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 2g59_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLTNPVQLDD FDAYIKDMAK DSDYKFSLQF EELKLIGLDI PHFAADLPLN DATA SEQUENCE RCKNRYTNIL PYDFSRVRLV XXXXEEGADY INANYIPGYN SPQEYIATQG DATA SEQUENCE PLPETRNDFW KMVLQQKSQI IVMLTQXXXX XXXXXDHYWP FTEEPIAYGD DATA SEQUENCE ITVEMISEEE QDDWACRHFR INYADEMQDV MHFNYTAWPD HGVPTANAAE DATA SEQUENCE SILQFVHMVR QQATKSKGPM IIHCSAGVGR TGTFIALDRL LQHIRDHEFV DATA SEQUENCE DILGLVSEMR SYRMSMVQTE EQYIFIHQCV QLMWMKKKEG HHHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 L N 2.665 123.907 121.223 0.032 0.000 2.276 3 L HA 0.707 5.043 4.340 -0.008 0.000 0.286 3 L C -0.641 176.270 176.870 0.068 0.000 1.024 3 L CA 0.018 54.887 54.840 0.049 0.000 0.826 3 L CB 1.501 43.588 42.059 0.046 0.000 1.211 3 L HN 0.462 nan 8.230 nan 0.000 0.422 4 T N 2.697 117.293 114.554 0.071 0.000 3.159 4 T HA 0.240 4.585 4.350 -0.008 0.000 0.343 4 T C -1.378 173.365 174.700 0.071 0.000 1.364 4 T CA -0.652 61.493 62.100 0.075 0.000 1.102 4 T CB 1.331 70.229 68.868 0.050 0.000 1.263 4 T HN 0.659 nan 8.240 nan 0.000 0.477 5 N N 5.000 123.750 118.700 0.084 0.000 2.751 5 N HA 0.266 5.001 4.740 -0.008 0.000 0.234 5 N C -2.921 172.596 175.510 0.012 0.000 1.403 5 N CA -1.249 51.833 53.050 0.054 0.000 0.747 5 N CB 1.720 40.273 38.487 0.109 0.000 1.326 5 N HN 0.417 nan 8.380 nan 0.000 0.532 6 P HA 0.096 nan 4.420 nan 0.000 0.271 6 P C -0.603 176.679 177.300 -0.030 0.000 1.220 6 P CA -0.068 63.072 63.100 0.068 0.000 0.768 6 P CB 1.608 33.306 31.700 -0.004 0.000 0.848 7 V N 4.106 124.015 119.914 -0.010 0.000 2.487 7 V HA 0.167 4.282 4.120 -0.008 0.000 0.298 7 V C 0.413 176.513 176.094 0.011 0.000 1.028 7 V CA -0.821 61.410 62.300 -0.115 0.000 0.860 7 V CB 1.674 33.294 31.823 -0.339 0.000 0.991 7 V HN 0.469 nan 8.190 nan 0.000 0.427 8 Q N 3.106 122.900 119.800 -0.009 0.000 2.330 8 Q HA 0.216 4.551 4.340 -0.008 0.000 0.279 8 Q C 1.218 177.130 176.000 -0.145 0.000 1.024 8 Q CA 0.125 55.918 55.803 -0.017 0.000 0.900 8 Q CB 1.009 29.735 28.738 -0.019 0.000 1.221 8 Q HN 0.661 nan 8.270 nan 0.000 0.396 9 L N 1.457 122.470 121.223 -0.350 0.000 2.127 9 L HA -0.236 4.099 4.340 -0.008 0.000 0.211 9 L C 1.232 177.615 176.870 -0.813 0.000 1.089 9 L CA 0.977 55.273 54.840 -0.905 0.000 0.757 9 L CB -0.170 40.995 42.059 -1.490 0.000 0.899 9 L HN 0.536 nan 8.230 nan 0.000 0.434 10 D N -0.101 120.116 120.400 -0.306 0.000 2.309 10 D HA -0.143 4.492 4.640 -0.008 0.000 0.212 10 D C 1.204 177.554 176.300 0.084 0.000 0.968 10 D CA 1.029 55.053 54.000 0.040 0.000 0.882 10 D CB -0.021 40.829 40.800 0.083 0.000 0.918 10 D HN 0.362 nan 8.370 nan 0.000 0.503 11 D N -1.336 119.079 120.400 0.025 0.000 2.431 11 D HA 0.002 4.637 4.640 -0.008 0.000 0.213 11 D C 1.338 177.720 176.300 0.137 0.000 1.130 11 D CA -0.285 53.762 54.000 0.079 0.000 0.834 11 D CB -0.001 40.825 40.800 0.043 0.000 0.985 11 D HN 0.112 nan 8.370 nan 0.000 0.504 12 F N 2.501 122.420 119.950 -0.052 0.000 2.134 12 F HA -0.175 4.347 4.527 -0.007 0.000 0.299 12 F C 1.726 177.632 175.800 0.177 0.000 1.097 12 F CA 1.404 59.434 58.000 0.049 0.000 1.264 12 F CB 0.194 39.132 39.000 -0.104 0.000 1.001 12 F HN -0.167 nan 8.300 nan 0.000 0.479 13 D N 0.260 120.793 120.400 0.222 0.000 2.092 13 D HA -0.215 4.421 4.640 -0.008 0.000 0.193 13 D C 2.371 178.689 176.300 0.031 0.000 0.994 13 D CA 1.687 55.771 54.000 0.140 0.000 0.828 13 D CB -0.788 40.137 40.800 0.208 0.000 0.963 13 D HN 0.362 nan 8.370 nan 0.000 0.450 14 A N 0.192 123.050 122.820 0.063 0.000 1.972 14 A HA -0.207 4.108 4.320 -0.008 0.000 0.219 14 A C 2.156 179.740 177.584 0.000 0.000 1.169 14 A CA 1.145 53.202 52.037 0.034 0.000 0.635 14 A CB -0.889 18.147 19.000 0.060 0.000 0.810 14 A HN 0.301 nan 8.150 nan 0.000 0.446 15 Y N 1.521 121.730 120.300 -0.152 0.000 2.114 15 Y HA -0.201 4.345 4.550 -0.007 0.000 0.284 15 Y C 1.999 177.700 175.900 -0.332 0.000 1.143 15 Y CA 1.885 59.850 58.100 -0.225 0.000 1.135 15 Y CB -0.495 37.822 38.460 -0.239 0.000 0.980 15 Y HN 0.385 nan 8.280 nan 0.000 0.499 16 I N -0.295 119.948 120.570 -0.546 0.000 2.361 16 I HA -0.095 4.071 4.170 -0.008 0.000 0.251 16 I C 2.130 178.030 176.117 -0.362 0.000 1.133 16 I CA 1.968 62.931 61.300 -0.563 0.000 1.413 16 I CB -0.969 36.812 38.000 -0.365 0.000 1.073 16 I HN 0.036 nan 8.210 nan 0.000 0.424 17 K N 1.282 121.547 120.400 -0.225 0.000 2.057 17 K HA -0.233 4.082 4.320 -0.008 0.000 0.206 17 K C 1.861 178.354 176.600 -0.177 0.000 1.050 17 K CA 1.928 58.135 56.287 -0.134 0.000 0.935 17 K CB -0.493 31.967 32.500 -0.067 0.000 0.715 17 K HN 0.506 nan 8.250 nan 0.000 0.439 18 D N -0.854 119.408 120.400 -0.230 0.000 2.144 18 D HA -0.108 4.527 4.640 -0.008 0.000 0.200 18 D C 1.678 177.775 176.300 -0.338 0.000 0.978 18 D CA 1.025 54.895 54.000 -0.216 0.000 0.833 18 D CB 0.137 40.839 40.800 -0.164 0.000 0.961 18 D HN 0.138 nan 8.370 nan 0.000 0.470 19 M N 0.220 119.441 119.600 -0.632 0.000 2.213 19 M HA -0.018 4.457 4.480 -0.008 0.000 0.263 19 M C 2.188 178.060 176.300 -0.715 0.000 1.062 19 M CA 1.043 55.751 55.300 -0.987 0.000 1.105 19 M CB -0.954 30.511 32.600 -1.892 0.000 1.385 19 M HN 0.154 nan 8.290 nan 0.000 0.417 20 A N 0.724 123.327 122.820 -0.361 0.000 2.072 20 A HA -0.049 4.266 4.320 -0.008 0.000 0.216 20 A C 1.230 178.812 177.584 -0.003 0.000 1.156 20 A CA 0.180 52.207 52.037 -0.016 0.000 0.701 20 A CB -0.429 18.616 19.000 0.075 0.000 0.816 20 A HN 0.565 nan 8.150 nan 0.000 0.458 21 K N 0.139 120.507 120.400 -0.052 0.000 2.286 21 K HA 0.059 4.375 4.320 -0.008 0.000 0.256 21 K C -0.841 175.775 176.600 0.026 0.000 0.999 21 K CA 0.314 56.592 56.287 -0.015 0.000 0.908 21 K CB 0.103 32.583 32.500 -0.034 0.000 0.981 21 K HN 0.091 nan 8.250 nan 0.000 0.500 22 D N 0.389 120.802 120.400 0.021 0.000 2.689 22 D HA -0.162 4.473 4.640 -0.008 0.000 0.237 22 D C -0.887 175.464 176.300 0.085 0.000 1.148 22 D CA 1.504 55.523 54.000 0.033 0.000 0.656 22 D CB -1.705 39.095 40.800 0.000 0.000 1.050 22 D HN 0.705 nan 8.370 nan 0.000 0.426 23 S N -0.107 115.635 115.700 0.070 0.000 3.711 23 S HA -0.217 4.248 4.470 -0.008 0.000 0.374 23 S C 0.208 174.879 174.600 0.119 0.000 0.969 23 S CA 0.672 58.922 58.200 0.083 0.000 1.198 23 S CB -0.528 62.717 63.200 0.074 0.000 0.903 23 S HN 0.520 nan 8.310 nan 0.000 0.493 24 D N -2.045 118.435 120.400 0.134 0.000 2.837 24 D HA -0.236 4.399 4.640 -0.008 0.000 0.230 24 D C 0.426 176.821 176.300 0.158 0.000 1.152 24 D CA 1.266 55.385 54.000 0.198 0.000 0.736 24 D CB -1.470 39.475 40.800 0.242 0.000 1.084 24 D HN 0.749 nan 8.370 nan 0.000 0.429 25 Y N 1.038 121.352 120.300 0.024 0.000 2.081 25 Y HA -0.278 4.267 4.550 -0.008 0.000 0.280 25 Y C 2.172 178.081 175.900 0.015 0.000 1.163 25 Y CA 2.439 60.550 58.100 0.018 0.000 1.135 25 Y CB -0.006 38.450 38.460 -0.007 0.000 0.970 25 Y HN 0.060 nan 8.280 nan 0.000 0.498 26 K N -1.118 119.224 120.400 -0.096 0.000 2.148 26 K HA -0.138 4.177 4.320 -0.008 0.000 0.204 26 K C 1.887 178.403 176.600 -0.141 0.000 1.050 26 K CA 1.250 57.414 56.287 -0.204 0.000 0.942 26 K CB -0.389 32.005 32.500 -0.177 0.000 0.724 26 K HN 0.227 nan 8.250 nan 0.000 0.446 27 F N 1.565 121.463 119.950 -0.086 0.000 2.102 27 F HA -0.193 4.328 4.527 -0.009 0.000 0.298 27 F C 2.561 178.385 175.800 0.039 0.000 1.105 27 F CA 1.168 59.168 58.000 -0.000 0.000 1.239 27 F CB -0.680 38.288 39.000 -0.053 0.000 0.991 27 F HN -0.089 nan 8.300 nan 0.000 0.474 28 S N 0.164 115.950 115.700 0.143 0.000 2.356 28 S HA -0.169 4.296 4.470 -0.008 0.000 0.223 28 S C 2.012 176.597 174.600 -0.026 0.000 1.032 28 S CA 1.124 59.355 58.200 0.052 0.000 1.005 28 S CB -0.726 62.465 63.200 -0.014 0.000 0.867 28 S HN 0.269 nan 8.310 nan 0.000 0.449 29 L N 1.937 123.019 121.223 -0.236 0.000 2.012 29 L HA -0.141 4.194 4.340 -0.008 0.000 0.210 29 L C 2.291 179.115 176.870 -0.077 0.000 1.073 29 L CA 1.831 56.523 54.840 -0.247 0.000 0.748 29 L CB -0.816 40.976 42.059 -0.445 0.000 0.891 29 L HN 0.277 nan 8.230 nan 0.000 0.431 30 Q N -1.692 118.106 119.800 -0.005 0.000 2.135 30 Q HA -0.249 4.087 4.340 -0.008 0.000 0.204 30 Q C 2.203 178.168 176.000 -0.058 0.000 0.981 30 Q CA 1.981 57.812 55.803 0.047 0.000 0.856 30 Q CB -0.315 28.563 28.738 0.232 0.000 0.902 30 Q HN 0.535 nan 8.270 nan 0.000 0.425 31 F N 1.658 121.485 119.950 -0.205 0.000 2.186 31 F HA -0.158 4.364 4.527 -0.008 0.000 0.299 31 F C 2.100 177.805 175.800 -0.159 0.000 1.090 31 F CA 1.113 58.938 58.000 -0.292 0.000 1.307 31 F CB 0.168 39.045 39.000 -0.204 0.000 1.019 31 F HN -0.007 nan 8.300 nan 0.000 0.489 32 E N 0.486 120.665 120.200 -0.034 0.000 2.153 32 E HA -0.197 4.148 4.350 -0.008 0.000 0.194 32 E C 2.045 178.568 176.600 -0.129 0.000 0.988 32 E CA 1.434 57.790 56.400 -0.074 0.000 0.811 32 E CB -0.306 29.379 29.700 -0.024 0.000 0.746 32 E HN 0.624 nan 8.360 nan 0.000 0.466 33 E N 0.446 120.575 120.200 -0.118 0.000 2.107 33 E HA -0.064 4.281 4.350 -0.008 0.000 0.191 33 E C 2.303 178.817 176.600 -0.143 0.000 0.982 33 E CA 0.394 56.735 56.400 -0.097 0.000 0.809 33 E CB -0.090 29.579 29.700 -0.051 0.000 0.756 33 E HN 0.178 nan 8.360 nan 0.000 0.459 34 L N 1.094 122.174 121.223 -0.239 0.000 2.131 34 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 34 L C 2.150 178.845 176.870 -0.291 0.000 1.092 34 L CA 1.142 55.817 54.840 -0.275 0.000 0.759 34 L CB -0.246 41.556 42.059 -0.429 0.000 0.903 34 L HN 0.028 nan 8.230 nan 0.000 0.435 35 K N -0.360 119.821 120.400 -0.366 0.000 2.360 35 K HA -0.139 4.176 4.320 -0.008 0.000 0.201 35 K C 1.634 178.154 176.600 -0.133 0.000 1.046 35 K CA 0.799 56.922 56.287 -0.274 0.000 0.945 35 K CB -0.011 32.334 32.500 -0.259 0.000 0.750 35 K HN 0.114 nan 8.250 nan 0.000 0.464 36 L N 0.668 121.826 121.223 -0.108 0.000 2.446 36 L HA 0.040 4.375 4.340 -0.008 0.000 0.219 36 L C 0.442 177.287 176.870 -0.043 0.000 1.116 36 L CA 0.531 55.336 54.840 -0.060 0.000 0.844 36 L CB -0.081 41.947 42.059 -0.051 0.000 0.970 36 L HN 0.082 nan 8.230 nan 0.000 0.457 37 I N 0.745 121.287 120.570 -0.046 0.000 2.618 37 I HA 0.143 4.308 4.170 -0.008 0.000 0.284 37 I C 1.617 177.741 176.117 0.012 0.000 1.146 37 I CA 0.773 62.061 61.300 -0.020 0.000 1.425 37 I CB -0.479 37.519 38.000 -0.003 0.000 1.383 37 I HN 0.472 nan 8.210 nan 0.000 0.562 38 G N 5.272 114.049 108.800 -0.039 0.000 2.168 38 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.263 38 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.263 38 G C 0.977 175.864 174.900 -0.021 0.000 0.977 38 G CA 0.385 45.426 45.100 -0.099 0.000 0.659 38 G HN 0.606 nan 8.290 nan 0.000 0.533 39 L N -0.208 121.015 121.223 0.000 0.000 2.191 39 L HA 0.009 4.344 4.340 -0.008 0.000 0.212 39 L C 1.744 178.608 176.870 -0.009 0.000 1.103 39 L CA 1.607 56.462 54.840 0.025 0.000 0.769 39 L CB -0.152 41.911 42.059 0.007 0.000 0.908 39 L HN 0.147 nan 8.230 nan 0.000 0.438 40 D N -0.336 120.025 120.400 -0.064 0.000 2.368 40 D HA 0.236 4.871 4.640 -0.008 0.000 0.218 40 D C 0.553 176.766 176.300 -0.146 0.000 1.112 40 D CA 0.210 54.156 54.000 -0.090 0.000 0.834 40 D CB 0.540 41.291 40.800 -0.081 0.000 0.953 40 D HN 0.244 nan 8.370 nan 0.000 0.505 41 I N 2.286 122.741 120.570 -0.192 0.000 2.371 41 I HA 0.161 4.326 4.170 -0.008 0.000 0.290 41 I C -2.111 173.899 176.117 -0.178 0.000 1.028 41 I CA -1.893 59.246 61.300 -0.269 0.000 1.345 41 I CB 0.992 38.616 38.000 -0.627 0.000 1.407 41 I HN -0.403 nan 8.210 nan 0.000 0.501 42 P HA 0.023 nan 4.420 nan 0.000 0.265 42 P C -0.717 176.458 177.300 -0.209 0.000 1.193 42 P CA 0.298 63.148 63.100 -0.418 0.000 0.765 42 P CB 0.240 31.812 31.700 -0.212 0.000 0.823 43 H N 0.041 118.901 119.070 -0.350 0.000 3.074 43 H HA 0.351 4.902 4.556 -0.008 0.000 0.227 43 H C 0.047 175.299 175.328 -0.127 0.000 1.365 43 H CA -0.446 55.547 56.048 -0.093 0.000 1.078 43 H CB -1.346 28.421 29.762 0.009 0.000 2.347 43 H HN 0.102 nan 8.280 nan 0.000 0.567 44 F N 1.311 121.314 119.950 0.089 0.000 2.186 44 F HA 0.045 4.567 4.527 -0.008 0.000 0.299 44 F C 2.611 178.445 175.800 0.058 0.000 1.090 44 F CA 1.346 59.382 58.000 0.059 0.000 1.307 44 F CB -0.684 38.323 39.000 0.012 0.000 1.019 44 F HN 0.559 nan 8.300 nan 0.000 0.489 45 A N 0.269 123.236 122.820 0.244 0.000 1.883 45 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 45 A C 2.439 179.956 177.584 -0.111 0.000 1.186 45 A CA 2.000 54.104 52.037 0.112 0.000 0.624 45 A CB -1.365 17.753 19.000 0.198 0.000 0.822 45 A HN 0.300 nan 8.150 nan 0.000 0.444 46 A N -1.232 121.567 122.820 -0.035 0.000 2.070 46 A HA -0.147 4.168 4.320 -0.008 0.000 0.220 46 A C 1.727 179.203 177.584 -0.180 0.000 1.159 46 A CA 1.711 53.611 52.037 -0.229 0.000 0.656 46 A CB -0.335 18.726 19.000 0.103 0.000 0.800 46 A HN 0.479 nan 8.150 nan 0.000 0.453 47 D N -0.610 119.787 120.400 -0.004 0.000 2.349 47 D HA 0.178 4.813 4.640 -0.008 0.000 0.214 47 D C 0.084 176.385 176.300 0.001 0.000 1.063 47 D CA -0.073 53.948 54.000 0.034 0.000 0.847 47 D CB 0.060 40.961 40.800 0.168 0.000 0.933 47 D HN 0.355 nan 8.370 nan 0.000 0.513 48 L N 1.261 122.451 121.223 -0.056 0.000 2.453 48 L HA 0.051 4.387 4.340 -0.008 0.000 0.272 48 L C -1.102 175.727 176.870 -0.067 0.000 1.182 48 L CA -1.231 53.579 54.840 -0.049 0.000 0.858 48 L CB 0.389 42.409 42.059 -0.066 0.000 1.120 48 L HN -0.204 nan 8.230 nan 0.000 0.474 49 P HA -0.246 nan 4.420 nan 0.000 0.219 49 P C 1.619 178.895 177.300 -0.040 0.000 1.161 49 P CA 1.581 64.664 63.100 -0.029 0.000 0.909 49 P CB 0.165 31.855 31.700 -0.016 0.000 0.793 50 L N -1.716 119.482 121.223 -0.041 0.000 2.275 50 L HA -0.091 4.244 4.340 -0.008 0.000 0.215 50 L C 1.590 178.429 176.870 -0.053 0.000 1.119 50 L CA 1.065 55.885 54.840 -0.033 0.000 0.790 50 L CB -0.647 41.403 42.059 -0.016 0.000 0.919 50 L HN 0.054 nan 8.230 nan 0.000 0.443 51 N N -0.132 118.492 118.700 -0.128 0.000 2.373 51 N HA 0.003 4.738 4.740 -0.008 0.000 0.181 51 N C 1.694 177.107 175.510 -0.162 0.000 1.082 51 N CA 0.256 53.174 53.050 -0.220 0.000 0.885 51 N CB 0.112 38.188 38.487 -0.684 0.000 0.977 51 N HN 0.274 nan 8.380 nan 0.000 0.462 52 R N 0.625 121.061 120.500 -0.108 0.000 2.105 52 R HA -0.101 4.234 4.340 -0.008 0.000 0.239 52 R C 2.213 178.499 176.300 -0.024 0.000 1.135 52 R CA 1.664 57.728 56.100 -0.060 0.000 0.967 52 R CB -0.533 29.744 30.300 -0.038 0.000 0.861 52 R HN 0.419 nan 8.270 nan 0.000 0.442 53 C N -0.024 119.267 119.300 -0.015 0.000 2.491 53 C HA 0.126 4.581 4.460 -0.008 0.000 0.277 53 C C 1.466 176.464 174.990 0.014 0.000 1.455 53 C CA -0.149 58.867 59.018 -0.004 0.000 1.758 53 C CB -0.569 27.170 27.740 -0.002 0.000 1.745 53 C HN 0.270 nan 8.230 nan 0.000 0.558 54 K N 1.235 121.666 120.400 0.051 0.000 2.404 54 K HA 0.137 4.452 4.320 -0.008 0.000 0.194 54 K C -0.286 176.380 176.600 0.109 0.000 1.023 54 K CA 0.146 56.497 56.287 0.108 0.000 1.094 54 K CB -0.019 32.631 32.500 0.250 0.000 0.841 54 K HN 0.546 nan 8.250 nan 0.000 0.523 55 N N 1.306 120.048 118.700 0.070 0.000 2.408 55 N HA 0.096 4.831 4.740 -0.008 0.000 0.280 55 N C 0.285 175.771 175.510 -0.040 0.000 1.002 55 N CA -0.127 52.951 53.050 0.046 0.000 0.907 55 N CB 1.795 40.318 38.487 0.059 0.000 1.161 55 N HN 0.025 nan 8.380 nan 0.000 0.488 56 R N 2.035 122.478 120.500 -0.095 0.000 2.075 56 R HA -0.040 4.295 4.340 -0.008 0.000 0.232 56 R C -0.334 175.692 176.300 -0.456 0.000 1.126 56 R CA 1.404 57.326 56.100 -0.296 0.000 0.963 56 R CB 0.163 30.239 30.300 -0.373 0.000 0.858 56 R HN 0.504 nan 8.270 nan 0.000 0.435 57 Y N -0.694 119.593 120.300 -0.020 0.000 2.364 57 Y HA 0.222 4.767 4.550 -0.008 0.000 0.340 57 Y C 1.230 177.114 175.900 -0.027 0.000 0.975 57 Y CA -0.730 57.357 58.100 -0.022 0.000 1.089 57 Y CB 2.262 40.707 38.460 -0.026 0.000 1.192 57 Y HN -0.080 nan 8.280 nan 0.000 0.454 58 T N -0.047 114.576 114.554 0.115 0.000 2.759 58 T HA -0.165 4.180 4.350 -0.008 0.000 0.269 58 T C 0.915 175.630 174.700 0.026 0.000 1.042 58 T CA 1.575 63.705 62.100 0.051 0.000 1.140 58 T CB -0.097 68.795 68.868 0.040 0.000 0.864 58 T HN 0.556 nan 8.240 nan 0.000 0.455 59 N N 0.678 119.399 118.700 0.035 0.000 2.273 59 N HA 0.293 5.028 4.740 -0.008 0.000 0.231 59 N C -0.488 174.985 175.510 -0.062 0.000 1.134 59 N CA 0.047 53.082 53.050 -0.026 0.000 0.856 59 N CB 0.589 39.067 38.487 -0.015 0.000 1.068 59 N HN 0.424 nan 8.380 nan 0.000 0.510 60 I N 1.945 122.498 120.570 -0.029 0.000 2.502 60 I HA 0.296 4.461 4.170 -0.008 0.000 0.276 60 I C -0.798 175.272 176.117 -0.078 0.000 1.057 60 I CA -0.299 60.964 61.300 -0.061 0.000 1.163 60 I CB 0.708 38.700 38.000 -0.012 0.000 1.288 60 I HN -0.269 nan 8.210 nan 0.000 0.479 61 L N 7.460 128.575 121.223 -0.180 0.000 2.362 61 L HA 0.639 4.974 4.340 -0.008 0.000 0.271 61 L C -2.432 174.303 176.870 -0.225 0.000 1.002 61 L CA -2.024 52.715 54.840 -0.169 0.000 0.818 61 L CB 2.011 43.904 42.059 -0.277 0.000 1.298 61 L HN 0.236 nan 8.230 nan 0.000 0.420 62 P HA 0.101 nan 4.420 nan 0.000 0.275 62 P C -1.187 176.069 177.300 -0.073 0.000 1.227 62 P CA -0.255 62.731 63.100 -0.189 0.000 0.781 62 P CB 0.457 32.091 31.700 -0.110 0.000 0.906 63 Y N 0.941 121.252 120.300 0.017 0.000 2.457 63 Y HA -0.035 4.510 4.550 -0.009 0.000 0.341 63 Y C 2.012 177.933 175.900 0.035 0.000 1.240 63 Y CA 0.338 58.474 58.100 0.061 0.000 1.437 63 Y CB -0.379 38.118 38.460 0.062 0.000 1.328 63 Y HN 0.393 nan 8.280 nan 0.000 0.588 64 D N 1.487 122.058 120.400 0.285 0.000 2.144 64 D HA -0.194 4.441 4.640 -0.008 0.000 0.200 64 D C 2.017 178.441 176.300 0.206 0.000 0.978 64 D CA 1.528 55.661 54.000 0.222 0.000 0.833 64 D CB -0.259 40.676 40.800 0.225 0.000 0.961 64 D HN 0.675 nan 8.370 nan 0.000 0.470 65 F N 1.641 121.675 119.950 0.140 0.000 2.206 65 F HA -0.066 4.455 4.527 -0.010 0.000 0.298 65 F C 2.085 177.989 175.800 0.172 0.000 1.090 65 F CA 1.391 59.459 58.000 0.113 0.000 1.323 65 F CB -0.527 38.492 39.000 0.032 0.000 1.028 65 F HN -0.119 nan 8.300 nan 0.000 0.492 66 S N 1.062 116.218 115.700 -0.906 0.000 2.540 66 S HA 0.183 4.648 4.470 -0.008 0.000 0.218 66 S C 0.772 175.306 174.600 -0.110 0.000 0.977 66 S CA -0.746 57.130 58.200 -0.540 0.000 0.918 66 S CB -0.642 62.084 63.200 -0.789 0.000 0.806 66 S HN 0.556 nan 8.310 nan 0.000 0.496 67 R N 1.156 121.596 120.500 -0.100 0.000 2.698 67 R HA 0.353 4.688 4.340 -0.008 0.000 0.266 67 R C -0.713 175.507 176.300 -0.133 0.000 1.026 67 R CA -0.504 55.529 56.100 -0.111 0.000 1.102 67 R CB 0.058 30.341 30.300 -0.029 0.000 0.978 67 R HN 0.038 nan 8.270 nan 0.000 0.436 68 V N 3.698 123.416 119.914 -0.327 0.000 2.530 68 V HA 0.191 4.306 4.120 -0.008 0.000 0.282 68 V C 0.586 176.575 176.094 -0.175 0.000 1.048 68 V CA -0.413 61.656 62.300 -0.385 0.000 0.997 68 V CB 0.760 32.248 31.823 -0.558 0.000 0.987 68 V HN 0.717 nan 8.190 nan 0.000 0.477 69 R N 5.028 125.502 120.500 -0.044 0.000 2.338 69 R HA 0.613 4.948 4.340 -0.008 0.000 0.317 69 R C -0.912 175.372 176.300 -0.026 0.000 0.968 69 R CA -0.651 55.441 56.100 -0.014 0.000 0.849 69 R CB 1.234 31.565 30.300 0.052 0.000 1.128 69 R HN 0.572 nan 8.270 nan 0.000 0.448 70 L N 2.716 123.915 121.223 -0.041 0.000 2.395 70 L HA 0.363 4.698 4.340 -0.008 0.000 0.269 70 L C 0.185 177.048 176.870 -0.011 0.000 1.133 70 L CA -0.595 54.219 54.840 -0.043 0.000 0.812 70 L CB 0.885 42.914 42.059 -0.051 0.000 1.125 70 L HN 0.317 nan 8.230 nan 0.000 0.452 77 E N 0.131 120.347 120.200 0.025 0.000 2.265 77 E HA 0.338 4.684 4.350 -0.008 0.000 0.272 77 E C 0.819 177.437 176.600 0.030 0.000 1.067 77 E CA 1.117 57.531 56.400 0.024 0.000 0.900 77 E CB -0.101 29.608 29.700 0.015 0.000 1.017 77 E HN 0.723 nan 8.360 nan 0.000 0.431 78 G N 3.250 112.074 108.800 0.039 0.000 2.148 78 G HA2 -0.387 3.568 3.960 -0.008 0.000 0.254 78 G HA3 -0.387 3.568 3.960 -0.008 0.000 0.254 78 G C 0.884 175.841 174.900 0.094 0.000 0.981 78 G CA 0.470 45.605 45.100 0.058 0.000 0.670 78 G HN 0.744 nan 8.290 nan 0.000 0.528 79 A N 0.678 123.540 122.820 0.071 0.000 2.121 79 A HA 0.175 4.490 4.320 -0.008 0.000 0.218 79 A C 2.009 179.632 177.584 0.066 0.000 1.154 79 A CA 2.152 54.227 52.037 0.063 0.000 0.679 79 A CB -0.254 18.773 19.000 0.044 0.000 0.795 79 A HN 0.875 nan 8.150 nan 0.000 0.458 80 D N -2.478 117.972 120.400 0.083 0.000 2.349 80 D HA -0.027 4.608 4.640 -0.008 0.000 0.215 80 D C 0.407 176.754 176.300 0.078 0.000 1.016 80 D CA -0.214 53.827 54.000 0.067 0.000 0.870 80 D CB -0.492 40.351 40.800 0.071 0.000 0.917 80 D HN 0.411 nan 8.370 nan 0.000 0.524 81 Y N 0.857 121.154 120.300 -0.004 0.000 2.309 81 Y HA 0.465 5.011 4.550 -0.008 0.000 0.327 81 Y C -0.339 175.542 175.900 -0.032 0.000 1.172 81 Y CA -0.511 57.581 58.100 -0.013 0.000 1.280 81 Y CB 0.539 38.999 38.460 0.000 0.000 1.234 81 Y HN -0.018 nan 8.280 nan 0.000 0.512 82 I N 5.590 125.517 120.570 -1.073 0.000 2.753 82 I HA 0.170 4.335 4.170 -0.008 0.000 0.291 82 I C -1.489 174.020 176.117 -1.014 0.000 1.425 82 I CA -0.728 60.094 61.300 -0.796 0.000 1.039 82 I CB 1.471 39.236 38.000 -0.391 0.000 1.349 82 I HN 0.643 nan 8.210 nan 0.000 0.430 83 N N 6.271 124.584 118.700 -0.644 0.000 2.671 83 N HA 0.492 5.227 4.740 -0.008 0.000 0.274 83 N C -1.099 174.248 175.510 -0.271 0.000 1.188 83 N CA 0.424 53.257 53.050 -0.361 0.000 1.065 83 N CB 0.220 38.639 38.487 -0.113 0.000 1.415 83 N HN 0.668 nan 8.380 nan 0.000 0.511 84 A N 2.915 125.552 122.820 -0.304 0.000 2.589 84 A HA 0.555 4.870 4.320 -0.008 0.000 0.296 84 A C -1.230 176.188 177.584 -0.277 0.000 1.062 84 A CA -0.911 50.971 52.037 -0.258 0.000 0.686 84 A CB 1.283 20.113 19.000 -0.283 0.000 1.282 84 A HN 0.541 nan 8.150 nan 0.000 0.404 85 N N 0.310 118.870 118.700 -0.232 0.000 2.235 85 N HA 0.427 5.162 4.740 -0.008 0.000 0.293 85 N C -1.734 173.692 175.510 -0.140 0.000 1.083 85 N CA -0.241 52.690 53.050 -0.198 0.000 0.801 85 N CB 1.514 39.938 38.487 -0.105 0.000 1.559 85 N HN 0.572 nan 8.380 nan 0.000 0.472 86 Y N 1.039 121.338 120.300 -0.002 0.000 2.425 86 Y HA 0.239 4.787 4.550 -0.005 0.000 0.331 86 Y C 0.634 176.568 175.900 0.056 0.000 1.157 86 Y CA 0.099 58.217 58.100 0.029 0.000 1.372 86 Y CB 0.596 39.073 38.460 0.029 0.000 1.253 86 Y HN 0.244 nan 8.280 nan 0.000 0.536 87 I N 5.013 125.703 120.570 0.201 0.000 2.545 87 I HA 0.336 4.501 4.170 -0.008 0.000 0.292 87 I C -2.623 173.516 176.117 0.036 0.000 1.040 87 I CA -3.036 58.307 61.300 0.072 0.000 1.068 87 I CB 1.822 39.899 38.000 0.128 0.000 1.251 87 I HN 0.318 nan 8.210 nan 0.000 0.424 88 P HA 0.304 nan 4.420 nan 0.000 0.272 88 P C 0.071 177.442 177.300 0.118 0.000 1.223 88 P CA 0.070 63.095 63.100 -0.125 0.000 0.784 88 P CB 0.925 32.459 31.700 -0.277 0.000 0.923 89 G N 0.026 108.889 108.800 0.104 0.000 3.211 89 G HA2 0.182 4.137 3.960 -0.008 0.000 0.262 89 G HA3 0.182 4.137 3.960 -0.008 0.000 0.262 89 G C -0.502 174.489 174.900 0.153 0.000 1.352 89 G CA -0.281 44.962 45.100 0.238 0.000 1.004 89 G HN 0.389 nan 8.290 nan 0.000 0.559 90 Y N 0.111 120.448 120.300 0.060 0.000 2.373 90 Y HA 0.017 4.565 4.550 -0.003 0.000 0.293 90 Y C 2.273 178.177 175.900 0.007 0.000 1.129 90 Y CA 1.970 60.095 58.100 0.041 0.000 1.226 90 Y CB 0.370 38.857 38.460 0.045 0.000 1.000 90 Y HN 0.372 nan 8.280 nan 0.000 0.549 91 N N -0.954 117.758 118.700 0.020 0.000 2.414 91 N HA 0.070 4.806 4.740 -0.008 0.000 0.177 91 N C -0.046 175.413 175.510 -0.085 0.000 1.062 91 N CA 0.929 53.946 53.050 -0.055 0.000 0.890 91 N CB 0.436 38.918 38.487 -0.009 0.000 1.070 91 N HN 0.241 nan 8.380 nan 0.000 0.454 92 S N -0.321 115.326 115.700 -0.089 0.000 2.579 92 S HA 0.403 4.868 4.470 -0.008 0.000 0.272 92 S C -2.519 172.031 174.600 -0.083 0.000 1.141 92 S CA -0.999 57.149 58.200 -0.087 0.000 0.843 92 S CB 2.786 65.930 63.200 -0.093 0.000 1.122 92 S HN -0.226 nan 8.310 nan 0.000 0.468 93 P HA -0.023 nan 4.420 nan 0.000 0.226 93 P C 0.147 177.393 177.300 -0.090 0.000 1.153 93 P CA 1.074 64.128 63.100 -0.077 0.000 0.777 93 P CB 0.041 31.713 31.700 -0.047 0.000 0.794 94 Q N -0.699 119.051 119.800 -0.084 0.000 2.215 94 Q HA 0.137 4.472 4.340 -0.008 0.000 0.337 94 Q C 1.125 177.114 176.000 -0.019 0.000 0.887 94 Q CA -0.144 55.634 55.803 -0.042 0.000 1.134 94 Q CB 0.595 29.222 28.738 -0.185 0.000 1.303 94 Q HN 0.200 nan 8.270 nan 0.000 0.421 95 E N -0.012 120.124 120.200 -0.107 0.000 2.153 95 E HA -0.133 4.212 4.350 -0.008 0.000 0.194 95 E C -0.470 175.903 176.600 -0.379 0.000 0.988 95 E CA 1.236 57.450 56.400 -0.311 0.000 0.811 95 E CB 0.410 29.790 29.700 -0.533 0.000 0.746 95 E HN 0.255 nan 8.360 nan 0.000 0.466 96 Y N -1.219 119.118 120.300 0.062 0.000 2.633 96 Y HA 0.521 5.068 4.550 -0.005 0.000 0.339 96 Y C -0.271 175.668 175.900 0.064 0.000 1.045 96 Y CA -1.056 57.081 58.100 0.061 0.000 1.098 96 Y CB 1.423 39.920 38.460 0.061 0.000 1.296 96 Y HN -0.217 nan 8.280 nan 0.000 0.494 97 I N 1.793 122.482 120.570 0.199 0.000 2.468 97 I HA 0.513 4.678 4.170 -0.008 0.000 0.284 97 I C -0.882 175.246 176.117 0.019 0.000 1.038 97 I CA -0.832 60.479 61.300 0.017 0.000 1.083 97 I CB 1.445 39.383 38.000 -0.103 0.000 1.223 97 I HN 0.722 nan 8.210 nan 0.000 0.443 98 A N 4.607 127.423 122.820 -0.007 0.000 2.276 98 A HA 0.739 5.055 4.320 -0.008 0.000 0.300 98 A C -0.174 177.379 177.584 -0.052 0.000 1.235 98 A CA -0.167 51.861 52.037 -0.016 0.000 0.867 98 A CB 1.005 19.995 19.000 -0.016 0.000 1.137 98 A HN 0.618 nan 8.150 nan 0.000 0.527 99 T N 1.083 115.624 114.554 -0.022 0.000 2.864 99 T HA 0.512 4.857 4.350 -0.008 0.000 0.299 99 T C -0.368 174.322 174.700 -0.017 0.000 1.166 99 T CA -0.560 61.511 62.100 -0.050 0.000 1.007 99 T CB 1.199 70.030 68.868 -0.061 0.000 1.219 99 T HN 0.872 nan 8.240 nan 0.000 0.506 100 Q N 1.101 120.863 119.800 -0.064 0.000 2.318 100 Q HA 0.610 4.945 4.340 -0.008 0.000 0.222 100 Q C 0.517 176.413 176.000 -0.174 0.000 1.003 100 Q CA -0.909 54.866 55.803 -0.047 0.000 0.936 100 Q CB 0.292 29.010 28.738 -0.033 0.000 1.204 100 Q HN 0.740 nan 8.270 nan 0.000 0.524 101 G N 1.701 110.433 108.800 -0.113 0.000 2.365 101 G HA2 0.311 4.266 3.960 -0.008 0.000 0.249 101 G HA3 0.311 4.266 3.960 -0.008 0.000 0.249 101 G C -2.374 172.307 174.900 -0.364 0.000 1.288 101 G CA -0.992 43.948 45.100 -0.267 0.000 0.887 101 G HN 0.462 nan 8.290 nan 0.000 0.524 102 P HA 0.059 nan 4.420 nan 0.000 0.266 102 P C 0.064 177.227 177.300 -0.228 0.000 1.193 102 P CA 0.054 62.859 63.100 -0.491 0.000 0.770 102 P CB 0.679 31.880 31.700 -0.833 0.000 0.836 103 L N 5.343 126.475 121.223 -0.151 0.000 2.387 103 L HA 0.312 4.647 4.340 -0.008 0.000 0.266 103 L C -1.263 175.585 176.870 -0.037 0.000 1.059 103 L CA -2.044 52.747 54.840 -0.081 0.000 0.801 103 L CB 1.052 43.069 42.059 -0.069 0.000 1.223 103 L HN 0.288 nan 8.230 nan 0.000 0.456 104 P HA -0.167 nan 4.420 nan 0.000 0.216 104 P C 0.692 178.020 177.300 0.046 0.000 1.150 104 P CA 1.113 64.237 63.100 0.040 0.000 0.837 104 P CB 0.220 31.943 31.700 0.037 0.000 0.786 105 E N -1.352 118.861 120.200 0.023 0.000 2.511 105 E HA -0.026 4.319 4.350 -0.008 0.000 0.196 105 E C 1.225 177.843 176.600 0.031 0.000 1.066 105 E CA 1.195 57.613 56.400 0.030 0.000 0.871 105 E CB -0.577 29.134 29.700 0.018 0.000 0.863 105 E HN 0.408 nan 8.360 nan 0.000 0.520 106 T N -2.899 111.661 114.554 0.010 0.000 3.111 106 T HA 0.124 4.469 4.350 -0.008 0.000 0.284 106 T C 1.518 176.212 174.700 -0.009 0.000 0.983 106 T CA -0.405 61.693 62.100 -0.002 0.000 0.900 106 T CB 0.091 68.935 68.868 -0.040 0.000 1.132 106 T HN 0.145 nan 8.240 nan 0.000 0.531 107 R N 1.659 122.172 120.500 0.021 0.000 2.120 107 R HA 0.008 4.343 4.340 -0.008 0.000 0.234 107 R C 1.518 177.922 176.300 0.173 0.000 1.123 107 R CA 1.432 57.548 56.100 0.027 0.000 0.975 107 R CB -0.658 29.726 30.300 0.139 0.000 0.866 107 R HN 0.199 nan 8.270 nan 0.000 0.446 108 N N 1.151 119.985 118.700 0.223 0.000 2.216 108 N HA -0.115 4.620 4.740 -0.008 0.000 0.183 108 N C 1.022 176.626 175.510 0.156 0.000 1.017 108 N CA 1.424 54.638 53.050 0.273 0.000 0.861 108 N CB -0.324 38.292 38.487 0.215 0.000 0.986 108 N HN 0.309 nan 8.380 nan 0.000 0.428 109 D N 0.302 120.744 120.400 0.071 0.000 2.144 109 D HA -0.127 4.508 4.640 -0.008 0.000 0.199 109 D C 1.710 177.970 176.300 -0.067 0.000 0.984 109 D CA 0.449 54.447 54.000 -0.003 0.000 0.834 109 D CB -0.387 40.398 40.800 -0.025 0.000 0.955 109 D HN 0.197 nan 8.370 nan 0.000 0.465 110 F N 0.056 119.855 119.950 -0.253 0.000 2.095 110 F HA -0.184 4.338 4.527 -0.007 0.000 0.298 110 F C 2.014 177.564 175.800 -0.416 0.000 1.104 110 F CA 1.521 59.253 58.000 -0.448 0.000 1.232 110 F CB -0.523 38.031 39.000 -0.743 0.000 0.987 110 F HN -0.041 nan 8.300 nan 0.000 0.475 111 W N 0.953 122.168 121.300 -0.142 0.000 2.402 111 W HA -0.108 4.547 4.660 -0.009 0.000 0.286 111 W C 2.605 178.991 176.519 -0.221 0.000 1.221 111 W CA 1.188 58.410 57.345 -0.204 0.000 1.257 111 W CB -0.342 29.056 29.460 -0.103 0.000 1.120 111 W HN -0.047 nan 8.180 nan 0.000 0.551 112 K N 0.622 121.030 120.400 0.013 0.000 2.097 112 K HA -0.213 4.102 4.320 -0.008 0.000 0.205 112 K C 2.059 178.574 176.600 -0.142 0.000 1.050 112 K CA 1.533 57.780 56.287 -0.066 0.000 0.938 112 K CB -0.389 32.068 32.500 -0.072 0.000 0.718 112 K HN 0.160 nan 8.250 nan 0.000 0.442 113 M N 0.685 120.139 119.600 -0.242 0.000 2.086 113 M HA -0.161 4.314 4.480 -0.008 0.000 0.261 113 M C 1.775 177.900 176.300 -0.291 0.000 1.067 113 M CA 1.445 56.570 55.300 -0.291 0.000 1.116 113 M CB 0.042 32.396 32.600 -0.410 0.000 1.348 113 M HN -0.002 nan 8.290 nan 0.000 0.407 114 V N 0.999 120.669 119.914 -0.406 0.000 2.282 114 V HA -0.289 3.826 4.120 -0.008 0.000 0.249 114 V C 2.386 178.434 176.094 -0.078 0.000 1.057 114 V CA 1.940 64.075 62.300 -0.275 0.000 1.032 114 V CB -1.027 30.655 31.823 -0.235 0.000 0.645 114 V HN 0.597 nan 8.190 nan 0.000 0.447 115 L N -0.063 121.142 121.223 -0.031 0.000 2.005 115 L HA -0.159 4.176 4.340 -0.008 0.000 0.207 115 L C 2.523 179.386 176.870 -0.013 0.000 1.072 115 L CA 1.899 56.745 54.840 0.009 0.000 0.744 115 L CB -0.810 41.257 42.059 0.012 0.000 0.895 115 L HN 0.328 nan 8.230 nan 0.000 0.433 116 Q N -0.854 118.917 119.800 -0.048 0.000 2.061 116 Q HA -0.221 4.114 4.340 -0.008 0.000 0.204 116 Q C 1.962 177.955 176.000 -0.011 0.000 0.984 116 Q CA 1.627 57.410 55.803 -0.032 0.000 0.846 116 Q CB -0.289 28.418 28.738 -0.051 0.000 0.902 116 Q HN 0.571 nan 8.270 nan 0.000 0.421 117 Q N 0.461 120.244 119.800 -0.028 0.000 2.482 117 Q HA -0.002 4.334 4.340 -0.008 0.000 0.209 117 Q C -0.064 175.942 176.000 0.010 0.000 0.961 117 Q CA 0.405 56.211 55.803 0.004 0.000 0.945 117 Q CB 0.233 28.963 28.738 -0.013 0.000 1.012 117 Q HN 0.332 nan 8.270 nan 0.000 0.515 118 K N 0.453 120.856 120.400 0.005 0.000 3.071 118 K HA -0.103 4.212 4.320 -0.008 0.000 0.265 118 K C -0.712 175.901 176.600 0.022 0.000 1.060 118 K CA 0.305 56.605 56.287 0.022 0.000 0.767 118 K CB -1.883 30.633 32.500 0.026 0.000 1.241 118 K HN 0.054 nan 8.250 nan 0.000 0.486 119 S N 1.226 116.930 115.700 0.007 0.000 2.505 119 S HA 0.092 4.557 4.470 -0.008 0.000 0.276 119 S C 1.003 175.635 174.600 0.054 0.000 1.274 119 S CA -0.368 57.840 58.200 0.013 0.000 1.053 119 S CB 1.122 64.305 63.200 -0.029 0.000 0.919 119 S HN 0.231 nan 8.310 nan 0.000 0.490 120 Q N 1.824 121.661 119.800 0.062 0.000 2.219 120 Q HA 0.380 4.715 4.340 -0.008 0.000 0.209 120 Q C -0.525 175.535 176.000 0.100 0.000 0.854 120 Q CA 0.319 56.174 55.803 0.086 0.000 0.960 120 Q CB 0.391 29.167 28.738 0.063 0.000 1.116 120 Q HN 0.594 nan 8.270 nan 0.000 0.500 121 I N 1.201 121.832 120.570 0.101 0.000 2.610 121 I HA 0.396 4.561 4.170 -0.008 0.000 0.289 121 I C -1.120 175.063 176.117 0.109 0.000 1.163 121 I CA -0.670 60.712 61.300 0.135 0.000 1.044 121 I CB 2.165 40.260 38.000 0.158 0.000 1.251 121 I HN -0.037 nan 8.210 nan 0.000 0.424 122 I N 6.479 127.104 120.570 0.092 0.000 2.465 122 I HA 0.477 4.642 4.170 -0.008 0.000 0.291 122 I C -0.764 175.283 176.117 -0.116 0.000 1.014 122 I CA -0.996 60.318 61.300 0.024 0.000 1.093 122 I CB 2.346 40.403 38.000 0.096 0.000 1.267 122 I HN 0.116 nan 8.210 nan 0.000 0.431 123 V N 6.727 126.540 119.914 -0.167 0.000 2.378 123 V HA 0.394 4.509 4.120 -0.008 0.000 0.288 123 V C -0.175 175.654 176.094 -0.442 0.000 1.016 123 V CA -0.465 61.671 62.300 -0.274 0.000 0.840 123 V CB 1.651 33.167 31.823 -0.511 0.000 0.994 123 V HN 0.702 nan 8.190 nan 0.000 0.431 124 M N 5.633 124.967 119.600 -0.442 0.000 2.149 124 M HA 0.510 4.985 4.480 -0.008 0.000 0.342 124 M C -0.350 175.798 176.300 -0.252 0.000 1.068 124 M CA -0.437 54.517 55.300 -0.577 0.000 0.991 124 M CB 1.160 33.571 32.600 -0.315 0.000 1.596 124 M HN 0.588 nan 8.290 nan 0.000 0.439 125 L N 4.339 125.395 121.223 -0.278 0.000 2.818 125 L HA 0.279 4.614 4.340 -0.008 0.000 0.243 125 L C 0.189 176.998 176.870 -0.102 0.000 1.185 125 L CA -0.233 54.514 54.840 -0.155 0.000 0.988 125 L CB -0.406 41.439 42.059 -0.355 0.000 1.292 125 L HN 0.771 nan 8.230 nan 0.000 0.519 126 T N -4.557 109.977 114.554 -0.034 0.000 2.841 126 T HA 0.530 4.875 4.350 -0.008 0.000 0.296 126 T C -0.576 174.188 174.700 0.107 0.000 1.166 126 T CA -0.750 61.370 62.100 0.034 0.000 1.007 126 T CB 2.508 71.393 68.868 0.029 0.000 1.253 126 T HN -0.031 nan 8.240 nan 0.000 0.511 138 H N 1.968 120.847 119.070 -0.318 0.000 3.195 138 H HA 0.089 4.640 4.556 -0.008 0.000 0.241 138 H C 1.031 175.867 175.328 -0.820 0.000 1.823 138 H CA 0.007 55.483 56.048 -0.954 0.000 1.466 138 H CB -0.715 28.520 29.762 -0.879 0.000 1.819 138 H HN 0.200 nan 8.280 nan 0.000 0.575 139 Y N 0.562 120.605 120.300 -0.428 0.000 2.639 139 Y HA 0.025 4.571 4.550 -0.008 0.000 0.297 139 Y C -0.028 175.905 175.900 0.055 0.000 1.151 139 Y CA -0.882 57.136 58.100 -0.137 0.000 1.335 139 Y CB -0.896 37.402 38.460 -0.269 0.000 0.994 139 Y HN 0.400 nan 8.280 nan 0.000 0.548 140 W N 0.403 121.423 121.300 -0.465 0.000 2.578 140 W HA 0.746 5.401 4.660 -0.007 0.000 0.364 140 W C -2.925 173.524 176.519 -0.117 0.000 1.144 140 W CA -3.431 53.755 57.345 -0.266 0.000 1.242 140 W CB -0.149 28.985 29.460 -0.544 0.000 1.382 140 W HN -0.382 nan 8.180 nan 0.000 0.625 141 P HA -0.013 nan 4.420 nan 0.000 0.266 141 P C -0.007 177.358 177.300 0.108 0.000 1.195 141 P CA 0.329 63.533 63.100 0.173 0.000 0.768 141 P CB 0.392 32.244 31.700 0.252 0.000 0.838 142 F N -0.490 119.539 119.950 0.132 0.000 2.317 142 F HA 0.016 4.539 4.527 -0.007 0.000 0.293 142 F C 1.791 177.644 175.800 0.087 0.000 1.085 142 F CA 0.857 58.880 58.000 0.038 0.000 1.390 142 F CB -0.465 38.449 39.000 -0.142 0.000 1.077 142 F HN 0.253 nan 8.300 nan 0.000 0.517 143 T N -2.386 112.329 114.554 0.269 0.000 2.804 143 T HA 0.234 4.579 4.350 -0.008 0.000 0.272 143 T C 0.901 175.690 174.700 0.148 0.000 0.986 143 T CA -0.377 61.825 62.100 0.169 0.000 0.999 143 T CB 1.322 70.257 68.868 0.113 0.000 1.307 143 T HN 0.309 nan 8.240 nan 0.000 0.586 144 E N -0.417 119.844 120.200 0.101 0.000 2.418 144 E HA 0.018 4.363 4.350 -0.008 0.000 0.197 144 E C 0.321 176.962 176.600 0.068 0.000 1.026 144 E CA 0.107 56.556 56.400 0.081 0.000 0.862 144 E CB -0.051 29.681 29.700 0.052 0.000 0.799 144 E HN 0.546 nan 8.360 nan 0.000 0.518 145 E N 2.607 122.847 120.200 0.066 0.000 2.417 145 E HA 0.076 4.421 4.350 -0.008 0.000 0.261 145 E C -2.316 174.308 176.600 0.039 0.000 1.000 145 E CA -2.289 54.136 56.400 0.042 0.000 0.919 145 E CB 0.620 30.341 29.700 0.035 0.000 0.955 145 E HN 0.039 nan 8.360 nan 0.000 0.455 146 P HA 0.089 nan 4.420 nan 0.000 0.271 146 P C -0.783 176.490 177.300 -0.045 0.000 1.220 146 P CA 0.029 63.127 63.100 -0.002 0.000 0.768 146 P CB 0.500 32.194 31.700 -0.010 0.000 0.848 147 I N 2.418 122.937 120.570 -0.085 0.000 2.441 147 I HA 0.463 4.628 4.170 -0.008 0.000 0.295 147 I C 0.374 176.273 176.117 -0.364 0.000 0.994 147 I CA -1.192 59.958 61.300 -0.251 0.000 1.144 147 I CB 1.465 39.246 38.000 -0.365 0.000 1.314 147 I HN 0.283 nan 8.210 nan 0.000 0.445 148 A N 6.756 129.359 122.820 -0.362 0.000 2.260 148 A HA 0.545 4.860 4.320 -0.008 0.000 0.312 148 A C -1.261 176.118 177.584 -0.343 0.000 1.321 148 A CA -0.311 51.581 52.037 -0.242 0.000 0.928 148 A CB -0.167 18.768 19.000 -0.108 0.000 1.158 148 A HN 0.537 nan 8.150 nan 0.000 0.542 149 Y N 2.935 123.210 120.300 -0.042 0.000 2.700 149 Y HA 0.467 5.012 4.550 -0.008 0.000 0.333 149 Y C 1.374 177.310 175.900 0.060 0.000 1.036 149 Y CA 0.746 58.868 58.100 0.038 0.000 1.287 149 Y CB 0.638 39.148 38.460 0.083 0.000 1.132 149 Y HN 1.278 nan 8.280 nan 0.000 0.510 150 G N 2.254 111.134 108.800 0.134 0.000 2.527 150 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.268 150 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.268 150 G C 0.399 175.361 174.900 0.102 0.000 1.175 150 G CA 0.435 45.602 45.100 0.110 0.000 0.962 150 G HN 0.503 nan 8.290 nan 0.000 0.560 151 D N 0.875 121.348 120.400 0.121 0.000 2.349 151 D HA 0.251 4.887 4.640 -0.008 0.000 0.224 151 D C 1.015 177.467 176.300 0.254 0.000 1.029 151 D CA 0.504 54.621 54.000 0.196 0.000 0.879 151 D CB 0.068 41.043 40.800 0.292 0.000 0.906 151 D HN 0.486 nan 8.370 nan 0.000 0.528 152 I N 0.575 121.241 120.570 0.161 0.000 2.354 152 I HA 0.177 4.342 4.170 -0.008 0.000 0.292 152 I C 0.050 176.217 176.117 0.083 0.000 0.989 152 I CA -0.421 60.966 61.300 0.145 0.000 1.188 152 I CB 1.832 39.891 38.000 0.099 0.000 1.342 152 I HN -0.321 nan 8.210 nan 0.000 0.457 153 T N 5.865 120.449 114.554 0.050 0.000 2.799 153 T HA 0.501 4.846 4.350 -0.008 0.000 0.286 153 T C -0.181 174.478 174.700 -0.067 0.000 0.973 153 T CA -0.417 61.676 62.100 -0.012 0.000 1.035 153 T CB 1.576 70.440 68.868 -0.007 0.000 0.932 153 T HN 0.214 nan 8.240 nan 0.000 0.469 154 V N 4.110 123.960 119.914 -0.107 0.000 2.588 154 V HA 0.546 4.661 4.120 -0.008 0.000 0.304 154 V C -0.327 175.727 176.094 -0.067 0.000 1.042 154 V CA -0.949 61.219 62.300 -0.220 0.000 0.877 154 V CB 1.765 33.185 31.823 -0.673 0.000 0.996 154 V HN 0.991 nan 8.190 nan 0.000 0.425 155 E N 4.633 124.838 120.200 0.008 0.000 2.275 155 E HA 0.598 4.943 4.350 -0.008 0.000 0.270 155 E C -0.867 175.859 176.600 0.211 0.000 0.882 155 E CA -0.900 55.554 56.400 0.089 0.000 0.758 155 E CB 2.332 32.054 29.700 0.037 0.000 1.195 155 E HN 0.639 nan 8.360 nan 0.000 0.419 156 M N 5.155 124.931 119.600 0.293 0.000 2.184 156 M HA 0.123 4.598 4.480 -0.008 0.000 0.351 156 M C -0.227 176.079 176.300 0.010 0.000 1.395 156 M CA -0.293 55.152 55.300 0.241 0.000 1.117 156 M CB 0.519 33.292 32.600 0.287 0.000 1.708 156 M HN 0.733 nan 8.290 nan 0.000 0.468 157 I N 2.054 122.534 120.570 -0.150 0.000 2.628 157 I HA 0.086 4.251 4.170 -0.008 0.000 0.255 157 I C 0.886 176.944 176.117 -0.098 0.000 1.119 157 I CA 0.803 61.997 61.300 -0.176 0.000 1.448 157 I CB -0.901 36.840 38.000 -0.431 0.000 1.133 157 I HN 0.766 nan 8.210 nan 0.000 0.438 158 S N -0.041 115.594 115.700 -0.108 0.000 2.596 158 S HA 0.621 5.086 4.470 -0.008 0.000 0.270 158 S C -0.854 173.694 174.600 -0.086 0.000 1.155 158 S CA -0.784 57.390 58.200 -0.044 0.000 0.827 158 S CB 3.181 66.393 63.200 0.020 0.000 1.130 158 S HN 0.214 nan 8.310 nan 0.000 0.467 159 E N 0.067 120.243 120.200 -0.040 0.000 2.291 159 E HA 0.406 4.751 4.350 -0.008 0.000 0.276 159 E C -1.723 174.882 176.600 0.008 0.000 0.896 159 E CA -0.257 56.118 56.400 -0.041 0.000 0.774 159 E CB 1.888 31.581 29.700 -0.013 0.000 1.227 159 E HN 0.725 nan 8.360 nan 0.000 0.413 160 E N 3.572 123.787 120.200 0.024 0.000 2.222 160 E HA 0.291 4.636 4.350 -0.008 0.000 0.267 160 E C -1.415 175.242 176.600 0.094 0.000 0.884 160 E CA -0.571 55.869 56.400 0.066 0.000 0.764 160 E CB 1.759 31.516 29.700 0.094 0.000 1.169 160 E HN 0.466 nan 8.360 nan 0.000 0.413 161 E N 3.216 123.459 120.200 0.072 0.000 2.218 161 E HA 0.173 4.518 4.350 -0.008 0.000 0.263 161 E C -0.901 175.694 176.600 -0.007 0.000 0.879 161 E CA -0.666 55.767 56.400 0.055 0.000 0.762 161 E CB 1.122 30.846 29.700 0.040 0.000 1.166 161 E HN 0.373 nan 8.360 nan 0.000 0.415 162 Q N 1.970 121.718 119.800 -0.086 0.000 2.427 162 Q HA 0.217 4.552 4.340 -0.008 0.000 0.232 162 Q C 0.279 176.095 176.000 -0.307 0.000 1.018 162 Q CA -0.484 55.154 55.803 -0.276 0.000 0.965 162 Q CB 0.570 28.912 28.738 -0.659 0.000 1.232 162 Q HN 0.602 nan 8.270 nan 0.000 0.510 163 D N 0.302 120.475 120.400 -0.378 0.000 2.097 163 D HA -0.119 4.516 4.640 -0.008 0.000 0.197 163 D C 0.383 176.494 176.300 -0.315 0.000 0.984 163 D CA 1.357 55.186 54.000 -0.285 0.000 0.826 163 D CB 0.295 40.948 40.800 -0.245 0.000 0.973 163 D HN 0.411 nan 8.370 nan 0.000 0.460 164 D N -1.073 119.036 120.400 -0.485 0.000 2.379 164 D HA 0.104 4.740 4.640 -0.008 0.000 0.208 164 D C 0.448 176.581 176.300 -0.278 0.000 1.065 164 D CA 0.046 53.806 54.000 -0.400 0.000 0.848 164 D CB 0.603 41.254 40.800 -0.248 0.000 0.949 164 D HN 0.344 nan 8.370 nan 0.000 0.509 165 W N 0.307 121.557 121.300 -0.084 0.000 2.988 165 W HA 0.738 5.394 4.660 -0.006 0.000 0.355 165 W C -1.838 174.736 176.519 0.093 0.000 1.233 165 W CA -1.622 55.721 57.345 -0.003 0.000 1.176 165 W CB 0.805 30.386 29.460 0.201 0.000 1.477 165 W HN -0.163 nan 8.180 nan 0.000 0.582 166 A N 0.708 123.823 122.820 0.491 0.000 2.486 166 A HA 0.787 5.102 4.320 -0.008 0.000 0.300 166 A C -1.653 176.122 177.584 0.318 0.000 1.048 166 A CA -0.758 51.474 52.037 0.325 0.000 0.696 166 A CB 0.910 20.014 19.000 0.172 0.000 1.278 166 A HN 0.941 nan 8.150 nan 0.000 0.405 167 C N 1.556 120.978 119.300 0.204 0.000 2.345 167 C HA 0.790 5.245 4.460 -0.008 0.000 0.323 167 C C 0.298 175.195 174.990 -0.154 0.000 1.276 167 C CA -0.706 58.299 59.018 -0.021 0.000 1.543 167 C CB 0.576 28.335 27.740 0.032 0.000 2.211 167 C HN 0.884 nan 8.230 nan 0.000 0.493 168 R N 0.996 121.302 120.500 -0.323 0.000 2.670 168 R HA 0.461 4.796 4.340 -0.008 0.000 0.289 168 R C -0.707 175.266 176.300 -0.545 0.000 0.965 168 R CA -0.513 55.289 56.100 -0.497 0.000 0.899 168 R CB 1.678 31.483 30.300 -0.825 0.000 1.173 168 R HN 0.876 nan 8.270 nan 0.000 0.456 169 H N 3.376 122.102 119.070 -0.573 0.000 2.504 169 H HA 0.335 4.887 4.556 -0.008 0.000 0.322 169 H C -1.133 173.944 175.328 -0.419 0.000 1.055 169 H CA -0.637 55.184 56.048 -0.379 0.000 1.231 169 H CB 0.615 30.265 29.762 -0.186 0.000 1.417 169 H HN 0.311 nan 8.280 nan 0.000 0.472 170 F N 3.184 123.232 119.950 0.164 0.000 2.492 170 F HA 0.345 4.866 4.527 -0.009 0.000 0.327 170 F C 0.195 175.974 175.800 -0.036 0.000 1.079 170 F CA -0.976 57.027 58.000 0.005 0.000 0.967 170 F CB 1.596 40.662 39.000 0.110 0.000 1.169 170 F HN 0.484 nan 8.300 nan 0.000 0.472 171 R N 2.625 123.192 120.500 0.111 0.000 2.288 171 R HA 0.666 5.001 4.340 -0.008 0.000 0.326 171 R C -1.814 174.517 176.300 0.052 0.000 0.959 171 R CA -0.372 55.756 56.100 0.047 0.000 0.834 171 R CB 0.235 30.514 30.300 -0.036 0.000 1.157 171 R HN 0.523 nan 8.270 nan 0.000 0.470 172 I N 4.802 125.414 120.570 0.070 0.000 2.441 172 I HA 0.440 4.605 4.170 -0.008 0.000 0.295 172 I C -0.355 175.799 176.117 0.061 0.000 0.994 172 I CA -0.401 60.916 61.300 0.028 0.000 1.144 172 I CB 1.667 39.701 38.000 0.057 0.000 1.314 172 I HN 0.726 nan 8.210 nan 0.000 0.445 173 N N 5.031 123.767 118.700 0.059 0.000 2.357 173 N HA 0.475 5.210 4.740 -0.008 0.000 0.284 173 N C -1.844 173.768 175.510 0.170 0.000 1.236 173 N CA -0.590 52.516 53.050 0.093 0.000 0.774 173 N CB 2.699 41.217 38.487 0.051 0.000 1.534 173 N HN 0.472 nan 8.380 nan 0.000 0.478 174 Y N 0.731 121.041 120.300 0.017 0.000 2.390 174 Y HA 0.495 5.040 4.550 -0.009 0.000 0.324 174 Y C 0.346 176.257 175.900 0.018 0.000 1.151 174 Y CA 0.568 58.679 58.100 0.020 0.000 1.053 174 Y CB 0.805 39.282 38.460 0.029 0.000 1.277 174 Y HN 1.172 nan 8.280 nan 0.000 0.432 175 A N 3.440 125.908 122.820 -0.587 0.000 5.318 175 A HA -0.349 3.966 4.320 -0.008 0.000 0.329 175 A C 1.101 178.574 177.584 -0.185 0.000 1.789 175 A CA 2.238 54.003 52.037 -0.455 0.000 0.711 175 A CB -1.708 16.920 19.000 -0.620 0.000 1.398 175 A HN 0.825 nan 8.150 nan 0.000 0.392 176 D N 0.736 121.061 120.400 -0.125 0.000 2.354 176 D HA 0.147 4.782 4.640 -0.008 0.000 0.209 176 D C 0.775 177.074 176.300 -0.002 0.000 1.015 176 D CA 0.685 54.656 54.000 -0.047 0.000 0.867 176 D CB 0.035 40.816 40.800 -0.033 0.000 0.933 176 D HN 0.667 nan 8.370 nan 0.000 0.520 177 E N 0.895 121.111 120.200 0.026 0.000 2.338 177 E HA 0.151 4.496 4.350 -0.008 0.000 0.272 177 E C -0.388 176.261 176.600 0.082 0.000 1.029 177 E CA -0.138 56.309 56.400 0.078 0.000 0.872 177 E CB 0.678 30.466 29.700 0.147 0.000 1.015 177 E HN -0.125 nan 8.360 nan 0.000 0.417 178 M N 4.300 123.943 119.600 0.072 0.000 2.393 178 M HA 0.277 4.753 4.480 -0.008 0.000 0.299 178 M C -1.924 174.426 176.300 0.083 0.000 1.103 178 M CA -0.526 54.817 55.300 0.072 0.000 0.910 178 M CB 1.800 34.433 32.600 0.055 0.000 1.659 178 M HN 0.712 nan 8.290 nan 0.000 0.445 179 Q N 2.904 122.762 119.800 0.097 0.000 2.289 179 Q HA 0.387 4.722 4.340 -0.008 0.000 0.270 179 Q C -1.745 174.344 176.000 0.150 0.000 1.038 179 Q CA -0.583 55.288 55.803 0.112 0.000 0.812 179 Q CB 2.173 30.977 28.738 0.110 0.000 1.300 179 Q HN 0.661 nan 8.270 nan 0.000 0.427 180 D N 2.427 122.928 120.400 0.169 0.000 2.210 180 D HA 0.378 5.013 4.640 -0.008 0.000 0.249 180 D C -0.858 175.583 176.300 0.234 0.000 1.078 180 D CA -0.054 54.103 54.000 0.261 0.000 0.875 180 D CB 1.909 42.874 40.800 0.275 0.000 1.175 180 D HN 0.215 nan 8.370 nan 0.000 0.440 181 V N 3.595 123.706 119.914 0.328 0.000 2.569 181 V HA 0.200 4.316 4.120 -0.008 0.000 0.301 181 V C -0.023 176.229 176.094 0.263 0.000 1.044 181 V CA -0.838 61.637 62.300 0.292 0.000 0.874 181 V CB 1.931 33.986 31.823 0.387 0.000 1.002 181 V HN 0.447 nan 8.190 nan 0.000 0.424 182 M N 4.489 124.138 119.600 0.081 0.000 2.216 182 M HA 0.413 4.888 4.480 -0.008 0.000 0.356 182 M C -0.309 175.895 176.300 -0.160 0.000 1.205 182 M CA 0.007 55.217 55.300 -0.151 0.000 1.122 182 M CB 0.490 32.930 32.600 -0.267 0.000 1.571 182 M HN 0.713 nan 8.290 nan 0.000 0.464 183 H N 4.049 122.858 119.070 -0.434 0.000 2.708 183 H HA 0.399 4.951 4.556 -0.008 0.000 0.320 183 H C -1.852 173.196 175.328 -0.466 0.000 0.991 183 H CA -0.456 55.423 56.048 -0.282 0.000 1.243 183 H CB 0.572 30.286 29.762 -0.080 0.000 1.446 183 H HN 0.435 nan 8.280 nan 0.000 0.502 184 F N 4.017 123.878 119.950 -0.149 0.000 2.361 184 F HA 0.166 4.688 4.527 -0.009 0.000 0.364 184 F C 0.570 176.402 175.800 0.053 0.000 1.117 184 F CA -0.815 57.212 58.000 0.046 0.000 1.071 184 F CB 0.848 39.872 39.000 0.039 0.000 1.188 184 F HN 0.466 nan 8.300 nan 0.000 0.464 185 N N 3.418 122.296 118.700 0.297 0.000 2.469 185 N HA 0.128 4.864 4.740 -0.008 0.000 0.253 185 N C -1.432 174.173 175.510 0.158 0.000 0.970 185 N CA -0.492 52.663 53.050 0.175 0.000 0.940 185 N CB 0.358 38.943 38.487 0.163 0.000 1.128 185 N HN 0.456 nan 8.380 nan 0.000 0.503 186 Y N 2.614 122.801 120.300 -0.188 0.000 2.335 186 Y HA 0.219 4.764 4.550 -0.008 0.000 0.331 186 Y C 1.477 177.351 175.900 -0.043 0.000 1.094 186 Y CA 0.286 58.165 58.100 -0.368 0.000 1.253 186 Y CB 1.013 39.005 38.460 -0.780 0.000 1.203 186 Y HN 0.647 nan 8.280 nan 0.000 0.508 187 T N 0.621 114.901 114.554 -0.456 0.000 2.975 187 T HA 0.288 4.634 4.350 -0.008 0.000 0.257 187 T C 1.019 175.552 174.700 -0.279 0.000 1.003 187 T CA 0.355 62.320 62.100 -0.226 0.000 0.932 187 T CB 0.070 68.869 68.868 -0.114 0.000 1.087 187 T HN 0.574 nan 8.240 nan 0.000 0.512 188 A N 0.779 123.190 122.820 -0.682 0.000 2.532 188 A HA 0.324 4.639 4.320 -0.008 0.000 0.273 188 A C 0.256 177.879 177.584 0.064 0.000 1.342 188 A CA -0.800 51.041 52.037 -0.326 0.000 0.929 188 A CB -0.795 18.000 19.000 -0.342 0.000 1.051 188 A HN 0.671 nan 8.150 nan 0.000 0.521 189 W N 3.161 124.530 121.300 0.115 0.000 2.368 189 W HA 0.234 4.889 4.660 -0.009 0.000 0.316 189 W C -2.408 174.150 176.519 0.066 0.000 1.375 189 W CA -2.010 55.485 57.345 0.250 0.000 1.261 189 W CB 0.750 30.351 29.460 0.235 0.000 1.298 189 W HN 0.220 nan 8.180 nan 0.000 0.539 190 P HA -0.008 nan 4.420 nan 0.000 0.267 190 P C -0.323 177.071 177.300 0.157 0.000 1.209 190 P CA 0.494 63.572 63.100 -0.036 0.000 0.763 190 P CB 1.375 32.937 31.700 -0.230 0.000 0.816 191 D N 0.402 120.906 120.400 0.173 0.000 2.277 191 D HA -0.018 4.617 4.640 -0.008 0.000 0.209 191 D C 0.533 177.023 176.300 0.317 0.000 0.970 191 D CA 0.998 55.179 54.000 0.302 0.000 0.874 191 D CB 0.185 41.209 40.800 0.374 0.000 0.982 191 D HN 0.552 nan 8.370 nan 0.000 0.504 192 H N -1.667 117.419 119.070 0.027 0.000 2.865 192 H HA 0.638 5.189 4.556 -0.008 0.000 0.372 192 H C 0.667 175.985 175.328 -0.016 0.000 1.173 192 H CA -0.879 55.172 56.048 0.006 0.000 1.147 192 H CB 0.649 30.416 29.762 0.008 0.000 1.805 192 H HN 0.086 nan 8.280 nan 0.000 0.553 193 G N -0.247 108.578 108.800 0.042 0.000 2.814 193 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.677 193 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.677 193 G C -0.889 173.969 174.900 -0.068 0.000 1.429 193 G CA -0.361 44.721 45.100 -0.030 0.000 0.868 193 G HN 0.612 nan 8.290 nan 0.000 0.553 194 V N 2.474 122.350 119.914 -0.063 0.000 2.530 194 V HA 0.383 4.498 4.120 -0.008 0.000 0.282 194 V C -1.230 174.804 176.094 -0.100 0.000 1.048 194 V CA -0.726 61.529 62.300 -0.075 0.000 0.997 194 V CB 1.241 33.042 31.823 -0.038 0.000 0.987 194 V HN 0.710 nan 8.190 nan 0.000 0.477 195 P HA 0.084 nan 4.420 nan 0.000 0.260 195 P C 0.299 177.584 177.300 -0.025 0.000 1.185 195 P CA 0.226 63.222 63.100 -0.174 0.000 0.763 195 P CB 0.070 31.535 31.700 -0.391 0.000 0.776 196 T N 0.047 114.580 114.554 -0.036 0.000 2.766 196 T HA 0.306 4.651 4.350 -0.008 0.000 0.295 196 T C 1.463 176.183 174.700 0.033 0.000 1.024 196 T CA -0.130 61.968 62.100 -0.003 0.000 1.018 196 T CB 0.668 69.524 68.868 -0.020 0.000 1.002 196 T HN 0.283 nan 8.240 nan 0.000 0.532 197 A N 1.264 124.101 122.820 0.029 0.000 2.019 197 A HA -0.098 4.217 4.320 -0.008 0.000 0.219 197 A C 2.294 179.897 177.584 0.033 0.000 1.164 197 A CA 1.356 53.413 52.037 0.034 0.000 0.644 197 A CB -0.960 18.052 19.000 0.020 0.000 0.805 197 A HN 0.818 nan 8.150 nan 0.000 0.449 198 N N 0.318 119.033 118.700 0.024 0.000 2.207 198 N HA -0.013 4.722 4.740 -0.008 0.000 0.182 198 N C 1.928 177.464 175.510 0.044 0.000 1.020 198 N CA 1.411 54.478 53.050 0.027 0.000 0.858 198 N CB -0.597 37.897 38.487 0.012 0.000 0.991 198 N HN 0.428 nan 8.380 nan 0.000 0.427 199 A N 1.161 123.997 122.820 0.028 0.000 1.883 199 A HA -0.059 4.256 4.320 -0.008 0.000 0.217 199 A C 2.359 179.988 177.584 0.075 0.000 1.186 199 A CA 2.175 54.221 52.037 0.015 0.000 0.624 199 A CB -1.035 17.915 19.000 -0.083 0.000 0.822 199 A HN 0.308 nan 8.150 nan 0.000 0.444 200 A N -0.697 122.208 122.820 0.141 0.000 1.883 200 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 200 A C 1.998 179.615 177.584 0.055 0.000 1.186 200 A CA 1.866 53.996 52.037 0.154 0.000 0.624 200 A CB -0.530 18.520 19.000 0.085 0.000 0.822 200 A HN 0.471 nan 8.150 nan 0.000 0.444 201 E N -0.216 120.016 120.200 0.053 0.000 2.058 201 E HA -0.167 4.178 4.350 -0.008 0.000 0.194 201 E C 2.425 179.090 176.600 0.108 0.000 0.997 201 E CA 1.398 57.829 56.400 0.051 0.000 0.801 201 E CB -0.641 29.086 29.700 0.045 0.000 0.746 201 E HN 0.559 nan 8.360 nan 0.000 0.450 202 S N 0.313 116.107 115.700 0.156 0.000 2.353 202 S HA -0.130 4.335 4.470 -0.008 0.000 0.222 202 S C 2.152 176.954 174.600 0.336 0.000 1.035 202 S CA 1.128 59.508 58.200 0.299 0.000 1.025 202 S CB -0.252 63.142 63.200 0.323 0.000 0.902 202 S HN 0.195 nan 8.310 nan 0.000 0.440 203 I N 1.207 121.853 120.570 0.126 0.000 2.226 203 I HA -0.171 3.994 4.170 -0.008 0.000 0.245 203 I C 2.195 178.329 176.117 0.029 0.000 1.100 203 I CA 1.065 62.317 61.300 -0.080 0.000 1.374 203 I CB -0.360 37.515 38.000 -0.209 0.000 1.057 203 I HN 0.314 nan 8.210 nan 0.000 0.413 204 L N 0.189 121.422 121.223 0.016 0.000 2.141 204 L HA -0.231 4.104 4.340 -0.008 0.000 0.209 204 L C 2.664 179.546 176.870 0.019 0.000 1.094 204 L CA 1.245 56.068 54.840 -0.027 0.000 0.763 204 L CB -0.496 41.530 42.059 -0.056 0.000 0.908 204 L HN 0.394 nan 8.230 nan 0.000 0.437 205 Q N -0.167 119.700 119.800 0.112 0.000 2.083 205 Q HA -0.233 4.102 4.340 -0.008 0.000 0.198 205 Q C 2.266 178.305 176.000 0.066 0.000 0.969 205 Q CA 1.501 57.398 55.803 0.157 0.000 0.838 205 Q CB -0.135 28.803 28.738 0.333 0.000 0.900 205 Q HN 0.399 nan 8.270 nan 0.000 0.436 206 F N 0.696 120.560 119.950 -0.143 0.000 2.102 206 F HA -0.204 4.319 4.527 -0.006 0.000 0.298 206 F C 1.900 177.498 175.800 -0.336 0.000 1.105 206 F CA 1.380 59.044 58.000 -0.559 0.000 1.239 206 F CB -0.544 38.272 39.000 -0.307 0.000 0.991 206 F HN -0.085 nan 8.300 nan 0.000 0.474 207 V N 0.724 120.505 119.914 -0.221 0.000 2.255 207 V HA -0.385 3.730 4.120 -0.008 0.000 0.247 207 V C 2.653 178.537 176.094 -0.349 0.000 1.051 207 V CA 2.450 64.542 62.300 -0.347 0.000 1.018 207 V CB -1.144 30.468 31.823 -0.351 0.000 0.641 207 V HN 0.542 nan 8.190 nan 0.000 0.445 208 H N -0.679 118.210 119.070 -0.302 0.000 2.353 208 H HA -0.229 4.322 4.556 -0.007 0.000 0.298 208 H C 2.346 177.493 175.328 -0.301 0.000 1.103 208 H CA 2.462 58.360 56.048 -0.251 0.000 1.293 208 H CB -0.123 29.541 29.762 -0.164 0.000 1.372 208 H HN 0.299 nan 8.280 nan 0.000 0.501 209 M N 0.756 120.179 119.600 -0.294 0.000 2.065 209 M HA -0.152 4.324 4.480 -0.008 0.000 0.259 209 M C 2.372 178.287 176.300 -0.642 0.000 1.069 209 M CA 1.298 56.346 55.300 -0.419 0.000 1.110 209 M CB -0.717 31.558 32.600 -0.543 0.000 1.328 209 M HN 0.198 nan 8.290 nan 0.000 0.405 210 V N 0.434 119.823 119.914 -0.875 0.000 2.407 210 V HA -0.250 3.865 4.120 -0.008 0.000 0.248 210 V C 2.480 178.283 176.094 -0.485 0.000 1.055 210 V CA 1.951 63.704 62.300 -0.911 0.000 1.049 210 V CB -1.002 30.338 31.823 -0.805 0.000 0.662 210 V HN 0.458 nan 8.190 nan 0.000 0.455 211 R N 0.308 120.568 120.500 -0.399 0.000 2.127 211 R HA -0.141 4.194 4.340 -0.008 0.000 0.238 211 R C 2.261 178.387 176.300 -0.291 0.000 1.134 211 R CA 1.385 57.305 56.100 -0.300 0.000 0.975 211 R CB -0.431 29.673 30.300 -0.328 0.000 0.865 211 R HN 0.483 nan 8.270 nan 0.000 0.447 212 Q N -0.252 119.335 119.800 -0.355 0.000 2.167 212 Q HA -0.100 4.235 4.340 -0.008 0.000 0.202 212 Q C 1.735 177.635 176.000 -0.167 0.000 0.970 212 Q CA 1.106 56.751 55.803 -0.264 0.000 0.855 212 Q CB 0.004 28.588 28.738 -0.257 0.000 0.911 212 Q HN 0.408 nan 8.270 nan 0.000 0.438 213 Q N -0.190 119.507 119.800 -0.172 0.000 2.212 213 Q HA 0.103 4.438 4.340 -0.008 0.000 0.199 213 Q C 2.004 177.973 176.000 -0.052 0.000 0.950 213 Q CA 0.998 56.762 55.803 -0.066 0.000 0.863 213 Q CB -0.240 28.513 28.738 0.026 0.000 0.944 213 Q HN 0.318 nan 8.270 nan 0.000 0.465 214 A N 1.341 124.105 122.820 -0.093 0.000 1.859 214 A HA -0.191 4.124 4.320 -0.008 0.000 0.217 214 A C 2.175 179.722 177.584 -0.062 0.000 1.198 214 A CA 2.502 54.499 52.037 -0.068 0.000 0.629 214 A CB -1.343 17.605 19.000 -0.086 0.000 0.830 214 A HN 0.511 nan 8.150 nan 0.000 0.446 215 T N -2.424 112.083 114.554 -0.077 0.000 3.309 215 T HA 0.013 4.358 4.350 -0.008 0.000 0.265 215 T C 0.443 175.115 174.700 -0.047 0.000 1.194 215 T CA 1.466 63.528 62.100 -0.063 0.000 1.037 215 T CB -0.532 68.292 68.868 -0.073 0.000 0.917 215 T HN 0.506 nan 8.240 nan 0.000 0.558 216 K N 0.393 120.770 120.400 -0.038 0.000 3.394 216 K HA 0.401 4.717 4.320 -0.008 0.000 0.175 216 K C -1.089 175.504 176.600 -0.012 0.000 1.047 216 K CA -0.286 55.987 56.287 -0.024 0.000 0.814 216 K CB 1.410 33.895 32.500 -0.025 0.000 0.803 216 K HN 0.109 nan 8.250 nan 0.000 0.522 217 S N -0.369 115.323 115.700 -0.012 0.000 2.570 217 S HA 0.354 4.819 4.470 -0.008 0.000 0.270 217 S C -0.196 174.401 174.600 -0.005 0.000 1.149 217 S CA -1.014 57.187 58.200 0.000 0.000 0.837 217 S CB 2.360 65.568 63.200 0.013 0.000 1.124 217 S HN 0.051 nan 8.310 nan 0.000 0.465 218 K N 1.423 121.826 120.400 0.006 0.000 2.118 218 K HA 0.239 4.554 4.320 -0.008 0.000 0.204 218 K C 1.331 177.929 176.600 -0.003 0.000 1.049 218 K CA 0.957 57.246 56.287 0.004 0.000 1.016 218 K CB -1.052 31.457 32.500 0.016 0.000 1.204 218 K HN 0.820 nan 8.250 nan 0.000 0.456 219 G N 2.159 110.964 108.800 0.008 0.000 2.518 219 G HA2 0.024 3.979 3.960 -0.008 0.000 0.284 219 G HA3 0.024 3.979 3.960 -0.008 0.000 0.284 219 G C -2.220 172.680 174.900 0.000 0.000 1.362 219 G CA -0.512 44.593 45.100 0.008 0.000 1.065 219 G HN 0.316 nan 8.290 nan 0.000 0.561 220 P HA 0.096 nan 4.420 nan 0.000 0.272 220 P C -0.358 176.951 177.300 0.014 0.000 1.223 220 P CA -0.178 62.929 63.100 0.013 0.000 0.784 220 P CB 0.746 32.506 31.700 0.099 0.000 0.923 221 M N 3.059 122.666 119.600 0.011 0.000 2.146 221 M HA 0.253 4.728 4.480 -0.008 0.000 0.352 221 M C -0.416 175.963 176.300 0.131 0.000 1.343 221 M CA -0.333 55.013 55.300 0.078 0.000 1.115 221 M CB -0.228 32.444 32.600 0.120 0.000 1.657 221 M HN 0.209 nan 8.290 nan 0.000 0.471 222 I N 6.846 127.459 120.570 0.072 0.000 2.371 222 I HA 0.294 4.460 4.170 -0.008 0.000 0.290 222 I C -0.481 175.672 176.117 0.060 0.000 1.028 222 I CA -0.277 61.059 61.300 0.060 0.000 1.345 222 I CB 0.688 38.697 38.000 0.015 0.000 1.407 222 I HN 0.661 nan 8.210 nan 0.000 0.501 223 I N 6.853 127.451 120.570 0.048 0.000 2.498 223 I HA 0.446 4.611 4.170 -0.008 0.000 0.290 223 I C -0.480 175.644 176.117 0.012 0.000 1.032 223 I CA -0.621 60.642 61.300 -0.061 0.000 1.073 223 I CB 1.798 39.737 38.000 -0.102 0.000 1.251 223 I HN 0.642 nan 8.210 nan 0.000 0.426 224 H N 4.481 123.486 119.070 -0.109 0.000 3.037 224 H HA 0.720 5.271 4.556 -0.008 0.000 0.355 224 H C -1.486 173.777 175.328 -0.108 0.000 1.263 224 H CA -0.785 55.205 56.048 -0.098 0.000 1.129 224 H CB 1.989 31.692 29.762 -0.097 0.000 1.861 224 H HN 0.860 nan 8.280 nan 0.000 0.546 225 C N 0.617 119.941 119.300 0.041 0.000 3.323 225 C HA 0.488 4.943 4.460 -0.008 0.000 0.324 225 C C 2.121 177.161 174.990 0.083 0.000 1.428 225 C CA -0.037 58.968 59.018 -0.021 0.000 1.368 225 C CB 1.212 28.846 27.740 -0.176 0.000 1.731 225 C HN 1.025 nan 8.230 nan 0.000 0.455 226 S N 1.214 116.963 115.700 0.081 0.000 2.380 226 S HA -0.198 4.268 4.470 -0.008 0.000 0.229 226 S C 1.577 176.316 174.600 0.230 0.000 1.043 226 S CA 2.155 60.444 58.200 0.148 0.000 1.038 226 S CB -0.830 62.487 63.200 0.195 0.000 0.872 226 S HN 1.833 nan 8.310 nan 0.000 0.456 227 A N 0.247 123.184 122.820 0.195 0.000 2.197 227 A HA 0.606 4.921 4.320 -0.008 0.000 0.210 227 A C 1.785 179.400 177.584 0.052 0.000 1.180 227 A CA 0.648 52.795 52.037 0.184 0.000 0.846 227 A CB -0.685 18.274 19.000 -0.069 0.000 0.884 227 A HN 1.686 nan 8.150 nan 0.000 0.487 228 G N -0.934 107.876 108.800 0.016 0.000 2.147 228 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.244 228 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.244 228 G C 0.878 175.760 174.900 -0.030 0.000 1.005 228 G CA 0.971 46.067 45.100 -0.007 0.000 0.713 228 G HN 1.662 nan 8.290 nan 0.000 0.515 229 V N -4.173 115.717 119.914 -0.040 0.000 3.165 229 V HA 0.631 4.747 4.120 -0.008 0.000 0.231 229 V C 2.260 178.350 176.094 -0.006 0.000 1.365 229 V CA 1.474 63.757 62.300 -0.028 0.000 1.286 229 V CB -0.587 31.211 31.823 -0.040 0.000 1.081 229 V HN 0.902 nan 8.190 nan 0.000 0.477 230 G N 1.227 110.009 108.800 -0.029 0.000 2.616 230 G HA2 -0.102 3.853 3.960 -0.008 0.000 0.215 230 G HA3 -0.102 3.853 3.960 -0.008 0.000 0.215 230 G C 1.602 176.494 174.900 -0.014 0.000 1.284 230 G CA 1.051 46.151 45.100 -0.000 0.000 0.823 230 G HN 0.484 nan 8.290 nan 0.000 0.569 231 R N -0.297 120.087 120.500 -0.193 0.000 2.081 231 R HA -0.032 4.303 4.340 -0.008 0.000 0.235 231 R C 2.855 179.048 176.300 -0.178 0.000 1.131 231 R CA 1.652 57.481 56.100 -0.452 0.000 0.960 231 R CB -0.980 28.663 30.300 -1.095 0.000 0.856 231 R HN 0.294 nan 8.270 nan 0.000 0.436 232 T N 0.297 114.769 114.554 -0.138 0.000 2.635 232 T HA -0.171 4.174 4.350 -0.008 0.000 0.267 232 T C 1.938 176.659 174.700 0.035 0.000 1.040 232 T CA 1.770 63.843 62.100 -0.046 0.000 1.156 232 T CB -0.607 68.228 68.868 -0.055 0.000 0.863 232 T HN 0.586 nan 8.240 nan 0.000 0.430 233 G N 0.374 109.195 108.800 0.036 0.000 2.443 233 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.219 233 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.219 233 G C 1.682 176.645 174.900 0.105 0.000 1.131 233 G CA 1.312 46.447 45.100 0.058 0.000 0.775 233 G HN 0.457 nan 8.290 nan 0.000 0.547 234 T N 0.528 115.189 114.554 0.178 0.000 2.812 234 T HA -0.058 4.288 4.350 -0.008 0.000 0.264 234 T C 1.894 176.736 174.700 0.236 0.000 1.042 234 T CA 0.885 63.147 62.100 0.271 0.000 1.140 234 T CB -0.262 68.899 68.868 0.489 0.000 0.870 234 T HN 0.267 nan 8.240 nan 0.000 0.445 235 F N 1.745 121.780 119.950 0.141 0.000 2.095 235 F HA -0.058 4.464 4.527 -0.009 0.000 0.298 235 F C 1.964 177.727 175.800 -0.060 0.000 1.104 235 F CA 1.145 59.199 58.000 0.090 0.000 1.232 235 F CB -0.390 38.645 39.000 0.058 0.000 0.987 235 F HN 0.066 nan 8.300 nan 0.000 0.475 236 I N 0.255 120.818 120.570 -0.012 0.000 2.226 236 I HA -0.324 3.841 4.170 -0.008 0.000 0.245 236 I C 2.706 178.673 176.117 -0.250 0.000 1.100 236 I CA 1.205 62.314 61.300 -0.318 0.000 1.374 236 I CB -0.960 36.777 38.000 -0.437 0.000 1.057 236 I HN 0.281 nan 8.210 nan 0.000 0.413 237 A N 1.046 123.791 122.820 -0.125 0.000 1.877 237 A HA -0.157 4.158 4.320 -0.008 0.000 0.216 237 A C 2.296 179.786 177.584 -0.158 0.000 1.186 237 A CA 1.381 53.364 52.037 -0.091 0.000 0.620 237 A CB -0.819 18.172 19.000 -0.014 0.000 0.822 237 A HN 0.372 nan 8.150 nan 0.000 0.443 238 L N -0.653 120.449 121.223 -0.202 0.000 2.017 238 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 238 L C 2.472 179.152 176.870 -0.317 0.000 1.073 238 L CA 1.762 56.447 54.840 -0.259 0.000 0.745 238 L CB -0.736 41.167 42.059 -0.261 0.000 0.894 238 L HN 0.416 nan 8.230 nan 0.000 0.432 239 D N 0.365 120.496 120.400 -0.448 0.000 2.104 239 D HA -0.194 4.441 4.640 -0.008 0.000 0.194 239 D C 2.311 178.490 176.300 -0.201 0.000 0.994 239 D CA 1.515 55.279 54.000 -0.394 0.000 0.830 239 D CB 0.104 40.628 40.800 -0.461 0.000 0.959 239 D HN 0.112 nan 8.370 nan 0.000 0.452 240 R N -0.572 119.858 120.500 -0.116 0.000 2.092 240 R HA 0.023 4.358 4.340 -0.008 0.000 0.231 240 R C 2.591 178.811 176.300 -0.134 0.000 1.119 240 R CA 0.660 56.740 56.100 -0.033 0.000 0.970 240 R CB -0.240 30.102 30.300 0.071 0.000 0.864 240 R HN 0.273 nan 8.270 nan 0.000 0.440 241 L N 0.548 121.672 121.223 -0.165 0.000 2.056 241 L HA -0.181 4.154 4.340 -0.008 0.000 0.207 241 L C 2.361 179.118 176.870 -0.189 0.000 1.078 241 L CA 1.163 55.892 54.840 -0.184 0.000 0.749 241 L CB -0.392 41.538 42.059 -0.216 0.000 0.901 241 L HN 0.185 nan 8.230 nan 0.000 0.433 242 L N -0.694 120.403 121.223 -0.210 0.000 2.013 242 L HA -0.303 4.032 4.340 -0.008 0.000 0.212 242 L C 2.753 179.480 176.870 -0.238 0.000 1.073 242 L CA 1.568 56.293 54.840 -0.192 0.000 0.753 242 L CB -0.443 41.510 42.059 -0.177 0.000 0.890 242 L HN 0.364 nan 8.230 nan 0.000 0.432 243 Q N -1.494 118.087 119.800 -0.366 0.000 2.084 243 Q HA -0.267 4.069 4.340 -0.008 0.000 0.202 243 Q C 2.071 177.646 176.000 -0.709 0.000 0.978 243 Q CA 1.808 57.250 55.803 -0.601 0.000 0.844 243 Q CB -0.250 27.926 28.738 -0.937 0.000 0.898 243 Q HN 0.550 nan 8.270 nan 0.000 0.426 244 H N 0.537 119.197 119.070 -0.683 0.000 2.326 244 H HA -0.049 4.502 4.556 -0.008 0.000 0.301 244 H C 1.812 177.052 175.328 -0.146 0.000 1.081 244 H CA 1.597 57.506 56.048 -0.231 0.000 1.334 244 H CB 0.015 29.724 29.762 -0.088 0.000 1.385 244 H HN 0.130 nan 8.280 nan 0.000 0.504 245 I N 0.290 120.821 120.570 -0.065 0.000 2.454 245 I HA -0.235 3.930 4.170 -0.008 0.000 0.254 245 I C 2.723 178.791 176.117 -0.081 0.000 1.156 245 I CA 1.102 62.354 61.300 -0.080 0.000 1.433 245 I CB -0.302 37.650 38.000 -0.079 0.000 1.082 245 I HN 0.332 nan 8.210 nan 0.000 0.432 246 R N 0.970 121.400 120.500 -0.117 0.000 2.092 246 R HA -0.164 4.171 4.340 -0.008 0.000 0.231 246 R C 1.148 177.426 176.300 -0.036 0.000 1.119 246 R CA 1.768 57.828 56.100 -0.066 0.000 0.970 246 R CB -0.001 30.243 30.300 -0.093 0.000 0.864 246 R HN 0.330 nan 8.270 nan 0.000 0.440 247 D N -0.886 119.383 120.400 -0.218 0.000 2.367 247 D HA 0.077 4.713 4.640 -0.008 0.000 0.207 247 D C 0.062 175.933 176.300 -0.715 0.000 1.034 247 D CA 0.456 54.207 54.000 -0.415 0.000 0.861 247 D CB 0.349 40.813 40.800 -0.559 0.000 0.943 247 D HN 0.292 nan 8.370 nan 0.000 0.515 248 H N -0.077 118.857 119.070 -0.228 0.000 2.855 248 H HA 0.343 4.893 4.556 -0.011 0.000 0.363 248 H C 0.070 175.312 175.328 -0.144 0.000 1.185 248 H CA -0.426 55.468 56.048 -0.257 0.000 1.174 248 H CB 1.462 30.823 29.762 -0.667 0.000 1.857 248 H HN -0.112 nan 8.280 nan 0.000 0.565 249 E N 0.924 121.204 120.200 0.133 0.000 2.496 249 E HA 0.175 4.520 4.350 -0.008 0.000 0.202 249 E C -0.722 175.940 176.600 0.104 0.000 1.021 249 E CA -0.121 56.328 56.400 0.081 0.000 1.015 249 E CB 0.254 30.025 29.700 0.117 0.000 1.102 249 E HN 0.305 nan 8.360 nan 0.000 0.452 250 F N -1.214 118.721 119.950 -0.025 0.000 2.693 250 F HA 0.585 5.106 4.527 -0.011 0.000 0.309 250 F C -1.473 174.362 175.800 0.057 0.000 1.129 250 F CA -1.528 56.444 58.000 -0.046 0.000 0.948 250 F CB 1.026 40.012 39.000 -0.024 0.000 1.315 250 F HN -0.241 nan 8.300 nan 0.000 0.447 251 V N -0.240 119.576 119.914 -0.164 0.000 2.841 251 V HA 0.692 4.807 4.120 -0.008 0.000 0.310 251 V C -1.936 174.102 176.094 -0.092 0.000 1.090 251 V CA -0.437 61.660 62.300 -0.339 0.000 0.930 251 V CB 1.710 33.289 31.823 -0.407 0.000 1.014 251 V HN 0.974 nan 8.190 nan 0.000 0.425 252 D N 3.122 123.433 120.400 -0.148 0.000 2.456 252 D HA 0.462 5.097 4.640 -0.008 0.000 0.287 252 D C 0.927 177.213 176.300 -0.023 0.000 1.186 252 D CA -0.371 53.636 54.000 0.011 0.000 0.916 252 D CB 0.682 41.550 40.800 0.112 0.000 1.029 252 D HN 0.570 nan 8.370 nan 0.000 0.498 253 I N 1.130 121.692 120.570 -0.014 0.000 2.163 253 I HA -0.243 3.923 4.170 -0.008 0.000 0.243 253 I C 2.132 178.350 176.117 0.168 0.000 1.085 253 I CA 0.588 61.878 61.300 -0.017 0.000 1.347 253 I CB -0.127 37.740 38.000 -0.222 0.000 1.044 253 I HN 0.345 nan 8.210 nan 0.000 0.408 254 L N 1.449 122.838 121.223 0.277 0.000 2.012 254 L HA -0.127 4.208 4.340 -0.008 0.000 0.210 254 L C 2.370 179.364 176.870 0.207 0.000 1.073 254 L CA 2.395 57.440 54.840 0.341 0.000 0.748 254 L CB -1.371 40.879 42.059 0.318 0.000 0.891 254 L HN 0.202 nan 8.230 nan 0.000 0.431 255 G N -0.576 108.309 108.800 0.142 0.000 2.422 255 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.218 255 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.218 255 G C 1.571 176.531 174.900 0.100 0.000 1.146 255 G CA 0.966 46.129 45.100 0.105 0.000 0.769 255 G HN 0.441 nan 8.290 nan 0.000 0.547 256 L N 0.948 122.221 121.223 0.084 0.000 1.994 256 L HA -0.008 4.327 4.340 -0.008 0.000 0.208 256 L C 2.881 179.821 176.870 0.117 0.000 1.071 256 L CA 1.656 56.538 54.840 0.070 0.000 0.745 256 L CB -0.760 41.307 42.059 0.013 0.000 0.892 256 L HN 0.074 nan 8.230 nan 0.000 0.431 257 V N -0.819 119.195 119.914 0.167 0.000 2.427 257 V HA -0.236 3.879 4.120 -0.008 0.000 0.248 257 V C 2.794 178.976 176.094 0.146 0.000 1.051 257 V CA 1.671 64.086 62.300 0.190 0.000 1.048 257 V CB -0.859 31.151 31.823 0.313 0.000 0.666 257 V HN 0.658 nan 8.190 nan 0.000 0.456 258 S N -0.437 115.343 115.700 0.133 0.000 2.356 258 S HA -0.284 4.181 4.470 -0.008 0.000 0.223 258 S C 2.091 176.774 174.600 0.138 0.000 1.032 258 S CA 2.109 60.370 58.200 0.102 0.000 1.005 258 S CB -0.240 63.012 63.200 0.087 0.000 0.867 258 S HN 0.733 nan 8.310 nan 0.000 0.449 259 E N 0.145 120.440 120.200 0.158 0.000 2.038 259 E HA -0.177 4.168 4.350 -0.008 0.000 0.195 259 E C 2.196 178.986 176.600 0.317 0.000 1.000 259 E CA 1.574 58.110 56.400 0.226 0.000 0.803 259 E CB -0.233 29.573 29.700 0.178 0.000 0.750 259 E HN 0.604 nan 8.360 nan 0.000 0.448 260 M N 0.064 119.801 119.600 0.229 0.000 2.149 260 M HA -0.150 4.326 4.480 -0.008 0.000 0.261 260 M C 2.247 178.717 176.300 0.284 0.000 1.064 260 M CA 1.129 56.572 55.300 0.239 0.000 1.102 260 M CB -0.222 32.464 32.600 0.142 0.000 1.369 260 M HN -0.003 nan 8.290 nan 0.000 0.408 261 R N 0.114 120.747 120.500 0.220 0.000 2.152 261 R HA -0.030 4.305 4.340 -0.008 0.000 0.232 261 R C 2.036 178.528 176.300 0.319 0.000 1.117 261 R CA 1.101 57.329 56.100 0.213 0.000 0.981 261 R CB -1.027 29.341 30.300 0.113 0.000 0.870 261 R HN 0.349 nan 8.270 nan 0.000 0.451 262 S N -0.218 115.654 115.700 0.286 0.000 2.522 262 S HA 0.010 4.475 4.470 -0.008 0.000 0.227 262 S C 0.990 175.709 174.600 0.199 0.000 0.986 262 S CA 0.532 58.822 58.200 0.151 0.000 0.929 262 S CB -0.022 63.206 63.200 0.048 0.000 0.769 262 S HN 0.378 nan 8.310 nan 0.000 0.529 263 Y N 0.447 121.022 120.300 0.459 0.000 2.483 263 Y HA 0.406 4.952 4.550 -0.007 0.000 0.258 263 Y C 0.920 176.992 175.900 0.286 0.000 1.083 263 Y CA -0.273 58.063 58.100 0.394 0.000 1.283 263 Y CB 0.659 39.256 38.460 0.229 0.000 1.178 263 Y HN -0.044 nan 8.280 nan 0.000 0.515 264 R N 1.307 121.999 120.500 0.320 0.000 2.522 264 R HA 0.333 4.669 4.340 -0.008 0.000 0.273 264 R C -1.008 175.228 176.300 -0.108 0.000 1.133 264 R CA -0.614 55.406 56.100 -0.133 0.000 0.969 264 R CB 1.116 31.380 30.300 -0.060 0.000 1.235 264 R HN 0.130 nan 8.270 nan 0.000 0.433 265 M N 2.174 121.538 119.600 -0.393 0.000 2.250 265 M HA 0.215 4.690 4.480 -0.008 0.000 0.325 265 M C 0.123 176.386 176.300 -0.063 0.000 1.084 265 M CA 0.659 55.894 55.300 -0.109 0.000 1.161 265 M CB 0.920 33.430 32.600 -0.149 0.000 1.481 265 M HN 0.766 nan 8.290 nan 0.000 0.449 266 S N -0.460 115.231 115.700 -0.016 0.000 3.127 266 S HA -0.107 4.359 4.470 -0.008 0.000 0.281 266 S C 0.200 174.816 174.600 0.026 0.000 1.293 266 S CA 0.931 59.124 58.200 -0.011 0.000 1.156 266 S CB -1.562 61.618 63.200 -0.035 0.000 1.389 266 S HN 0.800 nan 8.310 nan 0.000 0.672 267 M N 1.508 121.133 119.600 0.040 0.000 2.408 267 M HA 0.112 4.587 4.480 -0.008 0.000 0.363 267 M C 0.926 177.298 176.300 0.121 0.000 1.636 267 M CA 0.940 56.281 55.300 0.069 0.000 1.029 267 M CB -0.738 31.912 32.600 0.084 0.000 2.068 267 M HN 0.464 nan 8.290 nan 0.000 0.466 268 V N 3.623 123.625 119.914 0.146 0.000 4.436 268 V HA -0.228 3.887 4.120 -0.008 0.000 0.401 268 V C 1.291 177.550 176.094 0.275 0.000 0.653 268 V CA 0.799 63.242 62.300 0.238 0.000 1.676 268 V CB -1.681 30.340 31.823 0.329 0.000 2.052 268 V HN 1.017 nan 8.190 nan 0.000 0.484 269 Q N 1.174 121.089 119.800 0.193 0.000 2.170 269 Q HA -0.113 4.222 4.340 -0.008 0.000 0.203 269 Q C 1.072 177.251 176.000 0.299 0.000 0.976 269 Q CA 1.795 57.709 55.803 0.184 0.000 0.858 269 Q CB 0.344 29.117 28.738 0.058 0.000 0.907 269 Q HN 1.064 nan 8.270 nan 0.000 0.433 270 T N -4.292 110.373 114.554 0.185 0.000 2.916 270 T HA 0.224 4.569 4.350 -0.008 0.000 0.292 270 T C 0.343 174.685 174.700 -0.598 0.000 1.055 270 T CA -0.767 61.263 62.100 -0.117 0.000 1.009 270 T CB 1.668 70.485 68.868 -0.085 0.000 1.118 270 T HN 0.169 nan 8.240 nan 0.000 0.497 271 E N 0.245 119.713 120.200 -1.219 0.000 2.160 271 E HA -0.207 4.139 4.350 -0.008 0.000 0.195 271 E C 1.376 177.757 176.600 -0.366 0.000 0.991 271 E CA 1.395 57.152 56.400 -1.071 0.000 0.810 271 E CB 0.019 29.259 29.700 -0.767 0.000 0.742 271 E HN 0.731 nan 8.360 nan 0.000 0.466 272 E N 0.725 120.772 120.200 -0.256 0.000 2.038 272 E HA -0.228 4.117 4.350 -0.008 0.000 0.195 272 E C 2.094 178.689 176.600 -0.009 0.000 1.000 272 E CA 1.637 57.965 56.400 -0.121 0.000 0.803 272 E CB -0.169 29.482 29.700 -0.081 0.000 0.750 272 E HN 0.357 nan 8.360 nan 0.000 0.448 273 Q N -1.094 118.742 119.800 0.060 0.000 2.124 273 Q HA -0.180 4.155 4.340 -0.008 0.000 0.202 273 Q C 1.949 178.124 176.000 0.293 0.000 0.977 273 Q CA 1.274 57.214 55.803 0.228 0.000 0.850 273 Q CB -0.250 28.641 28.738 0.255 0.000 0.901 273 Q HN 0.347 nan 8.270 nan 0.000 0.429 274 Y N 1.167 121.517 120.300 0.083 0.000 2.181 274 Y HA -0.199 4.346 4.550 -0.009 0.000 0.288 274 Y C 1.845 177.826 175.900 0.135 0.000 1.146 274 Y CA 1.240 59.443 58.100 0.172 0.000 1.164 274 Y CB -0.114 38.462 38.460 0.194 0.000 0.982 274 Y HN 0.016 nan 8.280 nan 0.000 0.515 275 I N -1.230 119.251 120.570 -0.148 0.000 2.252 275 I HA -0.290 3.875 4.170 -0.008 0.000 0.245 275 I C 2.195 178.230 176.117 -0.136 0.000 1.102 275 I CA 1.267 62.235 61.300 -0.552 0.000 1.385 275 I CB -0.520 37.041 38.000 -0.732 0.000 1.064 275 I HN 0.217 nan 8.210 nan 0.000 0.414 276 F N 1.938 121.812 119.950 -0.127 0.000 2.126 276 F HA -0.233 4.289 4.527 -0.008 0.000 0.299 276 F C 2.244 178.036 175.800 -0.014 0.000 1.096 276 F CA 1.569 59.532 58.000 -0.061 0.000 1.255 276 F CB -0.379 38.596 39.000 -0.041 0.000 0.997 276 F HN -0.075 nan 8.300 nan 0.000 0.479 277 I N -0.414 120.118 120.570 -0.063 0.000 2.264 277 I HA -0.360 3.805 4.170 -0.008 0.000 0.248 277 I C 2.244 178.248 176.117 -0.188 0.000 1.111 277 I CA 1.670 62.852 61.300 -0.196 0.000 1.382 277 I CB -0.684 37.269 38.000 -0.078 0.000 1.060 277 I HN 0.162 nan 8.210 nan 0.000 0.418 278 H N -0.190 118.818 119.070 -0.104 0.000 2.423 278 H HA -0.174 4.378 4.556 -0.007 0.000 0.297 278 H C 2.186 177.590 175.328 0.126 0.000 1.075 278 H CA 1.299 57.426 56.048 0.132 0.000 1.342 278 H CB -0.131 29.752 29.762 0.202 0.000 1.395 278 H HN 0.355 nan 8.280 nan 0.000 0.530 279 Q N 0.055 119.893 119.800 0.065 0.000 2.050 279 Q HA -0.170 4.165 4.340 -0.008 0.000 0.202 279 Q C 1.975 177.921 176.000 -0.089 0.000 0.980 279 Q CA 1.892 57.696 55.803 0.003 0.000 0.840 279 Q CB -0.210 28.503 28.738 -0.042 0.000 0.898 279 Q HN 0.493 nan 8.270 nan 0.000 0.424 280 C N -0.333 118.775 119.300 -0.319 0.000 2.440 280 C HA -0.057 4.398 4.460 -0.008 0.000 0.278 280 C C 2.658 177.545 174.990 -0.172 0.000 1.295 280 C CA 0.420 59.244 59.018 -0.324 0.000 1.738 280 C CB -0.802 26.623 27.740 -0.525 0.000 1.987 280 C HN 0.414 nan 8.230 nan 0.000 0.492 281 V N 0.461 120.287 119.914 -0.145 0.000 2.427 281 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 281 V C 2.500 178.549 176.094 -0.075 0.000 1.051 281 V CA 1.997 64.172 62.300 -0.208 0.000 1.048 281 V CB -0.789 30.774 31.823 -0.434 0.000 0.666 281 V HN 0.618 nan 8.190 nan 0.000 0.456 282 Q N -0.653 119.266 119.800 0.197 0.000 2.124 282 Q HA -0.232 4.103 4.340 -0.008 0.000 0.202 282 Q C 2.205 178.324 176.000 0.199 0.000 0.977 282 Q CA 1.765 57.786 55.803 0.364 0.000 0.850 282 Q CB -0.139 28.833 28.738 0.390 0.000 0.901 282 Q HN 0.553 nan 8.270 nan 0.000 0.429 283 L N 0.081 121.350 121.223 0.076 0.000 2.093 283 L HA -0.108 4.227 4.340 -0.008 0.000 0.208 283 L C 1.997 178.865 176.870 -0.003 0.000 1.085 283 L CA 1.640 56.489 54.840 0.015 0.000 0.755 283 L CB -0.317 41.725 42.059 -0.029 0.000 0.904 283 L HN 0.307 nan 8.230 nan 0.000 0.435 284 M N -2.098 117.496 119.600 -0.010 0.000 2.117 284 M HA -0.271 4.204 4.480 -0.008 0.000 0.262 284 M C 2.240 178.586 176.300 0.077 0.000 1.065 284 M CA 2.246 57.536 55.300 -0.016 0.000 1.114 284 M CB -0.716 31.842 32.600 -0.070 0.000 1.361 284 M HN 0.551 nan 8.290 nan 0.000 0.408 285 W N 1.057 122.283 121.300 -0.123 0.000 2.358 285 W HA -0.224 4.431 4.660 -0.009 0.000 0.303 285 W C 1.911 178.390 176.519 -0.067 0.000 1.208 285 W CA 0.738 58.026 57.345 -0.095 0.000 1.274 285 W CB 0.038 29.462 29.460 -0.061 0.000 1.138 285 W HN 0.160 nan 8.180 nan 0.000 0.515 286 M N 1.140 120.660 119.600 -0.133 0.000 2.117 286 M HA -0.184 4.292 4.480 -0.008 0.000 0.262 286 M C 1.864 177.997 176.300 -0.278 0.000 1.065 286 M CA 1.696 56.820 55.300 -0.293 0.000 1.114 286 M CB -1.354 31.165 32.600 -0.135 0.000 1.361 286 M HN 0.005 nan 8.290 nan 0.000 0.408 287 K N -0.171 120.133 120.400 -0.160 0.000 2.097 287 K HA -0.160 4.155 4.320 -0.008 0.000 0.205 287 K C 2.117 178.618 176.600 -0.165 0.000 1.050 287 K CA 1.089 57.294 56.287 -0.138 0.000 0.938 287 K CB -0.137 32.314 32.500 -0.081 0.000 0.718 287 K HN 0.268 nan 8.250 nan 0.000 0.442 288 K N 1.646 121.963 120.400 -0.139 0.000 2.026 288 K HA -0.152 4.163 4.320 -0.008 0.000 0.208 288 K C 1.950 178.343 176.600 -0.345 0.000 1.048 288 K CA 1.410 57.627 56.287 -0.116 0.000 0.929 288 K CB 0.124 32.675 32.500 0.085 0.000 0.713 288 K HN -0.029 nan 8.250 nan 0.000 0.439 289 K N 0.638 120.674 120.400 -0.607 0.000 2.032 289 K HA -0.176 4.139 4.320 -0.008 0.000 0.209 289 K C 1.938 177.981 176.600 -0.927 0.000 1.048 289 K CA 1.975 57.781 56.287 -0.802 0.000 0.927 289 K CB -0.067 31.859 32.500 -0.957 0.000 0.712 289 K HN 0.343 nan 8.250 nan 0.000 0.441 290 E N -0.491 119.340 120.200 -0.615 0.000 2.268 290 E HA -0.097 4.248 4.350 -0.008 0.000 0.195 290 E C 1.975 178.311 176.600 -0.440 0.000 0.995 290 E CA 0.727 56.848 56.400 -0.465 0.000 0.836 290 E CB -0.014 29.534 29.700 -0.254 0.000 0.763 290 E HN 0.406 nan 8.360 nan 0.000 0.491 291 G N 0.372 108.884 108.800 -0.480 0.000 2.396 291 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.214 291 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.214 291 G C 0.387 174.839 174.900 -0.746 0.000 1.166 291 G CA 0.386 45.139 45.100 -0.578 0.000 0.793 291 G HN 0.321 nan 8.290 nan 0.000 0.533 292 H N 0.309 119.095 119.070 -0.474 0.000 2.921 292 H HA -0.127 4.424 4.556 -0.008 0.000 0.281 292 H C -0.212 174.794 175.328 -0.537 0.000 1.165 292 H CA 1.062 56.859 56.048 -0.418 0.000 1.151 292 H CB -2.316 27.233 29.762 -0.356 0.000 1.311 292 H HN 0.537 nan 8.280 nan 0.000 0.361 293 H N 1.443 120.384 119.070 -0.216 0.000 2.886 293 H HA 0.066 4.618 4.556 -0.008 0.000 0.329 293 H C 1.283 176.376 175.328 -0.392 0.000 1.044 293 H CA 0.281 56.170 56.048 -0.264 0.000 1.456 293 H CB 0.573 30.249 29.762 -0.144 0.000 1.464 293 H HN 0.312 nan 8.280 nan 0.000 0.573 294 H N 2.058 121.057 119.070 -0.119 0.000 2.660 294 H HA 0.084 4.634 4.556 -0.009 0.000 0.374 294 H C 0.725 175.794 175.328 -0.433 0.000 1.291 294 H CA 0.039 55.944 56.048 -0.238 0.000 1.437 294 H CB 0.694 30.363 29.762 -0.155 0.000 1.509 294 H HN 0.582 nan 8.280 nan 0.000 0.614 295 H N 1.049 120.084 119.070 -0.059 0.000 2.525 295 H HA 0.170 4.722 4.556 -0.007 0.000 0.339 295 H C 0.592 175.761 175.328 -0.264 0.000 1.109 295 H CA -0.081 55.884 56.048 -0.138 0.000 1.352 295 H CB 0.835 30.571 29.762 -0.044 0.000 1.461 295 H HN 0.529 nan 8.280 nan 0.000 0.533 296 H N 0.000 119.157 119.070 0.146 0.000 2.539 296 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 296 H CA 0.000 56.094 56.048 0.077 0.000 1.023 296 H CB 0.000 29.784 29.762 0.037 0.000 1.292 296 H HN 0.000 nan 8.280 nan 0.000 0.496