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 1ewh_1_B DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.803 175.900 -0.161 0.000 1.272 1 Y CA 0.000 57.911 58.100 -0.315 0.000 1.940 1 Y CB 0.000 38.074 38.460 -0.643 0.000 1.050 2 P HA -0.173 nan 4.420 nan 0.000 0.216 2 P C 1.702 179.034 177.300 0.053 0.000 1.150 2 P CA 1.621 64.761 63.100 0.067 0.000 0.837 2 P CB 0.418 32.152 31.700 0.056 0.000 0.786 3 V N -1.471 118.447 119.914 0.007 0.000 2.594 3 V HA -0.217 3.903 4.120 -0.001 0.000 0.253 3 V C 1.824 178.037 176.094 0.198 0.000 1.069 3 V CA 1.633 63.942 62.300 0.014 0.000 1.082 3 V CB -1.165 30.630 31.823 -0.047 0.000 0.680 3 V HN -0.065 nan 8.190 nan 0.000 0.469 4 F N 0.910 120.953 119.950 0.156 0.000 2.186 4 F HA -0.000 4.526 4.527 -0.001 0.000 0.299 4 F C 2.457 178.362 175.800 0.174 0.000 1.090 4 F CA 0.901 58.994 58.000 0.155 0.000 1.307 4 F CB -1.552 37.549 39.000 0.169 0.000 1.019 4 F HN 0.268 nan 8.300 nan 0.000 0.489 5 A N -0.246 122.799 122.820 0.375 0.000 1.873 5 A HA -0.208 4.112 4.320 -0.001 0.000 0.215 5 A C 2.167 179.947 177.584 0.326 0.000 1.186 5 A CA 1.455 53.741 52.037 0.415 0.000 0.616 5 A CB -0.834 18.353 19.000 0.311 0.000 0.823 5 A HN 0.405 nan 8.150 nan 0.000 0.442 6 Q N -0.710 119.058 119.800 -0.053 0.000 2.124 6 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 6 Q C 2.202 178.149 176.000 -0.089 0.000 0.977 6 Q CA 1.762 57.313 55.803 -0.420 0.000 0.850 6 Q CB -0.173 28.254 28.738 -0.519 0.000 0.901 6 Q HN 0.759 nan 8.270 nan 0.000 0.429 7 Q N -0.419 119.394 119.800 0.023 0.000 2.311 7 Q HA 0.006 4.346 4.340 -0.001 0.000 0.203 7 Q C 1.086 177.086 176.000 0.001 0.000 0.954 7 Q CA 0.577 56.397 55.803 0.028 0.000 0.885 7 Q CB 0.405 29.186 28.738 0.071 0.000 0.963 7 Q HN 0.369 nan 8.270 nan 0.000 0.471 8 N N -1.160 117.545 118.700 0.008 0.000 2.227 8 N HA 0.061 4.801 4.740 -0.001 0.000 0.196 8 N C -0.905 174.314 175.510 -0.484 0.000 1.142 8 N CA 0.315 53.217 53.050 -0.248 0.000 0.887 8 N CB 0.952 39.219 38.487 -0.366 0.000 1.022 8 N HN 0.100 nan 8.380 nan 0.000 0.500 9 Y N -0.129 120.240 120.300 0.116 0.000 2.329 9 Y HA 0.473 5.023 4.550 -0.001 0.000 0.328 9 Y C 0.845 176.875 175.900 0.216 0.000 0.992 9 Y CA -0.883 57.298 58.100 0.135 0.000 1.151 9 Y CB 1.586 40.126 38.460 0.132 0.000 1.150 9 Y HN -0.140 nan 8.280 nan 0.000 0.450 10 A N 2.262 125.233 122.820 0.252 0.000 1.902 10 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 10 A C 0.871 178.583 177.584 0.214 0.000 1.181 10 A CA 1.448 53.623 52.037 0.231 0.000 0.623 10 A CB -0.144 18.931 19.000 0.124 0.000 0.818 10 A HN 0.621 nan 8.150 nan 0.000 0.443 11 N N -0.640 118.134 118.700 0.123 0.000 2.417 11 N HA 0.280 5.020 4.740 -0.001 0.000 0.274 11 N C -2.285 173.171 175.510 -0.091 0.000 0.987 11 N CA -1.905 51.121 53.050 -0.041 0.000 0.912 11 N CB 2.019 40.489 38.487 -0.028 0.000 1.177 11 N HN 0.007 nan 8.380 nan 0.000 0.490 12 P HA -0.014 nan 4.420 nan 0.000 0.229 12 P C -0.028 177.155 177.300 -0.195 0.000 1.160 12 P CA 0.558 63.501 63.100 -0.261 0.000 0.777 12 P CB 0.847 32.278 31.700 -0.448 0.000 0.814 13 R N 0.788 121.177 120.500 -0.184 0.000 2.343 13 R HA 0.262 4.602 4.340 -0.001 0.000 0.320 13 R C -0.120 176.092 176.300 -0.147 0.000 0.956 13 R CA -0.498 55.495 56.100 -0.178 0.000 0.836 13 R CB 1.147 31.298 30.300 -0.248 0.000 1.151 13 R HN -0.060 nan 8.270 nan 0.000 0.450 14 E N 1.881 122.006 120.200 -0.124 0.000 2.392 14 E HA 0.092 4.442 4.350 -0.001 0.000 0.256 14 E C 0.831 177.373 176.600 -0.097 0.000 1.145 14 E CA 0.245 56.594 56.400 -0.085 0.000 0.929 14 E CB 0.963 30.625 29.700 -0.064 0.000 0.998 14 E HN 0.782 nan 8.360 nan 0.000 0.442 15 A N 2.508 125.289 122.820 -0.065 0.000 1.948 15 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 15 A C 1.546 179.088 177.584 -0.069 0.000 1.177 15 A CA 2.130 54.129 52.037 -0.063 0.000 0.636 15 A CB -0.739 18.241 19.000 -0.034 0.000 0.815 15 A HN 0.707 nan 8.150 nan 0.000 0.449 16 N N -1.173 117.493 118.700 -0.057 0.000 2.521 16 N HA 0.252 4.992 4.740 -0.001 0.000 0.188 16 N C 0.999 176.470 175.510 -0.064 0.000 1.146 16 N CA 1.316 54.337 53.050 -0.048 0.000 0.893 16 N CB -0.358 38.111 38.487 -0.029 0.000 0.975 16 N HN 0.847 nan 8.380 nan 0.000 0.451 17 G N -0.352 108.381 108.800 -0.113 0.000 2.175 17 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.244 17 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.244 17 G C 0.027 174.869 174.900 -0.097 0.000 0.982 17 G CA 0.039 45.051 45.100 -0.147 0.000 0.641 17 G HN 0.664 nan 8.290 nan 0.000 0.527 18 R N 0.573 121.033 120.500 -0.066 0.000 2.298 18 R HA 0.614 4.954 4.340 -0.001 0.000 0.310 18 R C 0.291 176.563 176.300 -0.047 0.000 1.068 18 R CA -0.499 55.585 56.100 -0.027 0.000 0.957 18 R CB 0.152 30.440 30.300 -0.021 0.000 1.003 18 R HN 0.266 nan 8.270 nan 0.000 0.454 19 I N 5.534 126.117 120.570 0.021 0.000 2.396 19 I HA 0.005 4.175 4.170 -0.001 0.000 0.292 19 I C 1.749 177.765 176.117 -0.168 0.000 0.999 19 I CA -0.494 60.788 61.300 -0.029 0.000 1.310 19 I CB 1.958 40.031 38.000 0.122 0.000 1.404 19 I HN 0.652 nan 8.210 nan 0.000 0.496 20 V N 2.387 122.116 119.914 -0.308 0.000 2.660 20 V HA -0.261 3.859 4.120 -0.001 0.000 0.257 20 V C 1.978 177.768 176.094 -0.506 0.000 1.088 20 V CA 1.442 63.423 62.300 -0.531 0.000 1.106 20 V CB -1.406 29.830 31.823 -0.978 0.000 0.686 20 V HN 0.988 nan 8.190 nan 0.000 0.481 21 C N 1.351 120.307 119.300 -0.574 0.000 2.413 21 C HA 0.011 4.471 4.460 -0.001 0.000 0.277 21 C C 3.244 177.879 174.990 -0.590 0.000 1.265 21 C CA 0.933 59.542 59.018 -0.681 0.000 1.752 21 C CB -1.867 25.020 27.740 -1.420 0.000 1.998 21 C HN 0.736 nan 8.230 nan 0.000 0.489 22 A N 1.367 123.830 122.820 -0.595 0.000 2.186 22 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 22 A C 1.796 179.317 177.584 -0.104 0.000 1.159 22 A CA 1.495 53.441 52.037 -0.153 0.000 0.680 22 A CB -0.516 18.532 19.000 0.081 0.000 0.787 22 A HN 0.712 nan 8.150 nan 0.000 0.467 23 N N -1.005 117.599 118.700 -0.161 0.000 2.457 23 N HA -0.052 4.688 4.740 -0.001 0.000 0.180 23 N C 1.008 176.460 175.510 -0.096 0.000 1.050 23 N CA 1.380 54.372 53.050 -0.097 0.000 0.906 23 N CB -0.152 38.291 38.487 -0.073 0.000 0.968 23 N HN 0.578 nan 8.380 nan 0.000 0.445 24 C N -1.489 117.722 119.300 -0.148 0.000 3.637 24 C HA 0.216 4.675 4.460 -0.001 0.000 0.439 24 C C 0.399 175.164 174.990 -0.375 0.000 1.443 24 C CA -0.473 58.396 59.018 -0.247 0.000 2.037 24 C CB -0.045 27.522 27.740 -0.288 0.000 2.957 24 C HN 0.326 nan 8.230 nan 0.000 0.669 25 H N 2.156 121.144 119.070 -0.138 0.000 2.741 25 H HA 0.299 4.854 4.556 -0.001 0.000 0.261 25 H C 0.838 176.155 175.328 -0.019 0.000 1.365 25 H CA 0.069 56.066 56.048 -0.085 0.000 1.266 25 H CB 0.377 30.083 29.762 -0.093 0.000 1.485 25 H HN 0.413 nan 8.280 nan 0.000 0.529 26 L N 0.697 121.933 121.223 0.022 0.000 2.549 26 L HA 0.070 4.410 4.340 -0.001 0.000 0.229 26 L C 1.284 178.186 176.870 0.055 0.000 1.158 26 L CA 0.280 55.136 54.840 0.027 0.000 0.842 26 L CB -0.111 41.937 42.059 -0.018 0.000 0.952 26 L HN 0.324 nan 8.230 nan 0.000 0.452 27 A N 0.147 123.014 122.820 0.079 0.000 2.305 27 A HA 0.454 4.773 4.320 -0.001 0.000 0.322 27 A C -0.290 177.347 177.584 0.088 0.000 1.187 27 A CA -0.360 51.718 52.037 0.067 0.000 0.825 27 A CB 1.121 20.154 19.000 0.055 0.000 1.164 27 A HN 0.075 nan 8.150 nan 0.000 0.498 28 Q N 1.417 121.249 119.800 0.054 0.000 2.230 28 Q HA 0.486 4.826 4.340 -0.001 0.000 0.253 28 Q C -1.258 174.744 176.000 0.002 0.000 0.919 28 Q CA 0.004 55.822 55.803 0.024 0.000 0.908 28 Q CB 1.184 29.926 28.738 0.007 0.000 1.245 28 Q HN 0.704 nan 8.270 nan 0.000 0.437 29 K N 1.512 121.891 120.400 -0.035 0.000 2.588 29 K HA 0.502 4.822 4.320 -0.001 0.000 0.250 29 K C -1.204 175.364 176.600 -0.054 0.000 0.972 29 K CA -0.414 55.861 56.287 -0.019 0.000 0.821 29 K CB 1.522 34.027 32.500 0.008 0.000 1.249 29 K HN 0.780 nan 8.250 nan 0.000 0.442 30 A N 2.223 125.026 122.820 -0.029 0.000 2.586 30 A HA 0.299 4.619 4.320 -0.001 0.000 0.231 30 A C 0.112 177.693 177.584 -0.005 0.000 1.055 30 A CA 0.197 52.218 52.037 -0.027 0.000 0.756 30 A CB -0.050 18.949 19.000 -0.002 0.000 0.988 30 A HN 0.579 nan 8.150 nan 0.000 0.509 31 V N -1.435 118.486 119.914 0.011 0.000 3.167 31 V HA 0.928 5.047 4.120 -0.001 0.000 0.310 31 V C -0.644 175.520 176.094 0.117 0.000 1.207 31 V CA -0.942 61.418 62.300 0.100 0.000 1.059 31 V CB 2.031 33.955 31.823 0.169 0.000 1.079 31 V HN 0.889 nan 8.190 nan 0.000 0.446 32 E N 0.537 120.818 120.200 0.133 0.000 2.366 32 E HA 0.677 5.027 4.350 -0.001 0.000 0.278 32 E C -1.674 174.867 176.600 -0.099 0.000 0.923 32 E CA -0.373 56.049 56.400 0.036 0.000 0.761 32 E CB 3.247 32.954 29.700 0.011 0.000 1.231 32 E HN 0.912 nan 8.360 nan 0.000 0.443 33 I N 0.663 121.150 120.570 -0.138 0.000 2.692 33 I HA 0.349 4.518 4.170 -0.001 0.000 0.293 33 I C -1.645 174.389 176.117 -0.138 0.000 1.200 33 I CA -0.399 60.739 61.300 -0.270 0.000 1.036 33 I CB 2.169 39.907 38.000 -0.435 0.000 1.258 33 I HN 0.542 nan 8.210 nan 0.000 0.421 34 E N 7.027 127.155 120.200 -0.121 0.000 2.292 34 E HA 0.697 5.046 4.350 -0.001 0.000 0.272 34 E C -1.896 174.687 176.600 -0.028 0.000 0.881 34 E CA -0.692 55.671 56.400 -0.062 0.000 0.754 34 E CB 2.325 32.001 29.700 -0.040 0.000 1.201 34 E HN 0.551 nan 8.360 nan 0.000 0.425 35 V N 0.594 120.506 119.914 -0.004 0.000 3.130 35 V HA 0.716 4.836 4.120 -0.001 0.000 0.310 35 V C -2.710 173.378 176.094 -0.010 0.000 1.158 35 V CA -2.327 60.009 62.300 0.060 0.000 1.029 35 V CB 1.107 33.002 31.823 0.118 0.000 1.057 35 V HN 0.628 nan 8.190 nan 0.000 0.436 36 P HA 0.292 nan 4.420 nan 0.000 0.269 36 P C 0.366 177.598 177.300 -0.113 0.000 1.215 36 P CA -0.102 62.952 63.100 -0.078 0.000 0.780 36 P CB 0.412 32.050 31.700 -0.104 0.000 0.898 37 Q N 0.312 120.064 119.800 -0.081 0.000 2.364 37 Q HA 0.062 4.401 4.340 -0.001 0.000 0.209 37 Q C 0.310 176.255 176.000 -0.091 0.000 0.977 37 Q CA 0.864 56.621 55.803 -0.077 0.000 0.885 37 Q CB 0.026 28.732 28.738 -0.054 0.000 0.941 37 Q HN 0.559 nan 8.270 nan 0.000 0.464 38 A N -0.506 122.248 122.820 -0.111 0.000 2.604 38 A HA 0.660 4.979 4.320 -0.001 0.000 0.295 38 A C -1.715 175.782 177.584 -0.145 0.000 1.067 38 A CA -0.581 51.394 52.037 -0.103 0.000 0.683 38 A CB 1.997 20.966 19.000 -0.052 0.000 1.281 38 A HN -0.017 nan 8.150 nan 0.000 0.407 39 V N 1.683 121.522 119.914 -0.126 0.000 3.147 39 V HA 0.668 4.787 4.120 -0.001 0.000 0.306 39 V C -1.115 174.967 176.094 -0.020 0.000 1.209 39 V CA -0.707 61.515 62.300 -0.130 0.000 1.023 39 V CB 2.042 33.668 31.823 -0.328 0.000 1.059 39 V HN 0.976 nan 8.190 nan 0.000 0.435 40 L N 4.407 125.633 121.223 0.005 0.000 2.439 40 L HA 0.515 4.854 4.340 -0.001 0.000 0.259 40 L C -2.148 174.749 176.870 0.045 0.000 1.129 40 L CA -1.725 53.137 54.840 0.037 0.000 0.803 40 L CB 1.250 43.326 42.059 0.029 0.000 1.161 40 L HN 0.508 nan 8.230 nan 0.000 0.462 41 P HA -0.029 nan 4.420 nan 0.000 0.271 41 P C -0.514 176.789 177.300 0.004 0.000 1.233 41 P CA -0.047 63.072 63.100 0.031 0.000 0.789 41 P CB 0.276 32.027 31.700 0.085 0.000 0.951 42 D N -1.036 119.342 120.400 -0.038 0.000 2.733 42 D HA -0.183 4.456 4.640 -0.001 0.000 0.228 42 D C -0.914 175.387 176.300 0.001 0.000 1.182 42 D CA 1.187 55.169 54.000 -0.031 0.000 0.620 42 D CB -1.227 39.562 40.800 -0.019 0.000 1.027 42 D HN 0.171 nan 8.370 nan 0.000 0.415 43 T N -0.358 114.213 114.554 0.028 0.000 2.863 43 T HA 0.535 4.884 4.350 -0.001 0.000 0.285 43 T C -0.217 174.570 174.700 0.145 0.000 1.009 43 T CA -0.700 61.445 62.100 0.075 0.000 0.989 43 T CB 2.022 70.939 68.868 0.082 0.000 1.004 43 T HN -0.084 nan 8.240 nan 0.000 0.455 44 V N 5.288 125.270 119.914 0.115 0.000 2.364 44 V HA 0.562 4.682 4.120 -0.001 0.000 0.272 44 V C -0.413 175.788 176.094 0.179 0.000 1.036 44 V CA -0.505 61.850 62.300 0.092 0.000 0.880 44 V CB -0.353 31.477 31.823 0.012 0.000 0.991 44 V HN 0.785 nan 8.190 nan 0.000 0.460 45 F N 2.502 122.460 119.950 0.014 0.000 2.618 45 F HA 0.837 5.364 4.527 -0.000 0.000 0.332 45 F C -0.181 175.619 175.800 0.000 0.000 1.061 45 F CA -1.465 56.544 58.000 0.015 0.000 0.974 45 F CB 1.311 40.332 39.000 0.035 0.000 1.310 45 F HN 0.393 nan 8.300 nan 0.000 0.491 46 E N 0.851 121.141 120.200 0.150 0.000 2.191 46 E HA 0.639 4.988 4.350 -0.001 0.000 0.278 46 E C -1.165 175.469 176.600 0.056 0.000 0.972 46 E CA -1.273 55.125 56.400 -0.004 0.000 0.804 46 E CB 1.908 31.622 29.700 0.023 0.000 1.110 46 E HN 0.835 nan 8.360 nan 0.000 0.394 47 A N 2.770 125.537 122.820 -0.089 0.000 2.258 47 A HA 0.437 4.757 4.320 -0.001 0.000 0.316 47 A C -0.545 176.975 177.584 -0.107 0.000 1.279 47 A CA -0.645 51.345 52.037 -0.078 0.000 0.876 47 A CB 0.624 19.524 19.000 -0.167 0.000 1.170 47 A HN 0.395 nan 8.150 nan 0.000 0.520 48 V N 5.191 125.054 119.914 -0.085 0.000 2.370 48 V HA 0.409 4.528 4.120 -0.001 0.000 0.279 48 V C 0.152 176.155 176.094 -0.152 0.000 1.029 48 V CA -0.257 61.995 62.300 -0.080 0.000 0.870 48 V CB 0.833 32.634 31.823 -0.036 0.000 0.984 48 V HN 0.769 nan 8.190 nan 0.000 0.451 49 I N 1.521 121.999 120.570 -0.154 0.000 2.530 49 I HA 0.864 5.033 4.170 -0.001 0.000 0.297 49 I C -0.705 175.383 176.117 -0.049 0.000 1.011 49 I CA -0.784 60.371 61.300 -0.242 0.000 1.107 49 I CB 2.285 40.045 38.000 -0.400 0.000 1.285 49 I HN 0.391 nan 8.210 nan 0.000 0.436 50 E N 4.837 125.030 120.200 -0.012 0.000 2.210 50 E HA 0.611 4.960 4.350 -0.001 0.000 0.266 50 E C -1.328 175.364 176.600 0.153 0.000 0.883 50 E CA -0.384 56.060 56.400 0.074 0.000 0.761 50 E CB 2.254 31.981 29.700 0.045 0.000 1.156 50 E HN 0.603 nan 8.360 nan 0.000 0.412 51 L N 5.135 126.467 121.223 0.181 0.000 2.594 51 L HA 0.330 4.670 4.340 -0.001 0.000 0.245 51 L C -2.301 174.712 176.870 0.238 0.000 1.460 51 L CA -1.441 53.519 54.840 0.200 0.000 0.865 51 L CB 0.699 42.884 42.059 0.210 0.000 1.131 51 L HN 0.353 nan 8.230 nan 0.000 0.506 52 P HA 0.175 nan 4.420 nan 0.000 0.269 52 P C -1.163 176.309 177.300 0.287 0.000 1.215 52 P CA 0.177 63.380 63.100 0.172 0.000 0.780 52 P CB 0.971 32.722 31.700 0.086 0.000 0.898 53 Y N -2.125 118.193 120.300 0.029 0.000 2.717 53 Y HA 0.287 4.836 4.550 -0.001 0.000 0.345 53 Y C -1.474 174.440 175.900 0.023 0.000 1.187 53 Y CA -1.361 56.755 58.100 0.027 0.000 1.128 53 Y CB -0.083 38.397 38.460 0.033 0.000 1.360 53 Y HN 0.173 nan 8.280 nan 0.000 0.467 54 D N 2.842 123.264 120.400 0.037 0.000 2.348 54 D HA 0.141 4.781 4.640 -0.001 0.000 0.259 54 D C 0.387 176.620 176.300 -0.112 0.000 1.296 54 D CA 0.209 54.172 54.000 -0.061 0.000 0.931 54 D CB 0.996 41.818 40.800 0.036 0.000 1.067 54 D HN 0.718 nan 8.370 nan 0.000 0.503 55 K N 2.250 122.440 120.400 -0.349 0.000 2.362 55 K HA -0.124 4.195 4.320 -0.001 0.000 0.200 55 K C 1.548 178.130 176.600 -0.030 0.000 1.046 55 K CA 0.736 56.870 56.287 -0.255 0.000 0.952 55 K CB 0.303 32.615 32.500 -0.315 0.000 0.753 55 K HN 0.538 nan 8.250 nan 0.000 0.466 56 Q N 0.452 120.238 119.800 -0.022 0.000 2.378 56 Q HA 0.007 4.347 4.340 -0.001 0.000 0.205 56 Q C 0.132 176.158 176.000 0.044 0.000 0.954 56 Q CA 0.344 56.153 55.803 0.010 0.000 0.901 56 Q CB 0.374 29.112 28.738 -0.000 0.000 0.981 56 Q HN 0.030 nan 8.270 nan 0.000 0.483 57 V N 2.464 122.421 119.914 0.072 0.000 2.461 57 V HA 0.089 4.208 4.120 -0.001 0.000 0.275 57 V C 0.125 176.285 176.094 0.110 0.000 1.047 57 V CA -0.162 62.191 62.300 0.088 0.000 0.955 57 V CB 1.018 32.900 31.823 0.098 0.000 0.988 57 V HN 0.109 nan 8.190 nan 0.000 0.471 58 K N 4.367 124.816 120.400 0.082 0.000 2.118 58 K HA 0.434 4.753 4.320 -0.001 0.000 0.264 58 K C 0.047 176.689 176.600 0.071 0.000 1.000 58 K CA -0.471 55.862 56.287 0.078 0.000 0.929 58 K CB 1.103 33.639 32.500 0.060 0.000 1.021 58 K HN 0.851 nan 8.250 nan 0.000 0.463 59 Q N -0.001 119.837 119.800 0.064 0.000 2.333 59 Q HA 0.427 4.767 4.340 -0.001 0.000 0.266 59 Q C -0.880 175.150 176.000 0.051 0.000 1.053 59 Q CA -0.985 54.849 55.803 0.052 0.000 0.890 59 Q CB 1.258 30.018 28.738 0.038 0.000 1.337 59 Q HN 0.229 nan 8.270 nan 0.000 0.474 60 V N 2.470 122.414 119.914 0.050 0.000 2.488 60 V HA 0.196 4.316 4.120 -0.001 0.000 0.277 60 V C 0.210 176.337 176.094 0.055 0.000 1.046 60 V CA -0.271 62.061 62.300 0.054 0.000 0.986 60 V CB 0.555 32.413 31.823 0.059 0.000 0.989 60 V HN 0.596 nan 8.190 nan 0.000 0.475 61 L N 3.978 125.235 121.223 0.057 0.000 2.431 61 L HA 0.472 4.812 4.340 -0.001 0.000 0.260 61 L C 1.721 178.634 176.870 0.072 0.000 1.098 61 L CA -0.319 54.559 54.840 0.063 0.000 0.800 61 L CB 0.730 42.824 42.059 0.058 0.000 1.210 61 L HN 0.689 nan 8.230 nan 0.000 0.465 62 A N 1.207 124.080 122.820 0.088 0.000 1.972 62 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 62 A C 1.640 179.270 177.584 0.077 0.000 1.169 62 A CA 1.867 53.966 52.037 0.105 0.000 0.635 62 A CB -0.834 18.247 19.000 0.134 0.000 0.810 62 A HN 0.938 nan 8.150 nan 0.000 0.446 63 N N -1.028 117.708 118.700 0.060 0.000 2.521 63 N HA 0.220 4.960 4.740 -0.001 0.000 0.188 63 N C 1.033 176.560 175.510 0.028 0.000 1.146 63 N CA 1.365 54.439 53.050 0.039 0.000 0.893 63 N CB -0.394 38.113 38.487 0.033 0.000 0.975 63 N HN 0.818 nan 8.380 nan 0.000 0.451 64 G N -0.961 107.861 108.800 0.036 0.000 2.194 64 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.236 64 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.236 64 G C 0.006 174.924 174.900 0.030 0.000 0.987 64 G CA 0.298 45.414 45.100 0.027 0.000 0.635 64 G HN 0.507 nan 8.290 nan 0.000 0.520 65 K N -0.002 120.418 120.400 0.032 0.000 2.209 65 K HA 0.625 4.945 4.320 -0.001 0.000 0.238 65 K C 0.029 176.653 176.600 0.041 0.000 1.028 65 K CA -0.674 55.632 56.287 0.033 0.000 0.935 65 K CB 0.556 33.073 32.500 0.029 0.000 1.162 65 K HN -0.077 nan 8.250 nan 0.000 0.485 66 K N 0.635 121.059 120.400 0.040 0.000 2.159 66 K HA 0.537 4.856 4.320 -0.001 0.000 0.266 66 K C -0.074 176.554 176.600 0.046 0.000 0.975 66 K CA -0.467 55.847 56.287 0.045 0.000 0.865 66 K CB 1.672 34.198 32.500 0.043 0.000 1.087 66 K HN 0.898 nan 8.250 nan 0.000 0.446 67 G N 1.220 110.051 108.800 0.052 0.000 2.561 67 G HA2 0.193 4.152 3.960 -0.001 0.000 0.310 67 G HA3 0.193 4.152 3.960 -0.001 0.000 0.310 67 G C -1.339 173.602 174.900 0.068 0.000 1.292 67 G CA -0.648 44.485 45.100 0.056 0.000 0.811 67 G HN 0.401 nan 8.290 nan 0.000 0.482 68 D N -0.395 120.048 120.400 0.073 0.000 2.361 68 D HA 0.432 5.071 4.640 -0.001 0.000 0.239 68 D C -0.220 176.126 176.300 0.076 0.000 1.200 68 D CA 0.321 54.377 54.000 0.093 0.000 0.915 68 D CB 1.494 42.351 40.800 0.095 0.000 1.170 68 D HN 0.050 nan 8.370 nan 0.000 0.444 69 L N 1.342 122.610 121.223 0.076 0.000 2.331 69 L HA 0.307 4.647 4.340 -0.001 0.000 0.275 69 L C 0.522 177.390 176.870 -0.002 0.000 1.022 69 L CA -0.389 54.438 54.840 -0.023 0.000 0.812 69 L CB 1.103 43.030 42.059 -0.220 0.000 1.257 69 L HN 0.240 nan 8.230 nan 0.000 0.435 70 N N -0.371 118.325 118.700 -0.007 0.000 2.518 70 N HA 0.838 5.578 4.740 -0.001 0.000 0.284 70 N C -1.227 174.280 175.510 -0.005 0.000 1.230 70 N CA -0.816 52.258 53.050 0.040 0.000 0.941 70 N CB 2.188 40.719 38.487 0.074 0.000 1.219 70 N HN 0.401 nan 8.380 nan 0.000 0.560 71 V N -3.208 116.734 119.914 0.048 0.000 3.160 71 V HA 1.035 5.154 4.120 -0.001 0.000 0.310 71 V C -0.172 175.954 176.094 0.054 0.000 1.181 71 V CA -0.732 61.591 62.300 0.038 0.000 1.047 71 V CB 1.381 33.264 31.823 0.099 0.000 1.068 71 V HN 0.801 nan 8.190 nan 0.000 0.441 72 G N 1.087 109.919 108.800 0.054 0.000 2.489 72 G HA2 0.776 4.736 3.960 -0.001 0.000 0.291 72 G HA3 0.776 4.736 3.960 -0.001 0.000 0.291 72 G C -1.452 173.499 174.900 0.085 0.000 1.487 72 G CA -0.192 44.947 45.100 0.066 0.000 0.795 72 G HN 1.965 nan 8.290 nan 0.000 0.513 73 M N -1.205 118.469 119.600 0.123 0.000 3.008 73 M HA 0.860 5.340 4.480 -0.001 0.000 0.271 73 M C -1.444 174.939 176.300 0.138 0.000 1.265 73 M CA -1.081 54.283 55.300 0.106 0.000 0.817 73 M CB 1.427 34.181 32.600 0.258 0.000 1.638 73 M HN 0.938 nan 8.290 nan 0.000 0.479 74 V N 0.524 120.492 119.914 0.090 0.000 2.709 74 V HA 0.746 4.865 4.120 -0.001 0.000 0.308 74 V C -1.213 174.996 176.094 0.192 0.000 1.062 74 V CA -0.669 61.719 62.300 0.147 0.000 0.901 74 V CB 1.687 33.566 31.823 0.094 0.000 1.003 74 V HN 0.932 nan 8.190 nan 0.000 0.425 75 L N 5.110 126.465 121.223 0.221 0.000 2.372 75 L HA 0.598 4.937 4.340 -0.001 0.000 0.273 75 L C -0.964 175.992 176.870 0.144 0.000 0.989 75 L CA -0.468 54.521 54.840 0.248 0.000 0.841 75 L CB 1.369 43.533 42.059 0.176 0.000 1.225 75 L HN 0.648 nan 8.230 nan 0.000 0.414 76 I N 6.005 126.667 120.570 0.153 0.000 2.287 76 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 76 I C -0.056 176.104 176.117 0.070 0.000 1.069 76 I CA -0.265 61.108 61.300 0.122 0.000 1.237 76 I CB 0.724 38.847 38.000 0.207 0.000 1.418 76 I HN 0.430 nan 8.210 nan 0.000 0.481 77 L N 7.698 128.931 121.223 0.018 0.000 2.399 77 L HA 0.486 4.826 4.340 -0.001 0.000 0.265 77 L C -2.168 174.643 176.870 -0.098 0.000 1.089 77 L CA -1.910 52.884 54.840 -0.076 0.000 0.802 77 L CB 0.610 42.660 42.059 -0.015 0.000 1.180 77 L HN 0.252 nan 8.230 nan 0.000 0.454 78 P HA 0.025 nan 4.420 nan 0.000 0.272 78 P C -0.630 176.624 177.300 -0.078 0.000 1.230 78 P CA -0.442 62.503 63.100 -0.258 0.000 0.788 78 P CB 0.425 31.733 31.700 -0.653 0.000 0.949 79 E N 0.552 120.705 120.200 -0.079 0.000 2.502 79 E HA 0.086 4.436 4.350 -0.001 0.000 0.261 79 E C 1.180 177.793 176.600 0.021 0.000 0.974 79 E CA 1.361 57.753 56.400 -0.013 0.000 0.936 79 E CB -0.316 29.372 29.700 -0.020 0.000 0.926 79 E HN 0.767 nan 8.360 nan 0.000 0.459 80 G N 3.616 112.436 108.800 0.034 0.000 2.268 80 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.240 80 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.240 80 G C 0.008 174.893 174.900 -0.026 0.000 1.010 80 G CA 0.039 45.129 45.100 -0.018 0.000 0.618 80 G HN 0.478 nan 8.290 nan 0.000 0.516 81 F N 1.985 121.884 119.950 -0.084 0.000 2.389 81 F HA 0.675 5.201 4.527 -0.001 0.000 0.337 81 F C 0.929 176.702 175.800 -0.044 0.000 1.112 81 F CA 0.086 58.061 58.000 -0.043 0.000 1.192 81 F CB 0.995 39.982 39.000 -0.022 0.000 1.185 81 F HN 0.203 nan 8.300 nan 0.000 0.552 82 E N 1.018 121.268 120.200 0.084 0.000 2.437 82 E HA 0.299 4.649 4.350 -0.001 0.000 0.280 82 E C -1.761 174.819 176.600 -0.032 0.000 1.044 82 E CA -1.334 55.081 56.400 0.024 0.000 0.826 82 E CB 2.393 32.095 29.700 0.004 0.000 1.358 82 E HN 0.364 nan 8.360 nan 0.000 0.459 83 L N 1.701 122.903 121.223 -0.034 0.000 2.499 83 L HA 0.281 4.621 4.340 -0.001 0.000 0.273 83 L C -0.354 176.481 176.870 -0.059 0.000 1.195 83 L CA 0.351 55.151 54.840 -0.067 0.000 0.882 83 L CB 0.389 42.443 42.059 -0.007 0.000 1.133 83 L HN 0.611 nan 8.230 nan 0.000 0.483 84 A N 7.932 130.699 122.820 -0.090 0.000 2.491 84 A HA 0.412 4.731 4.320 -0.001 0.000 0.261 84 A C -2.145 175.421 177.584 -0.030 0.000 1.101 84 A CA -1.044 50.954 52.037 -0.066 0.000 0.772 84 A CB -0.999 17.952 19.000 -0.082 0.000 1.043 84 A HN 0.705 nan 8.150 nan 0.000 0.501 85 P HA 0.095 nan 4.420 nan 0.000 0.268 85 P C -2.149 175.147 177.300 -0.007 0.000 1.208 85 P CA -1.178 61.918 63.100 -0.006 0.000 0.777 85 P CB 0.037 31.734 31.700 -0.005 0.000 0.875 86 P HA -0.175 nan 4.420 nan 0.000 0.216 86 P C 0.949 178.247 177.300 -0.004 0.000 1.150 86 P CA 1.548 64.645 63.100 -0.004 0.000 0.843 86 P CB -0.094 31.605 31.700 -0.002 0.000 0.787 87 D N -1.311 119.088 120.400 -0.002 0.000 2.351 87 D HA -0.087 4.552 4.640 -0.001 0.000 0.216 87 D C 1.626 177.925 176.300 -0.002 0.000 0.968 87 D CA 0.757 54.757 54.000 -0.001 0.000 0.899 87 D CB -0.032 40.768 40.800 0.000 0.000 0.907 87 D HN 0.163 nan 8.370 nan 0.000 0.514 88 R N -0.165 120.332 120.500 -0.005 0.000 2.365 88 R HA 0.155 4.495 4.340 -0.001 0.000 0.223 88 R C 0.138 176.434 176.300 -0.006 0.000 0.899 88 R CA 0.007 56.104 56.100 -0.006 0.000 1.059 88 R CB 0.781 31.074 30.300 -0.011 0.000 1.086 88 R HN -0.023 nan 8.270 nan 0.000 0.522 89 V N 6.008 125.917 119.914 -0.008 0.000 2.353 89 V HA 0.167 4.287 4.120 -0.001 0.000 0.264 89 V C -1.938 174.155 176.094 -0.002 0.000 1.049 89 V CA -1.723 60.572 62.300 -0.008 0.000 0.896 89 V CB 1.013 32.828 31.823 -0.012 0.000 1.025 89 V HN 0.016 nan 8.190 nan 0.000 0.475 90 P HA -0.003 nan 4.420 nan 0.000 0.264 90 P C 0.825 178.128 177.300 0.004 0.000 1.183 90 P CA 0.205 63.308 63.100 0.005 0.000 0.763 90 P CB 1.055 32.761 31.700 0.009 0.000 0.807 91 A N 3.324 126.146 122.820 0.004 0.000 1.986 91 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 91 A C 2.227 179.815 177.584 0.006 0.000 1.171 91 A CA 1.921 53.961 52.037 0.004 0.000 0.640 91 A CB -1.153 17.849 19.000 0.004 0.000 0.811 91 A HN 0.713 nan 8.150 nan 0.000 0.451 92 E N -0.116 120.089 120.200 0.008 0.000 2.058 92 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 92 E C 1.810 178.418 176.600 0.012 0.000 0.997 92 E CA 1.677 58.083 56.400 0.010 0.000 0.801 92 E CB -0.221 29.485 29.700 0.011 0.000 0.746 92 E HN 0.707 nan 8.360 nan 0.000 0.450 93 I N 0.380 120.957 120.570 0.011 0.000 2.617 93 I HA -0.161 4.009 4.170 -0.001 0.000 0.256 93 I C 2.434 178.559 176.117 0.014 0.000 1.167 93 I CA 0.542 61.850 61.300 0.013 0.000 1.469 93 I CB -0.114 37.891 38.000 0.008 0.000 1.098 93 I HN 0.022 nan 8.210 nan 0.000 0.436 94 K N 1.236 121.641 120.400 0.008 0.000 2.057 94 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 94 K C 1.972 178.577 176.600 0.009 0.000 1.049 94 K CA 1.928 58.217 56.287 0.003 0.000 0.931 94 K CB -0.158 32.339 32.500 -0.005 0.000 0.714 94 K HN 0.507 nan 8.250 nan 0.000 0.440 95 E N 0.986 121.193 120.200 0.012 0.000 2.208 95 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 95 E C 1.887 178.505 176.600 0.030 0.000 0.988 95 E CA 1.002 57.413 56.400 0.018 0.000 0.828 95 E CB 0.028 29.736 29.700 0.014 0.000 0.763 95 E HN 0.131 nan 8.360 nan 0.000 0.478 96 K N 0.816 121.235 120.400 0.031 0.000 2.103 96 K HA -0.058 4.262 4.320 -0.001 0.000 0.204 96 K C 2.008 178.648 176.600 0.068 0.000 1.052 96 K CA 1.022 57.335 56.287 0.042 0.000 0.945 96 K CB 0.171 32.691 32.500 0.033 0.000 0.722 96 K HN 0.042 nan 8.250 nan 0.000 0.443 97 V N 0.365 120.317 119.914 0.064 0.000 2.379 97 V HA -0.016 4.104 4.120 -0.001 0.000 0.245 97 V C 1.238 177.379 176.094 0.078 0.000 1.044 97 V CA 1.282 63.637 62.300 0.092 0.000 1.036 97 V CB -0.712 31.163 31.823 0.088 0.000 0.664 97 V HN 0.757 nan 8.190 nan 0.000 0.453 98 G N 0.351 109.181 108.800 0.050 0.000 2.642 98 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.231 98 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.231 98 G C 0.005 174.887 174.900 -0.031 0.000 1.338 98 G CA 0.185 45.324 45.100 0.065 0.000 0.883 98 G HN 0.552 nan 8.290 nan 0.000 0.570 99 N N 0.402 119.112 118.700 0.016 0.000 3.115 99 N HA 0.341 5.081 4.740 -0.001 0.000 0.305 99 N C 0.162 175.526 175.510 -0.243 0.000 1.305 99 N CA 0.151 53.154 53.050 -0.077 0.000 1.154 99 N CB -0.636 37.900 38.487 0.083 0.000 1.454 99 N HN 0.553 nan 8.380 nan 0.000 0.551 100 L N 1.046 121.996 121.223 -0.455 0.000 2.334 100 L HA 0.354 4.694 4.340 -0.001 0.000 0.276 100 L C -0.735 175.645 176.870 -0.816 0.000 1.014 100 L CA -1.055 53.408 54.840 -0.627 0.000 0.815 100 L CB 1.209 42.811 42.059 -0.763 0.000 1.268 100 L HN 0.201 nan 8.230 nan 0.000 0.428 101 Y N 1.800 121.833 120.300 -0.444 0.000 2.902 101 Y HA 0.316 4.866 4.550 -0.001 0.000 0.353 101 Y C -0.354 175.390 175.900 -0.260 0.000 1.116 101 Y CA -0.783 57.145 58.100 -0.286 0.000 1.222 101 Y CB -0.270 38.092 38.460 -0.165 0.000 1.302 101 Y HN 0.316 nan 8.280 nan 0.000 0.590 102 Y N 1.540 121.846 120.300 0.009 0.000 2.712 102 Y HA 0.061 4.611 4.550 -0.000 0.000 0.333 102 Y C 0.654 176.585 175.900 0.051 0.000 1.225 102 Y CA 0.412 58.527 58.100 0.024 0.000 1.499 102 Y CB 0.482 38.939 38.460 -0.006 0.000 1.288 102 Y HN 0.371 nan 8.280 nan 0.000 0.575 103 Q N 5.031 124.961 119.800 0.217 0.000 2.389 103 Q HA 0.356 4.696 4.340 -0.001 0.000 0.277 103 Q C -2.703 173.383 176.000 0.143 0.000 1.082 103 Q CA -2.495 53.393 55.803 0.142 0.000 0.810 103 Q CB 2.637 31.428 28.738 0.088 0.000 1.374 103 Q HN 0.344 nan 8.270 nan 0.000 0.422 104 P HA -0.062 nan 4.420 nan 0.000 0.275 104 P C -0.182 177.213 177.300 0.159 0.000 1.227 104 P CA 0.007 63.188 63.100 0.136 0.000 0.781 104 P CB 0.774 32.536 31.700 0.104 0.000 0.906 105 Y N 2.923 123.263 120.300 0.067 0.000 2.139 105 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 105 Y C 1.244 177.179 175.900 0.059 0.000 1.179 105 Y CA 2.433 60.573 58.100 0.067 0.000 1.161 105 Y CB 0.107 38.608 38.460 0.068 0.000 0.970 105 Y HN 0.576 nan 8.280 nan 0.000 0.511 106 S N -3.351 112.465 115.700 0.193 0.000 2.596 106 S HA 0.384 4.854 4.470 -0.001 0.000 0.270 106 S C -2.351 172.304 174.600 0.091 0.000 1.155 106 S CA -1.044 57.218 58.200 0.102 0.000 0.827 106 S CB 1.792 65.079 63.200 0.145 0.000 1.130 106 S HN -0.198 nan 8.310 nan 0.000 0.467 107 P HA 0.004 nan 4.420 nan 0.000 0.219 107 P C 0.342 177.676 177.300 0.056 0.000 1.146 107 P CA 1.224 64.354 63.100 0.051 0.000 0.808 107 P CB -0.000 31.721 31.700 0.035 0.000 0.779 108 E N -1.421 118.818 120.200 0.065 0.000 2.479 108 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 108 E C 0.378 177.021 176.600 0.071 0.000 1.049 108 E CA 0.322 56.758 56.400 0.060 0.000 0.870 108 E CB -0.182 29.551 29.700 0.054 0.000 0.944 108 E HN 0.348 nan 8.360 nan 0.000 0.492 109 Q N 0.265 120.123 119.800 0.097 0.000 2.831 109 Q HA 0.250 4.590 4.340 -0.001 0.000 0.366 109 Q C 0.200 176.263 176.000 0.105 0.000 0.899 109 Q CA -0.124 55.741 55.803 0.104 0.000 0.987 109 Q CB 0.760 29.585 28.738 0.146 0.000 1.382 109 Q HN 0.025 nan 8.270 nan 0.000 0.403 110 K N 0.592 121.039 120.400 0.078 0.000 2.442 110 K HA -0.076 4.243 4.320 -0.001 0.000 0.198 110 K C 1.117 177.759 176.600 0.070 0.000 1.042 110 K CA 0.720 57.049 56.287 0.071 0.000 0.958 110 K CB 0.206 32.736 32.500 0.049 0.000 0.766 110 K HN 0.429 nan 8.250 nan 0.000 0.474 111 N N 0.743 119.485 118.700 0.070 0.000 2.336 111 N HA -0.022 4.718 4.740 -0.001 0.000 0.189 111 N C 0.242 175.792 175.510 0.067 0.000 1.113 111 N CA 0.266 53.359 53.050 0.073 0.000 0.858 111 N CB 0.260 38.787 38.487 0.066 0.000 0.970 111 N HN 0.109 nan 8.380 nan 0.000 0.471 112 I N 1.657 122.277 120.570 0.083 0.000 2.382 112 I HA 0.328 4.497 4.170 -0.001 0.000 0.286 112 I C -0.474 175.735 176.117 0.154 0.000 1.002 112 I CA -0.680 60.676 61.300 0.094 0.000 1.135 112 I CB 1.631 39.658 38.000 0.045 0.000 1.288 112 I HN -0.187 nan 8.210 nan 0.000 0.448 113 L N 7.067 128.375 121.223 0.142 0.000 2.334 113 L HA 0.794 5.133 4.340 -0.001 0.000 0.273 113 L C -0.356 176.647 176.870 0.222 0.000 1.013 113 L CA -1.053 53.886 54.840 0.166 0.000 0.816 113 L CB 2.025 44.133 42.059 0.082 0.000 1.278 113 L HN 0.377 nan 8.230 nan 0.000 0.431 114 V N 0.339 120.399 119.914 0.244 0.000 3.078 114 V HA 0.878 4.998 4.120 -0.001 0.000 0.311 114 V C -0.938 175.296 176.094 0.234 0.000 1.138 114 V CA -0.748 61.691 62.300 0.232 0.000 1.007 114 V CB 2.218 34.149 31.823 0.180 0.000 1.045 114 V HN 0.541 nan 8.190 nan 0.000 0.432 115 V N 0.870 120.892 119.914 0.180 0.000 3.147 115 V HA 0.972 5.091 4.120 -0.001 0.000 0.299 115 V C 0.110 176.226 176.094 0.036 0.000 1.302 115 V CA 0.809 63.153 62.300 0.072 0.000 1.015 115 V CB 1.767 33.592 31.823 0.003 0.000 1.086 115 V HN 2.728 nan 8.190 nan 0.000 0.437 116 G N 4.546 113.330 108.800 -0.026 0.000 2.555 116 G HA2 0.056 4.016 3.960 -0.001 0.000 0.686 116 G HA3 0.056 4.016 3.960 -0.001 0.000 0.686 116 G C -3.079 171.809 174.900 -0.020 0.000 1.275 116 G CA -0.282 44.811 45.100 -0.011 0.000 0.871 116 G HN 0.910 nan 8.290 nan 0.000 0.603 117 P HA 0.551 nan 4.420 nan 0.000 0.275 117 P C -0.005 177.305 177.300 0.017 0.000 1.227 117 P CA 0.075 63.200 63.100 0.042 0.000 0.781 117 P CB 1.446 33.218 31.700 0.119 0.000 0.906 118 V N -0.517 119.426 119.914 0.048 0.000 3.114 118 V HA 0.556 4.675 4.120 -0.001 0.000 0.308 118 V C -2.996 173.216 176.094 0.197 0.000 1.168 118 V CA -3.289 59.064 62.300 0.088 0.000 1.015 118 V CB 1.466 33.258 31.823 -0.053 0.000 1.050 118 V HN 0.219 nan 8.190 nan 0.000 0.433 119 P HA 0.184 nan 4.420 nan 0.000 0.261 119 P C 0.955 178.407 177.300 0.255 0.000 1.183 119 P CA 0.829 64.061 63.100 0.220 0.000 0.761 119 P CB 0.807 32.609 31.700 0.170 0.000 0.785 120 G N 3.466 112.397 108.800 0.217 0.000 2.511 120 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 120 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 120 G C 1.231 176.304 174.900 0.289 0.000 1.133 120 G CA 0.192 45.473 45.100 0.302 0.000 0.792 120 G HN 0.403 nan 8.290 nan 0.000 0.539 121 K N 0.086 120.593 120.400 0.177 0.000 2.211 121 K HA 0.032 4.352 4.320 -0.001 0.000 0.203 121 K C 2.331 178.900 176.600 -0.051 0.000 1.050 121 K CA 0.792 57.110 56.287 0.052 0.000 0.945 121 K CB 0.011 32.530 32.500 0.030 0.000 0.732 121 K HN 0.175 nan 8.250 nan 0.000 0.451 122 K N -0.509 119.809 120.400 -0.137 0.000 2.168 122 K HA 0.001 4.320 4.320 -0.001 0.000 0.201 122 K C 0.620 176.905 176.600 -0.524 0.000 1.049 122 K CA 0.818 56.844 56.287 -0.435 0.000 0.974 122 K CB 0.323 32.351 32.500 -0.786 0.000 0.792 122 K HN 0.086 nan 8.250 nan 0.000 0.463 123 Y N 0.275 120.625 120.300 0.084 0.000 2.756 123 Y HA 0.194 4.744 4.550 -0.001 0.000 0.300 123 Y C 1.636 177.610 175.900 0.123 0.000 1.113 123 Y CA -0.364 57.790 58.100 0.089 0.000 1.291 123 Y CB 0.483 38.989 38.460 0.077 0.000 1.175 123 Y HN -0.051 nan 8.280 nan 0.000 0.534 124 S N 0.337 116.166 115.700 0.215 0.000 2.419 124 S HA -0.173 4.297 4.470 -0.001 0.000 0.235 124 S C 0.758 175.468 174.600 0.185 0.000 1.019 124 S CA 1.034 59.374 58.200 0.233 0.000 0.982 124 S CB -0.036 63.255 63.200 0.153 0.000 0.789 124 S HN 0.652 nan 8.310 nan 0.000 0.490 125 E N -0.177 120.115 120.200 0.153 0.000 2.222 125 E HA 0.565 4.915 4.350 -0.001 0.000 0.267 125 E C -1.166 175.536 176.600 0.170 0.000 0.884 125 E CA -0.577 55.898 56.400 0.125 0.000 0.764 125 E CB 1.095 30.838 29.700 0.072 0.000 1.169 125 E HN 0.272 nan 8.360 nan 0.000 0.413 126 M N 2.544 122.231 119.600 0.146 0.000 2.531 126 M HA 0.422 4.902 4.480 -0.001 0.000 0.286 126 M C -1.374 174.991 176.300 0.108 0.000 1.232 126 M CA -1.146 54.263 55.300 0.182 0.000 0.877 126 M CB 2.492 35.236 32.600 0.239 0.000 1.726 126 M HN 0.242 nan 8.290 nan 0.000 0.463 127 V N 2.328 122.320 119.914 0.131 0.000 2.495 127 V HA 0.581 4.701 4.120 -0.001 0.000 0.298 127 V C -0.713 175.396 176.094 0.024 0.000 1.031 127 V CA -0.765 61.564 62.300 0.049 0.000 0.871 127 V CB 2.011 33.863 31.823 0.048 0.000 0.988 127 V HN 0.638 nan 8.190 nan 0.000 0.432 128 V N 6.744 126.557 119.914 -0.169 0.000 2.378 128 V HA 0.423 4.543 4.120 -0.001 0.000 0.288 128 V C -2.335 173.561 176.094 -0.329 0.000 1.016 128 V CA -1.838 60.194 62.300 -0.447 0.000 0.840 128 V CB 2.122 33.557 31.823 -0.647 0.000 0.994 128 V HN 0.745 nan 8.190 nan 0.000 0.431 129 P HA 0.430 nan 4.420 nan 0.000 0.286 129 P C -0.782 176.331 177.300 -0.311 0.000 1.321 129 P CA 0.021 62.989 63.100 -0.221 0.000 0.790 129 P CB 0.963 32.602 31.700 -0.101 0.000 0.897 130 I N 4.135 124.397 120.570 -0.513 0.000 2.493 130 I HA 0.333 4.502 4.170 -0.001 0.000 0.298 130 I C 0.165 176.025 176.117 -0.429 0.000 0.998 130 I CA -1.257 59.711 61.300 -0.553 0.000 1.137 130 I CB 2.156 39.639 38.000 -0.863 0.000 1.310 130 I HN 0.167 nan 8.210 nan 0.000 0.445 131 L N 6.165 127.276 121.223 -0.187 0.000 2.265 131 L HA 0.439 4.779 4.340 -0.001 0.000 0.289 131 L C 0.339 177.146 176.870 -0.105 0.000 1.033 131 L CA 0.064 54.852 54.840 -0.087 0.000 0.814 131 L CB 1.132 43.145 42.059 -0.077 0.000 1.203 131 L HN 0.724 nan 8.230 nan 0.000 0.423 132 S N 6.353 122.027 115.700 -0.044 0.000 2.593 132 S HA 0.580 5.050 4.470 -0.001 0.000 0.269 132 S C -2.382 171.937 174.600 -0.469 0.000 1.334 132 S CA -0.854 57.063 58.200 -0.472 0.000 1.015 132 S CB 0.412 63.510 63.200 -0.170 0.000 0.912 132 S HN 0.633 nan 8.310 nan 0.000 0.541 133 P HA 0.407 nan 4.420 nan 0.000 0.297 133 P C -1.215 175.954 177.300 -0.218 0.000 1.307 133 P CA -0.296 62.588 63.100 -0.359 0.000 0.773 133 P CB 0.477 31.955 31.700 -0.370 0.000 1.265 134 D N -0.769 119.545 120.400 -0.142 0.000 2.421 134 D HA 0.288 4.927 4.640 -0.001 0.000 0.254 134 D C -2.035 174.207 176.300 -0.097 0.000 1.238 134 D CA -2.413 51.538 54.000 -0.082 0.000 0.919 134 D CB 0.758 41.534 40.800 -0.040 0.000 1.152 134 D HN -0.057 nan 8.370 nan 0.000 0.552 135 P HA -0.050 nan 4.420 nan 0.000 0.226 135 P C 0.791 178.036 177.300 -0.092 0.000 1.146 135 P CA 0.726 63.685 63.100 -0.235 0.000 0.773 135 P CB 0.390 31.680 31.700 -0.683 0.000 0.772 136 A N -0.796 122.018 122.820 -0.010 0.000 1.935 136 A HA -0.063 4.256 4.320 -0.001 0.000 0.214 136 A C 2.043 179.632 177.584 0.010 0.000 1.178 136 A CA 1.174 53.234 52.037 0.038 0.000 0.640 136 A CB -0.403 18.639 19.000 0.070 0.000 0.825 136 A HN 0.110 nan 8.150 nan 0.000 0.447 137 K N -0.511 119.884 120.400 -0.009 0.000 2.102 137 K HA 0.024 4.343 4.320 -0.001 0.000 0.208 137 K C 0.329 176.916 176.600 -0.021 0.000 1.027 137 K CA 0.374 56.654 56.287 -0.012 0.000 0.958 137 K CB -0.121 32.369 32.500 -0.017 0.000 0.819 137 K HN 0.316 nan 8.250 nan 0.000 0.453 138 N N 2.368 121.045 118.700 -0.038 0.000 2.415 138 N HA -0.000 4.740 4.740 -0.001 0.000 0.250 138 N C -0.217 175.269 175.510 -0.041 0.000 1.127 138 N CA 0.342 53.368 53.050 -0.039 0.000 0.945 138 N CB 0.674 39.129 38.487 -0.053 0.000 1.196 138 N HN 0.080 nan 8.380 nan 0.000 0.499 139 K N 2.054 122.440 120.400 -0.023 0.000 2.555 139 K HA 0.062 4.382 4.320 -0.001 0.000 0.193 139 K C 0.784 177.379 176.600 -0.009 0.000 1.032 139 K CA 0.260 56.537 56.287 -0.017 0.000 1.004 139 K CB 0.346 32.845 32.500 -0.002 0.000 0.804 139 K HN 0.454 nan 8.250 nan 0.000 0.496 140 N N 0.601 119.297 118.700 -0.008 0.000 2.457 140 N HA -0.038 4.702 4.740 -0.001 0.000 0.180 140 N C 0.243 175.765 175.510 0.020 0.000 1.050 140 N CA 0.573 53.628 53.050 0.008 0.000 0.906 140 N CB 0.376 38.867 38.487 0.007 0.000 0.968 140 N HN -0.062 nan 8.380 nan 0.000 0.445 141 V N -0.366 119.543 119.914 -0.007 0.000 2.850 141 V HA 0.490 4.610 4.120 -0.001 0.000 0.315 141 V C 0.389 176.467 176.094 -0.026 0.000 1.064 141 V CA -0.620 61.693 62.300 0.021 0.000 0.979 141 V CB 1.956 33.753 31.823 -0.044 0.000 1.039 141 V HN -0.063 nan 8.190 nan 0.000 0.452 142 S N 0.017 115.749 115.700 0.054 0.000 2.720 142 S HA 0.590 5.059 4.470 -0.001 0.000 0.287 142 S C -1.194 173.304 174.600 -0.170 0.000 1.168 142 S CA -0.560 57.545 58.200 -0.158 0.000 0.832 142 S CB 1.287 64.475 63.200 -0.019 0.000 1.166 142 S HN 0.495 nan 8.310 nan 0.000 0.493 143 Y N 2.266 122.614 120.300 0.079 0.000 2.851 143 Y HA 0.380 4.930 4.550 -0.001 0.000 0.369 143 Y C 0.208 176.080 175.900 -0.048 0.000 1.226 143 Y CA -0.311 57.818 58.100 0.048 0.000 1.949 143 Y CB -0.747 37.727 38.460 0.023 0.000 2.059 143 Y HN 0.196 nan 8.280 nan 0.000 0.420 144 L N 0.212 121.368 121.223 -0.112 0.000 2.347 144 L HA 0.515 4.855 4.340 -0.001 0.000 0.268 144 L C 0.104 176.729 176.870 -0.407 0.000 1.019 144 L CA -1.499 53.119 54.840 -0.371 0.000 0.806 144 L CB 1.154 42.776 42.059 -0.729 0.000 1.339 144 L HN 0.061 nan 8.230 nan 0.000 0.463 145 K N 0.493 120.676 120.400 -0.363 0.000 2.248 145 K HA 0.364 4.684 4.320 -0.001 0.000 0.281 145 K C -1.770 174.630 176.600 -0.332 0.000 1.054 145 K CA -0.327 55.826 56.287 -0.224 0.000 0.903 145 K CB 0.547 32.965 32.500 -0.137 0.000 1.077 145 K HN 0.312 nan 8.250 nan 0.000 0.474 146 Y N 4.557 124.810 120.300 -0.079 0.000 2.429 146 Y HA 0.361 4.911 4.550 -0.001 0.000 0.342 146 Y C -2.000 173.782 175.900 -0.198 0.000 1.004 146 Y CA -2.407 55.619 58.100 -0.123 0.000 1.075 146 Y CB 1.583 39.944 38.460 -0.164 0.000 1.214 146 Y HN 0.570 nan 8.280 nan 0.000 0.455 147 P HA 0.433 nan 4.420 nan 0.000 0.279 147 P C -0.889 176.129 177.300 -0.470 0.000 1.252 147 P CA -0.161 62.769 63.100 -0.284 0.000 0.811 147 P CB 1.940 33.459 31.700 -0.302 0.000 1.035 148 I N 1.756 121.974 120.570 -0.587 0.000 2.534 148 I HA 0.310 4.480 4.170 -0.001 0.000 0.288 148 I C -0.742 175.052 176.117 -0.537 0.000 1.077 148 I CA -0.873 60.145 61.300 -0.469 0.000 1.051 148 I CB 1.738 39.596 38.000 -0.237 0.000 1.234 148 I HN 0.267 nan 8.210 nan 0.000 0.425 149 Y N 5.771 126.095 120.300 0.040 0.000 2.409 149 Y HA 0.619 5.169 4.550 -0.001 0.000 0.339 149 Y C -0.543 175.452 175.900 0.158 0.000 1.033 149 Y CA -0.933 57.210 58.100 0.072 0.000 1.094 149 Y CB 1.740 40.219 38.460 0.031 0.000 1.210 149 Y HN 0.377 nan 8.280 nan 0.000 0.456 150 F N 0.900 120.930 119.950 0.132 0.000 2.578 150 F HA 0.861 5.387 4.527 -0.001 0.000 0.311 150 F C -0.677 175.168 175.800 0.075 0.000 1.094 150 F CA -1.040 57.009 58.000 0.081 0.000 0.923 150 F CB 2.260 41.277 39.000 0.028 0.000 1.230 150 F HN 0.545 nan 8.300 nan 0.000 0.450 151 G N 2.149 110.414 108.800 -0.891 0.000 2.723 151 G HA2 0.559 4.518 3.960 -0.001 0.000 0.295 151 G HA3 0.559 4.518 3.960 -0.001 0.000 0.295 151 G C -1.398 173.003 174.900 -0.832 0.000 1.464 151 G CA -0.599 44.142 45.100 -0.598 0.000 1.012 151 G HN 1.044 nan 8.290 nan 0.000 0.522 152 G N 0.272 108.608 108.800 -0.773 0.000 2.566 152 G HA2 0.528 4.488 3.960 -0.001 0.000 0.311 152 G HA3 0.528 4.488 3.960 -0.001 0.000 0.311 152 G C -1.201 173.676 174.900 -0.039 0.000 1.322 152 G CA -0.746 44.155 45.100 -0.332 0.000 0.969 152 G HN 0.705 nan 8.290 nan 0.000 0.490 153 N N 0.030 118.764 118.700 0.056 0.000 2.240 153 N HA 0.641 5.380 4.740 -0.001 0.000 0.302 153 N C -0.281 175.179 175.510 -0.082 0.000 1.106 153 N CA -0.897 52.154 53.050 0.003 0.000 0.778 153 N CB 1.611 39.979 38.487 -0.199 0.000 1.431 153 N HN 0.598 nan 8.380 nan 0.000 0.479 154 R N 2.280 122.707 120.500 -0.122 0.000 2.575 154 R HA 0.768 5.108 4.340 -0.001 0.000 0.293 154 R C -0.615 175.579 176.300 -0.176 0.000 0.983 154 R CA -0.613 55.366 56.100 -0.201 0.000 0.887 154 R CB 0.840 30.911 30.300 -0.381 0.000 1.184 154 R HN 0.757 nan 8.270 nan 0.000 0.445 155 G N 2.525 111.238 108.800 -0.144 0.000 2.719 155 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.686 155 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.686 155 G C -0.895 174.024 174.900 0.032 0.000 1.201 155 G CA -0.933 44.130 45.100 -0.062 0.000 0.768 155 G HN 0.718 nan 8.290 nan 0.000 0.629 156 R N 0.613 121.129 120.500 0.026 0.000 2.640 156 R HA 0.398 4.737 4.340 -0.001 0.000 0.270 156 R C 1.470 177.761 176.300 -0.016 0.000 1.024 156 R CA 0.602 56.703 56.100 0.003 0.000 1.085 156 R CB 0.337 30.623 30.300 -0.024 0.000 0.963 156 R HN 0.967 nan 8.270 nan 0.000 0.426 157 G N 1.002 109.666 108.800 -0.226 0.000 2.588 157 G HA2 0.016 3.976 3.960 -0.001 0.000 0.278 157 G HA3 0.016 3.976 3.960 -0.001 0.000 0.278 157 G C 0.057 174.722 174.900 -0.391 0.000 1.307 157 G CA -0.369 44.367 45.100 -0.605 0.000 1.016 157 G HN 0.510 nan 8.290 nan 0.000 0.503 158 Q N -1.993 117.581 119.800 -0.377 0.000 2.392 158 Q HA 0.265 4.605 4.340 -0.001 0.000 0.219 158 Q C 0.357 176.187 176.000 -0.284 0.000 0.895 158 Q CA 0.332 55.981 55.803 -0.257 0.000 0.929 158 Q CB 1.032 29.667 28.738 -0.170 0.000 1.077 158 Q HN 0.282 nan 8.270 nan 0.000 0.532 159 V N -0.176 119.525 119.914 -0.356 0.000 2.925 159 V HA 0.431 4.550 4.120 -0.001 0.000 0.311 159 V C -1.049 174.817 176.094 -0.380 0.000 1.104 159 V CA -1.316 60.815 62.300 -0.281 0.000 0.954 159 V CB 1.531 33.258 31.823 -0.161 0.000 1.022 159 V HN -0.025 nan 8.190 nan 0.000 0.427 160 Y N 2.228 122.449 120.300 -0.132 0.000 2.458 160 Y HA 0.399 4.949 4.550 -0.001 0.000 0.322 160 Y C -1.387 174.344 175.900 -0.283 0.000 1.259 160 Y CA -1.720 56.246 58.100 -0.223 0.000 1.302 160 Y CB 0.772 39.129 38.460 -0.171 0.000 1.314 160 Y HN 0.400 nan 8.280 nan 0.000 0.509 161 P HA -0.207 nan 4.420 nan 0.000 0.216 161 P C 0.545 177.767 177.300 -0.129 0.000 1.154 161 P CA 2.127 65.076 63.100 -0.252 0.000 0.865 161 P CB 0.076 31.548 31.700 -0.381 0.000 0.789 162 D N -2.313 118.030 120.400 -0.094 0.000 2.363 162 D HA 0.074 4.713 4.640 -0.001 0.000 0.226 162 D C 1.380 177.659 176.300 -0.035 0.000 1.020 162 D CA 0.799 54.760 54.000 -0.064 0.000 0.892 162 D CB -0.927 39.834 40.800 -0.065 0.000 0.900 162 D HN 0.280 nan 8.370 nan 0.000 0.531 163 G N -0.304 108.485 108.800 -0.018 0.000 2.194 163 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.236 163 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.236 163 G C 0.233 175.142 174.900 0.015 0.000 0.987 163 G CA -0.057 45.035 45.100 -0.012 0.000 0.635 163 G HN 0.449 nan 8.290 nan 0.000 0.520 164 K N 0.919 121.359 120.400 0.066 0.000 2.295 164 K HA 0.392 4.712 4.320 -0.001 0.000 0.270 164 K C 0.496 177.206 176.600 0.183 0.000 1.011 164 K CA -0.076 56.279 56.287 0.115 0.000 0.953 164 K CB 0.477 33.042 32.500 0.108 0.000 0.956 164 K HN 0.004 nan 8.250 nan 0.000 0.477 165 K N 1.208 121.681 120.400 0.122 0.000 2.118 165 K HA 0.140 4.460 4.320 -0.001 0.000 0.264 165 K C 0.253 176.973 176.600 0.199 0.000 1.000 165 K CA -0.230 56.088 56.287 0.051 0.000 0.929 165 K CB 1.623 34.065 32.500 -0.097 0.000 1.021 165 K HN 0.775 nan 8.250 nan 0.000 0.463 166 S N 0.477 116.208 115.700 0.052 0.000 2.686 166 S HA 0.115 4.585 4.470 -0.001 0.000 0.270 166 S C 0.854 175.585 174.600 0.218 0.000 1.194 166 S CA -0.602 57.684 58.200 0.144 0.000 0.990 166 S CB 0.594 63.711 63.200 -0.138 0.000 1.029 166 S HN 0.665 nan 8.310 nan 0.000 0.560 167 N N -0.079 118.764 118.700 0.238 0.000 2.383 167 N HA -0.020 4.720 4.740 -0.001 0.000 0.192 167 N C -0.070 175.570 175.510 0.218 0.000 1.141 167 N CA 0.033 53.252 53.050 0.282 0.000 0.851 167 N CB -0.774 37.809 38.487 0.160 0.000 0.976 167 N HN 0.576 nan 8.380 nan 0.000 0.465 168 N N 0.059 118.837 118.700 0.129 0.000 2.714 168 N HA 0.117 4.857 4.740 -0.001 0.000 0.298 168 N C -1.136 174.407 175.510 0.054 0.000 1.298 168 N CA -0.108 52.988 53.050 0.076 0.000 1.007 168 N CB 0.124 38.625 38.487 0.023 0.000 1.318 168 N HN 0.236 nan 8.380 nan 0.000 0.516 169 T N -1.519 113.097 114.554 0.102 0.000 2.648 169 T HA 0.456 4.806 4.350 -0.001 0.000 0.304 169 T C -1.026 173.724 174.700 0.083 0.000 1.312 169 T CA -0.626 61.494 62.100 0.034 0.000 1.023 169 T CB 0.332 69.160 68.868 -0.067 0.000 1.612 169 T HN -0.025 nan 8.240 nan 0.000 0.487 170 I N 2.089 122.661 120.570 0.003 0.000 2.474 170 I HA 0.324 4.494 4.170 -0.001 0.000 0.287 170 I C -0.930 175.159 176.117 -0.046 0.000 1.048 170 I CA -0.328 60.996 61.300 0.040 0.000 1.383 170 I CB 0.517 38.520 38.000 0.004 0.000 1.412 170 I HN 0.504 nan 8.210 nan 0.000 0.531 171 Y N 4.349 124.653 120.300 0.007 0.000 2.335 171 Y HA 0.357 4.907 4.550 -0.001 0.000 0.338 171 Y C -0.163 175.739 175.900 0.003 0.000 0.977 171 Y CA -0.719 57.387 58.100 0.011 0.000 1.114 171 Y CB 1.175 39.648 38.460 0.022 0.000 1.182 171 Y HN 0.524 nan 8.280 nan 0.000 0.463 172 N N 1.109 119.850 118.700 0.068 0.000 2.430 172 N HA 0.679 5.418 4.740 -0.001 0.000 0.298 172 N C -0.809 174.735 175.510 0.057 0.000 1.130 172 N CA -0.891 52.187 53.050 0.046 0.000 0.894 172 N CB 1.233 39.724 38.487 0.006 0.000 1.209 172 N HN 0.682 nan 8.380 nan 0.000 0.503 173 A N 0.211 123.055 122.820 0.041 0.000 2.498 173 A HA 0.172 4.491 4.320 -0.001 0.000 0.239 173 A C 1.109 178.710 177.584 0.029 0.000 1.068 173 A CA -0.017 52.041 52.037 0.036 0.000 0.766 173 A CB -0.108 18.905 19.000 0.021 0.000 1.003 173 A HN 0.824 nan 8.150 nan 0.000 0.497 174 S N 1.089 116.808 115.700 0.032 0.000 2.501 174 S HA 0.471 4.941 4.470 -0.001 0.000 0.220 174 S C 0.648 175.258 174.600 0.016 0.000 0.997 174 S CA 0.556 58.771 58.200 0.024 0.000 0.919 174 S CB -0.223 62.995 63.200 0.030 0.000 0.778 174 S HN 1.897 nan 8.310 nan 0.000 0.523 175 A N 0.327 123.157 122.820 0.015 0.000 2.609 175 A HA 0.848 5.168 4.320 -0.001 0.000 0.291 175 A C -0.740 176.849 177.584 0.009 0.000 1.096 175 A CA -0.511 51.532 52.037 0.011 0.000 0.684 175 A CB 0.796 19.803 19.000 0.011 0.000 1.282 175 A HN 0.772 nan 8.150 nan 0.000 0.412 176 A N -0.228 122.596 122.820 0.007 0.000 2.327 176 A HA 0.885 5.204 4.320 -0.001 0.000 0.283 176 A C 0.612 178.199 177.584 0.005 0.000 1.127 176 A CA 0.477 52.517 52.037 0.005 0.000 0.810 176 A CB 0.425 19.427 19.000 0.003 0.000 1.066 176 A HN 2.686 nan 8.150 nan 0.000 0.492 177 G N 0.607 109.410 108.800 0.004 0.000 2.336 177 G HA2 0.391 4.350 3.960 -0.001 0.000 0.286 177 G HA3 0.391 4.350 3.960 -0.001 0.000 0.286 177 G C -1.206 173.696 174.900 0.003 0.000 1.269 177 G CA -0.427 44.675 45.100 0.004 0.000 0.873 177 G HN 0.828 nan 8.290 nan 0.000 0.494 178 K N 0.360 120.762 120.400 0.003 0.000 2.235 178 K HA 0.623 4.942 4.320 -0.001 0.000 0.266 178 K C -0.190 176.412 176.600 0.003 0.000 0.980 178 K CA -0.763 55.525 56.287 0.002 0.000 0.849 178 K CB 1.016 33.517 32.500 0.002 0.000 1.098 178 K HN 0.356 nan 8.250 nan 0.000 0.445 179 I N 5.975 126.545 120.570 0.001 0.000 2.471 179 I HA -0.066 4.103 4.170 -0.001 0.000 0.294 179 I C 1.020 177.139 176.117 0.004 0.000 1.123 179 I CA -0.244 61.057 61.300 0.001 0.000 1.336 179 I CB 0.801 38.797 38.000 -0.006 0.000 1.430 179 I HN 0.568 nan 8.210 nan 0.000 0.533 180 V N 6.002 125.921 119.914 0.008 0.000 2.725 180 V HA 0.143 4.262 4.120 -0.001 0.000 0.247 180 V C 0.909 177.011 176.094 0.014 0.000 1.058 180 V CA 0.895 63.201 62.300 0.010 0.000 1.080 180 V CB -0.333 31.497 31.823 0.010 0.000 0.713 180 V HN 0.815 nan 8.190 nan 0.000 0.465 181 A N -0.333 122.499 122.820 0.019 0.000 2.520 181 A HA 0.792 5.112 4.320 -0.001 0.000 0.298 181 A C -1.242 176.366 177.584 0.041 0.000 1.051 181 A CA -0.363 51.691 52.037 0.028 0.000 0.690 181 A CB 1.547 20.564 19.000 0.027 0.000 1.281 181 A HN 0.149 nan 8.150 nan 0.000 0.402 182 I N 2.627 123.231 120.570 0.058 0.000 2.448 182 I HA 0.397 4.566 4.170 -0.001 0.000 0.281 182 I C -0.027 176.178 176.117 0.147 0.000 1.027 182 I CA -0.226 61.135 61.300 0.103 0.000 1.111 182 I CB 2.080 40.121 38.000 0.068 0.000 1.236 182 I HN 0.772 nan 8.210 nan 0.000 0.452 183 T N 2.466 117.107 114.554 0.144 0.000 2.887 183 T HA 0.776 5.126 4.350 -0.001 0.000 0.288 183 T C 0.088 174.821 174.700 0.054 0.000 1.021 183 T CA -0.814 61.340 62.100 0.090 0.000 1.000 183 T CB 1.987 70.878 68.868 0.040 0.000 1.034 183 T HN 0.523 nan 8.240 nan 0.000 0.467 184 A N 2.380 125.161 122.820 -0.066 0.000 2.561 184 A HA 0.366 4.686 4.320 -0.001 0.000 0.234 184 A C 1.319 178.794 177.584 -0.181 0.000 1.055 184 A CA -0.507 51.367 52.037 -0.271 0.000 0.756 184 A CB -0.231 18.620 19.000 -0.250 0.000 0.986 184 A HN 1.055 nan 8.150 nan 0.000 0.505 185 L N 2.486 123.568 121.223 -0.235 0.000 2.044 185 L HA 0.098 4.438 4.340 -0.001 0.000 0.205 185 L C 1.196 177.999 176.870 -0.112 0.000 1.075 185 L CA 2.570 57.335 54.840 -0.125 0.000 0.747 185 L CB -0.417 41.573 42.059 -0.115 0.000 0.903 185 L HN 0.735 nan 8.230 nan 0.000 0.435 186 S N -0.519 115.093 115.700 -0.146 0.000 2.500 186 S HA 0.371 4.841 4.470 -0.001 0.000 0.301 186 S C -0.635 173.897 174.600 -0.112 0.000 1.092 186 S CA -0.752 57.385 58.200 -0.106 0.000 1.030 186 S CB 0.844 63.991 63.200 -0.089 0.000 1.031 186 S HN 0.329 nan 8.310 nan 0.000 0.483 187 E N 3.312 123.465 120.200 -0.078 0.000 2.029 187 E HA 0.221 4.571 4.350 -0.001 0.000 0.276 187 E C 0.029 176.593 176.600 -0.061 0.000 1.163 187 E CA -0.296 56.063 56.400 -0.068 0.000 0.909 187 E CB 0.301 29.973 29.700 -0.046 0.000 1.046 187 E HN 0.564 nan 8.360 nan 0.000 0.406 188 K N 1.894 122.251 120.400 -0.070 0.000 3.595 188 K HA -0.130 4.190 4.320 -0.001 0.000 0.264 188 K C 0.567 177.132 176.600 -0.058 0.000 1.163 188 K CA 0.835 57.089 56.287 -0.055 0.000 1.011 188 K CB -0.745 31.733 32.500 -0.037 0.000 1.297 188 K HN 0.280 nan 8.250 nan 0.000 0.520 189 K N 0.802 121.158 120.400 -0.074 0.000 2.355 189 K HA 0.233 4.553 4.320 -0.001 0.000 0.198 189 K C 0.967 177.509 176.600 -0.097 0.000 1.039 189 K CA 0.967 57.214 56.287 -0.068 0.000 1.075 189 K CB 1.019 33.486 32.500 -0.055 0.000 0.870 189 K HN 0.473 nan 8.250 nan 0.000 0.540 190 G N 0.478 109.185 108.800 -0.155 0.000 2.660 190 G HA2 0.142 4.102 3.960 -0.001 0.000 0.215 190 G HA3 0.142 4.102 3.960 -0.001 0.000 0.215 190 G C 0.099 174.808 174.900 -0.318 0.000 1.345 190 G CA -0.124 44.829 45.100 -0.245 0.000 0.877 190 G HN 0.639 nan 8.290 nan 0.000 0.549 191 G N -2.730 105.831 108.800 -0.398 0.000 2.712 191 G HA2 0.477 4.437 3.960 -0.001 0.000 0.683 191 G HA3 0.477 4.437 3.960 -0.001 0.000 0.683 191 G C -0.650 173.881 174.900 -0.616 0.000 1.320 191 G CA 0.219 45.141 45.100 -0.296 0.000 0.847 191 G HN 1.902 nan 8.290 nan 0.000 0.553 192 F N -0.299 119.609 119.950 -0.071 0.000 2.619 192 F HA 0.546 5.073 4.527 -0.000 0.000 0.308 192 F C -0.004 175.770 175.800 -0.043 0.000 1.097 192 F CA -0.806 57.164 58.000 -0.050 0.000 0.953 192 F CB 2.395 41.367 39.000 -0.047 0.000 1.287 192 F HN 0.410 nan 8.300 nan 0.000 0.446 193 E N 2.438 122.742 120.200 0.174 0.000 2.101 193 E HA 0.391 4.741 4.350 -0.001 0.000 0.260 193 E C -1.258 175.405 176.600 0.106 0.000 0.897 193 E CA -0.505 55.953 56.400 0.096 0.000 0.744 193 E CB 2.332 32.063 29.700 0.053 0.000 1.140 193 E HN 0.243 nan 8.360 nan 0.000 0.419 194 V N 2.642 122.605 119.914 0.082 0.000 2.348 194 V HA 0.102 4.222 4.120 -0.001 0.000 0.270 194 V C 0.347 176.464 176.094 0.038 0.000 1.037 194 V CA -0.472 61.860 62.300 0.053 0.000 0.872 194 V CB 1.036 32.875 31.823 0.026 0.000 1.002 194 V HN 0.500 nan 8.190 nan 0.000 0.464 195 S N 5.819 121.539 115.700 0.034 0.000 2.422 195 S HA 0.468 4.938 4.470 -0.001 0.000 0.283 195 S C -0.234 174.377 174.600 0.018 0.000 1.163 195 S CA -0.153 58.062 58.200 0.025 0.000 1.054 195 S CB 0.445 63.659 63.200 0.024 0.000 0.967 195 S HN 0.592 nan 8.310 nan 0.000 0.499 196 I N 3.407 123.988 120.570 0.017 0.000 2.390 196 I HA 0.252 4.421 4.170 -0.001 0.000 0.283 196 I C -0.037 176.087 176.117 0.011 0.000 1.016 196 I CA -0.690 60.618 61.300 0.013 0.000 1.151 196 I CB 0.975 38.983 38.000 0.013 0.000 1.293 196 I HN 0.571 nan 8.210 nan 0.000 0.458 197 E N 7.346 127.551 120.200 0.009 0.000 2.159 197 E HA 0.105 4.454 4.350 -0.001 0.000 0.272 197 E C -0.225 176.379 176.600 0.007 0.000 1.138 197 E CA -0.214 56.191 56.400 0.008 0.000 0.915 197 E CB 0.510 30.215 29.700 0.007 0.000 1.028 197 E HN 0.517 nan 8.360 nan 0.000 0.423 198 K N 1.907 122.311 120.400 0.007 0.000 2.188 198 K HA 0.035 4.355 4.320 -0.001 0.000 0.246 198 K C 1.173 177.776 176.600 0.005 0.000 1.026 198 K CA 0.216 56.507 56.287 0.006 0.000 0.871 198 K CB 0.395 32.898 32.500 0.006 0.000 1.042 198 K HN 0.583 nan 8.250 nan 0.000 0.509 199 A N 1.864 124.686 122.820 0.004 0.000 1.865 199 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 199 A C 1.572 179.158 177.584 0.003 0.000 1.191 199 A CA 2.239 54.278 52.037 0.003 0.000 0.623 199 A CB -0.945 18.057 19.000 0.003 0.000 0.826 199 A HN 0.908 nan 8.150 nan 0.000 0.444 200 N N -0.373 118.329 118.700 0.003 0.000 2.666 200 N HA 0.173 4.913 4.740 -0.001 0.000 0.194 200 N C 1.022 176.534 175.510 0.003 0.000 1.220 200 N CA 1.600 54.651 53.050 0.003 0.000 0.928 200 N CB -0.708 37.781 38.487 0.003 0.000 0.997 200 N HN 1.031 nan 8.380 nan 0.000 0.447 201 G N -0.464 108.338 108.800 0.004 0.000 2.225 201 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.254 201 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.254 201 G C -0.190 174.713 174.900 0.005 0.000 0.988 201 G CA 0.279 45.381 45.100 0.004 0.000 0.625 201 G HN 0.780 nan 8.290 nan 0.000 0.527 202 E N 0.881 121.084 120.200 0.005 0.000 2.366 202 E HA 0.424 4.773 4.350 -0.001 0.000 0.266 202 E C 0.189 176.794 176.600 0.007 0.000 1.015 202 E CA -0.439 55.964 56.400 0.006 0.000 0.906 202 E CB 0.785 30.489 29.700 0.006 0.000 0.979 202 E HN 0.207 nan 8.360 nan 0.000 0.443 203 V N 5.280 125.199 119.914 0.008 0.000 2.481 203 V HA 0.385 4.504 4.120 -0.001 0.000 0.286 203 V C -0.160 175.941 176.094 0.012 0.000 1.042 203 V CA -0.645 61.661 62.300 0.010 0.000 0.928 203 V CB 1.399 33.228 31.823 0.010 0.000 0.986 203 V HN 0.601 nan 8.190 nan 0.000 0.462 204 V N 5.617 125.540 119.914 0.014 0.000 2.841 204 V HA 0.675 4.795 4.120 -0.001 0.000 0.310 204 V C -0.864 175.242 176.094 0.021 0.000 1.090 204 V CA -0.341 61.969 62.300 0.017 0.000 0.930 204 V CB 2.488 34.321 31.823 0.017 0.000 1.014 204 V HN 0.614 nan 8.190 nan 0.000 0.425 205 V N 5.210 125.139 119.914 0.024 0.000 2.435 205 V HA 0.572 4.692 4.120 -0.001 0.000 0.290 205 V C -0.789 175.328 176.094 0.038 0.000 1.030 205 V CA -0.554 61.764 62.300 0.031 0.000 0.881 205 V CB 1.805 33.645 31.823 0.029 0.000 0.983 205 V HN 0.907 nan 8.190 nan 0.000 0.445 206 D N 3.686 124.113 120.400 0.046 0.000 2.303 206 D HA 0.375 5.015 4.640 -0.001 0.000 0.236 206 D C -0.139 176.199 176.300 0.062 0.000 1.068 206 D CA -0.347 53.689 54.000 0.060 0.000 0.830 206 D CB 1.525 42.366 40.800 0.069 0.000 1.109 206 D HN 0.401 nan 8.370 nan 0.000 0.496 207 K N 2.303 122.738 120.400 0.059 0.000 2.258 207 K HA 0.391 4.711 4.320 -0.001 0.000 0.284 207 K C -0.281 176.318 176.600 -0.001 0.000 1.051 207 K CA -0.597 55.712 56.287 0.037 0.000 0.923 207 K CB 1.462 33.978 32.500 0.026 0.000 1.046 207 K HN 0.292 nan 8.250 nan 0.000 0.474 208 I N 5.926 126.468 120.570 -0.046 0.000 2.389 208 I HA 0.279 4.449 4.170 -0.001 0.000 0.288 208 I C -2.060 173.938 176.117 -0.199 0.000 0.999 208 I CA -3.059 58.092 61.300 -0.249 0.000 1.129 208 I CB 1.158 39.079 38.000 -0.132 0.000 1.288 208 I HN 0.415 nan 8.210 nan 0.000 0.444 209 P HA 0.205 nan 4.420 nan 0.000 0.274 209 P C -0.429 176.808 177.300 -0.105 0.000 1.246 209 P CA -0.393 62.614 63.100 -0.155 0.000 0.795 209 P CB 0.950 32.587 31.700 -0.105 0.000 1.006 210 A N 0.284 123.068 122.820 -0.060 0.000 2.445 210 A HA 0.524 4.844 4.320 -0.001 0.000 0.242 210 A C 1.194 178.783 177.584 0.009 0.000 1.075 210 A CA 0.919 52.943 52.037 -0.021 0.000 0.777 210 A CB -1.030 17.945 19.000 -0.042 0.000 1.013 210 A HN 0.844 nan 8.150 nan 0.000 0.493 211 G N 1.084 109.909 108.800 0.041 0.000 2.650 211 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.193 211 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.193 211 G C -2.513 172.427 174.900 0.066 0.000 2.403 211 G CA 0.012 45.144 45.100 0.053 0.000 1.493 211 G HN 0.873 nan 8.290 nan 0.000 0.459 212 P HA 0.376 nan 4.420 nan 0.000 0.271 212 P C -1.176 176.162 177.300 0.063 0.000 1.218 212 P CA 0.220 63.363 63.100 0.073 0.000 0.780 212 P CB 0.953 32.715 31.700 0.103 0.000 0.901 213 D N 1.491 121.917 120.400 0.043 0.000 2.210 213 D HA 0.277 4.917 4.640 -0.001 0.000 0.249 213 D C 0.406 176.667 176.300 -0.065 0.000 1.062 213 D CA -0.342 53.665 54.000 0.012 0.000 0.891 213 D CB 1.226 42.034 40.800 0.013 0.000 1.186 213 D HN 0.265 nan 8.370 nan 0.000 0.432 214 L N 2.001 123.103 121.223 -0.201 0.000 2.397 214 L HA 0.199 4.539 4.340 -0.001 0.000 0.271 214 L C 1.439 178.206 176.870 -0.171 0.000 1.148 214 L CA -0.129 54.538 54.840 -0.289 0.000 0.825 214 L CB 0.732 42.406 42.059 -0.642 0.000 1.117 214 L HN 0.448 nan 8.230 nan 0.000 0.456 215 I N 1.436 121.935 120.570 -0.118 0.000 4.154 215 I HA 0.182 4.352 4.170 -0.001 0.000 0.334 215 I C 0.050 176.123 176.117 -0.072 0.000 1.371 215 I CA -0.360 60.895 61.300 -0.074 0.000 1.110 215 I CB 0.671 38.648 38.000 -0.038 0.000 1.085 215 I HN 0.258 nan 8.210 nan 0.000 0.398 216 V N -0.932 118.923 119.914 -0.097 0.000 2.769 216 V HA 0.647 4.767 4.120 -0.001 0.000 0.312 216 V C -0.398 175.641 176.094 -0.092 0.000 1.058 216 V CA -0.633 61.621 62.300 -0.076 0.000 0.952 216 V CB 1.835 33.620 31.823 -0.063 0.000 1.019 216 V HN 0.198 nan 8.190 nan 0.000 0.445 217 K N 0.759 121.123 120.400 -0.060 0.000 2.395 217 K HA 0.506 4.826 4.320 -0.001 0.000 0.245 217 K C -0.666 175.916 176.600 -0.031 0.000 1.017 217 K CA -0.872 55.384 56.287 -0.051 0.000 0.852 217 K CB 2.291 34.770 32.500 -0.036 0.000 1.311 217 K HN 0.851 nan 8.250 nan 0.000 0.452 218 E N -0.154 120.035 120.200 -0.019 0.000 2.376 218 E HA 0.087 4.437 4.350 -0.001 0.000 0.266 218 E C 0.532 177.129 176.600 -0.005 0.000 1.009 218 E CA 1.046 57.442 56.400 -0.006 0.000 0.902 218 E CB 0.548 30.251 29.700 0.005 0.000 0.972 218 E HN 0.831 nan 8.360 nan 0.000 0.439 219 G N 2.991 111.789 108.800 -0.003 0.000 2.232 219 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.226 219 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.226 219 G C 0.298 175.195 174.900 -0.004 0.000 0.996 219 G CA 0.197 45.295 45.100 -0.002 0.000 0.626 219 G HN 0.548 nan 8.290 nan 0.000 0.509 220 Q N 1.189 120.984 119.800 -0.008 0.000 2.327 220 Q HA 0.579 4.918 4.340 -0.001 0.000 0.254 220 Q C -0.363 175.634 176.000 -0.006 0.000 0.952 220 Q CA 0.242 56.039 55.803 -0.009 0.000 0.884 220 Q CB 0.604 29.333 28.738 -0.015 0.000 1.224 220 Q HN 0.208 nan 8.270 nan 0.000 0.422 221 T N 2.787 117.338 114.554 -0.005 0.000 2.867 221 T HA 0.517 4.866 4.350 -0.001 0.000 0.282 221 T C -1.138 173.560 174.700 -0.003 0.000 1.000 221 T CA -0.573 61.525 62.100 -0.003 0.000 1.042 221 T CB 1.507 70.374 68.868 -0.001 0.000 0.973 221 T HN 0.470 nan 8.240 nan 0.000 0.465 222 V N 2.477 122.390 119.914 -0.001 0.000 3.040 222 V HA 0.633 4.753 4.120 -0.001 0.000 0.312 222 V C -1.045 175.050 176.094 0.001 0.000 1.115 222 V CA -0.839 61.461 62.300 -0.001 0.000 0.998 222 V CB 2.253 34.075 31.823 -0.001 0.000 1.042 222 V HN 0.937 nan 8.190 nan 0.000 0.433 223 Q N 2.976 122.777 119.800 0.001 0.000 2.215 223 Q HA 0.783 5.123 4.340 -0.001 0.000 0.256 223 Q C -0.070 175.932 176.000 0.003 0.000 0.972 223 Q CA -0.223 55.581 55.803 0.002 0.000 0.889 223 Q CB 1.861 30.599 28.738 0.001 0.000 1.281 223 Q HN 1.212 nan 8.270 nan 0.000 0.456 224 A N 2.258 125.080 122.820 0.004 0.000 2.555 224 A HA 0.049 4.369 4.320 -0.001 0.000 0.233 224 A C 0.433 178.019 177.584 0.004 0.000 1.060 224 A CA 0.917 52.957 52.037 0.005 0.000 0.759 224 A CB -0.135 18.867 19.000 0.003 0.000 0.995 224 A HN 1.079 nan 8.150 nan 0.000 0.506 225 D N -1.041 119.362 120.400 0.005 0.000 3.006 225 D HA -0.189 4.450 4.640 -0.001 0.000 0.208 225 D C 0.445 176.747 176.300 0.003 0.000 1.116 225 D CA 1.883 55.885 54.000 0.002 0.000 0.998 225 D CB -1.370 39.428 40.800 -0.003 0.000 1.124 225 D HN 0.902 nan 8.370 nan 0.000 0.413 226 Q N 0.761 120.565 119.800 0.005 0.000 2.337 226 Q HA 0.253 4.592 4.340 -0.001 0.000 0.270 226 Q C -2.238 173.768 176.000 0.011 0.000 1.002 226 Q CA -1.156 54.650 55.803 0.005 0.000 0.888 226 Q CB 0.964 29.703 28.738 0.003 0.000 1.222 226 Q HN 0.144 nan 8.270 nan 0.000 0.400 227 P HA -0.036 nan 4.420 nan 0.000 0.271 227 P C -0.342 176.970 177.300 0.020 0.000 1.216 227 P CA 0.470 63.583 63.100 0.021 0.000 0.771 227 P CB 0.672 32.382 31.700 0.017 0.000 0.864 228 L N 1.831 123.077 121.223 0.037 0.000 2.607 228 L HA 0.143 4.483 4.340 -0.001 0.000 0.228 228 L C 1.393 178.258 176.870 -0.009 0.000 1.123 228 L CA 0.416 55.262 54.840 0.009 0.000 0.890 228 L CB -0.153 41.919 42.059 0.020 0.000 1.103 228 L HN 0.513 nan 8.230 nan 0.000 0.468 229 T N -3.873 110.699 114.554 0.031 0.000 2.778 229 T HA 0.353 4.703 4.350 -0.001 0.000 0.293 229 T C -0.319 174.401 174.700 0.034 0.000 1.144 229 T CA -0.949 61.166 62.100 0.025 0.000 1.010 229 T CB 1.940 70.854 68.868 0.076 0.000 1.325 229 T HN 0.039 nan 8.240 nan 0.000 0.515 230 N N 0.749 119.469 118.700 0.033 0.000 2.431 230 N HA 0.269 5.008 4.740 -0.001 0.000 0.289 230 N C -0.754 174.786 175.510 0.051 0.000 1.277 230 N CA -0.632 52.438 53.050 0.032 0.000 0.972 230 N CB -0.016 38.487 38.487 0.026 0.000 1.143 230 N HN 0.687 nan 8.380 nan 0.000 0.578 231 N N 0.219 118.943 118.700 0.041 0.000 2.558 231 N HA 0.291 5.031 4.740 -0.001 0.000 0.242 231 N C -1.938 173.600 175.510 0.045 0.000 0.979 231 N CA -1.893 51.183 53.050 0.043 0.000 0.931 231 N CB 1.019 39.522 38.487 0.027 0.000 1.122 231 N HN 0.400 nan 8.380 nan 0.000 0.508 232 P HA -0.047 nan 4.420 nan 0.000 0.229 232 P C 0.037 177.365 177.300 0.047 0.000 1.160 232 P CA 0.167 63.300 63.100 0.055 0.000 0.777 232 P CB 0.221 31.962 31.700 0.068 0.000 0.814 233 N N 1.284 120.009 118.700 0.041 0.000 2.294 233 N HA -0.018 4.722 4.740 -0.001 0.000 0.263 233 N C 0.953 176.485 175.510 0.037 0.000 1.281 233 N CA 0.397 53.467 53.050 0.034 0.000 0.846 233 N CB 0.490 38.992 38.487 0.025 0.000 1.061 233 N HN -0.110 nan 8.380 nan 0.000 0.478 234 V N 0.760 120.696 119.914 0.037 0.000 3.502 234 V HA 0.535 4.654 4.120 -0.001 0.000 0.288 234 V C 1.039 177.154 176.094 0.035 0.000 1.461 234 V CA 0.450 62.777 62.300 0.044 0.000 1.029 234 V CB -0.145 31.712 31.823 0.057 0.000 0.843 234 V HN 0.504 nan 8.190 nan 0.000 0.438 235 G N -0.092 108.717 108.800 0.015 0.000 2.606 235 G HA2 0.737 4.697 3.960 -0.001 0.000 0.262 235 G HA3 0.737 4.697 3.960 -0.001 0.000 0.262 235 G C -0.042 174.871 174.900 0.022 0.000 1.394 235 G CA -0.340 44.751 45.100 -0.015 0.000 1.044 235 G HN 1.265 nan 8.290 nan 0.000 0.553 236 G N -2.332 106.480 108.800 0.020 0.000 2.387 236 G HA2 0.484 4.443 3.960 -0.001 0.000 0.294 236 G HA3 0.484 4.443 3.960 -0.001 0.000 0.294 236 G C -2.050 172.899 174.900 0.083 0.000 1.509 236 G CA -0.674 44.464 45.100 0.064 0.000 0.806 236 G HN 0.803 nan 8.290 nan 0.000 0.546 237 F N 0.812 120.733 119.950 -0.048 0.000 2.480 237 F HA 0.864 5.390 4.527 -0.001 0.000 0.329 237 F C 0.277 176.040 175.800 -0.062 0.000 1.091 237 F CA -0.238 57.706 58.000 -0.093 0.000 0.972 237 F CB 2.179 41.131 39.000 -0.080 0.000 1.150 237 F HN 0.846 nan 8.300 nan 0.000 0.467 238 G N 3.956 112.116 108.800 -1.068 0.000 2.672 238 G HA2 0.591 4.551 3.960 -0.001 0.000 0.292 238 G HA3 0.591 4.551 3.960 -0.001 0.000 0.292 238 G C -2.120 172.173 174.900 -1.011 0.000 1.375 238 G CA -0.813 43.812 45.100 -0.793 0.000 0.890 238 G HN 0.670 nan 8.290 nan 0.000 0.476 239 Q N -1.130 118.343 119.800 -0.546 0.000 2.484 239 Q HA 0.777 5.116 4.340 -0.001 0.000 0.285 239 Q C -0.765 175.194 176.000 -0.068 0.000 1.097 239 Q CA -1.028 54.579 55.803 -0.327 0.000 0.802 239 Q CB 2.802 31.420 28.738 -0.201 0.000 1.444 239 Q HN 0.941 nan 8.270 nan 0.000 0.429 240 A N 0.821 123.686 122.820 0.074 0.000 2.609 240 A HA 0.685 5.005 4.320 -0.001 0.000 0.291 240 A C -1.813 175.859 177.584 0.147 0.000 1.096 240 A CA -0.551 51.559 52.037 0.121 0.000 0.684 240 A CB 2.220 21.323 19.000 0.171 0.000 1.282 240 A HN 0.700 nan 8.150 nan 0.000 0.412 241 E N 0.198 120.452 120.200 0.091 0.000 2.275 241 E HA 0.624 4.973 4.350 -0.001 0.000 0.270 241 E C -0.931 175.657 176.600 -0.021 0.000 0.882 241 E CA -0.277 56.155 56.400 0.053 0.000 0.758 241 E CB 2.087 31.851 29.700 0.106 0.000 1.195 241 E HN 0.764 nan 8.360 nan 0.000 0.419 242 T N 2.184 116.683 114.554 -0.092 0.000 2.669 242 T HA 0.549 4.899 4.350 -0.001 0.000 0.283 242 T C -1.627 172.987 174.700 -0.142 0.000 1.019 242 T CA -0.408 61.637 62.100 -0.092 0.000 1.039 242 T CB 1.345 70.170 68.868 -0.071 0.000 1.374 242 T HN 0.647 nan 8.240 nan 0.000 0.523 243 E N 0.024 120.155 120.200 -0.115 0.000 2.445 243 E HA 0.755 5.105 4.350 -0.001 0.000 0.279 243 E C -1.520 175.016 176.600 -0.107 0.000 1.018 243 E CA -0.989 55.339 56.400 -0.121 0.000 0.816 243 E CB 2.195 31.837 29.700 -0.097 0.000 1.356 243 E HN 0.626 nan 8.360 nan 0.000 0.462 244 I N 0.736 121.245 120.570 -0.101 0.000 2.841 244 I HA 0.372 4.542 4.170 -0.001 0.000 0.298 244 I C -1.782 174.317 176.117 -0.030 0.000 1.304 244 I CA -1.082 60.158 61.300 -0.100 0.000 1.019 244 I CB 2.211 40.106 38.000 -0.175 0.000 1.282 244 I HN 0.481 nan 8.210 nan 0.000 0.432 245 V N 6.660 126.560 119.914 -0.024 0.000 2.435 245 V HA 0.341 4.460 4.120 -0.001 0.000 0.290 245 V C -0.346 175.804 176.094 0.094 0.000 1.030 245 V CA -0.643 61.670 62.300 0.022 0.000 0.881 245 V CB 1.592 33.409 31.823 -0.010 0.000 0.983 245 V HN 0.457 nan 8.190 nan 0.000 0.445 246 L N 5.980 127.322 121.223 0.199 0.000 2.312 246 L HA 0.371 4.711 4.340 -0.001 0.000 0.287 246 L C 0.417 177.438 176.870 0.250 0.000 1.091 246 L CA 0.427 55.421 54.840 0.257 0.000 0.846 246 L CB 0.594 42.870 42.059 0.362 0.000 1.219 246 L HN 0.684 nan 8.230 nan 0.000 0.439 247 Q N 3.447 123.344 119.800 0.162 0.000 2.395 247 Q HA 0.050 4.390 4.340 -0.001 0.000 0.271 247 Q C -0.065 176.017 176.000 0.136 0.000 1.026 247 Q CA 0.521 56.389 55.803 0.108 0.000 0.900 247 Q CB 0.518 29.277 28.738 0.035 0.000 1.266 247 Q HN 0.629 nan 8.270 nan 0.000 0.430 248 N N 3.196 121.835 118.700 -0.102 0.000 2.817 248 N HA 0.220 4.960 4.740 -0.001 0.000 0.234 248 N C -2.256 173.099 175.510 -0.258 0.000 1.066 248 N CA -1.572 51.175 53.050 -0.505 0.000 0.926 248 N CB 0.677 38.591 38.487 -0.956 0.000 1.176 248 N HN 0.382 nan 8.380 nan 0.000 0.506 249 P HA 0.019 nan 4.420 nan 0.000 0.264 249 P C 0.410 177.655 177.300 -0.093 0.000 1.183 249 P CA -0.115 62.939 63.100 -0.077 0.000 0.763 249 P CB 1.187 32.870 31.700 -0.028 0.000 0.807 250 A N 5.790 128.567 122.820 -0.071 0.000 3.282 250 A HA -0.104 4.215 4.320 -0.001 0.000 0.169 250 A C 1.179 178.733 177.584 -0.050 0.000 0.727 250 A CA 0.835 52.834 52.037 -0.063 0.000 1.213 250 A CB -0.621 18.352 19.000 -0.044 0.000 0.810 250 A HN 0.626 nan 8.150 nan 0.000 0.513 251 R N 0.000 120.480 120.500 -0.034 0.000 2.786 251 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 251 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 251 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535