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 1ehf_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ATALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.606 177.584 0.037 0.000 1.274 5 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 5 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 6 P HA 0.445 nan 4.420 nan 0.000 0.278 6 P C 0.026 177.462 177.300 0.226 0.000 1.238 6 P CA 0.001 63.202 63.100 0.168 0.000 0.794 6 P CB 1.137 32.973 31.700 0.228 0.000 0.955 7 S N 1.652 117.467 115.700 0.192 0.000 2.560 7 S HA 0.257 4.725 4.470 -0.003 0.000 0.284 7 S C -0.230 174.496 174.600 0.212 0.000 1.327 7 S CA 0.173 58.471 58.200 0.163 0.000 1.055 7 S CB -0.399 62.866 63.200 0.108 0.000 0.868 7 S HN 0.486 nan 8.310 nan 0.000 0.506 8 F N 4.076 123.981 119.950 -0.076 0.000 2.588 8 F HA 0.526 5.052 4.527 -0.003 0.000 0.310 8 F C -2.412 173.301 175.800 -0.144 0.000 1.082 8 F CA -2.176 55.650 58.000 -0.290 0.000 0.929 8 F CB 1.593 40.321 39.000 -0.454 0.000 1.254 8 F HN 0.342 nan 8.300 nan 0.000 0.455 9 P HA 0.129 nan 4.420 nan 0.000 0.270 9 P C -0.782 175.919 177.300 -0.998 0.000 1.223 9 P CA 0.269 62.194 63.100 -1.958 0.000 0.785 9 P CB 0.622 31.664 31.700 -1.097 0.000 0.923 10 F N -0.504 118.966 119.950 -0.800 0.000 2.375 10 F HA 0.238 4.763 4.527 -0.003 0.000 0.313 10 F C 1.479 177.106 175.800 -0.288 0.000 1.176 10 F CA -0.547 57.234 58.000 -0.366 0.000 1.142 10 F CB 0.695 39.493 39.000 -0.338 0.000 1.275 10 F HN 0.158 nan 8.300 nan 0.000 0.544 11 S N 0.560 116.272 115.700 0.020 0.000 2.525 11 S HA 0.386 4.854 4.470 -0.003 0.000 0.290 11 S C -0.286 174.284 174.600 -0.049 0.000 1.152 11 S CA -0.922 57.256 58.200 -0.037 0.000 1.072 11 S CB 1.077 64.255 63.200 -0.038 0.000 1.027 11 S HN 0.385 nan 8.310 nan 0.000 0.500 12 R N 1.185 121.657 120.500 -0.047 0.000 2.640 12 R HA 0.109 4.447 4.340 -0.003 0.000 0.270 12 R C 1.358 177.617 176.300 -0.067 0.000 1.024 12 R CA 0.110 56.179 56.100 -0.052 0.000 1.085 12 R CB 0.112 30.378 30.300 -0.055 0.000 0.963 12 R HN 0.775 nan 8.270 nan 0.000 0.426 13 A N 1.942 124.719 122.820 -0.071 0.000 1.978 13 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 13 A C 0.710 178.257 177.584 -0.063 0.000 1.170 13 A CA 1.814 53.809 52.037 -0.069 0.000 0.636 13 A CB -0.139 18.825 19.000 -0.061 0.000 0.810 13 A HN 0.828 nan 8.150 nan 0.000 0.448 14 S N -5.493 110.159 115.700 -0.079 0.000 2.636 14 S HA 0.500 4.968 4.470 -0.003 0.000 0.266 14 S C 1.055 175.541 174.600 -0.191 0.000 1.147 14 S CA 0.169 58.313 58.200 -0.094 0.000 0.815 14 S CB 0.572 63.732 63.200 -0.068 0.000 1.119 14 S HN 1.146 nan 8.310 nan 0.000 0.470 15 G N 1.515 110.158 108.800 -0.263 0.000 2.732 15 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.222 15 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.222 15 G C -0.653 173.607 174.900 -1.066 0.000 1.203 15 G CA 1.889 46.571 45.100 -0.697 0.000 0.780 15 G HN 0.736 nan 8.290 nan 0.000 0.621 16 P HA 0.230 nan 4.420 nan 0.000 0.261 16 P C 0.172 177.444 177.300 -0.048 0.000 1.268 16 P CA 0.235 63.120 63.100 -0.357 0.000 0.833 16 P CB 0.515 32.176 31.700 -0.064 0.000 1.231 17 E N 0.979 121.110 120.200 -0.114 0.000 2.227 17 E HA 0.401 4.749 4.350 -0.003 0.000 0.268 17 E C -2.463 174.106 176.600 -0.051 0.000 0.990 17 E CA -2.482 53.878 56.400 -0.067 0.000 0.856 17 E CB 1.019 30.688 29.700 -0.053 0.000 1.159 17 E HN 0.078 nan 8.360 nan 0.000 0.401 18 P HA 0.219 nan 4.420 nan 0.000 0.278 18 P C -2.648 174.663 177.300 0.018 0.000 1.258 18 P CA -1.757 61.369 63.100 0.044 0.000 0.811 18 P CB -0.157 31.602 31.700 0.099 0.000 1.063 19 P HA -0.023 nan 4.420 nan 0.000 0.265 19 P C 0.420 177.604 177.300 -0.192 0.000 1.187 19 P CA 0.459 63.464 63.100 -0.159 0.000 0.766 19 P CB 0.140 31.657 31.700 -0.304 0.000 0.820 20 A N 3.138 125.837 122.820 -0.203 0.000 2.066 20 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 20 A C 1.821 179.276 177.584 -0.215 0.000 1.157 20 A CA 1.296 53.238 52.037 -0.159 0.000 0.670 20 A CB -0.877 18.041 19.000 -0.136 0.000 0.804 20 A HN 0.509 nan 8.150 nan 0.000 0.453 21 E N -0.166 119.776 120.200 -0.430 0.000 2.085 21 E HA -0.178 4.171 4.350 -0.003 0.000 0.194 21 E C 1.457 177.949 176.600 -0.181 0.000 0.994 21 E CA 1.550 57.650 56.400 -0.500 0.000 0.801 21 E CB -0.524 28.447 29.700 -1.215 0.000 0.743 21 E HN 0.772 nan 8.360 nan 0.000 0.453 22 F N 0.677 120.644 119.950 0.029 0.000 2.091 22 F HA -0.298 4.227 4.527 -0.003 0.000 0.299 22 F C 2.475 178.300 175.800 0.042 0.000 1.103 22 F CA 0.573 58.627 58.000 0.089 0.000 1.228 22 F CB -0.407 38.663 39.000 0.118 0.000 0.984 22 F HN 0.092 nan 8.300 nan 0.000 0.477 23 A N 0.544 123.485 122.820 0.202 0.000 1.908 23 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 23 A C 2.203 179.831 177.584 0.074 0.000 1.181 23 A CA 1.704 53.809 52.037 0.112 0.000 0.627 23 A CB -0.530 18.510 19.000 0.066 0.000 0.818 23 A HN 0.284 nan 8.150 nan 0.000 0.445 24 K N -0.208 120.218 120.400 0.043 0.000 2.057 24 K HA -0.041 4.278 4.320 -0.003 0.000 0.207 24 K C 1.926 178.552 176.600 0.043 0.000 1.049 24 K CA 1.227 57.525 56.287 0.019 0.000 0.931 24 K CB -0.551 31.934 32.500 -0.025 0.000 0.714 24 K HN 0.512 nan 8.250 nan 0.000 0.440 25 L N 0.745 122.016 121.223 0.082 0.000 2.056 25 L HA -0.085 4.253 4.340 -0.003 0.000 0.207 25 L C 2.734 179.663 176.870 0.100 0.000 1.078 25 L CA 0.962 55.868 54.840 0.109 0.000 0.749 25 L CB -0.349 41.825 42.059 0.191 0.000 0.901 25 L HN 0.150 nan 8.230 nan 0.000 0.433 26 R N -0.147 120.419 120.500 0.109 0.000 2.127 26 R HA -0.164 4.174 4.340 -0.003 0.000 0.238 26 R C 2.212 178.541 176.300 0.048 0.000 1.134 26 R CA 1.469 57.615 56.100 0.076 0.000 0.975 26 R CB -0.284 30.063 30.300 0.078 0.000 0.865 26 R HN 0.372 nan 8.270 nan 0.000 0.447 27 A N -0.362 122.485 122.820 0.044 0.000 2.030 27 A HA -0.055 4.263 4.320 -0.003 0.000 0.215 27 A C 1.922 179.520 177.584 0.022 0.000 1.164 27 A CA 1.425 53.478 52.037 0.027 0.000 0.697 27 A CB 0.095 19.108 19.000 0.021 0.000 0.827 27 A HN 0.444 nan 8.150 nan 0.000 0.457 28 T N -5.233 109.339 114.554 0.029 0.000 2.954 28 T HA 0.228 4.576 4.350 -0.003 0.000 0.252 28 T C 0.281 175.002 174.700 0.034 0.000 0.983 28 T CA 0.420 62.535 62.100 0.025 0.000 0.941 28 T CB -0.193 68.686 68.868 0.018 0.000 1.141 28 T HN 0.310 nan 8.240 nan 0.000 0.500 29 N N 1.466 120.195 118.700 0.049 0.000 2.700 29 N HA 0.221 4.960 4.740 -0.003 0.000 0.242 29 N C -2.402 173.159 175.510 0.084 0.000 1.541 29 N CA -1.380 51.709 53.050 0.066 0.000 0.764 29 N CB 1.702 40.231 38.487 0.070 0.000 1.319 29 N HN -0.008 nan 8.380 nan 0.000 0.518 30 P HA -0.097 nan 4.420 nan 0.000 0.216 30 P C 0.115 177.461 177.300 0.077 0.000 1.150 30 P CA 1.080 64.217 63.100 0.062 0.000 0.843 30 P CB 0.466 32.183 31.700 0.027 0.000 0.787 31 V N 0.461 120.430 119.914 0.091 0.000 2.380 31 V HA 0.346 4.464 4.120 -0.003 0.000 0.286 31 V C 0.222 176.487 176.094 0.285 0.000 1.015 31 V CA -0.384 62.001 62.300 0.140 0.000 0.834 31 V CB 1.241 33.078 31.823 0.024 0.000 1.009 31 V HN 0.204 nan 8.190 nan 0.000 0.428 32 S N 3.706 119.598 115.700 0.320 0.000 2.697 32 S HA 0.704 5.172 4.470 -0.003 0.000 0.289 32 S C -1.053 173.584 174.600 0.062 0.000 1.149 32 S CA -1.020 57.336 58.200 0.259 0.000 0.850 32 S CB 2.196 65.479 63.200 0.138 0.000 1.151 32 S HN 0.532 nan 8.310 nan 0.000 0.491 33 Q N 0.587 120.254 119.800 -0.223 0.000 2.241 33 Q HA 0.640 4.978 4.340 -0.003 0.000 0.254 33 Q C -0.610 175.259 176.000 -0.218 0.000 0.917 33 Q CA -0.878 54.647 55.803 -0.463 0.000 0.919 33 Q CB 1.819 30.140 28.738 -0.696 0.000 1.237 33 Q HN 0.702 nan 8.270 nan 0.000 0.434 34 V N -0.808 118.973 119.914 -0.222 0.000 2.864 34 V HA 0.597 4.715 4.120 -0.003 0.000 0.314 34 V C -0.785 175.252 176.094 -0.094 0.000 1.073 34 V CA -1.123 61.118 62.300 -0.098 0.000 0.956 34 V CB 1.944 33.679 31.823 -0.146 0.000 1.023 34 V HN 0.645 nan 8.190 nan 0.000 0.435 35 K N 2.814 123.209 120.400 -0.008 0.000 2.213 35 K HA 0.608 4.926 4.320 -0.003 0.000 0.270 35 K C -0.851 175.773 176.600 0.041 0.000 1.002 35 K CA -0.656 55.623 56.287 -0.013 0.000 0.868 35 K CB 1.208 33.704 32.500 -0.006 0.000 1.093 35 K HN 0.801 nan 8.250 nan 0.000 0.454 36 L N 4.669 125.904 121.223 0.019 0.000 2.454 36 L HA 0.204 4.542 4.340 -0.003 0.000 0.256 36 L C 1.692 178.602 176.870 0.068 0.000 1.136 36 L CA -0.651 54.244 54.840 0.093 0.000 0.804 36 L CB 0.130 42.242 42.059 0.088 0.000 1.181 36 L HN 0.764 nan 8.230 nan 0.000 0.469 37 F N 0.800 120.753 119.950 0.005 0.000 2.184 37 F HA -0.265 4.261 4.527 -0.003 0.000 0.301 37 F C 1.601 177.402 175.800 0.002 0.000 1.076 37 F CA 1.411 59.411 58.000 0.000 0.000 1.295 37 F CB -0.845 38.154 39.000 -0.003 0.000 1.026 37 F HN 0.641 nan 8.300 nan 0.000 0.494 38 D N -1.100 118.636 120.400 -1.107 0.000 2.340 38 D HA 0.237 4.876 4.640 -0.003 0.000 0.220 38 D C 1.917 177.997 176.300 -0.367 0.000 1.039 38 D CA 0.560 54.040 54.000 -0.867 0.000 0.866 38 D CB -0.147 40.039 40.800 -1.023 0.000 0.913 38 D HN 0.577 nan 8.370 nan 0.000 0.523 39 G N 0.149 108.806 108.800 -0.238 0.000 2.217 39 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.246 39 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.246 39 G C 0.492 175.320 174.900 -0.121 0.000 0.990 39 G CA 0.310 45.327 45.100 -0.137 0.000 0.627 39 G HN 0.798 nan 8.290 nan 0.000 0.522 40 S N 0.254 115.868 115.700 -0.143 0.000 2.600 40 S HA 0.744 5.212 4.470 -0.003 0.000 0.265 40 S C 0.393 174.929 174.600 -0.107 0.000 1.325 40 S CA -0.417 57.716 58.200 -0.111 0.000 1.002 40 S CB 1.610 64.750 63.200 -0.100 0.000 0.921 40 S HN 0.717 nan 8.310 nan 0.000 0.554 41 L N 0.867 122.014 121.223 -0.126 0.000 2.334 41 L HA 0.872 5.210 4.340 -0.003 0.000 0.270 41 L C 0.168 176.912 176.870 -0.210 0.000 1.018 41 L CA -0.927 53.803 54.840 -0.184 0.000 0.811 41 L CB 1.633 43.545 42.059 -0.245 0.000 1.271 41 L HN 0.966 nan 8.230 nan 0.000 0.443 42 A N 0.320 122.971 122.820 -0.281 0.000 2.606 42 A HA 0.617 4.935 4.320 -0.003 0.000 0.293 42 A C -2.318 175.061 177.584 -0.342 0.000 1.082 42 A CA -0.532 51.354 52.037 -0.252 0.000 0.685 42 A CB 0.851 19.750 19.000 -0.169 0.000 1.284 42 A HN 0.647 nan 8.150 nan 0.000 0.408 43 W N 0.914 122.143 121.300 -0.119 0.000 2.335 43 W HA 0.528 5.186 4.660 -0.003 0.000 0.306 43 W C -0.113 176.308 176.519 -0.163 0.000 1.216 43 W CA 0.010 57.289 57.345 -0.109 0.000 1.237 43 W CB 1.470 30.888 29.460 -0.070 0.000 1.243 43 W HN 0.542 nan 8.180 nan 0.000 0.493 44 L N 5.827 127.081 121.223 0.052 0.000 2.272 44 L HA 0.570 4.908 4.340 -0.003 0.000 0.289 44 L C -0.718 176.173 176.870 0.036 0.000 1.032 44 L CA -0.562 54.226 54.840 -0.086 0.000 0.810 44 L CB 0.785 42.714 42.059 -0.216 0.000 1.205 44 L HN 0.149 nan 8.230 nan 0.000 0.422 45 V N 4.679 124.588 119.914 -0.008 0.000 2.394 45 V HA 0.393 4.511 4.120 -0.003 0.000 0.282 45 V C 0.983 177.052 176.094 -0.042 0.000 1.031 45 V CA 0.284 62.584 62.300 0.001 0.000 0.881 45 V CB 1.135 32.955 31.823 -0.005 0.000 0.982 45 V HN 0.934 nan 8.190 nan 0.000 0.451 46 T N 0.546 115.092 114.554 -0.014 0.000 2.971 46 T HA 0.247 4.596 4.350 -0.003 0.000 0.252 46 T C 0.597 175.275 174.700 -0.037 0.000 1.022 46 T CA -0.217 61.854 62.100 -0.048 0.000 0.980 46 T CB 0.308 69.209 68.868 0.056 0.000 1.044 46 T HN 0.361 nan 8.240 nan 0.000 0.501 47 K N 1.800 122.193 120.400 -0.012 0.000 2.143 47 K HA 0.234 4.552 4.320 -0.003 0.000 0.272 47 K C 0.869 177.473 176.600 0.007 0.000 1.001 47 K CA -0.584 55.707 56.287 0.008 0.000 0.915 47 K CB 0.994 33.496 32.500 0.005 0.000 1.047 47 K HN 0.165 nan 8.250 nan 0.000 0.458 48 H N 4.533 123.564 119.070 -0.064 0.000 2.289 48 H HA -0.224 4.330 4.556 -0.003 0.000 0.294 48 H C 1.547 176.806 175.328 -0.115 0.000 1.095 48 H CA 2.759 58.754 56.048 -0.089 0.000 1.256 48 H CB 0.498 30.197 29.762 -0.105 0.000 1.359 48 H HN 0.617 nan 8.280 nan 0.000 0.487 49 K N -0.009 120.436 120.400 0.076 0.000 2.032 49 K HA -0.150 4.168 4.320 -0.003 0.000 0.209 49 K C 1.687 178.277 176.600 -0.016 0.000 1.048 49 K CA 1.917 58.218 56.287 0.024 0.000 0.927 49 K CB -0.133 32.376 32.500 0.014 0.000 0.712 49 K HN 0.196 nan 8.250 nan 0.000 0.441 50 D N 1.092 121.479 120.400 -0.021 0.000 2.144 50 D HA -0.082 4.556 4.640 -0.003 0.000 0.200 50 D C 2.171 178.488 176.300 0.030 0.000 0.978 50 D CA 0.930 54.937 54.000 0.012 0.000 0.833 50 D CB -0.172 40.615 40.800 -0.021 0.000 0.961 50 D HN 0.083 nan 8.370 nan 0.000 0.470 51 V N 0.627 120.496 119.914 -0.074 0.000 2.407 51 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 51 V C 2.632 178.648 176.094 -0.131 0.000 1.055 51 V CA 1.153 63.386 62.300 -0.113 0.000 1.049 51 V CB -0.404 31.305 31.823 -0.189 0.000 0.662 51 V HN 0.286 nan 8.190 nan 0.000 0.455 52 C N -0.702 118.445 119.300 -0.255 0.000 2.435 52 C HA -0.129 4.329 4.460 -0.003 0.000 0.279 52 C C 2.533 177.559 174.990 0.060 0.000 1.321 52 C CA 1.011 59.855 59.018 -0.290 0.000 1.752 52 C CB -1.171 26.230 27.740 -0.565 0.000 1.959 52 C HN 0.680 nan 8.230 nan 0.000 0.500 53 F N 1.287 121.208 119.950 -0.048 0.000 2.084 53 F HA -0.123 4.403 4.527 -0.002 0.000 0.296 53 F C 2.244 178.051 175.800 0.012 0.000 1.111 53 F CA 1.768 59.768 58.000 0.001 0.000 1.224 53 F CB -0.378 38.605 39.000 -0.029 0.000 0.991 53 F HN -0.010 nan 8.300 nan 0.000 0.471 54 V N 0.791 120.709 119.914 0.008 0.000 2.392 54 V HA -0.332 3.786 4.120 -0.003 0.000 0.249 54 V C 2.712 178.743 176.094 -0.104 0.000 1.059 54 V CA 1.818 64.068 62.300 -0.084 0.000 1.051 54 V CB -1.528 30.300 31.823 0.009 0.000 0.658 54 V HN 0.514 nan 8.190 nan 0.000 0.455 55 A N 0.233 123.043 122.820 -0.016 0.000 2.067 55 A HA -0.167 4.152 4.320 -0.003 0.000 0.219 55 A C 2.292 179.900 177.584 0.039 0.000 1.158 55 A CA 2.253 54.323 52.037 0.056 0.000 0.661 55 A CB -0.522 18.601 19.000 0.204 0.000 0.801 55 A HN 0.661 nan 8.150 nan 0.000 0.452 56 T N -4.469 110.073 114.554 -0.021 0.000 2.975 56 T HA 0.244 4.592 4.350 -0.003 0.000 0.257 56 T C 0.798 175.393 174.700 -0.174 0.000 1.003 56 T CA 0.576 62.644 62.100 -0.054 0.000 0.932 56 T CB -0.342 68.539 68.868 0.022 0.000 1.087 56 T HN 0.221 nan 8.240 nan 0.000 0.512 57 S N 1.596 117.073 115.700 -0.371 0.000 2.515 57 S HA 0.072 4.540 4.470 -0.003 0.000 0.285 57 S C 0.989 175.469 174.600 -0.200 0.000 1.265 57 S CA -0.272 57.663 58.200 -0.442 0.000 1.079 57 S CB 0.356 63.094 63.200 -0.771 0.000 0.877 57 S HN 0.494 nan 8.310 nan 0.000 0.493 58 E N 3.390 123.516 120.200 -0.124 0.000 2.516 58 E HA -0.021 4.327 4.350 -0.003 0.000 0.199 58 E C 1.148 177.725 176.600 -0.038 0.000 1.069 58 E CA 0.521 56.888 56.400 -0.055 0.000 0.876 58 E CB 0.158 29.842 29.700 -0.028 0.000 0.843 58 E HN 0.633 nan 8.360 nan 0.000 0.530 59 K N 0.220 120.587 120.400 -0.055 0.000 2.404 59 K HA 0.161 4.479 4.320 -0.003 0.000 0.194 59 K C 0.151 176.740 176.600 -0.018 0.000 1.023 59 K CA 0.117 56.392 56.287 -0.021 0.000 1.094 59 K CB 0.499 32.998 32.500 -0.002 0.000 0.841 59 K HN 0.027 nan 8.250 nan 0.000 0.523 60 L N -0.031 121.167 121.223 -0.041 0.000 2.334 60 L HA 0.373 4.711 4.340 -0.003 0.000 0.273 60 L C -0.135 176.735 176.870 0.001 0.000 1.013 60 L CA -0.809 54.017 54.840 -0.023 0.000 0.816 60 L CB 1.905 43.928 42.059 -0.060 0.000 1.278 60 L HN -0.160 nan 8.230 nan 0.000 0.431 61 S N 0.132 115.854 115.700 0.036 0.000 2.542 61 S HA 0.412 4.880 4.470 -0.003 0.000 0.293 61 S C 0.164 174.826 174.600 0.103 0.000 1.089 61 S CA -0.659 57.574 58.200 0.056 0.000 0.961 61 S CB 1.863 65.102 63.200 0.064 0.000 1.062 61 S HN 0.663 nan 8.310 nan 0.000 0.483 62 K N 1.600 122.028 120.400 0.047 0.000 2.354 62 K HA 0.212 4.531 4.320 -0.003 0.000 0.194 62 K C -0.177 176.368 176.600 -0.092 0.000 1.038 62 K CA 0.167 56.478 56.287 0.040 0.000 1.052 62 K CB 0.447 32.848 32.500 -0.166 0.000 0.861 62 K HN 0.469 nan 8.250 nan 0.000 0.535 63 V N 2.834 122.707 119.914 -0.068 0.000 2.458 63 V HA -0.035 4.084 4.120 -0.003 0.000 0.287 63 V C 1.198 177.108 176.094 -0.306 0.000 1.009 63 V CA 0.571 62.788 62.300 -0.139 0.000 1.091 63 V CB 0.361 32.158 31.823 -0.043 0.000 0.960 63 V HN 0.246 nan 8.190 nan 0.000 0.476 64 R N 2.364 122.557 120.500 -0.512 0.000 2.323 64 R HA -0.035 4.303 4.340 -0.003 0.000 0.198 64 R C 1.810 177.953 176.300 -0.262 0.000 0.988 64 R CA 0.913 56.583 56.100 -0.716 0.000 1.041 64 R CB -0.138 29.712 30.300 -0.749 0.000 0.926 64 R HN 0.924 nan 8.270 nan 0.000 0.476 65 T N -2.266 112.204 114.554 -0.140 0.000 3.129 65 T HA 0.143 4.491 4.350 -0.003 0.000 0.251 65 T C 0.769 175.467 174.700 -0.003 0.000 1.117 65 T CA -0.204 61.865 62.100 -0.050 0.000 1.034 65 T CB 0.146 68.992 68.868 -0.036 0.000 0.968 65 T HN -0.013 nan 8.240 nan 0.000 0.526 66 R N 2.030 122.537 120.500 0.012 0.000 2.340 66 R HA 0.297 4.635 4.340 -0.003 0.000 0.300 66 R C 0.147 176.508 176.300 0.102 0.000 1.069 66 R CA -0.369 55.768 56.100 0.062 0.000 0.984 66 R CB 0.744 31.096 30.300 0.086 0.000 1.003 66 R HN 0.432 nan 8.270 nan 0.000 0.459 67 Q N 0.700 120.548 119.800 0.079 0.000 2.337 67 Q HA 0.139 4.477 4.340 -0.003 0.000 0.270 67 Q C 0.651 176.710 176.000 0.098 0.000 1.002 67 Q CA 1.219 57.071 55.803 0.082 0.000 0.888 67 Q CB 0.706 29.476 28.738 0.053 0.000 1.222 67 Q HN 0.902 nan 8.270 nan 0.000 0.400 68 G N 3.326 112.187 108.800 0.102 0.000 2.201 68 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.212 68 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.212 68 G C -0.248 174.709 174.900 0.095 0.000 0.994 68 G CA -0.215 44.933 45.100 0.080 0.000 0.644 68 G HN 0.645 nan 8.290 nan 0.000 0.508 69 F N 4.079 124.046 119.950 0.028 0.000 2.578 69 F HA 0.469 4.994 4.527 -0.002 0.000 0.376 69 F C -1.182 174.643 175.800 0.042 0.000 1.085 69 F CA -1.240 56.778 58.000 0.030 0.000 1.260 69 F CB 0.859 39.874 39.000 0.025 0.000 1.095 69 F HN -0.020 nan 8.300 nan 0.000 0.573 70 P HA 0.007 nan 4.420 nan 0.000 0.249 70 P C -1.058 176.182 177.300 -0.100 0.000 1.737 70 P CA 0.094 63.015 63.100 -0.297 0.000 1.128 70 P CB 0.067 31.558 31.700 -0.348 0.000 1.942 71 E N 2.128 122.432 120.200 0.174 0.000 2.259 71 E HA 0.139 4.487 4.350 -0.003 0.000 0.281 71 E C 1.162 177.926 176.600 0.273 0.000 1.037 71 E CA -0.408 56.156 56.400 0.275 0.000 0.854 71 E CB 1.440 31.344 29.700 0.340 0.000 1.051 71 E HN 0.424 nan 8.360 nan 0.000 0.409 72 L N 1.199 122.505 121.223 0.138 0.000 2.567 72 L HA 0.037 4.376 4.340 -0.003 0.000 0.225 72 L C 0.936 177.673 176.870 -0.222 0.000 1.119 72 L CA 0.180 55.074 54.840 0.089 0.000 0.871 72 L CB -0.087 41.995 42.059 0.038 0.000 1.036 72 L HN 0.347 nan 8.230 nan 0.000 0.459 73 S N -2.316 113.062 115.700 -0.535 0.000 2.638 73 S HA 0.634 5.102 4.470 -0.003 0.000 0.274 73 S C 0.536 174.462 174.600 -1.124 0.000 1.157 73 S CA -0.239 57.345 58.200 -1.027 0.000 0.826 73 S CB 1.933 64.863 63.200 -0.450 0.000 1.139 73 S HN -0.063 nan 8.310 nan 0.000 0.474 74 A N 1.767 124.008 122.820 -0.966 0.000 1.902 74 A HA -0.024 4.294 4.320 -0.003 0.000 0.217 74 A C 2.276 179.794 177.584 -0.110 0.000 1.181 74 A CA 2.338 54.203 52.037 -0.286 0.000 0.623 74 A CB -1.650 17.309 19.000 -0.069 0.000 0.818 74 A HN 1.514 nan 8.150 nan 0.000 0.443 75 S N -0.397 115.219 115.700 -0.139 0.000 2.383 75 S HA 0.008 4.477 4.470 -0.003 0.000 0.227 75 S C 2.018 176.596 174.600 -0.037 0.000 1.026 75 S CA 1.126 59.289 58.200 -0.062 0.000 0.981 75 S CB -1.143 62.021 63.200 -0.061 0.000 0.818 75 S HN 0.694 nan 8.310 nan 0.000 0.472 76 G N 1.695 110.457 108.800 -0.064 0.000 2.432 76 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.219 76 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.219 76 G C 1.451 176.382 174.900 0.052 0.000 1.135 76 G CA 0.856 45.956 45.100 -0.001 0.000 0.767 76 G HN 0.547 nan 8.290 nan 0.000 0.550 77 K N -0.111 120.335 120.400 0.075 0.000 2.097 77 K HA -0.060 4.258 4.320 -0.003 0.000 0.205 77 K C 2.724 179.367 176.600 0.073 0.000 1.050 77 K CA 1.162 57.524 56.287 0.125 0.000 0.938 77 K CB -0.043 32.587 32.500 0.216 0.000 0.718 77 K HN 0.408 nan 8.250 nan 0.000 0.442 78 Q N -0.383 119.446 119.800 0.049 0.000 2.049 78 Q HA -0.048 4.291 4.340 -0.003 0.000 0.198 78 Q C 2.057 178.069 176.000 0.020 0.000 0.971 78 Q CA 1.337 57.159 55.803 0.032 0.000 0.833 78 Q CB -0.133 28.619 28.738 0.024 0.000 0.896 78 Q HN 0.288 nan 8.270 nan 0.000 0.434 79 A N 1.266 124.095 122.820 0.016 0.000 2.076 79 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 79 A C 2.222 179.803 177.584 -0.004 0.000 1.160 79 A CA 1.442 53.486 52.037 0.010 0.000 0.653 79 A CB -0.688 18.320 19.000 0.014 0.000 0.801 79 A HN 0.389 nan 8.150 nan 0.000 0.455 80 A N -0.255 122.560 122.820 -0.007 0.000 2.168 80 A HA -0.031 4.287 4.320 -0.003 0.000 0.215 80 A C 1.862 179.425 177.584 -0.035 0.000 1.152 80 A CA 1.375 53.388 52.037 -0.041 0.000 0.716 80 A CB -0.286 18.690 19.000 -0.040 0.000 0.794 80 A HN 0.578 nan 8.150 nan 0.000 0.465 81 K N -0.035 120.358 120.400 -0.011 0.000 2.459 81 K HA 0.325 4.643 4.320 -0.003 0.000 0.193 81 K C 0.850 177.445 176.600 -0.008 0.000 1.030 81 K CA 0.372 56.655 56.287 -0.007 0.000 1.026 81 K CB 0.010 32.512 32.500 0.004 0.000 0.809 81 K HN 0.424 nan 8.250 nan 0.000 0.504 82 A N 1.884 124.698 122.820 -0.010 0.000 2.272 82 A HA 0.162 4.480 4.320 -0.003 0.000 0.275 82 A C -0.273 177.306 177.584 -0.008 0.000 1.096 82 A CA -0.470 51.563 52.037 -0.006 0.000 0.822 82 A CB 0.301 19.299 19.000 -0.003 0.000 1.088 82 A HN 0.126 nan 8.150 nan 0.000 0.495 83 K N 1.114 121.514 120.400 -0.000 0.000 2.416 83 K HA 0.222 4.540 4.320 -0.003 0.000 0.283 83 K C -2.147 174.457 176.600 0.006 0.000 1.037 83 K CA -1.019 55.272 56.287 0.006 0.000 0.995 83 K CB 0.229 32.738 32.500 0.014 0.000 0.938 83 K HN 0.524 nan 8.250 nan 0.000 0.475 84 P HA 0.136 nan 4.420 nan 0.000 0.281 84 P C -0.748 176.568 177.300 0.026 0.000 1.249 84 P CA -0.480 62.620 63.100 0.000 0.000 0.810 84 P CB 1.292 32.984 31.700 -0.014 0.000 1.008 85 T N -1.900 112.654 114.554 0.001 0.000 2.893 85 T HA 0.339 4.687 4.350 -0.003 0.000 0.279 85 T C 1.240 175.959 174.700 0.033 0.000 0.991 85 T CA -0.599 61.505 62.100 0.007 0.000 0.950 85 T CB 0.078 68.886 68.868 -0.100 0.000 1.223 85 T HN 0.362 nan 8.240 nan 0.000 0.585 86 F N -0.361 119.653 119.950 0.107 0.000 2.307 86 F HA 0.012 4.537 4.527 -0.003 0.000 0.301 86 F C 2.073 178.057 175.800 0.306 0.000 1.076 86 F CA 0.578 58.686 58.000 0.180 0.000 1.383 86 F CB -1.273 37.772 39.000 0.075 0.000 1.055 86 F HN 0.288 nan 8.300 nan 0.000 0.526 87 V N 1.223 121.003 119.914 -0.223 0.000 2.594 87 V HA -0.208 3.910 4.120 -0.003 0.000 0.253 87 V C 1.019 177.165 176.094 0.086 0.000 1.069 87 V CA 2.421 64.706 62.300 -0.025 0.000 1.082 87 V CB -0.541 31.151 31.823 -0.219 0.000 0.680 87 V HN 0.400 nan 8.190 nan 0.000 0.469 88 D N -0.282 120.145 120.400 0.044 0.000 2.501 88 D HA 0.287 4.926 4.640 -0.003 0.000 0.226 88 D C 0.275 176.605 176.300 0.049 0.000 1.198 88 D CA 0.133 54.124 54.000 -0.015 0.000 0.830 88 D CB 0.356 41.098 40.800 -0.096 0.000 1.014 88 D HN 0.442 nan 8.370 nan 0.000 0.496 89 M N 0.179 119.904 119.600 0.208 0.000 2.598 89 M HA 0.305 4.783 4.480 -0.003 0.000 0.317 89 M C -0.218 176.232 176.300 0.250 0.000 1.201 89 M CA -0.719 54.710 55.300 0.216 0.000 0.971 89 M CB 1.897 34.663 32.600 0.277 0.000 1.657 89 M HN -0.322 nan 8.290 nan 0.000 0.470 90 D N 1.008 121.513 120.400 0.176 0.000 2.384 90 D HA 0.532 5.170 4.640 -0.003 0.000 0.250 90 D C -2.475 173.921 176.300 0.161 0.000 1.029 90 D CA -1.363 52.730 54.000 0.155 0.000 0.990 90 D CB 0.865 41.718 40.800 0.089 0.000 1.175 90 D HN 0.175 nan 8.370 nan 0.000 0.532 91 P HA 0.155 nan 4.420 nan 0.000 0.272 91 P C -1.872 175.473 177.300 0.076 0.000 1.223 91 P CA -0.831 62.336 63.100 0.112 0.000 0.784 91 P CB 0.161 31.908 31.700 0.078 0.000 0.923 92 P HA 0.077 nan 4.420 nan 0.000 0.257 92 P C 0.714 178.066 177.300 0.087 0.000 1.241 92 P CA 0.603 63.739 63.100 0.060 0.000 0.816 92 P CB 0.377 32.090 31.700 0.022 0.000 1.150 93 E N -0.529 119.731 120.200 0.101 0.000 2.085 93 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 93 E C 2.100 178.814 176.600 0.189 0.000 0.994 93 E CA 1.024 57.506 56.400 0.136 0.000 0.801 93 E CB -1.029 28.745 29.700 0.124 0.000 0.743 93 E HN 0.474 nan 8.360 nan 0.000 0.453 94 H N 0.012 119.139 119.070 0.096 0.000 2.252 94 H HA -0.171 4.383 4.556 -0.003 0.000 0.292 94 H C 1.681 177.007 175.328 -0.004 0.000 1.082 94 H CA 1.829 57.924 56.048 0.077 0.000 1.229 94 H CB 0.041 29.802 29.762 -0.003 0.000 1.353 94 H HN 0.119 nan 8.280 nan 0.000 0.488 95 M N 0.167 119.612 119.600 -0.258 0.000 2.319 95 M HA -0.127 4.351 4.480 -0.003 0.000 0.265 95 M C 2.249 178.436 176.300 -0.189 0.000 1.068 95 M CA 1.011 56.104 55.300 -0.345 0.000 1.118 95 M CB -1.318 31.177 32.600 -0.175 0.000 1.395 95 M HN 0.505 nan 8.290 nan 0.000 0.435 96 H N -0.148 118.844 119.070 -0.130 0.000 2.387 96 H HA -0.175 4.379 4.556 -0.003 0.000 0.299 96 H C 1.942 177.211 175.328 -0.098 0.000 1.090 96 H CA 1.912 57.909 56.048 -0.084 0.000 1.332 96 H CB 0.290 30.034 29.762 -0.030 0.000 1.386 96 H HN 0.513 nan 8.280 nan 0.000 0.516 97 Q N 0.268 119.980 119.800 -0.147 0.000 2.226 97 Q HA -0.062 4.276 4.340 -0.003 0.000 0.199 97 Q C 2.611 178.389 176.000 -0.370 0.000 0.945 97 Q CA 0.265 55.968 55.803 -0.166 0.000 0.861 97 Q CB 0.206 29.004 28.738 0.100 0.000 0.953 97 Q HN 0.298 nan 8.270 nan 0.000 0.490 98 R N -0.092 120.002 120.500 -0.677 0.000 2.105 98 R HA -0.095 4.243 4.340 -0.003 0.000 0.239 98 R C 2.030 177.965 176.300 -0.607 0.000 1.135 98 R CA 1.841 57.242 56.100 -1.165 0.000 0.967 98 R CB -0.158 29.383 30.300 -1.264 0.000 0.861 98 R HN 0.126 nan 8.270 nan 0.000 0.442 99 S N 0.539 115.990 115.700 -0.414 0.000 2.440 99 S HA -0.134 4.334 4.470 -0.003 0.000 0.238 99 S C 1.692 176.171 174.600 -0.202 0.000 1.010 99 S CA 1.438 59.483 58.200 -0.259 0.000 0.972 99 S CB -0.116 62.960 63.200 -0.206 0.000 0.774 99 S HN 0.387 nan 8.310 nan 0.000 0.501 100 M N 0.674 120.139 119.600 -0.225 0.000 2.296 100 M HA -0.020 4.459 4.480 -0.003 0.000 0.265 100 M C 1.618 177.875 176.300 -0.070 0.000 1.064 100 M CA 0.977 56.192 55.300 -0.141 0.000 1.109 100 M CB -0.206 32.316 32.600 -0.130 0.000 1.396 100 M HN 0.366 nan 8.290 nan 0.000 0.430 101 V N -5.040 114.831 119.914 -0.071 0.000 3.432 101 V HA 0.216 4.334 4.120 -0.003 0.000 0.298 101 V C 1.254 177.448 176.094 0.168 0.000 1.464 101 V CA -0.106 62.234 62.300 0.066 0.000 1.046 101 V CB -0.269 31.652 31.823 0.163 0.000 0.887 101 V HN 0.242 nan 8.190 nan 0.000 0.441 102 E N 1.489 121.716 120.200 0.045 0.000 2.106 102 E HA -0.066 4.282 4.350 -0.003 0.000 0.192 102 E C -0.453 176.229 176.600 0.138 0.000 0.984 102 E CA 1.618 58.093 56.400 0.125 0.000 0.806 102 E CB -0.807 28.877 29.700 -0.026 0.000 0.750 102 E HN 0.539 nan 8.360 nan 0.000 0.458 103 P HA -0.228 nan 4.420 nan 0.000 0.219 103 P C 1.104 178.356 177.300 -0.079 0.000 1.158 103 P CA 1.831 64.916 63.100 -0.026 0.000 0.895 103 P CB -0.135 31.538 31.700 -0.045 0.000 0.792 104 T N -2.111 112.330 114.554 -0.190 0.000 2.962 104 T HA -0.061 4.288 4.350 -0.003 0.000 0.270 104 T C 0.857 175.233 174.700 -0.541 0.000 1.088 104 T CA 1.009 62.845 62.100 -0.441 0.000 1.127 104 T CB -0.682 67.759 68.868 -0.713 0.000 0.883 104 T HN 0.095 nan 8.240 nan 0.000 0.493 105 F N 1.434 121.394 119.950 0.016 0.000 2.695 105 F HA 0.226 4.751 4.527 -0.003 0.000 0.303 105 F C 1.536 177.379 175.800 0.072 0.000 1.091 105 F CA -0.737 57.292 58.000 0.047 0.000 1.300 105 F CB -0.624 38.405 39.000 0.049 0.000 1.071 105 F HN -0.007 nan 8.300 nan 0.000 0.578 106 T N -1.887 112.741 114.554 0.123 0.000 2.856 106 T HA 0.084 4.432 4.350 -0.003 0.000 0.306 106 T C -1.594 173.060 174.700 -0.076 0.000 1.062 106 T CA -1.377 60.741 62.100 0.030 0.000 1.083 106 T CB 1.225 70.079 68.868 -0.024 0.000 0.984 106 T HN -0.160 nan 8.240 nan 0.000 0.542 107 P HA -0.116 nan 4.420 nan 0.000 0.216 107 P C 1.484 178.697 177.300 -0.144 0.000 1.153 107 P CA 1.192 64.082 63.100 -0.351 0.000 0.858 107 P CB 0.074 31.494 31.700 -0.466 0.000 0.789 108 E N -0.160 119.974 120.200 -0.110 0.000 2.072 108 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 108 E C 1.963 178.535 176.600 -0.048 0.000 0.985 108 E CA 1.472 57.832 56.400 -0.067 0.000 0.801 108 E CB -1.072 28.593 29.700 -0.058 0.000 0.750 108 E HN 0.071 nan 8.360 nan 0.000 0.452 109 A N -0.046 122.744 122.820 -0.050 0.000 1.930 109 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 109 A C 2.446 180.011 177.584 -0.031 0.000 1.175 109 A CA 1.515 53.523 52.037 -0.049 0.000 0.627 109 A CB -0.615 18.342 19.000 -0.071 0.000 0.815 109 A HN 0.209 nan 8.150 nan 0.000 0.443 110 V N 0.097 120.004 119.914 -0.011 0.000 2.427 110 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 110 V C 2.385 178.495 176.094 0.027 0.000 1.051 110 V CA 2.119 64.435 62.300 0.027 0.000 1.048 110 V CB -0.574 31.294 31.823 0.075 0.000 0.666 110 V HN 0.517 nan 8.190 nan 0.000 0.456 111 K N 0.248 120.650 120.400 0.004 0.000 2.097 111 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 111 K C 1.802 178.410 176.600 0.013 0.000 1.050 111 K CA 1.693 57.984 56.287 0.007 0.000 0.938 111 K CB -0.278 32.216 32.500 -0.011 0.000 0.718 111 K HN 0.567 nan 8.250 nan 0.000 0.442 112 N N 0.412 119.115 118.700 0.004 0.000 2.457 112 N HA -0.087 4.651 4.740 -0.003 0.000 0.180 112 N C 1.284 176.812 175.510 0.029 0.000 1.050 112 N CA 0.082 53.137 53.050 0.007 0.000 0.906 112 N CB 0.148 38.629 38.487 -0.010 0.000 0.968 112 N HN -0.029 nan 8.380 nan 0.000 0.445 113 L N 0.793 122.042 121.223 0.043 0.000 2.509 113 L HA 0.058 4.397 4.340 -0.003 0.000 0.222 113 L C 2.107 179.053 176.870 0.127 0.000 1.123 113 L CA 0.758 55.656 54.840 0.097 0.000 0.856 113 L CB -0.195 41.922 42.059 0.097 0.000 0.985 113 L HN 0.015 nan 8.230 nan 0.000 0.456 114 Q N 0.812 120.659 119.800 0.078 0.000 2.062 114 Q HA -0.200 4.138 4.340 -0.003 0.000 0.209 114 Q C -0.653 175.383 176.000 0.059 0.000 0.996 114 Q CA 2.592 58.433 55.803 0.062 0.000 0.859 114 Q CB -1.459 27.306 28.738 0.045 0.000 0.920 114 Q HN 0.260 nan 8.270 nan 0.000 0.415 115 P HA -0.159 nan 4.420 nan 0.000 0.216 115 P C 0.874 178.223 177.300 0.082 0.000 1.150 115 P CA 1.369 64.506 63.100 0.062 0.000 0.837 115 P CB -0.357 31.380 31.700 0.062 0.000 0.786 116 Y N 0.114 120.425 120.300 0.018 0.000 2.200 116 Y HA -0.142 4.406 4.550 -0.003 0.000 0.290 116 Y C 2.070 177.993 175.900 0.038 0.000 1.137 116 Y CA 1.319 59.435 58.100 0.027 0.000 1.163 116 Y CB -0.746 37.727 38.460 0.022 0.000 0.988 116 Y HN -0.212 nan 8.280 nan 0.000 0.518 117 I N 0.391 120.855 120.570 -0.176 0.000 2.226 117 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 117 I C 2.467 178.479 176.117 -0.175 0.000 1.100 117 I CA 1.668 62.826 61.300 -0.236 0.000 1.374 117 I CB -0.450 37.523 38.000 -0.044 0.000 1.057 117 I HN 0.279 nan 8.210 nan 0.000 0.413 118 Q N 1.239 120.989 119.800 -0.083 0.000 2.084 118 Q HA -0.240 4.099 4.340 -0.003 0.000 0.202 118 Q C 2.238 178.200 176.000 -0.064 0.000 0.978 118 Q CA 1.758 57.531 55.803 -0.050 0.000 0.844 118 Q CB -0.272 28.457 28.738 -0.016 0.000 0.898 118 Q HN 0.305 nan 8.270 nan 0.000 0.426 119 R N -1.064 119.392 120.500 -0.074 0.000 2.091 119 R HA -0.125 4.213 4.340 -0.003 0.000 0.238 119 R C 1.952 178.210 176.300 -0.071 0.000 1.136 119 R CA 2.000 58.069 56.100 -0.051 0.000 0.959 119 R CB -0.491 29.803 30.300 -0.009 0.000 0.856 119 R HN 0.298 nan 8.270 nan 0.000 0.437 120 T N 0.079 114.523 114.554 -0.184 0.000 2.746 120 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 120 T C 1.762 176.433 174.700 -0.048 0.000 1.039 120 T CA 1.416 63.430 62.100 -0.142 0.000 1.142 120 T CB -0.072 68.597 68.868 -0.332 0.000 0.866 120 T HN 0.049 nan 8.240 nan 0.000 0.444 121 V N 1.781 121.663 119.914 -0.053 0.000 2.379 121 V HA -0.128 3.991 4.120 -0.003 0.000 0.245 121 V C 2.339 178.476 176.094 0.071 0.000 1.044 121 V CA 1.567 63.900 62.300 0.055 0.000 1.036 121 V CB -0.509 31.343 31.823 0.048 0.000 0.664 121 V HN 0.388 nan 8.190 nan 0.000 0.453 122 D N 0.241 120.638 120.400 -0.004 0.000 2.104 122 D HA -0.168 4.470 4.640 -0.003 0.000 0.194 122 D C 1.924 178.215 176.300 -0.016 0.000 0.994 122 D CA 1.514 55.490 54.000 -0.039 0.000 0.830 122 D CB -0.376 40.399 40.800 -0.042 0.000 0.959 122 D HN 0.387 nan 8.370 nan 0.000 0.452 123 D N 0.134 120.547 120.400 0.023 0.000 2.123 123 D HA -0.097 4.541 4.640 -0.003 0.000 0.196 123 D C 2.312 178.661 176.300 0.082 0.000 0.992 123 D CA 0.420 54.455 54.000 0.057 0.000 0.833 123 D CB -0.315 40.542 40.800 0.094 0.000 0.954 123 D HN 0.226 nan 8.370 nan 0.000 0.455 124 L N 0.023 121.311 121.223 0.108 0.000 2.156 124 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 124 L C 2.443 179.381 176.870 0.113 0.000 1.095 124 L CA 0.417 55.343 54.840 0.143 0.000 0.770 124 L CB -0.128 42.034 42.059 0.172 0.000 0.914 124 L HN 0.031 nan 8.230 nan 0.000 0.439 125 L N -0.571 120.667 121.223 0.026 0.000 2.109 125 L HA -0.175 4.163 4.340 -0.003 0.000 0.207 125 L C 2.587 179.408 176.870 -0.082 0.000 1.086 125 L CA 0.806 55.554 54.840 -0.153 0.000 0.760 125 L CB -0.293 41.538 42.059 -0.380 0.000 0.910 125 L HN 0.229 nan 8.230 nan 0.000 0.437 126 E N 0.452 120.615 120.200 -0.062 0.000 2.106 126 E HA -0.244 4.104 4.350 -0.003 0.000 0.192 126 E C 2.121 178.745 176.600 0.041 0.000 0.984 126 E CA 1.451 57.837 56.400 -0.023 0.000 0.806 126 E CB -0.041 29.648 29.700 -0.019 0.000 0.750 126 E HN 0.398 nan 8.360 nan 0.000 0.458 127 Q N -0.622 119.211 119.800 0.056 0.000 2.167 127 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 127 Q C 2.190 178.235 176.000 0.074 0.000 0.970 127 Q CA 1.516 57.364 55.803 0.076 0.000 0.855 127 Q CB -0.134 28.660 28.738 0.095 0.000 0.911 127 Q HN 0.377 nan 8.270 nan 0.000 0.438 128 M N 0.188 119.820 119.600 0.054 0.000 2.200 128 M HA -0.159 4.319 4.480 -0.003 0.000 0.265 128 M C 2.150 178.479 176.300 0.048 0.000 1.066 128 M CA 1.218 56.519 55.300 0.002 0.000 1.127 128 M CB 0.091 32.612 32.600 -0.132 0.000 1.379 128 M HN -0.013 nan 8.290 nan 0.000 0.420 129 K N 0.445 120.943 120.400 0.163 0.000 1.984 129 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 129 K C 1.903 178.632 176.600 0.213 0.000 1.046 129 K CA 2.066 58.524 56.287 0.284 0.000 0.934 129 K CB -0.451 32.216 32.500 0.278 0.000 0.717 129 K HN 0.585 nan 8.250 nan 0.000 0.438 130 Q N 0.678 120.559 119.800 0.135 0.000 2.197 130 Q HA -0.233 4.105 4.340 -0.003 0.000 0.207 130 Q C 1.930 177.990 176.000 0.100 0.000 0.984 130 Q CA 1.906 57.770 55.803 0.102 0.000 0.869 130 Q CB -0.285 28.497 28.738 0.074 0.000 0.906 130 Q HN 0.239 nan 8.270 nan 0.000 0.426 131 K N 0.850 121.317 120.400 0.112 0.000 2.167 131 K HA 0.026 4.344 4.320 -0.003 0.000 0.203 131 K C 0.800 177.465 176.600 0.108 0.000 1.052 131 K CA 0.904 57.249 56.287 0.098 0.000 0.956 131 K CB -0.245 32.311 32.500 0.094 0.000 0.735 131 K HN 0.395 nan 8.250 nan 0.000 0.451 132 G N 0.049 108.962 108.800 0.189 0.000 2.749 132 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.242 132 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.242 132 G C 0.171 175.064 174.900 -0.012 0.000 1.364 132 G CA -0.211 44.974 45.100 0.141 0.000 0.888 132 G HN 0.657 nan 8.290 nan 0.000 0.566 133 C N -2.670 116.456 119.300 -0.290 0.000 3.061 133 C HA 0.842 5.300 4.460 -0.003 0.000 0.249 133 C C 2.047 176.889 174.990 -0.247 0.000 2.060 133 C CA 0.198 59.014 59.018 -0.336 0.000 1.649 133 C CB -0.248 27.078 27.740 -0.690 0.000 3.268 133 C HN 2.110 nan 8.230 nan 0.000 0.457 134 A N 1.741 124.467 122.820 -0.156 0.000 2.019 134 A HA -0.075 4.244 4.320 -0.003 0.000 0.219 134 A C 1.753 179.284 177.584 -0.088 0.000 1.164 134 A CA 1.653 53.623 52.037 -0.112 0.000 0.644 134 A CB -0.348 18.611 19.000 -0.068 0.000 0.805 134 A HN 0.695 nan 8.150 nan 0.000 0.449 135 N N -0.353 118.300 118.700 -0.078 0.000 2.251 135 N HA 0.338 5.076 4.740 -0.003 0.000 0.217 135 N C 0.499 175.970 175.510 -0.065 0.000 1.124 135 N CA 1.024 54.039 53.050 -0.058 0.000 0.843 135 N CB 0.785 39.249 38.487 -0.038 0.000 1.024 135 N HN 0.598 nan 8.380 nan 0.000 0.501 136 G N 1.155 109.900 108.800 -0.093 0.000 2.354 136 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.582 136 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.582 136 G C -3.180 171.654 174.900 -0.111 0.000 1.316 136 G CA -1.032 44.013 45.100 -0.090 0.000 0.995 136 G HN -0.096 nan 8.290 nan 0.000 0.573 137 P HA 0.499 nan 4.420 nan 0.000 0.272 137 P C 0.208 177.482 177.300 -0.043 0.000 1.230 137 P CA -0.027 63.022 63.100 -0.085 0.000 0.788 137 P CB 1.364 33.027 31.700 -0.062 0.000 0.949 138 V N -2.362 117.548 119.914 -0.006 0.000 2.864 138 V HA 0.492 4.611 4.120 -0.003 0.000 0.314 138 V C -0.262 175.847 176.094 0.026 0.000 1.073 138 V CA -1.093 61.223 62.300 0.026 0.000 0.956 138 V CB 1.669 33.539 31.823 0.078 0.000 1.023 138 V HN 0.364 nan 8.190 nan 0.000 0.435 139 D N 2.809 123.219 120.400 0.018 0.000 2.338 139 D HA 0.121 4.759 4.640 -0.003 0.000 0.255 139 D C 0.935 177.249 176.300 0.024 0.000 1.237 139 D CA -0.166 53.841 54.000 0.012 0.000 0.883 139 D CB 1.114 41.916 40.800 0.003 0.000 1.087 139 D HN 0.650 nan 8.370 nan 0.000 0.485 140 L N 4.651 125.891 121.223 0.027 0.000 2.127 140 L HA -0.160 4.179 4.340 -0.003 0.000 0.211 140 L C 1.589 178.503 176.870 0.072 0.000 1.089 140 L CA 1.210 56.080 54.840 0.050 0.000 0.757 140 L CB -0.196 41.892 42.059 0.049 0.000 0.899 140 L HN 0.342 nan 8.230 nan 0.000 0.434 141 V N 0.246 120.179 119.914 0.031 0.000 2.244 141 V HA -0.298 3.820 4.120 -0.003 0.000 0.244 141 V C 2.622 178.710 176.094 -0.010 0.000 1.042 141 V CA 2.099 64.402 62.300 0.006 0.000 1.006 141 V CB -0.581 31.235 31.823 -0.011 0.000 0.641 141 V HN 0.444 nan 8.190 nan 0.000 0.446 142 K N -0.163 120.234 120.400 -0.005 0.000 2.032 142 K HA -0.221 4.097 4.320 -0.003 0.000 0.209 142 K C 2.034 178.631 176.600 -0.005 0.000 1.048 142 K CA 1.751 58.032 56.287 -0.010 0.000 0.927 142 K CB -0.076 32.424 32.500 -0.000 0.000 0.712 142 K HN 0.423 nan 8.250 nan 0.000 0.441 143 E N -1.078 119.137 120.200 0.026 0.000 2.358 143 E HA -0.092 4.257 4.350 -0.003 0.000 0.195 143 E C 1.189 177.853 176.600 0.108 0.000 1.010 143 E CA 0.738 57.167 56.400 0.048 0.000 0.856 143 E CB 0.148 29.877 29.700 0.048 0.000 0.795 143 E HN 0.352 nan 8.360 nan 0.000 0.504 144 F N -0.504 119.380 119.950 -0.111 0.000 2.157 144 F HA 0.354 4.879 4.527 -0.003 0.000 0.277 144 F C 1.884 177.597 175.800 -0.144 0.000 0.904 144 F CA 0.668 58.586 58.000 -0.138 0.000 1.121 144 F CB -0.455 38.467 39.000 -0.130 0.000 1.195 144 F HN -0.114 nan 8.300 nan 0.000 0.726 145 A N 0.822 123.541 122.820 -0.169 0.000 1.933 145 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 145 A C 1.938 179.375 177.584 -0.246 0.000 1.175 145 A CA 2.025 53.915 52.037 -0.246 0.000 0.628 145 A CB -0.973 17.991 19.000 -0.059 0.000 0.814 145 A HN 0.485 nan 8.150 nan 0.000 0.444 146 L N 0.466 121.576 121.223 -0.189 0.000 2.049 146 L HA 0.054 4.392 4.340 -0.003 0.000 0.203 146 L C -0.771 175.948 176.870 -0.251 0.000 1.074 146 L CA 2.043 56.782 54.840 -0.169 0.000 0.749 146 L CB -0.994 41.003 42.059 -0.105 0.000 0.907 146 L HN 0.181 nan 8.230 nan 0.000 0.439 147 P HA -0.106 nan 4.420 nan 0.000 0.220 147 P C 1.985 178.868 177.300 -0.694 0.000 1.148 147 P CA 1.255 63.926 63.100 -0.715 0.000 0.803 147 P CB 0.006 31.136 31.700 -0.950 0.000 0.782 148 V N 2.663 122.250 119.914 -0.545 0.000 2.220 148 V HA -0.150 3.969 4.120 -0.003 0.000 0.246 148 V C 0.052 176.008 176.094 -0.230 0.000 1.049 148 V CA 3.244 65.284 62.300 -0.434 0.000 1.003 148 V CB -2.498 28.957 31.823 -0.614 0.000 0.634 148 V HN 0.196 nan 8.190 nan 0.000 0.444 149 P HA -0.074 nan 4.420 nan 0.000 0.217 149 P C 1.877 179.147 177.300 -0.051 0.000 1.151 149 P CA 1.656 64.702 63.100 -0.089 0.000 0.828 149 P CB -0.086 31.562 31.700 -0.087 0.000 0.788 150 S N -0.368 115.289 115.700 -0.071 0.000 2.351 150 S HA -0.194 4.274 4.470 -0.003 0.000 0.220 150 S C 2.087 176.849 174.600 0.270 0.000 1.035 150 S CA 1.312 59.516 58.200 0.007 0.000 1.031 150 S CB -1.526 61.725 63.200 0.084 0.000 0.928 150 S HN 0.272 nan 8.310 nan 0.000 0.433 151 Y N 0.982 121.340 120.300 0.098 0.000 2.207 151 Y HA -0.126 4.422 4.550 -0.003 0.000 0.287 151 Y C 2.362 178.385 175.900 0.206 0.000 1.156 151 Y CA 0.544 58.745 58.100 0.168 0.000 1.182 151 Y CB -0.358 38.164 38.460 0.104 0.000 0.979 151 Y HN 0.208 nan 8.280 nan 0.000 0.521 152 I N -0.704 120.052 120.570 0.310 0.000 2.163 152 I HA -0.307 3.862 4.170 -0.003 0.000 0.240 152 I C 2.298 178.571 176.117 0.260 0.000 1.081 152 I CA 1.063 62.554 61.300 0.319 0.000 1.353 152 I CB -0.252 37.862 38.000 0.190 0.000 1.054 152 I HN 0.184 nan 8.210 nan 0.000 0.407 153 I N 0.071 120.730 120.570 0.147 0.000 2.252 153 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 153 I C 2.276 178.466 176.117 0.123 0.000 1.102 153 I CA 1.690 63.047 61.300 0.095 0.000 1.385 153 I CB -0.468 37.522 38.000 -0.018 0.000 1.064 153 I HN 0.144 nan 8.210 nan 0.000 0.414 154 Y N 0.148 120.528 120.300 0.132 0.000 2.145 154 Y HA -0.302 4.246 4.550 -0.003 0.000 0.286 154 Y C 2.595 178.557 175.900 0.103 0.000 1.145 154 Y CA 1.758 59.921 58.100 0.106 0.000 1.148 154 Y CB -0.596 37.910 38.460 0.076 0.000 0.981 154 Y HN 0.115 nan 8.280 nan 0.000 0.507 155 T N 0.700 115.431 114.554 0.296 0.000 2.746 155 T HA -0.197 4.152 4.350 -0.003 0.000 0.267 155 T C 1.918 176.672 174.700 0.089 0.000 1.039 155 T CA 1.239 63.449 62.100 0.182 0.000 1.142 155 T CB -0.472 68.531 68.868 0.225 0.000 0.866 155 T HN 0.251 nan 8.240 nan 0.000 0.444 156 L N 0.246 121.522 121.223 0.090 0.000 2.093 156 L HA -0.017 4.321 4.340 -0.003 0.000 0.208 156 L C 2.425 179.323 176.870 0.046 0.000 1.085 156 L CA 1.071 55.918 54.840 0.011 0.000 0.755 156 L CB -0.479 41.584 42.059 0.007 0.000 0.904 156 L HN 0.284 nan 8.230 nan 0.000 0.435 157 L N -0.802 120.494 121.223 0.122 0.000 2.093 157 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 157 L C 1.522 178.469 176.870 0.128 0.000 1.085 157 L CA 1.261 56.189 54.840 0.147 0.000 0.755 157 L CB -0.360 41.830 42.059 0.217 0.000 0.904 157 L HN 0.524 nan 8.230 nan 0.000 0.435 158 G N -1.432 107.447 108.800 0.132 0.000 2.321 158 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.174 158 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.174 158 G C -0.010 174.968 174.900 0.130 0.000 1.008 158 G CA -0.356 44.806 45.100 0.103 0.000 0.739 158 G HN -0.017 nan 8.290 nan 0.000 0.502 159 V N 3.426 123.444 119.914 0.175 0.000 2.572 159 V HA 0.376 4.495 4.120 -0.003 0.000 0.291 159 V C -0.984 175.172 176.094 0.104 0.000 1.039 159 V CA -0.749 61.648 62.300 0.161 0.000 1.055 159 V CB 1.078 32.937 31.823 0.060 0.000 0.969 159 V HN 0.295 nan 8.190 nan 0.000 0.482 160 P HA 0.098 nan 4.420 nan 0.000 0.275 160 P C 0.719 178.064 177.300 0.075 0.000 1.228 160 P CA -0.392 62.767 63.100 0.099 0.000 0.786 160 P CB 0.758 32.516 31.700 0.096 0.000 0.927 161 F N 3.991 123.921 119.950 -0.034 0.000 2.045 161 F HA -0.341 4.184 4.527 -0.003 0.000 0.297 161 F C 1.746 177.487 175.800 -0.099 0.000 1.114 161 F CA 2.355 60.311 58.000 -0.073 0.000 1.207 161 F CB -1.226 37.749 39.000 -0.042 0.000 0.964 161 F HN 0.337 nan 8.300 nan 0.000 0.486 162 N N -0.222 118.425 118.700 -0.088 0.000 2.348 162 N HA -0.176 4.562 4.740 -0.003 0.000 0.185 162 N C 0.807 176.181 175.510 -0.226 0.000 1.019 162 N CA 1.253 54.187 53.050 -0.194 0.000 0.880 162 N CB -0.187 38.310 38.487 0.017 0.000 0.965 162 N HN 0.372 nan 8.380 nan 0.000 0.437 163 D N -0.272 120.013 120.400 -0.190 0.000 2.350 163 D HA 0.079 4.717 4.640 -0.003 0.000 0.213 163 D C 1.727 177.844 176.300 -0.304 0.000 1.031 163 D CA 0.038 53.927 54.000 -0.185 0.000 0.861 163 D CB 0.094 40.828 40.800 -0.110 0.000 0.926 163 D HN 0.238 nan 8.370 nan 0.000 0.520 164 L N 0.737 121.714 121.223 -0.410 0.000 1.990 164 L HA -0.213 4.126 4.340 -0.003 0.000 0.213 164 L C 2.459 179.175 176.870 -0.257 0.000 1.072 164 L CA 1.500 56.061 54.840 -0.465 0.000 0.755 164 L CB -0.372 41.185 42.059 -0.836 0.000 0.889 164 L HN 0.059 nan 8.230 nan 0.000 0.432 165 E N -0.566 119.505 120.200 -0.214 0.000 2.085 165 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 165 E C 2.199 178.813 176.600 0.023 0.000 0.994 165 E CA 1.641 58.043 56.400 0.004 0.000 0.801 165 E CB -0.228 29.468 29.700 -0.007 0.000 0.743 165 E HN 0.467 nan 8.360 nan 0.000 0.453 166 Y N 0.775 120.999 120.300 -0.128 0.000 2.163 166 Y HA -0.161 4.388 4.550 -0.003 0.000 0.288 166 Y C 1.990 177.813 175.900 -0.129 0.000 1.136 166 Y CA 1.574 59.607 58.100 -0.111 0.000 1.147 166 Y CB -0.063 38.319 38.460 -0.130 0.000 0.987 166 Y HN 0.020 nan 8.280 nan 0.000 0.509 167 L N -0.773 120.292 121.223 -0.265 0.000 2.131 167 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 167 L C 2.305 179.119 176.870 -0.093 0.000 1.092 167 L CA 1.680 56.277 54.840 -0.405 0.000 0.759 167 L CB -0.831 40.685 42.059 -0.905 0.000 0.903 167 L HN 0.249 nan 8.230 nan 0.000 0.435 168 T N -1.074 113.513 114.554 0.055 0.000 2.746 168 T HA -0.262 4.087 4.350 -0.003 0.000 0.267 168 T C 1.840 176.569 174.700 0.047 0.000 1.039 168 T CA 1.430 63.669 62.100 0.231 0.000 1.142 168 T CB -0.115 68.928 68.868 0.292 0.000 0.866 168 T HN 0.378 nan 8.240 nan 0.000 0.444 169 Q N 0.251 120.018 119.800 -0.056 0.000 2.084 169 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 169 Q C 2.285 178.195 176.000 -0.151 0.000 0.978 169 Q CA 1.127 56.869 55.803 -0.102 0.000 0.844 169 Q CB -0.023 28.639 28.738 -0.125 0.000 0.898 169 Q HN 0.366 nan 8.270 nan 0.000 0.426 170 Q N 0.558 120.193 119.800 -0.275 0.000 2.084 170 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 170 Q C 1.725 177.680 176.000 -0.075 0.000 0.978 170 Q CA 1.594 57.256 55.803 -0.234 0.000 0.844 170 Q CB -0.576 27.939 28.738 -0.371 0.000 0.898 170 Q HN 0.426 nan 8.270 nan 0.000 0.426 171 N N 0.680 119.373 118.700 -0.011 0.000 2.223 171 N HA -0.109 4.629 4.740 -0.003 0.000 0.185 171 N C 1.489 176.991 175.510 -0.012 0.000 1.016 171 N CA 1.365 54.431 53.050 0.027 0.000 0.863 171 N CB -0.105 38.419 38.487 0.061 0.000 0.983 171 N HN 0.208 nan 8.380 nan 0.000 0.429 172 A N 0.493 123.299 122.820 -0.023 0.000 1.898 172 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 172 A C 2.258 179.826 177.584 -0.027 0.000 1.181 172 A CA 1.060 53.079 52.037 -0.030 0.000 0.620 172 A CB -0.755 18.227 19.000 -0.031 0.000 0.819 172 A HN 0.371 nan 8.150 nan 0.000 0.442 173 I N -0.654 119.897 120.570 -0.032 0.000 2.335 173 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 173 I C 2.700 178.811 176.117 -0.010 0.000 1.129 173 I CA 1.239 62.525 61.300 -0.024 0.000 1.402 173 I CB -0.321 37.659 38.000 -0.032 0.000 1.069 173 I HN 0.304 nan 8.210 nan 0.000 0.424 174 R N 0.237 120.735 120.500 -0.003 0.000 2.094 174 R HA -0.194 4.144 4.340 -0.003 0.000 0.239 174 R C 2.156 178.456 176.300 0.000 0.000 1.137 174 R CA 2.254 58.362 56.100 0.013 0.000 0.943 174 R CB -0.581 29.735 30.300 0.026 0.000 0.850 174 R HN 0.507 nan 8.270 nan 0.000 0.433 175 T N -2.333 112.213 114.554 -0.014 0.000 3.054 175 T HA 0.135 4.483 4.350 -0.003 0.000 0.255 175 T C 0.412 175.101 174.700 -0.018 0.000 1.035 175 T CA -0.511 61.578 62.100 -0.019 0.000 0.941 175 T CB 0.005 68.855 68.868 -0.030 0.000 1.026 175 T HN -0.066 nan 8.240 nan 0.000 0.533 176 N N 2.162 120.853 118.700 -0.017 0.000 2.412 176 N HA 0.243 4.982 4.740 -0.003 0.000 0.258 176 N C 1.502 177.005 175.510 -0.012 0.000 1.236 176 N CA 0.445 53.486 53.050 -0.015 0.000 0.882 176 N CB 0.981 39.459 38.487 -0.015 0.000 1.066 176 N HN 0.428 nan 8.380 nan 0.000 0.465 177 G N 0.615 109.409 108.800 -0.011 0.000 2.471 177 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.219 177 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.219 177 G C 1.326 176.221 174.900 -0.008 0.000 1.125 177 G CA 0.941 46.035 45.100 -0.009 0.000 0.775 177 G HN 0.601 nan 8.290 nan 0.000 0.548 178 S N -0.044 115.652 115.700 -0.007 0.000 2.489 178 S HA 0.154 4.623 4.470 -0.003 0.000 0.228 178 S C 1.232 175.829 174.600 -0.005 0.000 0.995 178 S CA 0.188 58.385 58.200 -0.005 0.000 0.934 178 S CB -0.002 63.195 63.200 -0.005 0.000 0.771 178 S HN 0.093 nan 8.310 nan 0.000 0.522 179 S N 3.146 118.842 115.700 -0.005 0.000 2.562 179 S HA 0.353 4.822 4.470 -0.003 0.000 0.281 179 S C 0.661 175.260 174.600 -0.002 0.000 1.333 179 S CA -0.157 58.041 58.200 -0.003 0.000 1.052 179 S CB 0.798 63.995 63.200 -0.004 0.000 0.884 179 S HN 0.725 nan 8.310 nan 0.000 0.506 180 T N -0.081 114.473 114.554 0.000 0.000 2.816 180 T HA 0.533 4.881 4.350 -0.003 0.000 0.282 180 T C 1.472 176.173 174.700 0.002 0.000 0.993 180 T CA -0.423 61.678 62.100 0.001 0.000 0.994 180 T CB 0.790 69.660 68.868 0.003 0.000 1.025 180 T HN 0.535 nan 8.240 nan 0.000 0.529 181 A N 0.990 123.810 122.820 0.001 0.000 1.908 181 A HA -0.103 4.215 4.320 -0.003 0.000 0.218 181 A C 2.596 180.184 177.584 0.006 0.000 1.181 181 A CA 1.457 53.495 52.037 0.002 0.000 0.627 181 A CB -0.776 18.224 19.000 0.000 0.000 0.818 181 A HN 0.905 nan 8.150 nan 0.000 0.445 182 R N -0.691 119.814 120.500 0.007 0.000 2.066 182 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 182 R C 2.228 178.536 176.300 0.012 0.000 1.131 182 R CA 1.659 57.765 56.100 0.010 0.000 0.955 182 R CB -0.329 29.977 30.300 0.010 0.000 0.851 182 R HN 0.686 nan 8.270 nan 0.000 0.432 183 E N 0.367 120.574 120.200 0.011 0.000 2.058 183 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 183 E C 2.031 178.639 176.600 0.013 0.000 0.997 183 E CA 1.382 57.789 56.400 0.011 0.000 0.801 183 E CB -0.137 29.567 29.700 0.007 0.000 0.746 183 E HN 0.360 nan 8.360 nan 0.000 0.450 184 A N 0.503 123.330 122.820 0.011 0.000 1.908 184 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 184 A C 2.276 179.876 177.584 0.028 0.000 1.181 184 A CA 1.916 53.962 52.037 0.016 0.000 0.627 184 A CB -0.722 18.284 19.000 0.011 0.000 0.818 184 A HN 0.215 nan 8.150 nan 0.000 0.445 185 S N -0.747 114.967 115.700 0.023 0.000 2.355 185 S HA -0.008 4.460 4.470 -0.003 0.000 0.222 185 S C 2.243 176.860 174.600 0.028 0.000 1.031 185 S CA 1.474 59.690 58.200 0.026 0.000 0.993 185 S CB -0.491 62.719 63.200 0.017 0.000 0.859 185 S HN 0.813 nan 8.310 nan 0.000 0.453 186 A N 1.380 124.215 122.820 0.025 0.000 1.883 186 A HA 0.080 4.398 4.320 -0.003 0.000 0.217 186 A C 2.417 180.024 177.584 0.038 0.000 1.186 186 A CA 2.024 54.079 52.037 0.029 0.000 0.624 186 A CB -1.353 17.664 19.000 0.028 0.000 0.822 186 A HN 0.703 nan 8.150 nan 0.000 0.444 187 A N -0.022 122.820 122.820 0.035 0.000 1.933 187 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 187 A C 2.091 179.718 177.584 0.071 0.000 1.175 187 A CA 1.724 53.782 52.037 0.035 0.000 0.628 187 A CB -0.721 18.286 19.000 0.011 0.000 0.814 187 A HN 0.667 nan 8.150 nan 0.000 0.444 188 N N -0.645 118.107 118.700 0.086 0.000 2.058 188 N HA -0.237 4.501 4.740 -0.003 0.000 0.191 188 N C 1.965 177.509 175.510 0.057 0.000 1.037 188 N CA 1.922 55.059 53.050 0.144 0.000 0.848 188 N CB -0.170 38.401 38.487 0.141 0.000 1.021 188 N HN 0.459 nan 8.380 nan 0.000 0.422 189 Q N 1.556 121.364 119.800 0.013 0.000 2.170 189 Q HA -0.148 4.190 4.340 -0.003 0.000 0.203 189 Q C 1.775 177.777 176.000 0.003 0.000 0.976 189 Q CA 1.732 57.517 55.803 -0.029 0.000 0.858 189 Q CB -0.389 28.342 28.738 -0.012 0.000 0.907 189 Q HN 0.547 nan 8.270 nan 0.000 0.433 190 E N -0.749 119.481 120.200 0.050 0.000 2.150 190 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 190 E C 1.708 178.387 176.600 0.132 0.000 0.985 190 E CA 0.932 57.387 56.400 0.092 0.000 0.814 190 E CB -0.137 29.627 29.700 0.106 0.000 0.752 190 E HN 0.486 nan 8.360 nan 0.000 0.466 191 L N 0.393 121.697 121.223 0.135 0.000 2.109 191 L HA -0.097 4.242 4.340 -0.003 0.000 0.207 191 L C 2.494 179.477 176.870 0.187 0.000 1.086 191 L CA 0.536 55.504 54.840 0.213 0.000 0.760 191 L CB -0.221 42.039 42.059 0.335 0.000 0.910 191 L HN 0.230 nan 8.230 nan 0.000 0.437 192 L N -0.489 120.728 121.223 -0.010 0.000 2.093 192 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 192 L C 2.199 179.068 176.870 -0.003 0.000 1.085 192 L CA 1.010 55.767 54.840 -0.138 0.000 0.755 192 L CB -0.510 41.345 42.059 -0.339 0.000 0.904 192 L HN 0.259 nan 8.230 nan 0.000 0.435 193 D N -0.874 119.546 120.400 0.034 0.000 2.117 193 D HA -0.249 4.390 4.640 -0.003 0.000 0.197 193 D C 1.900 178.252 176.300 0.087 0.000 0.987 193 D CA 1.334 55.363 54.000 0.049 0.000 0.829 193 D CB -0.227 40.608 40.800 0.058 0.000 0.961 193 D HN 0.311 nan 8.370 nan 0.000 0.460 194 Y N 1.201 121.524 120.300 0.037 0.000 2.181 194 Y HA -0.133 4.415 4.550 -0.003 0.000 0.288 194 Y C 2.208 178.138 175.900 0.051 0.000 1.146 194 Y CA 1.233 59.361 58.100 0.047 0.000 1.164 194 Y CB -0.208 38.293 38.460 0.068 0.000 0.982 194 Y HN -0.083 nan 8.280 nan 0.000 0.515 195 L N -0.545 120.829 121.223 0.253 0.000 2.141 195 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 195 L C 2.748 179.646 176.870 0.047 0.000 1.094 195 L CA 0.983 55.933 54.840 0.183 0.000 0.763 195 L CB -0.885 41.309 42.059 0.224 0.000 0.908 195 L HN 0.345 nan 8.230 nan 0.000 0.437 196 A N 0.164 122.994 122.820 0.017 0.000 1.933 196 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 196 A C 2.079 179.634 177.584 -0.049 0.000 1.175 196 A CA 1.511 53.541 52.037 -0.013 0.000 0.628 196 A CB -0.443 18.547 19.000 -0.016 0.000 0.814 196 A HN 0.245 nan 8.150 nan 0.000 0.444 197 I N -0.879 119.630 120.570 -0.102 0.000 2.202 197 I HA -0.165 4.003 4.170 -0.003 0.000 0.242 197 I C 2.243 178.265 176.117 -0.160 0.000 1.091 197 I CA 0.791 62.002 61.300 -0.149 0.000 1.368 197 I CB -0.668 37.191 38.000 -0.234 0.000 1.058 197 I HN 0.268 nan 8.210 nan 0.000 0.410 198 L N -0.209 120.892 121.223 -0.204 0.000 2.042 198 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 198 L C 2.510 179.351 176.870 -0.047 0.000 1.076 198 L CA 1.582 56.343 54.840 -0.132 0.000 0.749 198 L CB -0.579 41.435 42.059 -0.075 0.000 0.893 198 L HN 0.049 nan 8.230 nan 0.000 0.432 199 V N -0.517 119.384 119.914 -0.022 0.000 2.295 199 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 199 V C 2.572 178.658 176.094 -0.014 0.000 1.049 199 V CA 1.691 63.990 62.300 -0.001 0.000 1.024 199 V CB -0.548 31.283 31.823 0.014 0.000 0.648 199 V HN 0.455 nan 8.190 nan 0.000 0.447 200 E N -0.067 120.116 120.200 -0.028 0.000 2.058 200 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 200 E C 2.251 178.834 176.600 -0.029 0.000 0.997 200 E CA 1.586 57.970 56.400 -0.028 0.000 0.801 200 E CB -0.323 29.355 29.700 -0.036 0.000 0.746 200 E HN 0.699 nan 8.360 nan 0.000 0.450 201 Q N 0.121 119.896 119.800 -0.041 0.000 2.020 201 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 201 Q C 2.186 178.173 176.000 -0.022 0.000 0.982 201 Q CA 1.002 56.782 55.803 -0.037 0.000 0.838 201 Q CB -0.073 28.633 28.738 -0.053 0.000 0.899 201 Q HN 0.044 nan 8.270 nan 0.000 0.423 202 R N 0.518 121.008 120.500 -0.017 0.000 2.189 202 R HA -0.029 4.310 4.340 -0.003 0.000 0.223 202 R C 2.075 178.372 176.300 -0.005 0.000 1.092 202 R CA 0.706 56.802 56.100 -0.006 0.000 0.989 202 R CB -0.572 29.731 30.300 0.004 0.000 0.876 202 R HN 0.336 nan 8.270 nan 0.000 0.457 203 L N 0.048 121.268 121.223 -0.006 0.000 2.156 203 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 203 L C 2.060 178.926 176.870 -0.006 0.000 1.095 203 L CA 0.730 55.568 54.840 -0.004 0.000 0.770 203 L CB -0.054 42.003 42.059 -0.004 0.000 0.914 203 L HN -0.071 nan 8.230 nan 0.000 0.439 204 V N -0.317 119.591 119.914 -0.010 0.000 2.331 204 V HA -0.120 3.998 4.120 -0.003 0.000 0.242 204 V C 0.642 176.731 176.094 -0.009 0.000 1.034 204 V CA 1.157 63.451 62.300 -0.010 0.000 1.027 204 V CB -0.274 31.541 31.823 -0.013 0.000 0.667 204 V HN 0.499 nan 8.190 nan 0.000 0.457 205 E N 1.465 121.659 120.200 -0.010 0.000 2.460 205 E HA 0.351 4.699 4.350 -0.003 0.000 0.249 205 E C -2.987 173.609 176.600 -0.008 0.000 0.962 205 E CA -1.979 54.416 56.400 -0.009 0.000 0.787 205 E CB 1.483 31.177 29.700 -0.010 0.000 1.341 205 E HN 0.277 nan 8.360 nan 0.000 0.407 206 P HA 0.093 nan 4.420 nan 0.000 0.272 206 P C -0.453 176.843 177.300 -0.007 0.000 1.230 206 P CA -0.239 62.858 63.100 -0.005 0.000 0.788 206 P CB 1.198 32.895 31.700 -0.006 0.000 0.949 207 K N 0.328 120.724 120.400 -0.006 0.000 2.208 207 K HA 0.292 4.610 4.320 -0.003 0.000 0.241 207 K C -0.360 176.231 176.600 -0.015 0.000 1.087 207 K CA -0.688 55.593 56.287 -0.009 0.000 0.883 207 K CB 0.533 33.031 32.500 -0.004 0.000 1.360 207 K HN 0.350 nan 8.250 nan 0.000 0.496 208 D N 2.523 122.909 120.400 -0.023 0.000 2.631 208 D HA 0.109 4.747 4.640 -0.003 0.000 0.227 208 D C -1.163 175.113 176.300 -0.040 0.000 1.146 208 D CA 0.171 54.150 54.000 -0.035 0.000 1.009 208 D CB -0.371 40.402 40.800 -0.045 0.000 1.057 208 D HN 0.419 nan 8.370 nan 0.000 0.509 209 D N -1.062 119.323 120.400 -0.026 0.000 2.626 209 D HA 0.204 4.843 4.640 -0.003 0.000 0.278 209 D C 1.363 177.659 176.300 -0.007 0.000 1.211 209 D CA -0.700 53.288 54.000 -0.019 0.000 0.903 209 D CB 0.588 41.393 40.800 0.009 0.000 1.408 209 D HN -0.060 nan 8.370 nan 0.000 0.454 210 I N -0.135 120.440 120.570 0.007 0.000 2.179 210 I HA -0.171 3.997 4.170 -0.003 0.000 0.242 210 I C 2.108 178.255 176.117 0.050 0.000 1.088 210 I CA 0.947 62.264 61.300 0.028 0.000 1.357 210 I CB -0.309 37.728 38.000 0.063 0.000 1.051 210 I HN 0.401 nan 8.210 nan 0.000 0.409 211 I N 0.271 120.881 120.570 0.067 0.000 2.264 211 I HA -0.304 3.864 4.170 -0.003 0.000 0.248 211 I C 2.603 178.745 176.117 0.040 0.000 1.111 211 I CA 1.329 62.669 61.300 0.068 0.000 1.382 211 I CB -0.246 37.803 38.000 0.081 0.000 1.060 211 I HN 0.161 nan 8.210 nan 0.000 0.418 212 S N 0.373 116.089 115.700 0.027 0.000 2.382 212 S HA -0.171 4.298 4.470 -0.003 0.000 0.228 212 S C 1.906 176.510 174.600 0.007 0.000 1.027 212 S CA 1.198 59.405 58.200 0.012 0.000 0.991 212 S CB -0.149 63.053 63.200 0.004 0.000 0.823 212 S HN 0.400 nan 8.310 nan 0.000 0.469 213 K N 0.879 121.283 120.400 0.006 0.000 2.148 213 K HA 0.070 4.388 4.320 -0.003 0.000 0.204 213 K C 1.943 178.546 176.600 0.004 0.000 1.050 213 K CA 0.774 57.060 56.287 -0.001 0.000 0.942 213 K CB -0.262 32.233 32.500 -0.009 0.000 0.724 213 K HN 0.295 nan 8.250 nan 0.000 0.446 214 L N 0.426 121.660 121.223 0.018 0.000 2.056 214 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 214 L C 2.571 179.451 176.870 0.018 0.000 1.078 214 L CA 0.910 55.764 54.840 0.023 0.000 0.749 214 L CB -0.477 41.610 42.059 0.046 0.000 0.901 214 L HN 0.310 nan 8.230 nan 0.000 0.433 215 C N -0.646 118.665 119.300 0.018 0.000 2.436 215 C HA -0.168 4.291 4.460 -0.003 0.000 0.277 215 C C 2.944 177.938 174.990 0.007 0.000 1.241 215 C CA 1.491 60.517 59.018 0.013 0.000 1.721 215 C CB -0.881 26.866 27.740 0.011 0.000 2.043 215 C HN 0.521 nan 8.230 nan 0.000 0.472 216 T N 0.615 115.171 114.554 0.003 0.000 2.737 216 T HA -0.133 4.215 4.350 -0.003 0.000 0.265 216 T C 1.598 176.296 174.700 -0.003 0.000 1.038 216 T CA 1.505 63.604 62.100 -0.001 0.000 1.144 216 T CB -0.271 68.594 68.868 -0.005 0.000 0.866 216 T HN 0.659 nan 8.240 nan 0.000 0.434 217 E N 0.262 120.459 120.200 -0.006 0.000 2.170 217 E HA 0.003 4.351 4.350 -0.003 0.000 0.191 217 E C 2.385 178.979 176.600 -0.010 0.000 0.981 217 E CA 0.579 56.973 56.400 -0.011 0.000 0.830 217 E CB 0.166 29.854 29.700 -0.019 0.000 0.775 217 E HN 0.336 nan 8.360 nan 0.000 0.470 218 Q N -0.339 119.458 119.800 -0.005 0.000 2.548 218 Q HA 0.088 4.426 4.340 -0.003 0.000 0.230 218 Q C 2.428 178.435 176.000 0.012 0.000 0.899 218 Q CA 0.475 56.278 55.803 -0.001 0.000 0.936 218 Q CB -0.001 28.732 28.738 -0.008 0.000 1.114 218 Q HN 0.127 nan 8.270 nan 0.000 0.606 219 V N 2.265 122.187 119.914 0.014 0.000 2.270 219 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 219 V C 2.361 178.463 176.094 0.013 0.000 1.043 219 V CA 1.746 64.056 62.300 0.017 0.000 1.014 219 V CB -0.505 31.329 31.823 0.017 0.000 0.645 219 V HN 0.271 nan 8.190 nan 0.000 0.447 220 K N 0.111 120.516 120.400 0.009 0.000 2.020 220 K HA -0.177 4.142 4.320 -0.003 0.000 0.212 220 K C -0.034 176.571 176.600 0.008 0.000 1.050 220 K CA 2.122 58.413 56.287 0.007 0.000 0.929 220 K CB -1.421 31.081 32.500 0.003 0.000 0.714 220 K HN 0.453 nan 8.250 nan 0.000 0.443 221 P HA 0.018 nan 4.420 nan 0.000 0.239 221 P C 0.250 177.560 177.300 0.017 0.000 1.184 221 P CA 0.927 64.034 63.100 0.011 0.000 0.760 221 P CB 0.143 31.849 31.700 0.011 0.000 0.884 222 G N -0.124 108.687 108.800 0.018 0.000 2.143 222 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.248 222 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.248 222 G C 1.071 175.991 174.900 0.034 0.000 0.991 222 G CA 0.270 45.384 45.100 0.023 0.000 0.689 222 G HN 0.231 nan 8.290 nan 0.000 0.522 223 N N -0.015 118.708 118.700 0.038 0.000 2.188 223 N HA 0.080 4.819 4.740 -0.003 0.000 0.184 223 N C 1.411 176.963 175.510 0.070 0.000 1.018 223 N CA 1.706 54.793 53.050 0.062 0.000 0.858 223 N CB 0.002 38.518 38.487 0.048 0.000 0.989 223 N HN 0.981 nan 8.380 nan 0.000 0.426 224 I N -3.778 116.821 120.570 0.048 0.000 3.191 224 I HA 0.457 4.626 4.170 -0.003 0.000 0.313 224 I C -0.988 175.152 176.117 0.039 0.000 1.193 224 I CA -1.018 60.312 61.300 0.051 0.000 0.968 224 I CB 2.240 40.271 38.000 0.051 0.000 1.262 224 I HN -0.354 nan 8.210 nan 0.000 0.456 225 D N 1.510 121.934 120.400 0.039 0.000 2.387 225 D HA 0.302 4.940 4.640 -0.003 0.000 0.251 225 D C 0.712 177.029 176.300 0.029 0.000 1.141 225 D CA -0.347 53.671 54.000 0.030 0.000 0.987 225 D CB 1.784 42.600 40.800 0.028 0.000 1.116 225 D HN 0.567 nan 8.370 nan 0.000 0.491 226 K N -0.250 120.163 120.400 0.022 0.000 2.057 226 K HA -0.109 4.210 4.320 -0.003 0.000 0.207 226 K C 1.950 178.564 176.600 0.023 0.000 1.049 226 K CA 1.415 57.714 56.287 0.020 0.000 0.931 226 K CB -0.124 32.383 32.500 0.011 0.000 0.714 226 K HN 0.479 nan 8.250 nan 0.000 0.440 227 S N 1.344 117.055 115.700 0.018 0.000 2.399 227 S HA -0.157 4.311 4.470 -0.003 0.000 0.231 227 S C 1.428 176.046 174.600 0.030 0.000 1.022 227 S CA 1.345 59.554 58.200 0.015 0.000 0.983 227 S CB -0.264 62.939 63.200 0.006 0.000 0.803 227 S HN 0.179 nan 8.310 nan 0.000 0.480 228 D N 2.581 123.005 120.400 0.040 0.000 2.117 228 D HA 0.040 4.678 4.640 -0.003 0.000 0.197 228 D C 2.324 178.668 176.300 0.073 0.000 0.987 228 D CA 1.463 55.498 54.000 0.057 0.000 0.829 228 D CB -0.741 40.095 40.800 0.060 0.000 0.961 228 D HN 0.536 nan 8.370 nan 0.000 0.460 229 A N 0.785 123.644 122.820 0.065 0.000 1.908 229 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 229 A C 2.566 180.208 177.584 0.096 0.000 1.181 229 A CA 1.327 53.410 52.037 0.077 0.000 0.627 229 A CB -0.815 18.220 19.000 0.058 0.000 0.818 229 A HN 0.146 nan 8.150 nan 0.000 0.445 230 V N 0.045 120.006 119.914 0.079 0.000 2.295 230 V HA -0.270 3.849 4.120 -0.003 0.000 0.246 230 V C 2.757 178.930 176.094 0.132 0.000 1.049 230 V CA 2.098 64.452 62.300 0.090 0.000 1.024 230 V CB -0.721 31.124 31.823 0.038 0.000 0.648 230 V HN 0.560 nan 8.190 nan 0.000 0.447 231 Q N -0.593 119.270 119.800 0.105 0.000 2.119 231 Q HA -0.076 4.263 4.340 -0.003 0.000 0.201 231 Q C 2.222 178.331 176.000 0.181 0.000 0.972 231 Q CA 1.629 57.518 55.803 0.143 0.000 0.847 231 Q CB -0.303 28.486 28.738 0.085 0.000 0.903 231 Q HN 0.613 nan 8.270 nan 0.000 0.433 232 I N 0.511 121.174 120.570 0.155 0.000 2.252 232 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 232 I C 2.330 178.560 176.117 0.189 0.000 1.102 232 I CA 0.992 62.396 61.300 0.174 0.000 1.385 232 I CB -0.382 37.740 38.000 0.202 0.000 1.064 232 I HN 0.040 nan 8.210 nan 0.000 0.414 233 A N 0.434 123.371 122.820 0.196 0.000 1.930 233 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 233 A C 2.266 179.986 177.584 0.225 0.000 1.175 233 A CA 1.211 53.371 52.037 0.206 0.000 0.627 233 A CB -0.930 18.192 19.000 0.203 0.000 0.815 233 A HN 0.457 nan 8.150 nan 0.000 0.443 234 F N -0.051 119.946 119.950 0.079 0.000 2.146 234 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 234 F C 1.923 177.736 175.800 0.021 0.000 1.096 234 F CA 1.508 59.543 58.000 0.058 0.000 1.275 234 F CB -0.038 38.991 39.000 0.048 0.000 1.008 234 F HN 0.251 nan 8.300 nan 0.000 0.480 235 L N 0.736 121.980 121.223 0.034 0.000 2.012 235 L HA -0.209 4.130 4.340 -0.003 0.000 0.210 235 L C 2.002 178.791 176.870 -0.134 0.000 1.073 235 L CA 1.829 56.598 54.840 -0.119 0.000 0.748 235 L CB -0.992 40.982 42.059 -0.143 0.000 0.891 235 L HN 0.220 nan 8.230 nan 0.000 0.431 236 L N -1.050 120.160 121.223 -0.021 0.000 2.127 236 L HA -0.207 4.132 4.340 -0.003 0.000 0.211 236 L C 2.459 179.300 176.870 -0.049 0.000 1.089 236 L CA 1.144 55.991 54.840 0.011 0.000 0.757 236 L CB -0.659 41.490 42.059 0.150 0.000 0.899 236 L HN 0.435 nan 8.230 nan 0.000 0.434 237 L N -0.004 121.152 121.223 -0.113 0.000 2.049 237 L HA -0.069 4.269 4.340 -0.003 0.000 0.203 237 L C 2.302 179.001 176.870 -0.285 0.000 1.074 237 L CA 1.768 56.485 54.840 -0.205 0.000 0.749 237 L CB -0.356 41.586 42.059 -0.195 0.000 0.907 237 L HN 0.109 nan 8.230 nan 0.000 0.439 238 V N -2.537 117.129 119.914 -0.413 0.000 3.406 238 V HA 0.245 4.363 4.120 -0.003 0.000 0.263 238 V C 2.383 178.331 176.094 -0.244 0.000 1.172 238 V CA 0.844 62.912 62.300 -0.388 0.000 1.140 238 V CB -1.307 30.145 31.823 -0.619 0.000 0.784 238 V HN 0.415 nan 8.190 nan 0.000 0.467 239 A N 1.562 124.260 122.820 -0.204 0.000 1.858 239 A HA 0.138 4.456 4.320 -0.003 0.000 0.216 239 A C 2.179 179.708 177.584 -0.091 0.000 1.190 239 A CA 2.046 54.003 52.037 -0.133 0.000 0.617 239 A CB -1.098 17.832 19.000 -0.116 0.000 0.827 239 A HN 0.912 nan 8.150 nan 0.000 0.443 240 G N -2.051 106.701 108.800 -0.080 0.000 3.528 240 G HA2 0.154 4.112 3.960 -0.003 0.000 0.266 240 G HA3 0.154 4.112 3.960 -0.003 0.000 0.266 240 G C 0.840 175.712 174.900 -0.048 0.000 1.004 240 G CA 0.723 45.797 45.100 -0.043 0.000 0.853 240 G HN 0.459 nan 8.290 nan 0.000 0.501 241 N N 1.611 120.259 118.700 -0.087 0.000 2.039 241 N HA -0.078 4.660 4.740 -0.003 0.000 0.193 241 N C 2.501 177.966 175.510 -0.075 0.000 1.044 241 N CA 1.858 54.851 53.050 -0.094 0.000 0.847 241 N CB -0.066 38.331 38.487 -0.150 0.000 1.030 241 N HN 0.191 nan 8.380 nan 0.000 0.422 242 A N -0.816 121.958 122.820 -0.076 0.000 1.978 242 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 242 A C 2.216 179.776 177.584 -0.041 0.000 1.170 242 A CA 2.107 54.110 52.037 -0.058 0.000 0.636 242 A CB -1.126 17.841 19.000 -0.056 0.000 0.810 242 A HN 0.450 nan 8.150 nan 0.000 0.448 243 T N -0.245 114.286 114.554 -0.038 0.000 2.737 243 T HA -0.112 4.236 4.350 -0.003 0.000 0.265 243 T C 1.973 176.668 174.700 -0.007 0.000 1.038 243 T CA 1.470 63.554 62.100 -0.027 0.000 1.144 243 T CB -0.236 68.610 68.868 -0.036 0.000 0.866 243 T HN 0.275 nan 8.240 nan 0.000 0.434 244 M N 1.060 120.660 119.600 -0.001 0.000 2.108 244 M HA -0.067 4.411 4.480 -0.003 0.000 0.261 244 M C 2.458 178.758 176.300 -0.000 0.000 1.066 244 M CA 1.168 56.479 55.300 0.019 0.000 1.107 244 M CB -1.220 31.383 32.600 0.006 0.000 1.356 244 M HN 0.141 nan 8.290 nan 0.000 0.406 245 V N 0.879 120.774 119.914 -0.032 0.000 2.295 245 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 245 V C 2.162 178.253 176.094 -0.005 0.000 1.049 245 V CA 1.687 63.960 62.300 -0.045 0.000 1.024 245 V CB -0.912 30.877 31.823 -0.057 0.000 0.648 245 V HN 0.435 nan 8.190 nan 0.000 0.447 246 N N -0.367 118.334 118.700 0.001 0.000 2.166 246 N HA -0.120 4.619 4.740 -0.003 0.000 0.186 246 N C 1.739 177.275 175.510 0.042 0.000 1.019 246 N CA 1.319 54.378 53.050 0.014 0.000 0.856 246 N CB -0.294 38.195 38.487 0.002 0.000 0.993 246 N HN 0.290 nan 8.380 nan 0.000 0.426 247 M N 0.485 120.123 119.600 0.065 0.000 2.132 247 M HA -0.000 4.478 4.480 -0.003 0.000 0.263 247 M C 2.150 178.594 176.300 0.241 0.000 1.065 247 M CA 0.789 56.164 55.300 0.126 0.000 1.122 247 M CB -0.853 31.825 32.600 0.130 0.000 1.365 247 M HN 0.090 nan 8.290 nan 0.000 0.411 248 I N 0.030 120.732 120.570 0.220 0.000 2.179 248 I HA -0.261 3.908 4.170 -0.003 0.000 0.242 248 I C 2.564 178.880 176.117 0.332 0.000 1.088 248 I CA 1.235 62.715 61.300 0.299 0.000 1.357 248 I CB -0.529 37.503 38.000 0.053 0.000 1.051 248 I HN 0.207 nan 8.210 nan 0.000 0.409 249 A N 0.808 123.735 122.820 0.177 0.000 1.877 249 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 249 A C 2.278 179.952 177.584 0.150 0.000 1.186 249 A CA 1.401 53.521 52.037 0.139 0.000 0.620 249 A CB -0.886 18.146 19.000 0.053 0.000 0.822 249 A HN 0.380 nan 8.150 nan 0.000 0.443 250 L N -0.658 120.631 121.223 0.111 0.000 2.131 250 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 250 L C 2.768 179.732 176.870 0.157 0.000 1.092 250 L CA 0.894 55.756 54.840 0.036 0.000 0.759 250 L CB -0.633 41.316 42.059 -0.183 0.000 0.903 250 L HN 0.509 nan 8.230 nan 0.000 0.435 251 G N -0.566 108.411 108.800 0.295 0.000 2.402 251 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.216 251 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.216 251 G C 1.576 176.717 174.900 0.402 0.000 1.162 251 G CA 0.842 46.130 45.100 0.313 0.000 0.777 251 G HN 0.184 nan 8.290 nan 0.000 0.539 252 V N 1.509 121.737 119.914 0.524 0.000 2.307 252 V HA -0.090 4.029 4.120 -0.003 0.000 0.245 252 V C 3.323 179.554 176.094 0.228 0.000 1.045 252 V CA 1.962 64.525 62.300 0.439 0.000 1.024 252 V CB -0.829 31.199 31.823 0.342 0.000 0.651 252 V HN 0.462 nan 8.190 nan 0.000 0.449 253 A N -0.263 122.650 122.820 0.155 0.000 1.902 253 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 253 A C 2.395 180.001 177.584 0.035 0.000 1.181 253 A CA 2.536 54.619 52.037 0.077 0.000 0.623 253 A CB -0.994 18.044 19.000 0.063 0.000 0.818 253 A HN 0.500 nan 8.150 nan 0.000 0.443 254 T N 0.418 114.997 114.554 0.041 0.000 2.746 254 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 254 T C 1.770 176.371 174.700 -0.165 0.000 1.039 254 T CA 1.466 63.499 62.100 -0.112 0.000 1.142 254 T CB -0.368 68.347 68.868 -0.254 0.000 0.866 254 T HN 0.368 nan 8.240 nan 0.000 0.444 255 L N 0.610 121.804 121.223 -0.050 0.000 2.131 255 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 255 L C 2.912 179.728 176.870 -0.091 0.000 1.092 255 L CA 0.980 55.768 54.840 -0.087 0.000 0.759 255 L CB -0.526 41.436 42.059 -0.162 0.000 0.903 255 L HN 0.244 nan 8.230 nan 0.000 0.435 256 A N -0.794 121.993 122.820 -0.055 0.000 1.968 256 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 256 A C 2.175 179.686 177.584 -0.120 0.000 1.169 256 A CA 0.946 52.953 52.037 -0.051 0.000 0.638 256 A CB -0.202 18.796 19.000 -0.004 0.000 0.812 256 A HN 0.428 nan 8.150 nan 0.000 0.446 257 Q N -0.455 119.199 119.800 -0.244 0.000 2.378 257 Q HA -0.046 4.293 4.340 -0.003 0.000 0.205 257 Q C -0.276 175.360 176.000 -0.608 0.000 0.954 257 Q CA 0.742 56.283 55.803 -0.437 0.000 0.901 257 Q CB 0.058 28.436 28.738 -0.599 0.000 0.981 257 Q HN 0.783 nan 8.270 nan 0.000 0.483 258 H N -0.104 118.936 119.070 -0.051 0.000 2.380 258 H HA 0.190 4.745 4.556 -0.003 0.000 0.231 258 H C -1.766 173.538 175.328 -0.040 0.000 1.415 258 H CA -2.142 53.884 56.048 -0.037 0.000 1.433 258 H CB 0.924 30.663 29.762 -0.037 0.000 1.544 258 H HN -0.026 nan 8.280 nan 0.000 0.503 259 P HA -0.236 nan 4.420 nan 0.000 0.218 259 P C 1.397 178.695 177.300 -0.002 0.000 1.154 259 P CA 1.450 64.547 63.100 -0.005 0.000 0.872 259 P CB 0.602 32.300 31.700 -0.003 0.000 0.790 260 D N -0.792 119.624 120.400 0.027 0.000 2.178 260 D HA -0.166 4.472 4.640 -0.003 0.000 0.201 260 D C 2.115 178.423 176.300 0.014 0.000 0.980 260 D CA 1.133 55.144 54.000 0.018 0.000 0.842 260 D CB -0.346 40.470 40.800 0.027 0.000 0.948 260 D HN 0.226 nan 8.370 nan 0.000 0.472 261 Q N -0.793 119.032 119.800 0.041 0.000 2.187 261 Q HA -0.056 4.282 4.340 -0.003 0.000 0.199 261 Q C 2.041 178.013 176.000 -0.047 0.000 0.957 261 Q CA 0.459 56.291 55.803 0.048 0.000 0.857 261 Q CB -0.007 28.824 28.738 0.155 0.000 0.929 261 Q HN 0.305 nan 8.270 nan 0.000 0.453 262 L N 0.853 122.013 121.223 -0.105 0.000 2.056 262 L HA -0.040 4.298 4.340 -0.003 0.000 0.207 262 L C 2.145 178.892 176.870 -0.205 0.000 1.078 262 L CA 1.984 56.669 54.840 -0.258 0.000 0.749 262 L CB -0.857 41.034 42.059 -0.279 0.000 0.901 262 L HN 0.076 nan 8.230 nan 0.000 0.433 263 A N -0.947 121.808 122.820 -0.108 0.000 1.933 263 A HA -0.256 4.063 4.320 -0.003 0.000 0.218 263 A C 2.190 179.742 177.584 -0.053 0.000 1.175 263 A CA 1.879 53.875 52.037 -0.068 0.000 0.628 263 A CB -0.555 18.426 19.000 -0.033 0.000 0.814 263 A HN 0.680 nan 8.150 nan 0.000 0.444 264 Q N -1.256 118.519 119.800 -0.042 0.000 2.079 264 Q HA -0.117 4.221 4.340 -0.003 0.000 0.200 264 Q C 2.100 178.084 176.000 -0.027 0.000 0.974 264 Q CA 1.340 57.133 55.803 -0.018 0.000 0.840 264 Q CB -0.304 28.438 28.738 0.007 0.000 0.898 264 Q HN 0.576 nan 8.270 nan 0.000 0.430 265 L N 1.331 122.509 121.223 -0.075 0.000 2.046 265 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 265 L C 1.951 178.791 176.870 -0.051 0.000 1.077 265 L CA 1.830 56.619 54.840 -0.084 0.000 0.747 265 L CB -0.245 41.677 42.059 -0.229 0.000 0.896 265 L HN -0.004 nan 8.230 nan 0.000 0.432 266 K N -0.654 119.695 120.400 -0.084 0.000 2.032 266 K HA -0.137 4.181 4.320 -0.003 0.000 0.209 266 K C 1.990 178.593 176.600 0.006 0.000 1.048 266 K CA 1.453 57.728 56.287 -0.021 0.000 0.927 266 K CB -0.383 32.096 32.500 -0.035 0.000 0.712 266 K HN 0.481 nan 8.250 nan 0.000 0.441 267 A N 1.064 123.882 122.820 -0.003 0.000 2.067 267 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 267 A C 0.783 178.378 177.584 0.018 0.000 1.158 267 A CA 0.990 53.033 52.037 0.009 0.000 0.661 267 A CB -0.041 18.962 19.000 0.005 0.000 0.801 267 A HN 0.254 nan 8.150 nan 0.000 0.452 268 N N -1.510 117.203 118.700 0.021 0.000 2.732 268 N HA 0.266 5.005 4.740 -0.003 0.000 0.247 268 N C -2.893 172.645 175.510 0.047 0.000 1.305 268 N CA -1.562 51.508 53.050 0.034 0.000 0.762 268 N CB 1.235 39.743 38.487 0.036 0.000 1.361 268 N HN -0.180 nan 8.380 nan 0.000 0.545 269 P HA 0.034 nan 4.420 nan 0.000 0.231 269 P C 0.786 178.140 177.300 0.089 0.000 1.158 269 P CA 0.707 63.853 63.100 0.077 0.000 0.763 269 P CB 0.417 32.160 31.700 0.071 0.000 0.805 270 S N -0.845 114.900 115.700 0.075 0.000 2.555 270 S HA 0.055 4.523 4.470 -0.003 0.000 0.230 270 S C 1.384 176.043 174.600 0.097 0.000 0.978 270 S CA 0.597 58.844 58.200 0.078 0.000 0.934 270 S CB -0.741 62.495 63.200 0.061 0.000 0.766 270 S HN 0.208 nan 8.310 nan 0.000 0.533 271 L N 0.583 121.870 121.223 0.107 0.000 2.591 271 L HA 0.176 4.514 4.340 -0.003 0.000 0.228 271 L C 2.386 179.375 176.870 0.198 0.000 1.133 271 L CA 0.171 55.092 54.840 0.135 0.000 0.880 271 L CB -0.513 41.617 42.059 0.119 0.000 1.033 271 L HN 0.266 nan 8.230 nan 0.000 0.450 272 A N 1.484 124.425 122.820 0.201 0.000 1.892 272 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 272 A C -0.115 177.654 177.584 0.309 0.000 1.188 272 A CA 1.760 53.972 52.037 0.293 0.000 0.631 272 A CB -1.655 17.506 19.000 0.268 0.000 0.822 272 A HN 0.268 nan 8.150 nan 0.000 0.447 273 P HA -0.240 nan 4.420 nan 0.000 0.215 273 P C 1.617 179.001 177.300 0.140 0.000 1.157 273 P CA 1.846 65.039 63.100 0.155 0.000 0.874 273 P CB -0.274 31.487 31.700 0.101 0.000 0.790 274 Q N -1.625 118.273 119.800 0.164 0.000 2.167 274 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 274 Q C 2.093 178.223 176.000 0.217 0.000 0.970 274 Q CA 1.085 56.998 55.803 0.183 0.000 0.855 274 Q CB -1.317 27.554 28.738 0.221 0.000 0.911 274 Q HN 0.206 nan 8.270 nan 0.000 0.438 275 F N 2.018 122.045 119.950 0.128 0.000 2.146 275 F HA -0.125 4.401 4.527 -0.003 0.000 0.298 275 F C 1.929 177.815 175.800 0.143 0.000 1.096 275 F CA 1.053 59.135 58.000 0.136 0.000 1.275 275 F CB -0.166 38.898 39.000 0.107 0.000 1.008 275 F HN -0.129 nan 8.300 nan 0.000 0.480 276 V N 0.346 120.293 119.914 0.056 0.000 2.358 276 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 276 V C 2.379 178.459 176.094 -0.025 0.000 1.047 276 V CA 2.115 64.414 62.300 -0.001 0.000 1.035 276 V CB -0.654 31.292 31.823 0.205 0.000 0.658 276 V HN 0.271 nan 8.190 nan 0.000 0.452 277 E N 0.484 120.674 120.200 -0.017 0.000 2.058 277 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 277 E C 2.126 178.742 176.600 0.027 0.000 0.997 277 E CA 1.788 58.117 56.400 -0.118 0.000 0.801 277 E CB -0.255 29.225 29.700 -0.366 0.000 0.746 277 E HN 0.629 nan 8.360 nan 0.000 0.450 278 E N -0.437 119.839 120.200 0.127 0.000 2.106 278 E HA -0.115 4.234 4.350 -0.003 0.000 0.192 278 E C 1.940 178.468 176.600 -0.121 0.000 0.984 278 E CA 0.766 57.156 56.400 -0.015 0.000 0.806 278 E CB -0.391 28.998 29.700 -0.519 0.000 0.750 278 E HN 0.297 nan 8.360 nan 0.000 0.458 279 L N -0.182 120.981 121.223 -0.101 0.000 2.083 279 L HA -0.118 4.221 4.340 -0.003 0.000 0.209 279 L C 2.018 178.969 176.870 0.135 0.000 1.083 279 L CA 1.626 56.525 54.840 0.097 0.000 0.752 279 L CB -0.530 41.396 42.059 -0.222 0.000 0.899 279 L HN 0.275 nan 8.230 nan 0.000 0.433 280 C N -0.571 118.769 119.300 0.066 0.000 2.448 280 C HA -0.028 4.430 4.460 -0.003 0.000 0.280 280 C C 2.842 177.843 174.990 0.019 0.000 1.398 280 C CA 0.784 59.824 59.018 0.037 0.000 1.774 280 C CB -1.175 26.617 27.740 0.086 0.000 1.888 280 C HN 0.568 nan 8.230 nan 0.000 0.519 281 R N -0.670 119.859 120.500 0.048 0.000 2.064 281 R HA -0.055 4.284 4.340 -0.003 0.000 0.221 281 R C 2.278 178.567 176.300 -0.018 0.000 1.136 281 R CA 1.029 57.122 56.100 -0.011 0.000 0.980 281 R CB -0.643 29.635 30.300 -0.038 0.000 0.876 281 R HN 0.506 nan 8.270 nan 0.000 0.437 282 Y N 0.740 120.974 120.300 -0.110 0.000 2.181 282 Y HA -0.131 4.417 4.550 -0.003 0.000 0.288 282 Y C 0.422 176.224 175.900 -0.163 0.000 1.146 282 Y CA 1.460 59.480 58.100 -0.134 0.000 1.164 282 Y CB 0.194 38.630 38.460 -0.041 0.000 0.982 282 Y HN 0.124 nan 8.280 nan 0.000 0.515 283 H N 0.469 119.641 119.070 0.169 0.000 2.683 283 H HA 0.271 4.825 4.556 -0.003 0.000 0.270 283 H C -0.553 174.774 175.328 -0.002 0.000 1.201 283 H CA -0.346 55.743 56.048 0.069 0.000 1.277 283 H CB 0.394 30.248 29.762 0.154 0.000 1.400 283 H HN -0.007 nan 8.280 nan 0.000 0.504 284 T N 2.847 117.439 114.554 0.063 0.000 3.176 284 T HA 0.172 4.520 4.350 -0.003 0.000 0.301 284 T C 1.468 176.169 174.700 0.002 0.000 1.115 284 T CA -0.165 61.930 62.100 -0.008 0.000 1.027 284 T CB 0.239 69.089 68.868 -0.030 0.000 1.063 284 T HN 0.601 nan 8.240 nan 0.000 0.669 285 A N 2.864 125.675 122.820 -0.015 0.000 2.168 285 A HA 0.083 4.401 4.320 -0.003 0.000 0.215 285 A C 1.355 178.918 177.584 -0.034 0.000 1.152 285 A CA 0.471 52.499 52.037 -0.016 0.000 0.716 285 A CB 0.058 19.045 19.000 -0.021 0.000 0.794 285 A HN 0.566 nan 8.150 nan 0.000 0.465 286 T N 0.172 114.691 114.554 -0.059 0.000 3.150 286 T HA 0.521 4.869 4.350 -0.003 0.000 0.383 286 T C 0.375 175.056 174.700 -0.031 0.000 1.313 286 T CA 0.236 62.307 62.100 -0.048 0.000 1.235 286 T CB 1.151 69.977 68.868 -0.070 0.000 1.088 286 T HN 0.316 nan 8.240 nan 0.000 0.556 287 A N 2.316 125.136 122.820 -0.000 0.000 2.390 287 A HA 0.459 4.778 4.320 -0.003 0.000 0.232 287 A C 1.052 178.665 177.584 0.049 0.000 1.233 287 A CA -0.028 52.020 52.037 0.019 0.000 0.907 287 A CB -0.030 19.002 19.000 0.053 0.000 0.967 287 A HN 0.703 nan 8.150 nan 0.000 0.512 288 L N -1.385 119.863 121.223 0.043 0.000 3.168 288 L HA 0.326 4.664 4.340 -0.003 0.000 0.277 288 L C 1.710 178.604 176.870 0.040 0.000 1.245 288 L CA 0.454 55.334 54.840 0.066 0.000 1.035 288 L CB 0.622 42.720 42.059 0.066 0.000 1.399 288 L HN 0.278 nan 8.230 nan 0.000 0.580 289 A N 0.070 122.903 122.820 0.022 0.000 2.147 289 A HA 0.299 4.618 4.320 -0.003 0.000 0.211 289 A C 1.124 178.715 177.584 0.011 0.000 1.160 289 A CA 0.209 52.258 52.037 0.021 0.000 0.781 289 A CB -0.023 18.986 19.000 0.015 0.000 0.842 289 A HN 0.319 nan 8.150 nan 0.000 0.475 290 I N 1.660 122.229 120.570 -0.002 0.000 2.241 290 I HA 0.167 4.335 4.170 -0.003 0.000 0.294 290 I C -0.515 175.574 176.117 -0.047 0.000 1.145 290 I CA 0.121 61.409 61.300 -0.019 0.000 1.261 290 I CB -0.039 37.952 38.000 -0.014 0.000 1.475 290 I HN 0.129 nan 8.210 nan 0.000 0.533 291 K N 6.207 126.574 120.400 -0.054 0.000 2.385 291 K HA 0.765 5.083 4.320 -0.003 0.000 0.248 291 K C -0.500 176.029 176.600 -0.119 0.000 0.955 291 K CA -1.096 55.102 56.287 -0.148 0.000 0.816 291 K CB 2.776 35.119 32.500 -0.261 0.000 1.250 291 K HN 0.317 nan 8.250 nan 0.000 0.434 292 R N 0.101 120.482 120.500 -0.198 0.000 2.747 292 R HA 0.419 4.757 4.340 -0.003 0.000 0.272 292 R C -1.005 175.250 176.300 -0.076 0.000 1.032 292 R CA -0.802 55.271 56.100 -0.045 0.000 0.896 292 R CB 1.640 31.930 30.300 -0.018 0.000 1.253 292 R HN 0.904 nan 8.270 nan 0.000 0.461 293 T N -2.395 112.202 114.554 0.071 0.000 2.893 293 T HA 0.740 5.088 4.350 -0.003 0.000 0.293 293 T C -0.430 174.310 174.700 0.068 0.000 1.027 293 T CA -0.787 61.361 62.100 0.080 0.000 0.988 293 T CB 2.039 71.007 68.868 0.166 0.000 1.043 293 T HN 0.643 nan 8.240 nan 0.000 0.461 294 A N 2.494 125.351 122.820 0.060 0.000 2.362 294 A HA 0.442 4.761 4.320 -0.003 0.000 0.276 294 A C 1.194 178.807 177.584 0.047 0.000 1.153 294 A CA -0.698 51.366 52.037 0.045 0.000 0.813 294 A CB 0.261 19.286 19.000 0.041 0.000 1.081 294 A HN 0.964 nan 8.150 nan 0.000 0.507 295 K N 0.821 121.243 120.400 0.037 0.000 2.296 295 K HA -0.003 4.315 4.320 -0.003 0.000 0.200 295 K C 0.244 176.863 176.600 0.031 0.000 1.048 295 K CA 1.389 57.697 56.287 0.035 0.000 0.966 295 K CB 0.139 32.656 32.500 0.028 0.000 0.754 295 K HN 0.948 nan 8.250 nan 0.000 0.466 296 E N -0.096 120.121 120.200 0.028 0.000 2.437 296 E HA 0.194 4.542 4.350 -0.003 0.000 0.280 296 E C -1.640 174.974 176.600 0.023 0.000 1.044 296 E CA -1.031 55.384 56.400 0.025 0.000 0.826 296 E CB 0.532 30.245 29.700 0.022 0.000 1.358 296 E HN -0.244 nan 8.360 nan 0.000 0.459 297 D N 0.327 120.738 120.400 0.018 0.000 2.525 297 D HA 0.273 4.911 4.640 -0.003 0.000 0.235 297 D C -0.821 175.482 176.300 0.006 0.000 1.137 297 D CA 0.490 54.494 54.000 0.006 0.000 0.868 297 D CB 1.040 41.841 40.800 0.001 0.000 1.180 297 D HN 0.264 nan 8.370 nan 0.000 0.465 298 V N 3.418 123.325 119.914 -0.012 0.000 2.733 298 V HA 0.273 4.392 4.120 -0.003 0.000 0.306 298 V C -0.142 175.920 176.094 -0.055 0.000 1.084 298 V CA -0.750 61.560 62.300 0.018 0.000 0.905 298 V CB 1.899 33.776 31.823 0.089 0.000 1.010 298 V HN 0.422 nan 8.190 nan 0.000 0.424 299 M N 5.568 125.127 119.600 -0.068 0.000 2.144 299 M HA 0.599 5.077 4.480 -0.003 0.000 0.356 299 M C -0.934 175.209 176.300 -0.261 0.000 1.217 299 M CA 0.025 55.227 55.300 -0.164 0.000 1.087 299 M CB 1.058 33.572 32.600 -0.143 0.000 1.609 299 M HN 0.442 nan 8.290 nan 0.000 0.467 300 I N 3.151 123.548 120.570 -0.287 0.000 2.468 300 I HA 0.512 4.680 4.170 -0.003 0.000 0.284 300 I C 0.686 176.646 176.117 -0.262 0.000 1.038 300 I CA -0.421 60.685 61.300 -0.322 0.000 1.083 300 I CB 1.382 39.254 38.000 -0.213 0.000 1.223 300 I HN 0.973 nan 8.210 nan 0.000 0.443 301 G N 5.889 114.541 108.800 -0.247 0.000 2.550 301 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.277 301 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.277 301 G C 0.406 175.216 174.900 -0.150 0.000 1.190 301 G CA 0.595 45.594 45.100 -0.168 0.000 0.971 301 G HN 0.850 nan 8.290 nan 0.000 0.559 302 D N 0.958 121.290 120.400 -0.114 0.000 2.325 302 D HA 0.212 4.851 4.640 -0.003 0.000 0.225 302 D C 0.570 176.802 176.300 -0.113 0.000 1.096 302 D CA 0.512 54.456 54.000 -0.093 0.000 0.844 302 D CB 0.164 40.933 40.800 -0.052 0.000 0.925 302 D HN 0.358 nan 8.370 nan 0.000 0.513 303 K N 0.396 120.680 120.400 -0.192 0.000 2.267 303 K HA 0.470 4.789 4.320 -0.003 0.000 0.246 303 K C -0.783 175.597 176.600 -0.366 0.000 0.954 303 K CA -1.131 54.974 56.287 -0.302 0.000 0.824 303 K CB 2.497 34.681 32.500 -0.526 0.000 1.167 303 K HN 0.071 nan 8.250 nan 0.000 0.431 304 L N 1.512 122.518 121.223 -0.362 0.000 2.298 304 L HA 0.340 4.679 4.340 -0.003 0.000 0.284 304 L C -1.196 175.434 176.870 -0.400 0.000 1.013 304 L CA -0.603 54.066 54.840 -0.284 0.000 0.824 304 L CB 1.569 43.552 42.059 -0.127 0.000 1.221 304 L HN 0.256 nan 8.230 nan 0.000 0.418 305 V N 6.366 126.025 119.914 -0.425 0.000 2.348 305 V HA 0.461 4.579 4.120 -0.003 0.000 0.270 305 V C 0.660 176.704 176.094 -0.083 0.000 1.037 305 V CA -0.517 61.548 62.300 -0.392 0.000 0.872 305 V CB 0.725 32.297 31.823 -0.420 0.000 1.002 305 V HN 0.735 nan 8.190 nan 0.000 0.464 306 R N 2.878 123.406 120.500 0.046 0.000 2.615 306 R HA 0.604 4.942 4.340 -0.003 0.000 0.270 306 R C 0.572 176.912 176.300 0.067 0.000 1.081 306 R CA -0.265 55.870 56.100 0.058 0.000 1.154 306 R CB 0.756 31.107 30.300 0.085 0.000 1.063 306 R HN 0.824 nan 8.270 nan 0.000 0.519 307 A N 1.855 124.704 122.820 0.049 0.000 2.587 307 A HA -0.055 4.263 4.320 -0.003 0.000 0.235 307 A C 0.181 177.803 177.584 0.062 0.000 1.044 307 A CA 0.677 52.744 52.037 0.049 0.000 0.754 307 A CB -0.398 18.625 19.000 0.038 0.000 0.968 307 A HN 1.058 nan 8.150 nan 0.000 0.509 308 N N -0.606 118.133 118.700 0.065 0.000 2.878 308 N HA -0.153 4.586 4.740 -0.003 0.000 0.247 308 N C -0.441 175.118 175.510 0.081 0.000 1.021 308 N CA 1.280 54.372 53.050 0.070 0.000 0.873 308 N CB -1.051 37.471 38.487 0.057 0.000 1.128 308 N HN 0.869 nan 8.380 nan 0.000 0.571 309 E N 0.281 120.544 120.200 0.105 0.000 2.204 309 E HA 0.507 4.855 4.350 -0.003 0.000 0.276 309 E C 0.567 177.243 176.600 0.126 0.000 0.974 309 E CA -0.459 56.026 56.400 0.142 0.000 0.815 309 E CB 1.261 31.125 29.700 0.274 0.000 1.119 309 E HN 0.259 nan 8.360 nan 0.000 0.393 310 G N 2.034 110.879 108.800 0.074 0.000 2.425 310 G HA2 0.557 4.515 3.960 -0.003 0.000 0.302 310 G HA3 0.557 4.515 3.960 -0.003 0.000 0.302 310 G C -0.442 174.479 174.900 0.035 0.000 1.159 310 G CA -0.400 44.693 45.100 -0.011 0.000 0.865 310 G HN 0.388 nan 8.290 nan 0.000 0.515 311 I N 0.561 121.105 120.570 -0.043 0.000 2.582 311 I HA 0.392 4.560 4.170 -0.003 0.000 0.292 311 I C -0.761 175.289 176.117 -0.112 0.000 1.066 311 I CA -0.656 60.640 61.300 -0.008 0.000 1.053 311 I CB 2.511 40.523 38.000 0.021 0.000 1.241 311 I HN 0.200 nan 8.210 nan 0.000 0.421 312 I N 4.915 125.414 120.570 -0.118 0.000 2.410 312 I HA 0.513 4.681 4.170 -0.003 0.000 0.286 312 I C -0.058 175.985 176.117 -0.124 0.000 1.009 312 I CA -0.452 60.755 61.300 -0.155 0.000 1.111 312 I CB 1.909 39.756 38.000 -0.255 0.000 1.262 312 I HN 0.614 nan 8.210 nan 0.000 0.443 313 A N 4.392 127.159 122.820 -0.089 0.000 2.280 313 A HA 0.475 4.794 4.320 -0.003 0.000 0.320 313 A C 0.070 177.594 177.584 -0.100 0.000 1.366 313 A CA -0.369 51.618 52.037 -0.083 0.000 0.938 313 A CB 0.814 19.779 19.000 -0.058 0.000 1.157 313 A HN 0.611 nan 8.150 nan 0.000 0.536 314 S N 2.545 118.152 115.700 -0.157 0.000 2.414 314 S HA 0.060 4.529 4.470 -0.003 0.000 0.290 314 S C 1.345 175.818 174.600 -0.212 0.000 1.160 314 S CA -0.393 57.673 58.200 -0.223 0.000 1.069 314 S CB -0.214 62.669 63.200 -0.527 0.000 1.012 314 S HN 0.788 nan 8.310 nan 0.000 0.510 315 N N 4.964 123.587 118.700 -0.129 0.000 2.396 315 N HA -0.172 4.567 4.740 -0.003 0.000 0.180 315 N C 1.471 176.928 175.510 -0.088 0.000 1.028 315 N CA 0.769 53.764 53.050 -0.093 0.000 0.893 315 N CB -0.398 38.061 38.487 -0.047 0.000 0.967 315 N HN 0.809 nan 8.380 nan 0.000 0.440 316 Q N 0.590 120.313 119.800 -0.129 0.000 2.046 316 Q HA -0.073 4.265 4.340 -0.003 0.000 0.200 316 Q C 1.985 177.895 176.000 -0.151 0.000 0.975 316 Q CA 1.562 57.303 55.803 -0.104 0.000 0.836 316 Q CB -0.128 28.584 28.738 -0.043 0.000 0.896 316 Q HN 0.353 nan 8.270 nan 0.000 0.428 317 S N -0.336 115.143 115.700 -0.367 0.000 2.368 317 S HA -0.115 4.353 4.470 -0.003 0.000 0.224 317 S C 1.997 176.544 174.600 -0.087 0.000 1.029 317 S CA 1.171 59.174 58.200 -0.328 0.000 0.988 317 S CB -0.431 62.375 63.200 -0.655 0.000 0.838 317 S HN 0.551 nan 8.310 nan 0.000 0.462 318 A N 1.895 124.674 122.820 -0.067 0.000 1.978 318 A HA -0.097 4.221 4.320 -0.003 0.000 0.220 318 A C 1.915 179.665 177.584 0.276 0.000 1.170 318 A CA 1.768 53.857 52.037 0.086 0.000 0.636 318 A CB -0.806 18.192 19.000 -0.004 0.000 0.810 318 A HN 0.614 nan 8.150 nan 0.000 0.448 319 N N -0.586 118.218 118.700 0.174 0.000 2.550 319 N HA -0.026 4.713 4.740 -0.003 0.000 0.186 319 N C 0.895 176.464 175.510 0.098 0.000 1.110 319 N CA 0.490 53.635 53.050 0.158 0.000 0.912 319 N CB -0.009 38.475 38.487 -0.005 0.000 0.968 319 N HN 0.307 nan 8.380 nan 0.000 0.448 320 R N 0.225 120.796 120.500 0.118 0.000 2.546 320 R HA 0.126 4.464 4.340 -0.003 0.000 0.320 320 R C -0.437 175.947 176.300 0.141 0.000 1.021 320 R CA -0.277 55.878 56.100 0.093 0.000 1.088 320 R CB -0.121 30.200 30.300 0.034 0.000 1.278 320 R HN 0.058 nan 8.270 nan 0.000 0.557 321 D N 1.685 122.207 120.400 0.203 0.000 2.342 321 D HA -0.004 4.635 4.640 -0.003 0.000 0.260 321 D C 0.510 176.850 176.300 0.066 0.000 1.278 321 D CA 0.217 54.284 54.000 0.112 0.000 0.910 321 D CB 0.973 41.826 40.800 0.088 0.000 1.079 321 D HN -0.022 nan 8.370 nan 0.000 0.496 322 E N 2.353 122.576 120.200 0.039 0.000 2.171 322 E HA -0.220 4.128 4.350 -0.003 0.000 0.197 322 E C 1.461 178.035 176.600 -0.044 0.000 0.997 322 E CA 0.969 57.375 56.400 0.010 0.000 0.810 322 E CB -0.005 29.700 29.700 0.008 0.000 0.738 322 E HN 0.654 nan 8.360 nan 0.000 0.467 323 E N -0.114 120.046 120.200 -0.066 0.000 2.338 323 E HA -0.111 4.237 4.350 -0.003 0.000 0.197 323 E C 1.156 177.638 176.600 -0.197 0.000 1.007 323 E CA 0.757 57.094 56.400 -0.104 0.000 0.849 323 E CB 0.335 29.986 29.700 -0.083 0.000 0.774 323 E HN 0.139 nan 8.360 nan 0.000 0.506 324 V N -0.343 119.385 119.914 -0.311 0.000 3.013 324 V HA 0.104 4.223 4.120 -0.003 0.000 0.238 324 V C -0.074 175.586 176.094 -0.723 0.000 1.161 324 V CA 0.361 62.281 62.300 -0.634 0.000 1.170 324 V CB 0.276 31.459 31.823 -1.068 0.000 0.917 324 V HN 0.063 nan 8.190 nan 0.000 0.478 325 F N 1.225 121.104 119.950 -0.119 0.000 2.403 325 F HA 0.494 5.019 4.527 -0.002 0.000 0.355 325 F C 0.274 176.000 175.800 -0.124 0.000 1.119 325 F CA -1.332 56.587 58.000 -0.135 0.000 1.007 325 F CB 0.807 39.729 39.000 -0.130 0.000 1.194 325 F HN -0.018 nan 8.300 nan 0.000 0.443 326 E N 2.804 123.012 120.200 0.013 0.000 2.452 326 E HA 0.008 4.357 4.350 -0.003 0.000 0.261 326 E C -0.130 176.454 176.600 -0.026 0.000 0.987 326 E CA 0.100 56.485 56.400 -0.025 0.000 0.926 326 E CB 0.083 29.750 29.700 -0.055 0.000 0.934 326 E HN 0.727 nan 8.360 nan 0.000 0.452 327 N N 3.966 122.655 118.700 -0.019 0.000 2.650 327 N HA -0.169 4.569 4.740 -0.003 0.000 0.272 327 N C -2.121 173.381 175.510 -0.014 0.000 1.058 327 N CA 0.261 53.300 53.050 -0.019 0.000 0.765 327 N CB -0.342 38.120 38.487 -0.042 0.000 0.902 327 N HN 0.529 nan 8.380 nan 0.000 0.551 328 P HA -0.145 nan 4.420 nan 0.000 0.220 328 P C 0.156 177.481 177.300 0.042 0.000 1.148 328 P CA 1.239 64.359 63.100 0.034 0.000 0.803 328 P CB 0.240 31.990 31.700 0.084 0.000 0.782 329 D N -0.237 120.199 120.400 0.060 0.000 2.319 329 D HA 0.015 4.653 4.640 -0.003 0.000 0.230 329 D C 0.612 177.046 176.300 0.224 0.000 1.094 329 D CA 0.406 54.477 54.000 0.118 0.000 0.856 329 D CB -0.017 40.826 40.800 0.071 0.000 0.915 329 D HN 0.416 nan 8.370 nan 0.000 0.517 330 E N 0.724 120.995 120.200 0.119 0.000 2.133 330 E HA 0.132 4.481 4.350 -0.003 0.000 0.274 330 E C -1.040 175.490 176.600 -0.117 0.000 0.930 330 E CA -0.715 55.694 56.400 0.014 0.000 0.770 330 E CB 0.823 30.488 29.700 -0.057 0.000 1.104 330 E HN -0.150 nan 8.360 nan 0.000 0.403 331 F N 5.276 124.946 119.950 -0.468 0.000 2.471 331 F HA 0.261 4.787 4.527 -0.003 0.000 0.365 331 F C -0.458 175.073 175.800 -0.449 0.000 1.095 331 F CA -0.103 57.482 58.000 -0.692 0.000 1.174 331 F CB 0.502 38.876 39.000 -1.044 0.000 1.105 331 F HN 0.440 nan 8.300 nan 0.000 0.535 332 N N 6.915 125.173 118.700 -0.737 0.000 2.581 332 N HA 0.096 4.834 4.740 -0.003 0.000 0.279 332 N C 0.341 175.579 175.510 -0.453 0.000 1.124 332 N CA -0.576 52.218 53.050 -0.426 0.000 0.833 332 N CB 1.141 39.438 38.487 -0.316 0.000 1.338 332 N HN 0.861 nan 8.380 nan 0.000 0.533 333 M N 2.834 122.308 119.600 -0.210 0.000 2.446 333 M HA 0.029 4.507 4.480 -0.003 0.000 0.263 333 M C -0.615 175.698 176.300 0.022 0.000 1.066 333 M CA 1.684 56.974 55.300 -0.017 0.000 1.087 333 M CB -0.056 32.717 32.600 0.288 0.000 1.406 333 M HN 0.426 nan 8.290 nan 0.000 0.459 334 N N 0.561 119.236 118.700 -0.040 0.000 2.251 334 N HA 0.126 4.864 4.740 -0.003 0.000 0.217 334 N C -0.201 175.246 175.510 -0.105 0.000 1.124 334 N CA -0.313 52.725 53.050 -0.020 0.000 0.843 334 N CB 0.194 38.674 38.487 -0.012 0.000 1.024 334 N HN 0.306 nan 8.380 nan 0.000 0.501 335 R N 2.007 122.358 120.500 -0.248 0.000 2.638 335 R HA -0.037 4.302 4.340 -0.003 0.000 0.268 335 R C -0.057 175.976 176.300 -0.444 0.000 1.006 335 R CA 0.237 56.057 56.100 -0.467 0.000 1.088 335 R CB 0.479 30.250 30.300 -0.881 0.000 0.950 335 R HN 0.002 nan 8.270 nan 0.000 0.419 336 K N 5.080 125.284 120.400 -0.326 0.000 2.273 336 K HA 0.069 4.387 4.320 -0.003 0.000 0.287 336 K C -1.129 175.354 176.600 -0.194 0.000 1.089 336 K CA -0.444 55.752 56.287 -0.151 0.000 0.909 336 K CB 0.463 32.915 32.500 -0.079 0.000 1.123 336 K HN 0.418 nan 8.250 nan 0.000 0.473 337 W N 5.884 127.209 121.300 0.041 0.000 2.238 337 W HA 0.175 4.833 4.660 -0.003 0.000 0.321 337 W C -1.374 175.184 176.519 0.065 0.000 1.293 337 W CA -1.213 56.183 57.345 0.084 0.000 1.204 337 W CB 0.227 29.736 29.460 0.082 0.000 1.167 337 W HN 0.532 nan 8.180 nan 0.000 0.553 338 P HA 0.264 nan 4.420 nan 0.000 0.282 338 P C -1.996 175.382 177.300 0.129 0.000 1.287 338 P CA -1.040 62.122 63.100 0.103 0.000 0.792 338 P CB 0.507 32.163 31.700 -0.073 0.000 1.163 339 P HA 0.001 nan 4.420 nan 0.000 0.223 339 P C 0.100 177.448 177.300 0.079 0.000 1.151 339 P CA 1.026 64.166 63.100 0.067 0.000 0.787 339 P CB 0.084 31.806 31.700 0.037 0.000 0.788 340 Q N 0.862 120.668 119.800 0.009 0.000 2.313 340 Q HA 0.139 4.477 4.340 -0.003 0.000 0.266 340 Q C -0.217 175.888 176.000 0.175 0.000 0.989 340 Q CA 0.217 56.023 55.803 0.005 0.000 0.890 340 Q CB -0.179 28.354 28.738 -0.341 0.000 1.200 340 Q HN 0.060 nan 8.270 nan 0.000 0.396 341 D N 4.569 125.145 120.400 0.294 0.000 2.417 341 D HA 0.094 4.733 4.640 -0.003 0.000 0.250 341 D C -2.161 174.440 176.300 0.501 0.000 1.166 341 D CA -1.371 52.846 54.000 0.363 0.000 0.881 341 D CB 0.437 41.485 40.800 0.413 0.000 1.164 341 D HN 0.275 nan 8.370 nan 0.000 0.467 342 P HA 0.098 nan 4.420 nan 0.000 0.272 342 P C 0.101 177.590 177.300 0.314 0.000 1.223 342 P CA -0.212 63.166 63.100 0.465 0.000 0.784 342 P CB 0.811 32.645 31.700 0.223 0.000 0.923 343 L N 1.153 122.518 121.223 0.237 0.000 2.984 343 L HA 0.263 4.601 4.340 -0.003 0.000 0.246 343 L C 2.148 179.069 176.870 0.085 0.000 1.268 343 L CA -0.057 54.876 54.840 0.154 0.000 1.054 343 L CB -0.457 41.622 42.059 0.035 0.000 1.393 343 L HN 0.479 nan 8.230 nan 0.000 0.532 344 G N 0.258 109.088 108.800 0.049 0.000 2.462 344 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 344 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 344 G C 0.922 175.620 174.900 -0.337 0.000 1.121 344 G CA 0.678 45.678 45.100 -0.166 0.000 0.758 344 G HN 0.361 nan 8.290 nan 0.000 0.559 345 F N 0.991 120.967 119.950 0.043 0.000 2.684 345 F HA 0.459 4.984 4.527 -0.003 0.000 0.298 345 F C 1.471 177.305 175.800 0.056 0.000 1.120 345 F CA 0.089 58.107 58.000 0.029 0.000 1.332 345 F CB 0.512 39.508 39.000 -0.007 0.000 0.986 345 F HN 0.375 nan 8.300 nan 0.000 0.524 346 G N 0.804 109.719 108.800 0.192 0.000 2.681 346 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.220 346 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.220 346 G C -1.243 173.844 174.900 0.313 0.000 1.353 346 G CA -0.655 44.561 45.100 0.193 0.000 0.872 346 G HN 0.128 nan 8.290 nan 0.000 0.557 347 F N -0.122 119.860 119.950 0.053 0.000 2.686 347 F HA 0.665 5.191 4.527 -0.002 0.000 0.311 347 F C 0.853 176.682 175.800 0.047 0.000 1.128 347 F CA 1.468 59.494 58.000 0.042 0.000 0.946 347 F CB 1.425 40.428 39.000 0.004 0.000 1.336 347 F HN 2.489 nan 8.300 nan 0.000 0.457 348 G N 3.230 111.768 108.800 -0.438 0.000 2.645 348 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.239 348 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.239 348 G C 0.231 175.070 174.900 -0.101 0.000 1.331 348 G CA 0.143 45.102 45.100 -0.236 0.000 0.890 348 G HN 0.687 nan 8.290 nan 0.000 0.572 349 D N -0.427 119.952 120.400 -0.036 0.000 2.133 349 D HA -0.097 4.541 4.640 -0.003 0.000 0.195 349 D C 1.862 178.176 176.300 0.022 0.000 0.997 349 D CA 1.779 55.774 54.000 -0.008 0.000 0.840 349 D CB -0.298 40.487 40.800 -0.025 0.000 0.947 349 D HN 0.566 nan 8.370 nan 0.000 0.452 350 H N 0.067 119.139 119.070 0.003 0.000 2.556 350 H HA 0.074 4.629 4.556 -0.003 0.000 0.268 350 H C 0.638 176.022 175.328 0.093 0.000 0.996 350 H CA -0.114 55.963 56.048 0.048 0.000 1.157 350 H CB 0.190 29.917 29.762 -0.057 0.000 1.355 350 H HN 0.054 nan 8.280 nan 0.000 0.597 351 R N 1.144 121.728 120.500 0.139 0.000 2.523 351 R HA -0.085 4.254 4.340 -0.003 0.000 0.281 351 R C 0.011 176.372 176.300 0.101 0.000 0.969 351 R CA -0.050 56.116 56.100 0.111 0.000 1.093 351 R CB 0.058 30.377 30.300 0.032 0.000 0.917 351 R HN 0.258 nan 8.270 nan 0.000 0.408 352 C N 6.302 125.683 119.300 0.136 0.000 1.694 352 C HA -0.140 4.319 4.460 -0.003 0.000 0.433 352 C C 2.224 177.203 174.990 -0.018 0.000 1.519 352 C CA 0.164 59.247 59.018 0.109 0.000 1.542 352 C CB -1.473 26.424 27.740 0.262 0.000 2.847 352 C HN 0.950 nan 8.230 nan 0.000 0.589 353 I N 4.934 125.475 120.570 -0.047 0.000 2.493 353 I HA -0.062 4.106 4.170 -0.003 0.000 0.254 353 I C 1.970 177.923 176.117 -0.274 0.000 1.160 353 I CA 1.782 62.984 61.300 -0.163 0.000 1.445 353 I CB 0.050 37.912 38.000 -0.231 0.000 1.086 353 I HN 0.876 nan 8.210 nan 0.000 0.433 354 A N -0.215 122.441 122.820 -0.272 0.000 2.460 354 A HA 0.044 4.362 4.320 -0.003 0.000 0.258 354 A C 1.818 179.315 177.584 -0.144 0.000 1.300 354 A CA -0.141 51.803 52.037 -0.154 0.000 0.913 354 A CB -0.410 18.513 19.000 -0.128 0.000 1.031 354 A HN 0.516 nan 8.150 nan 0.000 0.512 355 E N 0.128 120.101 120.200 -0.379 0.000 2.070 355 E HA -0.284 4.064 4.350 -0.003 0.000 0.197 355 E C 1.394 177.556 176.600 -0.731 0.000 1.004 355 E CA 1.783 57.645 56.400 -0.898 0.000 0.805 355 E CB -0.212 28.877 29.700 -1.018 0.000 0.744 355 E HN 0.783 nan 8.360 nan 0.000 0.451 356 H N -0.178 118.769 119.070 -0.206 0.000 2.389 356 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 356 H C 2.290 177.602 175.328 -0.027 0.000 1.081 356 H CA 1.266 57.250 56.048 -0.107 0.000 1.345 356 H CB -0.358 29.382 29.762 -0.037 0.000 1.393 356 H HN 0.246 nan 8.280 nan 0.000 0.520 357 L N 1.215 122.523 121.223 0.141 0.000 2.027 357 L HA -0.019 4.319 4.340 -0.003 0.000 0.206 357 L C 2.599 179.536 176.870 0.113 0.000 1.074 357 L CA 1.798 56.736 54.840 0.163 0.000 0.745 357 L CB -0.869 41.359 42.059 0.281 0.000 0.898 357 L HN 0.160 nan 8.230 nan 0.000 0.433 358 A N -0.405 122.464 122.820 0.081 0.000 1.883 358 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 358 A C 2.338 180.010 177.584 0.146 0.000 1.186 358 A CA 2.122 54.245 52.037 0.142 0.000 0.624 358 A CB -0.594 18.577 19.000 0.285 0.000 0.822 358 A HN 0.520 nan 8.150 nan 0.000 0.444 359 K N -0.512 119.916 120.400 0.047 0.000 2.097 359 K HA -0.067 4.251 4.320 -0.003 0.000 0.206 359 K C 2.311 178.982 176.600 0.118 0.000 1.049 359 K CA 1.077 57.418 56.287 0.089 0.000 0.933 359 K CB -0.326 32.166 32.500 -0.014 0.000 0.717 359 K HN 0.462 nan 8.250 nan 0.000 0.442 360 A N 1.754 124.631 122.820 0.096 0.000 1.898 360 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 360 A C 1.923 179.567 177.584 0.099 0.000 1.181 360 A CA 1.390 53.485 52.037 0.097 0.000 0.620 360 A CB -0.312 18.741 19.000 0.088 0.000 0.819 360 A HN 0.296 nan 8.150 nan 0.000 0.442 361 E N -0.196 120.062 120.200 0.097 0.000 2.051 361 E HA -0.139 4.210 4.350 -0.003 0.000 0.192 361 E C 1.970 178.627 176.600 0.096 0.000 0.991 361 E CA 1.191 57.631 56.400 0.066 0.000 0.799 361 E CB -0.281 29.450 29.700 0.053 0.000 0.748 361 E HN 0.626 nan 8.360 nan 0.000 0.449 362 L N 0.519 121.850 121.223 0.179 0.000 2.093 362 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 362 L C 2.578 179.686 176.870 0.396 0.000 1.085 362 L CA 1.071 56.101 54.840 0.316 0.000 0.755 362 L CB -0.449 41.843 42.059 0.389 0.000 0.904 362 L HN 0.135 nan 8.230 nan 0.000 0.435 363 T N -1.203 113.526 114.554 0.291 0.000 2.821 363 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 363 T C 1.902 176.730 174.700 0.214 0.000 1.046 363 T CA 1.812 64.079 62.100 0.279 0.000 1.139 363 T CB -0.155 68.827 68.868 0.190 0.000 0.871 363 T HN 0.339 nan 8.240 nan 0.000 0.454 364 T N 1.562 116.199 114.554 0.139 0.000 2.777 364 T HA -0.032 4.317 4.350 -0.003 0.000 0.266 364 T C 2.150 176.885 174.700 0.058 0.000 1.040 364 T CA 0.671 62.819 62.100 0.080 0.000 1.141 364 T CB -0.410 68.481 68.868 0.039 0.000 0.868 364 T HN 0.129 nan 8.240 nan 0.000 0.444 365 V N 0.685 120.616 119.914 0.029 0.000 2.261 365 V HA -0.094 4.024 4.120 -0.003 0.000 0.246 365 V C 1.877 177.850 176.094 -0.202 0.000 1.047 365 V CA 1.646 63.889 62.300 -0.095 0.000 1.015 365 V CB -0.602 31.056 31.823 -0.276 0.000 0.642 365 V HN 0.486 nan 8.190 nan 0.000 0.446 366 F N 0.378 120.452 119.950 0.205 0.000 2.811 366 F HA 0.008 4.534 4.527 -0.003 0.000 0.301 366 F C 2.199 178.089 175.800 0.149 0.000 1.151 366 F CA 0.778 58.899 58.000 0.202 0.000 1.412 366 F CB -0.147 39.014 39.000 0.269 0.000 1.113 366 F HN 0.262 nan 8.300 nan 0.000 0.579 367 S N -2.701 113.129 115.700 0.217 0.000 2.540 367 S HA 0.095 4.564 4.470 -0.003 0.000 0.218 367 S C 1.196 175.840 174.600 0.073 0.000 0.977 367 S CA 0.441 58.731 58.200 0.149 0.000 0.918 367 S CB -0.079 63.199 63.200 0.130 0.000 0.806 367 S HN 0.155 nan 8.310 nan 0.000 0.496 368 T N 1.398 115.967 114.554 0.024 0.000 3.075 368 T HA 0.269 4.617 4.350 -0.003 0.000 0.251 368 T C 1.302 175.895 174.700 -0.179 0.000 0.979 368 T CA 0.287 62.348 62.100 -0.066 0.000 1.033 368 T CB -0.452 68.373 68.868 -0.073 0.000 1.104 368 T HN 0.183 nan 8.240 nan 0.000 0.473 369 L N 1.481 122.550 121.223 -0.256 0.000 2.010 369 L HA -0.156 4.182 4.340 -0.003 0.000 0.219 369 L C 1.716 178.278 176.870 -0.514 0.000 1.077 369 L CA 2.082 56.617 54.840 -0.507 0.000 0.773 369 L CB -0.865 40.786 42.059 -0.679 0.000 0.892 369 L HN 0.385 nan 8.230 nan 0.000 0.436 370 Y N -1.414 118.844 120.300 -0.070 0.000 2.529 370 Y HA -0.008 4.541 4.550 -0.003 0.000 0.290 370 Y C 2.373 178.242 175.900 -0.051 0.000 1.177 370 Y CA 0.206 58.290 58.100 -0.027 0.000 1.305 370 Y CB -0.114 38.349 38.460 0.004 0.000 1.047 370 Y HN 0.328 nan 8.280 nan 0.000 0.522 371 Q N 0.025 119.814 119.800 -0.019 0.000 2.165 371 Q HA -0.079 4.259 4.340 -0.003 0.000 0.197 371 Q C 2.011 177.918 176.000 -0.154 0.000 0.952 371 Q CA 0.784 56.558 55.803 -0.047 0.000 0.848 371 Q CB -0.014 28.693 28.738 -0.052 0.000 0.931 371 Q HN 0.299 nan 8.270 nan 0.000 0.470 372 K N 0.400 120.602 120.400 -0.329 0.000 2.001 372 K HA -0.042 4.276 4.320 -0.003 0.000 0.208 372 K C 0.089 176.282 176.600 -0.678 0.000 1.048 372 K CA 1.063 56.968 56.287 -0.636 0.000 0.932 372 K CB 0.067 31.952 32.500 -1.025 0.000 0.715 372 K HN 0.013 nan 8.250 nan 0.000 0.437 373 F N 1.176 121.024 119.950 -0.170 0.000 2.449 373 F HA 0.306 4.831 4.527 -0.003 0.000 0.344 373 F C -1.776 174.030 175.800 0.009 0.000 1.180 373 F CA -2.205 55.737 58.000 -0.096 0.000 1.209 373 F CB 1.633 40.515 39.000 -0.197 0.000 1.440 373 F HN 0.055 nan 8.300 nan 0.000 0.526 374 P HA -0.158 nan 4.420 nan 0.000 0.221 374 P C 0.280 177.706 177.300 0.211 0.000 1.145 374 P CA 1.437 64.654 63.100 0.194 0.000 0.795 374 P CB 0.363 32.133 31.700 0.117 0.000 0.775 375 D N -0.586 119.939 120.400 0.208 0.000 2.463 375 D HA 0.112 4.751 4.640 -0.003 0.000 0.224 375 D C 0.638 177.043 176.300 0.175 0.000 1.174 375 D CA -0.503 53.595 54.000 0.162 0.000 0.829 375 D CB -0.033 40.834 40.800 0.113 0.000 0.993 375 D HN 0.128 nan 8.370 nan 0.000 0.497 376 L N 1.615 122.980 121.223 0.237 0.000 2.525 376 L HA 0.051 4.389 4.340 -0.003 0.000 0.278 376 L C 0.047 177.019 176.870 0.170 0.000 1.218 376 L CA 0.800 55.754 54.840 0.190 0.000 0.878 376 L CB 0.280 42.415 42.059 0.127 0.000 1.127 376 L HN -0.156 nan 8.230 nan 0.000 0.492 377 K N 3.911 124.374 120.400 0.105 0.000 2.525 377 K HA 0.377 4.696 4.320 -0.003 0.000 0.254 377 K C -1.622 175.005 176.600 0.044 0.000 0.934 377 K CA -0.841 55.491 56.287 0.074 0.000 0.802 377 K CB 1.824 34.349 32.500 0.041 0.000 1.295 377 K HN 0.399 nan 8.250 nan 0.000 0.433 378 V N 3.302 123.239 119.914 0.040 0.000 2.529 378 V HA 0.046 4.164 4.120 -0.003 0.000 0.292 378 V C 1.246 177.337 176.094 -0.004 0.000 1.028 378 V CA 0.597 62.907 62.300 0.016 0.000 1.074 378 V CB 0.878 32.707 31.823 0.009 0.000 0.958 378 V HN 0.913 nan 8.190 nan 0.000 0.481 379 A N 5.185 127.995 122.820 -0.017 0.000 2.261 379 A HA 0.407 4.726 4.320 -0.003 0.000 0.208 379 A C 0.544 178.111 177.584 -0.028 0.000 1.223 379 A CA 0.572 52.592 52.037 -0.029 0.000 0.833 379 A CB -0.427 18.548 19.000 -0.041 0.000 0.830 379 A HN 1.051 nan 8.150 nan 0.000 0.483 380 V N -5.194 114.705 119.914 -0.025 0.000 3.078 380 V HA 0.650 4.768 4.120 -0.003 0.000 0.311 380 V C -3.311 172.771 176.094 -0.020 0.000 1.138 380 V CA -2.919 59.367 62.300 -0.025 0.000 1.007 380 V CB 1.293 33.097 31.823 -0.032 0.000 1.045 380 V HN 0.020 nan 8.190 nan 0.000 0.432 381 P HA 0.314 nan 4.420 nan 0.000 0.268 381 P C 1.119 178.415 177.300 -0.006 0.000 1.204 381 P CA -0.077 63.019 63.100 -0.007 0.000 0.768 381 P CB 0.557 32.256 31.700 -0.002 0.000 0.842 382 L N 2.060 123.282 121.223 -0.002 0.000 2.129 382 L HA -0.186 4.153 4.340 -0.003 0.000 0.212 382 L C 2.289 179.181 176.870 0.037 0.000 1.087 382 L CA 1.956 56.799 54.840 0.005 0.000 0.757 382 L CB -1.007 41.055 42.059 0.005 0.000 0.896 382 L HN 0.597 nan 8.230 nan 0.000 0.434 383 G N -1.040 107.785 108.800 0.042 0.000 2.744 383 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.211 383 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.211 383 G C 1.531 176.470 174.900 0.066 0.000 1.143 383 G CA 0.090 45.231 45.100 0.069 0.000 0.788 383 G HN 0.129 nan 8.290 nan 0.000 0.534 384 K N 0.063 120.479 120.400 0.027 0.000 2.358 384 K HA 0.270 4.588 4.320 -0.003 0.000 0.200 384 K C 0.633 177.213 176.600 -0.035 0.000 1.030 384 K CA -0.574 55.718 56.287 0.008 0.000 1.097 384 K CB 0.510 33.007 32.500 -0.004 0.000 0.862 384 K HN 0.293 nan 8.250 nan 0.000 0.534 385 I N 2.372 122.890 120.570 -0.088 0.000 2.845 385 I HA -0.162 4.006 4.170 -0.003 0.000 0.296 385 I C 0.897 176.831 176.117 -0.306 0.000 1.216 385 I CA 0.489 61.626 61.300 -0.271 0.000 1.438 385 I CB 0.109 37.799 38.000 -0.516 0.000 1.342 385 I HN 0.100 nan 8.210 nan 0.000 0.577 386 N N 6.348 124.895 118.700 -0.256 0.000 2.555 386 N HA 0.129 4.867 4.740 -0.003 0.000 0.244 386 N C -0.874 174.536 175.510 -0.166 0.000 1.114 386 N CA -0.375 52.590 53.050 -0.141 0.000 0.963 386 N CB 0.320 38.758 38.487 -0.081 0.000 1.276 386 N HN 0.355 nan 8.380 nan 0.000 0.510 387 Y N 0.676 120.973 120.300 -0.006 0.000 2.295 387 Y HA 0.089 4.638 4.550 -0.003 0.000 0.331 387 Y C 1.592 177.484 175.900 -0.013 0.000 1.311 387 Y CA -0.640 57.454 58.100 -0.011 0.000 1.430 387 Y CB 0.634 39.090 38.460 -0.007 0.000 1.339 387 Y HN 0.321 nan 8.280 nan 0.000 0.552 388 T N -0.223 114.438 114.554 0.179 0.000 2.856 388 T HA 0.218 4.566 4.350 -0.003 0.000 0.306 388 T C -2.572 172.167 174.700 0.066 0.000 1.062 388 T CA -1.774 60.375 62.100 0.081 0.000 1.083 388 T CB 0.385 69.284 68.868 0.051 0.000 0.984 388 T HN 0.243 nan 8.240 nan 0.000 0.542 389 P HA 0.078 nan 4.420 nan 0.000 0.264 389 P C 1.084 178.385 177.300 0.001 0.000 1.183 389 P CA -0.088 63.021 63.100 0.015 0.000 0.763 389 P CB 0.235 31.934 31.700 -0.001 0.000 0.807 390 L N 2.108 123.328 121.223 -0.006 0.000 2.189 390 L HA -0.227 4.111 4.340 -0.003 0.000 0.214 390 L C 1.561 178.409 176.870 -0.036 0.000 1.097 390 L CA 1.705 56.530 54.840 -0.025 0.000 0.764 390 L CB -0.911 41.130 42.059 -0.030 0.000 0.900 390 L HN 0.505 nan 8.230 nan 0.000 0.436 391 N N -0.857 117.820 118.700 -0.039 0.000 2.370 391 N HA -0.017 4.721 4.740 -0.003 0.000 0.198 391 N C 0.548 176.016 175.510 -0.070 0.000 1.156 391 N CA 0.148 53.162 53.050 -0.061 0.000 0.839 391 N CB 0.177 38.629 38.487 -0.059 0.000 0.989 391 N HN 0.111 nan 8.380 nan 0.000 0.468 392 R N -0.038 120.433 120.500 -0.048 0.000 2.919 392 R HA 0.315 4.653 4.340 -0.003 0.000 0.260 392 R C -0.696 175.587 176.300 -0.027 0.000 1.067 392 R CA -0.709 55.365 56.100 -0.042 0.000 1.003 392 R CB 0.795 31.079 30.300 -0.027 0.000 1.192 392 R HN 0.197 nan 8.270 nan 0.000 0.488 393 D N 0.630 121.018 120.400 -0.021 0.000 2.419 393 D HA -0.046 4.592 4.640 -0.003 0.000 0.236 393 D C -0.082 176.221 176.300 0.004 0.000 1.165 393 D CA 0.237 54.234 54.000 -0.004 0.000 0.882 393 D CB 1.162 41.957 40.800 -0.008 0.000 1.201 393 D HN 0.034 nan 8.370 nan 0.000 0.443 394 V N 1.235 121.157 119.914 0.014 0.000 2.763 394 V HA 0.468 4.587 4.120 -0.003 0.000 0.306 394 V C 0.613 176.717 176.094 0.017 0.000 1.059 394 V CA 1.014 63.322 62.300 0.014 0.000 1.138 394 V CB 0.587 32.425 31.823 0.026 0.000 0.940 394 V HN 0.730 nan 8.190 nan 0.000 0.489 395 G N 5.436 114.270 108.800 0.057 0.000 2.349 395 G HA2 0.455 4.413 3.960 -0.003 0.000 0.294 395 G HA3 0.455 4.413 3.960 -0.003 0.000 0.294 395 G C -1.774 173.203 174.900 0.128 0.000 1.380 395 G CA -0.730 44.405 45.100 0.058 0.000 0.811 395 G HN 0.760 nan 8.290 nan 0.000 0.519 396 I N 0.710 121.309 120.570 0.049 0.000 2.498 396 I HA 0.274 4.442 4.170 -0.003 0.000 0.290 396 I C 1.015 177.117 176.117 -0.025 0.000 1.032 396 I CA -0.860 60.431 61.300 -0.015 0.000 1.073 396 I CB 2.327 40.277 38.000 -0.084 0.000 1.251 396 I HN 0.292 nan 8.210 nan 0.000 0.426 397 V N 3.875 123.768 119.914 -0.035 0.000 2.283 397 V HA -0.124 3.995 4.120 -0.003 0.000 0.243 397 V C 0.227 176.300 176.094 -0.036 0.000 1.039 397 V CA 1.625 63.909 62.300 -0.028 0.000 1.016 397 V CB -0.599 31.212 31.823 -0.021 0.000 0.650 397 V HN 0.979 nan 8.190 nan 0.000 0.449 398 D N -1.876 118.492 120.400 -0.053 0.000 2.602 398 D HA 0.526 5.164 4.640 -0.003 0.000 0.236 398 D C -1.232 175.031 176.300 -0.062 0.000 1.209 398 D CA -0.600 53.373 54.000 -0.044 0.000 0.831 398 D CB 2.180 42.960 40.800 -0.034 0.000 1.478 398 D HN -0.020 nan 8.370 nan 0.000 0.438 399 L N 1.133 122.332 121.223 -0.039 0.000 2.529 399 L HA 0.481 4.819 4.340 -0.003 0.000 0.260 399 L C -2.859 174.000 176.870 -0.018 0.000 0.997 399 L CA -1.626 53.190 54.840 -0.040 0.000 0.885 399 L CB 1.760 43.804 42.059 -0.024 0.000 1.185 399 L HN 0.294 nan 8.230 nan 0.000 0.442 400 P HA 0.293 nan 4.420 nan 0.000 0.267 400 P C -0.953 176.342 177.300 -0.008 0.000 1.205 400 P CA 0.056 63.146 63.100 -0.017 0.000 0.765 400 P CB 0.994 32.677 31.700 -0.027 0.000 0.828 401 V N 1.920 121.837 119.914 0.005 0.000 3.130 401 V HA 0.785 4.903 4.120 -0.003 0.000 0.310 401 V C -0.494 175.596 176.094 -0.007 0.000 1.158 401 V CA -1.130 61.183 62.300 0.021 0.000 1.029 401 V CB 2.323 34.178 31.823 0.053 0.000 1.057 401 V HN 0.489 nan 8.190 nan 0.000 0.436 402 I N 0.092 120.641 120.570 -0.034 0.000 2.969 402 I HA 0.949 5.117 4.170 -0.003 0.000 0.307 402 I C -1.047 174.976 176.117 -0.156 0.000 1.149 402 I CA -0.739 60.411 61.300 -0.250 0.000 1.008 402 I CB 2.261 40.128 38.000 -0.222 0.000 1.232 402 I HN 0.964 nan 8.210 nan 0.000 0.435 403 F N 0.000 119.814 119.950 -0.226 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.859 58.000 -0.235 0.000 1.383 403 F CB 0.000 38.627 39.000 -0.623 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574