 -0.615 0.000 0.917 171 R CB 2.486 31.947 30.300 -1.398 0.000 1.217 171 R HN 0.312 nan 8.270 nan 0.000 0.471 172 V N 2.124 121.882 119.914 -0.259 0.000 2.808 172 V HA 0.494 4.615 4.120 0.001 0.000 0.308 172 V C -2.437 173.683 176.094 0.044 0.000 1.099 172 V CA -1.984 60.213 62.300 -0.170 0.000 0.920 172 V CB 2.558 34.122 31.823 -0.432 0.000 1.014 172 V HN 0.823 nan 8.190 nan 0.000 0.425 173 P HA 0.342 nan 4.420 nan 0.000 0.279 173 P C -1.082 176.091 177.300 -0.212 0.000 1.239 173 P CA -0.220 62.803 63.100 -0.128 0.000 0.789 173 P CB 0.863 32.527 31.700 -0.060 0.000 0.933 174 I N 4.059 124.419 120.570 -0.350 0.000 2.304 174 I HA 0.319 4.489 4.170 0.001 0.000 0.291 174 I C 0.477 176.390 176.117 -0.341 0.000 1.018 174 I CA -0.475 60.640 61.300 -0.309 0.000 1.260 174 I CB 0.123 37.895 38.000 -0.380 0.000 1.390 174 I HN 0.224 nan 8.210 nan 0.000 0.475 175 L N 4.934 126.024 121.223 -0.222 0.000 2.346 175 L HA 0.437 4.778 4.340 0.001 0.000 0.274 175 L C 0.265 177.050 176.870 -0.142 0.000 1.007 175 L CA -0.783 53.953 54.840 -0.173 0.000 0.818 175 L CB 2.017 44.007 42.059 -0.117 0.000 1.284 175 L HN 0.432 nan 8.230 nan 0.000 0.424 176 D N 3.754 124.080 120.400 -0.123 0.000 2.338 176 D HA 0.135 4.775 4.640 0.001 0.000 0.255 176 D C -1.843 174.418 176.300 -0.065 0.000 1.237 176 D CA -1.493 52.455 54.000 -0.087 0.000 0.883 176 D CB 1.705 42.461 40.800 -0.074 0.000 1.087 176 D HN 0.230 nan 8.370 nan 0.000 0.485 177 P HA -0.043 nan 4.420 nan 0.000 0.239 177 P C 0.855 178.133 177.300 -0.035 0.000 1.184 177 P CA 0.534 63.607 63.100 -0.045 0.000 0.760 177 P CB 0.331 32.007 31.700 -0.041 0.000 0.884 178 S N -2.421 113.258 115.700 -0.035 0.000 2.641 178 S HA -0.029 4.442 4.470 0.001 0.000 0.239 178 S C 1.807 176.391 174.600 -0.026 0.000 1.081 178 S CA 0.840 59.024 58.200 -0.027 0.000 0.904 178 S CB -1.279 61.907 63.200 -0.025 0.000 0.803 178 S HN 0.161 nan 8.310 nan 0.000 0.510 179 T N -2.167 112.369 114.554 -0.029 0.000 3.035 179 T HA 0.437 4.788 4.350 0.001 0.000 0.259 179 T C 1.758 176.442 174.700 -0.027 0.000 1.078 179 T CA 1.113 63.197 62.100 -0.026 0.000 1.132 179 T CB -0.423 68.429 68.868 -0.027 0.000 0.900 179 T HN 1.454 nan 8.240 nan 0.000 0.480 180 G N 1.257 110.036 108.800 -0.034 0.000 2.157 180 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 180 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 180 G C -0.183 174.694 174.900 -0.039 0.000 0.979 180 G CA 0.214 45.293 45.100 -0.034 0.000 0.650 180 G HN 0.861 nan 8.290 nan 0.000 0.529 181 E N 0.353 120.525 120.200 -0.047 0.000 2.360 181 E HA 0.396 4.746 4.350 0.001 0.000 0.269 181 E C 0.407 176.957 176.600 -0.083 0.000 1.022 181 E CA -0.442 55.930 56.400 -0.048 0.000 0.887 181 E CB 0.704 30.376 29.700 -0.046 0.000 0.990 181 E HN 0.159 nan 8.360 nan 0.000 0.426 182 V N 7.448 127.327 119.914 -0.058 0.000 2.353 182 V HA 0.029 4.150 4.120 0.001 0.000 0.264 182 V C 1.210 177.210 176.094 -0.157 0.000 1.049 182 V CA -0.053 62.171 62.300 -0.127 0.000 0.896 182 V CB 0.645 32.427 31.823 -0.068 0.000 1.025 182 V HN 0.781 nan 8.190 nan 0.000 0.475 183 L N 3.894 124.873 121.223 -0.406 0.000 2.179 183 L HA 0.354 4.694 4.340 0.001 0.000 0.208 183 L C 1.294 177.714 176.870 -0.750 0.000 1.096 183 L CA 1.228 55.727 54.840 -0.568 0.000 0.779 183 L CB -0.286 41.246 42.059 -0.878 0.000 0.922 183 L HN 0.858 nan 8.230 nan 0.000 0.443 184 G N -1.360 106.926 108.800 -0.856 0.000 2.367 184 G HA2 0.269 4.229 3.960 0.001 0.000 0.272 184 G HA3 0.269 4.229 3.960 0.001 0.000 0.272 184 G C -1.832 172.557 174.900 -0.853 0.000 1.271 184 G CA -0.798 43.871 45.100 -0.718 0.000 0.893 184 G HN -0.140 nan 8.290 nan 0.000 0.485 185 F N 0.155 120.206 119.950 0.168 0.000 2.588 185 F HA 0.767 5.294 4.527 0.001 0.000 0.314 185 F C 0.410 176.363 175.800 0.255 0.000 1.069 185 F CA -0.694 57.375 58.000 0.116 0.000 0.931 185 F CB 2.655 41.661 39.000 0.010 0.000 1.260 185 F HN 0.516 nan 8.300 nan 0.000 0.465 186 S N 1.937 117.804 115.700 0.279 0.000 2.454 186 S HA 0.780 5.250 4.470 0.001 0.000 0.306 186 S C -1.324 173.364 174.600 0.147 0.000 1.100 186 S CA -0.346 58.048 58.200 0.322 0.000 1.087 186 S CB 0.236 63.652 63.200 0.360 0.000 1.019 186 S HN 0.366 nan 8.310 nan 0.000 0.480 187 F N 2.937 122.763 119.950 -0.207 0.000 2.507 187 F HA 0.552 5.079 4.527 0.001 0.000 0.327 187 F C 0.765 176.251 175.800 -0.522 0.000 1.068 187 F CA -0.870 56.866 58.000 -0.440 0.000 0.965 187 F CB 1.816 40.143 39.000 -1.122 0.000 1.192 187 F HN 0.587 nan 8.300 nan 0.000 0.476 188 N N 0.432 118.956 118.700 -0.293 0.000 2.225 188 N HA 0.785 5.526 4.740 0.001 0.000 0.298 188 N C -1.674 173.735 175.510 -0.168 0.000 1.076 188 N CA -0.731 52.109 53.050 -0.350 0.000 0.792 188 N CB 2.405 40.601 38.487 -0.485 0.000 1.498 188 N HN 0.692 nan 8.380 nan 0.000 0.474 189 A N 1.589 124.200 122.820 -0.348 0.000 2.414 189 A HA 0.649 4.970 4.320 0.001 0.000 0.306 189 A C -1.071 176.316 177.584 -0.328 0.000 1.054 189 A CA -0.488 51.308 52.037 -0.401 0.000 0.724 189 A CB 1.375 19.727 19.000 -1.080 0.000 1.267 189 A HN 0.358 nan 8.150 nan 0.000 0.418 190 V N 2.560 122.427 119.914 -0.078 0.000 2.378 190 V HA 0.364 4.485 4.120 0.001 0.000 0.288 190 V C -0.232 175.850 176.094 -0.021 0.000 1.016 190 V CA -0.569 61.715 62.300 -0.026 0.000 0.840 190 V CB 1.457 33.373 31.823 0.155 0.000 0.994 190 V HN 0.656 nan 8.190 nan 0.000 0.431 191 V N 6.706 126.553 119.914 -0.110 0.000 2.432 191 V HA 0.252 4.372 4.120 0.001 0.000 0.271 191 V C 1.008 177.131 176.094 0.048 0.000 1.046 191 V CA -0.065 62.204 62.300 -0.053 0.000 0.945 191 V CB 1.227 32.892 31.823 -0.263 0.000 0.992 191 V HN 0.756 nan 8.190 nan 0.000 0.471 192 L N 2.293 123.596 121.223 0.133 0.000 2.162 192 L HA 0.092 4.432 4.340 0.001 0.000 0.205 192 L C 0.600 177.522 176.870 0.086 0.000 1.086 192 L CA 0.376 55.300 54.840 0.140 0.000 0.778 192 L CB -0.183 41.996 42.059 0.201 0.000 0.928 192 L HN 0.671 nan 8.230 nan 0.000 0.446 193 D N 1.747 122.225 120.400 0.130 0.000 2.583 193 D HA -0.062 4.579 4.640 0.001 0.000 0.232 193 D C 0.238 176.532 176.300 -0.011 0.000 1.128 193 D CA 0.317 54.372 54.000 0.092 0.000 0.859 193 D CB -0.159 40.747 40.800 0.175 0.000 1.169 193 D HN 0.154 nan 8.370 nan 0.000 0.481 194 N N 1.479 120.085 118.700 -0.157 0.000 2.708 194 N HA -0.258 4.483 4.740 0.001 0.000 0.251 194 N C -0.657 174.480 175.510 -0.621 0.000 1.017 194 N CA 0.268 53.011 53.050 -0.512 0.000 0.742 194 N CB -1.103 37.184 38.487 -0.334 0.000 0.943 194 N HN 0.485 nan 8.380 nan 0.000 0.539 195 N N 0.396 118.880 118.700 -0.360 0.000 3.245 195 N HA 0.150 4.891 4.740 0.001 0.000 0.296 195 N C 0.796 176.207 175.510 -0.166 0.000 1.254 195 N CA -0.342 52.598 53.050 -0.184 0.000 1.190 195 N CB -0.452 38.005 38.487 -0.051 0.000 1.460 195 N HN 0.218 nan 8.380 nan 0.000 0.538 196 F N 0.943 120.920 119.950 0.046 0.000 2.120 196 F HA -0.225 4.303 4.527 0.001 0.000 0.300 196 F C 2.405 178.204 175.800 -0.002 0.000 1.095 196 F CA 1.352 59.366 58.000 0.023 0.000 1.249 196 F CB -0.406 38.607 39.000 0.022 0.000 0.995 196 F HN 0.395 nan 8.300 nan 0.000 0.480 197 A N 0.085 123.004 122.820 0.165 0.000 1.940 197 A HA -0.182 4.139 4.320 0.001 0.000 0.219 197 A C 2.093 179.660 177.584 -0.028 0.000 1.176 197 A CA 1.758 53.830 52.037 0.058 0.000 0.631 197 A CB -0.996 18.026 19.000 0.036 0.000 0.814 197 A HN 0.386 nan 8.150 nan 0.000 0.446 198 L N -1.074 120.106 121.223 -0.071 0.000 2.072 198 L HA -0.100 4.241 4.340 0.001 0.000 0.205 198 L C 2.280 179.086 176.870 -0.106 0.000 1.079 198 L CA 1.861 56.584 54.840 -0.194 0.000 0.752 198 L CB -0.493 41.426 42.059 -0.233 0.000 0.906 198 L HN 0.269 nan 8.230 nan 0.000 0.436 199 M N -0.644 118.945 119.600 -0.020 0.000 2.108 199 M HA -0.173 4.307 4.480 0.001 0.000 0.261 199 M C 2.230 178.551 176.300 0.036 0.000 1.066 199 M CA 1.431 56.749 55.300 0.030 0.000 1.107 199 M CB -1.477 31.162 32.600 0.064 0.000 1.356 199 M HN 0.303 nan 8.290 nan 0.000 0.406 200 E N 0.432 120.658 120.200 0.044 0.000 2.077 200 E HA -0.190 4.161 4.350 0.001 0.000 0.193 200 E C 2.062 178.661 176.600 -0.002 0.000 0.989 200 E CA 1.142 57.560 56.400 0.031 0.000 0.800 200 E CB -0.177 29.546 29.700 0.038 0.000 0.746 200 E HN 0.493 nan 8.360 nan 0.000 0.452 201 K N 0.475 120.850 120.400 -0.041 0.000 2.026 201 K HA -0.095 4.226 4.320 0.001 0.000 0.208 201 K C 2.374 178.955 176.600 -0.031 0.000 1.048 201 K CA 0.859 57.110 56.287 -0.060 0.000 0.929 201 K CB -0.116 32.306 32.500 -0.130 0.000 0.713 201 K HN 0.051 nan 8.250 nan 0.000 0.439 202 L N 0.894 122.100 121.223 -0.028 0.000 2.131 202 L HA -0.193 4.147 4.340 0.001 0.000 0.210 202 L C 2.653 179.545 176.870 0.038 0.000 1.092 202 L CA 1.340 56.196 54.840 0.025 0.000 0.759 202 L CB -0.382 41.716 42.059 0.065 0.000 0.903 202 L HN 0.248 nan 8.230 nan 0.000 0.435 203 K N 0.191 120.610 120.400 0.032 0.000 2.031 203 K HA -0.160 4.160 4.320 0.001 0.000 0.205 203 K C 2.416 179.035 176.600 0.031 0.000 1.049 203 K CA 1.651 57.961 56.287 0.037 0.000 0.939 203 K CB 0.006 32.531 32.500 0.043 0.000 0.717 203 K HN 0.321 nan 8.250 nan 0.000 0.438 204 S N 0.274 115.988 115.700 0.023 0.000 2.387 204 S HA -0.082 4.389 4.470 0.001 0.000 0.226 204 S C 1.737 176.350 174.600 0.022 0.000 1.026 204 S CA 0.869 59.081 58.200 0.020 0.000 0.972 204 S CB -0.182 63.025 63.200 0.012 0.000 0.814 204 S HN 0.355 nan 8.310 nan 0.000 0.477 205 E N 1.356 121.570 120.200 0.024 0.000 2.274 205 E HA -0.027 4.324 4.350 0.001 0.000 0.194 205 E C 1.441 178.063 176.600 0.037 0.000 0.996 205 E CA 1.141 57.560 56.400 0.032 0.000 0.840 205 E CB -0.044 29.679 29.700 0.038 0.000 0.772 205 E HN 0.807 nan 8.360 nan 0.000 0.491 206 S N 0.339 116.062 115.700 0.039 0.000 2.540 206 S HA 0.070 4.541 4.470 0.001 0.000 0.218 206 S C 0.439 175.057 174.600 0.031 0.000 0.977 206 S CA -0.338 57.886 58.200 0.039 0.000 0.918 206 S CB 0.142 63.370 63.200 0.047 0.000 0.806 206 S HN 0.162 nan 8.310 nan 0.000 0.496 207 N N 1.039 119.756 118.700 0.028 0.000 2.693 207 N HA -0.141 4.600 4.740 0.001 0.000 0.249 207 N C 0.239 175.764 175.510 0.025 0.000 1.119 207 N CA 1.068 54.132 53.050 0.025 0.000 0.717 207 N CB -2.192 36.308 38.487 0.021 0.000 1.071 207 N HN 0.717 nan 8.380 nan 0.000 0.555 208 V N -3.242 116.688 119.914 0.028 0.000 2.997 208 V HA 0.370 4.491 4.120 0.001 0.000 0.311 208 V C 1.331 177.448 176.094 0.039 0.000 1.066 208 V CA -0.227 62.090 62.300 0.028 0.000 1.039 208 V CB 1.379 33.215 31.823 0.023 0.000 1.081 208 V HN -0.120 nan 8.190 nan 0.000 0.467 209 D N 0.829 121.256 120.400 0.046 0.000 2.123 209 D HA 0.089 4.729 4.640 0.001 0.000 0.200 209 D C 0.387 176.745 176.300 0.097 0.000 0.976 209 D CA 1.583 55.628 54.000 0.074 0.000 0.831 209 D CB 0.072 40.930 40.800 0.095 0.000 0.974 209 D HN 0.689 nan 8.370 nan 0.000 0.469 210 N N -1.161 117.595 118.700 0.092 0.000 2.591 210 N HA 0.367 5.108 4.740 0.001 0.000 0.263 210 N C -1.632 173.917 175.510 0.065 0.000 1.308 210 N CA -0.567 52.545 53.050 0.104 0.000 0.837 210 N CB 2.699 41.301 38.487 0.192 0.000 1.548 210 N HN -0.118 nan 8.380 nan 0.000 0.493 211 V N -1.391 118.564 119.914 0.067 0.000 2.709 211 V HA 0.794 4.915 4.120 0.001 0.000 0.308 211 V C -0.794 175.329 176.094 0.048 0.000 1.062 211 V CA -0.624 61.703 62.300 0.046 0.000 0.901 211 V CB 1.582 33.434 31.823 0.048 0.000 1.003 211 V HN 0.271 nan 8.190 nan 0.000 0.425 212 V N 5.725 125.652 119.914 0.022 0.000 2.531 212 V HA 0.512 4.632 4.120 0.001 0.000 0.301 212 V C -0.423 175.662 176.094 -0.015 0.000 1.034 212 V CA -0.501 61.807 62.300 0.013 0.000 0.865 212 V CB 1.568 33.398 31.823 0.012 0.000 0.995 212 V HN 0.920 nan 8.190 nan 0.000 0.424 213 L N 6.287 127.500 121.223 -0.016 0.000 2.292 213 L HA 0.723 5.064 4.340 0.001 0.000 0.284 213 L C -0.471 176.356 176.870 -0.073 0.000 1.065 213 L CA 0.234 55.048 54.840 -0.043 0.000 0.806 213 L CB 1.557 43.611 42.059 -0.007 0.000 1.175 213 L HN 0.461 nan 8.230 nan 0.000 0.431 214 V N 4.779 124.629 119.914 -0.107 0.000 2.577 214 V HA 0.735 4.856 4.120 0.001 0.000 0.303 214 V C -0.301 175.698 176.094 -0.158 0.000 1.042 214 V CA -0.543 61.688 62.300 -0.114 0.000 0.872 214 V CB 1.771 33.543 31.823 -0.086 0.000 0.998 214 V HN 0.940 nan 8.190 nan 0.000 0.423 215 A N 4.342 127.048 122.820 -0.191 0.000 2.280 215 A HA 0.620 4.941 4.320 0.001 0.000 0.320 215 A C 0.517 178.061 177.584 -0.067 0.000 1.366 215 A CA -0.255 51.668 52.037 -0.189 0.000 0.938 215 A CB -0.324 18.406 19.000 -0.451 0.000 1.157 215 A HN 1.436 nan 8.150 nan 0.000 0.536 216 N N 1.846 120.518 118.700 -0.046 0.000 2.671 216 N HA -0.231 4.510 4.740 0.001 0.000 0.261 216 N C 0.358 175.858 175.510 -0.017 0.000 1.053 216 N CA 1.414 54.455 53.050 -0.015 0.000 0.732 216 N CB -1.466 37.040 38.487 0.031 0.000 0.887 216 N HN 1.024 nan 8.380 nan 0.000 0.546 217 S N -2.523 113.156 115.700 -0.036 0.000 3.127 217 S HA -0.189 4.282 4.470 0.001 0.000 0.281 217 S C -0.162 174.427 174.600 -0.020 0.000 1.293 217 S CA 1.034 59.217 58.200 -0.028 0.000 1.156 217 S CB -1.038 62.152 63.200 -0.017 0.000 1.389 217 S HN 0.608 nan 8.310 nan 0.000 0.672 218 V N 2.836 122.735 119.914 -0.025 0.000 2.378 218 V HA 0.419 4.539 4.120 0.001 0.000 0.288 218 V C -2.085 173.987 176.094 -0.036 0.000 1.016 218 V CA -1.851 60.443 62.300 -0.011 0.000 0.840 218 V CB 1.654 33.487 31.823 0.018 0.000 0.994 218 V HN 0.036 nan 8.190 nan 0.000 0.431 219 P HA 0.153 nan 4.420 nan 0.000 0.268 219 P C 0.002 177.291 177.300 -0.018 0.000 1.204 219 P CA 0.050 63.138 63.100 -0.020 0.000 0.768 219 P CB 1.197 32.901 31.700 0.007 0.000 0.842 220 L N 0.250 121.448 121.223 -0.041 0.000 3.128 220 L HA 0.757 5.098 4.340 0.001 0.000 0.277 220 L C 0.282 177.132 176.870 -0.033 0.000 1.171 220 L CA -0.079 54.747 54.840 -0.023 0.000 1.008 220 L CB 0.002 42.016 42.059 -0.074 0.000 1.442 220 L HN 0.359 nan 8.230 nan 0.000 0.584 221 A N 0.751 123.543 122.820 -0.045 0.000 2.605 221 A HA 0.758 5.078 4.320 0.001 0.000 0.294 221 A C -1.616 175.955 177.584 -0.021 0.000 1.062 221 A CA 0.057 52.044 52.037 -0.084 0.000 0.682 221 A CB 1.060 19.993 19.000 -0.111 0.000 1.278 221 A HN 0.476 nan 8.150 nan 0.000 0.410 222 N N -1.430 117.276 118.700 0.011 0.000 2.708 222 N HA 0.498 5.239 4.740 0.001 0.000 0.257 222 N C -0.171 175.432 175.510 0.154 0.000 1.373 222 N CA 0.011 53.111 53.050 0.083 0.000 0.843 222 N CB 1.481 40.026 38.487 0.098 0.000 1.503 222 N HN 0.767 nan 8.380 nan 0.000 0.504 223 S N -0.203 115.579 115.700 0.137 0.000 2.557 223 S HA 0.261 4.732 4.470 0.001 0.000 0.223 223 S C 0.225 174.900 174.600 0.124 0.000 0.969 223 S CA -0.735 57.554 58.200 0.147 0.000 0.927 223 S CB -0.490 62.773 63.200 0.104 0.000 0.806 223 S HN 0.487 nan 8.310 nan 0.000 0.489 224 L N 1.673 122.972 121.223 0.127 0.000 2.490 224 L HA 0.207 4.548 4.340 0.001 0.000 0.274 224 L C 1.406 178.299 176.870 0.038 0.000 1.201 224 L CA 0.039 54.929 54.840 0.084 0.000 0.869 224 L CB 0.131 42.243 42.059 0.088 0.000 1.123 224 L HN 0.269 nan 8.230 nan 0.000 0.484 225 I N 1.748 122.312 120.570 -0.009 0.000 2.500 225 I HA -0.067 4.104 4.170 0.001 0.000 0.252 225 I C 1.632 177.718 176.117 -0.051 0.000 1.142 225 I CA 1.216 62.494 61.300 -0.037 0.000 1.451 225 I CB -0.073 37.900 38.000 -0.045 0.000 1.093 225 I HN 1.027 nan 8.210 nan 0.000 0.430 226 G N 1.089 109.851 108.800 -0.063 0.000 2.184 226 G HA2 -0.216 3.744 3.960 0.001 0.000 0.206 226 G HA3 -0.216 3.744 3.960 0.001 0.000 0.206 226 G C 0.398 175.248 174.900 -0.084 0.000 0.995 226 G CA 0.398 45.461 45.100 -0.062 0.000 0.651 226 G HN 0.479 nan 8.290 nan 0.000 0.511 227 D N 0.461 120.796 120.400 -0.109 0.000 2.474 227 D HA 0.118 4.759 4.640 0.001 0.000 0.213 227 D C 0.850 177.055 176.300 -0.159 0.000 1.120 227 D CA 0.443 54.378 54.000 -0.108 0.000 0.836 227 D CB -0.211 40.542 40.800 -0.079 0.000 1.019 227 D HN 0.564 nan 8.370 nan 0.000 0.507 228 E N 1.873 121.912 120.200 -0.268 0.000 2.374 228 E HA 0.120 4.471 4.350 0.001 0.000 0.260 228 E C -1.724 174.623 176.600 -0.423 0.000 1.101 228 E CA -1.501 54.642 56.400 -0.430 0.000 0.907 228 E CB 0.322 29.560 29.700 -0.770 0.000 1.014 228 E HN -0.043 nan 8.360 nan 0.000 0.427 229 P HA 0.002 nan 4.420 nan 0.000 0.279 229 P C -1.069 176.246 177.300 0.025 0.000 1.451 229 P CA 0.516 63.566 63.100 -0.083 0.000 0.783 229 P CB -0.849 30.869 31.700 0.030 0.000 1.490 230 Y N -2.111 118.193 120.300 0.006 0.000 2.656 230 Y HA 0.575 5.125 4.550 0.001 0.000 0.334 230 Y C -0.738 175.168 175.900 0.010 0.000 1.179 230 Y CA -1.987 56.117 58.100 0.007 0.000 1.050 230 Y CB 0.110 38.573 38.460 0.006 0.000 1.308 230 Y HN -0.210 nan 8.280 nan 0.000 0.456 231 N N -1.185 117.653 118.700 0.231 0.000 2.619 231 N HA 0.486 5.227 4.740 0.001 0.000 0.294 231 N C 0.180 175.815 175.510 0.207 0.000 1.279 231 N CA -0.701 52.450 53.050 0.167 0.000 0.867 231 N CB 0.940 39.477 38.487 0.083 0.000 1.329 231 N HN 0.438 nan 8.380 nan 0.000 0.557 232 V N -0.341 119.656 119.914 0.140 0.000 2.324 232 V HA -0.273 3.848 4.120 0.001 0.000 0.250 232 V C 2.421 178.554 176.094 0.065 0.000 1.060 232 V CA 2.590 64.950 62.300 0.100 0.000 1.042 232 V CB -1.534 30.336 31.823 0.078 0.000 0.650 232 V HN 0.856 nan 8.190 nan 0.000 0.450 233 A N 0.108 122.964 122.820 0.060 0.000 1.948 233 A HA -0.281 4.040 4.320 0.001 0.000 0.220 233 A C 1.964 179.568 177.584 0.034 0.000 1.177 233 A CA 2.142 54.204 52.037 0.040 0.000 0.636 233 A CB -0.615 18.408 19.000 0.039 0.000 0.815 233 A HN 0.597 nan 8.150 nan 0.000 0.449 234 D N -0.269 120.163 120.400 0.053 0.000 2.178 234 D HA -0.076 4.565 4.640 0.001 0.000 0.202 234 D C 2.011 178.300 176.300 -0.018 0.000 0.974 234 D CA 1.282 55.301 54.000 0.032 0.000 0.841 234 D CB -0.481 40.365 40.800 0.078 0.000 0.953 234 D HN 0.266 nan 8.370 nan 0.000 0.478 235 V N 1.208 121.109 119.914 -0.021 0.000 2.407 235 V HA -0.191 3.929 4.120 0.001 0.000 0.248 235 V C 2.293 178.360 176.094 -0.045 0.000 1.055 235 V CA 1.160 63.422 62.300 -0.064 0.000 1.049 235 V CB -0.462 31.335 31.823 -0.043 0.000 0.662 235 V HN 0.196 nan 8.190 nan 0.000 0.455 236 L N -0.702 120.508 121.223 -0.022 0.000 2.627 236 L HA 0.155 4.496 4.340 0.001 0.000 0.233 236 L C 0.846 177.704 176.870 -0.021 0.000 1.144 236 L CA 0.173 55.000 54.840 -0.022 0.000 0.892 236 L CB -0.992 41.061 42.059 -0.011 0.000 1.039 236 L HN 0.411 nan 8.230 nan 0.000 0.442 249 L N 6.038 127.207 121.223 -0.090 0.000 2.272 249 L HA 0.727 5.068 4.340 0.001 0.000 0.284 249 L C -1.046 175.775 176.870 -0.080 0.000 1.045 249 L CA -0.205 54.593 54.840 -0.069 0.000 0.842 249 L CB 1.310 43.343 42.059 -0.044 0.000 1.224 249 L HN 0.280 nan 8.230 nan 0.000 0.430 250 V N 6.443 126.308 119.914 -0.083 0.000 2.472 250 V HA 0.517 4.638 4.120 0.001 0.000 0.290 250 V C 0.210 176.267 176.094 -0.061 0.000 1.037 250 V CA -0.459 61.793 62.300 -0.081 0.000 0.908 250 V CB 1.704 33.471 31.823 -0.093 0.000 0.985 250 V HN 0.598 nan 8.190 nan 0.000 0.454 251 I N 3.272 123.808 120.570 -0.057 0.000 2.569 251 I HA 0.439 4.610 4.170 0.001 0.000 0.296 251 I C -0.149 175.929 176.117 -0.065 0.000 1.028 251 I CA -0.477 60.791 61.300 -0.053 0.000 1.082 251 I CB 2.166 40.141 38.000 -0.042 0.000 1.264 251 I HN 0.618 nan 8.210 nan 0.000 0.429 252 E N 4.193 124.349 120.200 -0.073 0.000 2.156 252 E HA 0.425 4.776 4.350 0.001 0.000 0.279 252 E C -1.102 175.426 176.600 -0.119 0.000 0.965 252 E CA -0.550 55.793 56.400 -0.094 0.000 0.789 252 E CB 1.554 31.200 29.700 -0.091 0.000 1.098 252 E HN 0.424 nan 8.360 nan 0.000 0.397 253 T N 4.431 118.890 114.554 -0.158 0.000 2.892 253 T HA 0.308 4.658 4.350 0.001 0.000 0.311 253 T C -2.530 171.984 174.700 -0.309 0.000 1.033 253 T CA -1.714 60.249 62.100 -0.227 0.000 0.991 253 T CB 1.113 69.853 68.868 -0.213 0.000 0.981 253 T HN 0.194 nan 8.240 nan 0.000 0.457 254 P HA 0.292 nan 4.420 nan 0.000 0.275 254 P C -0.424 176.613 177.300 -0.438 0.000 1.228 254 P CA -0.703 62.203 63.100 -0.323 0.000 0.786 254 P CB 0.536 32.093 31.700 -0.238 0.000 0.927 255 I N 2.378 122.683 120.570 -0.442 0.000 2.365 255 I HA 0.193 4.364 4.170 0.001 0.000 0.291 255 I C 0.092 176.026 176.117 -0.305 0.000 1.004 255 I CA -0.600 60.410 61.300 -0.483 0.000 1.311 255 I CB 1.044 38.658 38.000 -0.644 0.000 1.401 255 I HN 0.036 nan 8.210 nan 0.000 0.491 256 V N 7.256 127.052 119.914 -0.197 0.000 2.398 256 V HA 0.395 4.516 4.120 0.001 0.000 0.286 256 V C 0.077 176.130 176.094 -0.070 0.000 1.026 256 V CA -0.643 61.598 62.300 -0.098 0.000 0.868 256 V CB 2.082 33.896 31.823 -0.015 0.000 0.982 256 V HN 0.433 nan 8.190 nan 0.000 0.443 257 V N 5.115 124.991 119.914 -0.064 0.000 2.409 257 V HA 0.425 4.546 4.120 0.001 0.000 0.291 257 V C 0.658 176.765 176.094 0.022 0.000 1.020 257 V CA -0.654 61.632 62.300 -0.022 0.000 0.848 257 V CB 1.275 33.087 31.823 -0.019 0.000 0.990 257 V HN 1.082 nan 8.190 nan 0.000 0.430 258 N N 4.512 123.249 118.700 0.063 0.000 2.686 258 N HA -0.312 4.428 4.740 0.001 0.000 0.261 258 N C 0.840 176.353 175.510 0.005 0.000 1.001 258 N CA 0.687 53.766 53.050 0.047 0.000 0.764 258 N CB -0.266 38.231 38.487 0.018 0.000 0.898 258 N HN 1.573 nan 8.380 nan 0.000 0.544 259 A N -1.643 121.185 122.820 0.014 0.000 3.413 259 A HA -0.236 4.085 4.320 0.001 0.000 0.268 259 A C 0.150 177.729 177.584 -0.009 0.000 1.128 259 A CA 1.441 53.479 52.037 0.002 0.000 1.062 259 A CB -1.566 17.430 19.000 -0.007 0.000 1.121 259 A HN 0.565 nan 8.150 nan 0.000 0.895 260 V N 1.449 121.355 119.914 -0.013 0.000 2.448 260 V HA 0.484 4.604 4.120 0.001 0.000 0.295 260 V C 0.667 176.739 176.094 -0.037 0.000 1.025 260 V CA 0.038 62.327 62.300 -0.019 0.000 0.859 260 V CB 1.692 33.509 31.823 -0.010 0.000 0.988 260 V HN 0.443 nan 8.190 nan 0.000 0.431 261 T N 4.236 118.762 114.554 -0.047 0.000 2.853 261 T HA 0.269 4.620 4.350 0.001 0.000 0.298 261 T C 0.590 175.238 174.700 -0.086 0.000 0.978 261 T CA 0.087 62.138 62.100 -0.082 0.000 1.152 261 T CB 0.419 69.240 68.868 -0.078 0.000 0.914 261 T HN 0.964 nan 8.240 nan 0.000 0.539 262 T N -0.154 114.311 114.554 -0.149 0.000 2.897 262 T HA 0.317 4.668 4.350 0.001 0.000 0.278 262 T C 1.425 176.022 174.700 -0.171 0.000 0.981 262 T CA -0.903 61.090 62.100 -0.178 0.000 0.973 262 T CB 1.083 69.710 68.868 -0.402 0.000 1.092 262 T HN 0.661 nan 8.240 nan 0.000 0.543 263 E N 0.176 120.296 120.200 -0.134 0.000 2.268 263 E HA 0.005 4.356 4.350 0.001 0.000 0.195 263 E C 0.339 176.833 176.600 -0.176 0.000 0.995 263 E CA 0.312 56.656 56.400 -0.094 0.000 0.836 263 E CB -0.537 29.177 29.700 0.023 0.000 0.763 263 E HN 0.553 nan 8.360 nan 0.000 0.491 264 L N 1.071 122.109 121.223 -0.310 0.000 2.490 264 L HA 0.111 4.452 4.340 0.001 0.000 0.274 264 L C -0.022 176.668 176.870 -0.300 0.000 1.201 264 L CA -0.446 54.198 54.840 -0.327 0.000 0.869 264 L CB 0.733 42.529 42.059 -0.440 0.000 1.123 264 L HN 0.206 nan 8.230 nan 0.000 0.484 265 C N 4.541 123.686 119.300 -0.258 0.000 2.686 265 C HA 0.558 5.018 4.460 0.001 0.000 0.318 265 C C -0.376 174.483 174.990 -0.218 0.000 1.160 265 C CA -0.714 58.160 59.018 -0.241 0.000 1.396 265 C CB 1.174 28.810 27.740 -0.174 0.000 1.924 265 C HN 0.720 nan 8.230 nan 0.000 0.471 266 L N 5.715 126.797 121.223 -0.235 0.000 2.282 266 L HA 0.555 4.896 4.340 0.001 0.000 0.288 266 L C -0.535 176.267 176.870 -0.114 0.000 1.033 266 L CA -0.284 54.458 54.840 -0.163 0.000 0.807 266 L CB 1.167 43.119 42.059 -0.178 0.000 1.209 266 L HN 0.520 nan 8.230 nan 0.000 0.423 267 L N 3.745 124.922 121.223 -0.077 0.000 2.276 267 L HA 0.433 4.774 4.340 0.001 0.000 0.286 267 L C 0.311 177.156 176.870 -0.042 0.000 1.024 267 L CA -0.492 54.311 54.840 -0.063 0.000 0.826 267 L CB 1.435 43.459 42.059 -0.058 0.000 1.211 267 L HN 0.595 nan 8.230 nan 0.000 0.422 268 T N 0.292 114.821 114.554 -0.042 0.000 2.928 268 T HA 0.710 5.061 4.350 0.001 0.000 0.284 268 T C -0.205 174.468 174.700 -0.045 0.000 1.008 268 T CA -0.731 61.353 62.100 -0.027 0.000 1.057 268 T CB 2.266 71.125 68.868 -0.016 0.000 1.018 268 T HN 0.166 nan 8.240 nan 0.000 0.493 269 V N 2.409 122.300 119.914 -0.038 0.000 2.604 269 V HA 0.532 4.653 4.120 0.001 0.000 0.305 269 V C -0.231 175.844 176.094 -0.032 0.000 1.043 269 V CA -0.788 61.467 62.300 -0.075 0.000 0.888 269 V CB 1.649 33.382 31.823 -0.150 0.000 0.995 269 V HN 0.973 nan 8.190 nan 0.000 0.429 270 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 270 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 270 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 270 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481