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 2qp0_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 Q N 0.801 120.623 119.800 0.037 0.000 2.166 2 Q HA 0.822 5.162 4.340 0.000 0.000 0.226 2 Q C 0.079 176.110 176.000 0.050 0.000 0.989 2 Q CA -0.779 55.046 55.803 0.037 0.000 0.966 2 Q CB 0.783 29.536 28.738 0.024 0.000 1.173 2 Q HN 0.303 nan 8.270 nan 0.000 0.509 3 K N -1.714 118.715 120.400 0.048 0.000 7.265 3 K HA -0.092 4.228 4.320 0.000 0.000 0.656 3 K C -1.254 175.379 176.600 0.054 0.000 2.578 3 K CA 0.252 56.570 56.287 0.052 0.000 1.945 3 K CB -0.814 31.721 32.500 0.059 0.000 2.193 3 K HN 0.425 nan 8.250 nan 0.000 0.248 4 V N 2.934 122.876 119.914 0.046 0.000 2.732 4 V HA 0.234 4.354 4.120 0.000 0.000 0.310 4 V C -0.085 176.040 176.094 0.052 0.000 1.053 4 V CA -0.556 61.775 62.300 0.053 0.000 0.957 4 V CB 1.562 33.410 31.823 0.041 0.000 1.018 4 V HN 0.693 nan 8.190 nan 0.000 0.452 5 H N 7.348 126.388 119.070 -0.049 0.000 3.145 5 H HA 0.150 4.706 4.556 0.000 0.000 0.288 5 H C -1.445 173.802 175.328 -0.135 0.000 0.969 5 H CA -1.014 54.956 56.048 -0.129 0.000 1.444 5 H CB 1.232 30.980 29.762 -0.024 0.000 1.500 5 H HN 0.519 nan 8.280 nan 0.000 0.552 6 P HA -0.131 nan 4.420 nan 0.000 0.231 6 P C 0.386 177.717 177.300 0.052 0.000 1.158 6 P CA 0.962 64.094 63.100 0.053 0.000 0.763 6 P CB 0.468 32.198 31.700 0.049 0.000 0.805 7 N N 0.244 118.976 118.700 0.053 0.000 2.414 7 N HA 0.017 4.757 4.740 0.000 0.000 0.189 7 N C 2.156 177.496 175.510 -0.282 0.000 1.039 7 N CA 1.296 54.246 53.050 -0.168 0.000 0.889 7 N CB -1.027 37.306 38.487 -0.257 0.000 1.085 7 N HN -0.038 nan 8.380 nan 0.000 0.442 8 G N 0.606 109.174 108.800 -0.388 0.000 2.475 8 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 8 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 8 G C 1.446 176.267 174.900 -0.132 0.000 1.125 8 G CA 0.813 45.777 45.100 -0.228 0.000 0.755 8 G HN 0.345 nan 8.290 nan 0.000 0.565 9 I N -0.143 120.367 120.570 -0.100 0.000 2.500 9 I HA 0.104 4.274 4.170 0.000 0.000 0.252 9 I C 2.390 178.447 176.117 -0.099 0.000 1.142 9 I CA 0.708 61.967 61.300 -0.069 0.000 1.451 9 I CB 0.014 37.991 38.000 -0.039 0.000 1.093 9 I HN 0.015 nan 8.210 nan 0.000 0.430 10 R N -0.480 119.938 120.500 -0.136 0.000 2.334 10 R HA 0.230 4.570 4.340 0.000 0.000 0.216 10 R C 1.922 178.053 176.300 -0.281 0.000 0.905 10 R CA 0.003 56.004 56.100 -0.165 0.000 1.064 10 R CB -0.038 30.181 30.300 -0.134 0.000 1.046 10 R HN 0.335 nan 8.270 nan 0.000 0.508 11 L N -0.028 120.974 121.223 -0.368 0.000 2.270 11 L HA -0.201 4.139 4.340 0.000 0.000 0.217 11 L C 2.253 178.614 176.870 -0.848 0.000 1.107 11 L CA 1.490 55.893 54.840 -0.728 0.000 0.772 11 L CB -0.545 41.122 42.059 -0.653 0.000 0.902 11 L HN 0.368 nan 8.230 nan 0.000 0.439 12 G N 0.160 108.723 108.800 -0.395 0.000 2.394 12 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 12 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 12 G C 0.875 175.664 174.900 -0.185 0.000 1.176 12 G CA 0.876 45.846 45.100 -0.217 0.000 0.786 12 G HN 0.258 nan 8.290 nan 0.000 0.533 13 I N -2.571 117.896 120.570 -0.171 0.000 3.457 13 I HA 0.465 4.635 4.170 0.000 0.000 0.307 13 I C 1.406 177.439 176.117 -0.139 0.000 1.138 13 I CA -0.502 60.725 61.300 -0.122 0.000 0.974 13 I CB 0.983 38.939 38.000 -0.072 0.000 1.324 13 I HN 0.701 nan 8.210 nan 0.000 0.485 14 V N -1.532 118.321 119.914 -0.101 0.000 3.785 14 V HA -0.227 3.893 4.120 0.000 0.000 0.188 14 V C -0.128 175.891 176.094 -0.125 0.000 0.550 14 V CA 1.927 64.166 62.300 -0.101 0.000 0.989 14 V CB -2.544 29.218 31.823 -0.101 0.000 1.081 14 V HN 1.278 nan 8.190 nan 0.000 1.045 15 K N 0.341 120.649 120.400 -0.153 0.000 2.594 15 K HA 0.520 4.840 4.320 0.000 0.000 0.274 15 K C -2.703 173.750 176.600 -0.245 0.000 1.025 15 K CA -0.292 55.886 56.287 -0.182 0.000 1.010 15 K CB 1.796 34.172 32.500 -0.206 0.000 1.377 15 K HN 0.305 nan 8.250 nan 0.000 0.429 16 P HA 0.251 nan 4.420 nan 0.000 0.279 16 P C -0.591 176.615 177.300 -0.157 0.000 1.282 16 P CA -0.507 62.529 63.100 -0.107 0.000 0.788 16 P CB 0.551 32.253 31.700 0.004 0.000 1.139 17 W N 1.153 122.444 121.300 -0.014 0.000 2.335 17 W HA 0.127 4.787 4.660 0.000 0.000 0.307 17 W C 0.477 177.001 176.519 0.008 0.000 1.117 17 W CA -0.075 57.257 57.345 -0.020 0.000 1.228 17 W CB 0.346 29.778 29.460 -0.047 0.000 1.240 17 W HN 0.388 nan 8.180 nan 0.000 0.468 18 N N 1.756 120.585 118.700 0.215 0.000 2.678 18 N HA -0.118 4.622 4.740 0.000 0.000 0.199 18 N C -0.066 175.578 175.510 0.223 0.000 1.353 18 N CA 0.746 53.896 53.050 0.167 0.000 0.916 18 N CB 0.040 38.596 38.487 0.116 0.000 1.057 18 N HN 0.086 nan 8.380 nan 0.000 0.449 19 S N -0.845 115.012 115.700 0.262 0.000 2.705 19 S HA 0.047 4.517 4.470 0.000 0.000 0.163 19 S C -1.045 173.597 174.600 0.069 0.000 0.785 19 S CA -0.697 57.675 58.200 0.286 0.000 0.990 19 S CB 0.038 63.442 63.200 0.341 0.000 1.526 19 S HN 0.152 nan 8.310 nan 0.000 0.434 20 T N 5.331 119.980 114.554 0.159 0.000 2.795 20 T HA 0.817 5.167 4.350 0.000 0.000 0.282 20 T C -1.161 173.627 174.700 0.146 0.000 0.980 20 T CA -0.075 62.019 62.100 -0.010 0.000 1.012 20 T CB 0.390 69.331 68.868 0.121 0.000 0.936 20 T HN 0.708 nan 8.240 nan 0.000 0.457 21 W N 3.557 124.885 121.300 0.046 0.000 3.536 21 W HA 0.281 4.941 4.660 0.000 0.000 0.301 21 W C -2.515 174.052 176.519 0.079 0.000 1.092 21 W CA -1.678 55.715 57.345 0.080 0.000 1.070 21 W CB -0.273 29.237 29.460 0.083 0.000 1.335 21 W HN 0.606 nan 8.180 nan 0.000 0.565 22 F N 2.641 122.764 119.950 0.288 0.000 2.378 22 F HA 0.775 5.302 4.527 0.000 0.000 0.325 22 F C -0.008 176.012 175.800 0.368 0.000 1.097 22 F CA 0.525 58.617 58.000 0.153 0.000 1.079 22 F CB 1.456 40.486 39.000 0.050 0.000 1.240 22 F HN 0.649 nan 8.300 nan 0.000 0.519 23 A N 3.657 126.324 122.820 -0.255 0.000 2.547 23 A HA 0.283 4.603 4.320 0.000 0.000 0.298 23 A C -1.657 175.786 177.584 -0.235 0.000 1.062 23 A CA -0.932 51.161 52.037 0.094 0.000 0.748 23 A CB 0.650 19.970 19.000 0.533 0.000 1.288 23 A HN 0.622 nan 8.150 nan 0.000 0.396 24 N N 2.385 121.119 118.700 0.056 0.000 2.399 24 N HA 0.208 4.949 4.740 0.000 0.000 0.259 24 N C 1.350 176.879 175.510 0.030 0.000 1.160 24 N CA 1.199 54.273 53.050 0.040 0.000 0.946 24 N CB 0.640 39.218 38.487 0.151 0.000 1.156 24 N HN 0.736 nan 8.380 nan 0.000 0.489 25 T N 3.219 117.745 114.554 -0.047 0.000 2.187 25 T HA -0.450 3.900 4.350 0.000 0.000 0.159 25 T C 1.795 176.570 174.700 0.126 0.000 1.709 25 T CA 2.951 65.079 62.100 0.046 0.000 0.896 25 T CB -0.835 68.040 68.868 0.011 0.000 0.777 25 T HN 0.799 nan 8.240 nan 0.000 0.451 26 K N 2.485 122.933 120.400 0.080 0.000 2.097 26 K HA -0.337 3.983 4.320 0.000 0.000 0.223 26 K C 1.769 178.419 176.600 0.083 0.000 1.049 26 K CA 2.768 59.097 56.287 0.071 0.000 0.956 26 K CB -0.628 31.906 32.500 0.056 0.000 0.746 26 K HN 0.732 nan 8.250 nan 0.000 0.461 27 E N -0.715 119.546 120.200 0.103 0.000 2.400 27 E HA 0.041 4.391 4.350 0.000 0.000 0.195 27 E C 1.746 178.431 176.600 0.142 0.000 1.012 27 E CA 0.157 56.612 56.400 0.091 0.000 0.875 27 E CB -0.438 29.304 29.700 0.070 0.000 0.859 27 E HN 0.359 nan 8.360 nan 0.000 0.498 28 F N 2.445 122.421 119.950 0.043 0.000 2.184 28 F HA -0.191 4.336 4.527 0.000 0.000 0.301 28 F C 2.140 177.989 175.800 0.081 0.000 1.076 28 F CA 1.311 59.366 58.000 0.091 0.000 1.295 28 F CB -0.560 38.444 39.000 0.007 0.000 1.026 28 F HN 0.125 nan 8.300 nan 0.000 0.494 29 A N 0.113 122.924 122.820 -0.016 0.000 1.877 29 A HA -0.223 4.097 4.320 0.000 0.000 0.216 29 A C 1.825 179.332 177.584 -0.128 0.000 1.186 29 A CA 2.199 54.164 52.037 -0.120 0.000 0.620 29 A CB -1.082 17.902 19.000 -0.026 0.000 0.822 29 A HN 0.498 nan 8.150 nan 0.000 0.443 30 D N -0.746 119.617 120.400 -0.063 0.000 2.183 30 D HA -0.054 4.586 4.640 0.000 0.000 0.205 30 D C 1.699 177.955 176.300 -0.073 0.000 0.962 30 D CA 1.054 55.020 54.000 -0.057 0.000 0.849 30 D CB -0.290 40.492 40.800 -0.031 0.000 0.978 30 D HN 0.416 nan 8.370 nan 0.000 0.488 31 N N 0.242 118.899 118.700 -0.072 0.000 2.166 31 N HA -0.069 4.671 4.740 0.000 0.000 0.186 31 N C 1.600 177.064 175.510 -0.078 0.000 1.019 31 N CA 0.419 53.386 53.050 -0.138 0.000 0.856 31 N CB -0.106 38.296 38.487 -0.143 0.000 0.993 31 N HN 0.124 nan 8.380 nan 0.000 0.426 32 L N 0.255 121.437 121.223 -0.069 0.000 2.131 32 L HA -0.173 4.167 4.340 0.000 0.000 0.210 32 L C 1.863 178.725 176.870 -0.014 0.000 1.092 32 L CA 1.399 56.206 54.840 -0.056 0.000 0.759 32 L CB -0.222 41.590 42.059 -0.412 0.000 0.903 32 L HN 0.352 nan 8.230 nan 0.000 0.435 33 D N -1.564 118.805 120.400 -0.052 0.000 2.271 33 D HA -0.161 4.479 4.640 0.000 0.000 0.206 33 D C 2.119 178.466 176.300 0.077 0.000 0.967 33 D CA 0.884 54.879 54.000 -0.008 0.000 0.867 33 D CB 0.461 41.227 40.800 -0.057 0.000 0.960 33 D HN 0.176 nan 8.370 nan 0.000 0.509 34 S N 0.523 116.229 115.700 0.011 0.000 2.392 34 S HA -0.212 4.258 4.470 0.000 0.000 0.232 34 S C 1.337 175.961 174.600 0.039 0.000 1.041 34 S CA 1.924 60.121 58.200 -0.005 0.000 1.026 34 S CB -0.317 62.822 63.200 -0.101 0.000 0.845 34 S HN 0.262 nan 8.310 nan 0.000 0.465 35 D N 0.555 120.996 120.400 0.068 0.000 2.106 35 D HA -0.115 4.525 4.640 0.000 0.000 0.191 35 D C 1.468 177.867 176.300 0.165 0.000 0.997 35 D CA 1.080 55.148 54.000 0.114 0.000 0.834 35 D CB -0.793 40.113 40.800 0.176 0.000 0.956 35 D HN 0.432 nan 8.370 nan 0.000 0.448 36 F N 1.781 121.747 119.950 0.028 0.000 2.050 36 F HA -0.358 4.169 4.527 0.000 0.000 0.294 36 F C 2.169 177.991 175.800 0.038 0.000 1.113 36 F CA 1.923 59.941 58.000 0.031 0.000 1.225 36 F CB -0.423 38.587 39.000 0.017 0.000 0.953 36 F HN -0.113 nan 8.300 nan 0.000 0.501 37 K N -0.366 120.061 120.400 0.045 0.000 2.009 37 K HA -0.174 4.146 4.320 0.000 0.000 0.210 37 K C 1.940 178.524 176.600 -0.027 0.000 1.049 37 K CA 2.239 58.490 56.287 -0.059 0.000 0.929 37 K CB -0.685 31.812 32.500 -0.005 0.000 0.714 37 K HN 0.420 nan 8.250 nan 0.000 0.440 38 V N -0.800 119.118 119.914 0.007 0.000 2.759 38 V HA -0.133 3.987 4.120 0.000 0.000 0.256 38 V C 1.874 178.017 176.094 0.081 0.000 1.080 38 V CA 1.305 63.628 62.300 0.038 0.000 1.101 38 V CB -0.447 31.387 31.823 0.017 0.000 0.698 38 V HN 0.210 nan 8.190 nan 0.000 0.477 39 R N 0.868 121.395 120.500 0.044 0.000 2.087 39 R HA 0.027 4.367 4.340 0.000 0.000 0.216 39 R C 2.558 178.848 176.300 -0.017 0.000 1.114 39 R CA 1.324 57.446 56.100 0.037 0.000 1.002 39 R CB -0.432 29.904 30.300 0.061 0.000 0.903 39 R HN 0.849 nan 8.270 nan 0.000 0.445 40 Q N -0.215 119.516 119.800 -0.116 0.000 2.124 40 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 40 Q C 1.914 177.866 176.000 -0.080 0.000 0.977 40 Q CA 1.620 57.319 55.803 -0.174 0.000 0.850 40 Q CB -0.603 27.882 28.738 -0.422 0.000 0.901 40 Q HN 0.403 nan 8.270 nan 0.000 0.429 41 Y N 1.440 121.659 120.300 -0.135 0.000 2.153 41 Y HA -0.132 4.418 4.550 0.000 0.000 0.289 41 Y C 2.061 177.926 175.900 -0.060 0.000 1.127 41 Y CA 1.044 59.090 58.100 -0.089 0.000 1.131 41 Y CB -0.230 38.185 38.460 -0.076 0.000 0.995 41 Y HN 0.034 nan 8.280 nan 0.000 0.505 42 L N 0.419 121.625 121.223 -0.028 0.000 2.197 42 L HA -0.262 4.078 4.340 0.000 0.000 0.215 42 L C 2.094 178.856 176.870 -0.180 0.000 1.095 42 L CA 2.318 57.088 54.840 -0.117 0.000 0.764 42 L CB -1.596 40.490 42.059 0.045 0.000 0.897 42 L HN 0.432 nan 8.230 nan 0.000 0.436 43 T N -0.961 113.507 114.554 -0.143 0.000 2.639 43 T HA -0.172 4.178 4.350 0.000 0.000 0.261 43 T C 2.009 176.613 174.700 -0.159 0.000 1.053 43 T CA 0.917 62.946 62.100 -0.119 0.000 1.158 43 T CB -0.049 68.767 68.868 -0.086 0.000 0.863 43 T HN 0.121 nan 8.240 nan 0.000 0.413 44 K N 1.027 121.310 120.400 -0.195 0.000 2.089 44 K HA -0.187 4.133 4.320 0.000 0.000 0.210 44 K C 2.134 178.603 176.600 -0.219 0.000 1.048 44 K CA 1.514 57.690 56.287 -0.186 0.000 0.926 44 K CB -0.182 32.210 32.500 -0.180 0.000 0.714 44 K HN 0.383 nan 8.250 nan 0.000 0.448 45 E N 0.348 120.339 120.200 -0.349 0.000 2.015 45 E HA -0.116 4.234 4.350 0.000 0.000 0.191 45 E C 1.556 178.051 176.600 -0.174 0.000 0.991 45 E CA 0.581 56.804 56.400 -0.295 0.000 0.802 45 E CB -0.119 29.319 29.700 -0.437 0.000 0.759 45 E HN 0.195 nan 8.360 nan 0.000 0.447 46 L N 1.416 122.543 121.223 -0.160 0.000 2.779 46 L HA 0.197 4.537 4.340 0.000 0.000 0.239 46 L C 1.705 178.526 176.870 -0.081 0.000 1.245 46 L CA 0.040 54.824 54.840 -0.094 0.000 1.064 46 L CB -1.728 40.290 42.059 -0.069 0.000 1.350 46 L HN -0.038 nan 8.230 nan 0.000 0.455 47 A N 1.923 124.687 122.820 -0.093 0.000 1.852 47 A HA -0.227 4.093 4.320 0.000 0.000 0.217 47 A C 2.135 179.684 177.584 -0.059 0.000 1.215 47 A CA 2.116 54.107 52.037 -0.077 0.000 0.641 47 A CB -0.323 18.631 19.000 -0.077 0.000 0.838 47 A HN 0.560 nan 8.150 nan 0.000 0.450 48 K N -0.150 120.218 120.400 -0.053 0.000 2.487 48 K HA 0.339 4.659 4.320 0.000 0.000 0.192 48 K C 1.596 178.175 176.600 -0.036 0.000 1.027 48 K CA 0.988 57.250 56.287 -0.042 0.000 1.054 48 K CB -0.317 32.160 32.500 -0.037 0.000 0.824 48 K HN 0.322 nan 8.250 nan 0.000 0.510 49 A N 1.588 124.385 122.820 -0.039 0.000 2.131 49 A HA -0.078 4.242 4.320 0.000 0.000 0.220 49 A C 0.743 178.314 177.584 -0.022 0.000 1.158 49 A CA 1.029 53.048 52.037 -0.030 0.000 0.665 49 A CB -0.464 18.516 19.000 -0.033 0.000 0.795 49 A HN 0.447 nan 8.150 nan 0.000 0.460 50 S N -1.990 113.695 115.700 -0.025 0.000 3.797 50 S HA -0.132 4.338 4.470 0.000 0.000 0.374 50 S C -0.154 174.441 174.600 -0.008 0.000 0.970 50 S CA 0.527 58.716 58.200 -0.019 0.000 1.177 50 S CB -2.461 60.729 63.200 -0.016 0.000 0.891 50 S HN 1.540 nan 8.310 nan 0.000 0.491 51 V N 1.606 121.516 119.914 -0.006 0.000 2.439 51 V HA 0.725 4.845 4.120 0.000 0.000 0.282 51 V C 1.015 177.118 176.094 0.014 0.000 1.039 51 V CA 0.526 62.835 62.300 0.016 0.000 0.913 51 V CB 1.817 33.651 31.823 0.019 0.000 0.983 51 V HN 0.744 nan 8.190 nan 0.000 0.460 52 S N 7.670 123.389 115.700 0.031 0.000 2.582 52 S HA 0.368 4.838 4.470 0.000 0.000 0.159 52 S C 1.021 175.624 174.600 0.004 0.000 0.918 52 S CA -0.358 57.844 58.200 0.003 0.000 1.287 52 S CB -0.263 62.931 63.200 -0.011 0.000 0.667 52 S HN 0.783 nan 8.310 nan 0.000 0.462 53 R N 0.856 121.333 120.500 -0.039 0.000 3.073 53 R HA 0.444 4.784 4.340 0.000 0.000 0.290 53 R C -0.257 176.091 176.300 0.079 0.000 1.130 53 R CA 0.535 56.582 56.100 -0.087 0.000 1.186 53 R CB -0.202 29.827 30.300 -0.451 0.000 1.166 53 R HN 0.701 nan 8.270 nan 0.000 0.563 54 I N -0.092 120.545 120.570 0.111 0.000 2.379 54 I HA 0.002 4.172 4.170 0.000 0.000 0.227 54 I C -1.383 174.835 176.117 0.169 0.000 1.467 54 I CA -0.337 61.071 61.300 0.179 0.000 1.163 54 I CB 0.532 38.603 38.000 0.118 0.000 1.631 54 I HN 0.178 nan 8.210 nan 0.000 0.434 55 V N 6.110 126.151 119.914 0.212 0.000 2.881 55 V HA 0.305 4.425 4.120 0.000 0.000 0.303 55 V C 0.721 176.933 176.094 0.197 0.000 1.070 55 V CA 0.157 62.582 62.300 0.209 0.000 1.074 55 V CB 1.641 33.600 31.823 0.228 0.000 1.012 55 V HN 0.466 nan 8.190 nan 0.000 0.482 56 I N 2.436 123.145 120.570 0.232 0.000 2.954 56 I HA 0.263 4.433 4.170 0.000 0.000 0.312 56 I C 0.277 176.526 176.117 0.220 0.000 1.391 56 I CA -0.228 61.181 61.300 0.182 0.000 0.906 56 I CB 0.297 38.383 38.000 0.142 0.000 2.079 56 I HN 0.632 nan 8.210 nan 0.000 0.618 57 E N 3.901 124.240 120.200 0.231 0.000 2.585 57 E HA 0.028 4.378 4.350 0.000 0.000 0.252 57 E C -0.017 176.651 176.600 0.113 0.000 0.981 57 E CA 0.375 56.934 56.400 0.265 0.000 0.943 57 E CB 0.604 30.420 29.700 0.193 0.000 0.923 57 E HN 0.393 nan 8.360 nan 0.000 0.486 58 R N 4.954 125.500 120.500 0.076 0.000 2.666 58 R HA 0.216 4.556 4.340 0.000 0.000 0.275 58 R C -1.995 174.330 176.300 0.041 0.000 1.266 58 R CA -1.515 54.502 56.100 -0.138 0.000 1.401 58 R CB 0.584 30.480 30.300 -0.675 0.000 1.145 58 R HN 0.429 nan 8.270 nan 0.000 0.581 59 P HA 0.031 nan 4.420 nan 0.000 0.302 59 P C -0.362 176.965 177.300 0.045 0.000 1.301 59 P CA -0.444 62.699 63.100 0.071 0.000 0.745 59 P CB 0.542 32.275 31.700 0.054 0.000 1.331 60 A N 0.535 123.382 122.820 0.044 0.000 2.513 60 A HA -0.007 4.313 4.320 0.000 0.000 0.274 60 A C 0.755 178.346 177.584 0.012 0.000 1.115 60 A CA 0.160 52.216 52.037 0.032 0.000 0.792 60 A CB -1.110 17.905 19.000 0.025 0.000 1.053 60 A HN 0.485 nan 8.150 nan 0.000 0.515 61 K N 0.799 121.200 120.400 0.003 0.000 3.012 61 K HA -0.160 4.160 4.320 0.000 0.000 0.259 61 K C -0.051 176.535 176.600 -0.023 0.000 0.989 61 K CA 1.472 57.751 56.287 -0.015 0.000 0.728 61 K CB -2.268 30.228 32.500 -0.008 0.000 1.260 61 K HN 0.767 nan 8.250 nan 0.000 0.480 62 S N -0.819 114.864 115.700 -0.029 0.000 2.671 62 S HA 0.792 5.262 4.470 0.000 0.000 0.277 62 S C -0.410 174.161 174.600 -0.048 0.000 1.165 62 S CA -0.954 57.229 58.200 -0.029 0.000 0.822 62 S CB 2.025 65.220 63.200 -0.008 0.000 1.150 62 S HN 0.240 nan 8.310 nan 0.000 0.479 63 I N 1.240 121.787 120.570 -0.039 0.000 2.542 63 I HA 0.448 4.618 4.170 0.000 0.000 0.278 63 I C -0.030 176.084 176.117 -0.006 0.000 1.069 63 I CA -0.380 60.892 61.300 -0.045 0.000 1.100 63 I CB 1.291 39.252 38.000 -0.064 0.000 1.204 63 I HN 0.353 nan 8.210 nan 0.000 0.470 64 R N 4.472 124.984 120.500 0.020 0.000 4.624 64 R HA 0.182 4.522 4.340 0.000 0.000 0.214 64 R C 0.096 176.427 176.300 0.050 0.000 2.026 64 R CA -0.233 55.890 56.100 0.038 0.000 1.676 64 R CB -0.686 29.648 30.300 0.057 0.000 1.291 64 R HN 0.621 nan 8.270 nan 0.000 0.739 65 V N -0.996 118.942 119.914 0.039 0.000 2.975 65 V HA 0.076 4.196 4.120 0.000 0.000 0.300 65 V C 0.350 176.474 176.094 0.051 0.000 1.186 65 V CA 0.098 62.430 62.300 0.054 0.000 1.311 65 V CB 0.509 32.356 31.823 0.041 0.000 0.917 65 V HN 0.496 nan 8.190 nan 0.000 0.512 66 T N 2.143 116.739 114.554 0.071 0.000 2.916 66 T HA 0.782 5.132 4.350 0.000 0.000 0.298 66 T C -0.828 173.901 174.700 0.048 0.000 1.031 66 T CA -0.680 61.438 62.100 0.030 0.000 0.993 66 T CB 1.591 70.486 68.868 0.045 0.000 1.045 66 T HN 0.685 nan 8.240 nan 0.000 0.454 67 I N 3.092 123.634 120.570 -0.046 0.000 2.447 67 I HA 0.334 4.504 4.170 0.000 0.000 0.287 67 I C -0.201 175.864 176.117 -0.086 0.000 1.023 67 I CA -0.943 60.365 61.300 0.014 0.000 1.083 67 I CB 1.557 39.566 38.000 0.015 0.000 1.245 67 I HN 0.656 nan 8.210 nan 0.000 0.434 68 H N 4.299 123.379 119.070 0.017 0.000 2.556 68 H HA 0.420 4.976 4.556 0.000 0.000 0.310 68 H C -0.249 175.081 175.328 0.002 0.000 1.057 68 H CA -0.339 55.716 56.048 0.011 0.000 1.264 68 H CB 2.014 31.784 29.762 0.013 0.000 1.404 68 H HN 0.518 nan 8.280 nan 0.000 0.462 69 T N 0.178 114.779 114.554 0.080 0.000 2.916 69 T HA 0.445 4.795 4.350 0.000 0.000 0.305 69 T C 0.847 175.564 174.700 0.029 0.000 1.119 69 T CA -0.177 61.949 62.100 0.043 0.000 1.008 69 T CB 1.643 70.522 68.868 0.017 0.000 1.129 69 T HN 0.568 nan 8.240 nan 0.000 0.480 70 A N 3.186 126.018 122.820 0.019 0.000 1.968 70 A HA 0.178 4.498 4.320 0.000 0.000 0.217 70 A C 1.325 178.912 177.584 0.005 0.000 1.169 70 A CA 0.729 52.774 52.037 0.012 0.000 0.638 70 A CB -0.268 18.736 19.000 0.006 0.000 0.812 70 A HN 0.845 nan 8.150 nan 0.000 0.446 71 R N -0.845 119.656 120.500 0.001 0.000 2.629 71 R HA 0.275 4.615 4.340 0.000 0.000 0.277 71 R C -2.540 173.757 176.300 -0.005 0.000 1.637 71 R CA -1.353 54.745 56.100 -0.003 0.000 1.663 71 R CB 0.493 30.789 30.300 -0.006 0.000 1.228 71 R HN 0.158 nan 8.270 nan 0.000 0.632 72 P HA -0.091 nan 4.420 nan 0.000 0.225 72 P C 1.421 178.715 177.300 -0.009 0.000 1.156 72 P CA 1.172 64.266 63.100 -0.008 0.000 0.787 72 P CB 0.272 31.965 31.700 -0.012 0.000 0.802 73 G N 1.435 110.230 108.800 -0.008 0.000 2.597 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.222 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.222 73 G C 1.515 176.410 174.900 -0.008 0.000 1.135 73 G CA 0.789 45.885 45.100 -0.007 0.000 0.759 73 G HN 0.402 nan 8.290 nan 0.000 0.595 74 I N 0.244 120.809 120.570 -0.009 0.000 3.030 74 I HA 0.040 4.210 4.170 0.000 0.000 0.270 74 I C 2.193 178.303 176.117 -0.012 0.000 1.211 74 I CA 0.281 61.574 61.300 -0.011 0.000 1.479 74 I CB 0.223 38.215 38.000 -0.013 0.000 1.105 74 I HN 0.037 nan 8.210 nan 0.000 0.447 75 V N 1.894 121.801 119.914 -0.012 0.000 2.970 75 V HA -0.178 3.942 4.120 0.000 0.000 0.260 75 V C 2.137 178.227 176.094 -0.008 0.000 1.100 75 V CA 1.050 63.343 62.300 -0.012 0.000 1.122 75 V CB -0.399 31.417 31.823 -0.012 0.000 0.721 75 V HN 0.396 nan 8.190 nan 0.000 0.483 76 I N -0.330 120.236 120.570 -0.007 0.000 2.729 76 I HA 0.376 4.546 4.170 0.000 0.000 0.256 76 I C 1.274 177.389 176.117 -0.003 0.000 1.115 76 I CA 1.331 62.628 61.300 -0.005 0.000 1.446 76 I CB -1.389 36.607 38.000 -0.006 0.000 1.176 76 I HN 0.406 nan 8.210 nan 0.000 0.446 77 G N 2.894 111.691 108.800 -0.005 0.000 2.731 77 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 77 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 77 G C -0.100 174.798 174.900 -0.003 0.000 1.395 77 G CA -0.199 44.898 45.100 -0.004 0.000 0.870 77 G HN 0.637 nan 8.290 nan 0.000 0.591 78 K N 1.256 121.654 120.400 -0.003 0.000 2.473 78 K HA 0.295 4.615 4.320 0.000 0.000 0.277 78 K C 0.608 177.207 176.600 -0.002 0.000 1.052 78 K CA 0.981 57.267 56.287 -0.002 0.000 1.114 78 K CB 0.183 32.681 32.500 -0.002 0.000 0.869 78 K HN 0.917 nan 8.250 nan 0.000 0.481 79 K N 3.271 123.670 120.400 -0.002 0.000 4.040 79 K HA -0.206 4.114 4.320 0.000 0.000 0.279 79 K C 0.369 176.969 176.600 -0.001 0.000 0.890 79 K CA 0.752 57.038 56.287 -0.001 0.000 0.782 79 K CB -1.997 30.502 32.500 -0.001 0.000 1.613 79 K HN 1.189 nan 8.250 nan 0.000 0.440 80 G N 0.964 109.763 108.800 -0.001 0.000 2.372 80 G HA2 -0.321 3.639 3.960 0.000 0.000 0.290 80 G HA3 -0.321 3.639 3.960 0.000 0.000 0.290 80 G C 0.487 175.388 174.900 0.002 0.000 0.965 80 G CA 0.695 45.795 45.100 0.000 0.000 1.263 80 G HN 0.636 nan 8.290 nan 0.000 0.498 81 E N -0.030 120.172 120.200 0.002 0.000 2.030 81 E HA 0.007 4.357 4.350 0.000 0.000 0.189 81 E C 2.110 178.714 176.600 0.007 0.000 0.974 81 E CA 1.394 57.796 56.400 0.003 0.000 0.807 81 E CB 0.000 29.701 29.700 0.001 0.000 0.771 81 E HN 0.522 nan 8.360 nan 0.000 0.451 82 D N 0.097 120.500 120.400 0.006 0.000 2.183 82 D HA -0.100 4.540 4.640 0.000 0.000 0.203 82 D C 1.993 178.304 176.300 0.019 0.000 0.969 82 D CA 0.851 54.858 54.000 0.012 0.000 0.842 82 D CB 0.058 40.861 40.800 0.004 0.000 0.957 82 D HN 0.067 nan 8.370 nan 0.000 0.484 83 V N 2.146 122.067 119.914 0.012 0.000 2.244 83 V HA -0.294 3.826 4.120 0.000 0.000 0.248 83 V C 2.535 178.639 176.094 0.017 0.000 1.038 83 V CA 1.944 64.251 62.300 0.012 0.000 1.026 83 V CB -0.618 31.208 31.823 0.006 0.000 0.660 83 V HN 0.087 nan 8.190 nan 0.000 0.472 84 E N -0.124 120.083 120.200 0.012 0.000 2.097 84 E HA -0.231 4.119 4.350 0.000 0.000 0.196 84 E C 2.146 178.756 176.600 0.017 0.000 1.000 84 E CA 1.594 58.000 56.400 0.010 0.000 0.804 84 E CB -0.474 29.230 29.700 0.006 0.000 0.740 84 E HN 0.570 nan 8.360 nan 0.000 0.454 85 K N 0.654 121.069 120.400 0.025 0.000 1.971 85 K HA -0.188 4.132 4.320 0.000 0.000 0.221 85 K C 2.372 179.012 176.600 0.066 0.000 1.050 85 K CA 1.647 57.958 56.287 0.040 0.000 0.967 85 K CB -0.661 31.864 32.500 0.043 0.000 0.733 85 K HN 0.133 nan 8.250 nan 0.000 0.445 86 L N 0.837 122.115 121.223 0.092 0.000 1.990 86 L HA -0.221 4.119 4.340 0.000 0.000 0.213 86 L C 3.064 179.987 176.870 0.088 0.000 1.072 86 L CA 1.728 56.663 54.840 0.158 0.000 0.755 86 L CB -0.729 41.408 42.059 0.130 0.000 0.889 86 L HN 0.382 nan 8.230 nan 0.000 0.432 87 R N 0.538 121.065 120.500 0.046 0.000 2.136 87 R HA -0.266 4.075 4.340 0.000 0.000 0.242 87 R C 2.482 178.774 176.300 -0.014 0.000 1.131 87 R CA 2.120 58.229 56.100 0.014 0.000 0.937 87 R CB -0.326 29.979 30.300 0.009 0.000 0.863 87 R HN 0.178 nan 8.270 nan 0.000 0.435 88 K N 0.451 120.841 120.400 -0.018 0.000 2.020 88 K HA -0.149 4.171 4.320 0.000 0.000 0.212 88 K C 2.100 178.653 176.600 -0.079 0.000 1.050 88 K CA 1.974 58.238 56.287 -0.039 0.000 0.929 88 K CB -0.635 31.848 32.500 -0.029 0.000 0.714 88 K HN 0.196 nan 8.250 nan 0.000 0.443 89 V N 1.142 120.989 119.914 -0.113 0.000 2.250 89 V HA -0.319 3.801 4.120 0.000 0.000 0.250 89 V C 2.647 178.589 176.094 -0.253 0.000 1.060 89 V CA 2.189 64.337 62.300 -0.254 0.000 1.030 89 V CB -0.944 30.577 31.823 -0.504 0.000 0.643 89 V HN 0.059 nan 8.190 nan 0.000 0.445 90 V N 0.745 120.549 119.914 -0.184 0.000 2.231 90 V HA -0.367 3.753 4.120 0.000 0.000 0.250 90 V C 2.826 178.857 176.094 -0.106 0.000 1.058 90 V CA 2.568 64.793 62.300 -0.125 0.000 1.022 90 V CB -1.611 30.182 31.823 -0.051 0.000 0.640 90 V HN 0.599 nan 8.190 nan 0.000 0.445 91 A N -0.169 122.602 122.820 -0.082 0.000 1.997 91 A HA -0.321 3.999 4.320 0.000 0.000 0.221 91 A C 1.988 179.526 177.584 -0.076 0.000 1.172 91 A CA 2.263 54.258 52.037 -0.069 0.000 0.645 91 A CB -0.733 18.235 19.000 -0.053 0.000 0.813 91 A HN 0.665 nan 8.150 nan 0.000 0.454 92 D N 0.247 120.590 120.400 -0.095 0.000 2.117 92 D HA -0.115 4.525 4.640 0.000 0.000 0.197 92 D C 1.372 177.617 176.300 -0.091 0.000 0.987 92 D CA 1.592 55.536 54.000 -0.093 0.000 0.829 92 D CB -0.381 40.350 40.800 -0.115 0.000 0.961 92 D HN 0.726 nan 8.370 nan 0.000 0.460 93 I N -2.049 118.454 120.570 -0.112 0.000 3.585 93 I HA 0.489 4.659 4.170 0.000 0.000 0.325 93 I C 0.790 176.862 176.117 -0.075 0.000 1.370 93 I CA -0.308 60.938 61.300 -0.092 0.000 1.298 93 I CB 0.260 38.193 38.000 -0.111 0.000 1.387 93 I HN -0.178 nan 8.210 nan 0.000 0.466 94 A N 0.944 123.721 122.820 -0.071 0.000 2.260 94 A HA 0.522 4.842 4.320 0.000 0.000 0.153 94 A C 1.466 179.012 177.584 -0.064 0.000 1.906 94 A CA 0.555 52.548 52.037 -0.075 0.000 1.444 94 A CB -0.090 18.857 19.000 -0.087 0.000 1.615 94 A HN 0.755 nan 8.150 nan 0.000 0.356 95 G N -0.601 108.166 108.800 -0.056 0.000 2.527 95 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 95 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 95 G C 0.696 175.570 174.900 -0.042 0.000 1.177 95 G CA 0.437 45.510 45.100 -0.045 0.000 0.695 95 G HN 1.969 nan 8.290 nan 0.000 0.517 96 V N 0.419 120.305 119.914 -0.047 0.000 2.427 96 V HA 0.786 4.906 4.120 0.000 0.000 0.286 96 V C -1.522 174.547 176.094 -0.042 0.000 1.034 96 V CA -1.872 60.404 62.300 -0.040 0.000 0.893 96 V CB 1.558 33.358 31.823 -0.038 0.000 0.982 96 V HN 0.432 nan 8.190 nan 0.000 0.452 97 P HA 0.563 nan 4.420 nan 0.000 0.272 97 P C -0.381 176.902 177.300 -0.027 0.000 1.240 97 P CA 0.099 63.180 63.100 -0.031 0.000 0.791 97 P CB 1.435 33.121 31.700 -0.024 0.000 0.978 98 A N 0.858 123.664 122.820 -0.023 0.000 2.586 98 A HA 0.439 4.759 4.320 0.000 0.000 0.290 98 A C -0.354 177.225 177.584 -0.009 0.000 1.086 98 A CA -0.696 51.331 52.037 -0.017 0.000 0.665 98 A CB 0.703 19.689 19.000 -0.023 0.000 1.279 98 A HN 0.504 nan 8.150 nan 0.000 0.423 99 Q N -0.306 119.492 119.800 -0.003 0.000 2.422 99 Q HA 0.760 5.100 4.340 0.000 0.000 0.179 99 Q C -0.013 175.990 176.000 0.004 0.000 1.119 99 Q CA 0.023 55.827 55.803 0.001 0.000 1.063 99 Q CB 0.780 29.520 28.738 0.004 0.000 2.493 99 Q HN 1.080 nan 8.270 nan 0.000 0.545 100 I N 0.347 120.921 120.570 0.006 0.000 2.365 100 I HA 0.098 4.268 4.170 0.000 0.000 0.230 100 I C -1.902 174.215 176.117 -0.001 0.000 1.392 100 I CA -0.460 60.845 61.300 0.008 0.000 1.262 100 I CB 0.411 38.419 38.000 0.014 0.000 1.681 100 I HN 0.527 nan 8.210 nan 0.000 0.426 101 N N 6.658 125.354 118.700 -0.007 0.000 2.441 101 N HA 0.340 5.080 4.740 0.000 0.000 0.251 101 N C -0.675 174.806 175.510 -0.049 0.000 1.242 101 N CA 0.184 53.219 53.050 -0.025 0.000 0.898 101 N CB 1.000 39.471 38.487 -0.027 0.000 1.100 101 N HN 0.413 nan 8.380 nan 0.000 0.443 102 I N 0.867 121.404 120.570 -0.056 0.000 2.390 102 I HA 0.362 4.532 4.170 0.000 0.000 0.283 102 I C 0.275 176.331 176.117 -0.101 0.000 1.016 102 I CA -0.621 60.636 61.300 -0.072 0.000 1.151 102 I CB 1.142 39.119 38.000 -0.039 0.000 1.293 102 I HN 0.471 nan 8.210 nan 0.000 0.458 103 A N 5.185 127.892 122.820 -0.188 0.000 2.304 103 A HA 0.626 4.946 4.320 0.000 0.000 0.301 103 A C 0.088 177.610 177.584 -0.102 0.000 1.132 103 A CA -0.419 51.502 52.037 -0.195 0.000 0.819 103 A CB 0.849 19.594 19.000 -0.425 0.000 1.094 103 A HN 0.657 nan 8.150 nan 0.000 0.492 104 E N 0.664 120.840 120.200 -0.040 0.000 2.254 104 E HA 0.532 4.882 4.350 0.000 0.000 0.261 104 E C -1.470 175.151 176.600 0.035 0.000 1.051 104 E CA -0.358 56.042 56.400 -0.001 0.000 0.902 104 E CB 1.509 31.209 29.700 -0.001 0.000 1.168 104 E HN 0.320 nan 8.360 nan 0.000 0.423 105 V N 4.872 124.808 119.914 0.037 0.000 2.467 105 V HA 0.143 4.263 4.120 0.000 0.000 0.260 105 V C 0.111 176.221 176.094 0.027 0.000 0.963 105 V CA -0.848 61.480 62.300 0.047 0.000 0.856 105 V CB 0.383 32.239 31.823 0.055 0.000 1.087 105 V HN 0.576 nan 8.190 nan 0.000 0.467 106 R N 3.706 124.220 120.500 0.023 0.000 2.827 106 R HA 0.102 4.442 4.340 0.000 0.000 0.269 106 R C 0.614 176.922 176.300 0.014 0.000 1.048 106 R CA 0.003 56.112 56.100 0.015 0.000 1.173 106 R CB -0.107 30.202 30.300 0.014 0.000 1.070 106 R HN 0.751 nan 8.270 nan 0.000 0.498 107 K N -0.515 119.891 120.400 0.010 0.000 3.540 107 K HA -0.124 4.196 4.320 0.000 0.000 0.274 107 K C -1.631 174.973 176.600 0.007 0.000 0.890 107 K CA 0.819 57.111 56.287 0.009 0.000 0.701 107 K CB -1.434 31.072 32.500 0.010 0.000 1.523 107 K HN 0.622 nan 8.250 nan 0.000 0.450 108 P HA -0.153 nan 4.420 nan 0.000 0.236 108 P C -0.246 177.052 177.300 -0.003 0.000 1.172 108 P CA 1.031 64.133 63.100 0.002 0.000 0.759 108 P CB 0.071 31.771 31.700 0.001 0.000 0.843 109 E N -0.586 119.614 120.200 -0.000 0.000 2.382 109 E HA 0.099 4.449 4.350 0.000 0.000 0.190 109 E C 0.906 177.506 176.600 0.000 0.000 1.125 109 E CA 0.257 56.656 56.400 -0.001 0.000 0.929 109 E CB -0.309 29.393 29.700 0.003 0.000 1.053 109 E HN 0.261 nan 8.360 nan 0.000 0.475 110 L N -0.609 120.613 121.223 -0.001 0.000 3.406 110 L HA 0.115 4.455 4.340 0.000 0.000 0.309 110 L C 0.044 176.909 176.870 -0.008 0.000 1.159 110 L CA -0.019 54.821 54.840 0.001 0.000 1.122 110 L CB 0.870 42.934 42.059 0.009 0.000 1.633 110 L HN -0.042 nan 8.230 nan 0.000 0.607 111 D N 1.046 121.437 120.400 -0.015 0.000 2.402 111 D HA 0.309 4.949 4.640 0.000 0.000 0.235 111 D C 1.295 177.567 176.300 -0.046 0.000 1.226 111 D CA 0.724 54.708 54.000 -0.027 0.000 0.918 111 D CB 1.457 42.245 40.800 -0.021 0.000 1.043 111 D HN 0.198 nan 8.370 nan 0.000 0.506 112 A N 5.290 128.076 122.820 -0.057 0.000 1.879 112 A HA -0.344 3.976 4.320 0.000 0.000 0.222 112 A C 2.025 179.536 177.584 -0.121 0.000 1.368 112 A CA 2.483 54.461 52.037 -0.098 0.000 0.707 112 A CB -0.671 18.260 19.000 -0.117 0.000 0.846 112 A HN 0.590 nan 8.150 nan 0.000 0.468 113 K N -0.230 120.100 120.400 -0.117 0.000 2.163 113 K HA -0.184 4.136 4.320 0.000 0.000 0.210 113 K C 1.693 178.240 176.600 -0.089 0.000 1.048 113 K CA 2.281 58.501 56.287 -0.111 0.000 0.928 113 K CB -0.626 31.827 32.500 -0.079 0.000 0.716 113 K HN 0.565 nan 8.250 nan 0.000 0.459 114 L N -0.767 120.416 121.223 -0.067 0.000 2.127 114 L HA -0.058 4.282 4.340 0.000 0.000 0.203 114 L C 2.193 179.030 176.870 -0.054 0.000 1.080 114 L CA 0.584 55.394 54.840 -0.051 0.000 0.768 114 L CB -0.282 41.758 42.059 -0.031 0.000 0.924 114 L HN -0.027 nan 8.230 nan 0.000 0.444 115 V N 0.442 120.321 119.914 -0.058 0.000 2.380 115 V HA -0.319 3.801 4.120 0.000 0.000 0.251 115 V C 2.738 178.793 176.094 -0.066 0.000 1.063 115 V CA 1.889 64.158 62.300 -0.053 0.000 1.055 115 V CB -1.111 30.681 31.823 -0.053 0.000 0.657 115 V HN 0.477 nan 8.190 nan 0.000 0.455 116 A N -0.264 122.497 122.820 -0.098 0.000 1.872 116 A HA -0.209 4.111 4.320 0.000 0.000 0.214 116 A C 2.060 179.592 177.584 -0.086 0.000 1.187 116 A CA 1.675 53.644 52.037 -0.112 0.000 0.614 116 A CB -0.644 18.254 19.000 -0.170 0.000 0.826 116 A HN 0.483 nan 8.150 nan 0.000 0.442 117 D N 0.332 120.684 120.400 -0.080 0.000 2.149 117 D HA -0.182 4.458 4.640 0.000 0.000 0.194 117 D C 2.503 178.769 176.300 -0.056 0.000 1.001 117 D CA 1.996 55.954 54.000 -0.069 0.000 0.849 117 D CB -0.266 40.498 40.800 -0.060 0.000 0.939 117 D HN 0.586 nan 8.370 nan 0.000 0.449 118 S N 0.412 116.085 115.700 -0.045 0.000 2.345 118 S HA -0.162 4.308 4.470 0.000 0.000 0.220 118 S C 2.167 176.753 174.600 -0.024 0.000 1.031 118 S CA 0.627 58.809 58.200 -0.031 0.000 0.996 118 S CB -0.692 62.494 63.200 -0.023 0.000 0.882 118 S HN 0.164 nan 8.310 nan 0.000 0.445 119 I N 3.440 123.997 120.570 -0.022 0.000 2.185 119 I HA -0.227 3.943 4.170 0.000 0.000 0.246 119 I C 2.679 178.793 176.117 -0.005 0.000 1.088 119 I CA 2.208 63.506 61.300 -0.003 0.000 1.347 119 I CB -0.888 37.110 38.000 -0.003 0.000 1.041 119 I HN 0.718 nan 8.210 nan 0.000 0.415 120 T N -3.284 111.252 114.554 -0.030 0.000 2.770 120 T HA -0.078 4.272 4.350 0.000 0.000 0.263 120 T C 2.027 176.701 174.700 -0.042 0.000 1.039 120 T CA 1.351 63.426 62.100 -0.040 0.000 1.142 120 T CB -0.903 67.921 68.868 -0.073 0.000 0.868 120 T HN 0.290 nan 8.240 nan 0.000 0.435 121 S N 1.888 117.559 115.700 -0.048 0.000 2.382 121 S HA -0.138 4.332 4.470 0.000 0.000 0.228 121 S C 2.300 176.884 174.600 -0.026 0.000 1.027 121 S CA 1.209 59.382 58.200 -0.044 0.000 0.991 121 S CB -0.455 62.718 63.200 -0.044 0.000 0.823 121 S HN 0.597 nan 8.310 nan 0.000 0.469 122 Q N 0.558 120.350 119.800 -0.014 0.000 2.079 122 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 122 Q C 2.223 178.228 176.000 0.009 0.000 0.974 122 Q CA 0.979 56.781 55.803 -0.002 0.000 0.840 122 Q CB -0.360 28.382 28.738 0.007 0.000 0.898 122 Q HN 0.466 nan 8.270 nan 0.000 0.430 123 L N 0.730 121.964 121.223 0.017 0.000 2.017 123 L HA -0.211 4.129 4.340 0.000 0.000 0.208 123 L C 2.087 178.964 176.870 0.012 0.000 1.073 123 L CA 1.276 56.136 54.840 0.033 0.000 0.745 123 L CB -0.347 41.736 42.059 0.041 0.000 0.894 123 L HN 0.245 nan 8.230 nan 0.000 0.432 124 E N -0.234 119.962 120.200 -0.006 0.000 2.455 124 E HA -0.173 4.177 4.350 0.000 0.000 0.202 124 E C 1.428 178.016 176.600 -0.020 0.000 1.045 124 E CA 0.463 56.852 56.400 -0.018 0.000 0.872 124 E CB 0.086 29.767 29.700 -0.031 0.000 0.792 124 E HN 0.360 nan 8.360 nan 0.000 0.542 125 R N 0.586 121.078 120.500 -0.013 0.000 2.515 125 R HA 0.161 4.501 4.340 0.000 0.000 0.294 125 R C -0.482 175.814 176.300 -0.008 0.000 1.021 125 R CA -0.203 55.889 56.100 -0.013 0.000 1.081 125 R CB 0.400 30.693 30.300 -0.011 0.000 1.263 125 R HN -0.021 nan 8.270 nan 0.000 0.557 126 R N 0.372 120.869 120.500 -0.005 0.000 2.855 126 R HA -0.107 4.233 4.340 0.000 0.000 0.288 126 R C -0.866 175.445 176.300 0.019 0.000 0.942 126 R CA 0.770 56.872 56.100 0.004 0.000 0.705 126 R CB -1.811 28.484 30.300 -0.008 0.000 1.791 126 R HN 0.219 nan 8.270 nan 0.000 0.478 127 V N -0.908 119.030 119.914 0.040 0.000 2.733 127 V HA 0.576 4.696 4.120 0.000 0.000 0.306 127 V C 0.566 176.707 176.094 0.078 0.000 1.084 127 V CA -1.444 60.880 62.300 0.041 0.000 0.905 127 V CB 2.248 34.088 31.823 0.028 0.000 1.010 127 V HN 0.334 nan 8.190 nan 0.000 0.424 128 M N 5.996 125.620 119.600 0.040 0.000 2.513 128 M HA 0.241 4.721 4.480 0.000 0.000 0.341 128 M C 0.952 177.222 176.300 -0.050 0.000 1.689 128 M CA 0.122 55.431 55.300 0.015 0.000 1.202 128 M CB -0.430 32.111 32.600 -0.098 0.000 1.996 128 M HN 0.879 nan 8.290 nan 0.000 0.458 129 F N 1.497 121.458 119.950 0.018 0.000 2.048 129 F HA -0.320 4.207 4.527 0.000 0.000 0.296 129 F C 2.083 177.893 175.800 0.015 0.000 1.109 129 F CA 1.724 59.737 58.000 0.021 0.000 1.214 129 F CB -0.969 38.051 39.000 0.034 0.000 0.963 129 F HN 0.409 nan 8.300 nan 0.000 0.491 130 R N 0.020 119.758 120.500 -1.270 0.000 2.178 130 R HA -0.201 4.139 4.340 0.000 0.000 0.257 130 R C 2.399 178.501 176.300 -0.330 0.000 1.163 130 R CA 2.095 57.718 56.100 -0.795 0.000 0.981 130 R CB -0.279 29.475 30.300 -0.910 0.000 0.878 130 R HN 0.304 nan 8.270 nan 0.000 0.454 131 R N -1.253 119.093 120.500 -0.257 0.000 2.080 131 R HA 0.104 4.444 4.340 0.000 0.000 0.222 131 R C 2.057 178.323 176.300 -0.057 0.000 1.107 131 R CA 1.275 57.299 56.100 -0.127 0.000 0.980 131 R CB -0.422 29.817 30.300 -0.101 0.000 0.879 131 R HN 0.270 nan 8.270 nan 0.000 0.439 132 A N 1.100 123.903 122.820 -0.029 0.000 1.930 132 A HA -0.067 4.253 4.320 0.000 0.000 0.215 132 A C 2.186 179.792 177.584 0.037 0.000 1.176 132 A CA 0.939 52.984 52.037 0.014 0.000 0.632 132 A CB -0.344 18.679 19.000 0.039 0.000 0.819 132 A HN 0.229 nan 8.150 nan 0.000 0.445 133 M N -0.162 119.473 119.600 0.058 0.000 2.126 133 M HA -0.213 4.267 4.480 0.000 0.000 0.259 133 M C 2.249 178.611 176.300 0.103 0.000 1.073 133 M CA 2.572 57.934 55.300 0.104 0.000 1.103 133 M CB -0.369 32.325 32.600 0.158 0.000 1.284 133 M HN 0.396 nan 8.290 nan 0.000 0.420 134 K N -0.188 120.256 120.400 0.075 0.000 2.107 134 K HA -0.287 4.033 4.320 0.000 0.000 0.211 134 K C 2.027 178.687 176.600 0.100 0.000 1.049 134 K CA 2.259 58.616 56.287 0.117 0.000 0.927 134 K CB -0.217 32.291 32.500 0.014 0.000 0.714 134 K HN 0.341 nan 8.250 nan 0.000 0.452 135 R N -0.202 120.329 120.500 0.050 0.000 2.080 135 R HA -0.140 4.200 4.340 0.000 0.000 0.236 135 R C 2.327 178.650 176.300 0.038 0.000 1.137 135 R CA 1.644 57.766 56.100 0.035 0.000 0.943 135 R CB -0.473 29.838 30.300 0.017 0.000 0.846 135 R HN 0.373 nan 8.270 nan 0.000 0.431 136 A N 0.046 122.889 122.820 0.039 0.000 1.903 136 A HA -0.205 4.115 4.320 0.000 0.000 0.219 136 A C 2.293 179.893 177.584 0.027 0.000 1.191 136 A CA 2.056 54.109 52.037 0.028 0.000 0.638 136 A CB -0.849 18.167 19.000 0.027 0.000 0.823 136 A HN 0.215 nan 8.150 nan 0.000 0.451 137 V N -0.718 119.223 119.914 0.046 0.000 2.261 137 V HA -0.310 3.810 4.120 0.000 0.000 0.246 137 V C 2.720 178.822 176.094 0.013 0.000 1.047 137 V CA 2.426 64.738 62.300 0.020 0.000 1.015 137 V CB -0.855 30.981 31.823 0.022 0.000 0.642 137 V HN 0.614 nan 8.190 nan 0.000 0.446 138 Q N 0.361 120.182 119.800 0.036 0.000 2.077 138 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 138 Q C 2.042 178.051 176.000 0.015 0.000 0.989 138 Q CA 2.329 58.148 55.803 0.026 0.000 0.853 138 Q CB -0.536 28.223 28.738 0.035 0.000 0.907 138 Q HN 0.755 nan 8.270 nan 0.000 0.418 139 N N -0.975 117.734 118.700 0.015 0.000 2.043 139 N HA -0.191 4.550 4.740 0.000 0.000 0.193 139 N C 1.601 177.115 175.510 0.008 0.000 1.037 139 N CA 0.967 54.023 53.050 0.010 0.000 0.851 139 N CB -0.202 38.290 38.487 0.008 0.000 1.027 139 N HN 0.285 nan 8.380 nan 0.000 0.422 140 A N 0.905 123.730 122.820 0.008 0.000 1.897 140 A HA -0.100 4.220 4.320 0.000 0.000 0.215 140 A C 2.136 179.725 177.584 0.009 0.000 1.181 140 A CA 1.106 53.148 52.037 0.009 0.000 0.620 140 A CB -0.392 18.614 19.000 0.010 0.000 0.821 140 A HN 0.142 nan 8.150 nan 0.000 0.443 141 M N -0.180 119.420 119.600 -0.000 0.000 2.066 141 M HA -0.073 4.407 4.480 0.000 0.000 0.259 141 M C 2.166 178.465 176.300 -0.002 0.000 1.074 141 M CA 1.976 57.271 55.300 -0.008 0.000 1.114 141 M CB -0.726 31.859 32.600 -0.025 0.000 1.306 141 M HN 0.471 nan 8.290 nan 0.000 0.411 142 R N -0.391 120.110 120.500 0.001 0.000 2.170 142 R HA -0.114 4.226 4.340 0.000 0.000 0.242 142 R C 0.668 176.972 176.300 0.005 0.000 1.145 142 R CA 0.945 57.047 56.100 0.003 0.000 0.984 142 R CB -0.316 29.987 30.300 0.006 0.000 0.869 142 R HN 0.360 nan 8.270 nan 0.000 0.455 143 L N 1.156 122.383 121.223 0.008 0.000 3.084 143 L HA 0.232 4.572 4.340 0.000 0.000 0.238 143 L C 0.131 177.009 176.870 0.014 0.000 1.327 143 L CA 0.806 55.652 54.840 0.010 0.000 1.094 143 L CB -0.219 41.846 42.059 0.009 0.000 1.477 143 L HN 0.557 nan 8.230 nan 0.000 0.514 144 G N 1.082 109.891 108.800 0.015 0.000 2.513 144 G HA2 -0.011 3.949 3.960 0.000 0.000 0.227 144 G HA3 -0.011 3.949 3.960 0.000 0.000 0.227 144 G C 0.198 175.118 174.900 0.032 0.000 1.176 144 G CA -0.316 44.798 45.100 0.024 0.000 0.967 144 G HN 1.475 nan 8.290 nan 0.000 0.587 145 A N -0.958 121.893 122.820 0.053 0.000 1.726 145 A HA -0.025 4.295 4.320 0.000 0.000 0.224 145 A C 1.219 178.856 177.584 0.087 0.000 1.317 145 A CA 1.966 54.052 52.037 0.082 0.000 0.685 145 A CB -1.356 17.678 19.000 0.058 0.000 1.175 145 A HN 1.636 nan 8.150 nan 0.000 0.230 146 K N 0.389 120.876 120.400 0.145 0.000 2.442 146 K HA 0.024 4.344 4.320 0.000 0.000 0.200 146 K C 1.122 177.697 176.600 -0.042 0.000 1.045 146 K CA 1.178 57.496 56.287 0.052 0.000 0.937 146 K CB -0.057 32.488 32.500 0.075 0.000 0.757 146 K HN 1.555 nan 8.250 nan 0.000 0.474 147 G N 0.351 109.190 108.800 0.065 0.000 2.466 147 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 147 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 147 G C -1.963 172.982 174.900 0.075 0.000 1.460 147 G CA -0.725 44.385 45.100 0.015 0.000 0.791 147 G HN 0.070 nan 8.290 nan 0.000 0.505 148 I N -0.677 119.899 120.570 0.011 0.000 2.842 148 I HA 0.686 4.856 4.170 0.000 0.000 0.296 148 I C -1.927 174.164 176.117 -0.044 0.000 1.538 148 I CA -0.902 60.414 61.300 0.026 0.000 0.994 148 I CB 2.273 40.272 38.000 -0.002 0.000 1.372 148 I HN 0.620 nan 8.210 nan 0.000 0.478 149 K N 6.620 127.042 120.400 0.036 0.000 2.793 149 K HA 0.452 4.772 4.320 0.000 0.000 0.269 149 K C -1.969 174.716 176.600 0.141 0.000 1.124 149 K CA -0.483 55.770 56.287 -0.057 0.000 1.074 149 K CB 1.264 33.639 32.500 -0.207 0.000 1.322 149 K HN 0.396 nan 8.250 nan 0.000 0.532 150 V N 1.913 121.855 119.914 0.046 0.000 3.083 150 V HA 0.410 4.530 4.120 0.000 0.000 0.306 150 V C 0.022 176.212 176.094 0.159 0.000 1.077 150 V CA -0.290 62.065 62.300 0.091 0.000 1.073 150 V CB 1.443 33.312 31.823 0.076 0.000 1.081 150 V HN 0.792 nan 8.190 nan 0.000 0.474 151 E N 1.259 121.571 120.200 0.186 0.000 2.343 151 E HA 0.413 4.763 4.350 0.000 0.000 0.288 151 E C -1.918 174.798 176.600 0.193 0.000 0.907 151 E CA -0.463 56.119 56.400 0.305 0.000 0.792 151 E CB 2.190 32.232 29.700 0.571 0.000 1.275 151 E HN 0.417 nan 8.360 nan 0.000 0.402 152 V N 2.826 122.850 119.914 0.182 0.000 2.785 152 V HA 0.316 4.436 4.120 0.000 0.000 0.300 152 V C 0.886 177.024 176.094 0.073 0.000 1.062 152 V CA -0.033 62.319 62.300 0.087 0.000 1.029 152 V CB 1.298 33.135 31.823 0.024 0.000 1.024 152 V HN 0.791 nan 8.190 nan 0.000 0.477 153 S N 2.788 118.507 115.700 0.031 0.000 2.590 153 S HA 0.648 5.118 4.470 0.000 0.000 0.282 153 S C 0.637 175.233 174.600 -0.006 0.000 1.136 153 S CA -0.023 58.197 58.200 0.033 0.000 1.030 153 S CB 0.841 64.062 63.200 0.034 0.000 1.195 153 S HN 1.203 nan 8.310 nan 0.000 0.506 154 G N -0.843 107.959 108.800 0.003 0.000 2.750 154 G HA2 0.284 4.244 3.960 0.000 0.000 0.250 154 G HA3 0.284 4.244 3.960 0.000 0.000 0.250 154 G C 0.326 175.210 174.900 -0.027 0.000 1.230 154 G CA -0.224 44.867 45.100 -0.015 0.000 0.883 154 G HN 0.803 nan 8.290 nan 0.000 0.573 155 R N -2.177 118.302 120.500 -0.035 0.000 4.016 155 R HA -0.146 4.194 4.340 0.000 0.000 0.385 155 R C 0.734 177.003 176.300 -0.051 0.000 1.158 155 R CA 0.485 56.567 56.100 -0.031 0.000 1.117 155 R CB -1.721 28.590 30.300 0.018 0.000 1.635 155 R HN 0.494 nan 8.270 nan 0.000 0.560 156 L N 1.096 122.248 121.223 -0.119 0.000 2.578 156 L HA 0.122 4.462 4.340 0.000 0.000 0.279 156 L C 1.495 178.231 176.870 -0.224 0.000 1.227 156 L CA 2.468 57.149 54.840 -0.264 0.000 0.900 156 L CB -0.103 41.712 42.059 -0.407 0.000 1.144 156 L HN 0.642 nan 8.230 nan 0.000 0.496 157 G N 3.306 111.996 108.800 -0.183 0.000 2.184 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 157 G C 1.080 176.026 174.900 0.077 0.000 0.975 157 G CA 0.541 45.647 45.100 0.010 0.000 0.642 157 G HN 1.948 nan 8.290 nan 0.000 0.536 158 G N -0.690 108.160 108.800 0.083 0.000 2.186 158 G HA2 0.098 4.059 3.960 0.000 0.000 0.266 158 G HA3 0.098 4.059 3.960 0.000 0.000 0.266 158 G C 1.092 175.924 174.900 -0.114 0.000 0.982 158 G CA 1.400 46.581 45.100 0.136 0.000 0.670 158 G HN 2.362 nan 8.290 nan 0.000 0.533 159 A N -0.517 122.262 122.820 -0.069 0.000 2.346 159 A HA 0.604 4.924 4.320 0.000 0.000 0.255 159 A C 1.284 178.785 177.584 -0.139 0.000 1.113 159 A CA 1.105 53.089 52.037 -0.089 0.000 0.798 159 A CB 0.249 19.221 19.000 -0.046 0.000 1.073 159 A HN 0.477 nan 8.150 nan 0.000 0.502 160 E N -0.540 119.591 120.200 -0.115 0.000 2.006 160 E HA -0.102 4.248 4.350 0.000 0.000 0.192 160 E C -0.297 176.253 176.600 -0.084 0.000 0.993 160 E CA 0.905 57.237 56.400 -0.113 0.000 0.808 160 E CB -0.257 29.392 29.700 -0.084 0.000 0.764 160 E HN 0.602 nan 8.360 nan 0.000 0.449 161 I N 1.932 122.466 120.570 -0.060 0.000 2.421 161 I HA 0.033 4.203 4.170 0.000 0.000 0.291 161 I C 0.396 176.483 176.117 -0.049 0.000 1.089 161 I CA -0.054 61.218 61.300 -0.047 0.000 1.354 161 I CB 0.562 38.541 38.000 -0.035 0.000 1.413 161 I HN 0.004 nan 8.210 nan 0.000 0.513 162 A N 7.810 130.602 122.820 -0.046 0.000 2.455 162 A HA 0.674 4.994 4.320 0.000 0.000 0.244 162 A C 0.466 178.025 177.584 -0.041 0.000 1.099 162 A CA -0.035 51.976 52.037 -0.044 0.000 0.786 162 A CB 0.257 19.238 19.000 -0.031 0.000 1.051 162 A HN 0.852 nan 8.150 nan 0.000 0.508 163 R N -1.199 119.273 120.500 -0.046 0.000 2.728 163 R HA 0.532 4.872 4.340 0.000 0.000 0.259 163 R C -1.109 175.167 176.300 -0.041 0.000 1.057 163 R CA -0.272 55.803 56.100 -0.042 0.000 0.908 163 R CB 0.451 30.722 30.300 -0.048 0.000 1.259 163 R HN 0.700 nan 8.270 nan 0.000 0.472 164 T N -1.006 113.544 114.554 -0.007 0.000 2.929 164 T HA 0.491 4.841 4.350 0.000 0.000 0.284 164 T C -0.060 174.685 174.700 0.076 0.000 1.014 164 T CA -0.937 61.187 62.100 0.039 0.000 1.051 164 T CB 2.039 70.956 68.868 0.081 0.000 1.028 164 T HN 0.485 nan 8.240 nan 0.000 0.485 165 E N 0.224 120.511 120.200 0.144 0.000 3.552 165 E HA 0.483 4.833 4.350 0.000 0.000 0.264 165 E C -0.285 176.604 176.600 0.481 0.000 1.170 165 E CA -0.694 55.853 56.400 0.245 0.000 1.313 165 E CB 1.110 30.951 29.700 0.235 0.000 1.522 165 E HN 0.865 nan 8.360 nan 0.000 0.653 166 W N -1.565 119.849 121.300 0.190 0.000 4.374 166 W HA 0.072 4.732 4.660 0.000 0.000 0.338 166 W C -1.017 175.688 176.519 0.310 0.000 3.433 166 W CA -0.181 57.293 57.345 0.215 0.000 1.205 166 W CB 0.315 29.872 29.460 0.162 0.000 2.042 166 W HN 0.285 nan 8.180 nan 0.000 0.394 167 Y N 2.932 123.240 120.300 0.013 0.000 2.696 167 Y HA -0.131 4.419 4.550 0.000 0.000 0.037 167 Y C -0.499 175.200 175.900 -0.334 0.000 1.904 167 Y CA 0.851 58.890 58.100 -0.102 0.000 1.277 167 Y CB -0.726 37.750 38.460 0.026 0.000 1.935 167 Y HN 0.270 nan 8.280 nan 0.000 0.281 168 R N 4.970 125.162 120.500 -0.513 0.000 2.358 168 R HA 0.421 4.761 4.340 0.000 0.000 0.309 168 R C -0.768 175.272 176.300 -0.433 0.000 1.026 168 R CA -0.650 55.144 56.100 -0.509 0.000 0.909 168 R CB 0.887 30.873 30.300 -0.523 0.000 1.153 168 R HN 0.462 nan 8.270 nan 0.000 0.515 169 E N 2.447 122.375 120.200 -0.453 0.000 2.313 169 E HA 0.307 4.657 4.350 0.000 0.000 0.272 169 E C 0.626 177.103 176.600 -0.205 0.000 1.038 169 E CA 0.830 57.020 56.400 -0.350 0.000 0.863 169 E CB 1.685 31.176 29.700 -0.349 0.000 1.060 169 E HN 0.897 nan 8.360 nan 0.000 0.402 170 G N 3.180 111.884 108.800 -0.160 0.000 2.552 170 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 170 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 170 G C -0.442 174.367 174.900 -0.151 0.000 1.234 170 G CA 0.471 45.490 45.100 -0.135 0.000 0.944 170 G HN 0.655 nan 8.290 nan 0.000 0.568 171 R N -1.535 118.854 120.500 -0.186 0.000 2.480 171 R HA 0.677 5.017 4.340 0.000 0.000 0.306 171 R C -1.041 175.135 176.300 -0.206 0.000 0.958 171 R CA -0.908 55.063 56.100 -0.215 0.000 0.861 171 R CB 2.132 32.266 30.300 -0.277 0.000 1.171 171 R HN 0.763 nan 8.270 nan 0.000 0.445 172 V N 3.528 123.379 119.914 -0.105 0.000 2.313 172 V HA 0.300 4.420 4.120 0.000 0.000 0.262 172 V C -2.111 173.996 176.094 0.022 0.000 1.011 172 V CA -1.335 60.986 62.300 0.035 0.000 0.858 172 V CB 0.996 32.820 31.823 0.003 0.000 1.104 172 V HN 0.848 nan 8.190 nan 0.000 0.456 173 P HA 0.228 nan 4.420 nan 0.000 0.268 173 P C 0.366 177.741 177.300 0.125 0.000 1.541 173 P CA -0.234 62.905 63.100 0.065 0.000 1.093 173 P CB 1.443 33.190 31.700 0.078 0.000 1.551 174 L N 2.238 123.483 121.223 0.038 0.000 2.675 174 L HA -0.037 4.303 4.340 0.000 0.000 0.238 174 L C 1.969 178.942 176.870 0.172 0.000 1.155 174 L CA 1.237 56.117 54.840 0.067 0.000 0.881 174 L CB -1.325 40.709 42.059 -0.042 0.000 1.008 174 L HN 0.383 nan 8.230 nan 0.000 0.443 175 H N -1.258 117.816 119.070 0.007 0.000 2.344 175 H HA 0.165 4.722 4.556 0.000 0.000 0.307 175 H C 0.607 175.945 175.328 0.017 0.000 1.057 175 H CA 0.350 56.400 56.048 0.005 0.000 1.373 175 H CB -0.151 29.612 29.762 0.002 0.000 1.421 175 H HN 0.059 nan 8.280 nan 0.000 0.532 176 T N 3.254 117.911 114.554 0.173 0.000 2.758 176 T HA 0.008 4.358 4.350 0.000 0.000 0.281 176 T C 1.736 176.473 174.700 0.063 0.000 0.963 176 T CA 0.005 62.169 62.100 0.107 0.000 1.201 176 T CB 0.093 69.044 68.868 0.139 0.000 0.906 176 T HN 0.164 nan 8.240 nan 0.000 0.528 177 L N 2.817 124.052 121.223 0.021 0.000 1.970 177 L HA -0.035 4.305 4.340 0.000 0.000 0.212 177 L C 2.337 179.195 176.870 -0.020 0.000 1.071 177 L CA 1.211 56.044 54.840 -0.011 0.000 0.751 177 L CB -0.387 41.658 42.059 -0.024 0.000 0.889 177 L HN 0.503 nan 8.230 nan 0.000 0.432 178 R N 0.768 121.266 120.500 -0.005 0.000 4.886 178 R HA 0.088 4.428 4.340 0.000 0.000 0.181 178 R C 0.427 176.731 176.300 0.008 0.000 1.989 178 R CA 0.548 56.643 56.100 -0.008 0.000 1.623 178 R CB -0.070 30.235 30.300 0.008 0.000 1.383 178 R HN 0.386 nan 8.270 nan 0.000 0.847 179 A N 0.942 123.736 122.820 -0.043 0.000 2.141 179 A HA 0.061 4.381 4.320 0.000 0.000 0.196 179 A C -0.197 177.061 177.584 -0.544 0.000 1.502 179 A CA 0.391 52.368 52.037 -0.100 0.000 1.075 179 A CB 0.307 19.393 19.000 0.144 0.000 1.217 179 A HN 0.729 nan 8.150 nan 0.000 0.477 180 D N -0.083 120.108 120.400 -0.347 0.000 7.535 180 D HA -0.161 4.479 4.640 0.000 0.000 0.259 180 D C -0.974 175.048 176.300 -0.463 0.000 2.071 180 D CA 1.034 54.820 54.000 -0.358 0.000 1.897 180 D CB -0.827 39.773 40.800 -0.332 0.000 0.821 180 D HN 0.402 nan 8.370 nan 0.000 0.521 181 I N 2.539 122.988 120.570 -0.201 0.000 2.607 181 I HA 0.154 4.324 4.170 0.000 0.000 0.290 181 I C -0.464 175.672 176.117 0.033 0.000 1.129 181 I CA -0.884 60.377 61.300 -0.065 0.000 1.042 181 I CB 1.913 39.962 38.000 0.082 0.000 1.242 181 I HN 0.222 nan 8.210 nan 0.000 0.421 182 D N 5.366 125.796 120.400 0.050 0.000 2.411 182 D HA 0.196 4.836 4.640 0.000 0.000 0.225 182 D C -1.270 175.081 176.300 0.085 0.000 1.156 182 D CA 0.291 54.318 54.000 0.044 0.000 0.874 182 D CB 0.339 41.139 40.800 0.001 0.000 1.034 182 D HN 0.287 nan 8.370 nan 0.000 0.502 183 Y N 3.434 123.712 120.300 -0.038 0.000 2.468 183 Y HA 0.568 5.118 4.550 0.000 0.000 0.342 183 Y C -0.709 175.116 175.900 -0.124 0.000 1.021 183 Y CA -0.774 57.244 58.100 -0.137 0.000 1.079 183 Y CB 1.399 39.827 38.460 -0.055 0.000 1.226 183 Y HN 0.387 nan 8.280 nan 0.000 0.460 184 N N 1.090 119.138 118.700 -1.085 0.000 3.545 184 N HA 0.393 5.133 4.740 0.000 0.000 0.227 184 N C -2.039 172.939 175.510 -0.886 0.000 1.380 184 N CA -0.122 52.459 53.050 -0.781 0.000 0.892 184 N CB 1.616 39.901 38.487 -0.337 0.000 1.441 184 N HN 0.771 nan 8.380 nan 0.000 0.497 185 T N -1.206 113.027 114.554 -0.534 0.000 2.900 185 T HA 0.812 5.162 4.350 0.000 0.000 0.295 185 T C -1.101 173.471 174.700 -0.212 0.000 1.044 185 T CA -0.566 61.304 62.100 -0.383 0.000 0.995 185 T CB 1.497 70.189 68.868 -0.292 0.000 1.072 185 T HN 0.327 nan 8.240 nan 0.000 0.473 186 S N 0.982 116.582 115.700 -0.167 0.000 2.571 186 S HA 0.456 4.926 4.470 0.000 0.000 0.284 186 S C -0.883 173.667 174.600 -0.082 0.000 1.128 186 S CA -0.709 57.423 58.200 -0.114 0.000 0.970 186 S CB 1.488 64.619 63.200 -0.115 0.000 1.039 186 S HN 0.807 nan 8.310 nan 0.000 0.485 187 E N 1.482 121.641 120.200 -0.069 0.000 2.313 187 E HA 0.609 4.959 4.350 0.000 0.000 0.272 187 E C -0.608 175.931 176.600 -0.103 0.000 1.038 187 E CA -0.488 55.889 56.400 -0.038 0.000 0.863 187 E CB 1.234 30.956 29.700 0.035 0.000 1.060 187 E HN 0.553 nan 8.360 nan 0.000 0.402 188 A N 3.198 126.004 122.820 -0.024 0.000 2.646 188 A HA 0.230 4.550 4.320 0.000 0.000 0.312 188 A C -1.175 176.459 177.584 0.083 0.000 1.245 188 A CA -0.577 51.438 52.037 -0.038 0.000 0.755 188 A CB -0.117 18.878 19.000 -0.009 0.000 1.132 188 A HN 0.736 nan 8.150 nan 0.000 0.458 189 H N 1.818 120.888 119.070 -0.001 0.000 3.362 189 H HA 0.114 4.670 4.556 0.000 0.000 0.248 189 H C 0.970 176.295 175.328 -0.005 0.000 1.276 189 H CA 0.269 56.319 56.048 0.003 0.000 1.520 189 H CB 0.375 30.136 29.762 -0.001 0.000 1.624 189 H HN 0.561 nan 8.280 nan 0.000 0.502 190 T N 1.076 115.700 114.554 0.117 0.000 2.698 190 T HA -0.048 4.302 4.350 0.000 0.000 0.295 190 T C 1.741 176.424 174.700 -0.028 0.000 1.007 190 T CA -0.340 61.779 62.100 0.033 0.000 0.980 190 T CB 0.796 69.700 68.868 0.061 0.000 1.036 190 T HN 0.627 nan 8.240 nan 0.000 0.526 191 T N 1.225 115.656 114.554 -0.205 0.000 2.897 191 T HA -0.091 4.259 4.350 0.000 0.000 0.271 191 T C -0.023 174.569 174.700 -0.180 0.000 1.084 191 T CA 1.395 63.325 62.100 -0.283 0.000 1.123 191 T CB -0.406 68.162 68.868 -0.500 0.000 0.865 191 T HN 0.726 nan 8.240 nan 0.000 0.496 192 Y N -0.887 119.422 120.300 0.016 0.000 2.580 192 Y HA 0.658 5.208 4.550 0.000 0.000 0.305 192 Y C 0.071 175.973 175.900 0.004 0.000 1.069 192 Y CA -2.198 55.907 58.100 0.007 0.000 1.193 192 Y CB -0.139 38.324 38.460 0.005 0.000 1.126 192 Y HN 0.180 nan 8.280 nan 0.000 0.610 193 G N -0.493 108.433 108.800 0.210 0.000 2.339 193 G HA2 0.338 4.298 3.960 0.000 0.000 0.381 193 G HA3 0.338 4.298 3.960 0.000 0.000 0.381 193 G C -2.164 172.801 174.900 0.108 0.000 1.400 193 G CA -0.601 44.577 45.100 0.130 0.000 1.002 193 G HN 0.386 nan 8.290 nan 0.000 0.633 194 V N 0.499 120.459 119.914 0.076 0.000 2.427 194 V HA 0.695 4.815 4.120 0.000 0.000 0.286 194 V C 0.303 176.445 176.094 0.080 0.000 1.034 194 V CA -0.499 61.859 62.300 0.097 0.000 0.893 194 V CB 1.371 33.238 31.823 0.073 0.000 0.982 194 V HN 0.643 nan 8.190 nan 0.000 0.452 195 I N 4.031 124.652 120.570 0.084 0.000 2.448 195 I HA 0.570 4.740 4.170 0.000 0.000 0.281 195 I C 0.734 176.870 176.117 0.031 0.000 1.027 195 I CA -0.178 61.149 61.300 0.045 0.000 1.111 195 I CB 1.619 39.639 38.000 0.034 0.000 1.236 195 I HN 0.713 nan 8.210 nan 0.000 0.452 196 G N 4.904 113.718 108.800 0.023 0.000 2.522 196 G HA2 0.795 4.755 3.960 0.000 0.000 0.304 196 G HA3 0.795 4.755 3.960 0.000 0.000 0.304 196 G C -0.450 174.442 174.900 -0.014 0.000 1.210 196 G CA -0.430 44.671 45.100 0.001 0.000 0.960 196 G HN 0.406 nan 8.290 nan 0.000 0.497 197 V N -1.685 118.195 119.914 -0.058 0.000 3.202 197 V HA 0.748 4.868 4.120 0.000 0.000 0.306 197 V C -0.890 175.083 176.094 -0.203 0.000 1.283 197 V CA -1.326 60.926 62.300 -0.080 0.000 1.065 197 V CB 2.096 33.874 31.823 -0.074 0.000 1.079 197 V HN 0.748 nan 8.190 nan 0.000 0.448 198 K N 0.679 120.910 120.400 -0.282 0.000 2.588 198 K HA 0.638 4.958 4.320 0.000 0.000 0.250 198 K C -1.514 174.675 176.600 -0.685 0.000 0.972 198 K CA -0.584 55.309 56.287 -0.658 0.000 0.821 198 K CB 2.470 34.465 32.500 -0.842 0.000 1.249 198 K HN 0.702 nan 8.250 nan 0.000 0.442 199 V N -0.156 119.340 119.914 -0.696 0.000 2.370 199 V HA 0.495 4.616 4.120 0.000 0.000 0.279 199 V C -0.620 175.255 176.094 -0.366 0.000 1.029 199 V CA -0.709 61.354 62.300 -0.393 0.000 0.870 199 V CB 0.508 32.184 31.823 -0.246 0.000 0.984 199 V HN 0.709 nan 8.190 nan 0.000 0.451 200 W N 5.863 127.182 121.300 0.032 0.000 2.394 200 W HA 0.618 5.278 4.660 0.000 0.000 0.312 200 W C -0.852 175.688 176.519 0.035 0.000 0.981 200 W CA -0.990 56.401 57.345 0.076 0.000 1.519 200 W CB 1.485 30.978 29.460 0.055 0.000 1.304 200 W HN 0.555 nan 8.180 nan 0.000 0.412 201 I N 2.767 123.461 120.570 0.206 0.000 2.339 201 I HA 0.251 4.422 4.170 0.000 0.000 0.290 201 I C -0.358 175.861 176.117 0.170 0.000 0.994 201 I CA -0.787 60.603 61.300 0.150 0.000 1.191 201 I CB 1.166 39.210 38.000 0.072 0.000 1.343 201 I HN 0.082 nan 8.210 nan 0.000 0.458 202 F N 7.505 127.484 119.950 0.049 0.000 2.368 202 F HA 0.335 4.862 4.527 0.000 0.000 0.362 202 F C 0.981 176.792 175.800 0.018 0.000 1.137 202 F CA -0.098 57.923 58.000 0.035 0.000 1.161 202 F CB 0.369 39.378 39.000 0.016 0.000 1.265 202 F HN 0.494 nan 8.300 nan 0.000 0.530 203 K N 3.730 124.124 120.400 -0.010 0.000 2.035 203 K HA 0.267 4.587 4.320 0.000 0.000 0.213 203 K C 0.789 177.452 176.600 0.104 0.000 1.027 203 K CA 0.544 56.861 56.287 0.051 0.000 0.950 203 K CB -0.307 32.174 32.500 -0.031 0.000 0.790 203 K HN 0.624 nan 8.250 nan 0.000 0.448 204 G N 0.566 109.322 108.800 -0.073 0.000 2.452 204 G HA2 0.108 4.068 3.960 0.000 0.000 0.324 204 G HA3 0.108 4.068 3.960 0.000 0.000 0.324 204 G C -0.033 174.838 174.900 -0.050 0.000 1.214 204 G CA -0.441 44.677 45.100 0.030 0.000 0.947 204 G HN 0.078 nan 8.290 nan 0.000 0.478 205 E N 0.595 120.932 120.200 0.227 0.000 1.995 205 E HA -0.166 4.184 4.350 0.000 0.000 0.207 205 E C 1.551 178.184 176.600 0.054 0.000 1.016 205 E CA 0.894 57.446 56.400 0.255 0.000 0.865 205 E CB -0.076 29.769 29.700 0.241 0.000 0.797 205 E HN 0.379 nan 8.360 nan 0.000 0.491 206 I N 0.000 120.598 120.570 0.047 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.307 61.300 0.011 0.000 1.566 206 I CB 0.000 38.011 38.000 0.018 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494