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 3il5_1_B DATA FIRST_RESID 6 DATA SEQUENCE KNYARISCTS RYVPENCVTN HQLSEMMDTX DEWIHSRTGI SERRIVTQEN DATA SEQUENCE TSDLCHQVAK QLLEKSGKQA SEIDFILVAT VTPDFNMPSV ACQVQGAIGA DATA SEQUENCE TEAFAFDISA ACSGFVYALS MAEKLVLSGR YQTGLVIGGE TFSKMLDWTD DATA SEQUENCE RSTAVLFGDG AAGVLIEAAE TPHFLNEKLQ ADGQRWAALT SGYTINESPF DATA SEQUENCE YQGHKQASKT LQMEGRSIFD FAIKDVSQNI LSLVTDETVD YLLLHQANVR DATA SEQUENCE IIDKIARKTK ISREKFLTNM DKYGNTSAAS IPILLDEAVE NGTLILGSQQ DATA SEQUENCE RVVLTGFGGG LTWGSLLLTL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.473 176.600 -0.211 0.000 0.988 6 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 6 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 7 N N -0.395 118.049 118.700 -0.426 0.000 2.282 7 N HA 0.053 4.793 4.740 -0.000 0.000 0.185 7 N C -0.167 175.233 175.510 -0.183 0.000 1.099 7 N CA -0.175 52.687 53.050 -0.313 0.000 0.878 7 N CB 0.121 38.414 38.487 -0.323 0.000 0.993 7 N HN 0.087 nan 8.380 nan 0.000 0.481 8 Y N 1.423 121.763 120.300 0.067 0.000 2.300 8 Y HA 0.631 5.181 4.550 -0.000 0.000 0.328 8 Y C 0.466 176.425 175.900 0.099 0.000 1.270 8 Y CA -2.118 56.044 58.100 0.103 0.000 1.352 8 Y CB 0.526 39.087 38.460 0.168 0.000 1.286 8 Y HN -0.002 nan 8.280 nan 0.000 0.536 9 A N 2.507 125.502 122.820 0.291 0.000 2.355 9 A HA 0.947 5.267 4.320 -0.000 0.000 0.324 9 A C -0.613 177.187 177.584 0.360 0.000 1.117 9 A CA -0.990 51.152 52.037 0.175 0.000 0.785 9 A CB 1.290 20.239 19.000 -0.084 0.000 1.254 9 A HN 0.880 nan 8.150 nan 0.000 0.453 10 R N 0.847 121.457 120.500 0.183 0.000 2.774 10 R HA 0.725 5.065 4.340 -0.000 0.000 0.272 10 R C -1.566 174.792 176.300 0.097 0.000 1.000 10 R CA -0.779 55.339 56.100 0.029 0.000 0.906 10 R CB 1.112 31.010 30.300 -0.670 0.000 1.227 10 R HN 0.456 nan 8.270 nan 0.000 0.468 11 I N 2.478 123.084 120.570 0.060 0.000 2.452 11 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 11 I C 0.968 177.084 176.117 -0.002 0.000 1.079 11 I CA 0.021 61.356 61.300 0.059 0.000 1.387 11 I CB 1.650 39.684 38.000 0.056 0.000 1.404 11 I HN 0.968 nan 8.210 nan 0.000 0.522 12 S N 4.155 119.857 115.700 0.003 0.000 2.512 12 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 12 S C 0.223 174.818 174.600 -0.007 0.000 1.006 12 S CA -0.412 57.780 58.200 -0.014 0.000 0.915 12 S CB 0.399 63.587 63.200 -0.019 0.000 0.824 12 S HN 0.678 nan 8.310 nan 0.000 0.497 13 C N 1.617 120.919 119.300 0.003 0.000 3.283 13 C HA 0.706 5.166 4.460 -0.000 0.000 0.359 13 C C -0.880 174.117 174.990 0.012 0.000 1.160 13 C CA 0.151 59.170 59.018 0.001 0.000 1.232 13 C CB 0.924 28.660 27.740 -0.006 0.000 1.571 13 C HN 0.663 nan 8.230 nan 0.000 0.522 14 T N 1.145 115.701 114.554 0.004 0.000 2.907 14 T HA 0.872 5.222 4.350 -0.000 0.000 0.292 14 T C -0.680 174.016 174.700 -0.005 0.000 1.043 14 T CA -0.456 61.646 62.100 0.003 0.000 1.003 14 T CB 1.759 70.621 68.868 -0.011 0.000 1.084 14 T HN 1.455 nan 8.240 nan 0.000 0.483 15 S N 0.430 116.125 115.700 -0.009 0.000 2.537 15 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 15 S C -1.446 173.147 174.600 -0.013 0.000 1.148 15 S CA -1.010 57.188 58.200 -0.003 0.000 0.868 15 S CB 1.306 64.513 63.200 0.012 0.000 1.115 15 S HN 1.256 nan 8.310 nan 0.000 0.461 16 R N 1.790 122.290 120.500 -0.000 0.000 2.808 16 R HA 0.780 5.120 4.340 -0.000 0.000 0.272 16 R C -2.151 174.203 176.300 0.089 0.000 0.995 16 R CA -0.872 55.223 56.100 -0.008 0.000 0.917 16 R CB 1.270 31.513 30.300 -0.095 0.000 1.217 16 R HN 0.609 nan 8.270 nan 0.000 0.471 17 Y N 1.722 121.991 120.300 -0.053 0.000 2.399 17 Y HA 0.464 5.014 4.550 -0.000 0.000 0.327 17 Y C -1.685 174.210 175.900 -0.008 0.000 1.111 17 Y CA -0.603 57.483 58.100 -0.023 0.000 1.047 17 Y CB 2.047 40.496 38.460 -0.020 0.000 1.259 17 Y HN 0.717 nan 8.280 nan 0.000 0.434 18 V N 3.197 122.827 119.914 -0.473 0.000 3.001 18 V HA 0.839 4.959 4.120 -0.000 0.000 0.314 18 V C -2.922 172.891 176.094 -0.468 0.000 1.099 18 V CA -2.941 59.200 62.300 -0.265 0.000 0.989 18 V CB 1.776 33.591 31.823 -0.014 0.000 1.040 18 V HN 0.637 nan 8.190 nan 0.000 0.434 19 P HA 0.323 nan 4.420 nan 0.000 0.271 19 P C 0.273 177.515 177.300 -0.098 0.000 1.216 19 P CA -0.023 63.020 63.100 -0.095 0.000 0.776 19 P CB 0.611 32.327 31.700 0.025 0.000 0.881 20 E N 0.734 120.884 120.200 -0.084 0.000 2.268 20 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 20 E C 0.561 177.136 176.600 -0.042 0.000 0.995 20 E CA 0.442 56.803 56.400 -0.065 0.000 0.836 20 E CB -0.304 29.370 29.700 -0.044 0.000 0.763 20 E HN 0.440 nan 8.360 nan 0.000 0.491 21 N N 0.991 119.675 118.700 -0.027 0.000 2.429 21 N HA -0.063 4.677 4.740 -0.000 0.000 0.271 21 N C -1.503 173.990 175.510 -0.029 0.000 1.272 21 N CA 0.143 53.178 53.050 -0.025 0.000 0.921 21 N CB 0.373 38.849 38.487 -0.018 0.000 1.128 21 N HN 0.033 nan 8.380 nan 0.000 0.481 22 C N 4.818 124.094 119.300 -0.039 0.000 2.295 22 C HA 0.630 5.090 4.460 -0.000 0.000 0.331 22 C C -0.492 174.470 174.990 -0.046 0.000 1.280 22 C CA -0.547 58.442 59.018 -0.049 0.000 1.746 22 C CB -0.588 27.113 27.740 -0.065 0.000 2.328 22 C HN 0.497 nan 8.230 nan 0.000 0.521 23 V N 6.755 126.644 119.914 -0.043 0.000 2.409 23 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 23 V C 0.629 176.690 176.094 -0.055 0.000 1.020 23 V CA -0.237 62.039 62.300 -0.039 0.000 0.848 23 V CB 1.898 33.706 31.823 -0.025 0.000 0.990 23 V HN 0.993 nan 8.190 nan 0.000 0.430 24 T N 0.893 115.407 114.554 -0.066 0.000 2.918 24 T HA 0.288 4.638 4.350 -0.000 0.000 0.283 24 T C 1.025 175.631 174.700 -0.156 0.000 1.001 24 T CA -0.622 61.392 62.100 -0.144 0.000 1.041 24 T CB 1.085 69.862 68.868 -0.151 0.000 1.028 24 T HN 0.409 nan 8.240 nan 0.000 0.511 25 N N 0.848 119.382 118.700 -0.277 0.000 2.094 25 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 25 N C 1.717 177.159 175.510 -0.114 0.000 1.023 25 N CA 1.473 54.391 53.050 -0.220 0.000 0.857 25 N CB -0.726 37.589 38.487 -0.287 0.000 1.013 25 N HN 0.643 nan 8.380 nan 0.000 0.426 26 H N 1.197 120.247 119.070 -0.032 0.000 2.265 26 H HA -0.125 4.431 4.556 -0.000 0.000 0.293 26 H C 1.989 177.313 175.328 -0.006 0.000 1.089 26 H CA 1.536 57.575 56.048 -0.016 0.000 1.244 26 H CB -0.634 29.115 29.762 -0.022 0.000 1.355 26 H HN 0.478 nan 8.280 nan 0.000 0.485 27 Q N 0.134 119.998 119.800 0.107 0.000 2.096 27 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 27 Q C 2.707 178.730 176.000 0.038 0.000 0.982 27 Q CA 1.010 56.843 55.803 0.050 0.000 0.850 27 Q CB -0.124 28.620 28.738 0.011 0.000 0.901 27 Q HN 0.385 nan 8.270 nan 0.000 0.422 28 L N 0.810 122.055 121.223 0.037 0.000 2.141 28 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 28 L C 2.685 179.606 176.870 0.085 0.000 1.094 28 L CA 1.226 56.108 54.840 0.070 0.000 0.763 28 L CB -0.464 41.649 42.059 0.090 0.000 0.908 28 L HN 0.326 nan 8.230 nan 0.000 0.437 29 S N -0.650 115.096 115.700 0.077 0.000 2.362 29 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 29 S C 1.673 176.331 174.600 0.096 0.000 1.032 29 S CA 0.692 58.954 58.200 0.103 0.000 0.973 29 S CB -0.349 62.922 63.200 0.117 0.000 0.849 29 S HN 0.409 nan 8.310 nan 0.000 0.465 30 E N 1.079 121.326 120.200 0.079 0.000 2.130 30 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 30 E C 2.054 178.687 176.600 0.054 0.000 0.998 30 E CA 1.602 58.037 56.400 0.059 0.000 0.806 30 E CB -0.319 29.407 29.700 0.044 0.000 0.738 30 E HN 0.638 nan 8.360 nan 0.000 0.459 31 M N -0.576 119.057 119.600 0.054 0.000 2.349 31 M HA -0.036 4.444 4.480 -0.000 0.000 0.266 31 M C 1.990 178.335 176.300 0.075 0.000 1.076 31 M CA 1.183 56.512 55.300 0.048 0.000 1.126 31 M CB 0.254 32.870 32.600 0.027 0.000 1.392 31 M HN 0.131 nan 8.290 nan 0.000 0.440 32 M N -0.929 118.730 119.600 0.098 0.000 2.800 32 M HA 0.035 4.515 4.480 -0.000 0.000 0.257 32 M C -0.484 175.881 176.300 0.109 0.000 1.309 32 M CA 0.806 56.179 55.300 0.121 0.000 1.202 32 M CB 0.967 33.658 32.600 0.152 0.000 1.273 32 M HN 0.165 nan 8.290 nan 0.000 0.528 33 D N -0.110 120.355 120.400 0.108 0.000 3.134 33 D HA -0.121 4.519 4.640 -0.000 0.000 0.210 33 D C 0.231 176.610 176.300 0.131 0.000 1.050 33 D CA 0.845 54.905 54.000 0.100 0.000 0.954 33 D CB -1.732 39.113 40.800 0.076 0.000 1.069 33 D HN 0.389 nan 8.370 nan 0.000 0.442 37 E N 1.198 121.483 120.200 0.142 0.000 2.815 37 E HA 0.139 4.489 4.350 -0.000 0.000 0.211 37 E C 0.488 177.139 176.600 0.085 0.000 1.004 37 E CA -0.482 55.932 56.400 0.023 0.000 1.173 37 E CB 0.053 29.789 29.700 0.059 0.000 1.163 37 E HN 0.442 nan 8.360 nan 0.000 0.449 38 W N -0.077 121.252 121.300 0.048 0.000 2.525 38 W HA -0.065 4.595 4.660 -0.000 0.000 0.259 38 W C 0.717 177.244 176.519 0.013 0.000 1.253 38 W CA 0.291 57.650 57.345 0.024 0.000 1.262 38 W CB -0.608 28.858 29.460 0.010 0.000 1.122 38 W HN 0.153 nan 8.180 nan 0.000 0.607 39 I N 0.898 120.990 120.570 -0.797 0.000 2.226 39 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 39 I C 3.020 178.956 176.117 -0.302 0.000 1.100 39 I CA 2.087 62.928 61.300 -0.765 0.000 1.374 39 I CB -1.008 36.576 38.000 -0.694 0.000 1.057 39 I HN 0.099 nan 8.210 nan 0.000 0.413 40 H N 1.043 119.971 119.070 -0.238 0.000 2.395 40 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 40 H C 2.294 177.574 175.328 -0.079 0.000 1.070 40 H CA 1.824 57.785 56.048 -0.144 0.000 1.356 40 H CB 0.320 30.016 29.762 -0.111 0.000 1.401 40 H HN 0.349 nan 8.280 nan 0.000 0.524 41 S N 0.060 115.660 115.700 -0.167 0.000 2.470 41 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 41 S C 2.181 176.715 174.600 -0.109 0.000 1.006 41 S CA 0.005 58.104 58.200 -0.168 0.000 0.934 41 S CB -0.056 63.151 63.200 0.011 0.000 0.778 41 S HN 0.301 nan 8.310 nan 0.000 0.517 42 R N 1.026 121.488 120.500 -0.064 0.000 2.093 42 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 42 R C 2.243 178.498 176.300 -0.076 0.000 1.101 42 R CA 1.806 57.894 56.100 -0.020 0.000 0.979 42 R CB -0.205 30.125 30.300 0.050 0.000 0.877 42 R HN 0.718 nan 8.270 nan 0.000 0.441 43 T N -5.947 108.520 114.554 -0.144 0.000 2.966 43 T HA 0.199 4.549 4.350 -0.000 0.000 0.254 43 T C 1.108 175.715 174.700 -0.155 0.000 0.961 43 T CA 0.654 62.674 62.100 -0.132 0.000 0.915 43 T CB 1.188 69.959 68.868 -0.160 0.000 1.186 43 T HN 0.293 nan 8.240 nan 0.000 0.505 44 G N 1.561 110.210 108.800 -0.252 0.000 2.141 44 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 44 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 44 G C -0.079 174.793 174.900 -0.048 0.000 0.982 44 G CA 0.098 45.044 45.100 -0.257 0.000 0.662 44 G HN 0.671 nan 8.290 nan 0.000 0.527 45 I N 0.971 121.515 120.570 -0.042 0.000 2.385 45 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 45 I C 1.215 177.344 176.117 0.020 0.000 0.988 45 I CA -0.262 61.024 61.300 -0.023 0.000 1.265 45 I CB 1.805 39.741 38.000 -0.107 0.000 1.388 45 I HN 0.043 nan 8.210 nan 0.000 0.480 46 S N 3.806 119.479 115.700 -0.044 0.000 2.599 46 S HA 0.141 4.610 4.470 -0.000 0.000 0.236 46 S C -0.160 174.328 174.600 -0.186 0.000 1.077 46 S CA -0.143 57.969 58.200 -0.147 0.000 0.906 46 S CB 0.415 63.504 63.200 -0.184 0.000 0.804 46 S HN 0.797 nan 8.310 nan 0.000 0.497 47 E N 0.891 120.999 120.200 -0.153 0.000 2.375 47 E HA 0.641 4.991 4.350 -0.000 0.000 0.280 47 E C -1.675 174.855 176.600 -0.116 0.000 0.972 47 E CA -1.193 55.123 56.400 -0.141 0.000 0.782 47 E CB 1.346 30.950 29.700 -0.160 0.000 1.229 47 E HN 0.000 nan 8.360 nan 0.000 0.439 48 R N 0.595 121.063 120.500 -0.053 0.000 2.919 48 R HA 0.617 4.957 4.340 -0.000 0.000 0.260 48 R C -0.582 175.723 176.300 0.008 0.000 1.067 48 R CA -1.202 54.896 56.100 -0.003 0.000 1.003 48 R CB 0.480 30.833 30.300 0.089 0.000 1.192 48 R HN 0.355 nan 8.270 nan 0.000 0.488 49 R N 0.872 121.405 120.500 0.056 0.000 2.349 49 R HA 0.475 4.815 4.340 -0.000 0.000 0.299 49 R C -0.356 176.004 176.300 0.099 0.000 1.027 49 R CA -0.625 55.508 56.100 0.056 0.000 0.958 49 R CB 0.617 30.959 30.300 0.069 0.000 1.047 49 R HN 0.508 nan 8.270 nan 0.000 0.468 50 I N 3.028 123.640 120.570 0.070 0.000 2.545 50 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 50 I C 0.412 176.564 176.117 0.060 0.000 1.040 50 I CA -1.317 60.038 61.300 0.092 0.000 1.068 50 I CB 1.781 39.815 38.000 0.057 0.000 1.251 50 I HN 0.290 nan 8.210 nan 0.000 0.424 51 V N 2.709 122.671 119.914 0.082 0.000 2.715 51 V HA 0.436 4.556 4.120 -0.000 0.000 0.299 51 V C 0.976 177.090 176.094 0.034 0.000 1.054 51 V CA 0.152 62.490 62.300 0.064 0.000 1.077 51 V CB 0.648 32.518 31.823 0.078 0.000 0.972 51 V HN 0.984 nan 8.190 nan 0.000 0.484 52 T N -0.006 114.563 114.554 0.025 0.000 2.955 52 T HA 0.238 4.588 4.350 -0.000 0.000 0.251 52 T C 1.110 175.818 174.700 0.014 0.000 1.002 52 T CA 0.550 62.654 62.100 0.006 0.000 0.970 52 T CB 0.184 69.050 68.868 -0.003 0.000 1.091 52 T HN 0.665 nan 8.240 nan 0.000 0.495 53 Q N -0.174 119.643 119.800 0.028 0.000 2.063 53 Q HA 0.310 4.650 4.340 -0.000 0.000 0.234 53 Q C -0.431 175.591 176.000 0.037 0.000 0.748 53 Q CA -0.091 55.728 55.803 0.028 0.000 0.915 53 Q CB 1.333 30.086 28.738 0.026 0.000 1.188 53 Q HN 0.463 nan 8.270 nan 0.000 0.456 54 E N 0.909 121.141 120.200 0.052 0.000 2.266 54 E HA 0.207 4.557 4.350 -0.000 0.000 0.277 54 E C -0.663 175.968 176.600 0.053 0.000 1.018 54 E CA -0.306 56.131 56.400 0.061 0.000 0.840 54 E CB 0.850 30.610 29.700 0.098 0.000 1.082 54 E HN -0.006 nan 8.360 nan 0.000 0.395 55 N N 0.218 118.944 118.700 0.043 0.000 2.604 55 N HA 0.212 4.952 4.740 -0.000 0.000 0.297 55 N C 0.645 176.180 175.510 0.040 0.000 1.266 55 N CA -0.223 52.846 53.050 0.031 0.000 0.961 55 N CB 1.144 39.639 38.487 0.013 0.000 1.166 55 N HN 0.257 nan 8.380 nan 0.000 0.601 56 T N -0.361 114.208 114.554 0.024 0.000 2.788 56 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 56 T C 1.767 176.491 174.700 0.041 0.000 1.044 56 T CA 1.960 64.075 62.100 0.025 0.000 1.139 56 T CB -0.336 68.528 68.868 -0.006 0.000 0.867 56 T HN 0.680 nan 8.240 nan 0.000 0.454 57 S N 1.735 117.466 115.700 0.051 0.000 2.402 57 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 57 S C 1.604 176.247 174.600 0.072 0.000 1.021 57 S CA 0.857 59.093 58.200 0.060 0.000 0.974 57 S CB -0.368 62.876 63.200 0.072 0.000 0.800 57 S HN 0.376 nan 8.310 nan 0.000 0.484 58 D N 2.230 122.666 120.400 0.059 0.000 2.117 58 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 58 D C 2.036 178.308 176.300 -0.048 0.000 0.987 58 D CA 1.112 55.126 54.000 0.024 0.000 0.829 58 D CB -0.351 40.462 40.800 0.023 0.000 0.961 58 D HN 0.395 nan 8.370 nan 0.000 0.460 59 L N 0.298 121.532 121.223 0.018 0.000 2.027 59 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 59 L C 2.745 179.616 176.870 0.003 0.000 1.074 59 L CA 0.884 55.753 54.840 0.048 0.000 0.745 59 L CB -0.596 41.557 42.059 0.155 0.000 0.898 59 L HN 0.125 nan 8.230 nan 0.000 0.433 60 C N -1.270 118.051 119.300 0.035 0.000 2.440 60 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 60 C C 2.775 177.793 174.990 0.047 0.000 1.295 60 C CA 0.372 59.411 59.018 0.036 0.000 1.738 60 C CB -1.146 26.613 27.740 0.032 0.000 1.987 60 C HN 0.553 nan 8.230 nan 0.000 0.492 61 H N 1.532 120.552 119.070 -0.084 0.000 2.289 61 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 61 H C 2.169 177.407 175.328 -0.150 0.000 1.095 61 H CA 2.069 58.054 56.048 -0.105 0.000 1.256 61 H CB -0.511 29.188 29.762 -0.104 0.000 1.359 61 H HN 0.356 nan 8.280 nan 0.000 0.487 62 Q N 0.137 119.811 119.800 -0.209 0.000 2.077 62 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 62 Q C 2.859 178.781 176.000 -0.130 0.000 0.989 62 Q CA 1.465 57.033 55.803 -0.391 0.000 0.853 62 Q CB -0.922 27.193 28.738 -1.038 0.000 0.907 62 Q HN 0.401 nan 8.270 nan 0.000 0.418 63 V N 1.190 121.074 119.914 -0.049 0.000 2.287 63 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 63 V C 2.392 178.495 176.094 0.014 0.000 1.053 63 V CA 1.885 64.195 62.300 0.016 0.000 1.027 63 V CB -1.195 30.648 31.823 0.034 0.000 0.646 63 V HN 0.367 nan 8.190 nan 0.000 0.447 64 A N -0.221 122.613 122.820 0.023 0.000 1.902 64 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 64 A C 2.360 179.955 177.584 0.019 0.000 1.181 64 A CA 2.215 54.258 52.037 0.010 0.000 0.623 64 A CB -0.496 18.500 19.000 -0.007 0.000 0.818 64 A HN 0.548 nan 8.150 nan 0.000 0.443 65 K N -0.472 119.966 120.400 0.064 0.000 2.057 65 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 65 K C 2.186 178.793 176.600 0.011 0.000 1.049 65 K CA 1.647 57.965 56.287 0.052 0.000 0.931 65 K CB -0.208 32.331 32.500 0.066 0.000 0.714 65 K HN 0.635 nan 8.250 nan 0.000 0.440 66 Q N 0.368 120.169 119.800 0.002 0.000 2.119 66 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 66 Q C 2.231 178.232 176.000 0.003 0.000 0.972 66 Q CA 1.272 57.079 55.803 0.006 0.000 0.847 66 Q CB -0.018 28.732 28.738 0.019 0.000 0.903 66 Q HN 0.320 nan 8.270 nan 0.000 0.433 67 L N -0.066 121.157 121.223 -0.000 0.000 2.056 67 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 67 L C 2.124 178.984 176.870 -0.016 0.000 1.078 67 L CA 0.502 55.337 54.840 -0.008 0.000 0.749 67 L CB -0.335 41.716 42.059 -0.013 0.000 0.901 67 L HN 0.233 nan 8.230 nan 0.000 0.433 68 L N -0.080 121.132 121.223 -0.019 0.000 2.042 68 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 68 L C 2.485 179.346 176.870 -0.014 0.000 1.076 68 L CA 1.721 56.548 54.840 -0.022 0.000 0.749 68 L CB -0.796 41.249 42.059 -0.023 0.000 0.893 68 L HN 0.262 nan 8.230 nan 0.000 0.432 69 E N -0.849 119.346 120.200 -0.007 0.000 2.015 69 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 69 E C 2.196 178.793 176.600 -0.005 0.000 0.991 69 E CA 1.336 57.733 56.400 -0.005 0.000 0.802 69 E CB -0.123 29.577 29.700 -0.001 0.000 0.759 69 E HN 0.327 nan 8.360 nan 0.000 0.447 70 K N 0.643 121.041 120.400 -0.004 0.000 2.097 70 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 70 K C 2.201 178.797 176.600 -0.006 0.000 1.049 70 K CA 1.627 57.912 56.287 -0.003 0.000 0.933 70 K CB 0.026 32.525 32.500 -0.001 0.000 0.717 70 K HN 0.111 nan 8.250 nan 0.000 0.442 71 S N -1.000 114.694 115.700 -0.010 0.000 2.478 71 S HA 0.099 4.569 4.470 -0.000 0.000 0.222 71 S C 1.137 175.728 174.600 -0.014 0.000 1.008 71 S CA 0.390 58.582 58.200 -0.013 0.000 0.928 71 S CB 0.126 63.314 63.200 -0.020 0.000 0.781 71 S HN 0.466 nan 8.310 nan 0.000 0.518 72 G N 2.098 110.890 108.800 -0.013 0.000 2.298 72 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.287 72 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.287 72 G C -0.301 174.589 174.900 -0.017 0.000 1.075 72 G CA 0.062 45.154 45.100 -0.013 0.000 0.960 72 G HN 0.521 nan 8.290 nan 0.000 0.502 73 K N -0.191 120.196 120.400 -0.023 0.000 2.208 73 K HA 0.523 4.843 4.320 -0.000 0.000 0.247 73 K C 0.230 176.813 176.600 -0.030 0.000 0.953 73 K CA -0.912 55.358 56.287 -0.029 0.000 0.837 73 K CB 1.360 33.835 32.500 -0.041 0.000 1.131 73 K HN 0.224 nan 8.250 nan 0.000 0.431 74 Q N 0.353 120.136 119.800 -0.030 0.000 2.299 74 Q HA 0.198 4.538 4.340 -0.000 0.000 0.246 74 Q C 1.016 176.991 176.000 -0.042 0.000 0.935 74 Q CA -0.056 55.729 55.803 -0.030 0.000 0.887 74 Q CB 1.356 30.079 28.738 -0.024 0.000 1.223 74 Q HN 0.813 nan 8.270 nan 0.000 0.439 75 A N 2.008 124.803 122.820 -0.042 0.000 1.986 75 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 75 A C 1.837 179.385 177.584 -0.060 0.000 1.171 75 A CA 2.171 54.175 52.037 -0.057 0.000 0.640 75 A CB -0.423 18.545 19.000 -0.054 0.000 0.811 75 A HN 0.746 nan 8.150 nan 0.000 0.451 76 S N -0.555 115.119 115.700 -0.043 0.000 2.607 76 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 76 S C 1.281 175.859 174.600 -0.036 0.000 0.969 76 S CA 0.793 58.972 58.200 -0.035 0.000 0.927 76 S CB -0.209 62.979 63.200 -0.021 0.000 0.772 76 S HN 0.693 nan 8.310 nan 0.000 0.533 77 E N 0.795 120.966 120.200 -0.048 0.000 2.158 77 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 77 E C -0.024 176.525 176.600 -0.086 0.000 0.982 77 E CA 0.158 56.527 56.400 -0.052 0.000 0.823 77 E CB -0.065 29.603 29.700 -0.053 0.000 0.766 77 E HN 0.465 nan 8.360 nan 0.000 0.468 78 I N 3.141 123.639 120.570 -0.121 0.000 2.752 78 I HA -0.108 4.062 4.170 -0.000 0.000 0.286 78 I C 0.938 176.937 176.117 -0.196 0.000 1.180 78 I CA 0.510 61.687 61.300 -0.204 0.000 1.404 78 I CB -0.001 37.873 38.000 -0.210 0.000 1.389 78 I HN -0.014 nan 8.210 nan 0.000 0.549 79 D N 6.346 126.597 120.400 -0.248 0.000 2.289 79 D HA 0.030 4.670 4.640 -0.000 0.000 0.207 79 D C 0.208 176.307 176.300 -0.335 0.000 0.966 79 D CA 1.131 55.062 54.000 -0.116 0.000 0.868 79 D CB 0.317 41.199 40.800 0.135 0.000 0.943 79 D HN 0.536 nan 8.370 nan 0.000 0.514 80 F N -1.310 118.319 119.950 -0.536 0.000 2.770 80 F HA 0.522 5.048 4.527 -0.000 0.000 0.313 80 F C -1.957 173.513 175.800 -0.550 0.000 1.154 80 F CA -1.456 55.998 58.000 -0.909 0.000 0.923 80 F CB 0.952 38.960 39.000 -1.653 0.000 1.301 80 F HN -0.355 nan 8.300 nan 0.000 0.449 81 I N 3.309 123.735 120.570 -0.240 0.000 2.529 81 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 81 I C -1.391 174.603 176.117 -0.206 0.000 1.088 81 I CA -0.517 60.677 61.300 -0.177 0.000 1.062 81 I CB 1.875 39.770 38.000 -0.173 0.000 1.218 81 I HN 0.514 nan 8.210 nan 0.000 0.442 82 L N 6.612 127.731 121.223 -0.173 0.000 2.282 82 L HA 0.640 4.980 4.340 -0.000 0.000 0.288 82 L C -0.465 176.319 176.870 -0.143 0.000 1.033 82 L CA -1.026 53.619 54.840 -0.324 0.000 0.807 82 L CB 1.733 43.574 42.059 -0.364 0.000 1.209 82 L HN 0.214 nan 8.230 nan 0.000 0.423 83 V N 2.369 122.212 119.914 -0.119 0.000 2.417 83 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 83 V C 0.373 176.476 176.094 0.014 0.000 1.024 83 V CA -0.517 61.772 62.300 -0.019 0.000 0.861 83 V CB 1.676 33.496 31.823 -0.004 0.000 0.985 83 V HN 0.871 nan 8.190 nan 0.000 0.436 84 A N 3.702 126.559 122.820 0.062 0.000 2.366 84 A HA 0.713 5.033 4.320 -0.000 0.000 0.322 84 A C 0.076 177.695 177.584 0.058 0.000 1.397 84 A CA -0.166 51.917 52.037 0.078 0.000 0.984 84 A CB 0.621 19.694 19.000 0.123 0.000 1.149 84 A HN 0.791 nan 8.150 nan 0.000 0.540 85 T N 0.258 114.829 114.554 0.028 0.000 2.838 85 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 85 T C -0.552 174.127 174.700 -0.035 0.000 1.113 85 T CA -0.030 62.060 62.100 -0.018 0.000 1.008 85 T CB 1.726 70.576 68.868 -0.030 0.000 1.259 85 T HN 0.858 nan 8.240 nan 0.000 0.520 86 V N 1.897 121.748 119.914 -0.105 0.000 3.486 86 V HA 0.316 4.436 4.120 -0.000 0.000 0.335 86 V C 0.260 176.242 176.094 -0.186 0.000 1.506 86 V CA 0.580 62.822 62.300 -0.097 0.000 1.206 86 V CB 0.696 32.491 31.823 -0.047 0.000 1.049 86 V HN 1.098 nan 8.190 nan 0.000 0.502 87 T N -0.702 113.719 114.554 -0.221 0.000 3.823 87 T HA 0.393 4.743 4.350 -0.000 0.000 0.261 87 T C -2.693 171.932 174.700 -0.126 0.000 0.983 87 T CA -1.234 60.730 62.100 -0.227 0.000 1.151 87 T CB 0.870 69.500 68.868 -0.397 0.000 1.062 87 T HN 0.293 nan 8.240 nan 0.000 0.542 88 P HA 0.292 nan 4.420 nan 0.000 0.274 88 P C 0.127 177.407 177.300 -0.033 0.000 1.231 88 P CA -0.041 63.047 63.100 -0.021 0.000 0.790 88 P CB 1.054 32.766 31.700 0.020 0.000 0.951 89 D N 0.964 121.364 120.400 0.000 0.000 2.137 89 D HA -0.142 4.498 4.640 -0.000 0.000 0.189 89 D C 0.448 176.571 176.300 -0.294 0.000 0.998 89 D CA 1.934 55.880 54.000 -0.090 0.000 0.839 89 D CB -0.517 40.355 40.800 0.119 0.000 0.962 89 D HN 0.383 nan 8.370 nan 0.000 0.446 90 F N -0.584 119.360 119.950 -0.010 0.000 2.575 90 F HA 0.380 4.907 4.527 -0.000 0.000 0.330 90 F C 1.448 177.240 175.800 -0.014 0.000 1.056 90 F CA -1.053 56.940 58.000 -0.012 0.000 0.964 90 F CB 0.794 39.789 39.000 -0.008 0.000 1.258 90 F HN -0.309 nan 8.300 nan 0.000 0.484 91 N N 0.552 119.355 118.700 0.172 0.000 2.142 91 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 91 N C 0.083 175.656 175.510 0.104 0.000 1.023 91 N CA 1.254 54.361 53.050 0.094 0.000 0.852 91 N CB 0.255 38.771 38.487 0.048 0.000 0.998 91 N HN 0.507 nan 8.380 nan 0.000 0.424 92 M N 1.433 121.110 119.600 0.128 0.000 2.267 92 M HA 0.363 4.843 4.480 -0.000 0.000 0.289 92 M C -2.811 173.469 176.300 -0.034 0.000 1.043 92 M CA -1.653 53.677 55.300 0.049 0.000 0.928 92 M CB 2.730 35.338 32.600 0.013 0.000 1.613 92 M HN -0.216 nan 8.290 nan 0.000 0.450 93 P HA 0.171 nan 4.420 nan 0.000 0.272 93 P C -0.638 176.689 177.300 0.045 0.000 1.240 93 P CA -0.164 62.904 63.100 -0.053 0.000 0.791 93 P CB 0.551 32.183 31.700 -0.113 0.000 0.978 94 S N -0.192 115.538 115.700 0.050 0.000 2.584 94 S HA 0.073 4.543 4.470 -0.000 0.000 0.270 94 S C 1.459 176.096 174.600 0.062 0.000 1.346 94 S CA -0.650 57.593 58.200 0.073 0.000 1.018 94 S CB 0.097 63.352 63.200 0.091 0.000 0.899 94 S HN 0.223 nan 8.310 nan 0.000 0.542 95 V N 2.054 122.005 119.914 0.061 0.000 2.343 95 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 95 V C 2.974 179.077 176.094 0.015 0.000 1.051 95 V CA 2.320 64.647 62.300 0.045 0.000 1.036 95 V CB -1.798 30.047 31.823 0.037 0.000 0.654 95 V HN 1.036 nan 8.190 nan 0.000 0.451 96 A N -1.040 121.783 122.820 0.005 0.000 1.908 96 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 96 A C 2.358 179.926 177.584 -0.028 0.000 1.181 96 A CA 2.372 54.392 52.037 -0.028 0.000 0.627 96 A CB -1.167 17.801 19.000 -0.053 0.000 0.818 96 A HN 0.601 nan 8.150 nan 0.000 0.445 97 C N -1.084 118.216 119.300 -0.001 0.000 2.429 97 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 97 C C 2.899 177.868 174.990 -0.035 0.000 1.262 97 C CA 1.170 60.182 59.018 -0.010 0.000 1.733 97 C CB -1.386 26.357 27.740 0.005 0.000 2.010 97 C HN 0.675 nan 8.230 nan 0.000 0.483 98 Q N -0.048 119.735 119.800 -0.027 0.000 2.084 98 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 98 Q C 2.337 178.290 176.000 -0.080 0.000 0.978 98 Q CA 1.529 57.309 55.803 -0.037 0.000 0.844 98 Q CB -0.217 28.525 28.738 0.006 0.000 0.898 98 Q HN 0.585 nan 8.270 nan 0.000 0.426 99 V N 1.016 120.882 119.914 -0.080 0.000 2.358 99 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 99 V C 2.369 178.363 176.094 -0.168 0.000 1.047 99 V CA 1.734 63.950 62.300 -0.139 0.000 1.035 99 V CB -0.615 31.157 31.823 -0.086 0.000 0.658 99 V HN 0.416 nan 8.190 nan 0.000 0.452 100 Q N 0.563 120.294 119.800 -0.115 0.000 2.084 100 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 100 Q C 2.226 178.162 176.000 -0.107 0.000 0.978 100 Q CA 2.247 57.986 55.803 -0.107 0.000 0.844 100 Q CB -0.539 28.153 28.738 -0.077 0.000 0.898 100 Q HN 0.616 nan 8.270 nan 0.000 0.426 101 G N 0.588 109.329 108.800 -0.099 0.000 2.433 101 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 101 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 101 G C 1.550 176.368 174.900 -0.137 0.000 1.186 101 G CA 1.416 46.459 45.100 -0.095 0.000 0.779 101 G HN 0.520 nan 8.290 nan 0.000 0.543 102 A N 0.924 123.615 122.820 -0.215 0.000 2.024 102 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 102 A C 2.321 179.700 177.584 -0.341 0.000 1.164 102 A CA 1.577 53.414 52.037 -0.334 0.000 0.643 102 A CB -0.436 18.170 19.000 -0.657 0.000 0.806 102 A HN 0.833 nan 8.150 nan 0.000 0.451 103 I N -5.201 115.198 120.570 -0.285 0.000 3.956 103 I HA 0.461 4.631 4.170 -0.000 0.000 0.333 103 I C 1.119 177.176 176.117 -0.100 0.000 1.302 103 I CA 0.544 61.741 61.300 -0.172 0.000 1.122 103 I CB -0.203 37.709 38.000 -0.147 0.000 1.013 103 I HN 0.331 nan 8.210 nan 0.000 0.405 104 G N 2.298 111.040 108.800 -0.096 0.000 2.221 104 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 104 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 104 G C 0.472 175.337 174.900 -0.059 0.000 1.041 104 G CA 0.143 45.204 45.100 -0.064 0.000 0.807 104 G HN 0.895 nan 8.290 nan 0.000 0.502 105 A N 0.756 123.532 122.820 -0.073 0.000 3.063 105 A HA 0.599 4.919 4.320 -0.000 0.000 0.263 105 A C 1.857 179.409 177.584 -0.053 0.000 1.736 105 A CA 1.284 53.278 52.037 -0.071 0.000 1.408 105 A CB -0.581 18.360 19.000 -0.099 0.000 1.108 105 A HN 1.460 nan 8.150 nan 0.000 0.621 106 T N -1.569 112.965 114.554 -0.035 0.000 2.881 106 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 106 T C 0.969 175.669 174.700 0.000 0.000 1.068 106 T CA 1.577 63.666 62.100 -0.017 0.000 1.131 106 T CB -0.100 68.762 68.868 -0.011 0.000 0.871 106 T HN 0.486 nan 8.240 nan 0.000 0.479 107 E N 1.466 121.664 120.200 -0.003 0.000 2.478 107 E HA 0.408 4.758 4.350 -0.000 0.000 0.194 107 E C 0.860 177.482 176.600 0.037 0.000 1.045 107 E CA 0.177 56.593 56.400 0.026 0.000 0.868 107 E CB -0.041 29.672 29.700 0.023 0.000 0.885 107 E HN 0.748 nan 8.360 nan 0.000 0.505 108 A N 1.442 124.251 122.820 -0.018 0.000 2.310 108 A HA 0.485 4.805 4.320 -0.000 0.000 0.299 108 A C -0.053 177.532 177.584 0.001 0.000 1.147 108 A CA -0.642 51.345 52.037 -0.084 0.000 0.818 108 A CB -0.107 18.783 19.000 -0.183 0.000 1.096 108 A HN 0.130 nan 8.150 nan 0.000 0.495 109 F N 0.794 120.759 119.950 0.026 0.000 2.371 109 F HA 0.770 5.297 4.527 -0.000 0.000 0.329 109 F C 0.187 176.015 175.800 0.047 0.000 1.107 109 F CA -0.641 57.381 58.000 0.036 0.000 1.137 109 F CB 0.971 39.989 39.000 0.031 0.000 1.214 109 F HN 0.703 nan 8.300 nan 0.000 0.536 110 A N 3.309 126.249 122.820 0.199 0.000 2.520 110 A HA 0.822 5.142 4.320 -0.000 0.000 0.298 110 A C -1.540 176.189 177.584 0.241 0.000 1.051 110 A CA -0.654 51.414 52.037 0.053 0.000 0.690 110 A CB 1.054 20.033 19.000 -0.035 0.000 1.281 110 A HN 1.169 nan 8.150 nan 0.000 0.402 111 F N -0.573 119.420 119.950 0.072 0.000 2.711 111 F HA 0.802 5.328 4.527 -0.000 0.000 0.313 111 F C -1.189 174.635 175.800 0.040 0.000 1.141 111 F CA -1.112 56.921 58.000 0.054 0.000 0.941 111 F CB 0.838 39.873 39.000 0.058 0.000 1.349 111 F HN 0.348 nan 8.300 nan 0.000 0.464 112 D N 1.376 121.934 120.400 0.262 0.000 2.229 112 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 112 D C -0.549 175.919 176.300 0.280 0.000 1.027 112 D CA -0.004 54.090 54.000 0.156 0.000 0.923 112 D CB 2.164 43.029 40.800 0.108 0.000 1.174 112 D HN 0.553 nan 8.370 nan 0.000 0.443 113 I N 0.712 121.387 120.570 0.176 0.000 2.406 113 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 113 I C -0.096 176.094 176.117 0.123 0.000 0.999 113 I CA -0.622 60.799 61.300 0.201 0.000 1.124 113 I CB 1.868 39.985 38.000 0.195 0.000 1.289 113 I HN 0.112 nan 8.210 nan 0.000 0.441 114 S N 5.320 121.085 115.700 0.108 0.000 2.434 114 S HA 0.664 5.134 4.470 -0.000 0.000 0.318 114 S C 0.196 174.822 174.600 0.044 0.000 1.062 114 S CA -0.222 58.014 58.200 0.060 0.000 1.116 114 S CB 0.462 63.688 63.200 0.043 0.000 0.977 114 S HN 0.753 nan 8.310 nan 0.000 0.480 115 A N 3.795 126.613 122.820 -0.003 0.000 2.524 115 A HA 0.723 5.043 4.320 -0.000 0.000 0.267 115 A C 0.861 178.369 177.584 -0.125 0.000 0.881 115 A CA 0.336 52.300 52.037 -0.120 0.000 1.077 115 A CB -0.776 18.049 19.000 -0.292 0.000 1.220 115 A HN 1.916 nan 8.150 nan 0.000 0.488 116 A N -1.039 121.763 122.820 -0.029 0.000 5.578 116 A HA -0.372 3.948 4.320 -0.000 0.000 0.312 116 A C 1.686 179.249 177.584 -0.034 0.000 1.861 116 A CA 1.438 53.481 52.037 0.010 0.000 0.719 116 A CB -1.951 17.071 19.000 0.035 0.000 1.323 116 A HN 1.417 nan 8.150 nan 0.000 0.387 117 C N -0.075 119.162 119.300 -0.104 0.000 2.466 117 C HA 0.205 4.665 4.460 -0.000 0.000 0.283 117 C C 2.697 177.531 174.990 -0.260 0.000 1.472 117 C CA 1.119 59.939 59.018 -0.330 0.000 1.765 117 C CB -1.587 25.598 27.740 -0.925 0.000 1.724 117 C HN 0.668 nan 8.230 nan 0.000 0.560 118 S N 0.558 116.155 115.700 -0.171 0.000 2.548 118 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 118 S C 2.053 176.576 174.600 -0.129 0.000 0.976 118 S CA 0.653 58.761 58.200 -0.153 0.000 0.908 118 S CB -0.054 62.945 63.200 -0.335 0.000 0.781 118 S HN 0.736 nan 8.310 nan 0.000 0.519 119 G N 1.334 110.089 108.800 -0.076 0.000 2.469 119 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 119 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 119 G C 1.129 176.106 174.900 0.129 0.000 1.150 119 G CA 0.751 45.862 45.100 0.019 0.000 0.763 119 G HN 0.536 nan 8.290 nan 0.000 0.561 120 F N 0.909 120.888 119.950 0.048 0.000 2.186 120 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 120 F C 2.634 178.512 175.800 0.131 0.000 1.090 120 F CA 0.996 59.044 58.000 0.080 0.000 1.307 120 F CB -0.097 38.941 39.000 0.065 0.000 1.019 120 F HN 0.009 nan 8.300 nan 0.000 0.489 121 V N -0.725 119.258 119.914 0.115 0.000 2.323 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.244 121 V C 2.135 178.329 176.094 0.168 0.000 1.041 121 V CA 1.724 64.093 62.300 0.114 0.000 1.025 121 V CB -0.993 30.976 31.823 0.243 0.000 0.656 121 V HN 0.279 nan 8.190 nan 0.000 0.451 122 Y N 0.920 121.223 120.300 0.005 0.000 2.114 122 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 122 Y C 2.547 178.422 175.900 -0.041 0.000 1.165 122 Y CA 1.343 59.443 58.100 -0.001 0.000 1.148 122 Y CB -1.167 37.309 38.460 0.026 0.000 0.972 122 Y HN 0.223 nan 8.280 nan 0.000 0.504 123 A N -1.066 121.801 122.820 0.079 0.000 1.929 123 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 123 A C 2.206 179.718 177.584 -0.119 0.000 1.176 123 A CA 1.144 53.163 52.037 -0.030 0.000 0.628 123 A CB -0.919 18.049 19.000 -0.052 0.000 0.816 123 A HN 0.363 nan 8.150 nan 0.000 0.444 124 L N -0.140 120.942 121.223 -0.236 0.000 2.056 124 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 124 L C 2.667 179.517 176.870 -0.035 0.000 1.078 124 L CA 2.329 57.067 54.840 -0.171 0.000 0.749 124 L CB -0.767 41.130 42.059 -0.271 0.000 0.901 124 L HN 0.386 nan 8.230 nan 0.000 0.433 125 S N -0.992 114.703 115.700 -0.008 0.000 2.353 125 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 125 S C 2.128 176.682 174.600 -0.077 0.000 1.035 125 S CA 1.882 60.073 58.200 -0.014 0.000 1.025 125 S CB -0.383 62.811 63.200 -0.009 0.000 0.902 125 S HN 0.487 nan 8.310 nan 0.000 0.440 126 M N 1.915 121.475 119.600 -0.066 0.000 2.159 126 M HA 0.127 4.607 4.480 -0.000 0.000 0.263 126 M C 1.941 178.173 176.300 -0.114 0.000 1.063 126 M CA 1.737 56.995 55.300 -0.069 0.000 1.110 126 M CB -0.997 31.598 32.600 -0.009 0.000 1.374 126 M HN 0.336 nan 8.290 nan 0.000 0.411 127 A N -0.119 122.632 122.820 -0.114 0.000 1.908 127 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 127 A C 2.214 179.744 177.584 -0.090 0.000 1.181 127 A CA 2.049 54.042 52.037 -0.073 0.000 0.627 127 A CB -1.056 17.987 19.000 0.072 0.000 0.818 127 A HN 0.660 nan 8.150 nan 0.000 0.445 128 E N 0.123 120.175 120.200 -0.246 0.000 2.110 128 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 128 E C 1.818 178.313 176.600 -0.174 0.000 0.988 128 E CA 1.605 57.765 56.400 -0.400 0.000 0.804 128 E CB -0.100 29.195 29.700 -0.676 0.000 0.745 128 E HN 0.466 nan 8.360 nan 0.000 0.458 129 K N 0.398 120.729 120.400 -0.115 0.000 2.097 129 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 129 K C 2.204 178.800 176.600 -0.008 0.000 1.050 129 K CA 0.580 56.835 56.287 -0.054 0.000 0.938 129 K CB -0.367 32.102 32.500 -0.052 0.000 0.718 129 K HN 0.141 nan 8.250 nan 0.000 0.442 130 L N -0.108 121.106 121.223 -0.015 0.000 2.131 130 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 130 L C 1.971 178.984 176.870 0.238 0.000 1.092 130 L CA 0.762 55.658 54.840 0.092 0.000 0.759 130 L CB -0.242 41.689 42.059 -0.212 0.000 0.903 130 L HN -0.019 nan 8.230 nan 0.000 0.435 131 V N -0.528 119.482 119.914 0.160 0.000 2.407 131 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 131 V C 2.262 178.394 176.094 0.063 0.000 1.041 131 V CA 1.103 63.495 62.300 0.152 0.000 1.040 131 V CB -0.164 31.721 31.823 0.103 0.000 0.671 131 V HN 0.319 nan 8.190 nan 0.000 0.455 132 L N 1.079 122.318 121.223 0.028 0.000 2.187 132 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 132 L C 2.589 179.457 176.870 -0.004 0.000 1.100 132 L CA 1.780 56.628 54.840 0.014 0.000 0.765 132 L CB -0.395 41.676 42.059 0.021 0.000 0.904 132 L HN 0.600 nan 8.230 nan 0.000 0.437 133 S N -1.133 114.570 115.700 0.005 0.000 2.481 133 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 133 S C 1.684 176.247 174.600 -0.062 0.000 0.996 133 S CA 0.641 58.826 58.200 -0.026 0.000 0.942 133 S CB 0.007 63.195 63.200 -0.019 0.000 0.768 133 S HN 0.582 nan 8.310 nan 0.000 0.520 134 G N 1.928 110.696 108.800 -0.052 0.000 2.205 134 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 134 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 134 G C 0.996 175.818 174.900 -0.131 0.000 0.980 134 G CA 0.403 45.458 45.100 -0.075 0.000 0.632 134 G HN 0.585 nan 8.290 nan 0.000 0.533 135 R N -0.973 119.376 120.500 -0.252 0.000 2.246 135 R HA 0.297 4.637 4.340 -0.000 0.000 0.199 135 R C 0.062 175.963 176.300 -0.666 0.000 0.984 135 R CA 0.689 56.473 56.100 -0.527 0.000 1.015 135 R CB 0.300 30.109 30.300 -0.818 0.000 0.930 135 R HN 0.505 nan 8.270 nan 0.000 0.475 136 Y N -0.740 119.641 120.300 0.135 0.000 2.457 136 Y HA 0.210 4.760 4.550 -0.000 0.000 0.343 136 Y C 0.436 176.421 175.900 0.142 0.000 0.994 136 Y CA -1.046 57.177 58.100 0.205 0.000 1.031 136 Y CB 2.137 40.848 38.460 0.418 0.000 1.246 136 Y HN -0.307 nan 8.280 nan 0.000 0.449 137 Q N 0.455 120.385 119.800 0.217 0.000 2.471 137 Q HA 0.227 4.567 4.340 -0.000 0.000 0.241 137 Q C -0.256 175.756 176.000 0.020 0.000 0.886 137 Q CA 0.767 56.626 55.803 0.092 0.000 0.953 137 Q CB 1.032 29.795 28.738 0.043 0.000 1.108 137 Q HN 0.618 nan 8.270 nan 0.000 0.575 138 T N 0.203 114.718 114.554 -0.066 0.000 2.841 138 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 138 T C -0.389 173.967 174.700 -0.575 0.000 0.991 138 T CA -0.432 61.539 62.100 -0.216 0.000 0.966 138 T CB 1.635 70.408 68.868 -0.157 0.000 0.962 138 T HN 0.224 nan 8.240 nan 0.000 0.438 139 G N 1.673 110.024 108.800 -0.749 0.000 2.672 139 G HA2 0.704 4.664 3.960 -0.000 0.000 0.292 139 G HA3 0.704 4.664 3.960 -0.000 0.000 0.292 139 G C -1.673 172.876 174.900 -0.586 0.000 1.375 139 G CA -0.803 43.508 45.100 -1.316 0.000 0.890 139 G HN 0.690 nan 8.290 nan 0.000 0.476 140 L N 0.884 121.836 121.223 -0.450 0.000 2.313 140 L HA 0.577 4.917 4.340 -0.000 0.000 0.283 140 L C -0.569 176.259 176.870 -0.070 0.000 1.013 140 L CA -1.044 53.686 54.840 -0.183 0.000 0.816 140 L CB 1.956 43.926 42.059 -0.148 0.000 1.236 140 L HN 0.156 nan 8.230 nan 0.000 0.419 141 V N 5.198 125.125 119.914 0.022 0.000 2.409 141 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 141 V C -0.122 176.092 176.094 0.200 0.000 1.020 141 V CA -0.317 62.031 62.300 0.080 0.000 0.848 141 V CB 2.024 33.875 31.823 0.046 0.000 0.990 141 V HN 0.531 nan 8.190 nan 0.000 0.430 142 I N 3.512 124.187 120.570 0.175 0.000 2.534 142 I HA 0.623 4.793 4.170 -0.000 0.000 0.288 142 I C 0.419 176.657 176.117 0.201 0.000 1.077 142 I CA -0.500 60.907 61.300 0.179 0.000 1.051 142 I CB 2.325 40.368 38.000 0.072 0.000 1.234 142 I HN 0.706 nan 8.210 nan 0.000 0.425 143 G N 3.509 112.430 108.800 0.201 0.000 2.335 143 G HA2 0.707 4.667 3.960 -0.000 0.000 0.316 143 G HA3 0.707 4.667 3.960 -0.000 0.000 0.316 143 G C -0.501 174.430 174.900 0.051 0.000 1.129 143 G CA -0.565 44.624 45.100 0.147 0.000 0.899 143 G HN 0.828 nan 8.290 nan 0.000 0.448 144 G N 0.517 109.343 108.800 0.043 0.000 2.667 144 G HA2 0.629 4.589 3.960 -0.000 0.000 0.298 144 G HA3 0.629 4.589 3.960 -0.000 0.000 0.298 144 G C -1.636 173.258 174.900 -0.009 0.000 1.377 144 G CA -0.507 44.609 45.100 0.025 0.000 0.964 144 G HN 0.592 nan 8.290 nan 0.000 0.493 145 E N -0.277 119.915 120.200 -0.013 0.000 2.381 145 E HA 0.561 4.910 4.350 -0.000 0.000 0.286 145 E C -0.836 175.737 176.600 -0.045 0.000 0.960 145 E CA -0.647 55.694 56.400 -0.099 0.000 0.793 145 E CB 1.932 31.564 29.700 -0.113 0.000 1.225 145 E HN 0.588 nan 8.360 nan 0.000 0.420 146 T N 1.106 115.596 114.554 -0.107 0.000 3.241 146 T HA 0.326 4.676 4.350 -0.000 0.000 0.387 146 T C 0.063 174.759 174.700 -0.007 0.000 1.451 146 T CA -0.473 61.629 62.100 0.003 0.000 1.363 146 T CB -0.234 68.645 68.868 0.018 0.000 1.074 146 T HN 0.253 nan 8.240 nan 0.000 0.598 147 F N 2.288 122.290 119.950 0.086 0.000 2.661 147 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 147 F C 2.533 178.374 175.800 0.069 0.000 1.137 147 F CA 0.215 58.230 58.000 0.026 0.000 1.454 147 F CB -0.065 38.935 39.000 -0.001 0.000 1.103 147 F HN 0.640 nan 8.300 nan 0.000 0.577 148 S N 0.154 116.074 115.700 0.367 0.000 2.447 148 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 148 S C 1.762 176.630 174.600 0.446 0.000 1.006 148 S CA 0.960 59.468 58.200 0.513 0.000 0.957 148 S CB -0.651 62.847 63.200 0.497 0.000 0.773 148 S HN 0.626 nan 8.310 nan 0.000 0.507 149 K N -0.386 120.163 120.400 0.248 0.000 2.444 149 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 149 K C 1.275 177.953 176.600 0.130 0.000 1.024 149 K CA 0.124 56.515 56.287 0.174 0.000 1.077 149 K CB -0.062 32.488 32.500 0.084 0.000 0.833 149 K HN 0.239 nan 8.250 nan 0.000 0.517 150 M N 1.007 120.687 119.600 0.133 0.000 2.514 150 M HA 0.262 4.742 4.480 -0.000 0.000 0.258 150 M C 0.451 176.754 176.300 0.005 0.000 1.159 150 M CA 0.071 55.423 55.300 0.088 0.000 1.116 150 M CB -0.133 32.563 32.600 0.162 0.000 1.333 150 M HN 0.057 nan 8.290 nan 0.000 0.487 151 L N 1.738 122.915 121.223 -0.077 0.000 2.380 151 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 151 L C 0.348 177.044 176.870 -0.290 0.000 1.138 151 L CA -0.437 54.192 54.840 -0.351 0.000 0.832 151 L CB 0.242 41.786 42.059 -0.859 0.000 1.124 151 L HN 0.066 nan 8.230 nan 0.000 0.454 152 D N 2.460 122.736 120.400 -0.207 0.000 2.374 152 D HA -0.005 4.635 4.640 -0.000 0.000 0.240 152 D C 0.396 176.633 176.300 -0.105 0.000 1.229 152 D CA -0.118 53.839 54.000 -0.073 0.000 0.895 152 D CB 0.469 41.256 40.800 -0.022 0.000 1.046 152 D HN 0.309 nan 8.370 nan 0.000 0.498 153 W N 1.987 123.318 121.300 0.052 0.000 2.961 153 W HA -0.020 4.640 4.660 -0.000 0.000 0.240 153 W C 2.105 178.654 176.519 0.050 0.000 1.305 153 W CA 0.764 58.140 57.345 0.053 0.000 1.465 153 W CB 0.171 29.660 29.460 0.048 0.000 1.135 153 W HN 0.484 nan 8.180 nan 0.000 0.688 154 T N -4.031 110.641 114.554 0.197 0.000 3.086 154 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 154 T C 0.158 174.915 174.700 0.095 0.000 1.074 154 T CA -0.113 62.072 62.100 0.143 0.000 0.988 154 T CB -0.017 68.919 68.868 0.113 0.000 0.988 154 T HN -0.159 nan 8.240 nan 0.000 0.530 155 D N 2.186 122.622 120.400 0.060 0.000 2.428 155 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 155 D C 1.455 177.782 176.300 0.044 0.000 1.123 155 D CA -0.908 53.115 54.000 0.040 0.000 0.869 155 D CB 0.972 41.776 40.800 0.007 0.000 1.032 155 D HN 0.395 nan 8.370 nan 0.000 0.506 156 R N 1.806 122.357 120.500 0.085 0.000 2.280 156 R HA -0.010 4.330 4.340 -0.000 0.000 0.207 156 R C 1.206 177.567 176.300 0.101 0.000 1.043 156 R CA 0.323 56.490 56.100 0.112 0.000 1.006 156 R CB -0.212 30.194 30.300 0.176 0.000 0.885 156 R HN 0.144 nan 8.270 nan 0.000 0.467 157 S N 0.830 116.580 115.700 0.084 0.000 2.370 157 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 157 S C 1.865 176.488 174.600 0.037 0.000 1.033 157 S CA 1.986 60.234 58.200 0.079 0.000 1.011 157 S CB -0.086 63.148 63.200 0.058 0.000 0.852 157 S HN 0.743 nan 8.310 nan 0.000 0.457 158 T N -1.605 112.955 114.554 0.011 0.000 3.028 158 T HA 0.452 4.802 4.350 -0.000 0.000 0.250 158 T C 1.889 176.565 174.700 -0.040 0.000 0.979 158 T CA 0.498 62.612 62.100 0.023 0.000 1.004 158 T CB -0.429 68.484 68.868 0.073 0.000 1.120 158 T HN 0.234 nan 8.240 nan 0.000 0.482 159 A N 2.161 124.890 122.820 -0.151 0.000 2.009 159 A HA -0.061 4.259 4.320 -0.000 0.000 0.222 159 A C 2.475 179.935 177.584 -0.207 0.000 1.175 159 A CA 2.290 54.098 52.037 -0.383 0.000 0.651 159 A CB -1.268 17.570 19.000 -0.271 0.000 0.815 159 A HN 1.092 nan 8.150 nan 0.000 0.459 160 V N -3.199 116.669 119.914 -0.077 0.000 3.306 160 V HA 0.069 4.189 4.120 -0.000 0.000 0.264 160 V C 1.934 177.953 176.094 -0.125 0.000 1.149 160 V CA 1.302 63.568 62.300 -0.058 0.000 1.143 160 V CB -0.634 31.114 31.823 -0.125 0.000 0.767 160 V HN 0.449 nan 8.190 nan 0.000 0.476 161 L N -1.345 119.760 121.223 -0.198 0.000 2.168 161 L HA 0.307 4.647 4.340 -0.000 0.000 0.203 161 L C 0.834 177.385 176.870 -0.531 0.000 1.078 161 L CA 0.761 55.337 54.840 -0.439 0.000 0.780 161 L CB -0.166 41.466 42.059 -0.711 0.000 0.939 161 L HN 0.266 nan 8.230 nan 0.000 0.451 162 F N -0.213 119.663 119.950 -0.122 0.000 2.422 162 F HA 0.589 5.116 4.527 -0.000 0.000 0.333 162 F C 0.809 176.656 175.800 0.078 0.000 1.095 162 F CA -0.711 57.249 58.000 -0.068 0.000 1.038 162 F CB 1.306 40.163 39.000 -0.239 0.000 1.156 162 F HN -0.222 nan 8.300 nan 0.000 0.483 163 G N 0.616 109.605 108.800 0.315 0.000 2.788 163 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 163 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 163 G C -1.678 173.422 174.900 0.333 0.000 1.305 163 G CA -0.770 44.509 45.100 0.298 0.000 1.005 163 G HN 0.433 nan 8.290 nan 0.000 0.496 164 D N -0.763 119.793 120.400 0.260 0.000 2.217 164 D HA 0.693 5.333 4.640 -0.000 0.000 0.248 164 D C 0.426 176.824 176.300 0.162 0.000 1.008 164 D CA 0.279 54.403 54.000 0.207 0.000 0.914 164 D CB 1.865 42.770 40.800 0.174 0.000 1.182 164 D HN 0.820 nan 8.370 nan 0.000 0.451 165 G N -1.058 107.816 108.800 0.124 0.000 2.320 165 G HA2 0.638 4.598 3.960 -0.000 0.000 0.296 165 G HA3 0.638 4.598 3.960 -0.000 0.000 0.296 165 G C -2.031 172.910 174.900 0.068 0.000 1.306 165 G CA -0.179 44.973 45.100 0.087 0.000 0.836 165 G HN 0.661 nan 8.290 nan 0.000 0.517 166 A N -1.446 121.402 122.820 0.047 0.000 2.594 166 A HA 1.137 5.457 4.320 -0.000 0.000 0.296 166 A C -0.370 177.211 177.584 -0.004 0.000 1.061 166 A CA 0.486 52.545 52.037 0.037 0.000 0.689 166 A CB 1.155 20.209 19.000 0.089 0.000 1.280 166 A HN 2.676 nan 8.150 nan 0.000 0.406 167 A N -0.143 122.648 122.820 -0.050 0.000 2.586 167 A HA 1.036 5.356 4.320 -0.000 0.000 0.290 167 A C -0.123 177.411 177.584 -0.083 0.000 1.086 167 A CA 0.066 52.055 52.037 -0.081 0.000 0.665 167 A CB 0.875 19.775 19.000 -0.167 0.000 1.279 167 A HN 2.715 nan 8.150 nan 0.000 0.423 168 G N -1.718 107.052 108.800 -0.050 0.000 2.489 168 G HA2 0.766 4.726 3.960 -0.000 0.000 0.305 168 G HA3 0.766 4.726 3.960 -0.000 0.000 0.305 168 G C -1.054 173.902 174.900 0.094 0.000 1.311 168 G CA 0.477 45.618 45.100 0.068 0.000 0.813 168 G HN 2.229 nan 8.290 nan 0.000 0.480 169 V N -2.320 117.695 119.914 0.168 0.000 3.114 169 V HA 0.830 4.950 4.120 -0.000 0.000 0.308 169 V C -0.608 175.524 176.094 0.063 0.000 1.168 169 V CA -1.140 61.231 62.300 0.120 0.000 1.015 169 V CB 1.771 33.706 31.823 0.186 0.000 1.050 169 V HN 0.990 nan 8.190 nan 0.000 0.433 170 L N 3.381 124.618 121.223 0.024 0.000 2.312 170 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 170 L C -0.651 176.218 176.870 -0.001 0.000 1.070 170 L CA -0.632 54.195 54.840 -0.023 0.000 0.805 170 L CB 1.269 43.305 42.059 -0.037 0.000 1.174 170 L HN 0.896 nan 8.230 nan 0.000 0.434 171 I N 5.313 125.864 120.570 -0.032 0.000 2.466 171 I HA 0.376 4.545 4.170 -0.000 0.000 0.289 171 I C -0.828 175.266 176.117 -0.038 0.000 1.026 171 I CA -0.231 61.077 61.300 0.014 0.000 1.078 171 I CB 1.574 39.620 38.000 0.076 0.000 1.249 171 I HN 0.760 nan 8.210 nan 0.000 0.429 172 E N 6.593 126.789 120.200 -0.008 0.000 2.378 172 E HA 0.728 5.078 4.350 -0.000 0.000 0.265 172 E C -1.021 175.591 176.600 0.019 0.000 0.932 172 E CA -1.152 55.239 56.400 -0.014 0.000 0.795 172 E CB 1.789 31.472 29.700 -0.028 0.000 1.296 172 E HN 0.611 nan 8.360 nan 0.000 0.438 173 A N 0.563 123.398 122.820 0.024 0.000 2.406 173 A HA 0.584 4.904 4.320 -0.000 0.000 0.243 173 A C -0.188 177.425 177.584 0.049 0.000 1.082 173 A CA 0.433 52.495 52.037 0.041 0.000 0.786 173 A CB 0.206 19.220 19.000 0.024 0.000 1.029 173 A HN 0.799 nan 8.150 nan 0.000 0.495 174 A N -0.048 122.827 122.820 0.092 0.000 2.594 174 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 174 A C 0.362 178.059 177.584 0.188 0.000 1.105 174 A CA -0.285 51.835 52.037 0.138 0.000 0.694 174 A CB 0.641 19.738 19.000 0.161 0.000 1.291 174 A HN 0.783 nan 8.150 nan 0.000 0.410 175 E N -0.287 120.039 120.200 0.211 0.000 2.086 175 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 175 E C 0.578 177.429 176.600 0.418 0.000 0.975 175 E CA 1.579 58.105 56.400 0.210 0.000 0.813 175 E CB 0.105 29.891 29.700 0.144 0.000 0.768 175 E HN 0.812 nan 8.360 nan 0.000 0.457 176 T N 0.033 114.835 114.554 0.413 0.000 2.918 176 T HA 0.374 4.724 4.350 -0.000 0.000 0.286 176 T C -2.751 172.041 174.700 0.152 0.000 1.026 176 T CA -2.425 59.837 62.100 0.270 0.000 1.031 176 T CB 1.973 70.874 68.868 0.055 0.000 1.046 176 T HN -0.228 nan 8.240 nan 0.000 0.479 177 P HA 0.289 nan 4.420 nan 0.000 0.271 177 P C -0.551 176.609 177.300 -0.233 0.000 1.216 177 P CA -0.025 62.854 63.100 -0.369 0.000 0.776 177 P CB 0.833 32.157 31.700 -0.627 0.000 0.881 178 H N 0.871 119.976 119.070 0.059 0.000 2.381 178 H HA 0.283 4.839 4.556 -0.000 0.000 0.252 178 H C 0.123 175.427 175.328 -0.041 0.000 0.920 178 H CA 0.179 56.234 56.048 0.013 0.000 1.100 178 H CB -0.637 29.139 29.762 0.024 0.000 1.435 178 H HN 0.258 nan 8.280 nan 0.000 0.454 179 F N 2.094 122.123 119.950 0.131 0.000 2.516 179 F HA -0.009 4.518 4.527 -0.000 0.000 0.351 179 F C 0.632 176.443 175.800 0.018 0.000 1.208 179 F CA -0.324 57.718 58.000 0.070 0.000 1.073 179 F CB 0.391 39.436 39.000 0.075 0.000 1.203 179 F HN 0.113 nan 8.300 nan 0.000 0.602 180 L N 1.711 122.988 121.223 0.090 0.000 2.168 180 L HA 0.103 4.443 4.340 -0.000 0.000 0.203 180 L C 0.771 177.670 176.870 0.049 0.000 1.078 180 L CA 1.038 55.899 54.840 0.035 0.000 0.780 180 L CB -0.849 41.204 42.059 -0.010 0.000 0.939 180 L HN 0.548 nan 8.230 nan 0.000 0.451 181 N N -0.890 117.849 118.700 0.064 0.000 2.927 181 N HA 0.329 5.069 4.740 -0.000 0.000 0.248 181 N C -1.711 173.845 175.510 0.077 0.000 1.443 181 N CA -0.484 52.601 53.050 0.059 0.000 0.870 181 N CB 1.692 40.201 38.487 0.038 0.000 1.444 181 N HN 0.182 nan 8.380 nan 0.000 0.519 182 E N -0.123 120.117 120.200 0.066 0.000 2.390 182 E HA 0.398 4.748 4.350 -0.000 0.000 0.280 182 E C -1.663 174.966 176.600 0.049 0.000 0.992 182 E CA -0.885 55.558 56.400 0.071 0.000 0.790 182 E CB 2.130 31.877 29.700 0.078 0.000 1.248 182 E HN 0.337 nan 8.360 nan 0.000 0.447 183 K N 3.383 123.819 120.400 0.059 0.000 2.613 183 K HA 0.388 4.708 4.320 -0.000 0.000 0.248 183 K C -1.470 175.140 176.600 0.017 0.000 0.959 183 K CA -0.597 55.710 56.287 0.034 0.000 0.855 183 K CB 1.127 33.664 32.500 0.061 0.000 1.143 183 K HN 0.561 nan 8.250 nan 0.000 0.437 184 L N 4.149 125.337 121.223 -0.057 0.000 2.307 184 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 184 L C -0.203 176.536 176.870 -0.218 0.000 1.023 184 L CA -0.711 54.070 54.840 -0.099 0.000 0.810 184 L CB 1.759 43.669 42.059 -0.248 0.000 1.231 184 L HN 0.599 nan 8.230 nan 0.000 0.423 185 Q N 2.033 121.602 119.800 -0.386 0.000 2.528 185 Q HA 0.917 5.257 4.340 -0.000 0.000 0.289 185 Q C -1.262 174.258 176.000 -0.801 0.000 1.091 185 Q CA -0.951 54.399 55.803 -0.756 0.000 0.797 185 Q CB 3.217 31.139 28.738 -1.360 0.000 1.466 185 Q HN 0.743 nan 8.270 nan 0.000 0.436 186 A N 0.887 123.268 122.820 -0.731 0.000 2.608 186 A HA 0.587 4.907 4.320 -0.000 0.000 0.292 186 A C -2.073 175.483 177.584 -0.046 0.000 1.066 186 A CA -0.475 51.377 52.037 -0.308 0.000 0.676 186 A CB 1.948 20.943 19.000 -0.008 0.000 1.277 186 A HN 0.653 nan 8.150 nan 0.000 0.413 187 D N 0.358 120.886 120.400 0.214 0.000 2.337 187 D HA 0.412 5.052 4.640 -0.000 0.000 0.238 187 D C 0.749 177.161 176.300 0.187 0.000 1.331 187 D CA 0.487 54.625 54.000 0.231 0.000 0.967 187 D CB 0.756 41.771 40.800 0.358 0.000 1.382 187 D HN 0.785 nan 8.370 nan 0.000 0.549 188 G N 1.668 110.572 108.800 0.173 0.000 2.848 188 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 188 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 188 G C 0.912 175.983 174.900 0.284 0.000 1.152 188 G CA 0.148 45.393 45.100 0.241 0.000 0.789 188 G HN 0.472 nan 8.290 nan 0.000 0.531 189 Q N -0.576 119.326 119.800 0.171 0.000 2.482 189 Q HA 0.149 4.489 4.340 -0.000 0.000 0.209 189 Q C 1.464 177.481 176.000 0.027 0.000 0.961 189 Q CA 0.257 56.127 55.803 0.113 0.000 0.945 189 Q CB 0.274 29.063 28.738 0.085 0.000 1.012 189 Q HN 0.294 nan 8.270 nan 0.000 0.515 190 R N 0.128 120.647 120.500 0.030 0.000 2.690 190 R HA 0.061 4.401 4.340 -0.000 0.000 0.419 190 R C 1.046 177.315 176.300 -0.051 0.000 1.090 190 R CA -0.235 55.820 56.100 -0.074 0.000 1.064 190 R CB 0.314 30.556 30.300 -0.096 0.000 1.391 190 R HN 0.399 nan 8.270 nan 0.000 0.586 191 W N -0.753 120.541 121.300 -0.010 0.000 2.425 191 W HA -0.001 4.659 4.660 -0.000 0.000 0.277 191 W C 0.910 177.429 176.519 -0.000 0.000 1.231 191 W CA 0.850 58.194 57.345 -0.002 0.000 1.248 191 W CB -0.394 29.076 29.460 0.017 0.000 1.117 191 W HN 0.048 nan 8.180 nan 0.000 0.568 192 A N 1.884 124.241 122.820 -0.770 0.000 2.131 192 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 192 A C 2.212 179.658 177.584 -0.229 0.000 1.158 192 A CA 2.251 53.806 52.037 -0.803 0.000 0.665 192 A CB -0.917 17.587 19.000 -0.827 0.000 0.795 192 A HN 0.396 nan 8.150 nan 0.000 0.460 193 A N -2.056 120.697 122.820 -0.111 0.000 2.238 193 A HA 0.446 4.766 4.320 -0.000 0.000 0.208 193 A C 0.550 178.156 177.584 0.037 0.000 1.177 193 A CA 0.911 52.924 52.037 -0.040 0.000 0.804 193 A CB -0.106 18.869 19.000 -0.043 0.000 0.823 193 A HN 1.025 nan 8.150 nan 0.000 0.482 194 L N 0.221 121.494 121.223 0.083 0.000 2.513 194 L HA 0.276 4.616 4.340 -0.000 0.000 0.256 194 L C -0.392 176.562 176.870 0.140 0.000 1.163 194 L CA 0.294 55.199 54.840 0.108 0.000 0.895 194 L CB 0.633 42.767 42.059 0.125 0.000 1.076 194 L HN 0.187 nan 8.230 nan 0.000 0.491 195 T N -0.346 114.287 114.554 0.132 0.000 2.918 195 T HA 0.991 5.341 4.350 -0.000 0.000 0.286 195 T C -0.146 174.614 174.700 0.101 0.000 1.026 195 T CA -0.146 62.052 62.100 0.163 0.000 1.031 195 T CB 1.975 70.980 68.868 0.229 0.000 1.046 195 T HN 0.844 nan 8.240 nan 0.000 0.479 196 S N -0.814 114.955 115.700 0.116 0.000 2.556 196 S HA 0.655 5.125 4.470 -0.000 0.000 0.280 196 S C 0.429 175.092 174.600 0.105 0.000 1.141 196 S CA -0.389 57.872 58.200 0.102 0.000 0.883 196 S CB 0.949 64.218 63.200 0.115 0.000 1.103 196 S HN 2.372 nan 8.310 nan 0.000 0.453 197 G N 0.371 109.230 108.800 0.099 0.000 2.132 197 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.228 197 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.228 197 G C -0.282 174.663 174.900 0.074 0.000 1.000 197 G CA 0.003 45.141 45.100 0.063 0.000 0.693 197 G HN 1.451 nan 8.290 nan 0.000 0.515 198 Y N 1.893 122.197 120.300 0.008 0.000 2.526 198 Y HA 0.461 5.011 4.550 -0.000 0.000 0.330 198 Y C 0.877 176.770 175.900 -0.011 0.000 1.156 198 Y CA 0.818 58.917 58.100 -0.001 0.000 1.419 198 Y CB 0.931 39.405 38.460 0.023 0.000 1.250 198 Y HN 0.441 nan 8.280 nan 0.000 0.540 199 T N 7.343 121.506 114.554 -0.653 0.000 2.792 199 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 199 T C -0.489 173.823 174.700 -0.646 0.000 0.990 199 T CA -0.977 60.852 62.100 -0.452 0.000 0.960 199 T CB -0.079 68.626 68.868 -0.271 0.000 0.939 199 T HN 0.674 nan 8.240 nan 0.000 0.439 200 I N 2.470 122.859 120.570 -0.303 0.000 2.441 200 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 200 I C 0.204 176.186 176.117 -0.225 0.000 1.049 200 I CA -0.776 60.425 61.300 -0.165 0.000 1.381 200 I CB 0.679 38.711 38.000 0.054 0.000 1.409 200 I HN 0.493 nan 8.210 nan 0.000 0.523 201 N N 6.299 124.780 118.700 -0.365 0.000 2.415 201 N HA 0.066 4.806 4.740 -0.000 0.000 0.246 201 N C -0.180 175.168 175.510 -0.270 0.000 1.078 201 N CA -0.376 52.398 53.050 -0.461 0.000 0.942 201 N CB 0.552 38.446 38.487 -0.989 0.000 1.140 201 N HN 0.804 nan 8.380 nan 0.000 0.501 202 E N 1.202 121.346 120.200 -0.093 0.000 2.939 202 E HA 0.125 4.475 4.350 -0.000 0.000 0.215 202 E C -0.409 176.212 176.600 0.034 0.000 1.025 202 E CA -0.662 55.748 56.400 0.016 0.000 1.259 202 E CB -0.305 29.411 29.700 0.028 0.000 1.228 202 E HN 0.483 nan 8.360 nan 0.000 0.443 203 S N 1.138 116.872 115.700 0.057 0.000 2.585 203 S HA 0.138 4.607 4.470 -0.000 0.000 0.273 203 S C -1.043 173.593 174.600 0.059 0.000 1.339 203 S CA -1.027 57.235 58.200 0.104 0.000 1.028 203 S CB 0.797 64.132 63.200 0.225 0.000 0.906 203 S HN 0.046 nan 8.310 nan 0.000 0.528 204 P HA -0.079 nan 4.420 nan 0.000 0.223 204 P C 0.411 177.480 177.300 -0.385 0.000 1.144 204 P CA 1.168 64.062 63.100 -0.343 0.000 0.783 204 P CB -0.214 31.128 31.700 -0.596 0.000 0.771 205 F N -3.191 116.805 119.950 0.076 0.000 2.695 205 F HA 0.207 4.734 4.527 -0.000 0.000 0.303 205 F C 1.121 176.970 175.800 0.081 0.000 1.091 205 F CA -0.598 57.441 58.000 0.065 0.000 1.300 205 F CB -0.510 38.524 39.000 0.057 0.000 1.071 205 F HN -0.196 nan 8.300 nan 0.000 0.578 206 Y N 2.951 123.317 120.300 0.110 0.000 2.313 206 Y HA 0.237 4.787 4.550 -0.000 0.000 0.332 206 Y C 1.151 177.032 175.900 -0.032 0.000 1.071 206 Y CA -0.983 57.143 58.100 0.044 0.000 1.169 206 Y CB 0.802 39.279 38.460 0.030 0.000 1.192 206 Y HN 0.212 nan 8.280 nan 0.000 0.487 207 Q N 3.144 122.596 119.800 -0.580 0.000 2.149 207 Q HA 0.340 4.680 4.340 -0.000 0.000 0.221 207 Q C 0.399 175.968 176.000 -0.717 0.000 0.807 207 Q CA -0.144 55.386 55.803 -0.456 0.000 1.000 207 Q CB 0.787 29.387 28.738 -0.230 0.000 1.157 207 Q HN 0.756 nan 8.270 nan 0.000 0.487 208 G N 0.424 108.638 108.800 -0.977 0.000 2.507 208 G HA2 0.341 4.301 3.960 -0.000 0.000 0.271 208 G HA3 0.341 4.301 3.960 -0.000 0.000 0.271 208 G C -0.814 173.805 174.900 -0.469 0.000 1.189 208 G CA -0.395 44.363 45.100 -0.569 0.000 0.859 208 G HN 0.405 nan 8.290 nan 0.000 0.542 209 H N -0.398 118.741 119.070 0.115 0.000 2.665 209 H HA 0.165 4.721 4.556 -0.000 0.000 0.248 209 H C 0.014 175.414 175.328 0.120 0.000 1.175 209 H CA -0.626 55.501 56.048 0.132 0.000 0.952 209 H CB 0.299 30.105 29.762 0.075 0.000 1.883 209 H HN 0.440 nan 8.280 nan 0.000 0.623 210 K N 1.527 122.046 120.400 0.197 0.000 2.578 210 K HA -0.119 4.201 4.320 -0.000 0.000 0.279 210 K C 0.201 176.853 176.600 0.086 0.000 0.983 210 K CA 0.512 56.874 56.287 0.125 0.000 1.078 210 K CB 0.536 33.120 32.500 0.141 0.000 0.852 210 K HN 0.372 nan 8.250 nan 0.000 0.490 211 Q N 1.128 120.936 119.800 0.014 0.000 2.354 211 Q HA 0.179 4.519 4.340 -0.000 0.000 0.372 211 Q C -0.494 175.453 176.000 -0.089 0.000 0.923 211 Q CA -0.285 55.517 55.803 -0.001 0.000 1.123 211 Q CB 1.373 30.129 28.738 0.030 0.000 1.298 211 Q HN 0.712 nan 8.270 nan 0.000 0.419 212 A N 0.748 123.395 122.820 -0.288 0.000 2.425 212 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 212 A C 0.437 177.927 177.584 -0.158 0.000 1.077 212 A CA 0.036 51.845 52.037 -0.381 0.000 0.781 212 A CB 0.659 19.059 19.000 -1.000 0.000 1.020 212 A HN 0.266 nan 8.150 nan 0.000 0.494 213 S N -0.717 114.960 115.700 -0.039 0.000 2.584 213 S HA 0.280 4.750 4.470 -0.000 0.000 0.273 213 S C 1.313 175.994 174.600 0.135 0.000 1.311 213 S CA 0.059 58.289 58.200 0.051 0.000 1.034 213 S CB 0.755 63.977 63.200 0.035 0.000 0.939 213 S HN 0.776 nan 8.310 nan 0.000 0.513 214 K N 1.931 122.410 120.400 0.132 0.000 2.137 214 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 214 K C 0.686 177.335 176.600 0.082 0.000 1.052 214 K CA 0.880 57.243 56.287 0.126 0.000 0.961 214 K CB -0.656 31.900 32.500 0.093 0.000 0.741 214 K HN 0.594 nan 8.250 nan 0.000 0.452 215 T N -0.051 114.537 114.554 0.057 0.000 2.910 215 T HA 0.225 4.575 4.350 -0.000 0.000 0.293 215 T C 0.294 174.996 174.700 0.004 0.000 1.015 215 T CA -1.015 61.099 62.100 0.024 0.000 1.094 215 T CB 0.867 69.738 68.868 0.005 0.000 0.968 215 T HN 0.315 nan 8.240 nan 0.000 0.521 216 L N 1.871 123.070 121.223 -0.040 0.000 2.573 216 L HA 0.118 4.458 4.340 -0.000 0.000 0.290 216 L C -0.101 176.733 176.870 -0.061 0.000 1.247 216 L CA 0.509 55.296 54.840 -0.087 0.000 0.876 216 L CB 0.129 42.016 42.059 -0.286 0.000 1.123 216 L HN 0.741 nan 8.230 nan 0.000 0.505 217 Q N 6.562 126.347 119.800 -0.025 0.000 2.284 217 Q HA 0.454 4.794 4.340 -0.000 0.000 0.269 217 Q C -1.252 174.762 176.000 0.024 0.000 1.026 217 Q CA -0.599 55.205 55.803 0.001 0.000 0.831 217 Q CB 2.448 31.194 28.738 0.012 0.000 1.322 217 Q HN 0.771 nan 8.270 nan 0.000 0.419 218 M N -0.375 119.249 119.600 0.039 0.000 2.591 218 M HA 0.592 5.072 4.480 -0.000 0.000 0.306 218 M C -1.041 175.288 176.300 0.047 0.000 1.190 218 M CA -0.806 54.531 55.300 0.062 0.000 0.889 218 M CB 2.408 35.076 32.600 0.113 0.000 1.728 218 M HN 0.330 nan 8.290 nan 0.000 0.458 219 E N 1.709 121.933 120.200 0.041 0.000 2.001 219 E HA 0.244 4.594 4.350 -0.000 0.000 0.279 219 E C 1.013 177.651 176.600 0.063 0.000 1.045 219 E CA -0.230 56.188 56.400 0.031 0.000 0.833 219 E CB 1.137 30.839 29.700 0.003 0.000 1.077 219 E HN 0.987 nan 8.360 nan 0.000 0.397 220 G N 3.969 112.805 108.800 0.060 0.000 2.440 220 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 220 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 220 G C 1.549 176.508 174.900 0.098 0.000 1.154 220 G CA 0.993 46.141 45.100 0.080 0.000 0.767 220 G HN 0.519 nan 8.290 nan 0.000 0.552 221 R N 0.071 120.604 120.500 0.056 0.000 2.115 221 R HA 0.137 4.477 4.340 -0.000 0.000 0.230 221 R C 2.416 178.793 176.300 0.128 0.000 1.111 221 R CA 1.774 57.908 56.100 0.057 0.000 0.976 221 R CB -0.572 29.735 30.300 0.012 0.000 0.870 221 R HN 0.226 nan 8.270 nan 0.000 0.445 222 S N 1.972 117.736 115.700 0.106 0.000 2.345 222 S HA -0.043 4.427 4.470 -0.000 0.000 0.220 222 S C 2.080 176.791 174.600 0.186 0.000 1.031 222 S CA 1.407 59.671 58.200 0.107 0.000 0.996 222 S CB -0.366 62.862 63.200 0.047 0.000 0.882 222 S HN 0.512 nan 8.310 nan 0.000 0.445 223 I N -0.642 120.057 120.570 0.216 0.000 2.264 223 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 223 I C 2.205 178.523 176.117 0.335 0.000 1.111 223 I CA 1.618 63.128 61.300 0.350 0.000 1.382 223 I CB -0.698 37.492 38.000 0.317 0.000 1.060 223 I HN 0.152 nan 8.210 nan 0.000 0.418 224 F N 2.828 122.850 119.950 0.120 0.000 2.069 224 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 224 F C 2.245 178.032 175.800 -0.021 0.000 1.113 224 F CA 2.118 60.142 58.000 0.040 0.000 1.214 224 F CB -0.293 38.719 39.000 0.021 0.000 0.978 224 F HN 0.053 nan 8.300 nan 0.000 0.474 225 D N -0.055 120.502 120.400 0.261 0.000 2.117 225 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 225 D C 2.107 178.394 176.300 -0.022 0.000 0.987 225 D CA 1.697 55.768 54.000 0.118 0.000 0.829 225 D CB -0.850 40.030 40.800 0.132 0.000 0.961 225 D HN 0.449 nan 8.370 nan 0.000 0.460 226 F N 1.463 121.346 119.950 -0.111 0.000 2.161 226 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 226 F C 2.103 177.688 175.800 -0.360 0.000 1.089 226 F CA 1.612 59.483 58.000 -0.215 0.000 1.282 226 F CB 0.044 38.944 39.000 -0.167 0.000 1.010 226 F HN -0.075 nan 8.300 nan 0.000 0.485 227 A N 1.427 123.712 122.820 -0.892 0.000 1.855 227 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 227 A C 2.140 179.188 177.584 -0.893 0.000 1.191 227 A CA 1.776 53.096 52.037 -1.196 0.000 0.613 227 A CB -0.967 17.500 19.000 -0.888 0.000 0.829 227 A HN 0.418 nan 8.150 nan 0.000 0.442 228 I N 0.224 120.414 120.570 -0.633 0.000 2.142 228 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 228 I C 2.393 178.293 176.117 -0.361 0.000 1.078 228 I CA 1.991 63.014 61.300 -0.462 0.000 1.343 228 I CB -1.314 36.481 38.000 -0.343 0.000 1.046 228 I HN 0.440 nan 8.210 nan 0.000 0.405 229 K N 0.690 120.905 120.400 -0.307 0.000 1.984 229 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 229 K C 1.729 178.175 176.600 -0.256 0.000 1.046 229 K CA 1.713 57.872 56.287 -0.213 0.000 0.934 229 K CB 0.017 32.438 32.500 -0.132 0.000 0.717 229 K HN 0.257 nan 8.250 nan 0.000 0.438 230 D N 0.131 120.285 120.400 -0.409 0.000 2.137 230 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 230 D C 2.057 178.057 176.300 -0.499 0.000 0.970 230 D CA 0.874 54.602 54.000 -0.453 0.000 0.837 230 D CB 0.082 40.452 40.800 -0.717 0.000 0.981 230 D HN 0.051 nan 8.370 nan 0.000 0.475 231 V N 1.118 120.598 119.914 -0.724 0.000 2.358 231 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 231 V C 2.562 178.518 176.094 -0.230 0.000 1.047 231 V CA 1.305 63.299 62.300 -0.511 0.000 1.035 231 V CB -0.429 30.891 31.823 -0.839 0.000 0.658 231 V HN 0.100 nan 8.190 nan 0.000 0.452 232 S N -0.630 114.917 115.700 -0.255 0.000 2.359 232 S HA -0.265 4.205 4.470 -0.000 0.000 0.224 232 S C 2.068 176.643 174.600 -0.042 0.000 1.035 232 S CA 1.436 59.563 58.200 -0.121 0.000 1.018 232 S CB -0.337 62.780 63.200 -0.138 0.000 0.876 232 S HN 0.514 nan 8.310 nan 0.000 0.448 233 Q N 1.355 121.130 119.800 -0.041 0.000 2.124 233 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 233 Q C 2.065 178.116 176.000 0.085 0.000 0.977 233 Q CA 0.890 56.709 55.803 0.027 0.000 0.850 233 Q CB -0.851 27.913 28.738 0.043 0.000 0.901 233 Q HN 0.553 nan 8.270 nan 0.000 0.429 234 N N 0.638 119.419 118.700 0.135 0.000 2.084 234 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 234 N C 1.875 177.473 175.510 0.147 0.000 1.030 234 N CA 0.990 54.170 53.050 0.217 0.000 0.849 234 N CB -0.072 38.662 38.487 0.411 0.000 1.012 234 N HN 0.242 nan 8.380 nan 0.000 0.423 235 I N 1.170 121.807 120.570 0.112 0.000 2.127 235 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 235 I C 2.249 178.406 176.117 0.067 0.000 1.075 235 I CA 0.912 62.267 61.300 0.091 0.000 1.334 235 I CB -0.284 37.768 38.000 0.087 0.000 1.040 235 I HN 0.129 nan 8.210 nan 0.000 0.405 236 L N -0.170 121.086 121.223 0.056 0.000 2.353 236 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 236 L C 2.581 179.478 176.870 0.046 0.000 1.133 236 L CA 0.718 55.584 54.840 0.043 0.000 0.798 236 L CB -0.462 41.617 42.059 0.034 0.000 0.922 236 L HN 0.216 nan 8.230 nan 0.000 0.445 237 S N -0.415 115.321 115.700 0.061 0.000 2.442 237 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 237 S C 1.728 176.358 174.600 0.050 0.000 1.007 237 S CA 1.036 59.273 58.200 0.061 0.000 0.965 237 S CB 0.111 63.361 63.200 0.083 0.000 0.773 237 S HN 0.374 nan 8.310 nan 0.000 0.504 238 L N 0.228 121.481 121.223 0.050 0.000 2.547 238 L HA 0.353 4.693 4.340 -0.000 0.000 0.218 238 L C 0.032 176.916 176.870 0.024 0.000 1.048 238 L CA -0.031 54.833 54.840 0.039 0.000 0.859 238 L CB 0.739 42.827 42.059 0.048 0.000 1.128 238 L HN 0.206 nan 8.230 nan 0.000 0.483 239 V N -3.700 116.226 119.914 0.021 0.000 3.007 239 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 239 V C -0.218 175.880 176.094 0.008 0.000 1.120 239 V CA -0.528 61.776 62.300 0.006 0.000 0.980 239 V CB 1.438 33.256 31.823 -0.009 0.000 1.033 239 V HN 0.185 nan 8.190 nan 0.000 0.429 240 T N -1.919 112.636 114.554 0.001 0.000 2.876 240 T HA 0.441 4.791 4.350 -0.000 0.000 0.277 240 T C 0.624 175.318 174.700 -0.009 0.000 0.997 240 T CA 0.546 62.648 62.100 0.003 0.000 0.966 240 T CB 1.456 70.326 68.868 0.004 0.000 1.312 240 T HN 0.761 nan 8.240 nan 0.000 0.598 241 D N -0.245 120.152 120.400 -0.005 0.000 2.178 241 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 241 D C 1.925 178.208 176.300 -0.029 0.000 0.980 241 D CA 0.999 54.989 54.000 -0.016 0.000 0.842 241 D CB -0.041 40.756 40.800 -0.004 0.000 0.948 241 D HN 0.567 nan 8.370 nan 0.000 0.472 242 E N -0.900 119.288 120.200 -0.020 0.000 2.268 242 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 242 E C 1.608 178.191 176.600 -0.027 0.000 0.995 242 E CA 1.412 57.798 56.400 -0.023 0.000 0.836 242 E CB 0.006 29.697 29.700 -0.015 0.000 0.763 242 E HN 0.504 nan 8.360 nan 0.000 0.491 243 T N -2.814 111.724 114.554 -0.027 0.000 3.044 243 T HA 0.257 4.607 4.350 -0.000 0.000 0.260 243 T C 0.343 175.022 174.700 -0.034 0.000 1.019 243 T CA -0.334 61.750 62.100 -0.026 0.000 0.921 243 T CB 0.623 69.481 68.868 -0.017 0.000 1.053 243 T HN -0.087 nan 8.240 nan 0.000 0.533 244 V N 0.826 120.709 119.914 -0.051 0.000 2.680 244 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 244 V C -0.682 175.347 176.094 -0.109 0.000 1.052 244 V CA -0.696 61.563 62.300 -0.068 0.000 0.908 244 V CB 2.268 34.038 31.823 -0.088 0.000 1.001 244 V HN 0.163 nan 8.190 nan 0.000 0.431 245 D N 3.378 123.715 120.400 -0.106 0.000 2.525 245 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 245 D C -0.702 175.301 176.300 -0.495 0.000 1.000 245 D CA 1.277 55.130 54.000 -0.246 0.000 0.923 245 D CB 0.508 41.247 40.800 -0.102 0.000 1.101 245 D HN 0.544 nan 8.370 nan 0.000 0.493 246 Y N -0.456 119.786 120.300 -0.097 0.000 2.553 246 Y HA 0.541 5.091 4.550 -0.000 0.000 0.347 246 Y C -0.800 174.988 175.900 -0.185 0.000 1.019 246 Y CA -1.068 56.957 58.100 -0.125 0.000 1.032 246 Y CB 1.751 40.170 38.460 -0.069 0.000 1.284 246 Y HN -0.333 nan 8.280 nan 0.000 0.466 247 L N 3.171 124.329 121.223 -0.110 0.000 2.406 247 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 247 L C -1.140 175.715 176.870 -0.025 0.000 0.980 247 L CA -0.293 54.434 54.840 -0.188 0.000 0.831 247 L CB 1.625 43.310 42.059 -0.624 0.000 1.253 247 L HN 0.449 nan 8.230 nan 0.000 0.406 248 L N 4.631 125.885 121.223 0.051 0.000 2.272 248 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 248 L C -0.702 176.260 176.870 0.154 0.000 1.045 248 L CA -0.496 54.402 54.840 0.096 0.000 0.842 248 L CB 0.883 42.983 42.059 0.069 0.000 1.224 248 L HN 0.370 nan 8.230 nan 0.000 0.430 249 L N 2.129 123.478 121.223 0.210 0.000 2.360 249 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 249 L C 0.377 177.360 176.870 0.188 0.000 1.057 249 L CA -0.508 54.509 54.840 0.294 0.000 0.803 249 L CB 0.729 43.047 42.059 0.431 0.000 1.207 249 L HN 0.374 nan 8.230 nan 0.000 0.445 250 H N 2.927 121.988 119.070 -0.015 0.000 3.214 250 H HA -0.055 4.501 4.556 -0.000 0.000 0.291 250 H C -0.241 175.005 175.328 -0.137 0.000 0.926 250 H CA 0.398 56.304 56.048 -0.237 0.000 1.409 250 H CB 0.396 29.699 29.762 -0.765 0.000 1.406 250 H HN 0.302 nan 8.280 nan 0.000 0.561 251 Q N 4.946 124.473 119.800 -0.455 0.000 3.223 251 Q HA 0.153 4.493 4.340 -0.000 0.000 0.299 251 Q C 0.752 176.441 176.000 -0.517 0.000 1.385 251 Q CA 0.585 56.185 55.803 -0.338 0.000 0.942 251 Q CB 0.078 28.724 28.738 -0.154 0.000 1.748 251 Q HN 0.770 nan 8.270 nan 0.000 0.523 252 A N 1.025 123.487 122.820 -0.598 0.000 2.063 252 A HA 0.084 4.404 4.320 -0.000 0.000 0.211 252 A C 0.745 178.225 177.584 -0.172 0.000 1.177 252 A CA 0.326 52.112 52.037 -0.418 0.000 0.759 252 A CB 0.580 19.436 19.000 -0.240 0.000 0.857 252 A HN 0.434 nan 8.150 nan 0.000 0.468 253 N N -1.216 117.436 118.700 -0.080 0.000 2.635 253 N HA 0.038 4.778 4.740 -0.000 0.000 0.260 253 N C -0.099 175.401 175.510 -0.016 0.000 1.078 253 N CA -0.021 53.014 53.050 -0.026 0.000 1.012 253 N CB 1.743 40.274 38.487 0.074 0.000 1.677 253 N HN -0.070 nan 8.380 nan 0.000 0.514 254 V N 4.580 124.472 119.914 -0.037 0.000 2.759 254 V HA -0.023 4.097 4.120 -0.000 0.000 0.256 254 V C 2.125 178.195 176.094 -0.040 0.000 1.080 254 V CA 1.739 64.012 62.300 -0.044 0.000 1.101 254 V CB -0.204 31.578 31.823 -0.068 0.000 0.698 254 V HN 0.599 nan 8.190 nan 0.000 0.477 255 R N -0.532 119.974 120.500 0.010 0.000 2.115 255 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 255 R C 2.173 178.470 176.300 -0.005 0.000 1.100 255 R CA 1.636 57.771 56.100 0.058 0.000 0.980 255 R CB -0.250 30.168 30.300 0.196 0.000 0.875 255 R HN 0.489 nan 8.270 nan 0.000 0.445 256 I N 0.669 121.192 120.570 -0.077 0.000 2.226 256 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 256 I C 1.981 177.954 176.117 -0.241 0.000 1.100 256 I CA 0.994 62.118 61.300 -0.294 0.000 1.374 256 I CB -0.201 37.656 38.000 -0.238 0.000 1.057 256 I HN 0.124 nan 8.210 nan 0.000 0.413 257 I N 0.718 121.193 120.570 -0.158 0.000 2.163 257 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 257 I C 2.216 178.098 176.117 -0.392 0.000 1.085 257 I CA 1.704 62.860 61.300 -0.240 0.000 1.347 257 I CB -1.427 36.500 38.000 -0.122 0.000 1.044 257 I HN 0.272 nan 8.210 nan 0.000 0.408 258 D N 1.387 121.639 120.400 -0.246 0.000 2.103 258 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 258 D C 2.184 178.343 176.300 -0.235 0.000 0.997 258 D CA 1.346 55.215 54.000 -0.219 0.000 0.833 258 D CB -0.251 40.482 40.800 -0.112 0.000 0.961 258 D HN 0.325 nan 8.370 nan 0.000 0.447 259 K N 0.465 120.748 120.400 -0.195 0.000 1.991 259 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 259 K C 2.478 178.939 176.600 -0.232 0.000 1.049 259 K CA 0.600 56.780 56.287 -0.179 0.000 0.932 259 K CB -0.572 31.820 32.500 -0.179 0.000 0.717 259 K HN 0.241 nan 8.250 nan 0.000 0.441 260 I N 1.240 121.629 120.570 -0.303 0.000 2.315 260 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 260 I C 2.486 178.444 176.117 -0.265 0.000 1.125 260 I CA 1.086 62.219 61.300 -0.277 0.000 1.392 260 I CB -0.375 37.462 38.000 -0.272 0.000 1.065 260 I HN 0.163 nan 8.210 nan 0.000 0.424 261 A N 0.819 123.357 122.820 -0.470 0.000 1.898 261 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 261 A C 2.386 179.890 177.584 -0.133 0.000 1.181 261 A CA 1.207 52.995 52.037 -0.415 0.000 0.620 261 A CB -0.407 18.219 19.000 -0.624 0.000 0.819 261 A HN 0.316 nan 8.150 nan 0.000 0.442 262 R N -0.680 119.737 120.500 -0.137 0.000 2.073 262 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 262 R C 2.255 178.523 176.300 -0.053 0.000 1.120 262 R CA 1.463 57.519 56.100 -0.074 0.000 0.967 262 R CB -0.230 30.027 30.300 -0.072 0.000 0.862 262 R HN 0.401 nan 8.270 nan 0.000 0.436 263 K N 0.421 120.779 120.400 -0.071 0.000 2.057 263 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 263 K C 1.983 178.567 176.600 -0.026 0.000 1.049 263 K CA 1.905 58.159 56.287 -0.056 0.000 0.931 263 K CB -0.463 31.985 32.500 -0.085 0.000 0.714 263 K HN 0.008 nan 8.250 nan 0.000 0.440 264 T N -0.865 113.685 114.554 -0.007 0.000 3.081 264 T HA 0.067 4.417 4.350 -0.000 0.000 0.255 264 T C -0.034 174.695 174.700 0.048 0.000 1.113 264 T CA 0.428 62.549 62.100 0.036 0.000 1.082 264 T CB -0.155 68.775 68.868 0.102 0.000 0.939 264 T HN 0.364 nan 8.240 nan 0.000 0.506 265 K N 0.532 120.954 120.400 0.036 0.000 3.069 265 K HA -0.122 4.198 4.320 -0.000 0.000 0.267 265 K C -0.647 175.992 176.600 0.065 0.000 1.082 265 K CA 0.441 56.749 56.287 0.036 0.000 0.782 265 K CB -1.806 30.706 32.500 0.020 0.000 1.230 265 K HN 0.514 nan 8.250 nan 0.000 0.488 266 I N 0.354 121.003 120.570 0.131 0.000 2.377 266 I HA 0.109 4.279 4.170 -0.000 0.000 0.293 266 I C 0.789 177.050 176.117 0.239 0.000 0.987 266 I CA -0.866 60.535 61.300 0.168 0.000 1.185 266 I CB 1.799 39.914 38.000 0.192 0.000 1.341 266 I HN 0.052 nan 8.210 nan 0.000 0.455 267 S N 4.205 119.982 115.700 0.128 0.000 2.626 267 S HA -0.094 4.376 4.470 -0.000 0.000 0.303 267 S C 1.324 176.063 174.600 0.232 0.000 1.256 267 S CA -0.098 58.169 58.200 0.112 0.000 1.069 267 S CB 0.221 63.440 63.200 0.031 0.000 0.807 267 S HN 0.642 nan 8.310 nan 0.000 0.500 268 R N 3.788 124.386 120.500 0.164 0.000 2.120 268 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 268 R C 1.770 178.208 176.300 0.229 0.000 1.123 268 R CA 1.891 58.092 56.100 0.169 0.000 0.975 268 R CB -0.450 29.856 30.300 0.011 0.000 0.866 268 R HN 0.719 nan 8.270 nan 0.000 0.446 269 E N 0.997 121.277 120.200 0.133 0.000 2.171 269 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 269 E C 1.417 178.087 176.600 0.117 0.000 0.997 269 E CA 1.355 57.816 56.400 0.101 0.000 0.810 269 E CB -0.109 29.616 29.700 0.041 0.000 0.738 269 E HN 0.491 nan 8.360 nan 0.000 0.467 270 K N -0.171 120.285 120.400 0.094 0.000 2.486 270 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 270 K C 0.103 176.700 176.600 -0.005 0.000 1.033 270 K CA 0.034 56.286 56.287 -0.059 0.000 1.004 270 K CB 0.017 32.388 32.500 -0.217 0.000 0.798 270 K HN 0.010 nan 8.250 nan 0.000 0.495 271 F N 2.077 122.060 119.950 0.054 0.000 2.368 271 F HA 0.202 4.729 4.527 -0.000 0.000 0.362 271 F C 0.505 176.354 175.800 0.082 0.000 1.137 271 F CA -0.660 57.382 58.000 0.071 0.000 1.161 271 F CB 0.208 39.234 39.000 0.042 0.000 1.265 271 F HN -0.197 nan 8.300 nan 0.000 0.530 272 L N 2.867 124.224 121.223 0.222 0.000 2.467 272 L HA 0.284 4.624 4.340 -0.000 0.000 0.270 272 L C 0.505 177.459 176.870 0.140 0.000 1.205 272 L CA 0.221 55.158 54.840 0.162 0.000 0.828 272 L CB 0.591 42.716 42.059 0.110 0.000 1.101 272 L HN 0.502 nan 8.230 nan 0.000 0.479 273 T N 1.028 115.645 114.554 0.104 0.000 2.906 273 T HA 0.312 4.662 4.350 -0.000 0.000 0.295 273 T C 0.298 175.042 174.700 0.074 0.000 1.075 273 T CA -0.466 61.683 62.100 0.081 0.000 1.005 273 T CB 2.215 71.125 68.868 0.071 0.000 1.136 273 T HN 0.761 nan 8.240 nan 0.000 0.498 274 N N -0.244 118.499 118.700 0.072 0.000 1.910 274 N HA -0.033 4.707 4.740 -0.000 0.000 0.254 274 N C 1.691 177.283 175.510 0.136 0.000 1.331 274 N CA 0.026 53.150 53.050 0.124 0.000 0.775 274 N CB 0.191 38.744 38.487 0.110 0.000 1.288 274 N HN 0.556 nan 8.380 nan 0.000 0.522 275 M N 1.215 120.849 119.600 0.057 0.000 2.632 275 M HA -0.028 4.452 4.480 -0.000 0.000 0.256 275 M C 0.756 177.056 176.300 0.000 0.000 1.080 275 M CA 1.410 56.724 55.300 0.022 0.000 1.084 275 M CB -0.821 31.749 32.600 -0.049 0.000 1.439 275 M HN 0.124 nan 8.290 nan 0.000 0.509 276 D N 0.854 121.259 120.400 0.008 0.000 2.183 276 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 276 D C 1.335 177.571 176.300 -0.107 0.000 0.969 276 D CA 0.934 54.928 54.000 -0.010 0.000 0.842 276 D CB -0.187 40.626 40.800 0.021 0.000 0.957 276 D HN 0.314 nan 8.370 nan 0.000 0.484 277 K N -0.641 119.649 120.400 -0.184 0.000 2.335 277 K HA 0.071 4.391 4.320 -0.000 0.000 0.195 277 K C 1.129 177.336 176.600 -0.656 0.000 1.058 277 K CA 0.390 56.383 56.287 -0.490 0.000 0.988 277 K CB 0.132 32.189 32.500 -0.739 0.000 0.880 277 K HN 0.331 nan 8.250 nan 0.000 0.513 278 Y N -0.375 119.907 120.300 -0.030 0.000 2.432 278 Y HA 0.243 4.793 4.550 -0.000 0.000 0.252 278 Y C 1.238 177.128 175.900 -0.017 0.000 1.097 278 Y CA 0.024 58.114 58.100 -0.018 0.000 1.250 278 Y CB 0.642 39.092 38.460 -0.017 0.000 1.245 278 Y HN 0.139 nan 8.280 nan 0.000 0.522 279 G N 1.774 110.609 108.800 0.059 0.000 2.598 279 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 279 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 279 G C -0.379 174.508 174.900 -0.022 0.000 1.289 279 G CA -0.036 45.051 45.100 -0.021 0.000 0.926 279 G HN 0.339 nan 8.290 nan 0.000 0.567 280 N N 1.140 119.767 118.700 -0.121 0.000 2.415 280 N HA 0.405 5.145 4.740 -0.000 0.000 0.246 280 N C 1.193 176.827 175.510 0.207 0.000 1.078 280 N CA 0.644 53.635 53.050 -0.099 0.000 0.942 280 N CB 0.486 38.730 38.487 -0.406 0.000 1.140 280 N HN 0.957 nan 8.380 nan 0.000 0.501 281 T N 0.259 114.962 114.554 0.249 0.000 3.214 281 T HA 0.196 4.546 4.350 -0.000 0.000 0.264 281 T C 0.933 175.865 174.700 0.388 0.000 1.012 281 T CA 0.013 62.318 62.100 0.342 0.000 0.901 281 T CB -0.268 68.715 68.868 0.192 0.000 1.070 281 T HN 0.401 nan 8.240 nan 0.000 0.561 282 S N 1.752 117.767 115.700 0.525 0.000 4.138 282 S HA -0.389 4.081 4.470 -0.000 0.000 0.574 282 S C 1.915 176.657 174.600 0.237 0.000 1.895 282 S CA 1.848 60.325 58.200 0.461 0.000 4.239 282 S CB -1.682 61.853 63.200 0.559 0.000 0.264 282 S HN 1.441 nan 8.310 nan 0.000 0.489 283 A N 0.860 123.772 122.820 0.153 0.000 2.121 283 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 283 A C 2.326 179.964 177.584 0.091 0.000 1.154 283 A CA 2.117 54.224 52.037 0.118 0.000 0.679 283 A CB -0.982 18.081 19.000 0.105 0.000 0.795 283 A HN 1.524 nan 8.150 nan 0.000 0.458 284 A N 0.089 122.946 122.820 0.061 0.000 2.072 284 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 284 A C 2.360 179.885 177.584 -0.099 0.000 1.156 284 A CA 1.450 53.465 52.037 -0.037 0.000 0.701 284 A CB -0.675 18.324 19.000 -0.002 0.000 0.816 284 A HN 0.856 nan 8.150 nan 0.000 0.458 285 S N 0.743 116.448 115.700 0.008 0.000 2.353 285 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 285 S C 1.890 176.435 174.600 -0.092 0.000 1.035 285 S CA 1.554 59.745 58.200 -0.015 0.000 1.025 285 S CB -0.784 62.464 63.200 0.080 0.000 0.902 285 S HN 0.468 nan 8.310 nan 0.000 0.440 286 I N 3.026 123.550 120.570 -0.077 0.000 2.142 286 I HA -0.086 4.084 4.170 -0.000 0.000 0.240 286 I C -0.419 175.522 176.117 -0.294 0.000 1.078 286 I CA 1.397 62.630 61.300 -0.111 0.000 1.343 286 I CB -1.386 36.630 38.000 0.026 0.000 1.046 286 I HN 0.328 nan 8.210 nan 0.000 0.405 287 P HA -0.154 nan 4.420 nan 0.000 0.218 287 P C 1.881 178.982 177.300 -0.331 0.000 1.149 287 P CA 1.642 64.363 63.100 -0.631 0.000 0.817 287 P CB -0.055 31.056 31.700 -0.982 0.000 0.785 288 I N -0.825 119.563 120.570 -0.303 0.000 2.142 288 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 288 I C 2.523 178.488 176.117 -0.254 0.000 1.078 288 I CA 1.020 62.135 61.300 -0.308 0.000 1.343 288 I CB -0.791 36.948 38.000 -0.436 0.000 1.046 288 I HN -0.089 nan 8.210 nan 0.000 0.405 289 L N 0.797 121.901 121.223 -0.198 0.000 1.971 289 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 289 L C 2.364 179.178 176.870 -0.095 0.000 1.072 289 L CA 1.875 56.650 54.840 -0.109 0.000 0.758 289 L CB -0.924 41.100 42.059 -0.059 0.000 0.889 289 L HN 0.192 nan 8.230 nan 0.000 0.433 290 L N -0.163 120.996 121.223 -0.106 0.000 2.021 290 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 290 L C 2.181 178.999 176.870 -0.086 0.000 1.074 290 L CA 2.562 57.349 54.840 -0.087 0.000 0.760 290 L CB -1.079 40.932 42.059 -0.079 0.000 0.889 290 L HN 0.576 nan 8.230 nan 0.000 0.433 291 D N -1.254 119.086 120.400 -0.099 0.000 2.149 291 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 291 D C 2.014 178.276 176.300 -0.063 0.000 0.972 291 D CA 1.150 55.104 54.000 -0.076 0.000 0.835 291 D CB 0.001 40.751 40.800 -0.082 0.000 0.966 291 D HN 0.536 nan 8.370 nan 0.000 0.476 292 E N -0.100 120.058 120.200 -0.069 0.000 2.077 292 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 292 E C 2.098 178.678 176.600 -0.033 0.000 0.989 292 E CA 0.946 57.324 56.400 -0.035 0.000 0.800 292 E CB -0.153 29.540 29.700 -0.013 0.000 0.746 292 E HN 0.355 nan 8.360 nan 0.000 0.452 293 A N 0.913 123.701 122.820 -0.052 0.000 1.972 293 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 293 A C 2.437 179.972 177.584 -0.081 0.000 1.169 293 A CA 0.997 52.991 52.037 -0.071 0.000 0.635 293 A CB -0.354 18.580 19.000 -0.110 0.000 0.810 293 A HN 0.100 nan 8.150 nan 0.000 0.446 294 V N -0.154 119.717 119.914 -0.072 0.000 2.488 294 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 294 V C 2.447 178.518 176.094 -0.040 0.000 1.046 294 V CA 2.013 64.276 62.300 -0.061 0.000 1.053 294 V CB -0.559 31.233 31.823 -0.051 0.000 0.679 294 V HN 0.804 nan 8.190 nan 0.000 0.458 295 E N 0.499 120.681 120.200 -0.031 0.000 2.152 295 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 295 E C 1.902 178.495 176.600 -0.013 0.000 0.983 295 E CA 1.088 57.477 56.400 -0.017 0.000 0.818 295 E CB -0.041 29.652 29.700 -0.012 0.000 0.758 295 E HN 0.567 nan 8.360 nan 0.000 0.467 296 N N 0.140 118.831 118.700 -0.015 0.000 2.223 296 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 296 N C 1.335 176.838 175.510 -0.012 0.000 1.016 296 N CA 1.569 54.614 53.050 -0.009 0.000 0.863 296 N CB -0.111 38.371 38.487 -0.008 0.000 0.983 296 N HN 0.412 nan 8.380 nan 0.000 0.429 297 G N -1.641 107.144 108.800 -0.025 0.000 2.176 297 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 297 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 297 G C 1.134 176.011 174.900 -0.037 0.000 0.986 297 G CA 0.823 45.909 45.100 -0.024 0.000 0.643 297 G HN 0.350 nan 8.290 nan 0.000 0.522 298 T N 0.602 115.120 114.554 -0.060 0.000 2.737 298 T HA 0.183 4.533 4.350 -0.000 0.000 0.265 298 T C 1.232 175.800 174.700 -0.220 0.000 1.038 298 T CA 1.288 63.328 62.100 -0.101 0.000 1.144 298 T CB -0.001 68.797 68.868 -0.116 0.000 0.866 298 T HN 0.413 nan 8.240 nan 0.000 0.434 299 L N 0.946 122.029 121.223 -0.233 0.000 2.325 299 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 299 L C -0.719 176.079 176.870 -0.119 0.000 1.023 299 L CA -0.815 53.876 54.840 -0.248 0.000 0.811 299 L CB 1.861 43.753 42.059 -0.279 0.000 1.249 299 L HN 0.097 nan 8.230 nan 0.000 0.431 300 I N 3.319 123.840 120.570 -0.082 0.000 2.468 300 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 300 I C -0.218 175.885 176.117 -0.022 0.000 1.039 300 I CA -0.591 60.685 61.300 -0.039 0.000 1.074 300 I CB 2.093 40.082 38.000 -0.018 0.000 1.228 300 I HN 0.408 nan 8.210 nan 0.000 0.436 301 L N 6.053 127.266 121.223 -0.016 0.000 2.540 301 L HA 0.113 4.453 4.340 -0.000 0.000 0.276 301 L C 1.425 178.306 176.870 0.018 0.000 1.212 301 L CA 0.823 55.663 54.840 -0.001 0.000 0.893 301 L CB 0.002 42.058 42.059 -0.005 0.000 1.138 301 L HN 1.059 nan 8.230 nan 0.000 0.491 302 G N 1.597 110.424 108.800 0.046 0.000 2.176 302 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 302 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 302 G C 1.047 175.975 174.900 0.048 0.000 0.979 302 G CA 0.645 45.784 45.100 0.065 0.000 0.641 302 G HN 0.774 nan 8.290 nan 0.000 0.530 303 S N -0.499 115.221 115.700 0.032 0.000 2.453 303 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 303 S C 1.453 176.071 174.600 0.029 0.000 1.005 303 S CA 1.604 59.821 58.200 0.027 0.000 0.949 303 S CB -0.209 63.003 63.200 0.021 0.000 0.774 303 S HN 1.220 nan 8.310 nan 0.000 0.510 304 Q N -0.540 119.278 119.800 0.031 0.000 2.424 304 Q HA -0.209 4.131 4.340 -0.000 0.000 0.234 304 Q C -0.559 175.454 176.000 0.022 0.000 0.748 304 Q CA 0.821 56.632 55.803 0.013 0.000 1.286 304 Q CB -1.867 26.870 28.738 -0.002 0.000 1.494 304 Q HN 0.757 nan 8.270 nan 0.000 0.683 305 Q N 0.772 120.599 119.800 0.046 0.000 2.304 305 Q HA 0.029 4.369 4.340 -0.000 0.000 0.301 305 Q C -0.241 175.800 176.000 0.069 0.000 1.063 305 Q CA 0.686 56.543 55.803 0.091 0.000 0.947 305 Q CB 0.439 29.256 28.738 0.131 0.000 1.201 305 Q HN 0.127 nan 8.270 nan 0.000 0.389 306 R N 1.756 122.298 120.500 0.071 0.000 2.210 306 R HA 0.290 4.630 4.340 -0.000 0.000 0.338 306 R C -1.023 175.316 176.300 0.066 0.000 1.062 306 R CA -0.264 55.857 56.100 0.035 0.000 0.902 306 R CB 0.627 30.928 30.300 0.003 0.000 1.050 306 R HN 0.280 nan 8.270 nan 0.000 0.461 307 V N 4.201 124.137 119.914 0.037 0.000 2.531 307 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 307 V C -0.507 175.593 176.094 0.009 0.000 1.034 307 V CA -0.899 61.428 62.300 0.046 0.000 0.865 307 V CB 1.988 33.825 31.823 0.024 0.000 0.995 307 V HN 0.476 nan 8.190 nan 0.000 0.424 308 V N 7.121 127.040 119.914 0.009 0.000 2.398 308 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 308 V C -0.548 175.578 176.094 0.053 0.000 1.026 308 V CA -0.363 61.949 62.300 0.021 0.000 0.868 308 V CB 1.420 33.249 31.823 0.011 0.000 0.982 308 V HN 0.738 nan 8.190 nan 0.000 0.443 309 L N 6.809 128.086 121.223 0.090 0.000 2.264 309 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 309 L C 0.225 177.209 176.870 0.191 0.000 1.044 309 L CA -0.192 54.737 54.840 0.149 0.000 0.807 309 L CB 1.571 43.743 42.059 0.189 0.000 1.192 309 L HN 0.843 nan 8.230 nan 0.000 0.425 310 T N 0.268 114.962 114.554 0.233 0.000 2.928 310 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 310 T C -0.218 174.710 174.700 0.379 0.000 1.000 310 T CA -0.523 61.760 62.100 0.304 0.000 0.989 310 T CB 1.717 70.765 68.868 0.301 0.000 1.005 310 T HN 0.692 nan 8.240 nan 0.000 0.442 311 G N 2.607 111.629 108.800 0.369 0.000 2.511 311 G HA2 0.861 4.821 3.960 -0.000 0.000 0.318 311 G HA3 0.861 4.821 3.960 -0.000 0.000 0.318 311 G C -1.198 173.954 174.900 0.420 0.000 1.210 311 G CA -1.245 43.998 45.100 0.240 0.000 0.969 311 G HN 1.046 nan 8.290 nan 0.000 0.484 312 F N -1.500 118.539 119.950 0.149 0.000 2.672 312 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 312 F C 0.132 176.019 175.800 0.145 0.000 1.113 312 F CA -0.517 57.632 58.000 0.248 0.000 0.996 312 F CB 1.342 40.456 39.000 0.189 0.000 1.286 312 F HN 1.142 nan 8.300 nan 0.000 0.441 313 G N 0.346 109.376 108.800 0.384 0.000 2.393 313 G HA2 0.501 4.461 3.960 -0.000 0.000 0.264 313 G HA3 0.501 4.461 3.960 -0.000 0.000 0.264 313 G C -0.388 174.638 174.900 0.208 0.000 1.221 313 G CA -0.153 45.080 45.100 0.222 0.000 0.912 313 G HN 1.237 nan 8.290 nan 0.000 0.483 314 G N -1.074 107.809 108.800 0.138 0.000 2.670 314 G HA2 0.507 4.467 3.960 -0.000 0.000 0.233 314 G HA3 0.507 4.467 3.960 -0.000 0.000 0.233 314 G C 1.123 176.090 174.900 0.111 0.000 1.251 314 G CA 1.831 47.006 45.100 0.124 0.000 0.849 314 G HN 2.238 nan 8.290 nan 0.000 0.588 315 G N -0.027 108.852 108.800 0.131 0.000 3.145 315 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.195 315 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.195 315 G C -0.049 174.957 174.900 0.177 0.000 2.278 315 G CA -0.139 45.041 45.100 0.133 0.000 1.441 315 G HN 0.783 nan 8.290 nan 0.000 0.452 316 L N 2.872 124.175 121.223 0.133 0.000 2.436 316 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 316 L C 1.098 178.140 176.870 0.287 0.000 1.168 316 L CA 0.641 55.532 54.840 0.085 0.000 0.815 316 L CB 1.085 42.973 42.059 -0.285 0.000 1.109 316 L HN 0.819 nan 8.230 nan 0.000 0.462 317 T N -1.118 113.665 114.554 0.381 0.000 2.906 317 T HA 0.809 5.159 4.350 -0.000 0.000 0.295 317 T C -1.055 174.120 174.700 0.791 0.000 1.061 317 T CA -0.770 61.564 62.100 0.390 0.000 1.000 317 T CB 1.616 70.460 68.868 -0.039 0.000 1.103 317 T HN 0.664 nan 8.240 nan 0.000 0.486 318 W N -0.330 121.155 121.300 0.309 0.000 3.146 318 W HA 0.768 5.428 4.660 -0.000 0.000 0.319 318 W C -0.875 175.852 176.519 0.347 0.000 1.258 318 W CA -1.137 56.416 57.345 0.347 0.000 1.189 318 W CB 0.892 30.585 29.460 0.389 0.000 1.412 318 W HN 1.101 nan 8.180 nan 0.000 0.567 319 G N 0.716 109.805 108.800 0.481 0.000 2.616 319 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 319 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 319 G C -1.956 173.130 174.900 0.311 0.000 1.489 319 G CA -0.952 44.346 45.100 0.331 0.000 0.836 319 G HN 0.600 nan 8.290 nan 0.000 0.527 320 S N -0.470 115.369 115.700 0.231 0.000 2.542 320 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 320 S C -0.550 174.140 174.600 0.150 0.000 1.089 320 S CA -0.586 57.731 58.200 0.195 0.000 0.961 320 S CB 1.549 64.852 63.200 0.171 0.000 1.062 320 S HN 0.552 nan 8.310 nan 0.000 0.483 321 L N 2.559 123.863 121.223 0.135 0.000 2.346 321 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 321 L C -1.185 175.721 176.870 0.061 0.000 1.006 321 L CA -0.925 53.980 54.840 0.108 0.000 0.817 321 L CB 1.547 43.678 42.059 0.120 0.000 1.272 321 L HN 0.402 nan 8.230 nan 0.000 0.421 322 L N 5.666 126.915 121.223 0.044 0.000 2.276 322 L HA 0.612 4.952 4.340 -0.000 0.000 0.286 322 L C -1.004 175.846 176.870 -0.034 0.000 1.024 322 L CA -0.453 54.391 54.840 0.008 0.000 0.826 322 L CB 1.077 43.145 42.059 0.014 0.000 1.211 322 L HN 0.379 nan 8.230 nan 0.000 0.422 323 L N 2.312 123.484 121.223 -0.085 0.000 2.370 323 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 323 L C 0.073 176.888 176.870 -0.092 0.000 1.002 323 L CA -0.754 53.991 54.840 -0.159 0.000 0.818 323 L CB 1.271 43.092 42.059 -0.396 0.000 1.325 323 L HN 0.450 nan 8.230 nan 0.000 0.418 324 T N 2.188 116.696 114.554 -0.077 0.000 2.744 324 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 324 T C 0.105 174.819 174.700 0.024 0.000 0.957 324 T CA -0.173 61.898 62.100 -0.049 0.000 1.002 324 T CB 0.021 68.828 68.868 -0.102 0.000 0.919 324 T HN 0.540 nan 8.240 nan 0.000 0.468 325 L N 0.000 121.241 121.223 0.029 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.871 54.840 0.052 0.000 0.813 325 L CB 0.000 42.060 42.059 0.001 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502