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 2gau_1_A DATA FIRST_RESID 10 DATA SEQUENCE LGHLLRDVWS LLNEEERELL DKEIQPFPCK KASTVFSEGD IPNNLFYLYE DATA SEQUENCE GKIKILRXXX XXRFHISRIV KPGQFFGMRP YFAEETCSST AIAVENSKVL DATA SEQUENCE AIPVEAIEAL LKGNTSFCRY FLKALAKELG YAERRTVTLT QKHVRGRLAE DATA SEQUENCE TLLILKENFG FENDGATLSI YLSREELATL SNMTVSNAIR TLSTFVSERM DATA SEQUENCE LALDGKRIKI IDCDRLQKTA RSG 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.619 176.870 -0.418 0.000 1.165 10 L CA 0.000 54.698 54.840 -0.236 0.000 0.813 10 L CB 0.000 41.954 42.059 -0.175 0.000 0.961 11 G N 0.962 109.532 108.800 -0.384 0.000 2.450 11 G HA2 -0.281 3.682 3.960 0.005 0.000 0.220 11 G HA3 -0.281 3.682 3.960 0.005 0.000 0.220 11 G C 1.293 175.585 174.900 -1.014 0.000 1.130 11 G CA 1.320 46.141 45.100 -0.465 0.000 0.760 11 G HN 0.642 nan 8.290 nan 0.000 0.557 12 H N 0.544 118.615 119.070 -1.666 0.000 2.489 12 H HA 0.086 4.645 4.556 0.005 0.000 0.293 12 H C 2.200 177.118 175.328 -0.684 0.000 1.066 12 H CA 0.769 55.801 56.048 -1.693 0.000 1.305 12 H CB -0.540 28.463 29.762 -1.265 0.000 1.386 12 H HN 0.351 nan 8.280 nan 0.000 0.551 13 L N 0.456 121.006 121.223 -1.120 0.000 2.275 13 L HA -0.088 4.255 4.340 0.005 0.000 0.215 13 L C 0.679 177.361 176.870 -0.312 0.000 1.119 13 L CA 0.211 54.646 54.840 -0.675 0.000 0.790 13 L CB -0.245 41.322 42.059 -0.820 0.000 0.919 13 L HN 0.101 nan 8.230 nan 0.000 0.443 14 L N 0.556 121.504 121.223 -0.458 0.000 2.391 14 L HA 0.081 4.423 4.340 0.005 0.000 0.249 14 L C 1.681 178.473 176.870 -0.131 0.000 1.308 14 L CA 0.668 55.182 54.840 -0.543 0.000 1.209 14 L CB -0.417 41.301 42.059 -0.567 0.000 1.401 14 L HN 0.083 nan 8.230 nan 0.000 0.416 15 R N 0.588 121.090 120.500 0.003 0.000 2.094 15 R HA -0.193 4.150 4.340 0.005 0.000 0.239 15 R C 1.120 177.504 176.300 0.141 0.000 1.137 15 R CA 2.079 58.243 56.100 0.107 0.000 0.943 15 R CB 0.186 30.566 30.300 0.133 0.000 0.850 15 R HN 0.557 nan 8.270 nan 0.000 0.433 16 D N -0.250 120.223 120.400 0.123 0.000 2.097 16 D HA -0.126 4.517 4.640 0.005 0.000 0.195 16 D C 2.002 178.296 176.300 -0.011 0.000 0.989 16 D CA 1.185 55.246 54.000 0.102 0.000 0.827 16 D CB -0.261 40.666 40.800 0.212 0.000 0.966 16 D HN 0.111 nan 8.370 nan 0.000 0.456 17 V N 0.803 120.638 119.914 -0.132 0.000 2.358 17 V HA -0.181 3.942 4.120 0.005 0.000 0.246 17 V C 2.194 178.350 176.094 0.104 0.000 1.047 17 V CA 1.152 63.370 62.300 -0.137 0.000 1.035 17 V CB -0.443 31.309 31.823 -0.118 0.000 0.658 17 V HN 0.394 nan 8.190 nan 0.000 0.452 18 W N 1.315 122.585 121.300 -0.049 0.000 2.325 18 W HA -0.269 4.394 4.660 0.004 0.000 0.299 18 W C 2.693 179.209 176.519 -0.004 0.000 1.215 18 W CA 2.119 59.452 57.345 -0.020 0.000 1.244 18 W CB -0.192 29.264 29.460 -0.006 0.000 1.140 18 W HN 0.521 nan 8.180 nan 0.000 0.523 19 S N 0.285 116.059 115.700 0.124 0.000 2.474 19 S HA -0.163 4.309 4.470 0.005 0.000 0.235 19 S C 1.697 176.276 174.600 -0.035 0.000 0.997 19 S CA 1.137 59.355 58.200 0.030 0.000 0.949 19 S CB -0.845 62.405 63.200 0.084 0.000 0.766 19 S HN 0.354 nan 8.310 nan 0.000 0.517 20 L N 0.308 121.514 121.223 -0.027 0.000 2.558 20 L HA 0.378 4.721 4.340 0.005 0.000 0.225 20 L C 0.362 177.185 176.870 -0.078 0.000 1.128 20 L CA 0.080 54.911 54.840 -0.014 0.000 0.868 20 L CB -0.234 41.861 42.059 0.060 0.000 1.006 20 L HN 0.260 nan 8.230 nan 0.000 0.454 21 L N 0.791 121.900 121.223 -0.190 0.000 2.322 21 L HA 0.280 4.623 4.340 0.005 0.000 0.279 21 L C 0.037 176.721 176.870 -0.309 0.000 1.036 21 L CA -0.776 53.894 54.840 -0.283 0.000 0.807 21 L CB 1.238 43.049 42.059 -0.412 0.000 1.226 21 L HN 0.164 nan 8.230 nan 0.000 0.433 22 N N 0.642 119.197 118.700 -0.242 0.000 2.431 22 N HA 0.028 4.771 4.740 0.005 0.000 0.289 22 N C 0.543 175.907 175.510 -0.243 0.000 1.277 22 N CA -0.474 52.453 53.050 -0.205 0.000 0.972 22 N CB 0.462 38.868 38.487 -0.134 0.000 1.143 22 N HN 0.454 nan 8.380 nan 0.000 0.578 23 E N -0.558 119.536 120.200 -0.176 0.000 2.072 23 E HA -0.171 4.182 4.350 0.005 0.000 0.191 23 E C 1.460 177.977 176.600 -0.139 0.000 0.985 23 E CA 1.223 57.529 56.400 -0.157 0.000 0.801 23 E CB -0.233 29.409 29.700 -0.096 0.000 0.750 23 E HN 0.759 nan 8.360 nan 0.000 0.452 24 E N 0.042 120.171 120.200 -0.118 0.000 2.106 24 E HA -0.207 4.146 4.350 0.005 0.000 0.192 24 E C 1.714 178.241 176.600 -0.121 0.000 0.984 24 E CA 1.131 57.473 56.400 -0.097 0.000 0.806 24 E CB 0.031 29.683 29.700 -0.080 0.000 0.750 24 E HN 0.314 nan 8.360 nan 0.000 0.458 25 E N -0.014 120.085 120.200 -0.169 0.000 2.106 25 E HA -0.133 4.220 4.350 0.005 0.000 0.192 25 E C 2.246 178.710 176.600 -0.226 0.000 0.984 25 E CA 0.663 56.939 56.400 -0.208 0.000 0.806 25 E CB 0.048 29.593 29.700 -0.258 0.000 0.750 25 E HN 0.147 nan 8.360 nan 0.000 0.458 26 R N 0.882 121.186 120.500 -0.327 0.000 2.081 26 R HA -0.148 4.194 4.340 0.005 0.000 0.235 26 R C 2.185 178.466 176.300 -0.031 0.000 1.131 26 R CA 1.374 57.217 56.100 -0.429 0.000 0.960 26 R CB -0.137 29.661 30.300 -0.836 0.000 0.856 26 R HN 0.237 nan 8.270 nan 0.000 0.436 27 E N 0.543 120.720 120.200 -0.038 0.000 2.058 27 E HA -0.228 4.125 4.350 0.005 0.000 0.194 27 E C 1.973 178.588 176.600 0.025 0.000 0.997 27 E CA 1.146 57.559 56.400 0.023 0.000 0.801 27 E CB -0.158 29.536 29.700 -0.010 0.000 0.746 27 E HN 0.121 nan 8.360 nan 0.000 0.450 28 L N 1.052 122.264 121.223 -0.018 0.000 2.017 28 L HA -0.156 4.186 4.340 0.005 0.000 0.208 28 L C 2.230 179.104 176.870 0.007 0.000 1.073 28 L CA 1.369 56.196 54.840 -0.022 0.000 0.745 28 L CB -0.563 41.459 42.059 -0.062 0.000 0.894 28 L HN 0.113 nan 8.230 nan 0.000 0.432 29 L N -0.150 121.090 121.223 0.028 0.000 1.989 29 L HA -0.236 4.107 4.340 0.005 0.000 0.211 29 L C 2.165 179.111 176.870 0.127 0.000 1.071 29 L CA 2.064 56.960 54.840 0.095 0.000 0.749 29 L CB -1.125 41.050 42.059 0.192 0.000 0.890 29 L HN 0.334 nan 8.230 nan 0.000 0.431 30 D N -0.435 120.082 120.400 0.194 0.000 2.158 30 D HA -0.243 4.400 4.640 0.005 0.000 0.197 30 D C 2.183 178.523 176.300 0.066 0.000 0.995 30 D CA 1.294 55.375 54.000 0.136 0.000 0.846 30 D CB -0.057 40.853 40.800 0.183 0.000 0.941 30 D HN 0.383 nan 8.370 nan 0.000 0.456 31 K N 0.289 120.721 120.400 0.053 0.000 2.097 31 K HA -0.109 4.214 4.320 0.005 0.000 0.205 31 K C 1.470 178.080 176.600 0.017 0.000 1.050 31 K CA 0.941 57.245 56.287 0.027 0.000 0.938 31 K CB 0.330 32.840 32.500 0.016 0.000 0.718 31 K HN -0.013 nan 8.250 nan 0.000 0.442 32 E N 0.355 120.563 120.200 0.015 0.000 2.307 32 E HA 0.043 4.396 4.350 0.005 0.000 0.195 32 E C 0.718 177.320 176.600 0.004 0.000 0.975 32 E CA -0.077 56.324 56.400 0.001 0.000 0.878 32 E CB 0.154 29.845 29.700 -0.015 0.000 0.845 32 E HN 0.314 nan 8.360 nan 0.000 0.488 33 I N 2.384 122.963 120.570 0.014 0.000 2.710 33 I HA -0.100 4.072 4.170 0.005 0.000 0.286 33 I C -0.272 175.857 176.117 0.021 0.000 1.181 33 I CA 0.391 61.699 61.300 0.014 0.000 1.430 33 I CB 0.320 38.325 38.000 0.009 0.000 1.367 33 I HN -0.156 nan 8.210 nan 0.000 0.577 34 Q N 7.861 127.687 119.800 0.043 0.000 2.347 34 Q HA 0.470 4.813 4.340 0.005 0.000 0.271 34 Q C -2.432 173.641 176.000 0.122 0.000 1.064 34 Q CA -2.010 53.838 55.803 0.074 0.000 0.800 34 Q CB 1.737 30.535 28.738 0.099 0.000 1.304 34 Q HN 0.384 nan 8.270 nan 0.000 0.438 35 P HA 0.124 nan 4.420 nan 0.000 0.268 35 P C -0.941 176.492 177.300 0.223 0.000 1.205 35 P CA 0.114 63.294 63.100 0.134 0.000 0.771 35 P CB 0.251 31.992 31.700 0.068 0.000 0.858 36 F N 4.454 124.472 119.950 0.115 0.000 2.610 36 F HA 0.376 4.906 4.527 0.005 0.000 0.355 36 F C -2.266 173.602 175.800 0.112 0.000 1.140 36 F CA -2.727 55.359 58.000 0.144 0.000 1.037 36 F CB 1.404 40.552 39.000 0.247 0.000 1.287 36 F HN 0.177 nan 8.300 nan 0.000 0.457 37 P HA -0.004 nan 4.420 nan 0.000 0.264 37 P C -0.655 176.651 177.300 0.010 0.000 1.193 37 P CA 0.154 63.214 63.100 -0.066 0.000 0.763 37 P CB 1.028 32.640 31.700 -0.147 0.000 0.810 38 C N 5.029 124.380 119.300 0.086 0.000 3.498 38 C HA 0.226 4.689 4.460 0.005 0.000 0.218 38 C C 0.514 175.533 174.990 0.048 0.000 1.284 38 C CA -0.732 58.355 59.018 0.114 0.000 1.343 38 C CB -0.944 26.918 27.740 0.204 0.000 1.825 38 C HN 0.606 nan 8.230 nan 0.000 0.518 39 K N 2.456 122.866 120.400 0.017 0.000 2.355 39 K HA 0.123 4.446 4.320 0.005 0.000 0.270 39 K C 0.421 177.012 176.600 -0.016 0.000 1.003 39 K CA -0.067 56.218 56.287 -0.002 0.000 0.957 39 K CB 0.544 33.036 32.500 -0.012 0.000 0.939 39 K HN 0.664 nan 8.250 nan 0.000 0.482 40 K N 2.300 122.685 120.400 -0.026 0.000 2.543 40 K HA -0.176 4.147 4.320 0.005 0.000 0.279 40 K C 0.210 176.782 176.600 -0.048 0.000 1.001 40 K CA 1.162 57.423 56.287 -0.043 0.000 1.088 40 K CB 0.021 32.495 32.500 -0.043 0.000 0.863 40 K HN 0.802 nan 8.250 nan 0.000 0.488 41 A N 1.565 124.346 122.820 -0.064 0.000 3.601 41 A HA -0.212 4.110 4.320 0.005 0.000 0.266 41 A C 0.409 177.956 177.584 -0.061 0.000 1.077 41 A CA 1.416 53.412 52.037 -0.070 0.000 1.228 41 A CB -2.533 16.431 19.000 -0.060 0.000 1.099 41 A HN 1.001 nan 8.150 nan 0.000 0.916 42 S N -0.138 115.535 115.700 -0.044 0.000 2.614 42 S HA 0.596 5.069 4.470 0.005 0.000 0.265 42 S C 0.221 174.799 174.600 -0.036 0.000 1.303 42 S CA 0.599 58.783 58.200 -0.026 0.000 1.000 42 S CB 1.403 64.602 63.200 -0.002 0.000 0.935 42 S HN 1.966 nan 8.310 nan 0.000 0.551 43 T N -0.034 114.510 114.554 -0.016 0.000 2.797 43 T HA 0.458 4.811 4.350 0.005 0.000 0.279 43 T C 0.791 175.495 174.700 0.008 0.000 0.991 43 T CA -0.815 61.255 62.100 -0.050 0.000 0.979 43 T CB 0.949 69.782 68.868 -0.058 0.000 0.943 43 T HN 0.429 nan 8.240 nan 0.000 0.444 44 V N 3.649 123.483 119.914 -0.134 0.000 2.407 44 V HA 0.232 4.355 4.120 0.005 0.000 0.245 44 V C 0.541 176.545 176.094 -0.150 0.000 1.041 44 V CA 1.187 63.360 62.300 -0.212 0.000 1.040 44 V CB -1.114 30.389 31.823 -0.534 0.000 0.671 44 V HN 0.915 nan 8.190 nan 0.000 0.455 45 F N -2.692 117.203 119.950 -0.092 0.000 2.741 45 F HA 0.799 5.328 4.527 0.004 0.000 0.313 45 F C -0.836 174.988 175.800 0.039 0.000 1.153 45 F CA -1.279 56.721 58.000 0.001 0.000 0.931 45 F CB 1.096 40.101 39.000 0.008 0.000 1.335 45 F HN -0.316 nan 8.300 nan 0.000 0.460 46 S N -0.063 115.876 115.700 0.397 0.000 2.536 46 S HA 0.335 4.808 4.470 0.005 0.000 0.298 46 S C -1.022 173.761 174.600 0.305 0.000 1.083 46 S CA -0.858 57.502 58.200 0.266 0.000 0.995 46 S CB 1.761 65.061 63.200 0.167 0.000 1.058 46 S HN 0.804 nan 8.310 nan 0.000 0.488 47 E N 0.606 120.958 120.200 0.253 0.000 2.765 47 E HA 0.169 4.522 4.350 0.005 0.000 0.256 47 E C 1.187 177.875 176.600 0.148 0.000 0.935 47 E CA 1.242 57.764 56.400 0.203 0.000 0.954 47 E CB -0.145 29.664 29.700 0.180 0.000 0.908 47 E HN 0.973 nan 8.360 nan 0.000 0.500 48 G N 3.895 112.764 108.800 0.116 0.000 2.234 48 G HA2 -0.235 3.728 3.960 0.005 0.000 0.235 48 G HA3 -0.235 3.728 3.960 0.005 0.000 0.235 48 G C -0.151 174.793 174.900 0.073 0.000 0.997 48 G CA 0.090 45.239 45.100 0.082 0.000 0.623 48 G HN 0.651 nan 8.290 nan 0.000 0.514 49 D N 1.116 121.572 120.400 0.093 0.000 2.399 49 D HA 0.388 5.031 4.640 0.005 0.000 0.241 49 D C 1.091 177.407 176.300 0.028 0.000 1.133 49 D CA -0.045 54.002 54.000 0.079 0.000 0.890 49 D CB 0.583 41.458 40.800 0.126 0.000 1.201 49 D HN 0.180 nan 8.370 nan 0.000 0.432 50 I N 3.449 124.035 120.570 0.027 0.000 2.352 50 I HA 0.153 4.326 4.170 0.005 0.000 0.290 50 I C -1.932 174.178 176.117 -0.012 0.000 1.036 50 I CA -1.977 59.325 61.300 0.004 0.000 1.336 50 I CB 0.331 38.340 38.000 0.014 0.000 1.407 50 I HN 0.019 nan 8.210 nan 0.000 0.497 51 P HA 0.146 nan 4.420 nan 0.000 0.262 51 P C 0.035 177.301 177.300 -0.057 0.000 1.199 51 P CA 0.352 63.407 63.100 -0.075 0.000 0.763 51 P CB 0.488 32.144 31.700 -0.075 0.000 0.790 52 N N 1.395 120.053 118.700 -0.070 0.000 2.332 52 N HA 0.086 4.829 4.740 0.005 0.000 0.190 52 N C -0.080 175.313 175.510 -0.195 0.000 1.117 52 N CA -0.055 52.946 53.050 -0.082 0.000 0.883 52 N CB 0.322 38.803 38.487 -0.010 0.000 1.089 52 N HN 0.349 nan 8.380 nan 0.000 0.480 53 N N 0.427 118.929 118.700 -0.329 0.000 2.329 53 N HA 0.302 5.045 4.740 0.005 0.000 0.282 53 N C -1.617 173.430 175.510 -0.771 0.000 1.198 53 N CA -0.526 52.160 53.050 -0.606 0.000 0.790 53 N CB 2.323 40.264 38.487 -0.911 0.000 1.579 53 N HN -0.142 nan 8.380 nan 0.000 0.475 54 L N 1.041 121.855 121.223 -0.681 0.000 2.379 54 L HA 0.536 4.879 4.340 0.005 0.000 0.269 54 L C -0.685 175.799 176.870 -0.643 0.000 1.084 54 L CA 0.011 54.553 54.840 -0.496 0.000 0.802 54 L CB 0.154 42.060 42.059 -0.255 0.000 1.175 54 L HN 0.422 nan 8.230 nan 0.000 0.448 55 F N 1.774 121.601 119.950 -0.205 0.000 2.520 55 F HA 0.405 4.935 4.527 0.005 0.000 0.322 55 F C -0.693 174.967 175.800 -0.233 0.000 1.103 55 F CA -0.669 57.079 58.000 -0.419 0.000 0.926 55 F CB 1.363 39.678 39.000 -1.141 0.000 1.154 55 F HN 0.230 nan 8.300 nan 0.000 0.453 56 Y N 3.757 124.016 120.300 -0.069 0.000 2.341 56 Y HA 0.589 5.142 4.550 0.005 0.000 0.338 56 Y C -1.177 174.797 175.900 0.124 0.000 0.965 56 Y CA -1.379 56.591 58.100 -0.217 0.000 1.108 56 Y CB 1.396 39.575 38.460 -0.469 0.000 1.180 56 Y HN 0.550 nan 8.280 nan 0.000 0.458 57 L N 8.317 129.393 121.223 -0.245 0.000 2.312 57 L HA 0.164 4.507 4.340 0.005 0.000 0.287 57 L C 0.003 176.679 176.870 -0.323 0.000 1.091 57 L CA 0.275 55.060 54.840 -0.090 0.000 0.846 57 L CB -0.412 41.620 42.059 -0.046 0.000 1.219 57 L HN 0.874 nan 8.230 nan 0.000 0.439 58 Y N 3.961 124.181 120.300 -0.135 0.000 2.176 58 Y HA 0.167 4.720 4.550 0.005 0.000 0.291 58 Y C 0.535 176.418 175.900 -0.028 0.000 1.122 58 Y CA 0.922 59.009 58.100 -0.022 0.000 1.128 58 Y CB 0.450 38.980 38.460 0.116 0.000 1.005 58 Y HN 0.612 nan 8.280 nan 0.000 0.509 59 E N -0.948 119.179 120.200 -0.120 0.000 2.356 59 E HA 0.479 4.832 4.350 0.005 0.000 0.275 59 E C -0.396 176.170 176.600 -0.056 0.000 0.904 59 E CA -0.066 56.226 56.400 -0.180 0.000 0.757 59 E CB 2.127 31.730 29.700 -0.162 0.000 1.232 59 E HN 0.435 nan 8.360 nan 0.000 0.442 60 G N 2.152 110.917 108.800 -0.059 0.000 2.384 60 G HA2 -0.101 3.862 3.960 0.005 0.000 0.204 60 G HA3 -0.101 3.862 3.960 0.005 0.000 0.204 60 G C -1.386 173.486 174.900 -0.045 0.000 1.237 60 G CA -0.852 44.224 45.100 -0.041 0.000 1.060 60 G HN 0.379 nan 8.290 nan 0.000 0.514 61 K N -0.405 119.943 120.400 -0.088 0.000 2.550 61 K HA 0.596 4.919 4.320 0.005 0.000 0.252 61 K C -1.297 175.186 176.600 -0.194 0.000 0.943 61 K CA -0.882 55.331 56.287 -0.123 0.000 0.806 61 K CB 2.403 34.766 32.500 -0.228 0.000 1.289 61 K HN 0.444 nan 8.250 nan 0.000 0.435 62 I N 3.130 123.544 120.570 -0.261 0.000 2.466 62 I HA 0.243 4.415 4.170 0.005 0.000 0.289 62 I C -0.134 175.798 176.117 -0.309 0.000 1.026 62 I CA -0.846 60.228 61.300 -0.375 0.000 1.078 62 I CB 1.745 39.296 38.000 -0.749 0.000 1.249 62 I HN 0.600 nan 8.210 nan 0.000 0.429 63 K N 6.147 126.392 120.400 -0.258 0.000 2.172 63 K HA 0.631 4.954 4.320 0.005 0.000 0.276 63 K C -0.936 175.547 176.600 -0.195 0.000 1.013 63 K CA -0.625 55.544 56.287 -0.197 0.000 0.913 63 K CB 1.984 34.381 32.500 -0.171 0.000 1.055 63 K HN 0.302 nan 8.250 nan 0.000 0.461 64 I N 4.801 125.296 120.570 -0.124 0.000 2.339 64 I HA 0.282 4.455 4.170 0.005 0.000 0.290 64 I C -0.441 175.671 176.117 -0.009 0.000 0.994 64 I CA -0.905 60.363 61.300 -0.053 0.000 1.191 64 I CB 0.593 38.618 38.000 0.042 0.000 1.343 64 I HN 0.688 nan 8.210 nan 0.000 0.458 65 L N 6.122 127.359 121.223 0.024 0.000 2.376 65 L HA 0.912 5.255 4.340 0.005 0.000 0.258 65 L C -0.501 176.493 176.870 0.207 0.000 1.013 65 L CA -0.709 54.184 54.840 0.088 0.000 0.822 65 L CB 2.076 44.144 42.059 0.015 0.000 1.388 65 L HN 0.749 nan 8.230 nan 0.000 0.413 73 F N 0.461 120.439 119.950 0.047 0.000 2.450 73 F HA 0.406 4.935 4.527 0.004 0.000 0.328 73 F C 0.437 176.301 175.800 0.107 0.000 1.068 73 F CA -0.289 57.748 58.000 0.062 0.000 1.007 73 F CB 1.277 40.295 39.000 0.031 0.000 1.251 73 F HN 0.446 nan 8.300 nan 0.000 0.492 74 H N 1.655 120.854 119.070 0.215 0.000 2.609 74 H HA 0.535 5.093 4.556 0.003 0.000 0.344 74 H C -1.160 174.244 175.328 0.127 0.000 1.040 74 H CA -0.603 55.522 56.048 0.127 0.000 1.216 74 H CB 0.971 30.781 29.762 0.081 0.000 1.529 74 H HN 0.463 nan 8.280 nan 0.000 0.519 75 I N 4.906 125.240 120.570 -0.393 0.000 2.297 75 I HA 0.081 4.254 4.170 0.005 0.000 0.291 75 I C 1.073 176.882 176.117 -0.514 0.000 1.033 75 I CA -0.089 61.026 61.300 -0.307 0.000 1.253 75 I CB 1.539 39.427 38.000 -0.187 0.000 1.396 75 I HN 0.775 nan 8.210 nan 0.000 0.476 76 S N 6.545 122.111 115.700 -0.224 0.000 2.446 76 S HA 0.078 4.551 4.470 0.005 0.000 0.225 76 S C 0.715 175.315 174.600 -0.000 0.000 1.016 76 S CA -0.031 58.142 58.200 -0.045 0.000 0.943 76 S CB 0.141 63.445 63.200 0.173 0.000 0.786 76 S HN 0.791 nan 8.310 nan 0.000 0.508 77 R N -0.563 119.926 120.500 -0.018 0.000 2.709 77 R HA 0.562 4.905 4.340 0.005 0.000 0.270 77 R C -2.166 174.121 176.300 -0.023 0.000 1.038 77 R CA -0.943 55.158 56.100 0.003 0.000 0.872 77 R CB 0.419 30.752 30.300 0.056 0.000 1.259 77 R HN 0.202 nan 8.270 nan 0.000 0.473 78 I N 2.482 123.059 120.570 0.012 0.000 2.355 78 I HA 0.266 4.439 4.170 0.005 0.000 0.288 78 I C -0.006 176.171 176.117 0.100 0.000 0.999 78 I CA -1.309 60.010 61.300 0.031 0.000 1.163 78 I CB 2.036 40.064 38.000 0.047 0.000 1.316 78 I HN 0.321 nan 8.210 nan 0.000 0.454 79 V N 7.048 126.947 119.914 -0.025 0.000 2.637 79 V HA 0.108 4.231 4.120 0.005 0.000 0.296 79 V C 0.489 176.601 176.094 0.031 0.000 1.046 79 V CA -0.291 61.977 62.300 -0.053 0.000 1.066 79 V CB 0.611 32.283 31.823 -0.251 0.000 0.968 79 V HN 0.768 nan 8.190 nan 0.000 0.483 80 K N 4.841 125.217 120.400 -0.040 0.000 2.166 80 K HA 0.664 4.987 4.320 0.005 0.000 0.245 80 K C -3.007 173.529 176.600 -0.108 0.000 0.967 80 K CA -2.253 53.990 56.287 -0.074 0.000 0.863 80 K CB 1.583 33.830 32.500 -0.422 0.000 1.107 80 K HN 0.271 nan 8.250 nan 0.000 0.436 81 P HA -0.011 nan 4.420 nan 0.000 0.267 81 P C 0.434 177.625 177.300 -0.182 0.000 1.200 81 P CA 1.160 64.156 63.100 -0.172 0.000 0.772 81 P CB 0.456 32.059 31.700 -0.161 0.000 0.855 82 G N 0.642 109.259 108.800 -0.306 0.000 2.176 82 G HA2 -0.232 3.730 3.960 0.005 0.000 0.253 82 G HA3 -0.232 3.730 3.960 0.005 0.000 0.253 82 G C -0.013 174.817 174.900 -0.117 0.000 0.979 82 G CA -0.244 44.755 45.100 -0.168 0.000 0.641 82 G HN 0.582 nan 8.290 nan 0.000 0.530 83 Q N -0.896 118.776 119.800 -0.214 0.000 2.257 83 Q HA 0.702 5.045 4.340 0.005 0.000 0.262 83 Q C -0.505 175.520 176.000 0.042 0.000 0.997 83 Q CA -0.844 54.994 55.803 0.058 0.000 0.873 83 Q CB 1.287 30.094 28.738 0.115 0.000 1.312 83 Q HN 0.197 nan 8.270 nan 0.000 0.450 84 F N 1.745 121.939 119.950 0.407 0.000 2.375 84 F HA 0.451 4.980 4.527 0.004 0.000 0.333 84 F C 0.009 176.128 175.800 0.531 0.000 1.104 84 F CA -0.291 58.006 58.000 0.495 0.000 1.149 84 F CB 0.646 40.008 39.000 0.602 0.000 1.190 84 F HN 0.423 nan 8.300 nan 0.000 0.533 85 F N -1.469 118.777 119.950 0.493 0.000 2.643 85 F HA 0.705 5.235 4.527 0.005 0.000 0.314 85 F C 0.500 176.619 175.800 0.531 0.000 1.096 85 F CA -1.241 57.020 58.000 0.434 0.000 0.953 85 F CB 1.495 40.681 39.000 0.310 0.000 1.345 85 F HN 0.638 nan 8.300 nan 0.000 0.468 86 G N 1.353 110.473 108.800 0.534 0.000 2.166 86 G HA2 -0.366 3.597 3.960 0.005 0.000 0.260 86 G HA3 -0.366 3.597 3.960 0.005 0.000 0.260 86 G C 0.492 175.428 174.900 0.060 0.000 0.986 86 G CA 0.897 46.090 45.100 0.155 0.000 0.683 86 G HN 1.121 nan 8.290 nan 0.000 0.527 87 M N -0.399 119.311 119.600 0.183 0.000 2.287 87 M HA 0.188 4.670 4.480 0.005 0.000 0.266 87 M C 2.523 178.939 176.300 0.192 0.000 1.079 87 M CA 1.420 56.792 55.300 0.120 0.000 1.146 87 M CB -0.502 32.258 32.600 0.266 0.000 1.374 87 M HN 0.312 nan 8.290 nan 0.000 0.435 88 R N 1.680 122.320 120.500 0.232 0.000 2.097 88 R HA -0.085 4.258 4.340 0.005 0.000 0.236 88 R C -0.762 175.607 176.300 0.116 0.000 1.135 88 R CA 1.789 58.012 56.100 0.205 0.000 0.934 88 R CB -2.933 27.473 30.300 0.176 0.000 0.846 88 R HN 0.323 nan 8.270 nan 0.000 0.431 89 P HA -0.137 nan 4.420 nan 0.000 0.222 89 P C 1.139 178.411 177.300 -0.048 0.000 1.153 89 P CA 0.919 64.014 63.100 -0.007 0.000 0.798 89 P CB -0.292 31.379 31.700 -0.047 0.000 0.796 90 Y N 0.590 120.768 120.300 -0.204 0.000 2.114 90 Y HA -0.200 4.352 4.550 0.004 0.000 0.284 90 Y C 2.052 177.775 175.900 -0.296 0.000 1.143 90 Y CA 1.635 59.537 58.100 -0.331 0.000 1.135 90 Y CB -1.249 36.873 38.460 -0.563 0.000 0.980 90 Y HN -0.264 nan 8.280 nan 0.000 0.499 91 F N 0.220 119.978 119.950 -0.319 0.000 2.186 91 F HA -0.049 4.480 4.527 0.004 0.000 0.299 91 F C 2.587 178.234 175.800 -0.256 0.000 1.090 91 F CA 1.220 59.003 58.000 -0.363 0.000 1.307 91 F CB -1.168 37.740 39.000 -0.154 0.000 1.019 91 F HN 0.178 nan 8.300 nan 0.000 0.489 92 A N -0.485 122.336 122.820 0.001 0.000 2.119 92 A HA -0.024 4.299 4.320 0.005 0.000 0.216 92 A C 0.735 178.280 177.584 -0.065 0.000 1.152 92 A CA 0.445 52.472 52.037 -0.015 0.000 0.708 92 A CB -0.674 18.334 19.000 0.013 0.000 0.805 92 A HN 0.445 nan 8.150 nan 0.000 0.460 93 E N -0.104 120.020 120.200 -0.127 0.000 2.252 93 E HA -0.178 4.174 4.350 0.005 0.000 0.199 93 E C -0.587 175.975 176.600 -0.063 0.000 1.352 93 E CA 0.872 57.200 56.400 -0.120 0.000 0.682 93 E CB -1.541 28.091 29.700 -0.114 0.000 1.142 93 E HN 0.858 nan 8.360 nan 0.000 0.367 94 E N -0.590 119.579 120.200 -0.051 0.000 2.445 94 E HA 0.404 4.757 4.350 0.005 0.000 0.273 94 E C -0.001 176.585 176.600 -0.023 0.000 0.961 94 E CA -0.562 55.823 56.400 -0.024 0.000 0.807 94 E CB 1.271 30.967 29.700 -0.008 0.000 1.362 94 E HN 0.218 nan 8.360 nan 0.000 0.453 95 T N -2.043 112.506 114.554 -0.007 0.000 2.849 95 T HA 0.229 4.582 4.350 0.005 0.000 0.284 95 T C 0.480 175.179 174.700 -0.003 0.000 1.004 95 T CA -0.753 61.345 62.100 -0.003 0.000 1.021 95 T CB 0.316 69.194 68.868 0.016 0.000 1.013 95 T HN 0.462 nan 8.240 nan 0.000 0.527 96 C N 2.842 122.132 119.300 -0.016 0.000 2.633 96 C HA 0.246 4.709 4.460 0.005 0.000 0.415 96 C C 2.298 177.343 174.990 0.092 0.000 1.393 96 C CA 0.157 59.173 59.018 -0.003 0.000 1.700 96 C CB -0.747 26.968 27.740 -0.042 0.000 2.541 96 C HN 1.097 nan 8.230 nan 0.000 0.603 97 S N 1.720 117.489 115.700 0.115 0.000 2.562 97 S HA 0.063 4.536 4.470 0.005 0.000 0.221 97 S C 0.492 175.197 174.600 0.175 0.000 0.975 97 S CA 0.090 58.366 58.200 0.127 0.000 0.918 97 S CB -0.003 63.267 63.200 0.115 0.000 0.772 97 S HN 0.723 nan 8.310 nan 0.000 0.531 98 S N -0.011 115.838 115.700 0.249 0.000 2.607 98 S HA 0.585 5.057 4.470 0.005 0.000 0.273 98 S C -0.948 173.860 174.600 0.346 0.000 1.148 98 S CA -0.782 57.585 58.200 0.278 0.000 0.833 98 S CB 1.976 65.343 63.200 0.277 0.000 1.130 98 S HN 0.287 nan 8.310 nan 0.000 0.470 99 T N 2.110 116.781 114.554 0.195 0.000 2.829 99 T HA 0.690 5.042 4.350 0.005 0.000 0.282 99 T C -0.338 174.251 174.700 -0.186 0.000 0.990 99 T CA -0.413 61.715 62.100 0.046 0.000 1.028 99 T CB 1.276 70.165 68.868 0.036 0.000 0.951 99 T HN 0.729 nan 8.240 nan 0.000 0.460 100 A N 3.782 126.259 122.820 -0.572 0.000 2.287 100 A HA 0.774 5.096 4.320 0.005 0.000 0.317 100 A C -0.497 176.833 177.584 -0.423 0.000 1.220 100 A CA -0.652 51.011 52.037 -0.624 0.000 0.835 100 A CB 0.127 18.459 19.000 -1.113 0.000 1.180 100 A HN 0.848 nan 8.150 nan 0.000 0.500 101 I N 2.051 122.439 120.570 -0.304 0.000 2.498 101 I HA 0.487 4.660 4.170 0.005 0.000 0.290 101 I C 0.619 176.610 176.117 -0.209 0.000 1.032 101 I CA -0.666 60.504 61.300 -0.218 0.000 1.073 101 I CB 2.146 40.036 38.000 -0.183 0.000 1.251 101 I HN 0.706 nan 8.210 nan 0.000 0.426 102 A N 5.206 127.932 122.820 -0.158 0.000 2.454 102 A HA 0.311 4.634 4.320 0.005 0.000 0.260 102 A C 0.893 178.399 177.584 -0.131 0.000 1.106 102 A CA -0.183 51.771 52.037 -0.139 0.000 0.780 102 A CB 0.536 19.490 19.000 -0.076 0.000 1.044 102 A HN 0.644 nan 8.150 nan 0.000 0.498 103 V N 2.199 122.024 119.914 -0.149 0.000 2.788 103 V HA 0.032 4.154 4.120 0.005 0.000 0.251 103 V C 0.989 177.018 176.094 -0.109 0.000 1.068 103 V CA 2.013 64.226 62.300 -0.144 0.000 1.090 103 V CB -0.951 30.754 31.823 -0.196 0.000 0.710 103 V HN 1.011 nan 8.190 nan 0.000 0.467 104 E N -1.077 119.066 120.200 -0.095 0.000 2.433 104 E HA 0.281 4.634 4.350 0.005 0.000 0.278 104 E C -1.245 175.330 176.600 -0.043 0.000 0.976 104 E CA -1.044 55.320 56.400 -0.060 0.000 0.793 104 E CB 0.767 30.436 29.700 -0.052 0.000 1.311 104 E HN 0.032 nan 8.360 nan 0.000 0.460 105 N N 0.670 119.356 118.700 -0.024 0.000 2.294 105 N HA 0.087 4.829 4.740 0.005 0.000 0.263 105 N C -1.146 174.367 175.510 0.006 0.000 1.281 105 N CA 0.522 53.570 53.050 -0.004 0.000 0.846 105 N CB 0.564 39.052 38.487 0.002 0.000 1.061 105 N HN 0.378 nan 8.380 nan 0.000 0.478 106 S N 1.613 117.330 115.700 0.028 0.000 2.570 106 S HA 0.435 4.908 4.470 0.005 0.000 0.286 106 S C -0.341 174.324 174.600 0.108 0.000 1.099 106 S CA -0.948 57.281 58.200 0.048 0.000 0.913 106 S CB 2.077 65.294 63.200 0.028 0.000 1.085 106 S HN 0.311 nan 8.310 nan 0.000 0.480 107 K N 1.928 122.415 120.400 0.145 0.000 2.334 107 K HA 0.560 4.883 4.320 0.005 0.000 0.265 107 K C -1.313 175.450 176.600 0.272 0.000 1.039 107 K CA -0.414 56.006 56.287 0.223 0.000 0.920 107 K CB 1.306 33.996 32.500 0.317 0.000 1.160 107 K HN 0.271 nan 8.250 nan 0.000 0.451 108 V N 4.884 124.975 119.914 0.295 0.000 2.513 108 V HA 0.408 4.531 4.120 0.005 0.000 0.299 108 V C -0.284 176.013 176.094 0.338 0.000 1.035 108 V CA -0.970 61.537 62.300 0.344 0.000 0.889 108 V CB 1.678 33.739 31.823 0.396 0.000 0.988 108 V HN 0.604 nan 8.190 nan 0.000 0.440 109 L N 3.987 125.392 121.223 0.302 0.000 2.296 109 L HA 0.785 5.128 4.340 0.005 0.000 0.286 109 L C 0.307 177.279 176.870 0.170 0.000 1.023 109 L CA -0.417 54.555 54.840 0.220 0.000 0.812 109 L CB 1.655 43.805 42.059 0.150 0.000 1.223 109 L HN 0.745 nan 8.230 nan 0.000 0.421 110 A N 4.743 127.635 122.820 0.119 0.000 2.276 110 A HA 0.788 5.110 4.320 0.005 0.000 0.316 110 A C -0.686 176.827 177.584 -0.118 0.000 1.229 110 A CA -0.390 51.576 52.037 -0.118 0.000 0.851 110 A CB 0.325 19.294 19.000 -0.052 0.000 1.165 110 A HN 0.546 nan 8.150 nan 0.000 0.513 111 I N 3.944 124.388 120.570 -0.210 0.000 2.382 111 I HA 0.349 4.522 4.170 0.005 0.000 0.285 111 I C -2.442 173.533 176.117 -0.236 0.000 1.007 111 I CA -2.152 59.069 61.300 -0.131 0.000 1.142 111 I CB 1.566 39.561 38.000 -0.008 0.000 1.289 111 I HN 0.327 nan 8.210 nan 0.000 0.453 112 P HA -0.041 nan 4.420 nan 0.000 0.264 112 P C 1.309 178.461 177.300 -0.247 0.000 1.183 112 P CA -0.093 62.893 63.100 -0.190 0.000 0.763 112 P CB 0.559 32.194 31.700 -0.108 0.000 0.807 113 V N 1.516 121.248 119.914 -0.305 0.000 2.469 113 V HA -0.278 3.845 4.120 0.005 0.000 0.251 113 V C 1.603 177.544 176.094 -0.254 0.000 1.064 113 V CA 1.805 63.843 62.300 -0.437 0.000 1.066 113 V CB -1.445 30.153 31.823 -0.374 0.000 0.667 113 V HN 0.326 nan 8.190 nan 0.000 0.461 114 E N 1.831 121.950 120.200 -0.135 0.000 2.058 114 E HA -0.071 4.282 4.350 0.005 0.000 0.194 114 E C 2.371 178.926 176.600 -0.075 0.000 0.997 114 E CA 1.898 58.255 56.400 -0.071 0.000 0.801 114 E CB -0.817 28.854 29.700 -0.048 0.000 0.746 114 E HN 0.715 nan 8.360 nan 0.000 0.450 115 A N 0.940 123.704 122.820 -0.093 0.000 1.898 115 A HA -0.161 4.162 4.320 0.005 0.000 0.216 115 A C 2.131 179.663 177.584 -0.086 0.000 1.181 115 A CA 1.109 53.098 52.037 -0.081 0.000 0.620 115 A CB -0.500 18.458 19.000 -0.070 0.000 0.819 115 A HN 0.131 nan 8.150 nan 0.000 0.442 116 I N 0.087 120.580 120.570 -0.128 0.000 2.163 116 I HA -0.249 3.924 4.170 0.005 0.000 0.243 116 I C 2.452 178.577 176.117 0.013 0.000 1.085 116 I CA 1.930 63.178 61.300 -0.087 0.000 1.347 116 I CB -1.393 36.359 38.000 -0.412 0.000 1.044 116 I HN 0.542 nan 8.210 nan 0.000 0.408 117 E N 0.651 120.837 120.200 -0.024 0.000 2.077 117 E HA -0.206 4.147 4.350 0.005 0.000 0.193 117 E C 2.295 178.936 176.600 0.069 0.000 0.989 117 E CA 1.364 57.823 56.400 0.099 0.000 0.800 117 E CB 0.084 29.851 29.700 0.111 0.000 0.746 117 E HN 0.453 nan 8.360 nan 0.000 0.452 118 A N 0.966 123.791 122.820 0.008 0.000 1.908 118 A HA -0.181 4.142 4.320 0.005 0.000 0.218 118 A C 2.182 179.741 177.584 -0.041 0.000 1.181 118 A CA 1.183 53.210 52.037 -0.017 0.000 0.627 118 A CB -0.656 18.319 19.000 -0.042 0.000 0.818 118 A HN 0.261 nan 8.150 nan 0.000 0.445 119 L N -0.823 120.342 121.223 -0.097 0.000 2.027 119 L HA -0.171 4.171 4.340 0.005 0.000 0.206 119 L C 2.593 179.426 176.870 -0.062 0.000 1.074 119 L CA 1.112 55.793 54.840 -0.265 0.000 0.745 119 L CB -0.561 41.080 42.059 -0.697 0.000 0.898 119 L HN 0.366 nan 8.230 nan 0.000 0.433 120 L N -0.347 121.019 121.223 0.239 0.000 2.042 120 L HA -0.247 4.095 4.340 0.005 0.000 0.210 120 L C 2.640 179.632 176.870 0.204 0.000 1.076 120 L CA 1.418 56.497 54.840 0.399 0.000 0.749 120 L CB -0.519 41.792 42.059 0.421 0.000 0.893 120 L HN 0.208 nan 8.230 nan 0.000 0.432 121 K N -0.291 120.183 120.400 0.124 0.000 2.152 121 K HA -0.123 4.200 4.320 0.005 0.000 0.206 121 K C 1.848 178.478 176.600 0.050 0.000 1.048 121 K CA 1.318 57.650 56.287 0.075 0.000 0.933 121 K CB -0.292 32.237 32.500 0.048 0.000 0.721 121 K HN 0.436 nan 8.250 nan 0.000 0.447 122 G N -0.039 108.779 108.800 0.029 0.000 3.126 122 G HA2 -0.055 3.907 3.960 0.005 0.000 0.224 122 G HA3 -0.055 3.907 3.960 0.005 0.000 0.224 122 G C 0.084 174.992 174.900 0.013 0.000 1.142 122 G CA -0.176 44.926 45.100 0.004 0.000 0.759 122 G HN 0.090 nan 8.290 nan 0.000 0.550 123 N N 0.548 119.282 118.700 0.056 0.000 2.581 123 N HA 0.080 4.823 4.740 0.005 0.000 0.279 123 N C 1.358 176.958 175.510 0.150 0.000 1.124 123 N CA 0.277 53.374 53.050 0.079 0.000 0.833 123 N CB 1.391 39.904 38.487 0.044 0.000 1.338 123 N HN 0.007 nan 8.380 nan 0.000 0.533 124 T N -0.668 113.947 114.554 0.102 0.000 2.867 124 T HA -0.080 4.273 4.350 0.005 0.000 0.268 124 T C 1.696 176.464 174.700 0.113 0.000 1.057 124 T CA 1.280 63.439 62.100 0.099 0.000 1.136 124 T CB 0.007 68.909 68.868 0.058 0.000 0.874 124 T HN 0.227 nan 8.240 nan 0.000 0.466 125 S N 0.881 116.648 115.700 0.112 0.000 2.370 125 S HA 0.008 4.481 4.470 0.005 0.000 0.226 125 S C 1.404 176.107 174.600 0.171 0.000 1.033 125 S CA 1.144 59.412 58.200 0.113 0.000 1.011 125 S CB -0.651 62.602 63.200 0.089 0.000 0.852 125 S HN 0.543 nan 8.310 nan 0.000 0.457 126 F N 1.748 121.729 119.950 0.051 0.000 2.102 126 F HA -0.185 4.346 4.527 0.005 0.000 0.298 126 F C 2.496 178.425 175.800 0.214 0.000 1.105 126 F CA 0.822 58.874 58.000 0.088 0.000 1.239 126 F CB -0.770 38.288 39.000 0.097 0.000 0.991 126 F HN 0.214 nan 8.300 nan 0.000 0.474 127 C N 0.518 119.980 119.300 0.271 0.000 2.413 127 C HA -0.187 4.276 4.460 0.005 0.000 0.276 127 C C 2.765 177.793 174.990 0.062 0.000 1.236 127 C CA 1.322 60.442 59.018 0.170 0.000 1.735 127 C CB -1.355 26.467 27.740 0.137 0.000 2.031 127 C HN 0.421 nan 8.230 nan 0.000 0.474 128 R N -0.973 119.557 120.500 0.050 0.000 2.148 128 R HA -0.101 4.242 4.340 0.005 0.000 0.223 128 R C 2.105 178.378 176.300 -0.045 0.000 1.088 128 R CA 1.227 57.325 56.100 -0.003 0.000 0.985 128 R CB -0.473 29.834 30.300 0.012 0.000 0.880 128 R HN 0.744 nan 8.270 nan 0.000 0.451 129 Y N 0.452 120.638 120.300 -0.190 0.000 2.128 129 Y HA -0.253 4.301 4.550 0.005 0.000 0.284 129 Y C 1.554 177.211 175.900 -0.404 0.000 1.154 129 Y CA 1.600 59.505 58.100 -0.325 0.000 1.149 129 Y CB -0.207 37.959 38.460 -0.491 0.000 0.976 129 Y HN -0.115 nan 8.280 nan 0.000 0.505 130 F N -0.287 119.553 119.950 -0.184 0.000 2.259 130 F HA -0.109 4.421 4.527 0.004 0.000 0.298 130 F C 2.160 177.735 175.800 -0.375 0.000 1.088 130 F CA 0.962 58.767 58.000 -0.325 0.000 1.358 130 F CB -0.721 38.057 39.000 -0.369 0.000 1.040 130 F HN 0.055 nan 8.300 nan 0.000 0.505 131 L N 0.086 121.213 121.223 -0.158 0.000 2.012 131 L HA -0.283 4.059 4.340 0.005 0.000 0.210 131 L C 2.601 179.368 176.870 -0.171 0.000 1.073 131 L CA 1.709 56.446 54.840 -0.173 0.000 0.748 131 L CB -0.588 41.395 42.059 -0.127 0.000 0.891 131 L HN 0.093 nan 8.230 nan 0.000 0.431 132 K N 0.025 120.306 120.400 -0.198 0.000 2.057 132 K HA -0.193 4.130 4.320 0.005 0.000 0.207 132 K C 2.120 178.584 176.600 -0.227 0.000 1.049 132 K CA 1.331 57.496 56.287 -0.203 0.000 0.931 132 K CB -0.102 32.271 32.500 -0.211 0.000 0.714 132 K HN 0.274 nan 8.250 nan 0.000 0.440 133 A N 1.348 123.988 122.820 -0.299 0.000 1.883 133 A HA -0.143 4.180 4.320 0.005 0.000 0.217 133 A C 2.134 179.662 177.584 -0.094 0.000 1.186 133 A CA 1.428 53.339 52.037 -0.209 0.000 0.624 133 A CB -0.667 18.197 19.000 -0.226 0.000 0.822 133 A HN 0.333 nan 8.150 nan 0.000 0.444 134 L N -0.910 120.265 121.223 -0.081 0.000 2.093 134 L HA -0.170 4.172 4.340 0.005 0.000 0.208 134 L C 3.080 179.891 176.870 -0.098 0.000 1.085 134 L CA 0.983 55.791 54.840 -0.054 0.000 0.755 134 L CB -0.484 41.528 42.059 -0.078 0.000 0.904 134 L HN 0.445 nan 8.230 nan 0.000 0.435 135 A N -0.368 122.371 122.820 -0.134 0.000 1.898 135 A HA -0.166 4.157 4.320 0.005 0.000 0.216 135 A C 2.336 179.789 177.584 -0.219 0.000 1.181 135 A CA 1.270 53.219 52.037 -0.146 0.000 0.620 135 A CB -0.260 18.660 19.000 -0.133 0.000 0.819 135 A HN 0.170 nan 8.150 nan 0.000 0.442 136 K N -0.103 120.130 120.400 -0.279 0.000 2.032 136 K HA -0.145 4.177 4.320 0.005 0.000 0.209 136 K C 1.861 177.981 176.600 -0.800 0.000 1.048 136 K CA 1.404 57.373 56.287 -0.530 0.000 0.927 136 K CB -0.373 31.886 32.500 -0.401 0.000 0.712 136 K HN 0.462 nan 8.250 nan 0.000 0.441 137 E N 0.939 120.924 120.200 -0.358 0.000 2.077 137 E HA -0.171 4.182 4.350 0.005 0.000 0.193 137 E C 2.068 178.616 176.600 -0.086 0.000 0.989 137 E CA 0.646 56.980 56.400 -0.111 0.000 0.800 137 E CB -0.336 29.401 29.700 0.061 0.000 0.746 137 E HN 0.118 nan 8.360 nan 0.000 0.452 138 L N 0.660 121.818 121.223 -0.107 0.000 2.046 138 L HA -0.038 4.305 4.340 0.005 0.000 0.208 138 L C 2.146 178.971 176.870 -0.076 0.000 1.077 138 L CA 2.220 57.025 54.840 -0.058 0.000 0.747 138 L CB -0.928 41.098 42.059 -0.055 0.000 0.896 138 L HN 0.125 nan 8.230 nan 0.000 0.432 139 G N -1.453 107.240 108.800 -0.178 0.000 2.421 139 G HA2 -0.313 3.650 3.960 0.005 0.000 0.216 139 G HA3 -0.313 3.650 3.960 0.005 0.000 0.216 139 G C 1.331 176.220 174.900 -0.020 0.000 1.171 139 G CA 1.060 46.076 45.100 -0.141 0.000 0.775 139 G HN 0.444 nan 8.290 nan 0.000 0.543 140 Y N 1.375 121.679 120.300 0.007 0.000 2.181 140 Y HA 0.052 4.605 4.550 0.004 0.000 0.288 140 Y C 3.138 179.053 175.900 0.025 0.000 1.146 140 Y CA 0.153 58.260 58.100 0.011 0.000 1.164 140 Y CB -1.214 37.253 38.460 0.011 0.000 0.982 140 Y HN 0.269 nan 8.280 nan 0.000 0.515 141 A N 0.336 123.265 122.820 0.183 0.000 1.883 141 A HA -0.221 4.101 4.320 0.005 0.000 0.217 141 A C 2.143 179.781 177.584 0.091 0.000 1.186 141 A CA 1.957 54.072 52.037 0.130 0.000 0.624 141 A CB -0.723 18.340 19.000 0.105 0.000 0.822 141 A HN 0.538 nan 8.150 nan 0.000 0.444 142 E N -0.959 119.278 120.200 0.062 0.000 2.106 142 E HA -0.178 4.175 4.350 0.005 0.000 0.192 142 E C 2.298 178.926 176.600 0.046 0.000 0.984 142 E CA 0.988 57.413 56.400 0.041 0.000 0.806 142 E CB -0.169 29.542 29.700 0.019 0.000 0.750 142 E HN 0.585 nan 8.360 nan 0.000 0.458 143 R N 1.187 121.725 120.500 0.063 0.000 2.073 143 R HA -0.148 4.195 4.340 0.005 0.000 0.234 143 R C 2.407 178.743 176.300 0.060 0.000 1.134 143 R CA 1.516 57.654 56.100 0.062 0.000 0.952 143 R CB -0.049 30.305 30.300 0.089 0.000 0.850 143 R HN -0.031 nan 8.270 nan 0.000 0.433 144 R N -0.491 120.056 120.500 0.079 0.000 2.096 144 R HA -0.087 4.255 4.340 0.005 0.000 0.235 144 R C 1.800 178.140 176.300 0.067 0.000 1.127 144 R CA 2.003 58.148 56.100 0.075 0.000 0.968 144 R CB -0.171 30.188 30.300 0.099 0.000 0.861 144 R HN 0.235 nan 8.270 nan 0.000 0.440 145 T N 0.065 114.654 114.554 0.059 0.000 2.720 145 T HA -0.125 4.228 4.350 0.005 0.000 0.268 145 T C 1.790 176.505 174.700 0.025 0.000 1.037 145 T CA 1.539 63.662 62.100 0.039 0.000 1.144 145 T CB -0.174 68.709 68.868 0.026 0.000 0.864 145 T HN 0.034 nan 8.240 nan 0.000 0.444 146 V N 1.464 121.391 119.914 0.022 0.000 2.261 146 V HA -0.196 3.927 4.120 0.005 0.000 0.246 146 V C 2.806 178.902 176.094 0.004 0.000 1.047 146 V CA 2.059 64.364 62.300 0.009 0.000 1.015 146 V CB -1.315 30.513 31.823 0.008 0.000 0.642 146 V HN 0.499 nan 8.190 nan 0.000 0.446 147 T N 0.736 115.299 114.554 0.015 0.000 2.624 147 T HA -0.215 4.138 4.350 0.005 0.000 0.268 147 T C 1.844 176.552 174.700 0.014 0.000 1.041 147 T CA 1.935 64.043 62.100 0.013 0.000 1.159 147 T CB -0.377 68.506 68.868 0.025 0.000 0.863 147 T HN 0.299 nan 8.240 nan 0.000 0.434 148 L N 0.953 122.195 121.223 0.031 0.000 2.217 148 L HA -0.047 4.296 4.340 0.005 0.000 0.211 148 L C 2.883 179.767 176.870 0.023 0.000 1.107 148 L CA 1.536 56.400 54.840 0.040 0.000 0.783 148 L CB -0.931 41.170 42.059 0.070 0.000 0.919 148 L HN 0.486 nan 8.230 nan 0.000 0.442 149 T N -4.786 109.774 114.554 0.009 0.000 3.057 149 T HA 0.001 4.354 4.350 0.005 0.000 0.254 149 T C 1.611 176.299 174.700 -0.020 0.000 1.094 149 T CA 0.258 62.358 62.100 -0.000 0.000 1.088 149 T CB 0.319 69.186 68.868 -0.002 0.000 0.934 149 T HN 0.327 nan 8.240 nan 0.000 0.497 150 Q N -0.142 119.632 119.800 -0.043 0.000 2.422 150 Q HA 0.282 4.625 4.340 0.005 0.000 0.255 150 Q C 0.242 176.127 176.000 -0.191 0.000 0.864 150 Q CA 0.001 55.749 55.803 -0.092 0.000 0.968 150 Q CB 0.863 29.561 28.738 -0.067 0.000 1.130 150 Q HN 0.385 nan 8.270 nan 0.000 0.556 151 K N 1.087 121.405 120.400 -0.135 0.000 2.202 151 K HA 0.180 4.503 4.320 0.005 0.000 0.264 151 K C -0.251 176.251 176.600 -0.164 0.000 1.010 151 K CA -0.282 55.905 56.287 -0.167 0.000 0.940 151 K CB 0.663 33.135 32.500 -0.046 0.000 0.983 151 K HN 0.089 nan 8.250 nan 0.000 0.475 152 H N 0.473 119.564 119.070 0.036 0.000 2.534 152 H HA -0.002 4.555 4.556 0.001 0.000 0.364 152 H C 1.696 177.047 175.328 0.039 0.000 1.328 152 H CA -0.458 55.610 56.048 0.033 0.000 1.415 152 H CB 0.725 30.507 29.762 0.032 0.000 1.573 152 H HN 0.240 nan 8.280 nan 0.000 0.601 153 V N 1.397 121.416 119.914 0.174 0.000 2.324 153 V HA -0.300 3.823 4.120 0.005 0.000 0.250 153 V C 2.511 178.656 176.094 0.085 0.000 1.060 153 V CA 2.072 64.422 62.300 0.082 0.000 1.042 153 V CB -0.411 31.427 31.823 0.026 0.000 0.650 153 V HN 0.620 nan 8.190 nan 0.000 0.450 154 R N -0.213 120.364 120.500 0.129 0.000 2.081 154 R HA -0.100 4.243 4.340 0.005 0.000 0.235 154 R C 2.469 178.950 176.300 0.301 0.000 1.131 154 R CA 1.495 57.746 56.100 0.253 0.000 0.960 154 R CB -0.829 29.646 30.300 0.291 0.000 0.856 154 R HN 0.600 nan 8.270 nan 0.000 0.436 155 G N 0.795 109.708 108.800 0.188 0.000 2.404 155 G HA2 -0.236 3.726 3.960 0.005 0.000 0.215 155 G HA3 -0.236 3.726 3.960 0.005 0.000 0.215 155 G C 1.351 176.316 174.900 0.108 0.000 1.174 155 G CA 0.322 45.498 45.100 0.127 0.000 0.780 155 G HN 0.208 nan 8.290 nan 0.000 0.537 156 R N -0.562 119.995 120.500 0.095 0.000 2.083 156 R HA -0.049 4.294 4.340 0.005 0.000 0.237 156 R C 2.491 178.845 176.300 0.090 0.000 1.137 156 R CA 1.351 57.496 56.100 0.074 0.000 0.951 156 R CB -0.627 29.710 30.300 0.060 0.000 0.851 156 R HN 0.376 nan 8.270 nan 0.000 0.434 157 L N 0.708 122.005 121.223 0.124 0.000 2.056 157 L HA -0.029 4.314 4.340 0.005 0.000 0.207 157 L C 2.296 179.297 176.870 0.218 0.000 1.078 157 L CA 1.837 56.765 54.840 0.146 0.000 0.749 157 L CB -0.624 41.495 42.059 0.101 0.000 0.901 157 L HN 0.125 nan 8.230 nan 0.000 0.433 158 A N -0.555 122.439 122.820 0.290 0.000 1.908 158 A HA -0.297 4.026 4.320 0.005 0.000 0.218 158 A C 2.286 179.911 177.584 0.068 0.000 1.181 158 A CA 1.901 54.029 52.037 0.150 0.000 0.627 158 A CB -0.778 18.245 19.000 0.038 0.000 0.818 158 A HN 0.636 nan 8.150 nan 0.000 0.445 159 E N -0.717 119.521 120.200 0.064 0.000 2.051 159 E HA -0.162 4.191 4.350 0.005 0.000 0.192 159 E C 1.994 178.606 176.600 0.020 0.000 0.991 159 E CA 1.913 58.330 56.400 0.029 0.000 0.799 159 E CB -0.403 29.314 29.700 0.028 0.000 0.748 159 E HN 0.488 nan 8.360 nan 0.000 0.449 160 T N 1.288 115.863 114.554 0.035 0.000 2.635 160 T HA -0.203 4.149 4.350 0.005 0.000 0.267 160 T C 1.817 176.527 174.700 0.016 0.000 1.040 160 T CA 1.737 63.850 62.100 0.022 0.000 1.156 160 T CB -0.349 68.537 68.868 0.030 0.000 0.863 160 T HN 0.164 nan 8.240 nan 0.000 0.430 161 L N 0.240 121.487 121.223 0.039 0.000 2.042 161 L HA -0.070 4.272 4.340 0.005 0.000 0.210 161 L C 2.497 179.365 176.870 -0.005 0.000 1.076 161 L CA 1.159 56.017 54.840 0.030 0.000 0.749 161 L CB -0.604 41.498 42.059 0.071 0.000 0.893 161 L HN 0.263 nan 8.230 nan 0.000 0.432 162 L N -0.656 120.560 121.223 -0.011 0.000 2.141 162 L HA -0.182 4.161 4.340 0.005 0.000 0.209 162 L C 2.432 179.259 176.870 -0.072 0.000 1.094 162 L CA 1.037 55.853 54.840 -0.040 0.000 0.763 162 L CB -0.306 41.734 42.059 -0.031 0.000 0.908 162 L HN 0.214 nan 8.230 nan 0.000 0.437 163 I N -0.341 120.192 120.570 -0.062 0.000 2.315 163 I HA -0.295 3.878 4.170 0.005 0.000 0.248 163 I C 2.336 178.401 176.117 -0.088 0.000 1.117 163 I CA 1.272 62.515 61.300 -0.095 0.000 1.404 163 I CB -0.152 37.797 38.000 -0.085 0.000 1.071 163 I HN 0.206 nan 8.210 nan 0.000 0.419 164 L N 0.499 121.710 121.223 -0.020 0.000 2.056 164 L HA -0.221 4.122 4.340 0.005 0.000 0.207 164 L C 2.628 179.486 176.870 -0.021 0.000 1.078 164 L CA 1.333 56.223 54.840 0.083 0.000 0.749 164 L CB -0.651 41.434 42.059 0.044 0.000 0.901 164 L HN 0.219 nan 8.230 nan 0.000 0.433 165 K N 0.567 120.882 120.400 -0.141 0.000 2.044 165 K HA -0.294 4.029 4.320 0.005 0.000 0.210 165 K C 2.097 178.501 176.600 -0.326 0.000 1.049 165 K CA 2.120 58.209 56.287 -0.330 0.000 0.927 165 K CB -0.014 32.300 32.500 -0.310 0.000 0.713 165 K HN 0.101 nan 8.250 nan 0.000 0.443 166 E N 0.859 120.916 120.200 -0.238 0.000 2.051 166 E HA -0.169 4.184 4.350 0.005 0.000 0.192 166 E C 1.567 177.984 176.600 -0.306 0.000 0.991 166 E CA 1.843 58.101 56.400 -0.237 0.000 0.799 166 E CB -0.105 29.478 29.700 -0.195 0.000 0.748 166 E HN 0.362 nan 8.360 nan 0.000 0.449 167 N N -1.145 117.314 118.700 -0.402 0.000 2.376 167 N HA -0.020 4.723 4.740 0.005 0.000 0.177 167 N C 0.774 175.692 175.510 -0.987 0.000 1.024 167 N CA 0.881 53.491 53.050 -0.733 0.000 0.893 167 N CB 0.029 37.932 38.487 -0.973 0.000 0.980 167 N HN 0.247 nan 8.380 nan 0.000 0.439 168 F N -0.721 119.106 119.950 -0.205 0.000 2.789 168 F HA 0.403 4.932 4.527 0.004 0.000 0.320 168 F C 1.590 177.253 175.800 -0.228 0.000 1.079 168 F CA 0.220 58.099 58.000 -0.202 0.000 1.205 168 F CB 0.040 38.916 39.000 -0.207 0.000 1.046 168 F HN 0.003 nan 8.300 nan 0.000 0.586 169 G N 1.048 109.724 108.800 -0.206 0.000 2.642 169 G HA2 -0.229 3.733 3.960 0.005 0.000 0.231 169 G HA3 -0.229 3.733 3.960 0.005 0.000 0.231 169 G C -0.797 173.872 174.900 -0.384 0.000 1.338 169 G CA -0.740 44.152 45.100 -0.346 0.000 0.883 169 G HN -0.008 nan 8.290 nan 0.000 0.570 170 F N 1.021 120.967 119.950 -0.007 0.000 2.523 170 F HA 0.626 5.155 4.527 0.004 0.000 0.329 170 F C 0.908 176.711 175.800 0.005 0.000 1.061 170 F CA -0.911 57.085 58.000 -0.007 0.000 0.967 170 F CB 1.422 40.419 39.000 -0.004 0.000 1.218 170 F HN 0.478 nan 8.300 nan 0.000 0.480 171 E N 0.406 120.757 120.200 0.251 0.000 2.605 171 E HA 0.053 4.406 4.350 0.005 0.000 0.255 171 E C 0.760 177.433 176.600 0.121 0.000 1.369 171 E CA -0.020 56.475 56.400 0.158 0.000 1.017 171 E CB 0.281 30.073 29.700 0.155 0.000 1.086 171 E HN 0.464 nan 8.360 nan 0.000 0.605 172 N N 1.384 120.132 118.700 0.080 0.000 2.272 172 N HA -0.176 4.566 4.740 0.005 0.000 0.185 172 N C 1.013 176.537 175.510 0.023 0.000 1.014 172 N CA 1.303 54.382 53.050 0.049 0.000 0.870 172 N CB -0.305 38.204 38.487 0.036 0.000 0.975 172 N HN 0.462 nan 8.380 nan 0.000 0.433 173 D N -0.390 120.018 120.400 0.013 0.000 2.371 173 D HA -0.006 4.637 4.640 0.005 0.000 0.221 173 D C 1.218 177.456 176.300 -0.103 0.000 0.986 173 D CA 0.881 54.861 54.000 -0.032 0.000 0.899 173 D CB -0.619 40.164 40.800 -0.028 0.000 0.902 173 D HN 0.231 nan 8.370 nan 0.000 0.530 174 G N -0.512 108.228 108.800 -0.101 0.000 2.153 174 G HA2 -0.172 3.791 3.960 0.005 0.000 0.252 174 G HA3 -0.172 3.791 3.960 0.005 0.000 0.252 174 G C 0.807 175.171 174.900 -0.894 0.000 0.994 174 G CA 0.604 45.540 45.100 -0.273 0.000 0.698 174 G HN 1.039 nan 8.290 nan 0.000 0.521 175 A N -2.061 120.333 122.820 -0.710 0.000 2.167 175 A HA 0.569 4.892 4.320 0.005 0.000 0.184 175 A C 0.881 178.372 177.584 -0.155 0.000 1.675 175 A CA 1.432 53.013 52.037 -0.761 0.000 1.215 175 A CB 0.443 19.228 19.000 -0.359 0.000 1.427 175 A HN 0.742 nan 8.150 nan 0.000 0.457 176 T N 2.443 117.036 114.554 0.065 0.000 2.749 176 T HA 0.497 4.850 4.350 0.005 0.000 0.295 176 T C 0.079 174.961 174.700 0.304 0.000 0.936 176 T CA -0.079 62.133 62.100 0.187 0.000 1.060 176 T CB 0.441 69.397 68.868 0.147 0.000 0.904 176 T HN 0.276 nan 8.240 nan 0.000 0.500 177 L N 2.844 124.187 121.223 0.201 0.000 2.540 177 L HA 0.048 4.391 4.340 0.005 0.000 0.276 177 L C 1.361 178.097 176.870 -0.223 0.000 1.212 177 L CA -0.073 54.769 54.840 0.003 0.000 0.893 177 L CB 0.411 42.422 42.059 -0.079 0.000 1.138 177 L HN 0.683 nan 8.230 nan 0.000 0.491 178 S N 3.786 119.356 115.700 -0.216 0.000 2.754 178 S HA 0.242 4.715 4.470 0.005 0.000 0.223 178 S C 0.153 174.415 174.600 -0.563 0.000 0.951 178 S CA 0.015 58.040 58.200 -0.291 0.000 0.954 178 S CB -0.485 62.679 63.200 -0.060 0.000 0.780 178 S HN 0.437 nan 8.310 nan 0.000 0.509 179 I N -0.073 120.028 120.570 -0.782 0.000 2.647 179 I HA 0.414 4.587 4.170 0.005 0.000 0.295 179 I C -1.732 173.870 176.117 -0.860 0.000 1.078 179 I CA -1.194 59.644 61.300 -0.771 0.000 1.048 179 I CB 1.685 39.262 38.000 -0.706 0.000 1.239 179 I HN 0.009 nan 8.210 nan 0.000 0.421 180 Y N 6.930 127.134 120.300 -0.161 0.000 2.562 180 Y HA 0.420 4.973 4.550 0.004 0.000 0.363 180 Y C -0.382 175.450 175.900 -0.114 0.000 0.991 180 Y CA -0.601 57.435 58.100 -0.106 0.000 1.121 180 Y CB 0.394 38.806 38.460 -0.081 0.000 1.159 180 Y HN 0.228 nan 8.280 nan 0.000 0.651 181 L N 1.362 122.552 121.223 -0.054 0.000 2.452 181 L HA 0.281 4.624 4.340 0.005 0.000 0.267 181 L C 0.969 177.825 176.870 -0.024 0.000 1.188 181 L CA -0.475 54.326 54.840 -0.065 0.000 0.821 181 L CB 0.809 42.808 42.059 -0.100 0.000 1.102 181 L HN 0.488 nan 8.230 nan 0.000 0.470 182 S N 1.793 117.472 115.700 -0.034 0.000 2.589 182 S HA 0.166 4.639 4.470 0.005 0.000 0.265 182 S C 1.164 175.750 174.600 -0.023 0.000 1.342 182 S CA -0.698 57.488 58.200 -0.025 0.000 1.005 182 S CB 0.984 64.163 63.200 -0.035 0.000 0.909 182 S HN 0.513 nan 8.310 nan 0.000 0.555 183 R N 1.147 121.638 120.500 -0.016 0.000 2.127 183 R HA -0.060 4.283 4.340 0.005 0.000 0.238 183 R C 2.019 178.309 176.300 -0.016 0.000 1.134 183 R CA 1.684 57.776 56.100 -0.014 0.000 0.975 183 R CB -1.267 29.026 30.300 -0.012 0.000 0.865 183 R HN 0.797 nan 8.270 nan 0.000 0.447 184 E N 0.611 120.800 120.200 -0.018 0.000 2.072 184 E HA -0.135 4.217 4.350 0.005 0.000 0.191 184 E C 1.938 178.525 176.600 -0.021 0.000 0.985 184 E CA 1.188 57.579 56.400 -0.014 0.000 0.801 184 E CB -0.063 29.627 29.700 -0.017 0.000 0.750 184 E HN 0.437 nan 8.360 nan 0.000 0.452 185 E N 0.129 120.306 120.200 -0.039 0.000 2.077 185 E HA -0.155 4.198 4.350 0.005 0.000 0.193 185 E C 2.078 178.651 176.600 -0.045 0.000 0.989 185 E CA 0.816 57.184 56.400 -0.054 0.000 0.800 185 E CB -0.110 29.545 29.700 -0.076 0.000 0.746 185 E HN 0.190 nan 8.360 nan 0.000 0.452 186 L N 0.500 121.701 121.223 -0.036 0.000 2.046 186 L HA -0.179 4.163 4.340 0.005 0.000 0.208 186 L C 2.539 179.401 176.870 -0.013 0.000 1.077 186 L CA 1.018 55.843 54.840 -0.025 0.000 0.747 186 L CB -0.412 41.637 42.059 -0.016 0.000 0.896 186 L HN 0.150 nan 8.230 nan 0.000 0.432 187 A N -0.462 122.352 122.820 -0.009 0.000 1.877 187 A HA -0.207 4.116 4.320 0.005 0.000 0.216 187 A C 2.377 179.968 177.584 0.012 0.000 1.186 187 A CA 2.398 54.436 52.037 0.000 0.000 0.620 187 A CB -0.998 18.003 19.000 0.001 0.000 0.822 187 A HN 0.373 nan 8.150 nan 0.000 0.443 188 T N 0.149 114.709 114.554 0.010 0.000 2.708 188 T HA -0.137 4.216 4.350 0.005 0.000 0.266 188 T C 1.797 176.496 174.700 -0.002 0.000 1.037 188 T CA 1.497 63.611 62.100 0.023 0.000 1.146 188 T CB -0.397 68.484 68.868 0.022 0.000 0.865 188 T HN 0.214 nan 8.240 nan 0.000 0.435 189 L N 1.929 123.131 121.223 -0.035 0.000 2.129 189 L HA -0.061 4.282 4.340 0.005 0.000 0.212 189 L C 2.232 179.098 176.870 -0.006 0.000 1.087 189 L CA 1.897 56.706 54.840 -0.052 0.000 0.757 189 L CB -0.748 41.282 42.059 -0.048 0.000 0.896 189 L HN 0.375 nan 8.230 nan 0.000 0.434 190 S N -1.994 113.715 115.700 0.015 0.000 2.568 190 S HA 0.132 4.605 4.470 0.005 0.000 0.232 190 S C 0.798 175.426 174.600 0.047 0.000 0.975 190 S CA 0.155 58.374 58.200 0.033 0.000 0.949 190 S CB -0.642 62.576 63.200 0.030 0.000 0.829 190 S HN 0.540 nan 8.310 nan 0.000 0.479 191 N N 1.525 120.262 118.700 0.060 0.000 2.727 191 N HA -0.182 4.561 4.740 0.005 0.000 0.251 191 N C -0.310 175.230 175.510 0.050 0.000 1.040 191 N CA 1.447 54.540 53.050 0.072 0.000 0.712 191 N CB -1.871 36.663 38.487 0.079 0.000 0.912 191 N HN 0.929 nan 8.380 nan 0.000 0.545 192 M N -3.044 116.579 119.600 0.038 0.000 2.664 192 M HA 0.552 5.035 4.480 0.005 0.000 0.279 192 M C 0.054 176.366 176.300 0.020 0.000 1.275 192 M CA -0.727 54.588 55.300 0.025 0.000 0.829 192 M CB 1.337 33.945 32.600 0.013 0.000 1.727 192 M HN 0.084 nan 8.290 nan 0.000 0.459 193 T N -0.745 113.817 114.554 0.012 0.000 2.898 193 T HA 0.310 4.663 4.350 0.005 0.000 0.301 193 T C 1.133 175.832 174.700 -0.001 0.000 1.049 193 T CA -0.777 61.328 62.100 0.009 0.000 1.095 193 T CB 1.056 69.927 68.868 0.005 0.000 0.976 193 T HN 0.503 nan 8.240 nan 0.000 0.539 194 V N 1.869 121.783 119.914 0.000 0.000 2.324 194 V HA -0.208 3.914 4.120 0.005 0.000 0.250 194 V C 2.994 179.078 176.094 -0.017 0.000 1.060 194 V CA 2.348 64.644 62.300 -0.008 0.000 1.042 194 V CB -1.234 30.587 31.823 -0.004 0.000 0.650 194 V HN 1.131 nan 8.190 nan 0.000 0.450 195 S N 0.442 116.134 115.700 -0.014 0.000 2.365 195 S HA -0.280 4.193 4.470 0.005 0.000 0.225 195 S C 1.980 176.561 174.600 -0.032 0.000 1.039 195 S CA 2.110 60.298 58.200 -0.020 0.000 1.033 195 S CB -0.510 62.681 63.200 -0.015 0.000 0.887 195 S HN 0.657 nan 8.310 nan 0.000 0.447 196 N N 1.345 120.027 118.700 -0.030 0.000 2.166 196 N HA 0.014 4.757 4.740 0.005 0.000 0.186 196 N C 1.927 177.396 175.510 -0.069 0.000 1.019 196 N CA 1.252 54.275 53.050 -0.044 0.000 0.856 196 N CB -0.741 37.729 38.487 -0.028 0.000 0.993 196 N HN 0.568 nan 8.380 nan 0.000 0.426 197 A N 1.856 124.643 122.820 -0.056 0.000 1.858 197 A HA -0.106 4.217 4.320 0.005 0.000 0.216 197 A C 2.265 179.795 177.584 -0.089 0.000 1.190 197 A CA 1.281 53.276 52.037 -0.070 0.000 0.617 197 A CB -0.746 18.231 19.000 -0.038 0.000 0.827 197 A HN 0.435 nan 8.150 nan 0.000 0.443 198 I N -2.820 117.713 120.570 -0.062 0.000 2.315 198 I HA -0.156 4.016 4.170 0.005 0.000 0.248 198 I C 2.409 178.481 176.117 -0.076 0.000 1.117 198 I CA 1.908 63.174 61.300 -0.057 0.000 1.404 198 I CB -0.471 37.508 38.000 -0.033 0.000 1.071 198 I HN 0.254 nan 8.210 nan 0.000 0.419 199 R N 1.120 121.572 120.500 -0.080 0.000 2.083 199 R HA -0.133 4.210 4.340 0.005 0.000 0.237 199 R C 2.305 178.514 176.300 -0.152 0.000 1.137 199 R CA 2.566 58.612 56.100 -0.090 0.000 0.951 199 R CB -0.382 29.875 30.300 -0.073 0.000 0.851 199 R HN 0.451 nan 8.270 nan 0.000 0.434 200 T N 1.337 115.755 114.554 -0.227 0.000 2.777 200 T HA -0.068 4.285 4.350 0.005 0.000 0.266 200 T C 1.840 176.166 174.700 -0.623 0.000 1.040 200 T CA 1.039 62.866 62.100 -0.456 0.000 1.141 200 T CB -0.115 68.449 68.868 -0.507 0.000 0.868 200 T HN 0.147 nan 8.240 nan 0.000 0.444 201 L N 0.903 121.914 121.223 -0.354 0.000 2.012 201 L HA -0.157 4.186 4.340 0.005 0.000 0.210 201 L C 2.907 179.738 176.870 -0.065 0.000 1.073 201 L CA 1.232 55.972 54.840 -0.166 0.000 0.748 201 L CB -0.715 41.312 42.059 -0.052 0.000 0.891 201 L HN 0.278 nan 8.230 nan 0.000 0.431 202 S N -0.772 114.885 115.700 -0.072 0.000 2.368 202 S HA -0.254 4.218 4.470 0.005 0.000 0.226 202 S C 1.985 176.583 174.600 -0.003 0.000 1.044 202 S CA 2.301 60.485 58.200 -0.026 0.000 1.062 202 S CB -0.282 62.897 63.200 -0.035 0.000 0.931 202 S HN 0.469 nan 8.310 nan 0.000 0.440 203 T N 1.655 116.183 114.554 -0.044 0.000 2.746 203 T HA -0.029 4.324 4.350 0.005 0.000 0.267 203 T C 1.402 176.213 174.700 0.185 0.000 1.039 203 T CA 1.296 63.410 62.100 0.024 0.000 1.142 203 T CB -0.427 68.424 68.868 -0.028 0.000 0.866 203 T HN 0.380 nan 8.240 nan 0.000 0.444 204 F N 1.141 121.098 119.950 0.011 0.000 2.171 204 F HA -0.034 4.497 4.527 0.008 0.000 0.300 204 F C 2.491 178.298 175.800 0.011 0.000 1.090 204 F CA -0.304 57.703 58.000 0.013 0.000 1.293 204 F CB -1.434 37.575 39.000 0.015 0.000 1.013 204 F HN 0.017 nan 8.300 nan 0.000 0.486 205 V N -0.770 119.263 119.914 0.197 0.000 2.307 205 V HA -0.256 3.867 4.120 0.005 0.000 0.245 205 V C 2.359 178.501 176.094 0.080 0.000 1.045 205 V CA 1.929 64.294 62.300 0.108 0.000 1.024 205 V CB -1.108 30.759 31.823 0.073 0.000 0.651 205 V HN 0.257 nan 8.190 nan 0.000 0.449 206 S N -0.136 115.610 115.700 0.075 0.000 2.374 206 S HA -0.268 4.205 4.470 0.005 0.000 0.227 206 S C 1.745 176.380 174.600 0.059 0.000 1.037 206 S CA 1.770 60.004 58.200 0.056 0.000 1.024 206 S CB -0.362 62.868 63.200 0.049 0.000 0.861 206 S HN 0.715 nan 8.310 nan 0.000 0.456 207 E N 0.251 120.502 120.200 0.085 0.000 2.502 207 E HA 0.146 4.499 4.350 0.005 0.000 0.194 207 E C -0.008 176.615 176.600 0.038 0.000 1.062 207 E CA -0.184 56.255 56.400 0.065 0.000 0.867 207 E CB 0.042 29.795 29.700 0.089 0.000 0.888 207 E HN 0.294 nan 8.360 nan 0.000 0.510 208 R N -0.572 119.953 120.500 0.041 0.000 3.422 208 R HA -0.236 4.106 4.340 0.005 0.000 0.267 208 R C 0.751 177.052 176.300 0.001 0.000 1.074 208 R CA 0.666 56.779 56.100 0.021 0.000 0.718 208 R CB -1.882 28.424 30.300 0.010 0.000 1.157 208 R HN 0.305 nan 8.270 nan 0.000 0.440 209 M N -0.620 118.979 119.600 -0.001 0.000 2.545 209 M HA 0.154 4.637 4.480 0.005 0.000 0.264 209 M C 0.801 177.090 176.300 -0.018 0.000 1.155 209 M CA 1.103 56.370 55.300 -0.056 0.000 1.162 209 M CB 0.391 32.880 32.600 -0.186 0.000 1.330 209 M HN 0.119 nan 8.290 nan 0.000 0.479 210 L N -0.708 120.541 121.223 0.043 0.000 2.283 210 L HA 0.875 5.218 4.340 0.005 0.000 0.259 210 L C -0.823 176.083 176.870 0.060 0.000 1.027 210 L CA -1.073 53.807 54.840 0.068 0.000 0.828 210 L CB 2.095 44.233 42.059 0.132 0.000 1.380 210 L HN -0.043 nan 8.230 nan 0.000 0.425 211 A N 1.310 124.163 122.820 0.055 0.000 2.455 211 A HA 0.836 5.159 4.320 0.005 0.000 0.300 211 A C -1.375 176.241 177.584 0.054 0.000 1.040 211 A CA -0.413 51.651 52.037 0.046 0.000 0.697 211 A CB 1.491 20.508 19.000 0.028 0.000 1.265 211 A HN 0.558 nan 8.150 nan 0.000 0.407 212 L N 1.324 122.576 121.223 0.048 0.000 2.346 212 L HA 0.674 5.017 4.340 0.005 0.000 0.274 212 L C -1.018 175.875 176.870 0.037 0.000 1.007 212 L CA -0.671 54.199 54.840 0.049 0.000 0.818 212 L CB 2.242 44.328 42.059 0.044 0.000 1.284 212 L HN 0.749 nan 8.230 nan 0.000 0.424 213 D N 1.829 122.254 120.400 0.041 0.000 2.411 213 D HA 0.447 5.090 4.640 0.005 0.000 0.239 213 D C 0.353 176.667 176.300 0.023 0.000 1.307 213 D CA 0.796 54.811 54.000 0.026 0.000 0.930 213 D CB 0.954 41.769 40.800 0.025 0.000 1.395 213 D HN 0.756 nan 8.370 nan 0.000 0.536 214 G N 3.796 112.605 108.800 0.014 0.000 2.561 214 G HA2 -0.363 3.600 3.960 0.005 0.000 0.289 214 G HA3 -0.363 3.600 3.960 0.005 0.000 0.289 214 G C 0.855 175.772 174.900 0.029 0.000 1.169 214 G CA 0.440 45.544 45.100 0.007 0.000 0.980 214 G HN 0.478 nan 8.290 nan 0.000 0.550 215 K N 1.139 121.562 120.400 0.038 0.000 2.487 215 K HA 0.132 4.455 4.320 0.005 0.000 0.192 215 K C 1.066 177.784 176.600 0.198 0.000 1.027 215 K CA 0.056 56.400 56.287 0.094 0.000 1.054 215 K CB 0.103 32.661 32.500 0.098 0.000 0.824 215 K HN 0.310 nan 8.250 nan 0.000 0.510 216 R N 1.372 121.978 120.500 0.176 0.000 2.267 216 R HA 0.265 4.608 4.340 0.005 0.000 0.319 216 R C -0.329 176.056 176.300 0.143 0.000 1.067 216 R CA 0.032 56.277 56.100 0.242 0.000 0.936 216 R CB 0.632 31.042 30.300 0.184 0.000 1.006 216 R HN 0.025 nan 8.270 nan 0.000 0.452 217 I N 3.131 123.776 120.570 0.125 0.000 2.382 217 I HA 0.243 4.416 4.170 0.005 0.000 0.286 217 I C 0.021 176.200 176.117 0.103 0.000 1.002 217 I CA -0.566 60.790 61.300 0.093 0.000 1.135 217 I CB 1.613 39.657 38.000 0.074 0.000 1.288 217 I HN 0.338 nan 8.210 nan 0.000 0.448 218 K N 7.594 128.048 120.400 0.090 0.000 2.240 218 K HA 0.550 4.873 4.320 0.005 0.000 0.271 218 K C -0.824 175.815 176.600 0.064 0.000 1.018 218 K CA -0.580 55.752 56.287 0.074 0.000 0.874 218 K CB 1.156 33.680 32.500 0.039 0.000 1.098 218 K HN 0.574 nan 8.250 nan 0.000 0.458 219 I N 7.599 128.218 120.570 0.080 0.000 2.322 219 I HA 0.089 4.262 4.170 0.005 0.000 0.292 219 I C 1.242 177.343 176.117 -0.027 0.000 1.060 219 I CA -0.146 61.190 61.300 0.059 0.000 1.309 219 I CB 0.738 38.835 38.000 0.163 0.000 1.415 219 I HN 0.679 nan 8.210 nan 0.000 0.492 220 I N 0.882 121.437 120.570 -0.025 0.000 3.854 220 I HA 0.321 4.494 4.170 0.005 0.000 0.312 220 I C 0.170 176.259 176.117 -0.046 0.000 1.273 220 I CA 0.430 61.702 61.300 -0.046 0.000 1.298 220 I CB 0.381 38.364 38.000 -0.029 0.000 1.071 220 I HN 0.370 nan 8.210 nan 0.000 0.428 221 D N 0.722 121.097 120.400 -0.041 0.000 2.405 221 D HA 0.206 4.849 4.640 0.005 0.000 0.264 221 D C 0.578 176.851 176.300 -0.044 0.000 1.240 221 D CA -0.424 53.549 54.000 -0.044 0.000 0.893 221 D CB 1.121 41.892 40.800 -0.049 0.000 1.198 221 D HN 0.183 nan 8.370 nan 0.000 0.514 222 C N 2.225 121.513 119.300 -0.020 0.000 2.429 222 C HA -0.109 4.354 4.460 0.005 0.000 0.277 222 C C 2.042 177.022 174.990 -0.017 0.000 1.262 222 C CA 0.849 59.869 59.018 0.003 0.000 1.733 222 C CB -0.330 27.443 27.740 0.055 0.000 2.010 222 C HN 0.592 nan 8.230 nan 0.000 0.483 223 D N -0.045 120.344 120.400 -0.019 0.000 2.116 223 D HA -0.148 4.495 4.640 0.005 0.000 0.193 223 D C 2.432 178.710 176.300 -0.037 0.000 0.998 223 D CA 1.377 55.364 54.000 -0.022 0.000 0.836 223 D CB -0.436 40.353 40.800 -0.018 0.000 0.951 223 D HN 0.555 nan 8.370 nan 0.000 0.449 224 R N -0.305 120.164 120.500 -0.052 0.000 2.090 224 R HA -0.039 4.304 4.340 0.005 0.000 0.228 224 R C 2.285 178.517 176.300 -0.113 0.000 1.110 224 R CA 0.213 56.271 56.100 -0.071 0.000 0.973 224 R CB -0.306 29.951 30.300 -0.071 0.000 0.869 224 R HN 0.085 nan 8.270 nan 0.000 0.440 225 L N 1.477 122.618 121.223 -0.137 0.000 2.042 225 L HA -0.241 4.102 4.340 0.005 0.000 0.210 225 L C 1.942 178.738 176.870 -0.123 0.000 1.076 225 L CA 1.824 56.547 54.840 -0.195 0.000 0.749 225 L CB -0.309 41.650 42.059 -0.166 0.000 0.893 225 L HN 0.182 nan 8.230 nan 0.000 0.432 226 Q N -0.807 118.951 119.800 -0.069 0.000 2.084 226 Q HA -0.276 4.066 4.340 0.005 0.000 0.202 226 Q C 2.293 178.272 176.000 -0.036 0.000 0.978 226 Q CA 1.885 57.663 55.803 -0.041 0.000 0.844 226 Q CB -0.258 28.465 28.738 -0.024 0.000 0.898 226 Q HN 0.484 nan 8.270 nan 0.000 0.426 227 K N 0.139 120.514 120.400 -0.041 0.000 2.057 227 K HA -0.140 4.183 4.320 0.005 0.000 0.207 227 K C 1.997 178.581 176.600 -0.026 0.000 1.049 227 K CA 1.639 57.909 56.287 -0.028 0.000 0.931 227 K CB 0.064 32.547 32.500 -0.028 0.000 0.714 227 K HN 0.142 nan 8.250 nan 0.000 0.440 228 T N 0.606 115.127 114.554 -0.055 0.000 2.746 228 T HA -0.119 4.234 4.350 0.005 0.000 0.267 228 T C 1.861 176.563 174.700 0.002 0.000 1.039 228 T CA 1.227 63.302 62.100 -0.041 0.000 1.142 228 T CB -0.299 68.480 68.868 -0.148 0.000 0.866 228 T HN 0.376 nan 8.240 nan 0.000 0.444 229 A N 1.741 124.552 122.820 -0.015 0.000 1.908 229 A HA -0.140 4.182 4.320 0.005 0.000 0.218 229 A C 2.420 180.013 177.584 0.015 0.000 1.181 229 A CA 1.484 53.529 52.037 0.012 0.000 0.627 229 A CB -0.433 18.566 19.000 -0.002 0.000 0.818 229 A HN 0.400 nan 8.150 nan 0.000 0.445 230 R N -0.941 119.561 120.500 0.005 0.000 2.066 230 R HA 0.029 4.372 4.340 0.005 0.000 0.224 230 R C 2.310 178.618 176.300 0.013 0.000 1.122 230 R CA 1.490 57.594 56.100 0.006 0.000 0.974 230 R CB -0.161 30.140 30.300 0.001 0.000 0.871 230 R HN 0.515 nan 8.270 nan 0.000 0.435 231 S N -0.812 114.898 115.700 0.017 0.000 2.456 231 S HA 0.264 4.737 4.470 0.005 0.000 0.224 231 S C 0.672 175.301 174.600 0.049 0.000 1.035 231 S CA 0.415 58.631 58.200 0.026 0.000 0.940 231 S CB 1.210 64.422 63.200 0.020 0.000 0.799 231 S HN 0.592 nan 8.310 nan 0.000 0.508 232 G N 0.000 108.836 108.800 0.060 0.000 5.446 232 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 232 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 232 G CA 0.000 45.161 45.100 0.102 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925