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 1e3w_1_B DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TXXXXXXXXF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.582 174.600 -0.030 0.000 1.055 7 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 7 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 8 V N 2.135 122.028 119.914 -0.035 0.000 3.542 8 V HA 0.488 4.608 4.120 -0.000 0.000 0.296 8 V C 0.720 176.789 176.094 -0.042 0.000 1.364 8 V CA -0.032 62.244 62.300 -0.040 0.000 1.118 8 V CB -0.567 31.228 31.823 -0.047 0.000 0.972 8 V HN 0.710 nan 8.190 nan 0.000 0.430 9 K N 1.435 121.814 120.400 -0.035 0.000 2.484 9 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 9 K C 1.397 177.973 176.600 -0.040 0.000 1.013 9 K CA 1.250 57.516 56.287 -0.036 0.000 1.029 9 K CB 0.025 32.511 32.500 -0.025 0.000 0.902 9 K HN 0.740 nan 8.250 nan 0.000 0.481 10 G N 3.202 111.970 108.800 -0.054 0.000 2.225 10 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 10 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 10 G C 0.160 175.019 174.900 -0.068 0.000 0.988 10 G CA 0.174 45.241 45.100 -0.055 0.000 0.625 10 G HN 0.517 nan 8.290 nan 0.000 0.527 11 L N 0.812 121.993 121.223 -0.069 0.000 2.452 11 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 11 L C 0.688 177.494 176.870 -0.107 0.000 1.188 11 L CA -0.629 54.171 54.840 -0.067 0.000 0.821 11 L CB 1.247 43.273 42.059 -0.054 0.000 1.102 11 L HN -0.028 nan 8.230 nan 0.000 0.470 12 V N 1.856 121.720 119.914 -0.083 0.000 2.370 12 V HA 0.551 4.671 4.120 -0.000 0.000 0.283 12 V C 0.220 176.279 176.094 -0.057 0.000 1.023 12 V CA -0.531 61.703 62.300 -0.110 0.000 0.857 12 V CB 1.322 33.127 31.823 -0.030 0.000 0.985 12 V HN 0.838 nan 8.190 nan 0.000 0.443 13 A N 4.961 127.740 122.820 -0.069 0.000 2.318 13 A HA 0.814 5.134 4.320 -0.000 0.000 0.324 13 A C -0.671 176.916 177.584 0.006 0.000 1.170 13 A CA -0.527 51.494 52.037 -0.027 0.000 0.810 13 A CB 1.421 20.401 19.000 -0.032 0.000 1.198 13 A HN 0.623 nan 8.150 nan 0.000 0.484 14 V N 4.033 123.957 119.914 0.017 0.000 2.370 14 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 14 V C -0.305 175.805 176.094 0.027 0.000 1.029 14 V CA -0.026 62.293 62.300 0.031 0.000 0.870 14 V CB 0.988 32.824 31.823 0.021 0.000 0.984 14 V HN 0.707 nan 8.190 nan 0.000 0.451 15 I N 4.894 125.488 120.570 0.040 0.000 2.390 15 I HA 0.297 4.467 4.170 -0.000 0.000 0.283 15 I C 0.661 176.805 176.117 0.046 0.000 1.016 15 I CA -0.318 61.009 61.300 0.044 0.000 1.151 15 I CB 1.937 39.968 38.000 0.053 0.000 1.293 15 I HN 0.693 nan 8.210 nan 0.000 0.458 16 T N 1.785 116.359 114.554 0.033 0.000 2.899 16 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 16 T C 1.205 175.924 174.700 0.030 0.000 1.033 16 T CA 0.330 62.447 62.100 0.030 0.000 1.084 16 T CB 1.477 70.353 68.868 0.014 0.000 0.979 16 T HN 1.039 nan 8.240 nan 0.000 0.532 17 G N 1.387 110.210 108.800 0.038 0.000 2.168 17 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 17 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 17 G C 1.026 175.946 174.900 0.034 0.000 0.997 17 G CA 0.320 45.437 45.100 0.027 0.000 0.708 17 G HN 1.479 nan 8.290 nan 0.000 0.520 18 G N -0.049 108.790 108.800 0.065 0.000 2.559 18 G HA2 0.274 4.234 3.960 -0.000 0.000 0.216 18 G HA3 0.274 4.234 3.960 -0.000 0.000 0.216 18 G C 1.702 176.636 174.900 0.056 0.000 1.126 18 G CA 1.784 46.924 45.100 0.068 0.000 0.778 18 G HN 1.536 nan 8.290 nan 0.000 0.543 19 A N -0.774 122.078 122.820 0.054 0.000 2.167 19 A HA 0.477 4.797 4.320 -0.000 0.000 0.214 19 A C 1.268 178.844 177.584 -0.013 0.000 1.151 19 A CA 1.202 53.240 52.037 0.002 0.000 0.735 19 A CB 0.002 18.988 19.000 -0.024 0.000 0.802 19 A HN 0.432 nan 8.150 nan 0.000 0.467 20 S N -4.019 111.678 115.700 -0.005 0.000 2.596 20 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 20 S C 0.542 175.129 174.600 -0.023 0.000 1.155 20 S CA 0.461 58.652 58.200 -0.014 0.000 0.827 20 S CB 0.728 63.919 63.200 -0.015 0.000 1.130 20 S HN 1.956 nan 8.310 nan 0.000 0.467 21 G N 2.228 111.014 108.800 -0.022 0.000 2.611 21 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.301 21 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.301 21 G C 0.851 175.709 174.900 -0.070 0.000 1.233 21 G CA 0.602 45.678 45.100 -0.039 0.000 0.993 21 G HN 1.064 nan 8.290 nan 0.000 0.553 22 L N 1.416 122.532 121.223 -0.178 0.000 2.141 22 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 22 L C 3.240 180.018 176.870 -0.152 0.000 1.094 22 L CA 1.751 56.401 54.840 -0.316 0.000 0.763 22 L CB -1.010 40.516 42.059 -0.889 0.000 0.908 22 L HN 0.701 nan 8.230 nan 0.000 0.437 23 G N 0.306 109.045 108.800 -0.103 0.000 2.394 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 23 G C 1.572 176.488 174.900 0.027 0.000 1.165 23 G CA 0.471 45.568 45.100 -0.004 0.000 0.784 23 G HN 0.195 nan 8.290 nan 0.000 0.535 24 L N 1.131 122.361 121.223 0.012 0.000 2.017 24 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 24 L C 2.824 179.717 176.870 0.038 0.000 1.073 24 L CA 2.544 57.399 54.840 0.024 0.000 0.745 24 L CB -0.806 41.259 42.059 0.010 0.000 0.894 24 L HN 0.221 nan 8.230 nan 0.000 0.432 25 S N -1.722 114.003 115.700 0.043 0.000 2.399 25 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 25 S C 1.877 176.530 174.600 0.088 0.000 1.022 25 S CA 1.696 59.937 58.200 0.068 0.000 0.983 25 S CB -0.450 62.802 63.200 0.086 0.000 0.803 25 S HN 0.688 nan 8.310 nan 0.000 0.480 26 T N 2.006 116.628 114.554 0.114 0.000 2.708 26 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 26 T C 2.071 176.807 174.700 0.060 0.000 1.037 26 T CA 1.391 63.557 62.100 0.110 0.000 1.146 26 T CB -0.719 68.245 68.868 0.160 0.000 0.865 26 T HN 0.534 nan 8.240 nan 0.000 0.435 27 A N 1.715 124.567 122.820 0.053 0.000 1.902 27 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 27 A C 2.267 179.867 177.584 0.027 0.000 1.181 27 A CA 1.603 53.660 52.037 0.035 0.000 0.623 27 A CB -0.455 18.570 19.000 0.042 0.000 0.818 27 A HN 0.457 nan 8.150 nan 0.000 0.443 28 K N -0.866 119.554 120.400 0.034 0.000 2.063 28 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 28 K C 2.397 179.013 176.600 0.026 0.000 1.048 28 K CA 1.640 57.944 56.287 0.028 0.000 0.928 28 K CB -0.180 32.339 32.500 0.033 0.000 0.713 28 K HN 0.481 nan 8.250 nan 0.000 0.442 29 R N 1.124 121.645 120.500 0.035 0.000 2.075 29 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 29 R C 2.226 178.534 176.300 0.013 0.000 1.126 29 R CA 1.044 57.164 56.100 0.032 0.000 0.963 29 R CB -0.124 30.206 30.300 0.049 0.000 0.858 29 R HN 0.114 nan 8.270 nan 0.000 0.435 30 L N -0.049 121.176 121.223 0.002 0.000 2.027 30 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 30 L C 2.422 179.276 176.870 -0.027 0.000 1.074 30 L CA 0.858 55.687 54.840 -0.019 0.000 0.745 30 L CB -0.400 41.643 42.059 -0.027 0.000 0.898 30 L HN 0.072 nan 8.230 nan 0.000 0.433 31 V N 0.399 120.299 119.914 -0.024 0.000 2.407 31 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 31 V C 2.523 178.606 176.094 -0.018 0.000 1.055 31 V CA 1.907 64.188 62.300 -0.032 0.000 1.049 31 V CB -1.077 30.735 31.823 -0.017 0.000 0.662 31 V HN 0.581 nan 8.190 nan 0.000 0.455 32 G N -1.415 107.383 108.800 -0.004 0.000 2.509 32 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 32 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 32 G C 1.313 176.212 174.900 -0.003 0.000 1.124 32 G CA 0.183 45.284 45.100 0.001 0.000 0.776 32 G HN 0.556 nan 8.290 nan 0.000 0.547 33 Q N -0.680 119.114 119.800 -0.009 0.000 2.280 33 Q HA 0.309 4.649 4.340 -0.000 0.000 0.201 33 Q C 1.509 177.495 176.000 -0.023 0.000 0.890 33 Q CA 0.237 56.033 55.803 -0.013 0.000 0.947 33 Q CB 0.628 29.357 28.738 -0.014 0.000 1.081 33 Q HN 0.446 nan 8.270 nan 0.000 0.502 34 G N 0.316 109.098 108.800 -0.030 0.000 2.176 34 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 34 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 34 G C 0.248 175.110 174.900 -0.064 0.000 0.986 34 G CA -0.030 45.046 45.100 -0.039 0.000 0.643 34 G HN 0.489 nan 8.290 nan 0.000 0.522 35 A N -0.480 122.295 122.820 -0.076 0.000 2.259 35 A HA 0.859 5.178 4.320 -0.000 0.000 0.278 35 A C 0.571 178.048 177.584 -0.178 0.000 1.107 35 A CA 0.867 52.836 52.037 -0.114 0.000 0.828 35 A CB 0.686 19.630 19.000 -0.093 0.000 1.111 35 A HN 0.727 nan 8.150 nan 0.000 0.498 36 T N 0.103 114.485 114.554 -0.288 0.000 2.918 36 T HA 0.691 5.041 4.350 -0.000 0.000 0.286 36 T C -0.330 174.146 174.700 -0.372 0.000 1.026 36 T CA 0.323 62.114 62.100 -0.514 0.000 1.031 36 T CB 1.600 69.778 68.868 -1.149 0.000 1.046 36 T HN 1.302 nan 8.240 nan 0.000 0.479 37 A N 1.619 124.281 122.820 -0.264 0.000 2.486 37 A HA 0.754 5.074 4.320 -0.000 0.000 0.300 37 A C -1.235 176.409 177.584 0.100 0.000 1.048 37 A CA -0.634 51.368 52.037 -0.058 0.000 0.696 37 A CB 1.513 20.506 19.000 -0.013 0.000 1.278 37 A HN 0.635 nan 8.150 nan 0.000 0.405 38 V N 3.236 123.227 119.914 0.128 0.000 2.378 38 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 38 V C -0.303 175.866 176.094 0.125 0.000 1.016 38 V CA -0.293 62.111 62.300 0.173 0.000 0.840 38 V CB 1.218 33.138 31.823 0.160 0.000 0.994 38 V HN 0.730 nan 8.190 nan 0.000 0.431 39 L N 6.135 127.459 121.223 0.169 0.000 2.325 39 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 39 L C -0.170 176.811 176.870 0.184 0.000 1.089 39 L CA -0.018 54.938 54.840 0.194 0.000 0.836 39 L CB 0.649 42.866 42.059 0.262 0.000 1.184 39 L HN 0.498 nan 8.230 nan 0.000 0.444 40 L N 4.715 125.995 121.223 0.096 0.000 2.262 40 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 40 L C -0.848 176.072 176.870 0.083 0.000 1.035 40 L CA 0.140 54.991 54.840 0.018 0.000 0.820 40 L CB 0.863 42.916 42.059 -0.010 0.000 1.204 40 L HN 0.644 nan 8.230 nan 0.000 0.424 41 D N 2.596 123.078 120.400 0.137 0.000 2.639 41 D HA 0.232 4.872 4.640 -0.000 0.000 0.271 41 D C -0.933 175.500 176.300 0.223 0.000 1.254 41 D CA -0.244 53.882 54.000 0.210 0.000 0.810 41 D CB 2.614 43.576 40.800 0.271 0.000 1.351 41 D HN 0.327 nan 8.370 nan 0.000 0.427 42 V N -0.161 119.854 119.914 0.169 0.000 3.096 42 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 42 V C -1.702 174.538 176.094 0.243 0.000 1.088 42 V CA -0.659 61.724 62.300 0.138 0.000 1.129 42 V CB 0.498 32.371 31.823 0.083 0.000 1.014 42 V HN 0.495 nan 8.190 nan 0.000 0.486 43 P HA -0.073 nan 4.420 nan 0.000 0.218 43 P C 0.914 178.316 177.300 0.170 0.000 1.148 43 P CA 1.519 64.757 63.100 0.230 0.000 0.822 43 P CB -0.072 31.698 31.700 0.116 0.000 0.784 44 N N -1.048 117.711 118.700 0.098 0.000 2.461 44 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 44 N C 0.661 176.183 175.510 0.021 0.000 1.134 44 N CA 0.233 53.312 53.050 0.049 0.000 0.878 44 N CB -0.468 38.039 38.487 0.034 0.000 0.972 44 N HN 0.256 nan 8.380 nan 0.000 0.456 45 S N -0.341 115.379 115.700 0.033 0.000 2.652 45 S HA 0.233 4.703 4.470 -0.000 0.000 0.267 45 S C 0.664 175.180 174.600 -0.139 0.000 1.201 45 S CA -0.586 57.598 58.200 -0.027 0.000 0.996 45 S CB 0.914 64.118 63.200 0.007 0.000 1.054 45 S HN 0.111 nan 8.310 nan 0.000 0.561 46 E N -0.036 120.071 120.200 -0.156 0.000 2.368 46 E HA 0.177 4.527 4.350 -0.000 0.000 0.188 46 E C 1.647 178.041 176.600 -0.344 0.000 1.061 46 E CA 0.020 56.298 56.400 -0.204 0.000 0.933 46 E CB -0.524 29.105 29.700 -0.119 0.000 1.091 46 E HN 0.834 nan 8.360 nan 0.000 0.458 47 G N 1.790 110.232 108.800 -0.596 0.000 2.446 47 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 47 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 47 G C 1.552 175.950 174.900 -0.836 0.000 1.168 47 G CA 0.904 45.514 45.100 -0.816 0.000 0.771 47 G HN 0.241 nan 8.290 nan 0.000 0.551 48 E N 0.232 119.755 120.200 -1.128 0.000 2.106 48 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 48 E C 2.580 179.066 176.600 -0.189 0.000 0.984 48 E CA 1.679 57.828 56.400 -0.419 0.000 0.806 48 E CB -0.545 29.022 29.700 -0.221 0.000 0.750 48 E HN 0.321 nan 8.360 nan 0.000 0.458 49 T N 1.009 115.445 114.554 -0.198 0.000 2.777 49 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 49 T C 1.404 176.057 174.700 -0.079 0.000 1.040 49 T CA 1.205 63.242 62.100 -0.104 0.000 1.141 49 T CB -0.175 68.637 68.868 -0.094 0.000 0.868 49 T HN 0.162 nan 8.240 nan 0.000 0.444 50 E N 1.351 121.489 120.200 -0.102 0.000 2.106 50 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 50 E C 2.509 179.099 176.600 -0.016 0.000 0.984 50 E CA 1.021 57.390 56.400 -0.052 0.000 0.806 50 E CB -0.407 29.261 29.700 -0.054 0.000 0.750 50 E HN 0.505 nan 8.360 nan 0.000 0.458 51 A N 1.476 124.291 122.820 -0.007 0.000 1.930 51 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 51 A C 2.154 179.767 177.584 0.048 0.000 1.175 51 A CA 1.701 53.771 52.037 0.055 0.000 0.627 51 A CB -0.324 18.749 19.000 0.122 0.000 0.815 51 A HN 0.139 nan 8.150 nan 0.000 0.443 52 K N 0.055 120.468 120.400 0.022 0.000 2.025 52 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 52 K C 1.924 178.536 176.600 0.020 0.000 1.049 52 K CA 1.566 57.868 56.287 0.024 0.000 0.933 52 K CB -0.179 32.326 32.500 0.008 0.000 0.714 52 K HN 0.407 nan 8.250 nan 0.000 0.438 53 K N 0.434 120.838 120.400 0.008 0.000 2.160 53 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 53 K C 1.793 178.403 176.600 0.016 0.000 1.047 53 K CA 1.140 57.432 56.287 0.008 0.000 0.930 53 K CB -0.071 32.428 32.500 -0.000 0.000 0.720 53 K HN 0.218 nan 8.250 nan 0.000 0.450 54 L N -0.008 121.229 121.223 0.024 0.000 2.591 54 L HA 0.052 4.392 4.340 -0.000 0.000 0.228 54 L C 0.941 177.833 176.870 0.036 0.000 1.133 54 L CA 0.019 54.876 54.840 0.028 0.000 0.880 54 L CB -0.255 41.824 42.059 0.033 0.000 1.033 54 L HN 0.382 nan 8.230 nan 0.000 0.450 55 G N -0.534 108.291 108.800 0.042 0.000 2.660 55 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 55 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 55 G C 0.634 175.579 174.900 0.074 0.000 1.345 55 G CA -0.410 44.719 45.100 0.048 0.000 0.877 55 G HN 0.186 nan 8.290 nan 0.000 0.549 56 G N -0.620 108.229 108.800 0.081 0.000 2.509 56 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 56 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 56 G C 1.172 176.195 174.900 0.204 0.000 1.124 56 G CA 1.435 46.605 45.100 0.117 0.000 0.776 56 G HN 0.638 nan 8.290 nan 0.000 0.547 57 N N -0.602 118.184 118.700 0.143 0.000 2.322 57 N HA 0.082 4.822 4.740 -0.000 0.000 0.194 57 N C -0.566 174.993 175.510 0.081 0.000 1.126 57 N CA -0.023 53.083 53.050 0.095 0.000 0.845 57 N CB 0.331 38.793 38.487 -0.041 0.000 0.976 57 N HN 0.195 nan 8.380 nan 0.000 0.475 58 C N 1.390 120.799 119.300 0.182 0.000 2.431 58 C HA 0.702 5.162 4.460 -0.000 0.000 0.321 58 C C -0.346 174.784 174.990 0.233 0.000 1.202 58 C CA -0.976 58.148 59.018 0.177 0.000 1.398 58 C CB -0.776 27.021 27.740 0.096 0.000 2.047 58 C HN 0.336 nan 8.230 nan 0.000 0.465 59 I N 2.253 122.993 120.570 0.283 0.000 3.002 59 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 59 I C -1.272 174.992 176.117 0.244 0.000 1.087 59 I CA -0.742 60.686 61.300 0.213 0.000 1.017 59 I CB 1.889 39.962 38.000 0.122 0.000 1.226 59 I HN 0.541 nan 8.210 nan 0.000 0.443 60 F N 3.155 123.131 119.950 0.044 0.000 2.450 60 F HA 0.824 5.351 4.527 0.000 0.000 0.332 60 F C -0.529 175.282 175.800 0.018 0.000 1.093 60 F CA -1.069 56.950 58.000 0.032 0.000 1.003 60 F CB 1.701 40.714 39.000 0.022 0.000 1.151 60 F HN 0.683 nan 8.300 nan 0.000 0.474 61 A N 7.766 130.226 122.820 -0.600 0.000 2.323 61 A HA 0.611 4.931 4.320 -0.000 0.000 0.305 61 A C -2.931 174.090 177.584 -0.939 0.000 1.275 61 A CA -1.664 50.018 52.037 -0.591 0.000 0.804 61 A CB 0.265 19.116 19.000 -0.247 0.000 1.152 61 A HN 0.477 nan 8.150 nan 0.000 0.487 62 P HA 0.501 nan 4.420 nan 0.000 0.281 62 P C -0.423 176.706 177.300 -0.284 0.000 1.252 62 P CA 0.184 62.865 63.100 -0.699 0.000 0.778 62 P CB 1.541 33.029 31.700 -0.353 0.000 0.895 63 A N 3.029 125.758 122.820 -0.151 0.000 2.594 63 A HA 0.408 4.728 4.320 -0.000 0.000 0.296 63 A C -1.296 176.272 177.584 -0.027 0.000 1.056 63 A CA -0.694 51.295 52.037 -0.081 0.000 0.693 63 A CB 1.074 20.020 19.000 -0.089 0.000 1.278 63 A HN 0.516 nan 8.150 nan 0.000 0.408 64 N N 1.225 119.917 118.700 -0.014 0.000 2.426 64 N HA 0.294 5.034 4.740 -0.000 0.000 0.275 64 N C 1.205 176.713 175.510 -0.004 0.000 1.019 64 N CA 0.324 53.375 53.050 0.002 0.000 0.941 64 N CB 1.834 40.325 38.487 0.007 0.000 1.123 64 N HN 1.054 nan 8.380 nan 0.000 0.486 65 V N 1.507 121.421 119.914 0.001 0.000 3.078 65 V HA -0.094 4.026 4.120 -0.000 0.000 0.265 65 V C 1.798 177.894 176.094 0.003 0.000 1.122 65 V CA 1.899 64.197 62.300 -0.002 0.000 1.141 65 V CB -1.432 30.391 31.823 0.001 0.000 0.735 65 V HN 0.782 nan 8.190 nan 0.000 0.498 66 T N -2.864 111.695 114.554 0.008 0.000 3.129 66 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 66 T C 0.966 175.673 174.700 0.012 0.000 1.117 66 T CA 0.714 62.822 62.100 0.014 0.000 1.034 66 T CB -0.138 68.739 68.868 0.016 0.000 0.968 66 T HN 0.533 nan 8.240 nan 0.000 0.526 67 S N 0.863 116.565 115.700 0.003 0.000 2.429 67 S HA 0.275 4.745 4.470 -0.000 0.000 0.302 67 S C 1.028 175.624 174.600 -0.007 0.000 1.115 67 S CA -0.695 57.504 58.200 -0.000 0.000 1.095 67 S CB 1.397 64.593 63.200 -0.005 0.000 0.987 67 S HN 0.524 nan 8.310 nan 0.000 0.474 68 E N 4.672 124.870 120.200 -0.003 0.000 2.038 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 68 E C 1.504 178.094 176.600 -0.017 0.000 1.000 68 E CA 1.456 57.851 56.400 -0.010 0.000 0.803 68 E CB -0.077 29.622 29.700 -0.002 0.000 0.750 68 E HN 0.756 nan 8.360 nan 0.000 0.448 69 K N 0.156 120.547 120.400 -0.014 0.000 2.063 69 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 69 K C 2.213 178.797 176.600 -0.027 0.000 1.048 69 K CA 1.853 58.129 56.287 -0.019 0.000 0.928 69 K CB -0.057 32.435 32.500 -0.014 0.000 0.713 69 K HN 0.245 nan 8.250 nan 0.000 0.442 70 E N 0.143 120.326 120.200 -0.028 0.000 2.107 70 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 70 E C 1.999 178.570 176.600 -0.049 0.000 0.982 70 E CA 0.836 57.212 56.400 -0.040 0.000 0.809 70 E CB 0.142 29.820 29.700 -0.036 0.000 0.756 70 E HN 0.028 nan 8.360 nan 0.000 0.459 71 V N 1.470 121.360 119.914 -0.041 0.000 2.427 71 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 71 V C 2.182 178.248 176.094 -0.047 0.000 1.051 71 V CA 1.734 64.007 62.300 -0.046 0.000 1.048 71 V CB -0.471 31.328 31.823 -0.041 0.000 0.666 71 V HN 0.233 nan 8.190 nan 0.000 0.456 72 Q N -0.078 119.697 119.800 -0.041 0.000 2.135 72 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 72 Q C 2.397 178.372 176.000 -0.042 0.000 0.981 72 Q CA 1.876 57.655 55.803 -0.039 0.000 0.856 72 Q CB -0.423 28.295 28.738 -0.032 0.000 0.902 72 Q HN 0.688 nan 8.270 nan 0.000 0.425 73 A N 0.909 123.701 122.820 -0.046 0.000 1.898 73 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 73 A C 2.291 179.835 177.584 -0.066 0.000 1.181 73 A CA 1.470 53.475 52.037 -0.053 0.000 0.620 73 A CB -0.818 18.148 19.000 -0.056 0.000 0.819 73 A HN 0.397 nan 8.150 nan 0.000 0.442 74 A N -0.081 122.694 122.820 -0.075 0.000 1.902 74 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 74 A C 2.140 179.690 177.584 -0.058 0.000 1.181 74 A CA 1.548 53.533 52.037 -0.087 0.000 0.623 74 A CB -0.632 18.311 19.000 -0.096 0.000 0.818 74 A HN 0.480 nan 8.150 nan 0.000 0.443 75 L N -0.943 120.253 121.223 -0.044 0.000 2.141 75 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 75 L C 2.652 179.506 176.870 -0.027 0.000 1.094 75 L CA 1.559 56.382 54.840 -0.029 0.000 0.763 75 L CB -0.898 41.143 42.059 -0.030 0.000 0.908 75 L HN 0.319 nan 8.230 nan 0.000 0.437 76 T N 0.324 114.856 114.554 -0.037 0.000 2.821 76 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 76 T C 1.849 176.521 174.700 -0.047 0.000 1.046 76 T CA 1.040 63.117 62.100 -0.037 0.000 1.139 76 T CB -0.145 68.701 68.868 -0.038 0.000 0.871 76 T HN 0.114 nan 8.240 nan 0.000 0.454 77 L N 1.453 122.640 121.223 -0.060 0.000 2.046 77 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 77 L C 2.556 179.374 176.870 -0.087 0.000 1.077 77 L CA 1.769 56.560 54.840 -0.081 0.000 0.747 77 L CB -0.958 41.045 42.059 -0.093 0.000 0.896 77 L HN 0.208 nan 8.230 nan 0.000 0.432 78 A N -0.514 122.283 122.820 -0.039 0.000 1.877 78 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 78 A C 2.461 180.062 177.584 0.028 0.000 1.186 78 A CA 1.980 54.033 52.037 0.026 0.000 0.620 78 A CB -0.619 18.424 19.000 0.070 0.000 0.822 78 A HN 0.508 nan 8.150 nan 0.000 0.443 79 K N -0.192 120.212 120.400 0.007 0.000 2.057 79 K HA -0.160 4.159 4.320 -0.000 0.000 0.206 79 K C 1.890 178.479 176.600 -0.018 0.000 1.050 79 K CA 1.583 57.877 56.287 0.012 0.000 0.935 79 K CB -0.195 32.305 32.500 0.001 0.000 0.715 79 K HN 0.600 nan 8.250 nan 0.000 0.439 80 E N 0.266 120.433 120.200 -0.054 0.000 2.077 80 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 80 E C 1.977 178.501 176.600 -0.127 0.000 0.989 80 E CA 1.170 57.525 56.400 -0.074 0.000 0.800 80 E CB 0.056 29.711 29.700 -0.075 0.000 0.746 80 E HN 0.142 nan 8.360 nan 0.000 0.452 81 K N 0.133 120.393 120.400 -0.234 0.000 2.076 81 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 81 K C 1.144 177.484 176.600 -0.434 0.000 1.051 81 K CA 1.222 57.225 56.287 -0.474 0.000 0.949 81 K CB 0.054 32.032 32.500 -0.870 0.000 0.726 81 K HN 0.001 nan 8.250 nan 0.000 0.443 82 F N -1.379 118.568 119.950 -0.005 0.000 2.706 82 F HA 0.371 4.898 4.527 -0.000 0.000 0.308 82 F C 1.403 177.200 175.800 -0.005 0.000 1.095 82 F CA 0.024 58.022 58.000 -0.003 0.000 1.244 82 F CB 1.035 40.034 39.000 -0.002 0.000 1.063 82 F HN 0.270 nan 8.300 nan 0.000 0.582 83 G N 1.197 110.071 108.800 0.123 0.000 2.241 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 83 G C 0.501 175.436 174.900 0.058 0.000 0.998 83 G CA 0.222 45.365 45.100 0.072 0.000 0.621 83 G HN 0.548 nan 8.290 nan 0.000 0.519 84 R N -1.318 119.229 120.500 0.078 0.000 2.789 84 R HA 0.728 5.068 4.340 -0.000 0.000 0.279 84 R C -1.741 174.592 176.300 0.056 0.000 1.010 84 R CA -1.101 55.027 56.100 0.047 0.000 0.855 84 R CB 0.535 30.854 30.300 0.032 0.000 1.312 84 R HN 0.375 nan 8.270 nan 0.000 0.479 85 I N 0.849 121.437 120.570 0.030 0.000 2.466 85 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 85 I C -0.411 175.709 176.117 0.004 0.000 1.026 85 I CA -0.674 60.640 61.300 0.023 0.000 1.078 85 I CB 2.272 40.282 38.000 0.016 0.000 1.249 85 I HN 0.680 nan 8.210 nan 0.000 0.429 86 D N 3.941 124.338 120.400 -0.005 0.000 2.470 86 D HA 0.182 4.822 4.640 -0.000 0.000 0.238 86 D C 0.053 176.342 176.300 -0.018 0.000 1.054 86 D CA 0.977 54.970 54.000 -0.013 0.000 0.896 86 D CB 1.578 42.366 40.800 -0.020 0.000 1.118 86 D HN 0.134 nan 8.370 nan 0.000 0.497 87 V N 0.864 120.767 119.914 -0.019 0.000 2.760 87 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 87 V C -0.763 175.323 176.094 -0.014 0.000 1.077 87 V CA -0.995 61.292 62.300 -0.021 0.000 0.910 87 V CB 2.051 33.857 31.823 -0.027 0.000 1.008 87 V HN 0.101 nan 8.190 nan 0.000 0.424 88 A N 3.796 126.607 122.820 -0.015 0.000 2.365 88 A HA 0.931 5.251 4.320 -0.000 0.000 0.318 88 A C -1.127 176.456 177.584 -0.001 0.000 1.091 88 A CA -0.607 51.425 52.037 -0.009 0.000 0.763 88 A CB 1.885 20.874 19.000 -0.018 0.000 1.248 88 A HN 0.765 nan 8.150 nan 0.000 0.442 89 V N 3.226 123.148 119.914 0.014 0.000 2.443 89 V HA 0.308 4.428 4.120 -0.000 0.000 0.293 89 V C -0.561 175.556 176.094 0.039 0.000 1.021 89 V CA -0.978 61.344 62.300 0.035 0.000 0.848 89 V CB 1.638 33.497 31.823 0.061 0.000 0.998 89 V HN 0.851 nan 8.190 nan 0.000 0.424 90 N N 3.064 121.787 118.700 0.037 0.000 2.469 90 N HA 0.221 4.961 4.740 -0.000 0.000 0.239 90 N C 0.150 175.676 175.510 0.028 0.000 1.053 90 N CA -0.145 52.920 53.050 0.025 0.000 0.937 90 N CB 1.545 40.039 38.487 0.013 0.000 1.163 90 N HN 0.714 nan 8.380 nan 0.000 0.509 91 C N 0.507 119.814 119.300 0.012 0.000 3.228 91 C HA 0.311 4.771 4.460 -0.000 0.000 0.290 91 C C 1.392 176.364 174.990 -0.030 0.000 1.301 91 C CA -0.518 58.480 59.018 -0.034 0.000 1.703 91 C CB -0.826 26.869 27.740 -0.076 0.000 2.141 91 C HN 0.701 nan 8.230 nan 0.000 0.656 92 A N 1.114 123.931 122.820 -0.006 0.000 2.520 92 A HA 0.545 4.865 4.320 -0.000 0.000 0.245 92 A C 0.532 178.117 177.584 0.002 0.000 1.072 92 A CA 1.119 53.157 52.037 0.002 0.000 0.761 92 A CB -0.287 18.719 19.000 0.011 0.000 1.004 92 A HN 0.743 nan 8.150 nan 0.000 0.499 93 G N 0.607 109.415 108.800 0.013 0.000 2.547 93 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 93 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 93 G C -0.904 174.028 174.900 0.053 0.000 1.471 93 G CA -0.083 45.038 45.100 0.034 0.000 0.798 93 G HN 1.503 nan 8.290 nan 0.000 0.504 94 I N -2.383 118.239 120.570 0.086 0.000 3.174 94 I HA 0.991 5.161 4.170 -0.000 0.000 0.313 94 I C -0.247 175.952 176.117 0.135 0.000 1.155 94 I CA -1.592 59.752 61.300 0.074 0.000 0.977 94 I CB 2.256 40.282 38.000 0.044 0.000 1.248 94 I HN 1.101 nan 8.210 nan 0.000 0.453 95 A N 1.904 124.742 122.820 0.031 0.000 2.539 95 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 95 A C -0.886 176.672 177.584 -0.042 0.000 1.073 95 A CA -0.423 51.587 52.037 -0.045 0.000 0.700 95 A CB 1.854 20.621 19.000 -0.388 0.000 1.296 95 A HN 1.463 nan 8.150 nan 0.000 0.405 96 V N -2.380 117.522 119.914 -0.020 0.000 3.102 96 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 96 V C -0.137 175.943 176.094 -0.024 0.000 1.135 96 V CA -0.412 61.879 62.300 -0.015 0.000 1.022 96 V CB 1.721 33.557 31.823 0.021 0.000 1.056 96 V HN 2.140 nan 8.190 nan 0.000 0.436 97 A N 3.323 126.125 122.820 -0.030 0.000 2.586 97 A HA 0.877 5.197 4.320 -0.000 0.000 0.320 97 A C -0.763 176.801 177.584 -0.033 0.000 1.281 97 A CA -0.321 51.703 52.037 -0.023 0.000 0.775 97 A CB -0.133 18.845 19.000 -0.037 0.000 1.122 97 A HN 0.894 nan 8.150 nan 0.000 0.470 98 I N 2.089 122.652 120.570 -0.012 0.000 2.548 98 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 98 I C -0.206 175.947 176.117 0.061 0.000 1.103 98 I CA -0.609 60.643 61.300 -0.079 0.000 1.049 98 I CB 2.349 40.129 38.000 -0.367 0.000 1.232 98 I HN 0.500 nan 8.210 nan 0.000 0.429 99 K N 3.121 123.520 120.400 -0.002 0.000 2.380 99 K HA 0.136 4.456 4.320 -0.000 0.000 0.267 99 K C 1.002 177.731 176.600 0.214 0.000 0.990 99 K CA -0.062 56.255 56.287 0.051 0.000 0.946 99 K CB 0.667 33.093 32.500 -0.124 0.000 0.937 99 K HN 0.554 nan 8.250 nan 0.000 0.491 100 T N 0.861 115.548 114.554 0.221 0.000 2.720 100 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 100 T C -0.174 174.696 174.700 0.284 0.000 1.037 100 T CA 1.513 63.748 62.100 0.226 0.000 1.144 100 T CB -0.193 68.749 68.868 0.124 0.000 0.864 100 T HN 0.506 nan 8.240 nan 0.000 0.444 101 Y N 0.543 120.901 120.300 0.097 0.000 2.441 101 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 101 Y C -1.133 174.846 175.900 0.131 0.000 1.061 101 Y CA -1.947 56.214 58.100 0.102 0.000 1.032 101 Y CB 1.172 39.672 38.460 0.067 0.000 1.266 101 Y HN 0.160 nan 8.280 nan 0.000 0.441 102 H N 5.761 124.474 119.070 -0.594 0.000 2.673 102 H HA 0.234 4.790 4.556 -0.000 0.000 0.293 102 H C 0.825 175.767 175.328 -0.644 0.000 1.065 102 H CA -0.096 55.686 56.048 -0.442 0.000 1.236 102 H CB 1.049 30.666 29.762 -0.243 0.000 1.389 102 H HN 1.013 nan 8.280 nan 0.000 0.481 103 E N 4.460 124.483 120.200 -0.295 0.000 2.033 103 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 103 E C 1.992 178.477 176.600 -0.193 0.000 1.011 103 E CA 1.890 58.145 56.400 -0.241 0.000 0.815 103 E CB 0.190 29.910 29.700 0.033 0.000 0.755 103 E HN 0.767 nan 8.360 nan 0.000 0.451 104 K N 0.383 120.686 120.400 -0.163 0.000 2.173 104 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 104 K C 1.611 178.035 176.600 -0.293 0.000 1.046 104 K CA 1.919 58.082 56.287 -0.208 0.000 0.929 104 K CB -0.156 32.235 32.500 -0.183 0.000 0.720 104 K HN -0.024 nan 8.250 nan 0.000 0.453 105 K N 0.279 120.400 120.400 -0.465 0.000 2.358 105 K HA 0.034 4.354 4.320 -0.000 0.000 0.197 105 K C -0.079 176.394 176.600 -0.211 0.000 1.025 105 K CA 0.271 56.359 56.287 -0.331 0.000 1.104 105 K CB 0.254 32.499 32.500 -0.425 0.000 0.855 105 K HN 0.261 nan 8.250 nan 0.000 0.531 106 N N 2.027 120.589 118.700 -0.230 0.000 2.727 106 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 106 N C -1.270 174.206 175.510 -0.057 0.000 1.048 106 N CA 0.648 53.633 53.050 -0.109 0.000 0.714 106 N CB -0.976 37.522 38.487 0.018 0.000 0.959 106 N HN 0.345 nan 8.380 nan 0.000 0.544 107 Q N -0.091 119.588 119.800 -0.202 0.000 2.341 107 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 107 Q C -0.717 175.328 176.000 0.075 0.000 1.013 107 Q CA -0.876 54.909 55.803 -0.030 0.000 0.798 107 Q CB 1.401 30.113 28.738 -0.044 0.000 1.253 107 Q HN 0.169 nan 8.270 nan 0.000 0.457 108 V N 3.624 123.671 119.914 0.222 0.000 2.686 108 V HA 0.030 4.150 4.120 -0.000 0.000 0.295 108 V C 0.502 176.725 176.094 0.215 0.000 1.055 108 V CA -0.447 62.031 62.300 0.296 0.000 1.050 108 V CB 0.941 32.904 31.823 0.232 0.000 0.984 108 V HN 0.769 nan 8.190 nan 0.000 0.482 109 H N 3.368 122.510 119.070 0.120 0.000 3.001 109 H HA 0.035 4.591 4.556 0.000 0.000 0.334 109 H C 0.468 175.842 175.328 0.077 0.000 1.034 109 H CA 0.464 56.568 56.048 0.093 0.000 1.420 109 H CB 0.941 30.760 29.762 0.095 0.000 1.405 109 H HN 0.906 nan 8.280 nan 0.000 0.593 110 T N 2.247 116.950 114.554 0.250 0.000 2.898 110 T HA 0.043 4.393 4.350 -0.000 0.000 0.301 110 T C 1.631 176.514 174.700 0.304 0.000 1.049 110 T CA -0.764 61.467 62.100 0.218 0.000 1.095 110 T CB 0.953 69.893 68.868 0.119 0.000 0.976 110 T HN 0.483 nan 8.240 nan 0.000 0.539 111 L N 1.599 122.925 121.223 0.171 0.000 2.056 111 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 111 L C 2.803 179.796 176.870 0.204 0.000 1.078 111 L CA 1.937 56.862 54.840 0.142 0.000 0.749 111 L CB -0.989 41.111 42.059 0.068 0.000 0.901 111 L HN 0.928 nan 8.230 nan 0.000 0.433 112 E N -1.302 118.993 120.200 0.158 0.000 2.077 112 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 112 E C 1.519 178.219 176.600 0.166 0.000 0.989 112 E CA 1.537 58.017 56.400 0.134 0.000 0.800 112 E CB -0.758 28.995 29.700 0.088 0.000 0.746 112 E HN 0.499 nan 8.360 nan 0.000 0.452 113 D N 0.499 121.020 120.400 0.202 0.000 2.117 113 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 113 D C 1.771 178.262 176.300 0.319 0.000 0.987 113 D CA 0.800 54.924 54.000 0.205 0.000 0.829 113 D CB -0.537 40.332 40.800 0.114 0.000 0.961 113 D HN 0.183 nan 8.370 nan 0.000 0.460 114 F N 1.374 121.502 119.950 0.295 0.000 2.134 114 F HA -0.217 4.309 4.527 -0.000 0.000 0.299 114 F C 2.536 178.377 175.800 0.070 0.000 1.097 114 F CA 1.399 59.483 58.000 0.138 0.000 1.264 114 F CB -0.052 38.910 39.000 -0.063 0.000 1.001 114 F HN -0.162 nan 8.300 nan 0.000 0.479 115 Q N 0.725 120.683 119.800 0.264 0.000 2.084 115 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 115 Q C 2.430 178.452 176.000 0.037 0.000 0.978 115 Q CA 1.957 57.843 55.803 0.138 0.000 0.844 115 Q CB -0.440 28.379 28.738 0.136 0.000 0.898 115 Q HN 0.424 nan 8.270 nan 0.000 0.426 116 R N -0.805 119.728 120.500 0.055 0.000 2.083 116 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 116 R C 1.946 178.240 176.300 -0.009 0.000 1.137 116 R CA 1.798 57.915 56.100 0.029 0.000 0.951 116 R CB -0.317 30.009 30.300 0.043 0.000 0.851 116 R HN 0.268 nan 8.270 nan 0.000 0.434 117 V N 1.297 121.189 119.914 -0.038 0.000 2.427 117 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 117 V C 2.403 178.414 176.094 -0.138 0.000 1.051 117 V CA 1.257 63.517 62.300 -0.068 0.000 1.048 117 V CB -0.373 31.411 31.823 -0.064 0.000 0.666 117 V HN 0.324 nan 8.190 nan 0.000 0.456 118 I N 0.562 120.999 120.570 -0.222 0.000 2.252 118 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 118 I C 2.334 178.396 176.117 -0.092 0.000 1.102 118 I CA 1.637 62.816 61.300 -0.202 0.000 1.385 118 I CB -1.520 36.348 38.000 -0.220 0.000 1.064 118 I HN 0.496 nan 8.210 nan 0.000 0.414 119 N N 0.673 119.344 118.700 -0.049 0.000 2.171 119 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 119 N C 1.945 177.450 175.510 -0.009 0.000 1.021 119 N CA 1.052 54.094 53.050 -0.013 0.000 0.854 119 N CB 0.401 38.891 38.487 0.005 0.000 0.994 119 N HN 0.068 nan 8.380 nan 0.000 0.426 120 V N 1.460 121.367 119.914 -0.012 0.000 2.323 120 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 120 V C 1.749 177.836 176.094 -0.012 0.000 1.041 120 V CA 1.414 63.712 62.300 -0.003 0.000 1.025 120 V CB -0.547 31.279 31.823 0.005 0.000 0.656 120 V HN 0.368 nan 8.190 nan 0.000 0.451 121 N N -0.372 118.306 118.700 -0.037 0.000 2.220 121 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 121 N C 1.457 176.933 175.510 -0.057 0.000 1.023 121 N CA 1.016 54.031 53.050 -0.057 0.000 0.856 121 N CB -0.193 38.230 38.487 -0.108 0.000 0.997 121 N HN 0.358 nan 8.380 nan 0.000 0.429 122 L N 0.427 121.613 121.223 -0.063 0.000 2.185 122 L HA 0.319 4.659 4.340 -0.000 0.000 0.198 122 L C 1.785 178.667 176.870 0.021 0.000 1.079 122 L CA 1.014 55.828 54.840 -0.042 0.000 0.780 122 L CB -0.569 41.441 42.059 -0.083 0.000 0.955 122 L HN 0.003 nan 8.230 nan 0.000 0.462 123 I N -0.042 120.538 120.570 0.016 0.000 2.315 123 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 123 I C 2.397 178.570 176.117 0.094 0.000 1.117 123 I CA 1.251 62.593 61.300 0.070 0.000 1.404 123 I CB -0.970 37.053 38.000 0.040 0.000 1.071 123 I HN 0.440 nan 8.210 nan 0.000 0.419 124 G N 0.058 108.884 108.800 0.044 0.000 2.418 124 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 124 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 124 G C 1.678 176.596 174.900 0.031 0.000 1.158 124 G CA 1.343 46.461 45.100 0.031 0.000 0.771 124 G HN 0.254 nan 8.290 nan 0.000 0.545 125 T N 0.456 115.032 114.554 0.037 0.000 2.746 125 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 125 T C 1.905 176.640 174.700 0.058 0.000 1.039 125 T CA 1.042 63.162 62.100 0.034 0.000 1.142 125 T CB -0.261 68.623 68.868 0.026 0.000 0.866 125 T HN 0.246 nan 8.240 nan 0.000 0.444 126 F N 2.550 122.484 119.950 -0.027 0.000 2.171 126 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 126 F C 2.131 177.921 175.800 -0.017 0.000 1.090 126 F CA 1.050 59.037 58.000 -0.022 0.000 1.293 126 F CB -0.418 38.568 39.000 -0.023 0.000 1.013 126 F HN 0.072 nan 8.300 nan 0.000 0.486 127 N N 0.324 119.016 118.700 -0.013 0.000 2.069 127 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 127 N C 1.785 177.201 175.510 -0.157 0.000 1.031 127 N CA 2.111 55.112 53.050 -0.081 0.000 0.852 127 N CB -0.567 37.924 38.487 0.007 0.000 1.018 127 N HN 0.194 nan 8.380 nan 0.000 0.423 128 V N 0.972 120.821 119.914 -0.108 0.000 2.295 128 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 128 V C 2.305 178.307 176.094 -0.154 0.000 1.049 128 V CA 1.441 63.679 62.300 -0.103 0.000 1.024 128 V CB -0.488 31.301 31.823 -0.057 0.000 0.648 128 V HN 0.339 nan 8.190 nan 0.000 0.447 129 I N 0.643 121.091 120.570 -0.204 0.000 2.163 129 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 129 I C 2.847 178.774 176.117 -0.317 0.000 1.085 129 I CA 2.285 63.447 61.300 -0.231 0.000 1.347 129 I CB -0.559 37.302 38.000 -0.232 0.000 1.044 129 I HN 0.407 nan 8.210 nan 0.000 0.408 130 R N 1.618 121.791 120.500 -0.544 0.000 2.092 130 R HA -0.137 4.202 4.340 -0.000 0.000 0.231 130 R C 2.083 178.243 176.300 -0.233 0.000 1.119 130 R CA 1.422 57.245 56.100 -0.462 0.000 0.970 130 R CB -0.708 29.203 30.300 -0.649 0.000 0.864 130 R HN 0.340 nan 8.270 nan 0.000 0.440 131 L N 0.834 121.939 121.223 -0.197 0.000 2.179 131 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 131 L C 2.521 179.337 176.870 -0.090 0.000 1.096 131 L CA 0.352 55.124 54.840 -0.115 0.000 0.779 131 L CB -0.168 41.835 42.059 -0.093 0.000 0.922 131 L HN 0.078 nan 8.230 nan 0.000 0.443 132 V N -0.102 119.755 119.914 -0.095 0.000 2.719 132 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 132 V C 2.543 178.601 176.094 -0.061 0.000 1.065 132 V CA 1.458 63.719 62.300 -0.065 0.000 1.086 132 V CB 0.161 31.949 31.823 -0.057 0.000 0.700 132 V HN 0.404 nan 8.190 nan 0.000 0.467 133 A N -0.024 122.749 122.820 -0.079 0.000 1.930 133 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 133 A C 2.307 179.863 177.584 -0.046 0.000 1.175 133 A CA 1.720 53.720 52.037 -0.062 0.000 0.627 133 A CB -1.105 17.851 19.000 -0.074 0.000 0.815 133 A HN 0.587 nan 8.150 nan 0.000 0.443 134 G N -0.649 108.120 108.800 -0.051 0.000 2.408 134 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 134 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 134 G C 1.458 176.342 174.900 -0.028 0.000 1.150 134 G CA 1.191 46.270 45.100 -0.036 0.000 0.776 134 G HN 0.311 nan 8.290 nan 0.000 0.542 135 V N 1.029 120.925 119.914 -0.029 0.000 2.323 135 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 135 V C 2.853 178.938 176.094 -0.015 0.000 1.041 135 V CA 1.893 64.181 62.300 -0.020 0.000 1.025 135 V CB -0.442 31.370 31.823 -0.019 0.000 0.656 135 V HN 0.338 nan 8.190 nan 0.000 0.451 136 M N 0.604 120.193 119.600 -0.018 0.000 2.213 136 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 136 M C 2.153 178.445 176.300 -0.012 0.000 1.062 136 M CA 1.869 57.161 55.300 -0.014 0.000 1.105 136 M CB -0.751 31.837 32.600 -0.019 0.000 1.385 136 M HN 0.490 nan 8.290 nan 0.000 0.417 137 G N -0.354 108.437 108.800 -0.015 0.000 2.559 137 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 137 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 137 G C 1.310 176.205 174.900 -0.008 0.000 1.126 137 G CA 0.285 45.378 45.100 -0.011 0.000 0.778 137 G HN 0.507 nan 8.290 nan 0.000 0.543 138 Q N 0.098 119.893 119.800 -0.008 0.000 2.435 138 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 138 Q C 0.247 176.245 176.000 -0.002 0.000 0.956 138 Q CA -0.091 55.709 55.803 -0.005 0.000 0.917 138 Q CB 0.141 28.876 28.738 -0.004 0.000 0.997 138 Q HN 0.313 nan 8.270 nan 0.000 0.497 139 N N 1.812 120.511 118.700 -0.002 0.000 2.530 139 N HA 0.026 4.766 4.740 -0.000 0.000 0.273 139 N C -0.328 175.182 175.510 -0.000 0.000 1.173 139 N CA -0.003 53.047 53.050 -0.000 0.000 0.967 139 N CB 0.903 39.389 38.487 -0.001 0.000 1.109 139 N HN 0.102 nan 8.380 nan 0.000 0.453 140 E N 2.382 122.583 120.200 0.001 0.000 2.392 140 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 140 E C -2.208 174.393 176.600 0.001 0.000 1.024 140 E CA -1.196 55.205 56.400 0.001 0.000 0.903 140 E CB 0.320 30.021 29.700 0.002 0.000 0.963 140 E HN 0.318 nan 8.360 nan 0.000 0.432 141 P HA 0.059 nan 4.420 nan 0.000 0.271 141 P C -0.781 176.521 177.300 0.002 0.000 1.218 141 P CA -0.299 62.802 63.100 0.002 0.000 0.780 141 P CB 0.550 32.252 31.700 0.003 0.000 0.901 142 D N 1.301 121.702 120.400 0.002 0.000 2.398 142 D HA -0.052 4.587 4.640 -0.000 0.000 0.264 142 D C 1.291 177.593 176.300 0.004 0.000 1.263 142 D CA -0.190 53.812 54.000 0.002 0.000 1.037 142 D CB -0.135 40.666 40.800 0.001 0.000 1.101 142 D HN 0.498 nan 8.370 nan 0.000 0.551 143 Q N -1.792 118.010 119.800 0.003 0.000 2.439 143 Q HA 0.016 4.356 4.340 -0.000 0.000 0.211 143 Q C 1.272 177.276 176.000 0.007 0.000 0.978 143 Q CA 1.308 57.113 55.803 0.004 0.000 0.897 143 Q CB -0.407 28.332 28.738 0.002 0.000 0.956 143 Q HN 0.563 nan 8.270 nan 0.000 0.483 144 G N -0.346 108.461 108.800 0.011 0.000 3.393 144 G HA2 0.395 4.355 3.960 -0.000 0.000 0.255 144 G HA3 0.395 4.355 3.960 -0.000 0.000 0.255 144 G C 0.808 175.721 174.900 0.022 0.000 1.097 144 G CA -0.054 45.057 45.100 0.018 0.000 0.780 144 G HN 0.572 nan 8.290 nan 0.000 0.540 145 G N -0.592 108.217 108.800 0.014 0.000 2.176 145 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 145 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 145 G C 0.320 175.226 174.900 0.010 0.000 0.979 145 G CA 0.426 45.534 45.100 0.013 0.000 0.641 145 G HN 0.771 nan 8.290 nan 0.000 0.530 146 Q N -0.146 119.660 119.800 0.010 0.000 2.259 146 Q HA 0.662 5.002 4.340 -0.000 0.000 0.249 146 Q C 1.336 177.337 176.000 0.000 0.000 0.914 146 Q CA -0.675 55.132 55.803 0.005 0.000 0.904 146 Q CB 0.539 29.280 28.738 0.007 0.000 1.213 146 Q HN 0.421 nan 8.270 nan 0.000 0.428 147 R N 1.796 122.295 120.500 -0.003 0.000 2.316 147 R HA 0.312 4.652 4.340 -0.000 0.000 0.201 147 R C 0.065 176.360 176.300 -0.009 0.000 0.888 147 R CA 0.410 56.507 56.100 -0.005 0.000 1.041 147 R CB 1.327 31.623 30.300 -0.006 0.000 1.115 147 R HN 0.746 nan 8.270 nan 0.000 0.559 148 G N -0.297 108.496 108.800 -0.011 0.000 2.495 148 G HA2 0.424 4.383 3.960 -0.000 0.000 0.294 148 G HA3 0.424 4.383 3.960 -0.000 0.000 0.294 148 G C -1.811 173.078 174.900 -0.018 0.000 1.397 148 G CA -0.499 44.592 45.100 -0.015 0.000 0.790 148 G HN -0.097 nan 8.290 nan 0.000 0.486 149 V N 0.421 120.323 119.914 -0.021 0.000 2.668 149 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 149 V C -0.570 175.509 176.094 -0.025 0.000 1.071 149 V CA -0.491 61.794 62.300 -0.024 0.000 0.894 149 V CB 1.663 33.470 31.823 -0.028 0.000 1.008 149 V HN 0.695 nan 8.190 nan 0.000 0.425 150 I N 5.447 126.003 120.570 -0.024 0.000 2.406 150 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 150 I C -0.804 175.302 176.117 -0.018 0.000 0.999 150 I CA -0.411 60.876 61.300 -0.022 0.000 1.124 150 I CB 1.845 39.830 38.000 -0.025 0.000 1.289 150 I HN 0.450 nan 8.210 nan 0.000 0.441 151 I N 6.416 126.979 120.570 -0.012 0.000 2.465 151 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 151 I C -0.522 175.606 176.117 0.018 0.000 1.014 151 I CA -0.651 60.644 61.300 -0.008 0.000 1.093 151 I CB 1.587 39.570 38.000 -0.028 0.000 1.267 151 I HN 0.537 nan 8.210 nan 0.000 0.431 152 N N 3.388 122.103 118.700 0.026 0.000 2.432 152 N HA 0.498 5.238 4.740 -0.000 0.000 0.292 152 N C -0.907 174.642 175.510 0.065 0.000 1.193 152 N CA -0.596 52.477 53.050 0.037 0.000 0.878 152 N CB 2.043 40.543 38.487 0.021 0.000 1.252 152 N HN 0.404 nan 8.380 nan 0.000 0.520 153 T N 0.436 115.024 114.554 0.057 0.000 2.821 153 T HA 0.560 4.910 4.350 -0.000 0.000 0.307 153 T C 0.591 175.288 174.700 -0.006 0.000 1.034 153 T CA -0.579 61.559 62.100 0.063 0.000 0.953 153 T CB 1.217 70.101 68.868 0.027 0.000 0.968 153 T HN 0.589 nan 8.240 nan 0.000 0.462 154 A N 2.967 125.786 122.820 -0.003 0.000 3.763 154 A HA 0.928 5.248 4.320 -0.000 0.000 0.173 154 A C 0.646 178.193 177.584 -0.061 0.000 1.783 154 A CA -0.320 51.670 52.037 -0.077 0.000 1.617 154 A CB 0.030 18.980 19.000 -0.083 0.000 1.579 154 A HN 0.871 nan 8.150 nan 0.000 0.614 155 S N -3.501 112.175 115.700 -0.039 0.000 2.680 155 S HA 0.245 4.715 4.470 -0.000 0.000 0.284 155 S C 0.380 175.023 174.600 0.072 0.000 1.055 155 S CA 0.124 58.359 58.200 0.058 0.000 0.849 155 S CB 0.521 63.778 63.200 0.096 0.000 1.068 155 S HN 1.874 nan 8.310 nan 0.000 0.453 156 V N 1.854 121.878 119.914 0.184 0.000 2.828 156 V HA 0.128 4.248 4.120 -0.000 0.000 0.260 156 V C 2.314 178.501 176.094 0.154 0.000 1.101 156 V CA 2.233 64.688 62.300 0.259 0.000 1.123 156 V CB -1.619 30.348 31.823 0.240 0.000 0.704 156 V HN 1.239 nan 8.190 nan 0.000 0.493 157 A N 0.440 123.326 122.820 0.110 0.000 2.178 157 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 157 A C 2.353 179.891 177.584 -0.077 0.000 1.157 157 A CA 1.497 53.587 52.037 0.090 0.000 0.689 157 A CB -0.713 18.444 19.000 0.261 0.000 0.787 157 A HN 0.991 nan 8.150 nan 0.000 0.465 158 A N -1.628 121.008 122.820 -0.306 0.000 2.119 158 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 158 A C 1.536 178.735 177.584 -0.640 0.000 1.153 158 A CA 1.259 52.954 52.037 -0.571 0.000 0.692 158 A CB -0.412 18.021 19.000 -0.944 0.000 0.799 158 A HN 0.491 nan 8.150 nan 0.000 0.458 159 F N -1.406 118.562 119.950 0.030 0.000 2.619 159 F HA 0.269 4.796 4.527 -0.000 0.000 0.281 159 F C 0.563 176.385 175.800 0.037 0.000 1.065 159 F CA 0.166 58.184 58.000 0.030 0.000 1.304 159 F CB 0.258 39.276 39.000 0.030 0.000 1.059 159 F HN 0.052 nan 8.300 nan 0.000 0.648 160 E N 0.289 120.608 120.200 0.198 0.000 3.846 160 E HA 0.332 4.682 4.350 -0.000 0.000 0.216 160 E C 0.324 176.986 176.600 0.103 0.000 1.092 160 E CA -0.286 56.196 56.400 0.136 0.000 1.370 160 E CB 0.562 30.339 29.700 0.128 0.000 1.227 160 E HN 0.164 nan 8.360 nan 0.000 0.442 161 G N 1.082 109.932 108.800 0.083 0.000 2.353 161 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.239 161 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.239 161 G C 0.025 174.975 174.900 0.083 0.000 1.295 161 G CA -0.184 44.969 45.100 0.088 0.000 0.884 161 G HN 0.184 nan 8.290 nan 0.000 0.537 162 Q N 0.124 119.975 119.800 0.085 0.000 2.237 162 Q HA 0.324 4.664 4.340 -0.000 0.000 0.219 162 Q C 0.246 176.284 176.000 0.062 0.000 0.999 162 Q CA -0.954 54.891 55.803 0.069 0.000 0.959 162 Q CB 1.608 30.384 28.738 0.063 0.000 1.173 162 Q HN 0.342 nan 8.270 nan 0.000 0.527 163 V N 1.061 121.004 119.914 0.048 0.000 2.720 163 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 163 V C 1.288 177.398 176.094 0.027 0.000 1.071 163 V CA 2.100 64.419 62.300 0.031 0.000 1.199 163 V CB 0.067 31.897 31.823 0.010 0.000 0.900 163 V HN 1.125 nan 8.190 nan 0.000 0.494 164 G N 3.567 112.389 108.800 0.037 0.000 2.195 164 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 164 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 164 G C 0.559 175.515 174.900 0.093 0.000 0.984 164 G CA 0.435 45.561 45.100 0.043 0.000 0.633 164 G HN 0.667 nan 8.290 nan 0.000 0.525 165 Q N -0.072 119.791 119.800 0.106 0.000 2.220 165 Q HA 0.566 4.906 4.340 -0.000 0.000 0.205 165 Q C 2.566 178.672 176.000 0.177 0.000 0.865 165 Q CA 0.519 56.409 55.803 0.145 0.000 0.960 165 Q CB 0.420 29.243 28.738 0.142 0.000 1.097 165 Q HN 0.672 nan 8.270 nan 0.000 0.493 166 A N 1.397 124.327 122.820 0.182 0.000 1.884 166 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 166 A C 2.248 179.955 177.584 0.205 0.000 1.197 166 A CA 2.102 54.252 52.037 0.189 0.000 0.637 166 A CB -0.632 18.473 19.000 0.176 0.000 0.827 166 A HN 0.442 nan 8.150 nan 0.000 0.450 167 A N -2.111 120.834 122.820 0.209 0.000 1.898 167 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 167 A C 2.174 179.679 177.584 -0.131 0.000 1.181 167 A CA 1.636 53.588 52.037 -0.140 0.000 0.620 167 A CB -0.793 18.182 19.000 -0.042 0.000 0.819 167 A HN 0.719 nan 8.150 nan 0.000 0.442 168 Y N 1.295 121.549 120.300 -0.077 0.000 2.145 168 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 168 Y C 2.753 178.603 175.900 -0.083 0.000 1.145 168 Y CA 1.869 59.921 58.100 -0.079 0.000 1.148 168 Y CB -0.320 38.121 38.460 -0.031 0.000 0.981 168 Y HN 0.305 nan 8.280 nan 0.000 0.507 169 S N 0.212 115.927 115.700 0.025 0.000 2.382 169 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 169 S C 2.245 176.766 174.600 -0.133 0.000 1.027 169 S CA 0.916 59.069 58.200 -0.078 0.000 0.991 169 S CB -0.743 62.467 63.200 0.016 0.000 0.823 169 S HN 0.625 nan 8.310 nan 0.000 0.469 170 A N 1.952 124.721 122.820 -0.086 0.000 1.902 170 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 170 A C 2.392 179.870 177.584 -0.178 0.000 1.181 170 A CA 2.039 54.025 52.037 -0.085 0.000 0.623 170 A CB -1.040 17.960 19.000 -0.000 0.000 0.818 170 A HN 0.627 nan 8.150 nan 0.000 0.443 171 S N -0.367 115.173 115.700 -0.266 0.000 2.368 171 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 171 S C 1.815 176.254 174.600 -0.268 0.000 1.030 171 S CA 1.422 59.462 58.200 -0.266 0.000 0.999 171 S CB -0.240 62.789 63.200 -0.286 0.000 0.844 171 S HN 0.425 nan 8.310 nan 0.000 0.459 172 K N 1.349 121.529 120.400 -0.366 0.000 2.228 172 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 172 K C 2.324 178.753 176.600 -0.286 0.000 1.051 172 K CA 1.060 57.132 56.287 -0.359 0.000 0.960 172 K CB -1.259 30.949 32.500 -0.485 0.000 0.743 172 K HN 0.539 nan 8.250 nan 0.000 0.458 173 G N 0.816 109.458 108.800 -0.263 0.000 2.422 173 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.218 173 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.218 173 G C 1.625 176.436 174.900 -0.147 0.000 1.140 173 G CA 0.917 45.882 45.100 -0.225 0.000 0.775 173 G HN 0.403 nan 8.290 nan 0.000 0.545 174 G N 0.929 109.650 108.800 -0.132 0.000 2.408 174 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 174 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 174 G C 1.725 176.576 174.900 -0.082 0.000 1.150 174 G CA 0.601 45.643 45.100 -0.096 0.000 0.776 174 G HN 0.436 nan 8.290 nan 0.000 0.542 175 I N 0.302 120.813 120.570 -0.097 0.000 2.252 175 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 175 I C 2.764 178.855 176.117 -0.043 0.000 1.102 175 I CA 0.372 61.637 61.300 -0.057 0.000 1.385 175 I CB -0.174 37.781 38.000 -0.074 0.000 1.064 175 I HN 0.015 nan 8.210 nan 0.000 0.414 176 V N 1.044 120.914 119.914 -0.074 0.000 2.255 176 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 176 V C 2.606 178.697 176.094 -0.005 0.000 1.051 176 V CA 2.356 64.638 62.300 -0.030 0.000 1.018 176 V CB -1.503 30.273 31.823 -0.079 0.000 0.641 176 V HN 0.586 nan 8.190 nan 0.000 0.445 177 G N 0.448 109.232 108.800 -0.026 0.000 2.442 177 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 177 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 177 G C 1.485 176.379 174.900 -0.009 0.000 1.141 177 G CA 1.285 46.378 45.100 -0.013 0.000 0.763 177 G HN 0.655 nan 8.290 nan 0.000 0.554 178 M N -0.374 119.219 119.600 -0.012 0.000 2.561 178 M HA 0.280 4.760 4.480 -0.000 0.000 0.238 178 M C 1.890 178.206 176.300 0.027 0.000 1.131 178 M CA 1.025 56.326 55.300 0.003 0.000 1.046 178 M CB -0.311 32.290 32.600 0.002 0.000 1.532 178 M HN -0.088 nan 8.290 nan 0.000 0.497 179 T N 2.252 116.819 114.554 0.022 0.000 2.674 179 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 179 T C 1.704 176.414 174.700 0.018 0.000 1.039 179 T CA 1.746 63.861 62.100 0.025 0.000 1.150 179 T CB -0.235 68.648 68.868 0.025 0.000 0.864 179 T HN 0.416 nan 8.240 nan 0.000 0.427 180 L N 2.583 123.814 121.223 0.013 0.000 2.017 180 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 180 L C -0.763 176.111 176.870 0.006 0.000 1.073 180 L CA 1.835 56.678 54.840 0.004 0.000 0.745 180 L CB -1.226 40.834 42.059 0.002 0.000 0.894 180 L HN 0.137 nan 8.230 nan 0.000 0.432 181 P HA -0.166 nan 4.420 nan 0.000 0.217 181 P C 2.075 179.392 177.300 0.029 0.000 1.150 181 P CA 1.744 64.853 63.100 0.014 0.000 0.832 181 P CB -0.066 31.640 31.700 0.010 0.000 0.787 182 I N -0.104 120.493 120.570 0.045 0.000 2.315 182 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 182 I C 2.575 178.708 176.117 0.027 0.000 1.117 182 I CA 1.268 62.604 61.300 0.060 0.000 1.404 182 I CB -0.790 37.264 38.000 0.091 0.000 1.071 182 I HN -0.094 nan 8.210 nan 0.000 0.419 183 A N 1.058 123.884 122.820 0.010 0.000 1.902 183 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 183 A C 2.387 179.964 177.584 -0.011 0.000 1.181 183 A CA 1.462 53.494 52.037 -0.009 0.000 0.623 183 A CB -0.513 18.473 19.000 -0.023 0.000 0.818 183 A HN 0.318 nan 8.150 nan 0.000 0.443 184 R N -0.499 119.998 120.500 -0.005 0.000 2.092 184 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 184 R C 1.574 177.875 176.300 0.002 0.000 1.119 184 R CA 1.311 57.407 56.100 -0.006 0.000 0.970 184 R CB -0.337 29.961 30.300 -0.003 0.000 0.864 184 R HN 0.429 nan 8.270 nan 0.000 0.440 185 D N 0.685 121.093 120.400 0.012 0.000 2.117 185 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 185 D C 1.570 177.875 176.300 0.009 0.000 0.987 185 D CA 1.175 55.186 54.000 0.018 0.000 0.829 185 D CB 0.071 40.893 40.800 0.036 0.000 0.961 185 D HN 0.187 nan 8.370 nan 0.000 0.460 186 L N 0.012 121.237 121.223 0.004 0.000 2.592 186 L HA 0.261 4.601 4.340 -0.000 0.000 0.227 186 L C 2.155 179.020 176.870 -0.007 0.000 1.127 186 L CA -0.080 54.759 54.840 -0.003 0.000 0.884 186 L CB -0.038 42.016 42.059 -0.008 0.000 1.065 186 L HN -0.089 nan 8.230 nan 0.000 0.457 187 A N 1.522 124.337 122.820 -0.008 0.000 1.908 187 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 187 A C -0.056 177.525 177.584 -0.005 0.000 1.181 187 A CA 1.570 53.600 52.037 -0.011 0.000 0.627 187 A CB -1.589 17.402 19.000 -0.015 0.000 0.818 187 A HN 0.292 nan 8.150 nan 0.000 0.445 188 P HA -0.053 nan 4.420 nan 0.000 0.226 188 P C 1.118 178.418 177.300 0.000 0.000 1.153 188 P CA 0.866 63.966 63.100 0.001 0.000 0.777 188 P CB -0.146 31.555 31.700 0.002 0.000 0.794 189 I N -6.238 114.331 120.570 -0.002 0.000 3.956 189 I HA 0.470 4.640 4.170 -0.000 0.000 0.333 189 I C 0.731 176.846 176.117 -0.004 0.000 1.302 189 I CA 0.203 61.501 61.300 -0.003 0.000 1.122 189 I CB -0.528 37.469 38.000 -0.005 0.000 1.013 189 I HN -0.009 nan 8.210 nan 0.000 0.405 190 G N 2.933 111.731 108.800 -0.004 0.000 2.248 190 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 190 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 190 G C -0.309 174.587 174.900 -0.007 0.000 1.082 190 G CA 0.047 45.145 45.100 -0.003 0.000 0.863 190 G HN 0.503 nan 8.290 nan 0.000 0.495 191 I N 0.337 120.900 120.570 -0.012 0.000 2.382 191 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 191 I C 0.824 176.929 176.117 -0.020 0.000 1.002 191 I CA -0.879 60.411 61.300 -0.016 0.000 1.135 191 I CB 1.273 39.262 38.000 -0.019 0.000 1.288 191 I HN 0.054 nan 8.210 nan 0.000 0.448 192 R N 4.589 125.075 120.500 -0.023 0.000 2.459 192 R HA 0.650 4.990 4.340 -0.000 0.000 0.281 192 R C -1.002 175.281 176.300 -0.028 0.000 1.050 192 R CA -0.649 55.433 56.100 -0.031 0.000 1.055 192 R CB 1.743 32.023 30.300 -0.034 0.000 1.045 192 R HN 0.320 nan 8.270 nan 0.000 0.495 193 V N 3.261 123.158 119.914 -0.028 0.000 2.443 193 V HA 0.371 4.491 4.120 -0.000 0.000 0.293 193 V C -0.516 175.567 176.094 -0.019 0.000 1.021 193 V CA -0.696 61.593 62.300 -0.019 0.000 0.848 193 V CB 1.807 33.626 31.823 -0.007 0.000 0.998 193 V HN 0.444 nan 8.190 nan 0.000 0.424 194 V N 3.254 123.158 119.914 -0.017 0.000 2.876 194 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 194 V C -0.099 175.994 176.094 -0.002 0.000 1.085 194 V CA -0.402 61.890 62.300 -0.015 0.000 0.945 194 V CB 2.750 34.555 31.823 -0.029 0.000 1.017 194 V HN 0.852 nan 8.190 nan 0.000 0.428 195 T N 4.575 119.136 114.554 0.013 0.000 2.829 195 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 195 T C -0.476 174.250 174.700 0.042 0.000 0.999 195 T CA -0.213 61.905 62.100 0.030 0.000 0.983 195 T CB 1.270 70.162 68.868 0.040 0.000 0.968 195 T HN 0.389 nan 8.240 nan 0.000 0.446 196 I N 2.292 122.895 120.570 0.054 0.000 2.392 196 I HA 0.587 4.757 4.170 -0.000 0.000 0.295 196 I C 0.219 176.413 176.117 0.128 0.000 0.985 196 I CA -0.895 60.450 61.300 0.076 0.000 1.221 196 I CB 1.467 39.485 38.000 0.031 0.000 1.366 196 I HN 0.662 nan 8.210 nan 0.000 0.467 197 A N 8.282 131.193 122.820 0.151 0.000 2.508 197 A HA 0.656 4.976 4.320 -0.000 0.000 0.336 197 A C -2.614 175.086 177.584 0.194 0.000 1.360 197 A CA -1.556 50.586 52.037 0.174 0.000 0.841 197 A CB -0.123 19.046 19.000 0.281 0.000 1.136 197 A HN 0.317 nan 8.150 nan 0.000 0.489 198 P HA 0.284 nan 4.420 nan 0.000 0.274 198 P C 1.017 178.490 177.300 0.288 0.000 1.231 198 P CA 0.149 63.387 63.100 0.230 0.000 0.790 198 P CB 1.277 32.964 31.700 -0.021 0.000 0.951 199 G N 1.858 110.884 108.800 0.378 0.000 2.832 199 G HA2 0.210 4.170 3.960 -0.000 0.000 0.187 199 G HA3 0.210 4.170 3.960 -0.000 0.000 0.187 199 G C -0.553 174.496 174.900 0.249 0.000 1.817 199 G CA -0.201 45.046 45.100 0.246 0.000 0.896 199 G HN 0.402 nan 8.290 nan 0.000 0.453 200 L N 0.423 121.736 121.223 0.150 0.000 2.319 200 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 200 L C -1.377 175.492 176.870 -0.002 0.000 1.005 200 L CA -0.471 54.421 54.840 0.087 0.000 0.828 200 L CB 1.748 43.790 42.059 -0.028 0.000 1.227 200 L HN 0.133 nan 8.230 nan 0.000 0.415 201 F N 1.078 121.018 119.950 -0.017 0.000 2.577 201 F HA 0.567 5.094 4.527 -0.000 0.000 0.318 201 F C 0.462 176.246 175.800 -0.028 0.000 1.065 201 F CA -0.814 57.175 58.000 -0.019 0.000 0.929 201 F CB 2.080 41.067 39.000 -0.022 0.000 1.237 201 F HN 0.395 nan 8.300 nan 0.000 0.468 202 A N 2.207 125.075 122.820 0.081 0.000 2.915 202 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 202 A C 0.109 177.737 177.584 0.072 0.000 1.632 202 A CA 0.112 52.176 52.037 0.045 0.000 1.337 202 A CB -1.167 17.834 19.000 0.001 0.000 1.111 202 A HN 0.728 nan 8.150 nan 0.000 0.569 203 T N -1.604 112.989 114.554 0.065 0.000 2.858 203 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 203 T C -2.359 172.349 174.700 0.014 0.000 1.052 203 T CA -1.751 60.370 62.100 0.035 0.000 1.009 203 T CB 1.417 70.296 68.868 0.019 0.000 1.241 203 T HN -0.007 nan 8.240 nan 0.000 0.542 204 P HA -0.035 nan 4.420 nan 0.000 0.218 204 P C 1.767 179.061 177.300 -0.010 0.000 1.148 204 P CA 0.218 63.315 63.100 -0.005 0.000 0.822 204 P CB -0.004 31.691 31.700 -0.008 0.000 0.784 205 L N -1.122 120.093 121.223 -0.013 0.000 2.129 205 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 205 L C 1.715 178.570 176.870 -0.025 0.000 1.087 205 L CA 2.099 56.923 54.840 -0.027 0.000 0.757 205 L CB -1.127 40.913 42.059 -0.030 0.000 0.896 205 L HN 0.076 nan 8.230 nan 0.000 0.434 206 L N -1.840 119.379 121.223 -0.008 0.000 2.577 206 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 206 L C 1.321 178.191 176.870 -0.000 0.000 1.053 206 L CA 0.401 55.238 54.840 -0.004 0.000 0.866 206 L CB -0.145 41.917 42.059 0.005 0.000 1.132 206 L HN 0.223 nan 8.230 nan 0.000 0.486 217 L N 1.624 122.700 121.223 -0.245 0.000 2.056 217 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 217 L C 2.882 179.603 176.870 -0.248 0.000 1.078 217 L CA 1.677 56.304 54.840 -0.355 0.000 0.749 217 L CB -1.014 40.973 42.059 -0.121 0.000 0.901 217 L HN 0.381 nan 8.230 nan 0.000 0.433 218 A N 0.337 123.073 122.820 -0.140 0.000 1.908 218 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 218 A C 2.493 180.002 177.584 -0.125 0.000 1.181 218 A CA 2.200 54.166 52.037 -0.118 0.000 0.627 218 A CB -0.781 18.175 19.000 -0.074 0.000 0.818 218 A HN 0.536 nan 8.150 nan 0.000 0.445 219 S N -0.760 114.865 115.700 -0.124 0.000 2.515 219 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 219 S C 1.569 176.093 174.600 -0.128 0.000 0.987 219 S CA 1.065 59.208 58.200 -0.095 0.000 0.936 219 S CB -0.367 62.811 63.200 -0.037 0.000 0.766 219 S HN 0.703 nan 8.310 nan 0.000 0.528 220 Q N 0.635 120.307 119.800 -0.215 0.000 2.425 220 Q HA 0.214 4.554 4.340 -0.000 0.000 0.204 220 Q C -0.316 175.616 176.000 -0.114 0.000 0.933 220 Q CA 0.089 55.781 55.803 -0.186 0.000 0.939 220 Q CB 0.226 28.787 28.738 -0.295 0.000 1.044 220 Q HN 0.419 nan 8.270 nan 0.000 0.513 221 V N 2.956 122.804 119.914 -0.110 0.000 2.427 221 V HA 0.016 4.136 4.120 -0.000 0.000 0.268 221 V C -1.563 174.507 176.094 -0.040 0.000 1.046 221 V CA -0.908 61.343 62.300 -0.083 0.000 0.970 221 V CB 0.837 32.587 31.823 -0.122 0.000 1.001 221 V HN 0.065 nan 8.190 nan 0.000 0.476 222 P HA -0.106 nan 4.420 nan 0.000 0.213 222 P C -0.177 177.214 177.300 0.152 0.000 1.170 222 P CA 1.400 64.535 63.100 0.060 0.000 0.902 222 P CB 0.205 31.943 31.700 0.063 0.000 0.789 223 F N -2.596 117.334 119.950 -0.033 0.000 2.652 223 F HA 0.375 4.902 4.527 -0.000 0.000 0.320 223 F C -2.963 172.815 175.800 -0.035 0.000 1.115 223 F CA -2.524 55.456 58.000 -0.033 0.000 1.053 223 F CB 0.698 39.684 39.000 -0.024 0.000 1.297 223 F HN -0.263 nan 8.300 nan 0.000 0.471 224 P HA 0.123 nan 4.420 nan 0.000 0.268 224 P C -0.598 176.430 177.300 -0.453 0.000 1.205 224 P CA 0.013 62.375 63.100 -1.230 0.000 0.771 224 P CB 1.087 32.311 31.700 -0.793 0.000 0.858 225 S N 3.446 119.004 115.700 -0.237 0.000 4.087 225 S HA 0.268 4.738 4.470 -0.000 0.000 0.213 225 S C 0.028 174.555 174.600 -0.123 0.000 1.415 225 S CA -0.509 57.627 58.200 -0.106 0.000 0.893 225 S CB -1.247 61.952 63.200 -0.001 0.000 1.529 225 S HN 0.488 nan 8.310 nan 0.000 0.457 226 R N 1.310 121.709 120.500 -0.169 0.000 2.741 226 R HA 0.426 4.766 4.340 -0.000 0.000 0.276 226 R C -1.333 174.847 176.300 -0.200 0.000 1.028 226 R CA -1.144 54.861 56.100 -0.158 0.000 0.865 226 R CB 0.302 30.506 30.300 -0.158 0.000 1.268 226 R HN 0.207 nan 8.270 nan 0.000 0.475 227 L N 1.047 122.159 121.223 -0.185 0.000 2.482 227 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 227 L C 1.134 177.772 176.870 -0.387 0.000 1.228 227 L CA 0.276 54.968 54.840 -0.247 0.000 0.827 227 L CB 0.248 42.210 42.059 -0.162 0.000 1.099 227 L HN 0.894 nan 8.230 nan 0.000 0.494 228 G N 0.312 108.672 108.800 -0.733 0.000 2.491 228 G HA2 0.090 4.050 3.960 -0.000 0.000 0.242 228 G HA3 0.090 4.050 3.960 -0.000 0.000 0.242 228 G C -0.666 173.882 174.900 -0.586 0.000 1.266 228 G CA -0.345 44.048 45.100 -1.178 0.000 0.844 228 G HN 0.661 nan 8.290 nan 0.000 0.571 229 D N 1.961 122.243 120.400 -0.196 0.000 2.225 229 D HA 0.247 4.886 4.640 -0.000 0.000 0.248 229 D C -1.365 175.147 176.300 0.355 0.000 1.096 229 D CA -2.218 51.824 54.000 0.071 0.000 0.863 229 D CB 1.949 42.765 40.800 0.026 0.000 1.156 229 D HN -0.029 nan 8.370 nan 0.000 0.450 230 P HA -0.156 nan 4.420 nan 0.000 0.217 230 P C 0.840 178.298 177.300 0.263 0.000 1.148 230 P CA 1.637 64.919 63.100 0.303 0.000 0.834 230 P CB 0.153 31.938 31.700 0.142 0.000 0.783 231 A N -0.505 122.432 122.820 0.196 0.000 2.121 231 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 231 A C 2.011 179.711 177.584 0.193 0.000 1.154 231 A CA 1.327 53.461 52.037 0.162 0.000 0.679 231 A CB -0.931 18.130 19.000 0.102 0.000 0.795 231 A HN 0.236 nan 8.150 nan 0.000 0.458 232 E N -1.864 118.484 120.200 0.247 0.000 2.158 232 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 232 E C 1.687 178.465 176.600 0.296 0.000 0.982 232 E CA 0.977 57.523 56.400 0.243 0.000 0.823 232 E CB -0.240 29.604 29.700 0.240 0.000 0.766 232 E HN 0.823 nan 8.360 nan 0.000 0.468 233 Y N 1.527 121.937 120.300 0.183 0.000 2.200 233 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 233 Y C 2.256 178.169 175.900 0.020 0.000 1.137 233 Y CA 1.443 59.532 58.100 -0.019 0.000 1.163 233 Y CB -0.274 37.995 38.460 -0.319 0.000 0.988 233 Y HN -0.011 nan 8.280 nan 0.000 0.518 234 A N 0.060 123.002 122.820 0.204 0.000 1.908 234 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 234 A C 2.331 179.930 177.584 0.025 0.000 1.181 234 A CA 1.964 54.061 52.037 0.100 0.000 0.627 234 A CB -1.472 17.613 19.000 0.141 0.000 0.818 234 A HN 0.770 nan 8.150 nan 0.000 0.445 235 H N -0.557 118.508 119.070 -0.009 0.000 2.352 235 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 235 H C 2.005 177.293 175.328 -0.066 0.000 1.097 235 H CA 1.944 57.978 56.048 -0.022 0.000 1.311 235 H CB -0.198 29.571 29.762 0.011 0.000 1.377 235 H HN 0.366 nan 8.280 nan 0.000 0.504 236 L N 0.743 121.947 121.223 -0.032 0.000 2.093 236 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 236 L C 2.632 179.347 176.870 -0.257 0.000 1.085 236 L CA 0.978 55.732 54.840 -0.144 0.000 0.755 236 L CB -0.631 41.360 42.059 -0.113 0.000 0.904 236 L HN 0.065 nan 8.230 nan 0.000 0.435 237 V N -0.148 119.560 119.914 -0.344 0.000 2.287 237 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 237 V C 2.591 178.572 176.094 -0.187 0.000 1.053 237 V CA 2.234 64.365 62.300 -0.283 0.000 1.027 237 V CB -0.771 30.891 31.823 -0.268 0.000 0.646 237 V HN 0.679 nan 8.190 nan 0.000 0.447 238 Q N -1.037 118.652 119.800 -0.185 0.000 2.124 238 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 238 Q C 2.194 178.084 176.000 -0.183 0.000 0.977 238 Q CA 1.644 57.349 55.803 -0.163 0.000 0.850 238 Q CB -0.046 28.591 28.738 -0.169 0.000 0.901 238 Q HN 0.455 nan 8.270 nan 0.000 0.429 239 M N -0.297 119.146 119.600 -0.260 0.000 2.319 239 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 239 M C 2.160 178.387 176.300 -0.122 0.000 1.068 239 M CA 0.656 55.835 55.300 -0.201 0.000 1.118 239 M CB -0.654 31.792 32.600 -0.256 0.000 1.395 239 M HN 0.088 nan 8.290 nan 0.000 0.435 240 V N 0.546 120.386 119.914 -0.123 0.000 2.427 240 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 240 V C 2.367 178.421 176.094 -0.067 0.000 1.051 240 V CA 1.381 63.631 62.300 -0.084 0.000 1.048 240 V CB -0.560 31.206 31.823 -0.096 0.000 0.666 240 V HN 0.343 nan 8.190 nan 0.000 0.456 241 I N -0.095 120.427 120.570 -0.080 0.000 2.286 241 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 241 I C 2.457 178.547 176.117 -0.045 0.000 1.115 241 I CA 1.632 62.897 61.300 -0.058 0.000 1.392 241 I CB -0.358 37.605 38.000 -0.061 0.000 1.065 241 I HN 0.374 nan 8.210 nan 0.000 0.418 242 E N 0.180 120.346 120.200 -0.056 0.000 2.216 242 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 242 E C 0.876 177.464 176.600 -0.020 0.000 0.988 242 E CA 0.138 56.514 56.400 -0.039 0.000 0.834 242 E CB -0.004 29.665 29.700 -0.052 0.000 0.772 242 E HN 0.300 nan 8.360 nan 0.000 0.479 243 N N 1.280 119.970 118.700 -0.016 0.000 2.406 243 N HA 0.032 4.772 4.740 -0.000 0.000 0.251 243 N C -2.114 173.422 175.510 0.043 0.000 1.069 243 N CA -1.575 51.484 53.050 0.016 0.000 0.947 243 N CB 1.272 39.769 38.487 0.017 0.000 1.111 243 N HN -0.158 nan 8.380 nan 0.000 0.497 244 P HA 0.010 nan 4.420 nan 0.000 0.226 244 P C 0.455 177.861 177.300 0.178 0.000 1.153 244 P CA 0.648 63.805 63.100 0.095 0.000 0.777 244 P CB 0.050 31.801 31.700 0.085 0.000 0.794 245 F N -1.086 118.854 119.950 -0.015 0.000 2.678 245 F HA 0.295 4.821 4.527 -0.000 0.000 0.305 245 F C 0.500 176.293 175.800 -0.011 0.000 1.090 245 F CA -0.743 57.250 58.000 -0.011 0.000 1.272 245 F CB 0.103 39.097 39.000 -0.009 0.000 1.060 245 F HN -0.252 nan 8.300 nan 0.000 0.576 246 L N 1.884 123.116 121.223 0.015 0.000 2.278 246 L HA 0.357 4.697 4.340 -0.000 0.000 0.287 246 L C -0.695 176.120 176.870 -0.091 0.000 1.072 246 L CA 0.128 54.941 54.840 -0.046 0.000 0.819 246 L CB 0.115 42.167 42.059 -0.011 0.000 1.176 246 L HN 0.100 nan 8.230 nan 0.000 0.435 247 N N 2.722 121.343 118.700 -0.131 0.000 2.446 247 N HA 0.499 5.239 4.740 -0.000 0.000 0.272 247 N C 0.136 175.588 175.510 -0.096 0.000 1.127 247 N CA 0.235 53.216 53.050 -0.115 0.000 0.896 247 N CB 1.876 40.269 38.487 -0.158 0.000 1.658 247 N HN 0.695 nan 8.380 nan 0.000 0.483 248 G N 1.107 109.871 108.800 -0.059 0.000 2.179 248 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 248 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 248 G C -0.108 174.778 174.900 -0.024 0.000 1.010 248 G CA 0.950 46.026 45.100 -0.039 0.000 0.736 248 G HN 0.776 nan 8.290 nan 0.000 0.513 249 E N -0.717 119.472 120.200 -0.019 0.000 2.299 249 E HA 0.711 5.061 4.350 -0.000 0.000 0.265 249 E C -0.333 176.280 176.600 0.021 0.000 0.911 249 E CA -0.809 55.589 56.400 -0.004 0.000 0.789 249 E CB 2.107 31.796 29.700 -0.018 0.000 1.246 249 E HN 0.386 nan 8.360 nan 0.000 0.427 250 V N 4.278 124.220 119.914 0.046 0.000 2.459 250 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 250 V C -0.210 175.923 176.094 0.065 0.000 1.029 250 V CA -0.605 61.746 62.300 0.086 0.000 0.874 250 V CB 1.272 33.206 31.823 0.186 0.000 0.985 250 V HN 0.629 nan 8.190 nan 0.000 0.438 251 I N 4.873 125.483 120.570 0.066 0.000 2.389 251 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 251 I C 0.234 176.402 176.117 0.085 0.000 0.999 251 I CA -0.613 60.717 61.300 0.049 0.000 1.129 251 I CB 1.614 39.629 38.000 0.025 0.000 1.288 251 I HN 0.495 nan 8.210 nan 0.000 0.444 252 R N 5.195 125.742 120.500 0.079 0.000 2.389 252 R HA 0.379 4.719 4.340 -0.000 0.000 0.295 252 R C -0.770 175.604 176.300 0.124 0.000 1.075 252 R CA -0.513 55.656 56.100 0.114 0.000 1.005 252 R CB 0.813 31.157 30.300 0.074 0.000 0.987 252 R HN 0.355 nan 8.270 nan 0.000 0.452 253 L N 4.453 125.785 121.223 0.182 0.000 2.433 253 L HA 0.276 4.616 4.340 -0.000 0.000 0.256 253 L C -0.891 176.156 176.870 0.295 0.000 1.063 253 L CA 0.074 55.051 54.840 0.228 0.000 0.922 253 L CB 0.888 43.107 42.059 0.265 0.000 1.238 253 L HN 0.741 nan 8.230 nan 0.000 0.466 254 D N 1.222 121.720 120.400 0.164 0.000 2.583 254 D HA 0.190 4.830 4.640 -0.000 0.000 0.282 254 D C 0.987 177.298 176.300 0.018 0.000 1.485 254 D CA 0.349 54.416 54.000 0.112 0.000 0.834 254 D CB -0.118 40.759 40.800 0.129 0.000 1.258 254 D HN 0.584 nan 8.370 nan 0.000 0.470 255 G N 0.800 109.598 108.800 -0.003 0.000 2.168 255 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.257 255 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.257 255 G C 1.099 176.003 174.900 0.007 0.000 0.997 255 G CA 1.057 46.132 45.100 -0.041 0.000 0.708 255 G HN 1.508 nan 8.290 nan 0.000 0.520 256 A N -2.313 120.525 122.820 0.029 0.000 2.952 256 A HA -0.232 4.088 4.320 -0.000 0.000 0.252 256 A C 0.912 178.510 177.584 0.025 0.000 1.323 256 A CA 1.590 53.648 52.037 0.034 0.000 0.957 256 A CB -1.959 17.069 19.000 0.048 0.000 1.130 256 A HN 2.025 nan 8.150 nan 0.000 0.799 257 I N 0.125 120.706 120.570 0.018 0.000 2.836 257 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 257 I C 0.432 176.566 176.117 0.030 0.000 1.174 257 I CA -0.135 61.172 61.300 0.011 0.000 1.405 257 I CB 0.310 38.308 38.000 -0.003 0.000 1.385 257 I HN 0.344 nan 8.210 nan 0.000 0.594 258 R N 7.467 127.982 120.500 0.025 0.000 2.502 258 R HA 0.411 4.751 4.340 -0.000 0.000 0.300 258 R C -1.163 175.160 176.300 0.040 0.000 0.984 258 R CA -0.896 55.229 56.100 0.042 0.000 0.882 258 R CB 1.768 32.089 30.300 0.035 0.000 1.180 258 R HN 0.537 nan 8.270 nan 0.000 0.444 259 M N 3.250 122.885 119.600 0.058 0.000 2.185 259 M HA 0.178 4.658 4.480 -0.000 0.000 0.357 259 M C 0.905 177.236 176.300 0.052 0.000 1.260 259 M CA -0.134 55.196 55.300 0.049 0.000 1.124 259 M CB 0.617 33.257 32.600 0.067 0.000 1.600 259 M HN 0.424 nan 8.290 nan 0.000 0.467 260 Q N 3.458 123.284 119.800 0.045 0.000 2.249 260 Q HA 0.578 4.918 4.340 -0.000 0.000 0.226 260 Q C -2.498 173.541 176.000 0.064 0.000 0.983 260 Q CA -1.691 54.145 55.803 0.055 0.000 0.930 260 Q CB -0.351 28.423 28.738 0.060 0.000 1.193 260 Q HN 0.331 nan 8.270 nan 0.000 0.508 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.136 63.100 0.059 0.000 0.800 261 P CB 0.000 31.730 31.700 0.050 0.000 0.726