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 3iu0_1_A DATA FIRST_RESID 9 DATA SEQUENCE TKSYAETYRL TADDVANINA LNESAXXXXX XXXXXXXXXX DDRVTPPAEP DATA SEQUENCE LDRMPDPYRP SYGRAETVVN NYIRKWQQVY SHRDGRKQQM TEEQREWLSY DATA SEQUENCE GCVGVTWVNS GQYPTNRLAF ASFDEDRFKN ELKNGRPRSG ETRAEFEGRV DATA SEQUENCE AKESFDEEKG FQRAREVASV MNRALENAHD ESAYLDNLKK ELANGNDALR DATA SEQUENCE NEDARSPFYS ALRNTPSFKE RNGGNHDPSR MKAVIYSKHF WSGQDRSSSA DATA SEQUENCE DKRKYGDPDA FRPAPGTGLV DMSRDRNIPR SPTSPGEGFV NFDYGWFGAQ DATA SEQUENCE TEADADKTVW THGNHYHAPN GSLGAMHVYE SKFRNWSEGY SDFDRGAYVI DATA SEQUENCE TFIPKSWNTA PDKVKQGWP 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.723 174.700 0.038 0.000 1.109 9 T CA 0.000 62.105 62.100 0.009 0.000 1.349 9 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 10 K N 1.376 121.799 120.400 0.037 0.000 2.295 10 K HA 0.742 5.111 4.320 0.082 0.000 0.270 10 K C 0.903 177.598 176.600 0.158 0.000 1.011 10 K CA 0.237 56.567 56.287 0.071 0.000 0.953 10 K CB -0.044 32.484 32.500 0.047 0.000 0.956 10 K HN 1.869 nan 8.250 nan 0.000 0.477 11 S N 0.127 115.900 115.700 0.122 0.000 2.614 11 S HA 0.187 4.706 4.470 0.082 0.000 0.265 11 S C 1.048 175.717 174.600 0.115 0.000 1.303 11 S CA -0.184 58.096 58.200 0.135 0.000 1.000 11 S CB 0.363 63.576 63.200 0.022 0.000 0.935 11 S HN 0.626 nan 8.310 nan 0.000 0.551 12 Y N 1.634 121.826 120.300 -0.181 0.000 2.165 12 Y HA -0.122 4.479 4.550 0.086 0.000 0.286 12 Y C 2.643 178.504 175.900 -0.064 0.000 1.155 12 Y CA 2.274 60.158 58.100 -0.360 0.000 1.164 12 Y CB -0.916 37.252 38.460 -0.486 0.000 0.978 12 Y HN 0.867 nan 8.280 nan 0.000 0.513 13 A N -0.097 122.761 122.820 0.063 0.000 1.902 13 A HA -0.209 4.160 4.320 0.082 0.000 0.217 13 A C 2.030 179.601 177.584 -0.021 0.000 1.181 13 A CA 1.913 53.954 52.037 0.006 0.000 0.623 13 A CB -0.675 18.273 19.000 -0.087 0.000 0.818 13 A HN 0.607 nan 8.150 nan 0.000 0.443 14 E N -0.859 119.318 120.200 -0.039 0.000 2.110 14 E HA -0.119 4.280 4.350 0.082 0.000 0.193 14 E C 2.045 178.615 176.600 -0.049 0.000 0.988 14 E CA 1.605 57.980 56.400 -0.042 0.000 0.804 14 E CB -0.244 29.436 29.700 -0.034 0.000 0.745 14 E HN 0.607 nan 8.360 nan 0.000 0.458 15 T N -0.190 114.330 114.554 -0.057 0.000 2.821 15 T HA -0.131 4.268 4.350 0.082 0.000 0.267 15 T C 0.990 175.505 174.700 -0.308 0.000 1.046 15 T CA 1.117 63.115 62.100 -0.170 0.000 1.139 15 T CB -0.174 68.603 68.868 -0.151 0.000 0.871 15 T HN 0.225 nan 8.240 nan 0.000 0.454 16 Y N 0.367 120.558 120.300 -0.182 0.000 2.485 16 Y HA 0.401 5.000 4.550 0.082 0.000 0.260 16 Y C 0.759 176.604 175.900 -0.092 0.000 1.173 16 Y CA -0.708 57.302 58.100 -0.149 0.000 1.252 16 Y CB 0.059 38.391 38.460 -0.215 0.000 1.123 16 Y HN -0.035 nan 8.280 nan 0.000 0.524 17 R N 0.679 121.192 120.500 0.020 0.000 3.333 17 R HA -0.195 4.194 4.340 0.082 0.000 0.256 17 R C -1.041 175.251 176.300 -0.013 0.000 1.010 17 R CA 0.232 56.327 56.100 -0.008 0.000 0.680 17 R CB -2.280 28.010 30.300 -0.017 0.000 1.102 17 R HN 0.303 nan 8.270 nan 0.000 0.440 18 L N 0.603 121.821 121.223 -0.009 0.000 2.349 18 L HA 0.236 4.625 4.340 0.082 0.000 0.275 18 L C 1.581 178.410 176.870 -0.067 0.000 1.115 18 L CA -0.270 54.542 54.840 -0.047 0.000 0.820 18 L CB 1.073 43.113 42.059 -0.032 0.000 1.135 18 L HN 0.195 nan 8.230 nan 0.000 0.445 19 T N -0.599 113.908 114.554 -0.079 0.000 2.788 19 T HA 0.383 4.782 4.350 0.082 0.000 0.280 19 T C 1.239 175.887 174.700 -0.087 0.000 0.984 19 T CA -0.139 61.914 62.100 -0.078 0.000 0.972 19 T CB 1.471 70.298 68.868 -0.069 0.000 1.039 19 T HN 0.613 nan 8.240 nan 0.000 0.530 20 A N 0.678 123.447 122.820 -0.085 0.000 1.908 20 A HA -0.106 4.263 4.320 0.082 0.000 0.218 20 A C 2.030 179.571 177.584 -0.071 0.000 1.181 20 A CA 1.888 53.872 52.037 -0.087 0.000 0.627 20 A CB -1.184 17.768 19.000 -0.080 0.000 0.818 20 A HN 0.901 nan 8.150 nan 0.000 0.445 21 D N 0.261 120.624 120.400 -0.061 0.000 2.104 21 D HA -0.132 4.557 4.640 0.082 0.000 0.194 21 D C 1.459 177.727 176.300 -0.053 0.000 0.994 21 D CA 1.455 55.426 54.000 -0.049 0.000 0.830 21 D CB -0.468 40.306 40.800 -0.044 0.000 0.959 21 D HN 0.388 nan 8.370 nan 0.000 0.452 22 D N 0.151 120.503 120.400 -0.080 0.000 2.106 22 D HA -0.123 4.566 4.640 0.082 0.000 0.191 22 D C 2.319 178.565 176.300 -0.090 0.000 0.997 22 D CA 0.636 54.567 54.000 -0.115 0.000 0.834 22 D CB -0.437 40.274 40.800 -0.148 0.000 0.956 22 D HN 0.071 nan 8.370 nan 0.000 0.448 23 V N 1.383 121.248 119.914 -0.082 0.000 2.295 23 V HA -0.240 3.929 4.120 0.082 0.000 0.246 23 V C 2.534 178.598 176.094 -0.051 0.000 1.049 23 V CA 1.852 64.107 62.300 -0.075 0.000 1.024 23 V CB -0.855 30.906 31.823 -0.102 0.000 0.648 23 V HN 0.199 nan 8.190 nan 0.000 0.447 24 A N 0.310 123.104 122.820 -0.043 0.000 1.902 24 A HA -0.236 4.133 4.320 0.082 0.000 0.217 24 A C 2.081 179.669 177.584 0.007 0.000 1.181 24 A CA 2.082 54.105 52.037 -0.023 0.000 0.623 24 A CB -0.664 18.321 19.000 -0.025 0.000 0.818 24 A HN 0.586 nan 8.150 nan 0.000 0.443 25 N N 0.042 118.761 118.700 0.032 0.000 2.142 25 N HA -0.076 4.713 4.740 0.082 0.000 0.186 25 N C 1.647 177.285 175.510 0.212 0.000 1.023 25 N CA 1.444 54.562 53.050 0.114 0.000 0.852 25 N CB -0.437 38.145 38.487 0.158 0.000 0.998 25 N HN 0.566 nan 8.380 nan 0.000 0.424 26 I N 1.323 121.993 120.570 0.166 0.000 2.179 26 I HA -0.259 3.960 4.170 0.082 0.000 0.242 26 I C 1.695 177.844 176.117 0.054 0.000 1.088 26 I CA 0.918 62.323 61.300 0.175 0.000 1.357 26 I CB -0.219 37.797 38.000 0.027 0.000 1.051 26 I HN 0.091 nan 8.210 nan 0.000 0.409 27 N N 1.072 119.765 118.700 -0.012 0.000 2.120 27 N HA -0.146 4.643 4.740 0.082 0.000 0.188 27 N C 1.883 177.385 175.510 -0.014 0.000 1.024 27 N CA 1.653 54.673 53.050 -0.049 0.000 0.852 27 N CB -0.482 37.978 38.487 -0.044 0.000 1.003 27 N HN 0.369 nan 8.380 nan 0.000 0.424 28 A N 0.917 123.741 122.820 0.007 0.000 1.877 28 A HA -0.098 4.271 4.320 0.082 0.000 0.216 28 A C 2.269 179.856 177.584 0.005 0.000 1.186 28 A CA 1.072 53.112 52.037 0.006 0.000 0.620 28 A CB -0.805 18.195 19.000 0.000 0.000 0.822 28 A HN 0.233 nan 8.150 nan 0.000 0.443 29 L N 0.125 121.340 121.223 -0.014 0.000 2.093 29 L HA -0.119 4.270 4.340 0.082 0.000 0.208 29 L C 1.787 178.727 176.870 0.117 0.000 1.085 29 L CA 1.930 56.749 54.840 -0.034 0.000 0.755 29 L CB -0.602 41.298 42.059 -0.264 0.000 0.904 29 L HN 0.309 nan 8.230 nan 0.000 0.435 30 N N -0.181 118.583 118.700 0.106 0.000 2.331 30 N HA -0.138 4.651 4.740 0.082 0.000 0.180 30 N C 1.545 177.176 175.510 0.202 0.000 1.019 30 N CA 1.016 54.163 53.050 0.163 0.000 0.881 30 N CB 0.004 38.340 38.487 -0.251 0.000 0.972 30 N HN 0.529 nan 8.380 nan 0.000 0.435 31 E N -0.081 120.182 120.200 0.104 0.000 2.442 31 E HA 0.018 4.417 4.350 0.082 0.000 0.195 31 E C 0.629 177.269 176.600 0.067 0.000 1.030 31 E CA -0.046 56.413 56.400 0.098 0.000 0.869 31 E CB 0.267 30.004 29.700 0.061 0.000 0.857 31 E HN 0.261 nan 8.360 nan 0.000 0.505 32 S N 0.378 116.121 115.700 0.072 0.000 2.686 32 S HA 0.594 5.113 4.470 0.082 0.000 0.270 32 S C 0.780 175.388 174.600 0.013 0.000 1.194 32 S CA -0.548 57.680 58.200 0.047 0.000 0.990 32 S CB 1.319 64.557 63.200 0.063 0.000 1.029 32 S HN 0.146 nan 8.310 nan 0.000 0.560 50 D N 0.717 121.154 120.400 0.061 0.000 2.372 50 D HA 0.134 4.823 4.640 0.082 0.000 0.243 50 D C 0.804 177.142 176.300 0.063 0.000 1.121 50 D CA -0.072 53.939 54.000 0.018 0.000 0.898 50 D CB 1.199 41.989 40.800 -0.017 0.000 1.202 50 D HN 0.100 nan 8.370 nan 0.000 0.428 51 R N 1.485 121.938 120.500 -0.078 0.000 2.491 51 R HA 0.241 4.630 4.340 0.082 0.000 0.283 51 R C -1.338 174.960 176.300 -0.003 0.000 1.072 51 R CA -0.228 55.843 56.100 -0.048 0.000 1.048 51 R CB 0.369 30.433 30.300 -0.394 0.000 0.983 51 R HN 0.261 nan 8.270 nan 0.000 0.450 52 V N 3.854 123.808 119.914 0.066 0.000 2.495 52 V HA 0.186 4.355 4.120 0.082 0.000 0.298 52 V C -0.103 176.096 176.094 0.175 0.000 1.031 52 V CA -0.693 61.648 62.300 0.068 0.000 0.871 52 V CB 2.112 33.928 31.823 -0.011 0.000 0.988 52 V HN 0.832 nan 8.190 nan 0.000 0.432 53 T N 7.536 122.148 114.554 0.097 0.000 2.752 53 T HA 0.262 4.662 4.350 0.082 0.000 0.295 53 T C -2.331 172.414 174.700 0.076 0.000 0.923 53 T CA -0.682 61.459 62.100 0.068 0.000 1.112 53 T CB 0.677 69.544 68.868 -0.001 0.000 0.884 53 T HN 0.461 nan 8.240 nan 0.000 0.525 54 P HA 0.165 nan 4.420 nan 0.000 0.267 54 P C -2.262 175.010 177.300 -0.048 0.000 1.200 54 P CA -1.236 61.853 63.100 -0.018 0.000 0.772 54 P CB -0.279 31.297 31.700 -0.207 0.000 0.855 55 P HA 0.118 nan 4.420 nan 0.000 0.274 55 P C -0.630 176.624 177.300 -0.077 0.000 1.256 55 P CA -0.344 62.726 63.100 -0.049 0.000 0.795 55 P CB 0.439 32.120 31.700 -0.030 0.000 1.038 56 A N 1.501 124.275 122.820 -0.077 0.000 2.498 56 A HA 0.124 4.493 4.320 0.082 0.000 0.239 56 A C 0.406 177.943 177.584 -0.077 0.000 1.068 56 A CA 0.116 52.101 52.037 -0.086 0.000 0.766 56 A CB -0.398 18.556 19.000 -0.077 0.000 1.003 56 A HN 0.440 nan 8.150 nan 0.000 0.497 57 E N 2.531 122.680 120.200 -0.085 0.000 2.133 57 E HA 0.360 4.759 4.350 0.082 0.000 0.274 57 E C -2.592 173.967 176.600 -0.069 0.000 0.930 57 E CA -1.909 54.444 56.400 -0.080 0.000 0.770 57 E CB 1.116 30.758 29.700 -0.097 0.000 1.104 57 E HN 0.373 nan 8.360 nan 0.000 0.403 58 P HA 0.054 nan 4.420 nan 0.000 0.267 58 P C 1.018 178.286 177.300 -0.054 0.000 1.200 58 P CA -0.029 63.041 63.100 -0.051 0.000 0.772 58 P CB 0.749 32.422 31.700 -0.044 0.000 0.855 59 L N 1.633 122.828 121.223 -0.046 0.000 2.131 59 L HA -0.178 4.211 4.340 0.082 0.000 0.210 59 L C 1.635 178.478 176.870 -0.046 0.000 1.092 59 L CA 1.675 56.488 54.840 -0.045 0.000 0.759 59 L CB -0.701 41.337 42.059 -0.036 0.000 0.903 59 L HN 0.482 nan 8.230 nan 0.000 0.435 60 D N -0.231 120.146 120.400 -0.039 0.000 2.349 60 D HA -0.133 4.556 4.640 0.082 0.000 0.224 60 D C 1.089 177.368 176.300 -0.035 0.000 1.029 60 D CA 0.014 53.996 54.000 -0.031 0.000 0.879 60 D CB -0.180 40.606 40.800 -0.023 0.000 0.906 60 D HN 0.128 nan 8.370 nan 0.000 0.528 61 R N 0.666 121.134 120.500 -0.053 0.000 2.205 61 R HA 0.183 4.572 4.340 0.082 0.000 0.342 61 R C -0.113 176.128 176.300 -0.098 0.000 1.058 61 R CA -0.625 55.437 56.100 -0.064 0.000 0.904 61 R CB 0.279 30.537 30.300 -0.069 0.000 1.089 61 R HN -0.099 nan 8.270 nan 0.000 0.471 62 M N 5.286 124.840 119.600 -0.076 0.000 2.243 62 M HA 0.232 4.761 4.480 0.082 0.000 0.341 62 M C -1.959 174.208 176.300 -0.220 0.000 1.130 62 M CA -2.723 52.511 55.300 -0.110 0.000 1.162 62 M CB 0.282 32.900 32.600 0.030 0.000 1.497 62 M HN 0.432 nan 8.290 nan 0.000 0.456 63 P HA 0.081 nan 4.420 nan 0.000 0.271 63 P C -0.830 176.308 177.300 -0.271 0.000 1.218 63 P CA -0.178 62.576 63.100 -0.577 0.000 0.780 63 P CB 0.412 31.365 31.700 -1.244 0.000 0.901 64 D N 2.980 123.322 120.400 -0.096 0.000 2.382 64 D HA 0.117 4.806 4.640 0.082 0.000 0.245 64 D C -1.963 174.498 176.300 0.268 0.000 1.120 64 D CA -1.100 52.944 54.000 0.073 0.000 0.890 64 D CB -0.322 40.502 40.800 0.041 0.000 1.201 64 D HN 0.253 nan 8.370 nan 0.000 0.433 65 P HA 0.065 nan 4.420 nan 0.000 0.268 65 P C -0.874 176.670 177.300 0.406 0.000 1.205 65 P CA 0.062 63.398 63.100 0.393 0.000 0.771 65 P CB 0.140 31.981 31.700 0.235 0.000 0.858 66 Y N -0.001 120.406 120.300 0.178 0.000 2.581 66 Y HA 0.691 5.275 4.550 0.057 0.000 0.337 66 Y C -0.887 175.086 175.900 0.122 0.000 1.108 66 Y CA -1.529 56.646 58.100 0.125 0.000 1.033 66 Y CB 1.444 39.968 38.460 0.106 0.000 1.318 66 Y HN 0.525 nan 8.280 nan 0.000 0.459 67 R N 1.635 122.185 120.500 0.084 0.000 2.795 67 R HA 0.775 5.164 4.340 0.082 0.000 0.275 67 R C -3.189 173.147 176.300 0.061 0.000 0.981 67 R CA -1.980 54.115 56.100 -0.008 0.000 0.917 67 R CB 2.367 32.673 30.300 0.011 0.000 1.202 67 R HN 0.505 nan 8.270 nan 0.000 0.469 68 P HA 0.096 nan 4.420 nan 0.000 0.274 68 P C -0.914 176.433 177.300 0.078 0.000 1.231 68 P CA -0.352 62.805 63.100 0.096 0.000 0.790 68 P CB 1.395 33.150 31.700 0.091 0.000 0.951 69 S N 1.385 117.159 115.700 0.124 0.000 2.614 69 S HA 0.422 4.941 4.470 0.082 0.000 0.288 69 S C -0.899 173.825 174.600 0.205 0.000 1.137 69 S CA -0.426 57.833 58.200 0.098 0.000 0.992 69 S CB -0.124 63.198 63.200 0.204 0.000 1.026 69 S HN 0.393 nan 8.310 nan 0.000 0.486 70 Y N 2.369 122.728 120.300 0.099 0.000 3.491 70 Y HA -0.282 4.311 4.550 0.071 0.000 0.215 70 Y C 1.489 177.462 175.900 0.122 0.000 1.219 70 Y CA 1.400 59.559 58.100 0.097 0.000 1.485 70 Y CB -1.610 36.899 38.460 0.083 0.000 1.450 70 Y HN 1.334 nan 8.280 nan 0.000 0.603 71 G N -0.590 108.336 108.800 0.210 0.000 2.194 71 G HA2 -0.280 3.729 3.960 0.082 0.000 0.236 71 G HA3 -0.280 3.729 3.960 0.082 0.000 0.236 71 G C 0.087 175.148 174.900 0.268 0.000 0.987 71 G CA -0.055 45.178 45.100 0.222 0.000 0.635 71 G HN 0.790 nan 8.290 nan 0.000 0.520 72 R N -0.388 120.282 120.500 0.283 0.000 2.673 72 R HA 0.838 5.227 4.340 0.082 0.000 0.281 72 R C -0.509 175.960 176.300 0.282 0.000 0.991 72 R CA -0.169 56.131 56.100 0.333 0.000 0.896 72 R CB 1.684 32.245 30.300 0.435 0.000 1.201 72 R HN 1.010 nan 8.270 nan 0.000 0.457 73 A N 2.026 125.011 122.820 0.276 0.000 2.337 73 A HA 0.655 5.024 4.320 0.082 0.000 0.331 73 A C -1.006 176.703 177.584 0.208 0.000 1.137 73 A CA -0.611 51.587 52.037 0.269 0.000 0.807 73 A CB 1.389 20.536 19.000 0.246 0.000 1.250 73 A HN 0.886 nan 8.150 nan 0.000 0.468 74 E N -0.228 120.050 120.200 0.130 0.000 2.343 74 E HA 0.693 5.092 4.350 0.082 0.000 0.278 74 E C -0.837 175.583 176.600 -0.300 0.000 0.910 74 E CA -0.470 55.751 56.400 -0.299 0.000 0.757 74 E CB 1.697 30.751 29.700 -1.077 0.000 1.218 74 E HN 0.458 nan 8.360 nan 0.000 0.435 75 T N 1.242 115.505 114.554 -0.484 0.000 2.900 75 T HA 0.398 4.797 4.350 0.082 0.000 0.303 75 T C -1.106 173.260 174.700 -0.558 0.000 1.142 75 T CA -0.679 61.041 62.100 -0.633 0.000 1.007 75 T CB 1.589 69.705 68.868 -1.252 0.000 1.156 75 T HN 0.661 nan 8.240 nan 0.000 0.490 76 V N 5.089 124.567 119.914 -0.727 0.000 2.901 76 V HA 0.119 4.288 4.120 0.082 0.000 0.307 76 V C 1.803 177.642 176.094 -0.426 0.000 1.084 76 V CA 0.911 62.678 62.300 -0.889 0.000 1.184 76 V CB 1.335 32.789 31.823 -0.615 0.000 0.941 76 V HN 0.863 nan 8.190 nan 0.000 0.493 77 V N 6.335 126.050 119.914 -0.333 0.000 2.380 77 V HA -0.216 3.954 4.120 0.082 0.000 0.251 77 V C 2.080 178.064 176.094 -0.184 0.000 1.063 77 V CA 2.751 64.917 62.300 -0.224 0.000 1.055 77 V CB -0.689 30.947 31.823 -0.311 0.000 0.657 77 V HN 1.051 nan 8.190 nan 0.000 0.455 78 N N 0.622 119.194 118.700 -0.213 0.000 2.120 78 N HA -0.202 4.587 4.740 0.082 0.000 0.188 78 N C 1.705 177.124 175.510 -0.152 0.000 1.024 78 N CA 1.822 54.773 53.050 -0.166 0.000 0.852 78 N CB -0.566 37.846 38.487 -0.125 0.000 1.003 78 N HN 0.548 nan 8.380 nan 0.000 0.424 79 N N 0.553 119.149 118.700 -0.172 0.000 2.244 79 N HA -0.145 4.644 4.740 0.082 0.000 0.183 79 N C 1.612 177.024 175.510 -0.163 0.000 1.016 79 N CA 0.629 53.566 53.050 -0.189 0.000 0.866 79 N CB -0.274 38.074 38.487 -0.232 0.000 0.980 79 N HN 0.232 nan 8.380 nan 0.000 0.430 80 Y N 0.935 121.104 120.300 -0.218 0.000 2.181 80 Y HA -0.039 4.557 4.550 0.076 0.000 0.288 80 Y C 1.930 177.803 175.900 -0.046 0.000 1.146 80 Y CA 1.399 59.435 58.100 -0.107 0.000 1.164 80 Y CB -0.297 38.109 38.460 -0.090 0.000 0.982 80 Y HN 0.085 nan 8.280 nan 0.000 0.515 81 I N -0.057 120.458 120.570 -0.091 0.000 2.194 81 I HA -0.406 3.813 4.170 0.082 0.000 0.246 81 I C 2.422 178.452 176.117 -0.145 0.000 1.093 81 I CA 1.706 62.923 61.300 -0.138 0.000 1.355 81 I CB -0.407 37.501 38.000 -0.154 0.000 1.046 81 I HN 0.207 nan 8.210 nan 0.000 0.413 82 R N 0.656 121.034 120.500 -0.203 0.000 2.073 82 R HA -0.215 4.174 4.340 0.082 0.000 0.234 82 R C 2.349 178.422 176.300 -0.379 0.000 1.134 82 R CA 1.589 57.535 56.100 -0.258 0.000 0.952 82 R CB -0.406 29.720 30.300 -0.290 0.000 0.850 82 R HN 0.323 nan 8.270 nan 0.000 0.433 83 K N 0.197 120.306 120.400 -0.484 0.000 2.026 83 K HA -0.221 4.148 4.320 0.082 0.000 0.208 83 K C 1.931 178.234 176.600 -0.495 0.000 1.048 83 K CA 1.615 57.539 56.287 -0.604 0.000 0.929 83 K CB -0.269 31.975 32.500 -0.425 0.000 0.713 83 K HN 0.222 nan 8.250 nan 0.000 0.439 84 W N 2.020 122.931 121.300 -0.649 0.000 2.338 84 W HA -0.227 4.480 4.660 0.078 0.000 0.304 84 W C 1.991 178.322 176.519 -0.312 0.000 1.212 84 W CA 1.848 58.932 57.345 -0.436 0.000 1.264 84 W CB 0.015 29.276 29.460 -0.333 0.000 1.142 84 W HN 0.233 nan 8.180 nan 0.000 0.512 85 Q N -0.652 119.186 119.800 0.064 0.000 2.119 85 Q HA -0.259 4.130 4.340 0.082 0.000 0.201 85 Q C 2.244 178.170 176.000 -0.122 0.000 0.972 85 Q CA 1.372 57.186 55.803 0.018 0.000 0.847 85 Q CB -0.415 28.347 28.738 0.041 0.000 0.903 85 Q HN 0.308 nan 8.270 nan 0.000 0.433 86 Q N -0.401 119.287 119.800 -0.186 0.000 2.084 86 Q HA -0.089 4.300 4.340 0.082 0.000 0.202 86 Q C 2.027 177.981 176.000 -0.077 0.000 0.978 86 Q CA 1.222 56.968 55.803 -0.096 0.000 0.844 86 Q CB -0.026 28.654 28.738 -0.096 0.000 0.898 86 Q HN 0.260 nan 8.270 nan 0.000 0.426 87 V N -1.589 118.069 119.914 -0.427 0.000 2.840 87 V HA -0.045 4.124 4.120 0.082 0.000 0.234 87 V C 1.457 176.947 176.094 -1.007 0.000 1.159 87 V CA 0.521 62.403 62.300 -0.696 0.000 1.194 87 V CB -0.426 30.956 31.823 -0.735 0.000 0.971 87 V HN 0.093 nan 8.190 nan 0.000 0.494 88 Y N 1.424 121.243 120.300 -0.801 0.000 2.544 88 Y HA 0.028 4.625 4.550 0.079 0.000 0.286 88 Y C 2.673 177.824 175.900 -1.250 0.000 1.141 88 Y CA 0.504 58.009 58.100 -0.991 0.000 1.299 88 Y CB -0.889 36.909 38.460 -1.103 0.000 1.030 88 Y HN 0.395 nan 8.280 nan 0.000 0.543 89 S N -1.165 113.852 115.700 -1.138 0.000 2.522 89 S HA -0.073 4.446 4.470 0.082 0.000 0.227 89 S C 0.335 174.749 174.600 -0.310 0.000 0.986 89 S CA -0.135 57.492 58.200 -0.954 0.000 0.929 89 S CB -1.123 61.788 63.200 -0.483 0.000 0.769 89 S HN 0.527 nan 8.310 nan 0.000 0.529 90 H N 1.787 120.679 119.070 -0.297 0.000 3.034 90 H HA 0.250 4.855 4.556 0.082 0.000 0.324 90 H C 0.185 175.471 175.328 -0.070 0.000 1.015 90 H CA -0.201 55.763 56.048 -0.140 0.000 1.429 90 H CB 0.363 30.074 29.762 -0.085 0.000 1.429 90 H HN 0.181 nan 8.280 nan 0.000 0.585 91 R N 2.637 123.191 120.500 0.089 0.000 2.409 91 R HA 0.063 4.452 4.340 0.082 0.000 0.313 91 R C -0.605 175.756 176.300 0.101 0.000 0.953 91 R CA -0.677 55.491 56.100 0.114 0.000 0.849 91 R CB 1.333 31.673 30.300 0.066 0.000 1.171 91 R HN 0.850 nan 8.270 nan 0.000 0.458 92 D N 2.205 122.683 120.400 0.130 0.000 2.708 92 D HA -0.206 4.483 4.640 0.082 0.000 0.236 92 D C 0.850 177.178 176.300 0.047 0.000 1.146 92 D CA 1.690 55.741 54.000 0.085 0.000 0.662 92 D CB -0.566 40.275 40.800 0.068 0.000 1.059 92 D HN 1.127 nan 8.370 nan 0.000 0.428 93 G N -1.629 107.206 108.800 0.057 0.000 2.179 93 G HA2 -0.233 3.776 3.960 0.082 0.000 0.260 93 G HA3 -0.233 3.776 3.960 0.082 0.000 0.260 93 G C 0.438 175.244 174.900 -0.157 0.000 0.977 93 G CA 1.077 46.173 45.100 -0.007 0.000 0.641 93 G HN 0.944 nan 8.290 nan 0.000 0.533 94 R N 0.588 121.015 120.500 -0.121 0.000 2.437 94 R HA 0.788 5.177 4.340 0.082 0.000 0.310 94 R C 0.381 176.577 176.300 -0.172 0.000 0.955 94 R CA -0.009 55.982 56.100 -0.182 0.000 0.851 94 R CB 0.501 30.747 30.300 -0.089 0.000 1.161 94 R HN 0.518 nan 8.270 nan 0.000 0.446 95 K N 1.415 121.668 120.400 -0.246 0.000 2.440 95 K HA 0.155 4.524 4.320 0.082 0.000 0.270 95 K C -0.328 176.248 176.600 -0.040 0.000 0.980 95 K CA 0.698 56.937 56.287 -0.081 0.000 0.953 95 K CB 0.452 32.905 32.500 -0.079 0.000 0.925 95 K HN 0.710 nan 8.250 nan 0.000 0.497 96 Q N 0.724 120.519 119.800 -0.009 0.000 2.377 96 Q HA 0.132 4.521 4.340 0.082 0.000 0.279 96 Q C -1.385 174.640 176.000 0.043 0.000 1.049 96 Q CA -0.696 55.107 55.803 0.000 0.000 0.825 96 Q CB 2.402 31.137 28.738 -0.006 0.000 1.401 96 Q HN 0.411 nan 8.270 nan 0.000 0.404 97 Q N 1.397 121.208 119.800 0.019 0.000 2.349 97 Q HA 0.069 4.458 4.340 0.082 0.000 0.287 97 Q C -0.414 175.617 176.000 0.051 0.000 1.044 97 Q CA 0.453 56.269 55.803 0.021 0.000 0.918 97 Q CB 0.662 29.382 28.738 -0.031 0.000 1.242 97 Q HN 0.559 nan 8.270 nan 0.000 0.405 98 M N 3.091 122.721 119.600 0.050 0.000 2.303 98 M HA -0.001 4.528 4.480 0.082 0.000 0.350 98 M C 0.182 176.355 176.300 -0.211 0.000 1.518 98 M CA 0.054 55.270 55.300 -0.140 0.000 1.070 98 M CB 0.394 32.756 32.600 -0.396 0.000 1.910 98 M HN 0.700 nan 8.290 nan 0.000 0.458 99 T N 0.882 115.282 114.554 -0.256 0.000 2.802 99 T HA 0.054 4.453 4.350 0.082 0.000 0.305 99 T C 1.014 175.526 174.700 -0.314 0.000 1.053 99 T CA -0.538 61.407 62.100 -0.259 0.000 1.058 99 T CB 0.928 69.626 68.868 -0.282 0.000 0.988 99 T HN 0.788 nan 8.240 nan 0.000 0.539 100 E N 0.423 120.467 120.200 -0.260 0.000 2.058 100 E HA -0.238 4.161 4.350 0.082 0.000 0.194 100 E C 1.872 178.257 176.600 -0.359 0.000 0.997 100 E CA 1.863 58.112 56.400 -0.252 0.000 0.801 100 E CB -0.283 29.310 29.700 -0.179 0.000 0.746 100 E HN 0.928 nan 8.360 nan 0.000 0.450 101 E N -0.068 119.856 120.200 -0.460 0.000 2.110 101 E HA -0.218 4.181 4.350 0.082 0.000 0.193 101 E C 2.196 178.083 176.600 -1.188 0.000 0.988 101 E CA 1.155 57.118 56.400 -0.728 0.000 0.804 101 E CB 0.055 29.321 29.700 -0.723 0.000 0.745 101 E HN 0.345 nan 8.360 nan 0.000 0.458 102 Q N -0.228 118.968 119.800 -1.007 0.000 2.079 102 Q HA -0.107 4.282 4.340 0.082 0.000 0.200 102 Q C 2.270 177.897 176.000 -0.622 0.000 0.974 102 Q CA 1.077 56.313 55.803 -0.944 0.000 0.840 102 Q CB 0.004 28.303 28.738 -0.732 0.000 0.898 102 Q HN 0.177 nan 8.270 nan 0.000 0.430 103 R N 0.485 120.694 120.500 -0.485 0.000 2.096 103 R HA -0.156 4.233 4.340 0.082 0.000 0.235 103 R C 2.142 178.305 176.300 -0.227 0.000 1.127 103 R CA 1.236 57.139 56.100 -0.328 0.000 0.968 103 R CB -0.119 30.026 30.300 -0.258 0.000 0.861 103 R HN 0.350 nan 8.270 nan 0.000 0.440 104 E N 0.119 120.161 120.200 -0.262 0.000 2.051 104 E HA -0.203 4.196 4.350 0.082 0.000 0.192 104 E C 1.505 178.121 176.600 0.026 0.000 0.991 104 E CA 1.140 57.479 56.400 -0.102 0.000 0.799 104 E CB 0.006 29.621 29.700 -0.142 0.000 0.748 104 E HN 0.295 nan 8.360 nan 0.000 0.449 105 W N 0.748 121.765 121.300 -0.473 0.000 2.335 105 W HA -0.176 4.532 4.660 0.080 0.000 0.311 105 W C 2.303 178.657 176.519 -0.276 0.000 1.213 105 W CA 0.455 57.296 57.345 -0.840 0.000 1.274 105 W CB -1.456 27.136 29.460 -1.446 0.000 1.148 105 W HN 0.256 nan 8.180 nan 0.000 0.498 106 L N 1.653 122.860 121.223 -0.027 0.000 2.043 106 L HA -0.244 4.145 4.340 0.082 0.000 0.212 106 L C 2.625 179.556 176.870 0.102 0.000 1.075 106 L CA 2.728 57.556 54.840 -0.019 0.000 0.752 106 L CB -1.264 40.694 42.059 -0.168 0.000 0.891 106 L HN 0.038 nan 8.230 nan 0.000 0.432 107 S N -2.129 113.648 115.700 0.129 0.000 2.500 107 S HA -0.221 4.298 4.470 0.082 0.000 0.239 107 S C 1.804 176.581 174.600 0.296 0.000 0.989 107 S CA 0.804 59.115 58.200 0.184 0.000 0.951 107 S CB -1.001 62.290 63.200 0.152 0.000 0.759 107 S HN 0.561 nan 8.310 nan 0.000 0.523 108 Y N 2.582 123.015 120.300 0.223 0.000 2.571 108 Y HA 0.302 4.901 4.550 0.081 0.000 0.294 108 Y C 2.049 178.157 175.900 0.346 0.000 1.141 108 Y CA 0.111 58.397 58.100 0.310 0.000 1.308 108 Y CB -0.531 38.167 38.460 0.397 0.000 1.002 108 Y HN 0.589 nan 8.280 nan 0.000 0.551 109 G N -0.772 108.263 108.800 0.390 0.000 2.709 109 G HA2 -0.320 3.689 3.960 0.082 0.000 0.228 109 G HA3 -0.320 3.689 3.960 0.082 0.000 0.228 109 G C 1.343 176.415 174.900 0.288 0.000 1.215 109 G CA -0.318 44.963 45.100 0.302 0.000 1.003 109 G HN 0.236 nan 8.290 nan 0.000 0.584 110 C N -0.298 119.208 119.300 0.343 0.000 2.336 110 C HA -0.020 4.489 4.460 0.082 0.000 0.272 110 C C 2.829 178.031 174.990 0.353 0.000 1.160 110 C CA 2.048 61.314 59.018 0.414 0.000 1.783 110 C CB -1.702 26.354 27.740 0.526 0.000 2.050 110 C HN 1.068 nan 8.230 nan 0.000 0.443 111 V N 1.552 121.655 119.914 0.315 0.000 2.871 111 V HA 0.101 4.270 4.120 0.082 0.000 0.256 111 V C 2.432 178.481 176.094 -0.075 0.000 1.082 111 V CA 2.047 64.277 62.300 -0.118 0.000 1.105 111 V CB -0.854 30.824 31.823 -0.241 0.000 0.713 111 V HN 0.622 nan 8.190 nan 0.000 0.473 112 G N -0.225 108.672 108.800 0.162 0.000 2.440 112 G HA2 -0.213 3.796 3.960 0.082 0.000 0.218 112 G HA3 -0.213 3.796 3.960 0.082 0.000 0.218 112 G C 1.638 176.554 174.900 0.026 0.000 1.154 112 G CA 1.331 46.536 45.100 0.175 0.000 0.767 112 G HN 0.420 nan 8.290 nan 0.000 0.552 113 V N 0.860 120.766 119.914 -0.013 0.000 2.287 113 V HA -0.199 3.970 4.120 0.082 0.000 0.248 113 V C 3.135 179.097 176.094 -0.219 0.000 1.053 113 V CA 2.399 64.643 62.300 -0.093 0.000 1.027 113 V CB -0.981 30.821 31.823 -0.035 0.000 0.646 113 V HN 0.386 nan 8.190 nan 0.000 0.447 114 T N -1.390 113.051 114.554 -0.189 0.000 2.821 114 T HA -0.192 4.207 4.350 0.082 0.000 0.267 114 T C 1.505 176.018 174.700 -0.311 0.000 1.046 114 T CA 1.454 63.384 62.100 -0.284 0.000 1.139 114 T CB -0.313 68.301 68.868 -0.424 0.000 0.871 114 T HN 0.645 nan 8.240 nan 0.000 0.454 115 W N 2.824 123.828 121.300 -0.494 0.000 2.354 115 W HA -0.166 4.542 4.660 0.081 0.000 0.315 115 W C 2.373 178.741 176.519 -0.253 0.000 1.206 115 W CA 1.344 58.397 57.345 -0.486 0.000 1.290 115 W CB -1.196 27.943 29.460 -0.536 0.000 1.152 115 W HN 0.190 nan 8.180 nan 0.000 0.489 116 V N 0.611 120.568 119.914 0.072 0.000 2.287 116 V HA -0.297 3.872 4.120 0.082 0.000 0.248 116 V C 2.047 178.136 176.094 -0.009 0.000 1.053 116 V CA 2.519 64.854 62.300 0.058 0.000 1.027 116 V CB -1.375 30.322 31.823 -0.209 0.000 0.646 116 V HN 0.087 nan 8.190 nan 0.000 0.447 117 N N 1.511 120.057 118.700 -0.258 0.000 2.244 117 N HA -0.093 4.696 4.740 0.082 0.000 0.183 117 N C 2.040 177.471 175.510 -0.132 0.000 1.016 117 N CA 1.982 54.767 53.050 -0.443 0.000 0.866 117 N CB -0.333 37.227 38.487 -1.544 0.000 0.980 117 N HN 0.845 nan 8.380 nan 0.000 0.430 118 S N -1.556 114.130 115.700 -0.024 0.000 2.492 118 S HA 0.244 4.763 4.470 0.082 0.000 0.218 118 S C 1.486 176.375 174.600 0.482 0.000 1.016 118 S CA 0.548 58.948 58.200 0.333 0.000 0.916 118 S CB 0.273 63.645 63.200 0.287 0.000 0.791 118 S HN 0.348 nan 8.310 nan 0.000 0.513 119 G N 0.739 109.773 108.800 0.390 0.000 2.148 119 G HA2 -0.278 3.731 3.960 0.082 0.000 0.254 119 G HA3 -0.278 3.731 3.960 0.082 0.000 0.254 119 G C -0.241 174.823 174.900 0.273 0.000 0.981 119 G CA 0.480 45.861 45.100 0.469 0.000 0.670 119 G HN 0.870 nan 8.290 nan 0.000 0.528 120 Q N -1.449 118.425 119.800 0.123 0.000 2.377 120 Q HA 0.524 4.913 4.340 0.082 0.000 0.279 120 Q C -0.937 174.812 176.000 -0.418 0.000 1.049 120 Q CA -1.160 54.607 55.803 -0.060 0.000 0.825 120 Q CB 1.506 30.254 28.738 0.017 0.000 1.401 120 Q HN 0.363 nan 8.270 nan 0.000 0.404 121 Y N 4.648 124.362 120.300 -0.976 0.000 2.632 121 Y HA 0.146 4.745 4.550 0.082 0.000 0.329 121 Y C -1.928 173.552 175.900 -0.700 0.000 1.174 121 Y CA -0.928 56.344 58.100 -1.380 0.000 1.469 121 Y CB 0.708 38.264 38.460 -1.508 0.000 1.242 121 Y HN 0.407 nan 8.280 nan 0.000 0.540 122 P HA -0.051 nan 4.420 nan 0.000 0.262 122 P C 0.394 177.598 177.300 -0.160 0.000 1.199 122 P CA 0.412 63.203 63.100 -0.514 0.000 0.763 122 P CB 0.815 32.029 31.700 -0.810 0.000 0.790 123 T N -0.821 113.731 114.554 -0.004 0.000 3.009 123 T HA -0.070 4.329 4.350 0.082 0.000 0.258 123 T C 0.876 175.603 174.700 0.045 0.000 1.063 123 T CA 0.258 62.376 62.100 0.031 0.000 1.139 123 T CB -0.652 68.236 68.868 0.034 0.000 0.890 123 T HN 0.396 nan 8.240 nan 0.000 0.471 124 N N 0.531 119.292 118.700 0.102 0.000 2.753 124 N HA -0.225 4.564 4.740 0.082 0.000 0.251 124 N C 1.188 176.693 175.510 -0.008 0.000 1.097 124 N CA 1.220 54.299 53.050 0.050 0.000 0.786 124 N CB -1.790 36.692 38.487 -0.009 0.000 1.137 124 N HN 0.766 nan 8.380 nan 0.000 0.566 125 R N 0.272 120.782 120.500 0.016 0.000 2.073 125 R HA 0.092 4.482 4.340 0.082 0.000 0.234 125 R C 1.353 177.644 176.300 -0.014 0.000 1.134 125 R CA 1.673 57.778 56.100 0.007 0.000 0.952 125 R CB -0.468 29.851 30.300 0.031 0.000 0.850 125 R HN 0.229 nan 8.270 nan 0.000 0.433 126 L N 0.632 121.852 121.223 -0.004 0.000 2.270 126 L HA 0.694 5.083 4.340 0.082 0.000 0.286 126 L C -0.326 176.497 176.870 -0.080 0.000 1.059 126 L CA -1.168 53.655 54.840 -0.028 0.000 0.839 126 L CB 0.852 42.965 42.059 0.090 0.000 1.221 126 L HN 0.495 nan 8.230 nan 0.000 0.431 127 A N 4.520 127.198 122.820 -0.236 0.000 2.449 127 A HA 0.835 5.204 4.320 0.082 0.000 0.302 127 A C -1.488 175.892 177.584 -0.340 0.000 1.048 127 A CA -0.405 51.544 52.037 -0.147 0.000 0.708 127 A CB 0.847 19.806 19.000 -0.067 0.000 1.274 127 A HN 0.485 nan 8.150 nan 0.000 0.410 128 F N 0.504 120.532 119.950 0.129 0.000 2.577 128 F HA 0.841 5.417 4.527 0.081 0.000 0.318 128 F C 0.524 176.479 175.800 0.259 0.000 1.065 128 F CA 0.016 58.110 58.000 0.157 0.000 0.929 128 F CB 2.639 41.708 39.000 0.115 0.000 1.237 128 F HN 0.911 nan 8.300 nan 0.000 0.468 129 A N 0.831 123.911 122.820 0.432 0.000 2.599 129 A HA 0.737 5.106 4.320 0.082 0.000 0.290 129 A C -1.507 176.290 177.584 0.354 0.000 1.101 129 A CA -0.722 51.579 52.037 0.441 0.000 0.674 129 A CB 1.703 20.998 19.000 0.493 0.000 1.277 129 A HN 0.607 nan 8.150 nan 0.000 0.419 130 S N -0.068 115.845 115.700 0.354 0.000 2.519 130 S HA 0.747 5.266 4.470 0.082 0.000 0.309 130 S C -1.625 173.095 174.600 0.200 0.000 1.100 130 S CA -0.332 58.001 58.200 0.222 0.000 1.059 130 S CB 0.493 63.777 63.200 0.139 0.000 1.008 130 S HN 1.232 nan 8.310 nan 0.000 0.478 131 F N 3.952 123.823 119.950 -0.132 0.000 2.539 131 F HA 0.439 5.015 4.527 0.081 0.000 0.318 131 F C -0.620 175.044 175.800 -0.226 0.000 1.135 131 F CA -0.811 56.957 58.000 -0.386 0.000 0.915 131 F CB 1.578 40.189 39.000 -0.648 0.000 1.176 131 F HN 0.531 nan 8.300 nan 0.000 0.440 132 D N 4.707 124.687 120.400 -0.701 0.000 2.468 132 D HA 0.078 4.767 4.640 0.082 0.000 0.218 132 D C 1.008 176.993 176.300 -0.525 0.000 1.155 132 D CA 0.208 53.938 54.000 -0.450 0.000 0.924 132 D CB 0.925 41.530 40.800 -0.325 0.000 1.029 132 D HN 0.736 nan 8.370 nan 0.000 0.515 133 E N 2.507 122.605 120.200 -0.172 0.000 2.118 133 E HA -0.197 4.202 4.350 0.082 0.000 0.195 133 E C 0.803 177.439 176.600 0.061 0.000 0.992 133 E CA 1.529 57.975 56.400 0.076 0.000 0.804 133 E CB 0.207 29.998 29.700 0.153 0.000 0.741 133 E HN 0.404 nan 8.360 nan 0.000 0.458 134 D N -0.349 120.044 120.400 -0.012 0.000 2.117 134 D HA -0.145 4.544 4.640 0.082 0.000 0.197 134 D C 1.909 178.191 176.300 -0.030 0.000 0.987 134 D CA 1.026 55.020 54.000 -0.010 0.000 0.829 134 D CB -0.323 40.463 40.800 -0.024 0.000 0.961 134 D HN 0.164 nan 8.370 nan 0.000 0.460 135 R N -0.472 119.982 120.500 -0.078 0.000 2.081 135 R HA -0.144 4.245 4.340 0.082 0.000 0.235 135 R C 2.250 178.507 176.300 -0.072 0.000 1.131 135 R CA 0.804 56.851 56.100 -0.089 0.000 0.960 135 R CB -0.470 29.750 30.300 -0.133 0.000 0.856 135 R HN 0.166 nan 8.270 nan 0.000 0.436 136 F N 1.961 121.780 119.950 -0.220 0.000 2.026 136 F HA -0.231 4.345 4.527 0.081 0.000 0.296 136 F C 2.194 177.956 175.800 -0.063 0.000 1.133 136 F CA 1.659 59.572 58.000 -0.145 0.000 1.188 136 F CB -0.213 38.748 39.000 -0.065 0.000 0.968 136 F HN -0.150 nan 8.300 nan 0.000 0.476 137 K N 0.428 120.836 120.400 0.013 0.000 2.074 137 K HA -0.274 4.095 4.320 0.082 0.000 0.209 137 K C 1.936 178.461 176.600 -0.124 0.000 1.048 137 K CA 1.740 57.987 56.287 -0.067 0.000 0.926 137 K CB -1.006 31.527 32.500 0.055 0.000 0.713 137 K HN 0.338 nan 8.250 nan 0.000 0.444 138 N N 0.984 119.632 118.700 -0.086 0.000 2.058 138 N HA -0.191 4.598 4.740 0.082 0.000 0.191 138 N C 1.940 177.402 175.510 -0.081 0.000 1.037 138 N CA 2.460 55.469 53.050 -0.068 0.000 0.848 138 N CB -0.276 38.183 38.487 -0.048 0.000 1.021 138 N HN 0.338 nan 8.380 nan 0.000 0.422 139 E N 0.346 120.477 120.200 -0.116 0.000 2.204 139 E HA -0.076 4.323 4.350 0.082 0.000 0.195 139 E C 1.993 178.557 176.600 -0.060 0.000 0.990 139 E CA 1.158 57.510 56.400 -0.081 0.000 0.821 139 E CB -0.864 28.767 29.700 -0.115 0.000 0.750 139 E HN 0.348 nan 8.360 nan 0.000 0.477 140 L N -0.248 120.832 121.223 -0.239 0.000 2.156 140 L HA 0.103 4.492 4.340 0.082 0.000 0.208 140 L C 2.720 179.587 176.870 -0.005 0.000 1.095 140 L CA 2.503 57.223 54.840 -0.200 0.000 0.770 140 L CB -0.219 41.540 42.059 -0.499 0.000 0.914 140 L HN 0.419 nan 8.230 nan 0.000 0.439 141 K N -0.971 119.406 120.400 -0.039 0.000 2.121 141 K HA 0.148 4.517 4.320 0.082 0.000 0.203 141 K C 1.883 178.483 176.600 0.001 0.000 1.041 141 K CA 1.081 57.360 56.287 -0.013 0.000 0.969 141 K CB -1.863 30.621 32.500 -0.027 0.000 0.799 141 K HN 0.483 nan 8.250 nan 0.000 0.456 142 N N 1.196 119.894 118.700 -0.003 0.000 2.416 142 N HA 0.225 5.014 4.740 0.082 0.000 0.177 142 N C 1.514 177.029 175.510 0.009 0.000 1.036 142 N CA 0.714 53.762 53.050 -0.003 0.000 0.901 142 N CB -0.144 38.337 38.487 -0.010 0.000 0.976 142 N HN 0.726 nan 8.380 nan 0.000 0.444 143 G N -1.366 107.465 108.800 0.052 0.000 2.563 143 G HA2 0.579 4.588 3.960 0.082 0.000 0.283 143 G HA3 0.579 4.588 3.960 0.082 0.000 0.283 143 G C -0.086 174.813 174.900 -0.001 0.000 1.309 143 G CA 0.474 45.626 45.100 0.086 0.000 1.022 143 G HN 0.958 nan 8.290 nan 0.000 0.501 144 R N -0.443 119.983 120.500 -0.123 0.000 2.651 144 R HA 0.716 5.106 4.340 0.082 0.000 0.278 144 R C -3.020 172.847 176.300 -0.722 0.000 1.010 144 R CA -1.411 54.438 56.100 -0.419 0.000 0.896 144 R CB 0.323 30.487 30.300 -0.228 0.000 1.211 144 R HN 0.604 nan 8.270 nan 0.000 0.456 145 P HA 0.106 nan 4.420 nan 0.000 0.264 145 P C -0.456 176.664 177.300 -0.300 0.000 1.183 145 P CA -0.136 62.484 63.100 -0.799 0.000 0.763 145 P CB 0.455 31.801 31.700 -0.591 0.000 0.807 146 R N 1.316 121.746 120.500 -0.118 0.000 2.734 146 R HA 0.138 4.527 4.340 0.082 0.000 0.266 146 R C 0.717 176.977 176.300 -0.067 0.000 1.044 146 R CA -0.054 56.012 56.100 -0.058 0.000 1.128 146 R CB 0.114 30.415 30.300 0.002 0.000 1.010 146 R HN 0.424 nan 8.270 nan 0.000 0.461 147 S N 1.276 116.945 115.700 -0.052 0.000 2.670 147 S HA 0.121 4.640 4.470 0.082 0.000 0.308 147 S C 1.130 175.710 174.600 -0.032 0.000 1.232 147 S CA 0.973 59.146 58.200 -0.045 0.000 1.126 147 S CB -0.343 62.838 63.200 -0.032 0.000 0.897 147 S HN 0.832 nan 8.310 nan 0.000 0.508 148 G N 3.215 111.993 108.800 -0.037 0.000 2.157 148 G HA2 -0.216 3.793 3.960 0.082 0.000 0.239 148 G HA3 -0.216 3.793 3.960 0.082 0.000 0.239 148 G C -0.157 174.724 174.900 -0.031 0.000 0.982 148 G CA 0.242 45.326 45.100 -0.025 0.000 0.650 148 G HN 0.760 nan 8.290 nan 0.000 0.527 149 E N 1.547 121.717 120.200 -0.049 0.000 2.197 149 E HA 0.540 4.939 4.350 0.082 0.000 0.281 149 E C 1.131 177.679 176.600 -0.088 0.000 0.995 149 E CA 0.087 56.449 56.400 -0.062 0.000 0.808 149 E CB 0.784 30.466 29.700 -0.029 0.000 1.093 149 E HN 0.365 nan 8.360 nan 0.000 0.394 150 T N 1.467 115.940 114.554 -0.134 0.000 2.788 150 T HA 0.116 4.515 4.350 0.082 0.000 0.287 150 T C 1.121 175.780 174.700 -0.069 0.000 1.007 150 T CA -0.577 61.452 62.100 -0.118 0.000 1.005 150 T CB 1.345 70.117 68.868 -0.161 0.000 1.012 150 T HN 0.535 nan 8.240 nan 0.000 0.530 151 R N 1.194 121.682 120.500 -0.020 0.000 2.080 151 R HA -0.036 4.353 4.340 0.082 0.000 0.236 151 R C 2.562 178.916 176.300 0.091 0.000 1.137 151 R CA 2.234 58.371 56.100 0.062 0.000 0.943 151 R CB -1.399 28.932 30.300 0.051 0.000 0.846 151 R HN 0.850 nan 8.270 nan 0.000 0.431 152 A N 0.186 123.021 122.820 0.025 0.000 1.933 152 A HA -0.170 4.199 4.320 0.082 0.000 0.218 152 A C 2.148 179.735 177.584 0.004 0.000 1.175 152 A CA 1.656 53.727 52.037 0.056 0.000 0.628 152 A CB -0.643 18.436 19.000 0.132 0.000 0.814 152 A HN 0.614 nan 8.150 nan 0.000 0.444 153 E N -1.211 118.823 120.200 -0.277 0.000 2.051 153 E HA -0.210 4.189 4.350 0.082 0.000 0.192 153 E C 1.752 178.361 176.600 0.014 0.000 0.991 153 E CA 1.399 57.609 56.400 -0.317 0.000 0.799 153 E CB -0.279 29.021 29.700 -0.666 0.000 0.748 153 E HN 0.581 nan 8.360 nan 0.000 0.449 154 F N 2.019 121.912 119.950 -0.096 0.000 2.069 154 F HA -0.174 4.402 4.527 0.082 0.000 0.298 154 F C 1.940 177.744 175.800 0.007 0.000 1.113 154 F CA 1.946 59.921 58.000 -0.041 0.000 1.214 154 F CB -0.257 38.709 39.000 -0.057 0.000 0.978 154 F HN 0.026 nan 8.300 nan 0.000 0.474 155 E N -0.173 119.944 120.200 -0.138 0.000 2.106 155 E HA -0.130 4.269 4.350 0.082 0.000 0.192 155 E C 2.501 179.090 176.600 -0.018 0.000 0.984 155 E CA 0.923 57.216 56.400 -0.178 0.000 0.806 155 E CB -0.742 28.965 29.700 0.011 0.000 0.750 155 E HN 0.585 nan 8.360 nan 0.000 0.458 156 G N 1.509 110.333 108.800 0.041 0.000 2.421 156 G HA2 -0.303 3.706 3.960 0.082 0.000 0.216 156 G HA3 -0.303 3.706 3.960 0.082 0.000 0.216 156 G C 1.567 176.510 174.900 0.072 0.000 1.171 156 G CA 0.738 45.883 45.100 0.074 0.000 0.775 156 G HN 0.113 nan 8.290 nan 0.000 0.543 157 R N 0.359 120.890 120.500 0.053 0.000 2.073 157 R HA -0.081 4.308 4.340 0.082 0.000 0.234 157 R C 2.862 179.175 176.300 0.022 0.000 1.134 157 R CA 2.018 58.148 56.100 0.050 0.000 0.952 157 R CB -0.486 29.848 30.300 0.056 0.000 0.850 157 R HN 0.359 nan 8.270 nan 0.000 0.433 158 V N -1.241 118.621 119.914 -0.087 0.000 2.343 158 V HA -0.110 4.059 4.120 0.082 0.000 0.247 158 V C 2.325 178.539 176.094 0.200 0.000 1.051 158 V CA 1.745 63.999 62.300 -0.076 0.000 1.036 158 V CB -1.242 30.343 31.823 -0.398 0.000 0.654 158 V HN 0.387 nan 8.190 nan 0.000 0.451 159 A N 0.687 123.720 122.820 0.354 0.000 1.883 159 A HA -0.242 4.127 4.320 0.082 0.000 0.217 159 A C 2.429 180.262 177.584 0.415 0.000 1.186 159 A CA 2.448 54.738 52.037 0.422 0.000 0.624 159 A CB -0.728 18.423 19.000 0.252 0.000 0.822 159 A HN 0.655 nan 8.150 nan 0.000 0.444 160 K N -0.110 120.451 120.400 0.269 0.000 2.032 160 K HA -0.214 4.155 4.320 0.082 0.000 0.209 160 K C 1.804 178.547 176.600 0.238 0.000 1.048 160 K CA 1.880 58.309 56.287 0.236 0.000 0.927 160 K CB -0.231 32.320 32.500 0.086 0.000 0.712 160 K HN 0.623 nan 8.250 nan 0.000 0.441 161 E N -0.065 120.214 120.200 0.132 0.000 2.338 161 E HA -0.077 4.323 4.350 0.082 0.000 0.197 161 E C 1.535 178.145 176.600 0.017 0.000 1.007 161 E CA 0.880 57.318 56.400 0.062 0.000 0.849 161 E CB 0.181 29.894 29.700 0.021 0.000 0.774 161 E HN 0.216 nan 8.360 nan 0.000 0.506 162 S N 0.151 115.836 115.700 -0.026 0.000 2.593 162 S HA 0.079 4.598 4.470 0.082 0.000 0.217 162 S C 0.204 174.500 174.600 -0.506 0.000 0.966 162 S CA 0.024 58.001 58.200 -0.372 0.000 0.914 162 S CB 0.023 62.811 63.200 -0.687 0.000 0.776 162 S HN 0.073 nan 8.310 nan 0.000 0.523 163 F N 2.261 122.167 119.950 -0.073 0.000 2.382 163 F HA 0.380 4.956 4.527 0.082 0.000 0.331 163 F C 0.648 176.450 175.800 0.003 0.000 1.121 163 F CA -0.703 57.325 58.000 0.047 0.000 1.183 163 F CB 0.548 39.619 39.000 0.118 0.000 1.207 163 F HN -0.081 nan 8.300 nan 0.000 0.555 164 D N 1.894 122.433 120.400 0.232 0.000 2.389 164 D HA 0.143 4.832 4.640 0.082 0.000 0.256 164 D C 0.363 176.784 176.300 0.201 0.000 1.239 164 D CA -0.154 53.935 54.000 0.149 0.000 0.925 164 D CB 0.738 41.579 40.800 0.069 0.000 1.145 164 D HN 0.618 nan 8.370 nan 0.000 0.542 165 E N 1.807 122.135 120.200 0.214 0.000 2.150 165 E HA -0.169 4.231 4.350 0.082 0.000 0.193 165 E C 1.112 177.876 176.600 0.274 0.000 0.985 165 E CA 0.681 57.260 56.400 0.299 0.000 0.814 165 E CB 0.500 30.382 29.700 0.302 0.000 0.752 165 E HN 0.581 nan 8.360 nan 0.000 0.466 166 E N 0.878 121.256 120.200 0.297 0.000 2.077 166 E HA -0.222 4.177 4.350 0.082 0.000 0.193 166 E C 2.287 178.913 176.600 0.044 0.000 0.989 166 E CA 1.987 58.536 56.400 0.248 0.000 0.800 166 E CB 0.034 29.884 29.700 0.250 0.000 0.746 166 E HN 0.147 nan 8.360 nan 0.000 0.452 167 K N 0.197 120.624 120.400 0.045 0.000 2.097 167 K HA -0.006 4.363 4.320 0.082 0.000 0.205 167 K C 2.163 178.747 176.600 -0.028 0.000 1.050 167 K CA 1.363 57.645 56.287 -0.008 0.000 0.938 167 K CB -1.426 31.084 32.500 0.016 0.000 0.718 167 K HN 0.340 nan 8.250 nan 0.000 0.442 168 G N -0.178 108.641 108.800 0.031 0.000 2.404 168 G HA2 -0.119 3.890 3.960 0.082 0.000 0.215 168 G HA3 -0.119 3.890 3.960 0.082 0.000 0.215 168 G C 1.548 176.360 174.900 -0.146 0.000 1.174 168 G CA 0.955 46.096 45.100 0.068 0.000 0.780 168 G HN 0.485 nan 8.290 nan 0.000 0.537 169 F N 2.396 121.925 119.950 -0.702 0.000 2.134 169 F HA -0.065 4.513 4.527 0.084 0.000 0.299 169 F C 3.022 178.547 175.800 -0.459 0.000 1.097 169 F CA 2.150 59.638 58.000 -0.854 0.000 1.264 169 F CB -0.831 37.556 39.000 -1.023 0.000 1.001 169 F HN 0.311 nan 8.300 nan 0.000 0.479 170 Q N 0.709 120.187 119.800 -0.537 0.000 2.084 170 Q HA -0.199 4.190 4.340 0.082 0.000 0.202 170 Q C 2.255 178.002 176.000 -0.423 0.000 0.978 170 Q CA 2.015 57.498 55.803 -0.534 0.000 0.844 170 Q CB -1.136 27.416 28.738 -0.309 0.000 0.898 170 Q HN 0.442 nan 8.270 nan 0.000 0.426 171 R N 0.577 120.892 120.500 -0.307 0.000 2.083 171 R HA 0.046 4.435 4.340 0.082 0.000 0.237 171 R C 2.427 178.428 176.300 -0.499 0.000 1.137 171 R CA 2.148 58.061 56.100 -0.311 0.000 0.951 171 R CB -1.078 29.122 30.300 -0.165 0.000 0.851 171 R HN 0.549 nan 8.270 nan 0.000 0.434 172 A N 0.627 123.173 122.820 -0.456 0.000 1.902 172 A HA -0.152 4.217 4.320 0.082 0.000 0.217 172 A C 2.241 179.571 177.584 -0.425 0.000 1.181 172 A CA 1.675 53.427 52.037 -0.475 0.000 0.623 172 A CB -0.494 18.463 19.000 -0.072 0.000 0.818 172 A HN 0.400 nan 8.150 nan 0.000 0.443 173 R N -0.815 119.381 120.500 -0.507 0.000 2.081 173 R HA -0.132 4.257 4.340 0.082 0.000 0.235 173 R C 2.300 178.408 176.300 -0.319 0.000 1.131 173 R CA 1.305 57.126 56.100 -0.465 0.000 0.960 173 R CB -0.284 29.604 30.300 -0.687 0.000 0.856 173 R HN 0.613 nan 8.270 nan 0.000 0.436 174 E N 0.833 120.836 120.200 -0.328 0.000 2.051 174 E HA -0.138 4.261 4.350 0.082 0.000 0.192 174 E C 1.974 178.453 176.600 -0.201 0.000 0.991 174 E CA 1.290 57.548 56.400 -0.236 0.000 0.799 174 E CB 0.086 29.650 29.700 -0.227 0.000 0.748 174 E HN 0.097 nan 8.360 nan 0.000 0.449 175 V N 1.485 121.228 119.914 -0.285 0.000 2.358 175 V HA -0.225 3.944 4.120 0.082 0.000 0.246 175 V C 2.639 178.686 176.094 -0.078 0.000 1.047 175 V CA 1.694 63.871 62.300 -0.204 0.000 1.035 175 V CB -0.962 30.600 31.823 -0.434 0.000 0.658 175 V HN 0.332 nan 8.190 nan 0.000 0.452 176 A N 0.978 123.714 122.820 -0.141 0.000 1.902 176 A HA -0.231 4.138 4.320 0.082 0.000 0.217 176 A C 2.581 180.147 177.584 -0.031 0.000 1.181 176 A CA 2.419 54.405 52.037 -0.085 0.000 0.623 176 A CB -0.821 18.106 19.000 -0.123 0.000 0.818 176 A HN 0.689 nan 8.150 nan 0.000 0.443 177 S N -0.399 115.267 115.700 -0.056 0.000 2.382 177 S HA -0.122 4.397 4.470 0.082 0.000 0.228 177 S C 1.765 176.372 174.600 0.011 0.000 1.027 177 S CA 1.439 59.624 58.200 -0.025 0.000 0.991 177 S CB -0.962 62.207 63.200 -0.052 0.000 0.823 177 S HN 0.254 nan 8.310 nan 0.000 0.469 178 V N 2.254 122.174 119.914 0.009 0.000 2.295 178 V HA -0.174 3.995 4.120 0.082 0.000 0.246 178 V C 2.694 178.847 176.094 0.099 0.000 1.049 178 V CA 2.344 64.671 62.300 0.044 0.000 1.024 178 V CB -0.802 31.047 31.823 0.043 0.000 0.648 178 V HN 0.498 nan 8.190 nan 0.000 0.447 179 M N -0.233 119.453 119.600 0.144 0.000 2.159 179 M HA -0.148 4.382 4.480 0.082 0.000 0.263 179 M C 2.155 178.628 176.300 0.288 0.000 1.063 179 M CA 1.576 57.032 55.300 0.259 0.000 1.110 179 M CB -0.583 32.213 32.600 0.326 0.000 1.374 179 M HN 0.352 nan 8.290 nan 0.000 0.411 180 N N 0.666 119.474 118.700 0.181 0.000 2.120 180 N HA -0.145 4.644 4.740 0.082 0.000 0.188 180 N C 2.115 177.695 175.510 0.116 0.000 1.024 180 N CA 1.994 55.130 53.050 0.145 0.000 0.852 180 N CB -0.507 38.030 38.487 0.083 0.000 1.003 180 N HN 0.410 nan 8.380 nan 0.000 0.424 181 R N 0.994 121.547 120.500 0.089 0.000 2.120 181 R HA 0.153 4.542 4.340 0.082 0.000 0.234 181 R C 2.237 178.582 176.300 0.076 0.000 1.123 181 R CA 1.618 57.756 56.100 0.064 0.000 0.975 181 R CB -1.427 28.897 30.300 0.040 0.000 0.866 181 R HN 0.370 nan 8.270 nan 0.000 0.446 182 A N 1.194 124.081 122.820 0.111 0.000 1.969 182 A HA 0.121 4.490 4.320 0.082 0.000 0.218 182 A C 2.235 179.951 177.584 0.221 0.000 1.169 182 A CA 1.494 53.597 52.037 0.111 0.000 0.635 182 A CB -0.174 18.836 19.000 0.016 0.000 0.810 182 A HN 0.728 nan 8.150 nan 0.000 0.445 183 L N -2.211 119.163 121.223 0.252 0.000 2.529 183 L HA 0.291 4.680 4.340 0.082 0.000 0.223 183 L C 1.681 178.575 176.870 0.039 0.000 1.113 183 L CA 1.497 56.428 54.840 0.151 0.000 0.861 183 L CB -0.852 41.202 42.059 -0.010 0.000 1.012 183 L HN 0.402 nan 8.230 nan 0.000 0.461 184 E N 1.320 121.546 120.200 0.044 0.000 2.068 184 E HA -0.270 4.129 4.350 0.082 0.000 0.207 184 E C 0.809 177.388 176.600 -0.035 0.000 1.032 184 E CA 1.952 58.361 56.400 0.015 0.000 0.839 184 E CB -0.002 29.713 29.700 0.024 0.000 0.758 184 E HN 0.626 nan 8.360 nan 0.000 0.457 185 N N -0.507 118.148 118.700 -0.076 0.000 2.338 185 N HA 0.217 5.006 4.740 0.082 0.000 0.251 185 N C -1.379 173.883 175.510 -0.413 0.000 1.199 185 N CA 0.184 53.121 53.050 -0.188 0.000 0.879 185 N CB 1.505 39.953 38.487 -0.065 0.000 1.159 185 N HN 0.069 nan 8.380 nan 0.000 0.514 186 A N 0.345 122.972 122.820 -0.322 0.000 2.260 186 A HA 0.372 4.741 4.320 0.082 0.000 0.308 186 A C 0.333 177.736 177.584 -0.302 0.000 1.254 186 A CA -0.381 51.508 52.037 -0.247 0.000 0.874 186 A CB 0.402 19.400 19.000 -0.002 0.000 1.153 186 A HN 0.289 nan 8.150 nan 0.000 0.527 187 H N 1.287 120.401 119.070 0.073 0.000 2.586 187 H HA 0.133 4.738 4.556 0.082 0.000 0.273 187 H C -0.712 174.663 175.328 0.079 0.000 0.997 187 H CA 0.688 56.774 56.048 0.063 0.000 1.177 187 H CB 0.474 30.260 29.762 0.041 0.000 1.471 187 H HN 0.900 nan 8.280 nan 0.000 0.538 188 D N -1.373 119.128 120.400 0.168 0.000 2.579 188 D HA 0.061 4.750 4.640 0.082 0.000 0.257 188 D C 0.849 177.262 176.300 0.189 0.000 1.176 188 D CA -0.772 53.333 54.000 0.174 0.000 0.914 188 D CB 1.310 42.186 40.800 0.127 0.000 1.431 188 D HN -0.168 nan 8.370 nan 0.000 0.454 189 E N 0.001 120.339 120.200 0.231 0.000 2.118 189 E HA -0.179 4.220 4.350 0.082 0.000 0.195 189 E C 1.305 178.000 176.600 0.159 0.000 0.992 189 E CA 1.371 57.888 56.400 0.195 0.000 0.804 189 E CB 0.046 29.853 29.700 0.179 0.000 0.741 189 E HN 0.477 nan 8.360 nan 0.000 0.458 190 S N 0.470 116.232 115.700 0.103 0.000 2.368 190 S HA -0.147 4.372 4.470 0.082 0.000 0.225 190 S C 2.078 176.701 174.600 0.038 0.000 1.030 190 S CA 0.987 59.217 58.200 0.050 0.000 0.999 190 S CB -0.202 63.019 63.200 0.034 0.000 0.844 190 S HN 0.433 nan 8.310 nan 0.000 0.459 191 A N 0.867 123.724 122.820 0.062 0.000 1.933 191 A HA -0.133 4.236 4.320 0.082 0.000 0.218 191 A C 1.978 179.593 177.584 0.051 0.000 1.175 191 A CA 1.700 53.764 52.037 0.045 0.000 0.628 191 A CB -0.962 18.066 19.000 0.046 0.000 0.814 191 A HN 0.609 nan 8.150 nan 0.000 0.444 192 Y N 0.515 120.791 120.300 -0.039 0.000 2.145 192 Y HA -0.156 4.443 4.550 0.082 0.000 0.286 192 Y C 1.889 177.765 175.900 -0.039 0.000 1.145 192 Y CA 1.847 59.912 58.100 -0.059 0.000 1.148 192 Y CB -0.463 37.932 38.460 -0.109 0.000 0.981 192 Y HN 0.194 nan 8.280 nan 0.000 0.507 193 L N 0.082 121.164 121.223 -0.236 0.000 2.046 193 L HA -0.230 4.159 4.340 0.082 0.000 0.208 193 L C 2.135 178.883 176.870 -0.204 0.000 1.077 193 L CA 1.602 56.260 54.840 -0.303 0.000 0.747 193 L CB -0.645 41.317 42.059 -0.161 0.000 0.896 193 L HN 0.210 nan 8.230 nan 0.000 0.432 194 D N -0.178 120.151 120.400 -0.118 0.000 2.097 194 D HA -0.160 4.529 4.640 0.082 0.000 0.195 194 D C 1.984 178.244 176.300 -0.068 0.000 0.989 194 D CA 1.020 54.975 54.000 -0.076 0.000 0.827 194 D CB -0.340 40.435 40.800 -0.040 0.000 0.966 194 D HN 0.232 nan 8.370 nan 0.000 0.456 195 N N 0.398 119.051 118.700 -0.077 0.000 2.120 195 N HA -0.122 4.667 4.740 0.082 0.000 0.188 195 N C 1.805 177.271 175.510 -0.072 0.000 1.024 195 N CA 0.339 53.354 53.050 -0.058 0.000 0.852 195 N CB -0.504 37.960 38.487 -0.038 0.000 1.003 195 N HN 0.140 nan 8.380 nan 0.000 0.424 196 L N 1.757 122.880 121.223 -0.166 0.000 2.017 196 L HA -0.107 4.282 4.340 0.082 0.000 0.208 196 L C 1.835 178.730 176.870 0.040 0.000 1.073 196 L CA 1.774 56.544 54.840 -0.118 0.000 0.745 196 L CB -0.549 41.315 42.059 -0.326 0.000 0.894 196 L HN 0.046 nan 8.230 nan 0.000 0.432 197 K N -0.349 120.079 120.400 0.046 0.000 2.026 197 K HA -0.198 4.171 4.320 0.082 0.000 0.208 197 K C 2.270 178.900 176.600 0.050 0.000 1.048 197 K CA 2.015 58.356 56.287 0.090 0.000 0.929 197 K CB -0.411 32.099 32.500 0.017 0.000 0.713 197 K HN 0.407 nan 8.250 nan 0.000 0.439 198 K N 1.893 122.301 120.400 0.014 0.000 2.063 198 K HA -0.205 4.164 4.320 0.082 0.000 0.208 198 K C 1.856 178.466 176.600 0.016 0.000 1.048 198 K CA 1.896 58.189 56.287 0.010 0.000 0.928 198 K CB -0.739 31.760 32.500 -0.002 0.000 0.713 198 K HN 0.330 nan 8.250 nan 0.000 0.442 199 E N -0.083 120.128 120.200 0.018 0.000 2.077 199 E HA -0.075 4.324 4.350 0.082 0.000 0.193 199 E C 2.180 178.796 176.600 0.028 0.000 0.989 199 E CA 1.248 57.660 56.400 0.020 0.000 0.800 199 E CB -0.171 29.542 29.700 0.022 0.000 0.746 199 E HN 0.525 nan 8.360 nan 0.000 0.452 200 L N 0.255 121.508 121.223 0.050 0.000 2.072 200 L HA -0.108 4.281 4.340 0.082 0.000 0.205 200 L C 2.583 179.471 176.870 0.029 0.000 1.079 200 L CA 0.782 55.650 54.840 0.047 0.000 0.752 200 L CB -0.416 41.697 42.059 0.089 0.000 0.906 200 L HN 0.108 nan 8.230 nan 0.000 0.436 201 A N 0.696 123.538 122.820 0.036 0.000 1.873 201 A HA -0.256 4.113 4.320 0.082 0.000 0.218 201 A C 2.024 179.614 177.584 0.011 0.000 1.193 201 A CA 2.235 54.286 52.037 0.023 0.000 0.629 201 A CB -0.708 18.306 19.000 0.023 0.000 0.826 201 A HN 0.445 nan 8.150 nan 0.000 0.447 202 N N 0.034 118.739 118.700 0.009 0.000 2.205 202 N HA -0.088 4.701 4.740 0.082 0.000 0.186 202 N C 1.498 177.007 175.510 -0.002 0.000 1.015 202 N CA 1.398 54.450 53.050 0.003 0.000 0.862 202 N CB -0.574 37.915 38.487 0.003 0.000 0.986 202 N HN 0.499 nan 8.380 nan 0.000 0.429 203 G N -1.081 107.717 108.800 -0.004 0.000 3.284 203 G HA2 0.107 4.116 3.960 0.082 0.000 0.236 203 G HA3 0.107 4.116 3.960 0.082 0.000 0.236 203 G C 0.663 175.554 174.900 -0.016 0.000 1.158 203 G CA 0.442 45.535 45.100 -0.012 0.000 0.774 203 G HN 0.562 nan 8.290 nan 0.000 0.545 204 N N 0.575 119.268 118.700 -0.010 0.000 2.696 204 N HA -0.239 4.550 4.740 0.082 0.000 0.249 204 N C 0.214 175.712 175.510 -0.020 0.000 1.090 204 N CA 1.125 54.168 53.050 -0.012 0.000 0.716 204 N CB -2.170 36.309 38.487 -0.012 0.000 1.020 204 N HN 0.488 nan 8.380 nan 0.000 0.548 205 D N -0.892 119.493 120.400 -0.025 0.000 2.312 205 D HA 0.596 5.285 4.640 0.082 0.000 0.252 205 D C 1.459 177.729 176.300 -0.050 0.000 1.150 205 D CA 0.446 54.419 54.000 -0.046 0.000 0.870 205 D CB 1.245 42.008 40.800 -0.062 0.000 1.153 205 D HN 0.653 nan 8.370 nan 0.000 0.457 206 A N 4.476 127.261 122.820 -0.059 0.000 2.125 206 A HA -0.129 4.240 4.320 0.082 0.000 0.219 206 A C 2.301 179.829 177.584 -0.093 0.000 1.156 206 A CA 0.747 52.751 52.037 -0.056 0.000 0.671 206 A CB -0.337 18.634 19.000 -0.048 0.000 0.794 206 A HN 0.751 nan 8.150 nan 0.000 0.459 207 L N -1.121 119.995 121.223 -0.178 0.000 2.191 207 L HA -0.196 4.193 4.340 0.082 0.000 0.212 207 L C 2.641 179.393 176.870 -0.197 0.000 1.103 207 L CA 1.282 55.902 54.840 -0.366 0.000 0.769 207 L CB -0.366 41.260 42.059 -0.722 0.000 0.908 207 L HN 0.378 nan 8.230 nan 0.000 0.438 208 R N 1.161 121.644 120.500 -0.028 0.000 2.133 208 R HA -0.185 4.204 4.340 0.082 0.000 0.247 208 R C 1.458 177.885 176.300 0.212 0.000 1.151 208 R CA 1.666 57.849 56.100 0.139 0.000 0.971 208 R CB -0.535 29.816 30.300 0.085 0.000 0.866 208 R HN 0.428 nan 8.270 nan 0.000 0.447 209 N N 1.103 119.870 118.700 0.111 0.000 2.314 209 N HA -0.021 4.768 4.740 0.082 0.000 0.200 209 N C -0.609 174.988 175.510 0.145 0.000 1.135 209 N CA 0.060 53.179 53.050 0.114 0.000 0.835 209 N CB 0.251 38.768 38.487 0.051 0.000 0.989 209 N HN 0.247 nan 8.380 nan 0.000 0.478 210 E N 1.461 121.789 120.200 0.213 0.000 2.398 210 E HA 0.042 4.441 4.350 0.082 0.000 0.263 210 E C 0.260 177.072 176.600 0.353 0.000 1.046 210 E CA 0.150 56.690 56.400 0.234 0.000 0.908 210 E CB 0.456 30.251 29.700 0.158 0.000 0.963 210 E HN 0.392 nan 8.360 nan 0.000 0.431 211 D N 0.757 121.293 120.400 0.227 0.000 2.368 211 D HA 0.265 4.954 4.640 0.082 0.000 0.240 211 D C 1.157 177.585 176.300 0.214 0.000 1.169 211 D CA 0.325 54.425 54.000 0.166 0.000 0.906 211 D CB 0.482 41.343 40.800 0.101 0.000 1.187 211 D HN 0.415 nan 8.370 nan 0.000 0.435 212 A N 0.203 123.071 122.820 0.080 0.000 2.024 212 A HA -0.096 4.273 4.320 0.082 0.000 0.220 212 A C 2.024 179.663 177.584 0.091 0.000 1.164 212 A CA 1.373 53.420 52.037 0.017 0.000 0.643 212 A CB -0.128 18.846 19.000 -0.044 0.000 0.806 212 A HN 0.614 nan 8.150 nan 0.000 0.451 213 R N 0.423 120.981 120.500 0.098 0.000 2.427 213 R HA 0.103 4.492 4.340 0.082 0.000 0.262 213 R C 0.401 176.767 176.300 0.111 0.000 0.943 213 R CA 0.499 56.653 56.100 0.090 0.000 1.081 213 R CB 0.053 30.388 30.300 0.058 0.000 1.166 213 R HN 0.627 nan 8.270 nan 0.000 0.534 214 S N 0.783 116.580 115.700 0.162 0.000 2.576 214 S HA 0.108 4.627 4.470 0.082 0.000 0.272 214 S C -1.748 172.936 174.600 0.141 0.000 1.352 214 S CA -1.068 57.223 58.200 0.151 0.000 1.021 214 S CB 1.008 64.327 63.200 0.198 0.000 0.887 214 S HN -0.165 nan 8.310 nan 0.000 0.542 215 P HA -0.101 nan 4.420 nan 0.000 0.216 215 P C 1.184 178.560 177.300 0.128 0.000 1.150 215 P CA 0.894 64.048 63.100 0.090 0.000 0.843 215 P CB -0.095 31.634 31.700 0.048 0.000 0.787 216 F N -0.795 119.146 119.950 -0.015 0.000 2.051 216 F HA -0.226 4.350 4.527 0.081 0.000 0.296 216 F C 2.063 177.858 175.800 -0.008 0.000 1.122 216 F CA 1.637 59.607 58.000 -0.050 0.000 1.201 216 F CB -1.050 37.835 39.000 -0.192 0.000 0.978 216 F HN -0.154 nan 8.300 nan 0.000 0.472 217 Y N 0.377 120.662 120.300 -0.025 0.000 2.373 217 Y HA -0.070 4.529 4.550 0.082 0.000 0.293 217 Y C 2.789 178.641 175.900 -0.080 0.000 1.129 217 Y CA 1.148 59.161 58.100 -0.144 0.000 1.226 217 Y CB -0.957 37.507 38.460 0.005 0.000 1.000 217 Y HN 0.235 nan 8.280 nan 0.000 0.549 218 S N -1.214 114.556 115.700 0.116 0.000 2.575 218 S HA 0.202 4.721 4.470 0.082 0.000 0.215 218 S C 2.094 176.708 174.600 0.023 0.000 0.966 218 S CA 0.215 58.454 58.200 0.065 0.000 0.911 218 S CB -0.265 62.980 63.200 0.074 0.000 0.780 218 S HN 0.262 nan 8.310 nan 0.000 0.514 219 A N 2.264 125.111 122.820 0.045 0.000 1.917 219 A HA -0.021 4.348 4.320 0.082 0.000 0.219 219 A C 2.118 179.721 177.584 0.031 0.000 1.182 219 A CA 1.704 53.815 52.037 0.124 0.000 0.633 219 A CB -0.874 18.287 19.000 0.269 0.000 0.819 219 A HN 0.528 nan 8.150 nan 0.000 0.448 220 L N 0.677 121.712 121.223 -0.313 0.000 1.976 220 L HA -0.173 4.216 4.340 0.082 0.000 0.209 220 L C 2.702 179.138 176.870 -0.725 0.000 1.071 220 L CA 2.628 56.899 54.840 -0.949 0.000 0.746 220 L CB -0.593 40.566 42.059 -1.499 0.000 0.890 220 L HN 0.587 nan 8.230 nan 0.000 0.432 221 R N -1.347 118.864 120.500 -0.482 0.000 2.189 221 R HA -0.075 4.314 4.340 0.082 0.000 0.223 221 R C 1.650 177.952 176.300 0.003 0.000 1.092 221 R CA 1.330 57.324 56.100 -0.176 0.000 0.989 221 R CB -0.864 29.422 30.300 -0.024 0.000 0.876 221 R HN 0.321 nan 8.270 nan 0.000 0.457 222 N N 0.757 119.448 118.700 -0.015 0.000 2.459 222 N HA -0.037 4.752 4.740 0.082 0.000 0.181 222 N C -0.298 175.253 175.510 0.067 0.000 1.046 222 N CA 0.907 53.983 53.050 0.043 0.000 0.904 222 N CB 0.031 38.549 38.487 0.052 0.000 0.964 222 N HN 0.215 nan 8.380 nan 0.000 0.444 223 T N 2.092 116.681 114.554 0.060 0.000 2.752 223 T HA 0.130 4.529 4.350 0.082 0.000 0.295 223 T C -1.575 173.198 174.700 0.121 0.000 0.923 223 T CA -1.213 60.950 62.100 0.106 0.000 1.112 223 T CB 1.728 70.665 68.868 0.115 0.000 0.884 223 T HN 0.065 nan 8.240 nan 0.000 0.525 224 P HA -0.125 nan 4.420 nan 0.000 0.216 224 P C 1.757 179.110 177.300 0.087 0.000 1.150 224 P CA 0.818 63.980 63.100 0.104 0.000 0.837 224 P CB 0.039 31.811 31.700 0.120 0.000 0.786 225 S N -1.748 114.009 115.700 0.095 0.000 2.481 225 S HA -0.139 4.380 4.470 0.082 0.000 0.231 225 S C 1.801 176.384 174.600 -0.028 0.000 0.996 225 S CA 0.306 58.530 58.200 0.039 0.000 0.942 225 S CB -1.626 61.555 63.200 -0.031 0.000 0.768 225 S HN 0.030 nan 8.310 nan 0.000 0.520 226 F N 2.730 122.589 119.950 -0.152 0.000 2.171 226 F HA 0.073 4.649 4.527 0.081 0.000 0.300 226 F C 1.932 177.539 175.800 -0.322 0.000 1.090 226 F CA 1.347 59.213 58.000 -0.224 0.000 1.293 226 F CB -0.284 38.576 39.000 -0.235 0.000 1.013 226 F HN 0.089 nan 8.300 nan 0.000 0.486 227 K N 0.289 120.416 120.400 -0.456 0.000 2.228 227 K HA -0.025 4.344 4.320 0.082 0.000 0.202 227 K C 0.402 176.682 176.600 -0.534 0.000 1.051 227 K CA 0.405 56.206 56.287 -0.810 0.000 0.960 227 K CB -0.188 32.108 32.500 -0.341 0.000 0.743 227 K HN 0.262 nan 8.250 nan 0.000 0.458 228 E N 0.129 120.184 120.200 -0.242 0.000 2.384 228 E HA 0.017 4.416 4.350 0.082 0.000 0.266 228 E C 1.397 177.939 176.600 -0.097 0.000 1.012 228 E CA -0.036 56.306 56.400 -0.096 0.000 0.901 228 E CB 0.818 30.522 29.700 0.006 0.000 0.967 228 E HN 0.243 nan 8.360 nan 0.000 0.435 229 R N 3.653 124.133 120.500 -0.033 0.000 2.127 229 R HA -0.183 4.206 4.340 0.082 0.000 0.238 229 R C 1.253 177.552 176.300 -0.002 0.000 1.134 229 R CA 2.181 58.273 56.100 -0.013 0.000 0.975 229 R CB -1.275 29.034 30.300 0.014 0.000 0.865 229 R HN 0.716 nan 8.270 nan 0.000 0.447 230 N N -0.567 118.148 118.700 0.026 0.000 2.398 230 N HA 0.062 4.851 4.740 0.082 0.000 0.188 230 N C 1.316 176.875 175.510 0.081 0.000 1.122 230 N CA 0.821 53.909 53.050 0.064 0.000 0.866 230 N CB 0.383 38.928 38.487 0.096 0.000 0.970 230 N HN 0.477 nan 8.380 nan 0.000 0.462 231 G N 0.710 109.521 108.800 0.018 0.000 2.930 231 G HA2 0.344 4.353 3.960 0.082 0.000 0.209 231 G HA3 0.344 4.353 3.960 0.082 0.000 0.209 231 G C 1.045 175.881 174.900 -0.107 0.000 2.018 231 G CA 0.273 45.352 45.100 -0.036 0.000 0.751 231 G HN 0.192 nan 8.290 nan 0.000 0.770 232 G N -0.198 108.501 108.800 -0.169 0.000 2.464 232 G HA2 0.005 4.014 3.960 0.082 0.000 0.217 232 G HA3 0.005 4.014 3.960 0.082 0.000 0.217 232 G C 0.870 175.595 174.900 -0.293 0.000 1.138 232 G CA 1.000 45.982 45.100 -0.196 0.000 0.793 232 G HN 0.778 nan 8.290 nan 0.000 0.539 233 N N 0.290 118.782 118.700 -0.347 0.000 2.714 233 N HA -0.261 4.528 4.740 0.082 0.000 0.252 233 N C 0.329 175.661 175.510 -0.295 0.000 1.014 233 N CA 1.179 54.069 53.050 -0.268 0.000 0.735 233 N CB -1.853 36.581 38.487 -0.088 0.000 0.924 233 N HN 0.701 nan 8.380 nan 0.000 0.540 234 H N -3.004 115.607 119.070 -0.765 0.000 3.179 234 H HA -0.204 4.402 4.556 0.082 0.000 0.250 234 H C -0.517 174.523 175.328 -0.480 0.000 1.142 234 H CA 1.381 56.855 56.048 -0.957 0.000 1.165 234 H CB -1.177 28.342 29.762 -0.405 0.000 1.253 234 H HN 0.493 nan 8.280 nan 0.000 0.325 235 D N -0.175 120.084 120.400 -0.236 0.000 2.427 235 D HA 0.174 4.863 4.640 0.082 0.000 0.226 235 D C -1.712 174.704 176.300 0.192 0.000 1.076 235 D CA -2.542 51.498 54.000 0.067 0.000 0.849 235 D CB 1.346 42.184 40.800 0.064 0.000 1.052 235 D HN -0.028 nan 8.370 nan 0.000 0.515 236 P HA -0.167 nan 4.420 nan 0.000 0.216 236 P C 1.348 178.639 177.300 -0.015 0.000 1.150 236 P CA 1.250 64.377 63.100 0.045 0.000 0.843 236 P CB 0.144 31.767 31.700 -0.128 0.000 0.787 237 S N -0.767 114.946 115.700 0.021 0.000 2.469 237 S HA -0.112 4.407 4.470 0.082 0.000 0.238 237 S C 1.734 176.360 174.600 0.043 0.000 0.998 237 S CA 0.722 58.935 58.200 0.022 0.000 0.957 237 S CB -0.876 62.341 63.200 0.029 0.000 0.764 237 S HN 0.165 nan 8.310 nan 0.000 0.514 238 R N -0.107 120.420 120.500 0.045 0.000 2.313 238 R HA 0.283 4.672 4.340 0.082 0.000 0.199 238 R C 0.004 176.301 176.300 -0.006 0.000 0.958 238 R CA 0.264 56.377 56.100 0.020 0.000 1.047 238 R CB -0.056 30.245 30.300 0.002 0.000 0.955 238 R HN 0.424 nan 8.270 nan 0.000 0.481 239 M N -0.025 119.578 119.600 0.004 0.000 2.762 239 M HA 0.388 4.917 4.480 0.082 0.000 0.306 239 M C -0.340 176.001 176.300 0.068 0.000 1.223 239 M CA -0.707 54.598 55.300 0.008 0.000 0.896 239 M CB 1.688 34.274 32.600 -0.024 0.000 1.684 239 M HN -0.274 nan 8.290 nan 0.000 0.491 240 K N 0.463 120.941 120.400 0.130 0.000 2.501 240 K HA 0.707 5.076 4.320 0.082 0.000 0.252 240 K C -1.389 175.303 176.600 0.153 0.000 0.934 240 K CA -0.420 55.949 56.287 0.135 0.000 0.797 240 K CB 2.591 35.134 32.500 0.071 0.000 1.270 240 K HN 0.858 nan 8.250 nan 0.000 0.431 241 A N 2.503 125.350 122.820 0.044 0.000 2.388 241 A HA 0.480 4.849 4.320 0.082 0.000 0.257 241 A C -0.188 177.285 177.584 -0.184 0.000 1.095 241 A CA -0.364 51.477 52.037 -0.327 0.000 0.791 241 A CB 0.240 19.049 19.000 -0.319 0.000 1.029 241 A HN 0.487 nan 8.150 nan 0.000 0.489 242 V N 0.251 120.030 119.914 -0.224 0.000 3.040 242 V HA 0.819 4.988 4.120 0.082 0.000 0.312 242 V C -0.551 175.443 176.094 -0.168 0.000 1.115 242 V CA -0.859 61.354 62.300 -0.146 0.000 0.998 242 V CB 1.630 33.418 31.823 -0.059 0.000 1.042 242 V HN 0.710 nan 8.190 nan 0.000 0.433 243 I N 3.278 123.749 120.570 -0.166 0.000 2.509 243 I HA 0.721 4.940 4.170 0.082 0.000 0.293 243 I C -0.816 175.208 176.117 -0.155 0.000 1.020 243 I CA -0.655 60.599 61.300 -0.077 0.000 1.088 243 I CB 2.104 40.175 38.000 0.119 0.000 1.267 243 I HN 0.963 nan 8.210 nan 0.000 0.430 244 Y N 3.006 123.281 120.300 -0.043 0.000 2.669 244 Y HA 0.789 5.388 4.550 0.081 0.000 0.335 244 Y C -0.733 175.279 175.900 0.186 0.000 1.116 244 Y CA -1.348 56.778 58.100 0.044 0.000 1.081 244 Y CB 1.440 39.964 38.460 0.106 0.000 1.297 244 Y HN 0.390 nan 8.280 nan 0.000 0.484 245 S N 0.969 116.888 115.700 0.366 0.000 2.513 245 S HA 0.518 5.037 4.470 0.082 0.000 0.299 245 S C -1.491 173.169 174.600 0.100 0.000 1.087 245 S CA -0.885 57.306 58.200 -0.015 0.000 1.012 245 S CB 1.095 64.183 63.200 -0.187 0.000 1.044 245 S HN 0.761 nan 8.310 nan 0.000 0.485 246 K N 2.955 123.296 120.400 -0.099 0.000 2.292 246 K HA 0.395 4.764 4.320 0.082 0.000 0.257 246 K C -1.264 175.260 176.600 -0.127 0.000 0.940 246 K CA -0.538 55.566 56.287 -0.305 0.000 0.811 246 K CB 0.724 32.925 32.500 -0.497 0.000 1.120 246 K HN 0.840 nan 8.250 nan 0.000 0.428 247 H N 3.573 122.475 119.070 -0.280 0.000 2.458 247 H HA 0.417 5.022 4.556 0.081 0.000 0.330 247 H C -0.634 174.412 175.328 -0.471 0.000 1.111 247 H CA -0.806 54.959 56.048 -0.472 0.000 1.245 247 H CB 0.855 30.128 29.762 -0.816 0.000 1.456 247 H HN 0.505 nan 8.280 nan 0.000 0.488 248 F N -0.648 119.154 119.950 -0.247 0.000 2.985 248 F HA 0.344 4.919 4.527 0.081 0.000 0.322 248 F C -1.905 174.014 175.800 0.198 0.000 1.187 248 F CA -1.593 56.391 58.000 -0.028 0.000 0.910 248 F CB 1.254 40.146 39.000 -0.181 0.000 1.411 248 F HN 0.494 nan 8.300 nan 0.000 0.492 249 W N 2.468 123.833 121.300 0.109 0.000 2.520 249 W HA 0.402 5.111 4.660 0.081 0.000 0.323 249 W C 0.647 177.159 176.519 -0.011 0.000 1.062 249 W CA -0.301 57.030 57.345 -0.023 0.000 1.215 249 W CB 2.436 31.919 29.460 0.039 0.000 1.340 249 W HN 0.887 nan 8.180 nan 0.000 0.516 250 S N 2.698 117.892 115.700 -0.843 0.000 2.461 250 S HA 0.044 4.563 4.470 0.082 0.000 0.228 250 S C 0.887 175.319 174.600 -0.281 0.000 1.005 250 S CA 0.807 58.760 58.200 -0.411 0.000 0.942 250 S CB 0.010 62.926 63.200 -0.473 0.000 0.776 250 S HN 0.550 nan 8.310 nan 0.000 0.514 251 G N 0.821 109.160 108.800 -0.768 0.000 3.818 251 G HA2 0.472 4.481 3.960 0.082 0.000 0.338 251 G HA3 0.472 4.481 3.960 0.082 0.000 0.338 251 G C 0.058 175.096 174.900 0.230 0.000 1.318 251 G CA -0.569 44.426 45.100 -0.175 0.000 1.242 251 G HN 0.459 nan 8.290 nan 0.000 0.493 252 Q N 0.250 120.187 119.800 0.230 0.000 2.247 252 Q HA 0.049 4.438 4.340 0.082 0.000 0.211 252 Q C -0.209 175.902 176.000 0.185 0.000 0.861 252 Q CA -0.273 55.694 55.803 0.273 0.000 0.949 252 Q CB 1.003 29.923 28.738 0.304 0.000 1.115 252 Q HN 0.446 nan 8.270 nan 0.000 0.507 253 D N 1.059 121.544 120.400 0.141 0.000 2.422 253 D HA 0.063 4.752 4.640 0.082 0.000 0.227 253 D C 0.637 176.993 176.300 0.093 0.000 1.190 253 D CA 0.013 54.071 54.000 0.097 0.000 0.905 253 D CB 0.477 41.315 40.800 0.063 0.000 1.034 253 D HN 0.013 nan 8.370 nan 0.000 0.507 254 R N 1.592 122.145 120.500 0.088 0.000 2.285 254 R HA -0.009 4.380 4.340 0.082 0.000 0.213 254 R C 1.277 177.612 176.300 0.059 0.000 1.068 254 R CA 0.415 56.561 56.100 0.076 0.000 1.004 254 R CB 0.260 30.601 30.300 0.068 0.000 0.873 254 R HN 0.256 nan 8.270 nan 0.000 0.467 255 S N -0.332 115.400 115.700 0.053 0.000 2.503 255 S HA 0.036 4.555 4.470 0.082 0.000 0.217 255 S C 0.914 175.540 174.600 0.042 0.000 0.999 255 S CA -0.003 58.223 58.200 0.042 0.000 0.914 255 S CB 0.438 63.659 63.200 0.035 0.000 0.782 255 S HN 0.164 nan 8.310 nan 0.000 0.520 256 S N 1.444 117.173 115.700 0.049 0.000 2.647 256 S HA 0.452 4.971 4.470 0.082 0.000 0.284 256 S C 0.291 174.926 174.600 0.059 0.000 1.134 256 S CA -0.528 57.701 58.200 0.048 0.000 1.027 256 S CB 0.613 63.839 63.200 0.044 0.000 1.180 256 S HN 0.434 nan 8.310 nan 0.000 0.521 257 S N 0.918 116.656 115.700 0.063 0.000 2.560 257 S HA 0.326 4.845 4.470 0.082 0.000 0.284 257 S C 1.165 175.820 174.600 0.091 0.000 1.327 257 S CA -0.087 58.158 58.200 0.074 0.000 1.055 257 S CB 0.751 63.998 63.200 0.078 0.000 0.868 257 S HN 0.980 nan 8.310 nan 0.000 0.506 258 A N 2.236 125.108 122.820 0.087 0.000 2.024 258 A HA -0.105 4.264 4.320 0.082 0.000 0.220 258 A C 1.771 179.428 177.584 0.121 0.000 1.164 258 A CA 1.624 53.715 52.037 0.090 0.000 0.643 258 A CB -0.806 18.238 19.000 0.074 0.000 0.806 258 A HN 0.882 nan 8.150 nan 0.000 0.451 259 D N -0.173 120.323 120.400 0.160 0.000 2.117 259 D HA -0.107 4.582 4.640 0.082 0.000 0.197 259 D C 1.914 178.375 176.300 0.269 0.000 0.987 259 D CA 1.294 55.449 54.000 0.259 0.000 0.829 259 D CB -0.206 40.728 40.800 0.224 0.000 0.961 259 D HN 0.489 nan 8.370 nan 0.000 0.460 260 K N 0.186 120.698 120.400 0.188 0.000 2.148 260 K HA 0.003 4.372 4.320 0.082 0.000 0.204 260 K C 2.120 178.860 176.600 0.233 0.000 1.050 260 K CA 0.506 56.893 56.287 0.167 0.000 0.942 260 K CB 0.230 32.789 32.500 0.100 0.000 0.724 260 K HN -0.024 nan 8.250 nan 0.000 0.446 261 R N 0.688 121.326 120.500 0.229 0.000 2.092 261 R HA -0.087 4.302 4.340 0.082 0.000 0.231 261 R C 2.453 178.924 176.300 0.284 0.000 1.119 261 R CA 1.610 57.890 56.100 0.299 0.000 0.970 261 R CB -0.340 30.058 30.300 0.163 0.000 0.864 261 R HN 0.172 nan 8.270 nan 0.000 0.440 262 K N -0.449 119.994 120.400 0.072 0.000 2.262 262 K HA -0.002 4.367 4.320 0.082 0.000 0.200 262 K C 1.426 177.839 176.600 -0.312 0.000 1.049 262 K CA 0.894 57.011 56.287 -0.283 0.000 0.979 262 K CB -0.138 32.034 32.500 -0.547 0.000 0.773 262 K HN 0.221 nan 8.250 nan 0.000 0.474 263 Y N -1.052 119.469 120.300 0.367 0.000 2.432 263 Y HA 0.420 5.019 4.550 0.081 0.000 0.252 263 Y C 1.066 177.129 175.900 0.272 0.000 1.097 263 Y CA -0.320 57.974 58.100 0.323 0.000 1.250 263 Y CB 1.411 39.978 38.460 0.178 0.000 1.245 263 Y HN 0.462 nan 8.280 nan 0.000 0.522 264 G N 0.680 109.640 108.800 0.267 0.000 2.539 264 G HA2 -0.040 3.969 3.960 0.082 0.000 0.686 264 G HA3 -0.040 3.969 3.960 0.082 0.000 0.686 264 G C -1.887 172.937 174.900 -0.128 0.000 1.258 264 G CA -0.858 44.063 45.100 -0.298 0.000 0.846 264 G HN -0.011 nan 8.290 nan 0.000 0.647 265 D N 1.575 121.842 120.400 -0.222 0.000 2.454 265 D HA 0.570 5.259 4.640 0.082 0.000 0.225 265 D C -0.976 175.264 176.300 -0.100 0.000 1.081 265 D CA -2.261 51.678 54.000 -0.102 0.000 0.864 265 D CB 1.738 42.483 40.800 -0.092 0.000 1.040 265 D HN 0.017 nan 8.370 nan 0.000 0.517 266 P HA -0.060 nan 4.420 nan 0.000 0.221 266 P C 0.336 177.527 177.300 -0.182 0.000 1.145 266 P CA 0.874 63.953 63.100 -0.035 0.000 0.795 266 P CB 0.420 32.202 31.700 0.135 0.000 0.775 267 D N -1.443 118.867 120.400 -0.150 0.000 2.349 267 D HA 0.154 4.843 4.640 0.082 0.000 0.214 267 D C 0.803 176.964 176.300 -0.231 0.000 1.063 267 D CA 0.170 54.044 54.000 -0.210 0.000 0.847 267 D CB 0.184 40.901 40.800 -0.137 0.000 0.933 267 D HN 0.099 nan 8.370 nan 0.000 0.513 268 A N 0.012 122.713 122.820 -0.198 0.000 2.304 268 A HA 0.461 4.830 4.320 0.082 0.000 0.301 268 A C -0.176 177.341 177.584 -0.111 0.000 1.132 268 A CA -0.412 51.459 52.037 -0.277 0.000 0.819 268 A CB 0.189 19.030 19.000 -0.265 0.000 1.094 268 A HN 0.128 nan 8.150 nan 0.000 0.492 269 F N -0.685 119.244 119.950 -0.036 0.000 3.091 269 F HA -0.191 4.385 4.527 0.083 0.000 0.288 269 F C 0.897 176.733 175.800 0.060 0.000 0.907 269 F CA 0.998 59.022 58.000 0.040 0.000 1.028 269 F CB -1.590 37.497 39.000 0.144 0.000 1.022 269 F HN 0.647 nan 8.300 nan 0.000 0.665 270 R N 1.484 121.983 120.500 -0.002 0.000 2.410 270 R HA 0.369 4.759 4.340 0.082 0.000 0.288 270 R C -2.033 174.230 176.300 -0.062 0.000 1.051 270 R CA -1.583 54.428 56.100 -0.149 0.000 1.021 270 R CB 0.666 30.629 30.300 -0.562 0.000 1.032 270 R HN -0.099 nan 8.270 nan 0.000 0.481 271 P HA 0.043 nan 4.420 nan 0.000 0.271 271 P C -0.788 176.491 177.300 -0.035 0.000 1.216 271 P CA -0.225 62.896 63.100 0.034 0.000 0.776 271 P CB 0.774 32.549 31.700 0.125 0.000 0.881 272 A N 5.593 128.390 122.820 -0.038 0.000 2.524 272 A HA 0.198 4.567 4.320 0.082 0.000 0.250 272 A C -1.150 176.422 177.584 -0.020 0.000 1.078 272 A CA -0.757 51.253 52.037 -0.045 0.000 0.761 272 A CB -0.918 18.051 19.000 -0.052 0.000 1.012 272 A HN 0.395 nan 8.150 nan 0.000 0.500 273 P HA -0.132 nan 4.420 nan 0.000 0.216 273 P C 1.649 178.949 177.300 -0.000 0.000 1.150 273 P CA 1.875 64.974 63.100 -0.001 0.000 0.837 273 P CB 0.162 31.859 31.700 -0.004 0.000 0.786 274 G N -1.192 107.601 108.800 -0.012 0.000 2.421 274 G HA2 -0.161 3.849 3.960 0.082 0.000 0.217 274 G HA3 -0.161 3.849 3.960 0.082 0.000 0.217 274 G C 1.297 176.187 174.900 -0.018 0.000 1.143 274 G CA 1.629 46.719 45.100 -0.017 0.000 0.784 274 G HN 0.412 nan 8.290 nan 0.000 0.541 275 T N -4.853 109.695 114.554 -0.011 0.000 2.954 275 T HA 0.394 4.793 4.350 0.082 0.000 0.252 275 T C 1.872 176.636 174.700 0.107 0.000 0.983 275 T CA 0.949 63.048 62.100 -0.002 0.000 0.941 275 T CB 0.433 69.263 68.868 -0.064 0.000 1.141 275 T HN 1.333 nan 8.240 nan 0.000 0.500 276 G N 1.862 110.718 108.800 0.094 0.000 2.184 276 G HA2 -0.223 3.786 3.960 0.082 0.000 0.264 276 G HA3 -0.223 3.786 3.960 0.082 0.000 0.264 276 G C -0.013 174.946 174.900 0.098 0.000 0.975 276 G CA 0.249 45.456 45.100 0.178 0.000 0.642 276 G HN 0.659 nan 8.290 nan 0.000 0.536 277 L N 0.799 121.959 121.223 -0.104 0.000 2.455 277 L HA 0.424 4.813 4.340 0.082 0.000 0.272 277 L C 0.682 177.458 176.870 -0.156 0.000 1.174 277 L CA -0.413 54.223 54.840 -0.341 0.000 0.869 277 L CB 1.214 43.079 42.059 -0.323 0.000 1.130 277 L HN -0.026 nan 8.230 nan 0.000 0.474 278 V N 2.401 122.229 119.914 -0.144 0.000 2.435 278 V HA 0.149 4.318 4.120 0.082 0.000 0.290 278 V C -0.046 176.045 176.094 -0.006 0.000 1.030 278 V CA -0.660 61.643 62.300 0.005 0.000 0.881 278 V CB 1.742 33.641 31.823 0.127 0.000 0.983 278 V HN 0.611 nan 8.190 nan 0.000 0.445 279 D N 5.200 125.610 120.400 0.016 0.000 2.352 279 D HA 0.178 4.867 4.640 0.082 0.000 0.245 279 D C 0.560 176.915 176.300 0.093 0.000 1.224 279 D CA -0.247 53.755 54.000 0.003 0.000 0.879 279 D CB 1.136 41.906 40.800 -0.050 0.000 1.057 279 D HN 0.311 nan 8.370 nan 0.000 0.491 280 M N 2.332 121.982 119.600 0.083 0.000 2.494 280 M HA -0.037 4.492 4.480 0.082 0.000 0.232 280 M C 1.789 178.148 176.300 0.099 0.000 1.137 280 M CA 0.111 55.484 55.300 0.121 0.000 1.012 280 M CB -0.492 32.087 32.600 -0.035 0.000 1.567 280 M HN 0.368 nan 8.290 nan 0.000 0.486 281 S N 0.487 116.224 115.700 0.061 0.000 2.419 281 S HA -0.085 4.435 4.470 0.082 0.000 0.233 281 S C 1.798 176.434 174.600 0.060 0.000 1.016 281 S CA 0.750 58.973 58.200 0.038 0.000 0.974 281 S CB -0.285 62.921 63.200 0.010 0.000 0.786 281 S HN 0.517 nan 8.310 nan 0.000 0.492 282 R N 1.100 121.653 120.500 0.088 0.000 2.317 282 R HA 0.225 4.614 4.340 0.082 0.000 0.208 282 R C -0.270 176.203 176.300 0.289 0.000 0.914 282 R CA 0.265 56.427 56.100 0.104 0.000 1.060 282 R CB -0.151 30.118 30.300 -0.051 0.000 1.015 282 R HN 0.395 nan 8.270 nan 0.000 0.498 283 D N 1.088 121.688 120.400 0.334 0.000 2.358 283 D HA -0.002 4.687 4.640 0.082 0.000 0.258 283 D C 0.262 176.620 176.300 0.097 0.000 1.223 283 D CA 0.363 54.458 54.000 0.157 0.000 0.886 283 D CB 0.665 41.327 40.800 -0.231 0.000 1.120 283 D HN -0.024 nan 8.370 nan 0.000 0.482 284 R N 2.707 123.290 120.500 0.137 0.000 2.596 284 R HA 0.202 4.592 4.340 0.082 0.000 0.369 284 R C 0.002 176.395 176.300 0.156 0.000 1.042 284 R CA -0.448 55.727 56.100 0.126 0.000 1.120 284 R CB 0.049 30.424 30.300 0.123 0.000 1.353 284 R HN 0.436 nan 8.270 nan 0.000 0.564 285 N N 0.818 119.636 118.700 0.196 0.000 2.741 285 N HA -0.205 4.584 4.740 0.082 0.000 0.250 285 N C -0.593 175.047 175.510 0.217 0.000 1.115 285 N CA 1.034 54.266 53.050 0.302 0.000 0.724 285 N CB -1.251 37.467 38.487 0.384 0.000 1.090 285 N HN 0.343 nan 8.380 nan 0.000 0.558 286 I N 1.826 122.523 120.570 0.212 0.000 2.342 286 I HA 0.248 4.467 4.170 0.082 0.000 0.291 286 I C -1.688 174.559 176.117 0.216 0.000 1.010 286 I CA -1.643 59.768 61.300 0.184 0.000 1.308 286 I CB 1.309 39.420 38.000 0.185 0.000 1.400 286 I HN -0.166 nan 8.210 nan 0.000 0.488 287 P HA 0.139 nan 4.420 nan 0.000 0.276 287 P C -0.674 176.546 177.300 -0.134 0.000 1.252 287 P CA -0.767 62.357 63.100 0.041 0.000 0.802 287 P CB 0.709 32.407 31.700 -0.002 0.000 1.035 288 R N 0.967 121.090 120.500 -0.627 0.000 2.585 288 R HA 0.118 4.507 4.340 0.082 0.000 0.275 288 R C -0.126 175.898 176.300 -0.459 0.000 1.018 288 R CA 0.171 55.478 56.100 -1.321 0.000 1.072 288 R CB -0.107 28.772 30.300 -2.368 0.000 0.953 288 R HN 0.428 nan 8.270 nan 0.000 0.419 289 S N 5.666 121.183 115.700 -0.304 0.000 2.564 289 S HA 0.163 4.682 4.470 0.082 0.000 0.278 289 S C -2.222 172.377 174.600 -0.001 0.000 1.333 289 S CA -0.926 57.222 58.200 -0.086 0.000 1.048 289 S CB 1.100 64.271 63.200 -0.048 0.000 0.900 289 S HN 0.559 nan 8.310 nan 0.000 0.505 290 P HA 0.076 nan 4.420 nan 0.000 0.265 290 P C 0.746 178.058 177.300 0.021 0.000 1.193 290 P CA 0.001 63.138 63.100 0.061 0.000 0.765 290 P CB 0.374 32.034 31.700 -0.066 0.000 0.823 291 T N -1.919 112.671 114.554 0.059 0.000 3.037 291 T HA 0.145 4.544 4.350 0.082 0.000 0.252 291 T C 0.483 175.192 174.700 0.015 0.000 1.073 291 T CA 0.245 62.337 62.100 -0.014 0.000 1.091 291 T CB 0.039 68.913 68.868 0.009 0.000 0.935 291 T HN 0.278 nan 8.240 nan 0.000 0.488 292 S N 2.189 117.882 115.700 -0.012 0.000 2.538 292 S HA 0.602 5.121 4.470 0.082 0.000 0.288 292 S C -2.971 171.596 174.600 -0.056 0.000 1.108 292 S CA -1.244 56.942 58.200 -0.023 0.000 0.971 292 S CB 1.853 65.040 63.200 -0.023 0.000 1.041 292 S HN 0.086 nan 8.310 nan 0.000 0.483 293 P HA 0.323 nan 4.420 nan 0.000 0.268 293 P C 1.045 178.302 177.300 -0.070 0.000 1.204 293 P CA 0.836 63.905 63.100 -0.051 0.000 0.768 293 P CB 0.282 31.963 31.700 -0.032 0.000 0.842 294 G N 0.495 109.243 108.800 -0.087 0.000 2.317 294 G HA2 -0.228 3.781 3.960 0.082 0.000 0.227 294 G HA3 -0.228 3.781 3.960 0.082 0.000 0.227 294 G C 0.324 175.136 174.900 -0.146 0.000 1.042 294 G CA 0.185 45.226 45.100 -0.098 0.000 0.623 294 G HN 0.874 nan 8.290 nan 0.000 0.509 295 E N 1.022 121.108 120.200 -0.190 0.000 2.046 295 E HA 0.683 5.082 4.350 0.082 0.000 0.279 295 E C 0.497 176.799 176.600 -0.497 0.000 0.989 295 E CA 0.444 56.663 56.400 -0.301 0.000 0.798 295 E CB 0.725 30.257 29.700 -0.280 0.000 1.086 295 E HN 1.664 nan 8.360 nan 0.000 0.399 296 G N 0.587 109.088 108.800 -0.497 0.000 2.491 296 G HA2 0.726 4.735 3.960 0.082 0.000 0.327 296 G HA3 0.726 4.735 3.960 0.082 0.000 0.327 296 G C -0.819 173.614 174.900 -0.779 0.000 1.189 296 G CA -0.583 44.196 45.100 -0.535 0.000 0.956 296 G HN 0.416 nan 8.290 nan 0.000 0.491 297 F N -0.407 119.417 119.950 -0.210 0.000 2.532 297 F HA 0.475 5.051 4.527 0.081 0.000 0.321 297 F C 0.569 176.228 175.800 -0.234 0.000 1.089 297 F CA -0.959 56.879 58.000 -0.271 0.000 0.926 297 F CB 2.167 40.927 39.000 -0.401 0.000 1.168 297 F HN 0.417 nan 8.300 nan 0.000 0.459 298 V N 0.490 120.363 119.914 -0.068 0.000 2.834 298 V HA 0.280 4.449 4.120 0.082 0.000 0.301 298 V C 0.751 176.844 176.094 -0.002 0.000 1.066 298 V CA -0.663 61.570 62.300 -0.113 0.000 1.052 298 V CB 1.172 32.836 31.823 -0.265 0.000 1.021 298 V HN 0.875 nan 8.190 nan 0.000 0.480 299 N N 2.476 121.139 118.700 -0.061 0.000 2.216 299 N HA 0.061 4.850 4.740 0.082 0.000 0.183 299 N C 0.161 175.835 175.510 0.272 0.000 1.017 299 N CA 1.538 54.612 53.050 0.040 0.000 0.861 299 N CB -0.441 37.995 38.487 -0.085 0.000 0.986 299 N HN 0.869 nan 8.380 nan 0.000 0.428 300 F N -2.701 117.380 119.950 0.218 0.000 2.745 300 F HA 0.711 5.286 4.527 0.080 0.000 0.316 300 F C -1.735 173.876 175.800 -0.314 0.000 1.155 300 F CA -1.893 56.037 58.000 -0.116 0.000 0.937 300 F CB 0.731 39.637 39.000 -0.156 0.000 1.361 300 F HN -0.246 nan 8.300 nan 0.000 0.472 301 D N -0.274 119.981 120.400 -0.241 0.000 2.819 301 D HA 0.457 5.146 4.640 0.082 0.000 0.232 301 D C -2.080 174.228 176.300 0.013 0.000 1.160 301 D CA -0.287 53.723 54.000 0.016 0.000 0.858 301 D CB 2.103 42.868 40.800 -0.059 0.000 1.610 301 D HN 0.546 nan 8.370 nan 0.000 0.481 302 Y N 0.178 120.646 120.300 0.281 0.000 2.409 302 Y HA 0.639 5.237 4.550 0.080 0.000 0.343 302 Y C 0.792 176.726 175.900 0.057 0.000 0.973 302 Y CA -0.725 57.462 58.100 0.144 0.000 1.064 302 Y CB 2.754 41.191 38.460 -0.038 0.000 1.207 302 Y HN 0.392 nan 8.280 nan 0.000 0.452 303 G N 2.725 111.455 108.800 -0.117 0.000 2.683 303 G HA2 0.215 4.224 3.960 0.082 0.000 0.299 303 G HA3 0.215 4.224 3.960 0.082 0.000 0.299 303 G C -1.989 172.963 174.900 0.086 0.000 1.432 303 G CA -0.579 44.209 45.100 -0.520 0.000 0.978 303 G HN 0.653 nan 8.290 nan 0.000 0.513 304 W N 5.875 127.179 121.300 0.007 0.000 2.335 304 W HA 0.368 5.075 4.660 0.079 0.000 0.306 304 W C -0.599 175.806 176.519 -0.190 0.000 1.216 304 W CA -1.057 56.289 57.345 0.002 0.000 1.237 304 W CB 1.110 30.557 29.460 -0.022 0.000 1.243 304 W HN 0.481 nan 8.180 nan 0.000 0.493 305 F N 5.017 124.282 119.950 -1.142 0.000 2.315 305 F HA 0.290 4.865 4.527 0.080 0.000 0.284 305 F C 1.542 176.660 175.800 -1.137 0.000 1.049 305 F CA 2.202 59.353 58.000 -1.415 0.000 1.323 305 F CB -0.113 37.819 39.000 -1.779 0.000 1.113 305 F HN 0.565 nan 8.300 nan 0.000 0.544 306 G N 0.798 108.716 108.800 -1.470 0.000 2.833 306 G HA2 0.006 4.015 3.960 0.082 0.000 0.260 306 G HA3 0.006 4.015 3.960 0.082 0.000 0.260 306 G C 0.182 174.722 174.900 -0.600 0.000 1.412 306 G CA 0.127 44.597 45.100 -1.051 0.000 0.986 306 G HN 1.363 nan 8.290 nan 0.000 0.556 307 A N -0.375 122.081 122.820 -0.607 0.000 3.339 307 A HA 0.651 5.021 4.320 0.082 0.000 0.219 307 A C 0.041 177.428 177.584 -0.328 0.000 0.974 307 A CA 0.499 52.352 52.037 -0.306 0.000 1.050 307 A CB 0.192 19.133 19.000 -0.099 0.000 1.271 307 A HN 0.648 nan 8.150 nan 0.000 0.565 308 Q N 0.350 119.741 119.800 -0.682 0.000 2.352 308 Q HA 0.268 4.657 4.340 0.082 0.000 0.260 308 Q C 1.516 177.516 176.000 0.000 0.000 0.976 308 Q CA 0.515 56.123 55.803 -0.324 0.000 0.881 308 Q CB 1.010 29.499 28.738 -0.415 0.000 1.235 308 Q HN 0.644 nan 8.270 nan 0.000 0.419 309 T N -1.927 112.632 114.554 0.009 0.000 3.043 309 T HA -0.082 4.317 4.350 0.082 0.000 0.263 309 T C 0.627 175.368 174.700 0.068 0.000 1.094 309 T CA 0.128 62.253 62.100 0.042 0.000 1.127 309 T CB 0.096 68.976 68.868 0.021 0.000 0.905 309 T HN 0.545 nan 8.240 nan 0.000 0.490 310 E N 1.756 122.008 120.200 0.087 0.000 2.868 310 E HA 0.222 4.621 4.350 0.082 0.000 0.246 310 E C 1.106 177.770 176.600 0.107 0.000 0.962 310 E CA 0.410 56.871 56.400 0.101 0.000 0.955 310 E CB 0.178 29.956 29.700 0.130 0.000 0.903 310 E HN 0.373 nan 8.360 nan 0.000 0.524 311 A N 4.617 127.475 122.820 0.063 0.000 1.970 311 A HA -0.078 4.291 4.320 0.082 0.000 0.216 311 A C 0.932 178.536 177.584 0.034 0.000 1.170 311 A CA 0.947 53.001 52.037 0.029 0.000 0.645 311 A CB -0.172 18.833 19.000 0.008 0.000 0.816 311 A HN 0.668 nan 8.150 nan 0.000 0.447 312 D N 0.198 120.639 120.400 0.067 0.000 2.338 312 D HA 0.434 5.123 4.640 0.082 0.000 0.255 312 D C 1.220 177.599 176.300 0.131 0.000 1.237 312 D CA 0.536 54.585 54.000 0.082 0.000 0.883 312 D CB 1.252 42.105 40.800 0.090 0.000 1.087 312 D HN 0.154 nan 8.370 nan 0.000 0.485 313 A N 4.411 127.294 122.820 0.106 0.000 1.940 313 A HA -0.213 4.156 4.320 0.082 0.000 0.219 313 A C 1.642 179.357 177.584 0.217 0.000 1.176 313 A CA 1.348 53.465 52.037 0.134 0.000 0.631 313 A CB -0.160 18.826 19.000 -0.023 0.000 0.814 313 A HN 0.575 nan 8.150 nan 0.000 0.446 314 D N -0.484 120.065 120.400 0.249 0.000 2.350 314 D HA -0.038 4.651 4.640 0.082 0.000 0.216 314 D C 1.490 177.973 176.300 0.304 0.000 0.968 314 D CA 0.909 55.106 54.000 0.328 0.000 0.894 314 D CB -0.075 40.873 40.800 0.246 0.000 0.909 314 D HN 0.542 nan 8.370 nan 0.000 0.520 315 K N 0.118 120.674 120.400 0.261 0.000 2.374 315 K HA 0.055 4.424 4.320 0.082 0.000 0.196 315 K C 0.758 177.526 176.600 0.281 0.000 1.023 315 K CA 0.053 56.481 56.287 0.235 0.000 1.103 315 K CB 0.569 33.169 32.500 0.167 0.000 0.848 315 K HN 0.153 nan 8.250 nan 0.000 0.528 316 T N -1.114 113.668 114.554 0.380 0.000 2.868 316 T HA 0.319 4.718 4.350 0.082 0.000 0.292 316 T C 0.255 175.232 174.700 0.461 0.000 1.028 316 T CA -0.737 61.614 62.100 0.418 0.000 1.059 316 T CB 1.604 70.833 68.868 0.602 0.000 0.991 316 T HN -0.241 nan 8.240 nan 0.000 0.531 317 V N 2.129 122.187 119.914 0.239 0.000 2.459 317 V HA 0.454 4.623 4.120 0.082 0.000 0.295 317 V C -1.020 175.103 176.094 0.049 0.000 1.029 317 V CA -0.968 61.491 62.300 0.264 0.000 0.874 317 V CB 1.096 33.036 31.823 0.195 0.000 0.985 317 V HN 0.948 nan 8.190 nan 0.000 0.438 318 W N 2.192 123.630 121.300 0.231 0.000 2.471 318 W HA 0.619 5.325 4.660 0.077 0.000 0.318 318 W C 0.162 176.843 176.519 0.269 0.000 1.034 318 W CA -0.441 56.981 57.345 0.127 0.000 1.224 318 W CB 1.788 31.183 29.460 -0.108 0.000 1.335 318 W HN 0.388 nan 8.180 nan 0.000 0.452 319 T N 3.285 118.067 114.554 0.379 0.000 2.795 319 T HA 0.476 4.875 4.350 0.082 0.000 0.282 319 T C -0.939 173.981 174.700 0.366 0.000 0.980 319 T CA -0.429 61.879 62.100 0.347 0.000 1.012 319 T CB 0.469 69.494 68.868 0.261 0.000 0.936 319 T HN 0.477 nan 8.240 nan 0.000 0.457 320 H N -0.660 118.535 119.070 0.208 0.000 3.087 320 H HA 0.626 5.232 4.556 0.084 0.000 0.348 320 H C -0.163 175.316 175.328 0.251 0.000 1.092 320 H CA -1.322 54.867 56.048 0.235 0.000 1.285 320 H CB 0.503 30.468 29.762 0.338 0.000 1.875 320 H HN 0.745 nan 8.280 nan 0.000 0.512 321 G N 1.088 110.008 108.800 0.200 0.000 2.444 321 G HA2 0.158 4.167 3.960 0.082 0.000 0.268 321 G HA3 0.158 4.167 3.960 0.082 0.000 0.268 321 G C 0.498 175.521 174.900 0.204 0.000 1.203 321 G CA -0.383 44.803 45.100 0.143 0.000 0.835 321 G HN 0.883 nan 8.290 nan 0.000 0.543 322 N N 0.182 118.944 118.700 0.103 0.000 2.216 322 N HA -0.013 4.776 4.740 0.082 0.000 0.183 322 N C 0.650 176.155 175.510 -0.007 0.000 1.017 322 N CA 1.739 54.750 53.050 -0.066 0.000 0.861 322 N CB -0.298 38.060 38.487 -0.216 0.000 0.986 322 N HN 0.837 nan 8.380 nan 0.000 0.428 323 H N -4.714 114.405 119.070 0.081 0.000 2.887 323 H HA 0.353 4.959 4.556 0.082 0.000 0.290 323 H C -0.976 174.408 175.328 0.092 0.000 1.429 323 H CA -1.481 54.593 56.048 0.044 0.000 1.137 323 H CB -0.233 29.463 29.762 -0.111 0.000 1.824 323 H HN 0.014 nan 8.280 nan 0.000 0.520 324 Y N -0.622 119.865 120.300 0.312 0.000 2.511 324 Y HA 0.310 4.910 4.550 0.084 0.000 0.347 324 Y C 0.407 176.492 175.900 0.309 0.000 1.257 324 Y CA -0.557 57.679 58.100 0.228 0.000 1.469 324 Y CB 0.205 38.722 38.460 0.095 0.000 1.353 324 Y HN 0.877 nan 8.280 nan 0.000 0.617 325 H N 2.480 121.746 119.070 0.327 0.000 2.944 325 H HA 0.522 5.126 4.556 0.081 0.000 0.278 325 H C -0.897 174.567 175.328 0.226 0.000 1.083 325 H CA -0.346 55.821 56.048 0.198 0.000 1.479 325 H CB 0.135 29.968 29.762 0.119 0.000 1.486 325 H HN 0.840 nan 8.280 nan 0.000 0.493 326 A N 7.729 130.492 122.820 -0.095 0.000 3.317 326 A HA 0.269 4.638 4.320 0.082 0.000 0.307 326 A C -2.062 175.414 177.584 -0.181 0.000 1.003 326 A CA -1.003 50.959 52.037 -0.124 0.000 0.882 326 A CB 0.542 19.506 19.000 -0.060 0.000 1.136 326 A HN 0.630 nan 8.150 nan 0.000 0.488 327 P HA -0.114 nan 4.420 nan 0.000 0.220 327 P C 0.352 177.607 177.300 -0.075 0.000 1.148 327 P CA 1.177 64.164 63.100 -0.188 0.000 0.803 327 P CB 0.248 31.810 31.700 -0.230 0.000 0.782 328 N N -0.638 118.015 118.700 -0.079 0.000 2.214 328 N HA 0.149 4.938 4.740 0.082 0.000 0.214 328 N C 1.036 176.525 175.510 -0.035 0.000 1.132 328 N CA 0.245 53.270 53.050 -0.042 0.000 0.856 328 N CB 0.990 39.456 38.487 -0.035 0.000 1.020 328 N HN 0.164 nan 8.380 nan 0.000 0.509 329 G N -0.484 108.289 108.800 -0.045 0.000 3.108 329 G HA2 0.222 4.231 3.960 0.082 0.000 0.268 329 G HA3 0.222 4.231 3.960 0.082 0.000 0.268 329 G C 0.662 175.528 174.900 -0.056 0.000 1.361 329 G CA -0.195 44.879 45.100 -0.042 0.000 1.047 329 G HN -0.009 nan 8.290 nan 0.000 0.540 330 S N -1.190 114.470 115.700 -0.067 0.000 2.368 330 S HA -0.077 4.443 4.470 0.082 0.000 0.225 330 S C 2.401 176.922 174.600 -0.132 0.000 1.030 330 S CA 1.428 59.579 58.200 -0.082 0.000 0.999 330 S CB -0.455 62.697 63.200 -0.079 0.000 0.844 330 S HN 0.385 nan 8.310 nan 0.000 0.459 331 L N 0.680 121.779 121.223 -0.207 0.000 2.083 331 L HA 0.139 4.528 4.340 0.082 0.000 0.209 331 L C 1.468 178.186 176.870 -0.253 0.000 1.083 331 L CA 0.677 55.276 54.840 -0.402 0.000 0.752 331 L CB -0.935 40.739 42.059 -0.641 0.000 0.899 331 L HN 0.691 nan 8.230 nan 0.000 0.433 332 G N -1.374 107.381 108.800 -0.074 0.000 2.756 332 G HA2 -0.093 3.917 3.960 0.082 0.000 0.678 332 G HA3 -0.093 3.917 3.960 0.082 0.000 0.678 332 G C -0.226 174.787 174.900 0.189 0.000 1.349 332 G CA -0.640 44.498 45.100 0.064 0.000 0.847 332 G HN 0.506 nan 8.290 nan 0.000 0.548 333 A N 0.506 123.453 122.820 0.212 0.000 2.498 333 A HA 0.528 4.897 4.320 0.082 0.000 0.239 333 A C 1.047 178.898 177.584 0.445 0.000 1.068 333 A CA 1.136 53.369 52.037 0.327 0.000 0.766 333 A CB 0.278 19.487 19.000 0.348 0.000 1.003 333 A HN 1.994 nan 8.150 nan 0.000 0.497 334 M N 3.080 122.974 119.600 0.489 0.000 2.248 334 M HA 0.118 4.647 4.480 0.082 0.000 0.345 334 M C -0.498 175.884 176.300 0.137 0.000 1.243 334 M CA 0.921 56.287 55.300 0.111 0.000 1.090 334 M CB 0.072 32.726 32.600 0.090 0.000 1.683 334 M HN 0.758 nan 8.290 nan 0.000 0.450 335 H N 3.459 122.472 119.070 -0.094 0.000 2.538 335 H HA 0.460 5.060 4.556 0.074 0.000 0.353 335 H C -1.226 174.085 175.328 -0.028 0.000 1.109 335 H CA -1.056 54.958 56.048 -0.056 0.000 1.192 335 H CB 1.989 31.750 29.762 -0.002 0.000 1.555 335 H HN 0.479 nan 8.280 nan 0.000 0.518 336 V N 4.364 124.216 119.914 -0.104 0.000 2.394 336 V HA 0.118 4.287 4.120 0.082 0.000 0.282 336 V C -0.683 175.301 176.094 -0.183 0.000 1.031 336 V CA -0.509 61.674 62.300 -0.194 0.000 0.881 336 V CB 0.429 31.878 31.823 -0.624 0.000 0.982 336 V HN 0.551 nan 8.190 nan 0.000 0.451 337 Y N 2.591 122.753 120.300 -0.230 0.000 2.361 337 Y HA 0.499 5.103 4.550 0.090 0.000 0.332 337 Y C 0.547 176.399 175.900 -0.080 0.000 1.101 337 Y CA -0.924 57.070 58.100 -0.176 0.000 1.137 337 Y CB 1.499 39.718 38.460 -0.402 0.000 1.207 337 Y HN 0.598 nan 8.280 nan 0.000 0.463 338 E N 1.789 122.152 120.200 0.271 0.000 2.186 338 E HA 0.450 4.849 4.350 0.082 0.000 0.255 338 E C -1.126 175.729 176.600 0.426 0.000 0.881 338 E CA -0.509 56.104 56.400 0.354 0.000 0.752 338 E CB 1.221 31.129 29.700 0.347 0.000 1.176 338 E HN 0.430 nan 8.360 nan 0.000 0.421 339 S N 2.690 118.720 115.700 0.550 0.000 2.503 339 S HA 0.338 4.857 4.470 0.082 0.000 0.301 339 S C -0.092 174.828 174.600 0.535 0.000 1.087 339 S CA -1.066 57.469 58.200 0.559 0.000 1.042 339 S CB 1.207 64.837 63.200 0.717 0.000 1.043 339 S HN 0.258 nan 8.310 nan 0.000 0.489 340 K N 1.201 121.860 120.400 0.431 0.000 2.336 340 K HA 0.105 4.474 4.320 0.082 0.000 0.262 340 K C 0.928 177.802 176.600 0.457 0.000 0.992 340 K CA -0.183 56.367 56.287 0.438 0.000 0.927 340 K CB 0.112 32.804 32.500 0.321 0.000 0.956 340 K HN 0.655 nan 8.250 nan 0.000 0.495 341 F N 2.685 122.840 119.950 0.341 0.000 2.161 341 F HA -0.193 4.383 4.527 0.081 0.000 0.300 341 F C 2.100 177.937 175.800 0.061 0.000 1.089 341 F CA 1.656 59.717 58.000 0.102 0.000 1.282 341 F CB 0.096 39.175 39.000 0.132 0.000 1.010 341 F HN 0.477 nan 8.300 nan 0.000 0.485 342 R N 0.064 120.572 120.500 0.014 0.000 2.096 342 R HA -0.172 4.217 4.340 0.082 0.000 0.235 342 R C 1.858 178.088 176.300 -0.116 0.000 1.127 342 R CA 1.690 57.723 56.100 -0.112 0.000 0.968 342 R CB -0.609 29.718 30.300 0.045 0.000 0.861 342 R HN 0.328 nan 8.270 nan 0.000 0.440 343 N N 0.069 118.788 118.700 0.031 0.000 2.120 343 N HA -0.221 4.568 4.740 0.082 0.000 0.188 343 N C 1.209 176.731 175.510 0.020 0.000 1.024 343 N CA 1.226 54.318 53.050 0.070 0.000 0.852 343 N CB -0.299 38.321 38.487 0.222 0.000 1.003 343 N HN 0.370 nan 8.380 nan 0.000 0.424 344 W N 1.765 122.958 121.300 -0.178 0.000 2.378 344 W HA -0.137 4.569 4.660 0.077 0.000 0.313 344 W C 1.834 178.167 176.519 -0.310 0.000 1.197 344 W CA 1.832 59.011 57.345 -0.275 0.000 1.304 344 W CB -0.504 28.693 29.460 -0.437 0.000 1.148 344 W HN 0.170 nan 8.180 nan 0.000 0.494 345 S N 0.020 115.292 115.700 -0.713 0.000 2.481 345 S HA -0.216 4.303 4.470 0.082 0.000 0.231 345 S C 1.608 175.883 174.600 -0.541 0.000 0.996 345 S CA 1.303 59.063 58.200 -0.734 0.000 0.942 345 S CB -0.495 62.183 63.200 -0.870 0.000 0.768 345 S HN 0.526 nan 8.310 nan 0.000 0.520 346 E N 1.960 121.893 120.200 -0.446 0.000 2.097 346 E HA 0.021 4.420 4.350 0.082 0.000 0.196 346 E C 1.313 177.636 176.600 -0.461 0.000 1.000 346 E CA 0.864 57.042 56.400 -0.370 0.000 0.804 346 E CB -0.768 28.749 29.700 -0.305 0.000 0.740 346 E HN 0.701 nan 8.360 nan 0.000 0.454 347 G N -0.949 107.487 108.800 -0.607 0.000 2.601 347 G HA2 -0.299 3.710 3.960 0.082 0.000 0.252 347 G HA3 -0.299 3.710 3.960 0.082 0.000 0.252 347 G C -0.641 173.849 174.900 -0.683 0.000 1.294 347 G CA 0.264 45.019 45.100 -0.574 0.000 0.912 347 G HN 0.330 nan 8.290 nan 0.000 0.574 348 Y N -1.499 118.784 120.300 -0.027 0.000 2.655 348 Y HA 0.521 5.119 4.550 0.079 0.000 0.336 348 Y C 1.458 177.269 175.900 -0.148 0.000 1.154 348 Y CA -0.005 58.058 58.100 -0.062 0.000 1.055 348 Y CB 1.484 39.926 38.460 -0.030 0.000 1.295 348 Y HN 0.954 nan 8.280 nan 0.000 0.465 349 S N -1.438 114.296 115.700 0.058 0.000 2.442 349 S HA -0.154 4.365 4.470 0.082 0.000 0.236 349 S C 0.654 175.079 174.600 -0.293 0.000 1.007 349 S CA 1.815 59.993 58.200 -0.038 0.000 0.965 349 S CB -0.393 62.849 63.200 0.071 0.000 0.773 349 S HN 0.773 nan 8.310 nan 0.000 0.504 350 D N 0.957 121.109 120.400 -0.413 0.000 2.218 350 D HA 0.051 4.740 4.640 0.082 0.000 0.204 350 D C -0.335 175.559 176.300 -0.676 0.000 0.976 350 D CA 0.940 54.450 54.000 -0.817 0.000 0.853 350 D CB -0.190 39.873 40.800 -1.228 0.000 0.939 350 D HN 0.521 nan 8.370 nan 0.000 0.481 351 F N 0.307 120.271 119.950 0.024 0.000 2.529 351 F HA 0.283 4.858 4.527 0.080 0.000 0.320 351 F C 0.281 176.057 175.800 -0.039 0.000 1.118 351 F CA -1.684 56.338 58.000 0.036 0.000 0.915 351 F CB 1.490 40.450 39.000 -0.067 0.000 1.161 351 F HN -0.243 nan 8.300 nan 0.000 0.445 352 D N 0.251 120.704 120.400 0.089 0.000 2.513 352 D HA 0.161 4.850 4.640 0.082 0.000 0.222 352 D C 0.149 176.163 176.300 -0.478 0.000 1.210 352 D CA -0.052 53.856 54.000 -0.153 0.000 0.825 352 D CB 0.416 41.134 40.800 -0.138 0.000 1.037 352 D HN 0.178 nan 8.370 nan 0.000 0.506 353 R N -0.079 120.004 120.500 -0.694 0.000 2.651 353 R HA 0.748 5.137 4.340 0.082 0.000 0.278 353 R C -0.338 175.437 176.300 -0.875 0.000 1.010 353 R CA -0.687 54.753 56.100 -1.100 0.000 0.896 353 R CB 2.235 31.494 30.300 -1.736 0.000 1.211 353 R HN 0.100 nan 8.270 nan 0.000 0.456 354 G N 0.078 108.538 108.800 -0.567 0.000 2.687 354 G HA2 0.677 4.686 3.960 0.082 0.000 0.301 354 G HA3 0.677 4.686 3.960 0.082 0.000 0.301 354 G C -1.430 173.483 174.900 0.021 0.000 1.416 354 G CA -0.356 44.681 45.100 -0.105 0.000 1.005 354 G HN 0.591 nan 8.290 nan 0.000 0.509 355 A N 1.430 124.283 122.820 0.056 0.000 2.365 355 A HA 0.779 5.148 4.320 0.082 0.000 0.318 355 A C -1.647 175.826 177.584 -0.186 0.000 1.091 355 A CA -0.678 51.409 52.037 0.083 0.000 0.763 355 A CB 1.155 20.228 19.000 0.122 0.000 1.248 355 A HN 0.654 nan 8.150 nan 0.000 0.442 356 Y N 1.583 122.007 120.300 0.207 0.000 2.369 356 Y HA 0.454 5.052 4.550 0.080 0.000 0.337 356 Y C 0.113 176.088 175.900 0.126 0.000 0.961 356 Y CA -0.344 57.877 58.100 0.202 0.000 1.186 356 Y CB 1.643 40.285 38.460 0.304 0.000 1.139 356 Y HN 0.392 nan 8.280 nan 0.000 0.494 357 V N 5.738 125.604 119.914 -0.081 0.000 2.472 357 V HA 0.398 4.567 4.120 0.082 0.000 0.290 357 V C 0.050 176.005 176.094 -0.231 0.000 1.037 357 V CA -0.886 61.256 62.300 -0.264 0.000 0.908 357 V CB 1.667 33.014 31.823 -0.793 0.000 0.985 357 V HN 0.574 nan 8.190 nan 0.000 0.454 358 I N 3.622 124.155 120.570 -0.063 0.000 2.377 358 I HA 0.567 4.786 4.170 0.082 0.000 0.293 358 I C 0.279 176.307 176.117 -0.149 0.000 0.987 358 I CA 0.225 61.461 61.300 -0.108 0.000 1.185 358 I CB 2.012 39.995 38.000 -0.028 0.000 1.341 358 I HN 0.718 nan 8.210 nan 0.000 0.455 359 T N 4.941 119.367 114.554 -0.214 0.000 2.618 359 T HA 0.670 5.069 4.350 0.082 0.000 0.286 359 T C -1.520 172.901 174.700 -0.465 0.000 1.027 359 T CA -0.411 61.588 62.100 -0.169 0.000 1.063 359 T CB 1.002 69.952 68.868 0.137 0.000 1.440 359 T HN 0.210 nan 8.240 nan 0.000 0.505 360 F N 1.140 121.120 119.950 0.050 0.000 2.563 360 F HA 0.746 5.323 4.527 0.083 0.000 0.316 360 F C 0.046 175.839 175.800 -0.012 0.000 1.076 360 F CA -0.959 57.037 58.000 -0.007 0.000 0.921 360 F CB 1.797 40.739 39.000 -0.097 0.000 1.209 360 F HN 0.581 nan 8.300 nan 0.000 0.462 361 I N -0.623 120.010 120.570 0.106 0.000 2.934 361 I HA 0.730 4.949 4.170 0.082 0.000 0.306 361 I C -3.062 172.863 176.117 -0.320 0.000 1.110 361 I CA -3.055 58.135 61.300 -0.183 0.000 1.019 361 I CB 2.401 40.375 38.000 -0.043 0.000 1.227 361 I HN 0.179 nan 8.210 nan 0.000 0.434 362 P HA 0.145 nan 4.420 nan 0.000 0.268 362 P C -0.074 177.053 177.300 -0.289 0.000 1.204 362 P CA -0.229 62.546 63.100 -0.541 0.000 0.768 362 P CB 0.670 31.879 31.700 -0.818 0.000 0.842 363 K N 1.481 121.824 120.400 -0.096 0.000 2.152 363 K HA -0.129 4.240 4.320 0.082 0.000 0.206 363 K C 1.763 178.403 176.600 0.066 0.000 1.048 363 K CA 1.975 58.267 56.287 0.009 0.000 0.933 363 K CB -0.348 32.168 32.500 0.027 0.000 0.721 363 K HN 0.560 nan 8.250 nan 0.000 0.447 364 S N -0.358 115.382 115.700 0.066 0.000 2.507 364 S HA -0.097 4.422 4.470 0.082 0.000 0.235 364 S C 0.511 175.317 174.600 0.344 0.000 0.988 364 S CA 0.060 58.362 58.200 0.171 0.000 0.944 364 S CB -0.263 63.037 63.200 0.167 0.000 0.762 364 S HN 0.161 nan 8.310 nan 0.000 0.526 365 W N 1.960 123.302 121.300 0.069 0.000 2.141 365 W HA 0.573 5.282 4.660 0.082 0.000 0.354 365 W C 1.077 177.619 176.519 0.038 0.000 1.297 365 W CA -1.441 55.939 57.345 0.059 0.000 1.380 365 W CB -0.136 29.375 29.460 0.084 0.000 1.168 365 W HN 0.154 nan 8.180 nan 0.000 0.639 366 N N -0.934 117.894 118.700 0.212 0.000 2.377 366 N HA -0.025 4.764 4.740 0.082 0.000 0.259 366 N C 0.917 176.447 175.510 0.033 0.000 1.332 366 N CA 0.361 53.456 53.050 0.075 0.000 0.877 366 N CB 0.073 38.524 38.487 -0.060 0.000 1.299 366 N HN 0.309 nan 8.380 nan 0.000 0.501 367 T N -3.447 111.174 114.554 0.111 0.000 3.088 367 T HA 0.262 4.662 4.350 0.082 0.000 0.259 367 T C 0.819 175.616 174.700 0.162 0.000 1.122 367 T CA 0.341 62.464 62.100 0.039 0.000 1.095 367 T CB 0.196 69.117 68.868 0.089 0.000 0.930 367 T HN 0.120 nan 8.240 nan 0.000 0.508 368 A N 2.753 125.706 122.820 0.223 0.000 3.258 368 A HA 0.610 4.979 4.320 0.082 0.000 0.318 368 A C -2.723 174.880 177.584 0.032 0.000 0.990 368 A CA -1.523 50.617 52.037 0.171 0.000 0.885 368 A CB 0.633 19.756 19.000 0.205 0.000 1.090 368 A HN 0.321 nan 8.150 nan 0.000 0.479 369 P HA 0.204 nan 4.420 nan 0.000 0.274 369 P C -0.183 177.095 177.300 -0.037 0.000 1.246 369 P CA -0.075 63.037 63.100 0.019 0.000 0.795 369 P CB 1.046 32.789 31.700 0.071 0.000 1.006 370 D N -0.347 120.043 120.400 -0.017 0.000 2.149 370 D HA -0.080 4.609 4.640 0.082 0.000 0.198 370 D C 1.003 177.281 176.300 -0.036 0.000 0.990 370 D CA 1.961 55.944 54.000 -0.029 0.000 0.839 370 D CB -0.318 40.481 40.800 -0.002 0.000 0.948 370 D HN 0.504 nan 8.370 nan 0.000 0.460 371 K N 0.231 120.625 120.400 -0.010 0.000 2.397 371 K HA 0.624 4.994 4.320 0.082 0.000 0.253 371 K C -0.905 175.714 176.600 0.032 0.000 0.932 371 K CA -0.708 55.581 56.287 0.003 0.000 0.795 371 K CB 2.097 34.606 32.500 0.016 0.000 1.159 371 K HN -0.070 nan 8.250 nan 0.000 0.424 372 V N 3.561 123.496 119.914 0.034 0.000 2.448 372 V HA 0.488 4.657 4.120 0.082 0.000 0.295 372 V C -0.356 175.807 176.094 0.116 0.000 1.025 372 V CA -0.986 61.377 62.300 0.105 0.000 0.859 372 V CB 1.557 33.413 31.823 0.055 0.000 0.988 372 V HN 0.834 nan 8.190 nan 0.000 0.431 373 K N 3.798 124.283 120.400 0.142 0.000 2.244 373 K HA 0.513 4.882 4.320 0.082 0.000 0.260 373 K C -0.561 176.118 176.600 0.131 0.000 0.951 373 K CA -0.655 55.688 56.287 0.095 0.000 0.826 373 K CB 2.147 34.661 32.500 0.023 0.000 1.108 373 K HN 0.644 nan 8.250 nan 0.000 0.433 374 Q N 0.973 120.836 119.800 0.105 0.000 2.332 374 Q HA 0.261 4.650 4.340 0.082 0.000 0.263 374 Q C 0.642 176.606 176.000 -0.060 0.000 0.979 374 Q CA 0.564 56.427 55.803 0.100 0.000 0.885 374 Q CB 0.971 29.779 28.738 0.116 0.000 1.218 374 Q HN 0.874 nan 8.270 nan 0.000 0.405 375 G N 1.890 110.546 108.800 -0.239 0.000 2.593 375 G HA2 -0.265 3.744 3.960 0.082 0.000 0.237 375 G HA3 -0.265 3.744 3.960 0.082 0.000 0.237 375 G C -1.610 172.997 174.900 -0.489 0.000 1.312 375 G CA -0.305 44.205 45.100 -0.984 0.000 0.896 375 G HN 0.678 nan 8.290 nan 0.000 0.574 376 W N 1.487 122.400 121.300 -0.646 0.000 3.439 376 W HA 0.505 5.206 4.660 0.068 0.000 0.323 376 W C -2.357 174.086 176.519 -0.127 0.000 1.174 376 W CA -0.993 56.221 57.345 -0.219 0.000 1.224 376 W CB 2.098 31.551 29.460 -0.011 0.000 1.348 376 W HN 0.773 nan 8.180 nan 0.000 0.498 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 62.913 63.100 -0.311 0.000 0.800 377 P CB 0.000 31.463 31.700 -0.395 0.000 0.726