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 1mly_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMDGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGKALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N -0.752 113.796 114.554 -0.010 0.000 2.936 2 T HA 0.548 4.892 4.350 -0.010 0.000 0.282 2 T C 1.103 175.805 174.700 0.003 0.000 1.003 2 T CA 0.123 62.220 62.100 -0.005 0.000 1.005 2 T CB 1.303 70.167 68.868 -0.007 0.000 1.097 2 T HN 0.845 nan 8.240 nan 0.000 0.532 3 T N -1.898 112.658 114.554 0.003 0.000 2.915 3 T HA -0.138 4.206 4.350 -0.010 0.000 0.269 3 T C 1.449 176.164 174.700 0.024 0.000 1.071 3 T CA 1.673 63.777 62.100 0.007 0.000 1.132 3 T CB -0.777 68.092 68.868 0.002 0.000 0.878 3 T HN 0.755 nan 8.240 nan 0.000 0.479 4 D N 1.480 121.896 120.400 0.027 0.000 2.144 4 D HA -0.130 4.504 4.640 -0.010 0.000 0.199 4 D C 1.747 178.095 176.300 0.080 0.000 0.984 4 D CA 1.166 55.195 54.000 0.048 0.000 0.834 4 D CB -0.366 40.453 40.800 0.031 0.000 0.955 4 D HN 0.277 nan 8.370 nan 0.000 0.465 5 D N -0.066 120.365 120.400 0.051 0.000 2.123 5 D HA -0.138 4.496 4.640 -0.010 0.000 0.196 5 D C 2.239 178.612 176.300 0.123 0.000 0.992 5 D CA 0.703 54.746 54.000 0.071 0.000 0.833 5 D CB -0.268 40.547 40.800 0.026 0.000 0.954 5 D HN 0.351 nan 8.370 nan 0.000 0.455 6 L N 0.496 121.761 121.223 0.071 0.000 2.093 6 L HA -0.104 4.230 4.340 -0.010 0.000 0.208 6 L C 2.544 179.455 176.870 0.069 0.000 1.085 6 L CA 0.946 55.817 54.840 0.050 0.000 0.755 6 L CB -0.461 41.596 42.059 -0.002 0.000 0.904 6 L HN -0.028 nan 8.230 nan 0.000 0.435 7 A N 0.084 122.955 122.820 0.086 0.000 1.902 7 A HA -0.255 4.059 4.320 -0.010 0.000 0.217 7 A C 2.178 179.853 177.584 0.151 0.000 1.181 7 A CA 1.390 53.480 52.037 0.089 0.000 0.623 7 A CB -0.779 18.274 19.000 0.088 0.000 0.818 7 A HN 0.378 nan 8.150 nan 0.000 0.443 8 F N 1.126 121.129 119.950 0.089 0.000 2.102 8 F HA -0.199 4.322 4.527 -0.010 0.000 0.298 8 F C 1.908 177.818 175.800 0.184 0.000 1.105 8 F CA 2.211 60.310 58.000 0.165 0.000 1.239 8 F CB -0.424 38.611 39.000 0.059 0.000 0.991 8 F HN 0.427 nan 8.300 nan 0.000 0.474 9 D N -0.503 120.042 120.400 0.242 0.000 2.104 9 D HA -0.297 4.337 4.640 -0.010 0.000 0.194 9 D C 2.251 178.580 176.300 0.049 0.000 0.994 9 D CA 1.730 55.831 54.000 0.167 0.000 0.830 9 D CB -0.376 40.543 40.800 0.198 0.000 0.959 9 D HN 0.508 nan 8.370 nan 0.000 0.452 10 Q N -0.476 119.329 119.800 0.009 0.000 2.096 10 Q HA -0.220 4.114 4.340 -0.010 0.000 0.204 10 Q C 2.180 178.121 176.000 -0.098 0.000 0.982 10 Q CA 1.396 57.174 55.803 -0.042 0.000 0.850 10 Q CB -0.008 28.703 28.738 -0.045 0.000 0.901 10 Q HN 0.117 nan 8.270 nan 0.000 0.422 11 R N -1.643 118.753 120.500 -0.173 0.000 2.223 11 R HA 0.018 4.353 4.340 -0.010 0.000 0.198 11 R C 1.050 176.967 176.300 -0.638 0.000 0.984 11 R CA 1.002 56.877 56.100 -0.375 0.000 1.018 11 R CB 0.397 30.451 30.300 -0.410 0.000 0.945 11 R HN 0.380 nan 8.270 nan 0.000 0.479 12 H N -1.750 117.089 119.070 -0.385 0.000 3.360 12 H HA 0.277 4.827 4.556 -0.010 0.000 0.262 12 H C -0.301 174.868 175.328 -0.266 0.000 1.149 12 H CA -0.012 55.767 56.048 -0.448 0.000 1.181 12 H CB 1.251 30.405 29.762 -1.014 0.000 1.564 12 H HN 0.027 nan 8.280 nan 0.000 0.565 13 I N 2.524 123.057 120.570 -0.061 0.000 2.382 13 I HA 0.131 4.295 4.170 -0.010 0.000 0.285 13 I C -0.634 175.524 176.117 0.069 0.000 1.007 13 I CA -0.851 60.460 61.300 0.020 0.000 1.142 13 I CB 2.001 40.052 38.000 0.085 0.000 1.289 13 I HN -0.200 nan 8.210 nan 0.000 0.453 14 L N 6.877 128.105 121.223 0.010 0.000 2.426 14 L HA 0.233 4.567 4.340 -0.010 0.000 0.271 14 L C 0.394 177.256 176.870 -0.015 0.000 1.169 14 L CA 0.580 55.441 54.840 0.035 0.000 0.836 14 L CB -0.074 41.980 42.059 -0.008 0.000 1.112 14 L HN 0.466 nan 8.230 nan 0.000 0.465 15 H N 1.851 120.936 119.070 0.026 0.000 2.710 15 H HA 0.416 4.966 4.556 -0.010 0.000 0.361 15 H C -2.088 173.280 175.328 0.067 0.000 1.175 15 H CA -1.849 54.237 56.048 0.064 0.000 1.206 15 H CB 1.598 31.412 29.762 0.087 0.000 1.750 15 H HN 0.382 nan 8.280 nan 0.000 0.553 16 P HA -0.023 nan 4.420 nan 0.000 0.267 16 P C -0.749 176.701 177.300 0.249 0.000 1.209 16 P CA 0.194 63.402 63.100 0.179 0.000 0.763 16 P CB -0.279 31.609 31.700 0.313 0.000 0.816 17 Y N -0.633 119.717 120.300 0.083 0.000 3.001 17 Y HA -0.228 4.315 4.550 -0.010 0.000 0.207 17 Y C 0.765 176.727 175.900 0.103 0.000 1.231 17 Y CA 1.261 59.408 58.100 0.077 0.000 1.024 17 Y CB -2.258 36.215 38.460 0.022 0.000 1.267 17 Y HN 0.394 nan 8.280 nan 0.000 0.501 18 T N -0.695 113.963 114.554 0.174 0.000 2.923 18 T HA 0.532 4.876 4.350 -0.010 0.000 0.311 18 T C -0.444 174.314 174.700 0.097 0.000 1.183 18 T CA -0.157 62.033 62.100 0.150 0.000 1.020 18 T CB 1.567 70.530 68.868 0.158 0.000 1.165 18 T HN 0.283 nan 8.240 nan 0.000 0.482 19 S N 3.414 119.160 115.700 0.077 0.000 2.562 19 S HA 0.237 4.701 4.470 -0.010 0.000 0.281 19 S C 1.317 175.933 174.600 0.026 0.000 1.333 19 S CA -0.528 57.700 58.200 0.047 0.000 1.052 19 S CB 0.335 63.559 63.200 0.040 0.000 0.884 19 S HN 0.672 nan 8.310 nan 0.000 0.506 20 M N 3.309 122.914 119.600 0.009 0.000 2.510 20 M HA 0.042 4.516 4.480 -0.010 0.000 0.256 20 M C 1.903 178.185 176.300 -0.030 0.000 1.132 20 M CA 0.934 56.225 55.300 -0.015 0.000 1.105 20 M CB -1.228 31.355 32.600 -0.027 0.000 1.375 20 M HN 0.916 nan 8.290 nan 0.000 0.477 21 T N -4.008 110.535 114.554 -0.018 0.000 3.040 21 T HA 0.138 4.482 4.350 -0.010 0.000 0.252 21 T C 1.173 175.864 174.700 -0.016 0.000 1.064 21 T CA 0.257 62.344 62.100 -0.022 0.000 1.110 21 T CB 0.036 68.894 68.868 -0.016 0.000 0.921 21 T HN 0.079 nan 8.240 nan 0.000 0.480 22 S N 2.898 118.595 115.700 -0.005 0.000 2.256 22 S HA 0.420 4.884 4.470 -0.010 0.000 0.210 22 S C -2.625 171.976 174.600 0.001 0.000 1.329 22 S CA -1.075 57.124 58.200 -0.000 0.000 1.267 22 S CB 0.138 63.343 63.200 0.009 0.000 1.086 22 S HN 0.328 nan 8.310 nan 0.000 0.468 23 P HA 0.040 nan 4.420 nan 0.000 0.263 23 P C -0.577 176.713 177.300 -0.017 0.000 1.175 23 P CA 0.229 63.318 63.100 -0.019 0.000 0.761 23 P CB 0.450 32.127 31.700 -0.039 0.000 0.794 24 L N 4.771 125.986 121.223 -0.014 0.000 2.334 24 L HA 0.459 4.793 4.340 -0.010 0.000 0.272 24 L C -1.903 174.935 176.870 -0.054 0.000 1.020 24 L CA -2.267 52.567 54.840 -0.011 0.000 0.812 24 L CB 1.024 43.099 42.059 0.027 0.000 1.264 24 L HN 0.227 nan 8.230 nan 0.000 0.439 25 P HA 0.107 nan 4.420 nan 0.000 0.268 25 P C -0.946 176.221 177.300 -0.221 0.000 1.205 25 P CA -0.228 62.759 63.100 -0.188 0.000 0.771 25 P CB 0.697 32.244 31.700 -0.256 0.000 0.858 26 V N 0.399 120.142 119.914 -0.284 0.000 2.815 26 V HA 0.552 4.666 4.120 -0.010 0.000 0.314 26 V C -1.150 174.739 176.094 -0.341 0.000 1.064 26 V CA -0.976 61.202 62.300 -0.202 0.000 0.952 26 V CB 1.427 33.118 31.823 -0.220 0.000 1.020 26 V HN 0.289 nan 8.190 nan 0.000 0.439 27 Y N 3.322 123.598 120.300 -0.040 0.000 2.328 27 Y HA 0.656 5.200 4.550 -0.010 0.000 0.337 27 Y C -2.007 173.811 175.900 -0.137 0.000 1.008 27 Y CA -2.352 55.702 58.100 -0.077 0.000 1.129 27 Y CB 1.453 39.867 38.460 -0.076 0.000 1.185 27 Y HN 0.555 nan 8.280 nan 0.000 0.476 28 P HA 0.202 nan 4.420 nan 0.000 0.282 28 P C -0.928 176.330 177.300 -0.070 0.000 1.262 28 P CA -0.156 62.923 63.100 -0.034 0.000 0.773 28 P CB 1.415 33.100 31.700 -0.024 0.000 0.879 29 V N 4.411 124.257 119.914 -0.113 0.000 2.417 29 V HA 0.120 4.234 4.120 -0.010 0.000 0.291 29 V C 1.529 177.553 176.094 -0.117 0.000 1.024 29 V CA -0.362 61.844 62.300 -0.157 0.000 0.861 29 V CB 1.708 33.382 31.823 -0.249 0.000 0.985 29 V HN 0.491 nan 8.190 nan 0.000 0.436 30 V N 1.742 121.592 119.914 -0.106 0.000 2.949 30 V HA 0.355 4.469 4.120 -0.010 0.000 0.245 30 V C 0.660 176.702 176.094 -0.086 0.000 1.086 30 V CA 1.061 63.313 62.300 -0.081 0.000 1.097 30 V CB 0.289 32.075 31.823 -0.062 0.000 0.762 30 V HN 0.869 nan 8.190 nan 0.000 0.470 31 S N -0.935 114.698 115.700 -0.111 0.000 2.672 31 S HA 0.902 5.366 4.470 -0.010 0.000 0.271 31 S C -0.792 173.708 174.600 -0.166 0.000 1.171 31 S CA -0.182 57.953 58.200 -0.108 0.000 0.817 31 S CB 1.557 64.713 63.200 -0.072 0.000 1.150 31 S HN 1.797 nan 8.310 nan 0.000 0.478 32 A N 0.471 123.200 122.820 -0.150 0.000 2.574 32 A HA 0.862 5.176 4.320 -0.010 0.000 0.297 32 A C -1.373 176.178 177.584 -0.055 0.000 1.062 32 A CA -0.657 51.244 52.037 -0.226 0.000 0.686 32 A CB 1.452 20.128 19.000 -0.540 0.000 1.285 32 A HN 1.218 nan 8.150 nan 0.000 0.403 33 E N 0.984 121.174 120.200 -0.016 0.000 2.375 33 E HA 0.607 4.951 4.350 -0.010 0.000 0.280 33 E C 0.455 177.117 176.600 0.104 0.000 0.972 33 E CA -0.641 55.800 56.400 0.069 0.000 0.782 33 E CB 1.160 30.871 29.700 0.019 0.000 1.229 33 E HN 2.226 nan 8.360 nan 0.000 0.439 34 G N 1.293 110.169 108.800 0.125 0.000 2.629 34 G HA2 -0.391 3.563 3.960 -0.010 0.000 0.313 34 G HA3 -0.391 3.563 3.960 -0.010 0.000 0.313 34 G C 0.494 175.513 174.900 0.198 0.000 1.217 34 G CA 0.412 45.581 45.100 0.116 0.000 0.994 34 G HN 0.805 nan 8.290 nan 0.000 0.549 35 C N 2.060 121.451 119.300 0.151 0.000 2.563 35 C HA 0.567 5.021 4.460 -0.010 0.000 0.307 35 C C 0.478 175.544 174.990 0.127 0.000 1.371 35 C CA -0.189 58.937 59.018 0.180 0.000 1.772 35 C CB -1.497 26.315 27.740 0.121 0.000 2.283 35 C HN 0.452 nan 8.230 nan 0.000 0.570 36 E N 0.445 120.685 120.200 0.067 0.000 2.238 36 E HA 0.555 4.899 4.350 -0.010 0.000 0.267 36 E C -1.033 175.451 176.600 -0.193 0.000 0.887 36 E CA -0.419 55.956 56.400 -0.042 0.000 0.769 36 E CB 1.871 31.550 29.700 -0.035 0.000 1.187 36 E HN 0.284 nan 8.360 nan 0.000 0.416 37 L N 3.252 124.330 121.223 -0.242 0.000 2.322 37 L HA 0.532 4.866 4.340 -0.010 0.000 0.279 37 L C -0.325 176.408 176.870 -0.227 0.000 1.036 37 L CA -0.780 53.852 54.840 -0.346 0.000 0.807 37 L CB 0.923 42.723 42.059 -0.431 0.000 1.226 37 L HN 0.417 nan 8.230 nan 0.000 0.433 38 I N 3.938 124.381 120.570 -0.211 0.000 2.355 38 I HA 0.309 4.473 4.170 -0.010 0.000 0.288 38 I C -0.000 176.034 176.117 -0.137 0.000 0.999 38 I CA -0.429 60.786 61.300 -0.142 0.000 1.163 38 I CB 1.415 39.350 38.000 -0.108 0.000 1.316 38 I HN 0.386 nan 8.210 nan 0.000 0.454 39 L N 4.230 125.387 121.223 -0.111 0.000 2.453 39 L HA 0.217 4.551 4.340 -0.010 0.000 0.261 39 L C 1.620 178.456 176.870 -0.056 0.000 1.179 39 L CA -0.057 54.733 54.840 -0.084 0.000 0.813 39 L CB 0.897 42.931 42.059 -0.043 0.000 1.110 39 L HN 0.638 nan 8.230 nan 0.000 0.466 40 S N 0.426 116.101 115.700 -0.042 0.000 2.400 40 S HA -0.173 4.291 4.470 -0.010 0.000 0.232 40 S C 1.112 175.699 174.600 -0.021 0.000 1.025 40 S CA 1.632 59.813 58.200 -0.032 0.000 0.993 40 S CB -0.383 62.802 63.200 -0.025 0.000 0.808 40 S HN 0.884 nan 8.310 nan 0.000 0.478 41 D N -0.177 120.216 120.400 -0.011 0.000 2.349 41 D HA 0.242 4.876 4.640 -0.010 0.000 0.224 41 D C 1.236 177.529 176.300 -0.012 0.000 1.029 41 D CA 0.754 54.751 54.000 -0.005 0.000 0.879 41 D CB -0.544 40.262 40.800 0.009 0.000 0.906 41 D HN 0.374 nan 8.370 nan 0.000 0.528 42 G N 0.044 108.830 108.800 -0.022 0.000 2.217 42 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.246 42 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.246 42 G C 0.359 175.241 174.900 -0.030 0.000 0.990 42 G CA -0.183 44.901 45.100 -0.027 0.000 0.627 42 G HN 0.436 nan 8.290 nan 0.000 0.522 43 R N 0.997 121.481 120.500 -0.027 0.000 2.489 43 R HA 0.409 4.743 4.340 -0.010 0.000 0.287 43 R C 0.485 176.755 176.300 -0.050 0.000 1.053 43 R CA 0.136 56.217 56.100 -0.032 0.000 1.036 43 R CB 0.325 30.610 30.300 -0.024 0.000 0.966 43 R HN 0.352 nan 8.270 nan 0.000 0.432 44 R N 3.464 123.935 120.500 -0.048 0.000 2.346 44 R HA 0.399 4.733 4.340 -0.010 0.000 0.311 44 R C -0.541 175.726 176.300 -0.056 0.000 0.983 44 R CA -0.582 55.483 56.100 -0.059 0.000 0.880 44 R CB 1.045 31.318 30.300 -0.046 0.000 1.100 44 R HN 0.333 nan 8.270 nan 0.000 0.453 45 L N 2.587 123.769 121.223 -0.068 0.000 2.341 45 L HA 0.433 4.767 4.340 -0.010 0.000 0.278 45 L C -0.254 176.601 176.870 -0.024 0.000 1.005 45 L CA -1.344 53.472 54.840 -0.040 0.000 0.818 45 L CB 2.116 44.161 42.059 -0.022 0.000 1.259 45 L HN 0.296 nan 8.230 nan 0.000 0.418 46 V N 1.381 121.291 119.914 -0.006 0.000 2.479 46 V HA -0.026 4.088 4.120 -0.010 0.000 0.281 46 V C 0.082 176.202 176.094 0.043 0.000 1.031 46 V CA 0.028 62.336 62.300 0.013 0.000 1.038 46 V CB 0.981 32.805 31.823 0.002 0.000 0.981 46 V HN 0.671 nan 8.190 nan 0.000 0.478 47 D N 4.336 124.783 120.400 0.078 0.000 2.325 47 D HA 0.317 4.951 4.640 -0.010 0.000 0.251 47 D C 1.008 177.377 176.300 0.114 0.000 1.196 47 D CA 0.306 54.391 54.000 0.142 0.000 0.866 47 D CB 1.486 42.414 40.800 0.212 0.000 1.101 47 D HN 0.579 nan 8.370 nan 0.000 0.476 48 G N 3.178 112.012 108.800 0.057 0.000 3.088 48 G HA2 -0.025 3.929 3.960 -0.010 0.000 0.217 48 G HA3 -0.025 3.929 3.960 -0.010 0.000 0.217 48 G C 0.956 175.876 174.900 0.034 0.000 1.159 48 G CA -0.017 45.077 45.100 -0.010 0.000 0.760 48 G HN 0.435 nan 8.290 nan 0.000 0.550 49 M N -0.240 119.428 119.600 0.114 0.000 2.379 49 M HA 0.261 4.736 4.480 -0.010 0.000 0.265 49 M C 1.390 177.860 176.300 0.284 0.000 1.095 49 M CA 0.029 55.438 55.300 0.181 0.000 1.075 49 M CB -0.176 32.474 32.600 0.084 0.000 1.443 49 M HN 0.091 nan 8.290 nan 0.000 0.519 50 S N 1.283 117.122 115.700 0.232 0.000 3.587 50 S HA -0.150 4.314 4.470 -0.010 0.000 0.337 50 S C 0.466 175.165 174.600 0.166 0.000 1.119 50 S CA 0.704 59.006 58.200 0.169 0.000 0.976 50 S CB -1.724 61.560 63.200 0.139 0.000 0.922 50 S HN 0.562 nan 8.310 nan 0.000 0.503 51 S N -0.673 115.133 115.700 0.177 0.000 3.628 51 S HA -0.199 4.265 4.470 -0.010 0.000 0.373 51 S C 0.056 174.702 174.600 0.077 0.000 0.968 51 S CA 0.979 59.213 58.200 0.057 0.000 1.215 51 S CB -1.460 61.816 63.200 0.128 0.000 0.912 51 S HN 0.952 nan 8.310 nan 0.000 0.495 52 W N -0.744 120.552 121.300 -0.007 0.000 5.071 52 W HA -0.213 4.441 4.660 -0.010 0.000 0.420 52 W C 0.316 176.613 176.519 -0.370 0.000 1.657 52 W CA 1.000 58.027 57.345 -0.529 0.000 0.895 52 W CB -2.704 26.343 29.460 -0.688 0.000 2.879 52 W HN 0.882 nan 8.180 nan 0.000 1.265 53 W N -3.767 117.698 121.300 0.275 0.000 0.780 53 W HA -0.390 4.263 4.660 -0.011 0.000 0.221 53 W C 1.768 178.320 176.519 0.054 0.000 0.931 53 W CA 2.109 59.554 57.345 0.166 0.000 0.348 53 W CB -2.523 27.047 29.460 0.183 0.000 1.927 53 W HN 0.341 nan 8.180 nan 0.000 1.236 54 A N 0.381 123.336 122.820 0.225 0.000 1.930 54 A HA 0.493 4.807 4.320 -0.010 0.000 0.215 54 A C 1.758 179.270 177.584 -0.121 0.000 1.176 54 A CA 1.810 53.878 52.037 0.052 0.000 0.632 54 A CB -0.774 18.256 19.000 0.050 0.000 0.819 54 A HN 0.824 nan 8.150 nan 0.000 0.445 55 A N 0.886 123.613 122.820 -0.155 0.000 3.074 55 A HA 0.416 4.730 4.320 -0.010 0.000 0.251 55 A C 1.262 178.599 177.584 -0.411 0.000 1.695 55 A CA 0.125 51.953 52.037 -0.347 0.000 1.343 55 A CB -1.366 17.284 19.000 -0.583 0.000 1.078 55 A HN 0.782 nan 8.150 nan 0.000 0.644 56 I N -2.946 117.284 120.570 -0.567 0.000 2.567 56 I HA -0.156 4.008 4.170 -0.010 0.000 0.257 56 I C 1.068 176.715 176.117 -0.784 0.000 1.184 56 I CA 1.250 61.999 61.300 -0.919 0.000 1.451 56 I CB -0.424 36.724 38.000 -1.420 0.000 1.089 56 I HN 0.461 nan 8.210 nan 0.000 0.441 57 H N 1.603 120.482 119.070 -0.318 0.000 2.520 57 H HA 0.437 4.987 4.556 -0.010 0.000 0.284 57 H C 1.437 176.730 175.328 -0.059 0.000 1.037 57 H CA 0.361 56.321 56.048 -0.147 0.000 1.168 57 H CB -0.072 29.542 29.762 -0.246 0.000 1.497 57 H HN 0.552 nan 8.280 nan 0.000 0.547 58 G N 0.824 109.533 108.800 -0.151 0.000 2.553 58 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.242 58 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.242 58 G C -1.011 173.632 174.900 -0.429 0.000 1.277 58 G CA -0.310 44.655 45.100 -0.225 0.000 0.910 58 G HN 0.336 nan 8.290 nan 0.000 0.576 59 Y N 0.042 120.378 120.300 0.061 0.000 2.524 59 Y HA 0.661 5.205 4.550 -0.009 0.000 0.344 59 Y C 1.096 177.024 175.900 0.047 0.000 1.012 59 Y CA -0.313 57.811 58.100 0.039 0.000 1.068 59 Y CB 1.656 40.115 38.460 -0.001 0.000 1.249 59 Y HN 0.713 nan 8.280 nan 0.000 0.468 60 N N 1.628 120.443 118.700 0.191 0.000 2.714 60 N HA -0.262 4.472 4.740 -0.010 0.000 0.252 60 N C -0.780 174.786 175.510 0.092 0.000 1.014 60 N CA 0.510 53.627 53.050 0.112 0.000 0.735 60 N CB -0.959 37.575 38.487 0.077 0.000 0.924 60 N HN 0.706 nan 8.380 nan 0.000 0.540 61 H N 0.861 119.944 119.070 0.022 0.000 2.767 61 H HA 0.116 4.666 4.556 -0.009 0.000 0.316 61 H C -1.328 173.993 175.328 -0.011 0.000 1.059 61 H CA -1.122 54.927 56.048 0.002 0.000 1.461 61 H CB 1.254 31.007 29.762 -0.015 0.000 1.475 61 H HN 0.121 nan 8.280 nan 0.000 0.531 62 P HA -0.169 nan 4.420 nan 0.000 0.216 62 P C 1.217 178.585 177.300 0.114 0.000 1.153 62 P CA 1.354 64.462 63.100 0.015 0.000 0.858 62 P CB 0.376 32.034 31.700 -0.071 0.000 0.789 63 Q N -0.798 119.169 119.800 0.278 0.000 2.079 63 Q HA -0.064 4.270 4.340 -0.010 0.000 0.200 63 Q C 2.373 178.408 176.000 0.059 0.000 0.974 63 Q CA 1.082 56.976 55.803 0.152 0.000 0.840 63 Q CB -0.545 28.272 28.738 0.131 0.000 0.898 63 Q HN 0.263 nan 8.270 nan 0.000 0.430 64 L N 0.531 121.788 121.223 0.057 0.000 2.027 64 L HA -0.189 4.145 4.340 -0.010 0.000 0.206 64 L C 1.943 178.822 176.870 0.015 0.000 1.074 64 L CA 0.764 55.593 54.840 -0.019 0.000 0.745 64 L CB -0.538 41.496 42.059 -0.041 0.000 0.898 64 L HN 0.227 nan 8.230 nan 0.000 0.433 65 N N 0.580 119.309 118.700 0.047 0.000 2.069 65 N HA -0.177 4.557 4.740 -0.010 0.000 0.191 65 N C 1.878 177.398 175.510 0.018 0.000 1.031 65 N CA 1.736 54.804 53.050 0.031 0.000 0.852 65 N CB -0.437 38.071 38.487 0.036 0.000 1.018 65 N HN 0.320 nan 8.380 nan 0.000 0.423 66 A N 0.592 123.425 122.820 0.021 0.000 1.902 66 A HA 0.056 4.370 4.320 -0.010 0.000 0.217 66 A C 2.307 179.894 177.584 0.006 0.000 1.181 66 A CA 1.920 53.964 52.037 0.012 0.000 0.623 66 A CB -0.905 18.104 19.000 0.014 0.000 0.818 66 A HN 0.325 nan 8.150 nan 0.000 0.443 67 A N -0.558 122.263 122.820 0.002 0.000 1.933 67 A HA -0.098 4.216 4.320 -0.010 0.000 0.218 67 A C 2.257 179.837 177.584 -0.006 0.000 1.175 67 A CA 1.774 53.808 52.037 -0.005 0.000 0.628 67 A CB -0.514 18.476 19.000 -0.016 0.000 0.814 67 A HN 0.539 nan 8.150 nan 0.000 0.444 68 M N -0.793 118.803 119.600 -0.006 0.000 2.132 68 M HA -0.127 4.347 4.480 -0.010 0.000 0.263 68 M C 2.125 178.423 176.300 -0.005 0.000 1.065 68 M CA 1.577 56.873 55.300 -0.007 0.000 1.122 68 M CB -0.334 32.262 32.600 -0.007 0.000 1.365 68 M HN 0.301 nan 8.290 nan 0.000 0.411 69 K N -0.214 120.185 120.400 -0.002 0.000 2.057 69 K HA -0.074 4.240 4.320 -0.010 0.000 0.207 69 K C 2.148 178.747 176.600 -0.002 0.000 1.049 69 K CA 1.472 57.758 56.287 -0.001 0.000 0.931 69 K CB -0.174 32.326 32.500 0.001 0.000 0.714 69 K HN 0.183 nan 8.250 nan 0.000 0.440 70 S N 1.048 116.748 115.700 -0.001 0.000 2.368 70 S HA -0.174 4.290 4.470 -0.010 0.000 0.224 70 S C 1.956 176.554 174.600 -0.004 0.000 1.029 70 S CA 1.217 59.416 58.200 -0.001 0.000 0.988 70 S CB -0.136 63.064 63.200 0.001 0.000 0.838 70 S HN 0.240 nan 8.310 nan 0.000 0.462 71 Q N 1.326 121.122 119.800 -0.006 0.000 2.119 71 Q HA 0.076 4.410 4.340 -0.010 0.000 0.201 71 Q C 1.805 177.797 176.000 -0.013 0.000 0.972 71 Q CA 1.315 57.111 55.803 -0.012 0.000 0.847 71 Q CB -0.515 28.214 28.738 -0.016 0.000 0.903 71 Q HN 0.577 nan 8.270 nan 0.000 0.433 72 I N 0.610 121.176 120.570 -0.008 0.000 2.264 72 I HA -0.292 3.872 4.170 -0.010 0.000 0.248 72 I C 1.420 177.535 176.117 -0.004 0.000 1.111 72 I CA 1.379 62.676 61.300 -0.004 0.000 1.382 72 I CB -0.317 37.682 38.000 -0.002 0.000 1.060 72 I HN 0.195 nan 8.210 nan 0.000 0.418 73 D N 0.882 121.279 120.400 -0.004 0.000 2.144 73 D HA -0.128 4.506 4.640 -0.010 0.000 0.199 73 D C 2.168 178.466 176.300 -0.005 0.000 0.984 73 D CA 1.517 55.515 54.000 -0.003 0.000 0.834 73 D CB -0.069 40.730 40.800 -0.002 0.000 0.955 73 D HN 0.387 nan 8.370 nan 0.000 0.465 74 A N 0.367 123.182 122.820 -0.008 0.000 1.835 74 A HA 0.179 4.493 4.320 -0.010 0.000 0.213 74 A C 1.055 178.628 177.584 -0.019 0.000 1.210 74 A CA 1.200 53.230 52.037 -0.012 0.000 0.605 74 A CB -0.045 18.947 19.000 -0.013 0.000 0.860 74 A HN 0.337 nan 8.150 nan 0.000 0.447 75 M N -3.413 116.170 119.600 -0.028 0.000 2.342 75 M HA 0.331 4.805 4.480 -0.010 0.000 0.260 75 M C 0.026 176.309 176.300 -0.028 0.000 1.023 75 M CA 0.118 55.400 55.300 -0.031 0.000 0.919 75 M CB 1.241 33.806 32.600 -0.058 0.000 2.048 75 M HN -0.032 nan 8.290 nan 0.000 0.479 76 S N 0.682 116.388 115.700 0.011 0.000 2.368 76 S HA -0.022 4.443 4.470 -0.010 0.000 0.224 76 S C 0.195 174.852 174.600 0.095 0.000 1.029 76 S CA 1.714 59.936 58.200 0.037 0.000 0.988 76 S CB -0.025 63.206 63.200 0.051 0.000 0.838 76 S HN 0.882 nan 8.310 nan 0.000 0.462 77 H N -1.315 117.748 119.070 -0.010 0.000 3.046 77 H HA 0.677 5.227 4.556 -0.009 0.000 0.363 77 H C -1.551 173.772 175.328 -0.009 0.000 1.203 77 H CA -0.304 55.749 56.048 0.008 0.000 1.169 77 H CB 1.806 31.652 29.762 0.140 0.000 1.851 77 H HN 0.049 nan 8.280 nan 0.000 0.546 78 V N 5.708 125.090 119.914 -0.887 0.000 3.012 78 V HA 0.369 4.483 4.120 -0.010 0.000 0.307 78 V C -0.293 175.363 176.094 -0.729 0.000 1.166 78 V CA -0.888 61.061 62.300 -0.585 0.000 0.974 78 V CB 1.914 33.603 31.823 -0.224 0.000 1.040 78 V HN 1.022 nan 8.190 nan 0.000 0.428 79 M N 3.579 122.990 119.600 -0.314 0.000 2.240 79 M HA 0.339 4.813 4.480 -0.010 0.000 0.317 79 M C -0.299 176.083 176.300 0.138 0.000 1.087 79 M CA 0.704 55.972 55.300 -0.053 0.000 1.176 79 M CB 0.176 32.773 32.600 -0.005 0.000 1.439 79 M HN 0.593 nan 8.290 nan 0.000 0.452 80 F N 0.634 120.576 119.950 -0.014 0.000 2.653 80 F HA 0.450 4.980 4.527 0.006 0.000 0.304 80 F C 0.874 176.660 175.800 -0.023 0.000 1.092 80 F CA -0.926 57.071 58.000 -0.005 0.000 1.279 80 F CB 0.213 39.214 39.000 0.001 0.000 1.044 80 F HN 0.762 nan 8.300 nan 0.000 0.564 81 G N -0.330 108.504 108.800 0.057 0.000 2.391 81 G HA2 0.419 4.373 3.960 -0.010 0.000 0.305 81 G HA3 0.419 4.373 3.960 -0.010 0.000 0.305 81 G C 1.024 175.890 174.900 -0.057 0.000 1.072 81 G CA 0.132 45.221 45.100 -0.018 0.000 1.016 81 G HN 0.662 nan 8.290 nan 0.000 0.418 82 G N 1.600 110.335 108.800 -0.108 0.000 2.162 82 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.260 82 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.260 82 G C 0.247 175.085 174.900 -0.103 0.000 0.976 82 G CA 0.559 45.601 45.100 -0.096 0.000 0.655 82 G HN 0.770 nan 8.290 nan 0.000 0.533 83 I N -0.322 120.165 120.570 -0.139 0.000 2.730 83 I HA 0.679 4.843 4.170 -0.010 0.000 0.298 83 I C 0.065 176.065 176.117 -0.195 0.000 1.089 83 I CA -0.685 60.562 61.300 -0.089 0.000 1.041 83 I CB 2.577 40.588 38.000 0.019 0.000 1.235 83 I HN 0.123 nan 8.210 nan 0.000 0.423 84 T N 2.710 117.201 114.554 -0.104 0.000 2.838 84 T HA 0.739 5.083 4.350 -0.010 0.000 0.292 84 T C -1.595 173.147 174.700 0.070 0.000 1.113 84 T CA -0.453 61.566 62.100 -0.134 0.000 1.008 84 T CB 1.360 70.095 68.868 -0.221 0.000 1.259 84 T HN 0.823 nan 8.240 nan 0.000 0.520 85 H N -1.111 118.054 119.070 0.159 0.000 3.014 85 H HA 0.774 5.326 4.556 -0.005 0.000 0.337 85 H C 0.791 176.171 175.328 0.087 0.000 1.320 85 H CA -0.388 55.720 56.048 0.100 0.000 1.128 85 H CB 0.801 30.617 29.762 0.089 0.000 1.862 85 H HN 0.599 nan 8.280 nan 0.000 0.536 86 A N 0.632 123.582 122.820 0.217 0.000 1.883 86 A HA -0.017 4.297 4.320 -0.010 0.000 0.217 86 A C -0.589 177.084 177.584 0.149 0.000 1.186 86 A CA 1.939 54.055 52.037 0.133 0.000 0.624 86 A CB -1.824 17.232 19.000 0.093 0.000 0.822 86 A HN 0.691 nan 8.150 nan 0.000 0.444 87 P HA -0.135 nan 4.420 nan 0.000 0.215 87 P C 1.746 179.139 177.300 0.156 0.000 1.153 87 P CA 2.004 65.211 63.100 0.179 0.000 0.853 87 P CB -0.133 31.672 31.700 0.175 0.000 0.788 88 A N -0.865 122.057 122.820 0.171 0.000 1.902 88 A HA -0.168 4.146 4.320 -0.010 0.000 0.217 88 A C 2.235 179.834 177.584 0.025 0.000 1.181 88 A CA 1.438 53.467 52.037 -0.013 0.000 0.623 88 A CB -1.595 17.234 19.000 -0.285 0.000 0.818 88 A HN 0.102 nan 8.150 nan 0.000 0.443 89 I N -0.707 119.880 120.570 0.028 0.000 2.202 89 I HA -0.252 3.912 4.170 -0.010 0.000 0.242 89 I C 2.596 178.737 176.117 0.040 0.000 1.091 89 I CA 1.778 63.097 61.300 0.032 0.000 1.368 89 I CB -0.315 37.700 38.000 0.024 0.000 1.058 89 I HN 0.537 nan 8.210 nan 0.000 0.410 90 E N 1.011 121.239 120.200 0.047 0.000 2.085 90 E HA -0.290 4.054 4.350 -0.010 0.000 0.194 90 E C 2.237 178.865 176.600 0.046 0.000 0.994 90 E CA 1.451 57.877 56.400 0.044 0.000 0.801 90 E CB -0.052 29.674 29.700 0.044 0.000 0.743 90 E HN 0.301 nan 8.360 nan 0.000 0.453 91 L N 0.773 122.024 121.223 0.047 0.000 2.017 91 L HA -0.170 4.164 4.340 -0.010 0.000 0.208 91 L C 2.332 179.237 176.870 0.059 0.000 1.073 91 L CA 1.777 56.645 54.840 0.048 0.000 0.745 91 L CB -0.797 41.285 42.059 0.038 0.000 0.894 91 L HN 0.308 nan 8.230 nan 0.000 0.432 92 C N -0.392 118.939 119.300 0.052 0.000 2.440 92 C HA -0.087 4.367 4.460 -0.010 0.000 0.278 92 C C 2.782 177.802 174.990 0.051 0.000 1.295 92 C CA 0.602 59.652 59.018 0.053 0.000 1.738 92 C CB -1.051 26.719 27.740 0.050 0.000 1.987 92 C HN 0.505 nan 8.230 nan 0.000 0.492 93 R N 1.015 121.543 120.500 0.046 0.000 2.083 93 R HA -0.146 4.188 4.340 -0.010 0.000 0.237 93 R C 2.289 178.623 176.300 0.057 0.000 1.137 93 R CA 1.423 57.550 56.100 0.044 0.000 0.951 93 R CB -0.261 30.062 30.300 0.040 0.000 0.851 93 R HN 0.594 nan 8.270 nan 0.000 0.434 94 K N 0.505 120.946 120.400 0.068 0.000 2.026 94 K HA -0.108 4.206 4.320 -0.010 0.000 0.208 94 K C 2.197 178.870 176.600 0.121 0.000 1.048 94 K CA 1.152 57.494 56.287 0.091 0.000 0.929 94 K CB -0.149 32.406 32.500 0.091 0.000 0.713 94 K HN 0.143 nan 8.250 nan 0.000 0.439 95 L N 0.579 121.874 121.223 0.120 0.000 2.046 95 L HA -0.193 4.141 4.340 -0.010 0.000 0.208 95 L C 2.368 179.281 176.870 0.071 0.000 1.077 95 L CA 0.929 55.849 54.840 0.133 0.000 0.747 95 L CB -0.432 41.697 42.059 0.118 0.000 0.896 95 L HN 0.002 nan 8.230 nan 0.000 0.432 96 V N -0.033 119.910 119.914 0.049 0.000 2.358 96 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 96 V C 2.704 178.816 176.094 0.031 0.000 1.047 96 V CA 1.809 64.122 62.300 0.021 0.000 1.035 96 V CB -0.792 31.042 31.823 0.019 0.000 0.658 96 V HN 0.478 nan 8.190 nan 0.000 0.452 97 A N 0.737 123.590 122.820 0.054 0.000 1.930 97 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 97 A C 2.237 179.873 177.584 0.086 0.000 1.175 97 A CA 2.082 54.156 52.037 0.061 0.000 0.627 97 A CB -0.444 18.595 19.000 0.065 0.000 0.815 97 A HN 0.663 nan 8.150 nan 0.000 0.443 98 M N -0.471 119.206 119.600 0.129 0.000 2.558 98 M HA 0.080 4.554 4.480 -0.010 0.000 0.255 98 M C 0.672 177.108 176.300 0.227 0.000 1.113 98 M CA 1.082 56.505 55.300 0.204 0.000 1.097 98 M CB -0.722 32.054 32.600 0.292 0.000 1.426 98 M HN 0.310 nan 8.290 nan 0.000 0.488 99 T N -0.753 113.838 114.554 0.060 0.000 2.936 99 T HA 0.626 4.970 4.350 -0.010 0.000 0.282 99 T C -2.722 171.943 174.700 -0.058 0.000 1.003 99 T CA -1.845 60.186 62.100 -0.116 0.000 1.005 99 T CB 0.732 69.420 68.868 -0.300 0.000 1.097 99 T HN -0.022 nan 8.240 nan 0.000 0.532 100 P HA 0.016 nan 4.420 nan 0.000 0.266 100 P C 1.078 178.352 177.300 -0.044 0.000 1.186 100 P CA -0.126 62.944 63.100 -0.050 0.000 0.767 100 P CB 0.402 32.061 31.700 -0.068 0.000 0.820 101 Q N 3.593 123.379 119.800 -0.024 0.000 2.096 101 Q HA -0.196 4.138 4.340 -0.010 0.000 0.208 101 Q C -0.773 175.210 176.000 -0.028 0.000 0.993 101 Q CA 2.604 58.396 55.803 -0.018 0.000 0.862 101 Q CB -1.817 26.915 28.738 -0.010 0.000 0.915 101 Q HN 0.424 nan 8.270 nan 0.000 0.416 102 P HA -0.054 nan 4.420 nan 0.000 0.220 102 P C -0.012 177.254 177.300 -0.056 0.000 1.148 102 P CA 0.783 63.857 63.100 -0.044 0.000 0.803 102 P CB -0.120 31.551 31.700 -0.049 0.000 0.782 103 L N 1.239 122.421 121.223 -0.069 0.000 2.363 103 L HA 0.125 4.459 4.340 -0.010 0.000 0.286 103 L C 1.196 178.031 176.870 -0.058 0.000 1.106 103 L CA 0.244 55.035 54.840 -0.082 0.000 0.859 103 L CB -0.213 41.774 42.059 -0.119 0.000 1.223 103 L HN 0.129 nan 8.230 nan 0.000 0.446 104 E N 0.675 120.848 120.200 -0.045 0.000 2.743 104 E HA 0.176 4.520 4.350 -0.010 0.000 0.222 104 E C -0.479 176.112 176.600 -0.015 0.000 0.959 104 E CA -0.370 56.016 56.400 -0.024 0.000 1.198 104 E CB 0.492 30.181 29.700 -0.018 0.000 1.100 104 E HN 0.406 nan 8.360 nan 0.000 0.518 105 C N 1.497 120.784 119.300 -0.021 0.000 2.345 105 C HA 0.673 5.127 4.460 -0.010 0.000 0.323 105 C C -0.156 174.841 174.990 0.012 0.000 1.276 105 C CA -0.697 58.319 59.018 -0.004 0.000 1.543 105 C CB 1.168 28.899 27.740 -0.015 0.000 2.211 105 C HN 0.233 nan 8.230 nan 0.000 0.493 106 V N 3.357 123.299 119.914 0.046 0.000 2.448 106 V HA 0.444 4.559 4.120 -0.010 0.000 0.295 106 V C -0.711 175.465 176.094 0.137 0.000 1.025 106 V CA -0.394 61.951 62.300 0.074 0.000 0.859 106 V CB 1.480 33.339 31.823 0.060 0.000 0.988 106 V HN 0.736 nan 8.190 nan 0.000 0.431 107 F N 5.790 125.756 119.950 0.028 0.000 2.347 107 F HA 0.616 5.135 4.527 -0.014 0.000 0.366 107 F C -0.203 175.644 175.800 0.078 0.000 1.107 107 F CA -0.585 57.462 58.000 0.079 0.000 1.058 107 F CB 0.775 39.812 39.000 0.062 0.000 1.236 107 F HN 0.337 nan 8.300 nan 0.000 0.456 108 L N 5.832 126.982 121.223 -0.121 0.000 2.397 108 L HA 0.689 5.023 4.340 -0.010 0.000 0.271 108 L C 0.258 177.130 176.870 0.004 0.000 1.148 108 L CA -0.246 54.568 54.840 -0.043 0.000 0.825 108 L CB 0.888 42.864 42.059 -0.138 0.000 1.117 108 L HN 0.773 nan 8.230 nan 0.000 0.456 109 A N 1.677 124.578 122.820 0.134 0.000 2.535 109 A HA 0.455 4.770 4.320 -0.010 0.000 0.296 109 A C -0.282 177.382 177.584 0.133 0.000 1.248 109 A CA -0.547 51.613 52.037 0.205 0.000 0.686 109 A CB 0.991 20.189 19.000 0.330 0.000 1.315 109 A HN 0.669 nan 8.150 nan 0.000 0.460 110 D N -0.061 120.426 120.400 0.145 0.000 2.197 110 D HA 0.121 4.755 4.640 -0.010 0.000 0.212 110 D C 0.985 177.328 176.300 0.071 0.000 0.963 110 D CA 1.864 55.921 54.000 0.096 0.000 0.864 110 D CB 0.083 40.945 40.800 0.102 0.000 1.009 110 D HN 0.629 nan 8.370 nan 0.000 0.479 111 S N -1.450 114.301 115.700 0.084 0.000 2.697 111 S HA 0.552 5.017 4.470 -0.010 0.000 0.289 111 S C 1.155 175.799 174.600 0.073 0.000 1.149 111 S CA -0.271 57.969 58.200 0.068 0.000 0.850 111 S CB 1.656 64.890 63.200 0.057 0.000 1.151 111 S HN 0.030 nan 8.310 nan 0.000 0.491 112 G N 1.092 109.933 108.800 0.069 0.000 2.418 112 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.217 112 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.217 112 G C 1.302 176.228 174.900 0.043 0.000 1.158 112 G CA 1.066 46.207 45.100 0.069 0.000 0.771 112 G HN 0.715 nan 8.290 nan 0.000 0.545 113 S N -0.027 115.694 115.700 0.036 0.000 2.370 113 S HA -0.120 4.345 4.470 -0.010 0.000 0.226 113 S C 2.491 177.099 174.600 0.014 0.000 1.033 113 S CA 1.213 59.419 58.200 0.010 0.000 1.011 113 S CB -0.260 62.953 63.200 0.022 0.000 0.852 113 S HN 0.184 nan 8.310 nan 0.000 0.457 114 V N 1.883 121.824 119.914 0.046 0.000 2.427 114 V HA -0.165 3.949 4.120 -0.010 0.000 0.248 114 V C 2.594 178.688 176.094 -0.000 0.000 1.051 114 V CA 1.554 63.888 62.300 0.057 0.000 1.048 114 V CB -1.170 30.731 31.823 0.131 0.000 0.666 114 V HN 0.536 nan 8.190 nan 0.000 0.456 115 A N -0.282 122.552 122.820 0.024 0.000 1.933 115 A HA -0.151 4.163 4.320 -0.010 0.000 0.218 115 A C 2.394 179.944 177.584 -0.056 0.000 1.175 115 A CA 2.010 54.051 52.037 0.007 0.000 0.628 115 A CB -0.590 18.439 19.000 0.048 0.000 0.814 115 A HN 0.338 nan 8.150 nan 0.000 0.444 116 V N 0.318 120.198 119.914 -0.056 0.000 2.358 116 V HA -0.202 3.912 4.120 -0.010 0.000 0.246 116 V C 2.507 178.518 176.094 -0.139 0.000 1.047 116 V CA 2.003 64.239 62.300 -0.108 0.000 1.035 116 V CB -0.683 31.079 31.823 -0.103 0.000 0.658 116 V HN 0.554 nan 8.190 nan 0.000 0.452 117 E N 0.011 120.149 120.200 -0.104 0.000 2.085 117 E HA -0.193 4.151 4.350 -0.010 0.000 0.194 117 E C 2.326 178.861 176.600 -0.108 0.000 0.994 117 E CA 1.477 57.825 56.400 -0.087 0.000 0.801 117 E CB -0.429 29.265 29.700 -0.011 0.000 0.743 117 E HN 0.477 nan 8.360 nan 0.000 0.453 118 V N 1.654 121.449 119.914 -0.199 0.000 2.343 118 V HA -0.264 3.850 4.120 -0.010 0.000 0.247 118 V C 2.480 178.483 176.094 -0.152 0.000 1.051 118 V CA 1.795 63.952 62.300 -0.238 0.000 1.036 118 V CB -0.822 30.739 31.823 -0.438 0.000 0.654 118 V HN 0.267 nan 8.190 nan 0.000 0.451 119 A N -0.546 122.178 122.820 -0.159 0.000 1.883 119 A HA -0.274 4.040 4.320 -0.010 0.000 0.217 119 A C 2.240 179.790 177.584 -0.056 0.000 1.186 119 A CA 2.418 54.369 52.037 -0.142 0.000 0.624 119 A CB -0.495 18.424 19.000 -0.135 0.000 0.822 119 A HN 0.502 nan 8.150 nan 0.000 0.444 120 M N -0.907 118.656 119.600 -0.062 0.000 2.117 120 M HA -0.162 4.312 4.480 -0.010 0.000 0.262 120 M C 2.169 178.601 176.300 0.220 0.000 1.065 120 M CA 1.798 57.117 55.300 0.032 0.000 1.114 120 M CB -0.357 32.075 32.600 -0.281 0.000 1.361 120 M HN 0.324 nan 8.290 nan 0.000 0.408 121 K N 0.070 120.560 120.400 0.150 0.000 2.057 121 K HA -0.080 4.234 4.320 -0.010 0.000 0.207 121 K C 1.936 178.711 176.600 0.291 0.000 1.049 121 K CA 1.327 57.760 56.287 0.243 0.000 0.931 121 K CB -0.168 32.489 32.500 0.261 0.000 0.714 121 K HN 0.326 nan 8.250 nan 0.000 0.440 122 M N 0.392 120.074 119.600 0.136 0.000 2.080 122 M HA -0.223 4.251 4.480 -0.010 0.000 0.260 122 M C 2.450 178.759 176.300 0.015 0.000 1.068 122 M CA 1.835 57.077 55.300 -0.096 0.000 1.109 122 M CB -0.422 31.953 32.600 -0.376 0.000 1.342 122 M HN 0.245 nan 8.290 nan 0.000 0.405 123 A N 0.415 123.278 122.820 0.072 0.000 1.877 123 A HA -0.138 4.176 4.320 -0.010 0.000 0.216 123 A C 2.085 179.805 177.584 0.227 0.000 1.186 123 A CA 1.445 53.553 52.037 0.118 0.000 0.620 123 A CB -0.966 18.172 19.000 0.230 0.000 0.822 123 A HN 0.453 nan 8.150 nan 0.000 0.443 124 L N -1.049 120.324 121.223 0.249 0.000 1.994 124 L HA -0.257 4.077 4.340 -0.010 0.000 0.208 124 L C 2.929 179.924 176.870 0.207 0.000 1.071 124 L CA 1.773 56.752 54.840 0.231 0.000 0.745 124 L CB -0.630 41.558 42.059 0.215 0.000 0.892 124 L HN 0.478 nan 8.230 nan 0.000 0.431 125 Q N -1.268 118.644 119.800 0.188 0.000 2.167 125 Q HA -0.239 4.095 4.340 -0.010 0.000 0.202 125 Q C 2.087 178.147 176.000 0.100 0.000 0.970 125 Q CA 1.513 57.408 55.803 0.154 0.000 0.855 125 Q CB -0.132 28.730 28.738 0.207 0.000 0.911 125 Q HN 0.460 nan 8.270 nan 0.000 0.438 126 Y N -0.548 119.698 120.300 -0.091 0.000 2.128 126 Y HA -0.273 4.269 4.550 -0.013 0.000 0.284 126 Y C 1.412 177.139 175.900 -0.287 0.000 1.154 126 Y CA 1.816 59.747 58.100 -0.282 0.000 1.149 126 Y CB -0.429 37.719 38.460 -0.520 0.000 0.976 126 Y HN 0.126 nan 8.280 nan 0.000 0.505 127 W N 0.113 121.444 121.300 0.052 0.000 2.476 127 W HA -0.101 4.557 4.660 -0.003 0.000 0.281 127 W C 2.541 179.021 176.519 -0.066 0.000 1.230 127 W CA 0.746 58.061 57.345 -0.049 0.000 1.287 127 W CB -0.354 29.119 29.460 0.021 0.000 1.108 127 W HN 0.037 nan 8.180 nan 0.000 0.567 128 Q N 0.852 120.759 119.800 0.178 0.000 2.291 128 Q HA -0.134 4.200 4.340 -0.010 0.000 0.206 128 Q C 1.902 177.924 176.000 0.038 0.000 0.976 128 Q CA 1.616 57.479 55.803 0.099 0.000 0.875 128 Q CB -0.089 28.702 28.738 0.089 0.000 0.927 128 Q HN 0.325 nan 8.270 nan 0.000 0.450 129 A N -0.283 122.524 122.820 -0.021 0.000 2.169 129 A HA 0.069 4.383 4.320 -0.010 0.000 0.210 129 A C 1.592 179.115 177.584 -0.103 0.000 1.168 129 A CA 0.107 52.103 52.037 -0.067 0.000 0.813 129 A CB 0.221 19.161 19.000 -0.099 0.000 0.861 129 A HN 0.181 nan 8.150 nan 0.000 0.481 130 K N -0.828 119.501 120.400 -0.119 0.000 2.374 130 K HA 0.242 4.557 4.320 -0.010 0.000 0.196 130 K C 0.897 177.508 176.600 0.019 0.000 1.023 130 K CA 0.462 56.699 56.287 -0.082 0.000 1.103 130 K CB 0.273 32.699 32.500 -0.124 0.000 0.848 130 K HN 0.565 nan 8.250 nan 0.000 0.528 131 G N 2.217 111.037 108.800 0.034 0.000 2.143 131 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.248 131 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.248 131 G C -0.336 174.598 174.900 0.057 0.000 0.991 131 G CA 0.070 45.194 45.100 0.040 0.000 0.689 131 G HN 0.375 nan 8.290 nan 0.000 0.522 132 E N -0.294 119.970 120.200 0.108 0.000 2.248 132 E HA 0.628 4.972 4.350 -0.010 0.000 0.272 132 E C 0.463 177.079 176.600 0.026 0.000 1.008 132 E CA -0.186 56.253 56.400 0.066 0.000 0.856 132 E CB 1.345 31.092 29.700 0.078 0.000 1.120 132 E HN 0.534 nan 8.360 nan 0.000 0.397 133 A N 3.933 126.734 122.820 -0.032 0.000 3.094 133 A HA 0.237 4.551 4.320 -0.010 0.000 0.288 133 A C -0.295 177.230 177.584 -0.098 0.000 1.519 133 A CA -0.227 51.790 52.037 -0.034 0.000 1.227 133 A CB -0.270 18.722 19.000 -0.013 0.000 1.175 133 A HN 0.458 nan 8.150 nan 0.000 0.568 134 R N 1.028 121.442 120.500 -0.143 0.000 2.468 134 R HA 0.379 4.713 4.340 -0.010 0.000 0.302 134 R C -0.465 175.724 176.300 -0.184 0.000 1.041 134 R CA -0.151 55.784 56.100 -0.275 0.000 0.899 134 R CB 1.282 31.194 30.300 -0.647 0.000 1.167 134 R HN 0.682 nan 8.270 nan 0.000 0.483 135 Q N 1.389 121.078 119.800 -0.184 0.000 2.103 135 Q HA 0.211 4.545 4.340 -0.010 0.000 0.219 135 Q C -0.172 175.701 176.000 -0.211 0.000 0.784 135 Q CA -0.040 55.675 55.803 -0.146 0.000 1.014 135 Q CB 1.334 30.045 28.738 -0.044 0.000 1.183 135 Q HN 0.279 nan 8.270 nan 0.000 0.469 136 R N -0.027 120.285 120.500 -0.313 0.000 2.668 136 R HA 0.522 4.856 4.340 -0.010 0.000 0.279 136 R C -0.988 175.027 176.300 -0.475 0.000 0.976 136 R CA -0.435 55.503 56.100 -0.270 0.000 0.978 136 R CB 1.235 31.401 30.300 -0.224 0.000 1.133 136 R HN -0.119 nan 8.270 nan 0.000 0.484 137 F N 1.444 121.304 119.950 -0.150 0.000 2.480 137 F HA 0.376 4.896 4.527 -0.011 0.000 0.329 137 F C -0.229 175.445 175.800 -0.210 0.000 1.091 137 F CA -1.074 56.837 58.000 -0.149 0.000 0.972 137 F CB 1.457 40.371 39.000 -0.144 0.000 1.150 137 F HN 0.164 nan 8.300 nan 0.000 0.467 138 L N 2.751 123.978 121.223 0.006 0.000 2.305 138 L HA 0.696 5.030 4.340 -0.010 0.000 0.284 138 L C -0.315 176.598 176.870 0.071 0.000 1.013 138 L CA 0.266 55.075 54.840 -0.051 0.000 0.819 138 L CB 1.178 43.187 42.059 -0.083 0.000 1.227 138 L HN 0.680 nan 8.230 nan 0.000 0.417 139 T N 3.494 118.063 114.554 0.025 0.000 2.804 139 T HA 0.635 4.979 4.350 -0.010 0.000 0.290 139 T C -1.102 173.863 174.700 0.441 0.000 1.099 139 T CA -0.393 61.818 62.100 0.186 0.000 1.011 139 T CB 0.633 69.540 68.868 0.064 0.000 1.291 139 T HN 0.206 nan 8.240 nan 0.000 0.523 140 F N 1.928 121.932 119.950 0.090 0.000 2.425 140 F HA 0.614 5.136 4.527 -0.009 0.000 0.331 140 F C 1.272 177.160 175.800 0.147 0.000 1.085 140 F CA -1.347 56.685 58.000 0.054 0.000 1.028 140 F CB 0.926 39.841 39.000 -0.141 0.000 1.177 140 F HN 0.486 nan 8.300 nan 0.000 0.487 141 R N 1.447 122.094 120.500 0.245 0.000 2.827 141 R HA 0.036 4.370 4.340 -0.010 0.000 0.269 141 R C 0.572 176.942 176.300 0.118 0.000 1.048 141 R CA 0.150 56.349 56.100 0.167 0.000 1.173 141 R CB 0.096 30.420 30.300 0.041 0.000 1.070 141 R HN 0.676 nan 8.270 nan 0.000 0.498 142 N N -1.557 117.184 118.700 0.069 0.000 2.828 142 N HA -0.139 4.595 4.740 -0.010 0.000 0.248 142 N C -0.098 175.461 175.510 0.081 0.000 1.044 142 N CA 1.352 54.437 53.050 0.057 0.000 0.851 142 N CB -1.004 37.506 38.487 0.039 0.000 1.136 142 N HN 0.813 nan 8.380 nan 0.000 0.572 143 G N -0.596 108.272 108.800 0.113 0.000 2.476 143 G HA2 0.475 4.429 3.960 -0.010 0.000 0.286 143 G HA3 0.475 4.429 3.960 -0.010 0.000 0.286 143 G C -1.144 173.770 174.900 0.024 0.000 1.177 143 G CA -0.157 44.968 45.100 0.043 0.000 0.870 143 G HN 0.219 nan 8.290 nan 0.000 0.528 144 Y N -0.192 119.900 120.300 -0.346 0.000 2.401 144 Y HA 0.470 5.014 4.550 -0.009 0.000 0.330 144 Y C -0.182 175.441 175.900 -0.462 0.000 1.071 144 Y CA -0.889 57.059 58.100 -0.254 0.000 1.049 144 Y CB 1.660 40.052 38.460 -0.113 0.000 1.239 144 Y HN 0.687 nan 8.280 nan 0.000 0.437 145 H N 3.376 122.043 119.070 -0.672 0.000 3.052 145 H HA 0.579 5.130 4.556 -0.009 0.000 0.257 145 H C 0.391 175.379 175.328 -0.566 0.000 1.193 145 H CA 0.064 55.840 56.048 -0.453 0.000 1.072 145 H CB 1.145 30.766 29.762 -0.235 0.000 1.685 145 H HN 0.958 nan 8.280 nan 0.000 0.630 146 G N 0.862 109.029 108.800 -1.055 0.000 2.355 146 G HA2 -0.096 3.858 3.960 -0.010 0.000 0.619 146 G HA3 -0.096 3.858 3.960 -0.010 0.000 0.619 146 G C -1.067 173.682 174.900 -0.251 0.000 1.337 146 G CA -0.232 44.600 45.100 -0.447 0.000 0.993 146 G HN 0.233 nan 8.290 nan 0.000 0.599 147 D N -1.165 119.262 120.400 0.045 0.000 2.513 147 D HA 0.261 4.895 4.640 -0.010 0.000 0.222 147 D C 1.336 177.683 176.300 0.079 0.000 1.210 147 D CA 0.762 54.848 54.000 0.142 0.000 0.825 147 D CB -0.045 40.939 40.800 0.306 0.000 1.037 147 D HN 0.785 nan 8.370 nan 0.000 0.506 148 T N -3.093 111.489 114.554 0.047 0.000 2.788 148 T HA 0.256 4.600 4.350 -0.010 0.000 0.287 148 T C 1.125 175.896 174.700 0.118 0.000 1.007 148 T CA -0.686 61.455 62.100 0.068 0.000 1.005 148 T CB 0.831 69.732 68.868 0.054 0.000 1.012 148 T HN -0.031 nan 8.240 nan 0.000 0.530 149 F N 0.887 120.771 119.950 -0.109 0.000 2.126 149 F HA 0.007 4.528 4.527 -0.011 0.000 0.299 149 F C 2.702 178.437 175.800 -0.107 0.000 1.096 149 F CA 1.308 59.230 58.000 -0.129 0.000 1.255 149 F CB -0.537 38.419 39.000 -0.074 0.000 0.997 149 F HN 0.835 nan 8.300 nan 0.000 0.479 150 G N -0.676 108.110 108.800 -0.024 0.000 2.421 150 G HA2 -0.253 3.702 3.960 -0.010 0.000 0.216 150 G HA3 -0.253 3.702 3.960 -0.010 0.000 0.216 150 G C 1.764 176.552 174.900 -0.186 0.000 1.171 150 G CA 0.721 45.746 45.100 -0.124 0.000 0.775 150 G HN 0.473 nan 8.290 nan 0.000 0.543 151 A N 0.685 123.423 122.820 -0.136 0.000 1.902 151 A HA 0.005 4.319 4.320 -0.010 0.000 0.217 151 A C 2.459 179.974 177.584 -0.114 0.000 1.181 151 A CA 1.845 53.798 52.037 -0.141 0.000 0.623 151 A CB -0.389 18.539 19.000 -0.120 0.000 0.818 151 A HN 0.384 nan 8.150 nan 0.000 0.443 152 M N 0.534 120.061 119.600 -0.121 0.000 2.202 152 M HA -0.159 4.315 4.480 -0.010 0.000 0.262 152 M C 2.301 178.568 176.300 -0.054 0.000 1.063 152 M CA 1.711 56.967 55.300 -0.074 0.000 1.097 152 M CB -0.419 32.038 32.600 -0.239 0.000 1.382 152 M HN 0.635 nan 8.290 nan 0.000 0.413 153 S N -0.006 115.574 115.700 -0.201 0.000 2.500 153 S HA -0.042 4.422 4.470 -0.010 0.000 0.239 153 S C 1.308 175.975 174.600 0.112 0.000 0.989 153 S CA 0.962 59.088 58.200 -0.123 0.000 0.951 153 S CB -0.705 62.373 63.200 -0.204 0.000 0.759 153 S HN 0.470 nan 8.310 nan 0.000 0.523 154 V N -2.585 117.394 119.914 0.108 0.000 3.346 154 V HA 0.486 4.600 4.120 -0.010 0.000 0.309 154 V C 0.560 176.897 176.094 0.405 0.000 1.457 154 V CA -1.071 61.325 62.300 0.161 0.000 1.069 154 V CB -1.326 30.445 31.823 -0.086 0.000 0.944 154 V HN 0.479 nan 8.190 nan 0.000 0.449 155 C N 1.431 120.970 119.300 0.398 0.000 2.520 155 C HA 0.444 4.899 4.460 -0.010 0.000 0.376 155 C C 0.733 175.877 174.990 0.256 0.000 1.268 155 C CA -0.114 59.093 59.018 0.315 0.000 2.414 155 C CB 0.576 28.481 27.740 0.274 0.000 2.521 155 C HN 0.719 nan 8.230 nan 0.000 0.618 156 D N 1.942 122.402 120.400 0.099 0.000 2.472 156 D HA 0.053 4.687 4.640 -0.010 0.000 0.248 156 D C -1.499 174.504 176.300 -0.495 0.000 1.174 156 D CA -0.564 53.342 54.000 -0.155 0.000 0.883 156 D CB 0.764 41.530 40.800 -0.057 0.000 1.149 156 D HN 0.281 nan 8.370 nan 0.000 0.488 157 P HA -0.128 nan 4.420 nan 0.000 0.218 157 P C 0.425 177.450 177.300 -0.460 0.000 1.148 157 P CA 0.920 63.420 63.100 -1.000 0.000 0.822 157 P CB 0.240 31.547 31.700 -0.655 0.000 0.784 158 D N -1.063 119.162 120.400 -0.292 0.000 2.106 158 D HA -0.077 4.557 4.640 -0.010 0.000 0.203 158 D C 1.628 177.881 176.300 -0.078 0.000 0.977 158 D CA 0.933 54.848 54.000 -0.141 0.000 0.844 158 D CB -0.865 39.867 40.800 -0.113 0.000 1.002 158 D HN 0.067 nan 8.370 nan 0.000 0.461 159 N N 0.859 119.517 118.700 -0.070 0.000 2.137 159 N HA -0.095 4.639 4.740 -0.010 0.000 0.190 159 N C 1.502 177.043 175.510 0.051 0.000 1.017 159 N CA 0.874 53.923 53.050 -0.001 0.000 0.859 159 N CB -0.214 38.281 38.487 0.014 0.000 1.002 159 N HN 0.033 nan 8.380 nan 0.000 0.428 160 S N 0.079 115.809 115.700 0.050 0.000 2.540 160 S HA 0.274 4.738 4.470 -0.010 0.000 0.218 160 S C 0.346 175.133 174.600 0.312 0.000 0.977 160 S CA -0.243 58.085 58.200 0.213 0.000 0.918 160 S CB 0.118 63.495 63.200 0.295 0.000 0.806 160 S HN 0.250 nan 8.310 nan 0.000 0.496 161 M N 1.675 121.368 119.600 0.154 0.000 2.981 161 M HA -0.216 4.258 4.480 -0.010 0.000 0.176 161 M C 0.262 176.718 176.300 0.260 0.000 1.201 161 M CA 0.377 55.759 55.300 0.137 0.000 0.743 161 M CB -1.660 30.996 32.600 0.094 0.000 1.223 161 M HN 0.496 nan 8.290 nan 0.000 0.747 162 H N -0.712 118.441 119.070 0.137 0.000 2.524 162 H HA -0.057 4.493 4.556 -0.010 0.000 0.282 162 H C 2.070 177.444 175.328 0.076 0.000 1.016 162 H CA 1.073 57.263 56.048 0.237 0.000 1.270 162 H CB 0.346 30.207 29.762 0.165 0.000 1.394 162 H HN 0.848 nan 8.280 nan 0.000 0.568 163 S N 0.888 116.640 115.700 0.087 0.000 2.400 163 S HA -0.150 4.314 4.470 -0.010 0.000 0.232 163 S C 2.008 176.529 174.600 -0.131 0.000 1.025 163 S CA 0.731 58.928 58.200 -0.005 0.000 0.993 163 S CB -0.567 62.617 63.200 -0.025 0.000 0.808 163 S HN 0.352 nan 8.310 nan 0.000 0.478 164 L N -1.037 119.957 121.223 -0.381 0.000 2.191 164 L HA 0.013 4.348 4.340 -0.010 0.000 0.212 164 L C 1.832 178.344 176.870 -0.596 0.000 1.103 164 L CA 1.160 55.571 54.840 -0.714 0.000 0.769 164 L CB -0.453 40.786 42.059 -1.367 0.000 0.908 164 L HN 0.512 nan 8.230 nan 0.000 0.438 165 W N -1.157 120.234 121.300 0.151 0.000 3.005 165 W HA 0.245 4.900 4.660 -0.008 0.000 0.374 165 W C 0.694 177.316 176.519 0.171 0.000 1.076 165 W CA -0.869 56.596 57.345 0.201 0.000 1.794 165 W CB -0.093 29.538 29.460 0.286 0.000 1.113 165 W HN -0.223 nan 8.180 nan 0.000 0.584 166 K N 1.717 122.253 120.400 0.226 0.000 2.405 166 K HA 0.190 4.504 4.320 -0.010 0.000 0.273 166 K C 1.239 177.951 176.600 0.186 0.000 1.116 166 K CA 1.646 58.038 56.287 0.174 0.000 1.155 166 K CB -0.236 32.327 32.500 0.105 0.000 0.858 166 K HN 0.350 nan 8.250 nan 0.000 0.477 167 G N 3.384 112.297 108.800 0.187 0.000 2.238 167 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.217 167 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.217 167 G C 0.387 175.426 174.900 0.232 0.000 0.996 167 G CA 0.205 45.410 45.100 0.176 0.000 0.632 167 G HN 0.677 nan 8.290 nan 0.000 0.503 168 Y N 0.615 121.029 120.300 0.190 0.000 2.464 168 Y HA 0.598 5.143 4.550 -0.010 0.000 0.288 168 Y C 1.419 177.426 175.900 0.178 0.000 1.133 168 Y CA 0.149 58.394 58.100 0.242 0.000 1.223 168 Y CB 0.304 39.000 38.460 0.393 0.000 1.187 168 Y HN 0.152 nan 8.280 nan 0.000 0.539 169 L N 3.353 124.675 121.223 0.164 0.000 2.319 169 L HA 0.247 4.582 4.340 -0.010 0.000 0.280 169 L C -2.063 174.753 176.870 -0.089 0.000 1.099 169 L CA -1.997 52.742 54.840 -0.168 0.000 0.828 169 L CB 0.495 42.341 42.059 -0.355 0.000 1.150 169 L HN 0.055 nan 8.230 nan 0.000 0.442 170 P HA -0.011 nan 4.420 nan 0.000 0.265 170 P C -0.934 176.373 177.300 0.012 0.000 1.187 170 P CA 0.080 63.157 63.100 -0.039 0.000 0.766 170 P CB 0.439 32.117 31.700 -0.036 0.000 0.820 171 E N 2.252 122.481 120.200 0.048 0.000 2.046 171 E HA 0.182 4.526 4.350 -0.010 0.000 0.279 171 E C 0.153 176.796 176.600 0.073 0.000 0.989 171 E CA -0.390 56.075 56.400 0.108 0.000 0.798 171 E CB 0.267 30.027 29.700 0.099 0.000 1.086 171 E HN 0.356 nan 8.360 nan 0.000 0.399 172 N N 2.090 120.842 118.700 0.086 0.000 2.476 172 N HA 0.400 5.134 4.740 -0.010 0.000 0.287 172 N C -0.478 174.895 175.510 -0.228 0.000 1.262 172 N CA -0.425 52.560 53.050 -0.108 0.000 0.980 172 N CB 0.722 39.096 38.487 -0.189 0.000 1.163 172 N HN 0.274 nan 8.380 nan 0.000 0.592 173 L N 1.062 122.060 121.223 -0.374 0.000 2.275 173 L HA 0.418 4.752 4.340 -0.010 0.000 0.288 173 L C -0.806 175.799 176.870 -0.442 0.000 1.046 173 L CA -0.398 54.254 54.840 -0.312 0.000 0.805 173 L CB 0.322 42.196 42.059 -0.308 0.000 1.193 173 L HN 0.299 nan 8.230 nan 0.000 0.426 174 F N 2.293 122.236 119.950 -0.013 0.000 2.366 174 F HA 0.529 5.050 4.527 -0.009 0.000 0.366 174 F C 0.695 176.470 175.800 -0.042 0.000 1.096 174 F CA -0.593 57.414 58.000 0.012 0.000 1.060 174 F CB 1.276 40.285 39.000 0.015 0.000 1.282 174 F HN 0.483 nan 8.300 nan 0.000 0.450 175 A N 4.680 127.524 122.820 0.040 0.000 2.386 175 A HA 0.597 4.911 4.320 -0.010 0.000 0.248 175 A C -2.399 175.034 177.584 -0.252 0.000 1.082 175 A CA -1.477 50.472 52.037 -0.146 0.000 0.789 175 A CB -0.087 18.749 19.000 -0.272 0.000 1.025 175 A HN 0.398 nan 8.150 nan 0.000 0.490 176 P HA 0.205 nan 4.420 nan 0.000 0.268 176 P C -0.172 176.917 177.300 -0.352 0.000 1.208 176 P CA 0.380 63.359 63.100 -0.201 0.000 0.777 176 P CB 0.387 32.017 31.700 -0.117 0.000 0.875 177 A N 4.391 127.107 122.820 -0.173 0.000 2.498 177 A HA 0.286 4.600 4.320 -0.010 0.000 0.239 177 A C -2.029 175.436 177.584 -0.199 0.000 1.068 177 A CA -0.938 51.018 52.037 -0.135 0.000 0.766 177 A CB -1.376 17.599 19.000 -0.042 0.000 1.003 177 A HN 0.404 nan 8.150 nan 0.000 0.497 178 P HA 0.081 nan 4.420 nan 0.000 0.263 178 P C 0.020 177.334 177.300 0.023 0.000 1.195 178 P CA 0.370 63.259 63.100 -0.353 0.000 0.762 178 P CB 0.521 31.629 31.700 -0.986 0.000 0.799 179 Q N 0.696 120.608 119.800 0.185 0.000 2.324 179 Q HA 0.067 4.401 4.340 -0.010 0.000 0.207 179 Q C 0.329 176.436 176.000 0.177 0.000 0.928 179 Q CA 0.477 56.360 55.803 0.133 0.000 0.890 179 Q CB 0.068 28.846 28.738 0.068 0.000 1.001 179 Q HN 0.428 nan 8.270 nan 0.000 0.517 180 S N 1.434 117.290 115.700 0.259 0.000 2.549 180 S HA 0.134 4.599 4.470 -0.010 0.000 0.286 180 S C -0.048 174.782 174.600 0.384 0.000 1.314 180 S CA 0.026 58.384 58.200 0.263 0.000 1.062 180 S CB 0.493 63.845 63.200 0.252 0.000 0.865 180 S HN 0.174 nan 8.310 nan 0.000 0.498 181 R N 1.540 122.216 120.500 0.294 0.000 2.500 181 R HA 0.272 4.607 4.340 -0.010 0.000 0.277 181 R C 1.260 177.693 176.300 0.222 0.000 1.026 181 R CA -0.734 55.506 56.100 0.233 0.000 1.058 181 R CB 0.325 30.708 30.300 0.139 0.000 1.078 181 R HN 0.576 nan 8.270 nan 0.000 0.509 182 M N 1.336 120.992 119.600 0.094 0.000 2.213 182 M HA -0.139 4.335 4.480 -0.010 0.000 0.263 182 M C 0.775 177.053 176.300 -0.036 0.000 1.062 182 M CA 1.900 57.171 55.300 -0.048 0.000 1.105 182 M CB -0.070 32.447 32.600 -0.138 0.000 1.385 182 M HN 0.543 nan 8.290 nan 0.000 0.417 183 D N -0.059 120.353 120.400 0.020 0.000 2.183 183 D HA 0.070 4.704 4.640 -0.010 0.000 0.203 183 D C 1.178 177.516 176.300 0.063 0.000 0.969 183 D CA 1.269 55.285 54.000 0.027 0.000 0.842 183 D CB -0.061 40.759 40.800 0.032 0.000 0.957 183 D HN 0.498 nan 8.370 nan 0.000 0.484 184 G N -0.691 108.180 108.800 0.119 0.000 3.122 184 G HA2 0.533 4.487 3.960 -0.010 0.000 0.180 184 G HA3 0.533 4.487 3.960 -0.010 0.000 0.180 184 G C -0.379 174.671 174.900 0.250 0.000 1.279 184 G CA 0.078 45.266 45.100 0.146 0.000 0.987 184 G HN 0.181 nan 8.290 nan 0.000 0.589 185 E N -0.790 119.532 120.200 0.203 0.000 2.250 185 E HA 0.489 4.833 4.350 -0.010 0.000 0.265 185 E C -0.666 176.027 176.600 0.155 0.000 1.033 185 E CA -1.094 55.431 56.400 0.208 0.000 0.888 185 E CB 1.101 30.866 29.700 0.109 0.000 1.151 185 E HN 0.584 nan 8.360 nan 0.000 0.412 186 W N 2.105 123.274 121.300 -0.219 0.000 2.261 186 W HA 0.444 5.099 4.660 -0.009 0.000 0.323 186 W C -1.178 175.225 176.519 -0.193 0.000 1.243 186 W CA -0.013 57.080 57.345 -0.419 0.000 1.210 186 W CB 1.275 30.362 29.460 -0.623 0.000 1.149 186 W HN 0.559 nan 8.180 nan 0.000 0.562 187 D N 4.138 123.818 120.400 -1.199 0.000 2.505 187 D HA 0.065 4.699 4.640 -0.010 0.000 0.250 187 D C 0.702 176.250 176.300 -1.254 0.000 1.164 187 D CA -0.262 53.194 54.000 -0.907 0.000 0.870 187 D CB 1.492 42.002 40.800 -0.483 0.000 1.160 187 D HN 0.441 nan 8.370 nan 0.000 0.549 188 E N 2.663 122.405 120.200 -0.763 0.000 2.171 188 E HA -0.175 4.169 4.350 -0.010 0.000 0.197 188 E C 1.691 178.100 176.600 -0.318 0.000 0.997 188 E CA 1.167 57.349 56.400 -0.364 0.000 0.810 188 E CB 0.120 29.787 29.700 -0.054 0.000 0.738 188 E HN 0.438 nan 8.360 nan 0.000 0.467 189 R N 0.148 120.474 120.500 -0.290 0.000 2.159 189 R HA -0.171 4.163 4.340 -0.010 0.000 0.237 189 R C 1.616 177.809 176.300 -0.179 0.000 1.131 189 R CA 1.356 57.348 56.100 -0.180 0.000 0.982 189 R CB -0.239 29.977 30.300 -0.141 0.000 0.868 189 R HN 0.212 nan 8.270 nan 0.000 0.453 190 D N 0.087 120.292 120.400 -0.325 0.000 2.203 190 D HA -0.206 4.428 4.640 -0.010 0.000 0.199 190 D C 1.563 177.881 176.300 0.031 0.000 0.997 190 D CA 1.177 55.078 54.000 -0.165 0.000 0.863 190 D CB 0.083 40.648 40.800 -0.391 0.000 0.928 190 D HN 0.150 nan 8.370 nan 0.000 0.458 191 M N 0.047 119.568 119.600 -0.131 0.000 2.492 191 M HA -0.053 4.421 4.480 -0.010 0.000 0.262 191 M C 2.307 178.700 176.300 0.154 0.000 1.090 191 M CA 0.329 55.630 55.300 0.001 0.000 1.110 191 M CB -0.654 31.914 32.600 -0.054 0.000 1.407 191 M HN 0.066 nan 8.290 nan 0.000 0.470 192 V N -0.733 119.232 119.914 0.084 0.000 2.282 192 V HA -0.149 3.965 4.120 -0.010 0.000 0.249 192 V C 2.144 178.305 176.094 0.111 0.000 1.057 192 V CA 2.482 64.831 62.300 0.081 0.000 1.032 192 V CB -1.855 29.988 31.823 0.034 0.000 0.645 192 V HN 0.395 nan 8.190 nan 0.000 0.447 193 G N -1.098 107.772 108.800 0.118 0.000 2.421 193 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.216 193 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.216 193 G C 1.522 176.498 174.900 0.126 0.000 1.171 193 G CA 1.087 46.241 45.100 0.090 0.000 0.775 193 G HN 0.618 nan 8.290 nan 0.000 0.543 194 F N 2.308 122.298 119.950 0.067 0.000 2.146 194 F HA 0.104 4.625 4.527 -0.011 0.000 0.298 194 F C 2.820 178.700 175.800 0.133 0.000 1.096 194 F CA 1.378 59.447 58.000 0.116 0.000 1.275 194 F CB -0.183 39.006 39.000 0.316 0.000 1.008 194 F HN 0.225 nan 8.300 nan 0.000 0.480 195 A N 0.412 123.440 122.820 0.346 0.000 1.908 195 A HA -0.215 4.099 4.320 -0.010 0.000 0.218 195 A C 2.367 179.988 177.584 0.062 0.000 1.181 195 A CA 1.789 53.949 52.037 0.205 0.000 0.627 195 A CB -0.837 18.271 19.000 0.181 0.000 0.818 195 A HN 0.452 nan 8.150 nan 0.000 0.445 196 R N -0.660 119.872 120.500 0.053 0.000 2.073 196 R HA -0.042 4.292 4.340 -0.010 0.000 0.234 196 R C 2.093 178.391 176.300 -0.003 0.000 1.134 196 R CA 1.525 57.637 56.100 0.021 0.000 0.952 196 R CB -0.399 29.919 30.300 0.030 0.000 0.850 196 R HN 0.547 nan 8.270 nan 0.000 0.433 197 L N 0.047 121.256 121.223 -0.023 0.000 2.046 197 L HA -0.219 4.115 4.340 -0.010 0.000 0.208 197 L C 2.604 179.448 176.870 -0.043 0.000 1.077 197 L CA 1.027 55.867 54.840 -0.000 0.000 0.747 197 L CB -0.320 41.680 42.059 -0.098 0.000 0.896 197 L HN 0.289 nan 8.230 nan 0.000 0.432 198 M N 0.135 119.627 119.600 -0.179 0.000 2.086 198 M HA -0.150 4.324 4.480 -0.010 0.000 0.261 198 M C 2.279 178.535 176.300 -0.073 0.000 1.067 198 M CA 2.140 57.342 55.300 -0.165 0.000 1.116 198 M CB -0.504 31.990 32.600 -0.176 0.000 1.348 198 M HN 0.163 nan 8.290 nan 0.000 0.407 199 A N -0.408 122.385 122.820 -0.046 0.000 1.902 199 A HA 0.085 4.399 4.320 -0.010 0.000 0.217 199 A C 2.314 179.857 177.584 -0.070 0.000 1.181 199 A CA 1.975 53.992 52.037 -0.034 0.000 0.623 199 A CB -1.357 17.633 19.000 -0.017 0.000 0.818 199 A HN 0.656 nan 8.150 nan 0.000 0.443 200 A N -2.209 120.535 122.820 -0.126 0.000 2.067 200 A HA 0.004 4.318 4.320 -0.010 0.000 0.217 200 A C 1.562 178.812 177.584 -0.557 0.000 1.156 200 A CA 1.173 53.027 52.037 -0.306 0.000 0.683 200 A CB -0.367 18.413 19.000 -0.366 0.000 0.808 200 A HN 0.660 nan 8.150 nan 0.000 0.455 201 H N -1.396 117.576 119.070 -0.163 0.000 3.052 201 H HA 0.080 4.630 4.556 -0.010 0.000 0.257 201 H C 1.482 176.551 175.328 -0.432 0.000 1.193 201 H CA 0.435 56.257 56.048 -0.376 0.000 1.072 201 H CB 0.152 29.731 29.762 -0.305 0.000 1.685 201 H HN 0.718 nan 8.280 nan 0.000 0.630 202 R N 1.274 121.680 120.500 -0.157 0.000 2.211 202 R HA -0.159 4.175 4.340 -0.010 0.000 0.240 202 R C 1.704 177.909 176.300 -0.158 0.000 1.144 202 R CA 1.902 57.927 56.100 -0.125 0.000 0.992 202 R CB -0.891 29.385 30.300 -0.041 0.000 0.869 202 R HN 0.484 nan 8.270 nan 0.000 0.462 203 H N 0.810 119.810 119.070 -0.116 0.000 2.525 203 H HA 0.082 4.632 4.556 -0.010 0.000 0.275 203 H C 0.578 175.790 175.328 -0.194 0.000 0.984 203 H CA 0.961 56.918 56.048 -0.152 0.000 1.264 203 H CB 0.142 29.837 29.762 -0.112 0.000 1.432 203 H HN 0.605 nan 8.280 nan 0.000 0.549 204 E N 1.309 121.183 120.200 -0.543 0.000 2.481 204 E HA 0.252 4.596 4.350 -0.010 0.000 0.198 204 E C 0.175 176.563 176.600 -0.354 0.000 1.027 204 E CA -0.250 55.945 56.400 -0.342 0.000 0.900 204 E CB 0.548 30.076 29.700 -0.286 0.000 0.993 204 E HN 0.331 nan 8.360 nan 0.000 0.482 205 I N 1.918 122.266 120.570 -0.370 0.000 2.352 205 I HA 0.126 4.290 4.170 -0.010 0.000 0.290 205 I C 1.094 176.951 176.117 -0.434 0.000 1.036 205 I CA -0.355 60.732 61.300 -0.355 0.000 1.336 205 I CB 1.476 39.325 38.000 -0.251 0.000 1.407 205 I HN 0.102 nan 8.210 nan 0.000 0.497 206 A N 5.586 128.124 122.820 -0.470 0.000 1.898 206 A HA 0.516 4.830 4.320 -0.010 0.000 0.214 206 A C 1.015 178.617 177.584 0.031 0.000 1.183 206 A CA 1.191 53.052 52.037 -0.294 0.000 0.622 206 A CB 0.063 18.872 19.000 -0.317 0.000 0.824 206 A HN 0.777 nan 8.150 nan 0.000 0.444 207 A N -2.077 120.635 122.820 -0.179 0.000 2.612 207 A HA 0.567 4.881 4.320 -0.010 0.000 0.293 207 A C -1.245 176.396 177.584 0.095 0.000 1.075 207 A CA -0.372 51.698 52.037 0.054 0.000 0.680 207 A CB 0.705 19.810 19.000 0.176 0.000 1.279 207 A HN 0.429 nan 8.150 nan 0.000 0.411 208 V N 1.694 121.684 119.914 0.127 0.000 2.427 208 V HA 0.558 4.672 4.120 -0.010 0.000 0.286 208 V C -0.238 175.921 176.094 0.108 0.000 1.034 208 V CA -0.259 62.133 62.300 0.153 0.000 0.893 208 V CB 1.311 33.266 31.823 0.219 0.000 0.982 208 V HN 0.724 nan 8.190 nan 0.000 0.452 209 I N 7.115 127.726 120.570 0.068 0.000 2.466 209 I HA 0.720 4.884 4.170 -0.010 0.000 0.289 209 I C -0.854 175.231 176.117 -0.053 0.000 1.026 209 I CA -0.569 60.691 61.300 -0.066 0.000 1.078 209 I CB 1.249 39.103 38.000 -0.243 0.000 1.249 209 I HN 0.767 nan 8.210 nan 0.000 0.429 210 I N 2.771 123.324 120.570 -0.028 0.000 3.093 210 I HA 0.519 4.683 4.170 -0.010 0.000 0.308 210 I C -1.508 174.709 176.117 0.168 0.000 1.303 210 I CA -0.880 60.451 61.300 0.051 0.000 0.975 210 I CB 2.358 40.237 38.000 -0.202 0.000 1.286 210 I HN 0.475 nan 8.210 nan 0.000 0.459 211 E N 4.093 124.413 120.200 0.199 0.000 2.167 211 E HA 0.362 4.706 4.350 -0.010 0.000 0.284 211 E C -2.449 174.232 176.600 0.135 0.000 1.016 211 E CA -1.790 54.703 56.400 0.154 0.000 0.817 211 E CB 0.920 30.685 29.700 0.108 0.000 1.080 211 E HN 0.378 nan 8.360 nan 0.000 0.397 212 P HA 0.009 nan 4.420 nan 0.000 0.276 212 P C 0.663 177.864 177.300 -0.166 0.000 1.243 212 P CA -0.018 63.100 63.100 0.030 0.000 0.768 212 P CB 0.628 32.345 31.700 0.027 0.000 0.856 213 I N 0.329 120.528 120.570 -0.618 0.000 4.381 213 I HA -0.274 3.890 4.170 -0.010 0.000 0.070 213 I C 0.364 176.050 176.117 -0.717 0.000 0.586 213 I CA 1.508 62.231 61.300 -0.962 0.000 1.055 213 I CB -2.111 35.607 38.000 -0.470 0.000 0.943 213 I HN 0.170 nan 8.210 nan 0.000 0.171 214 V N 3.602 123.331 119.914 -0.308 0.000 2.378 214 V HA 0.365 4.480 4.120 -0.010 0.000 0.288 214 V C 0.324 176.395 176.094 -0.039 0.000 1.016 214 V CA -0.541 61.661 62.300 -0.163 0.000 0.840 214 V CB 1.557 33.277 31.823 -0.172 0.000 0.994 214 V HN 0.238 nan 8.190 nan 0.000 0.431 215 Q N 3.043 122.864 119.800 0.036 0.000 2.349 215 Q HA 0.401 4.735 4.340 -0.010 0.000 0.254 215 Q C 1.065 177.056 176.000 -0.015 0.000 0.980 215 Q CA 0.015 55.848 55.803 0.051 0.000 0.924 215 Q CB 1.944 30.740 28.738 0.097 0.000 1.209 215 Q HN 0.916 nan 8.270 nan 0.000 0.445 216 G N 1.887 110.675 108.800 -0.019 0.000 2.670 216 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.215 216 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.215 216 G C 1.196 176.117 174.900 0.034 0.000 1.359 216 G CA 0.693 45.748 45.100 -0.075 0.000 0.897 216 G HN 0.658 nan 8.290 nan 0.000 0.552 217 A N 0.424 123.314 122.820 0.118 0.000 1.978 217 A HA 0.123 4.437 4.320 -0.010 0.000 0.220 217 A C 2.458 180.102 177.584 0.100 0.000 1.170 217 A CA 2.095 54.138 52.037 0.011 0.000 0.636 217 A CB -0.935 17.800 19.000 -0.441 0.000 0.810 217 A HN 0.766 nan 8.150 nan 0.000 0.448 218 G N -2.133 106.713 108.800 0.077 0.000 3.061 218 G HA2 0.371 4.325 3.960 -0.010 0.000 0.208 218 G HA3 0.371 4.325 3.960 -0.010 0.000 0.208 218 G C 0.847 175.773 174.900 0.044 0.000 1.175 218 G CA 0.699 45.842 45.100 0.071 0.000 0.812 218 G HN 1.577 nan 8.290 nan 0.000 0.523 219 G N -0.899 107.924 108.800 0.038 0.000 2.870 219 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.216 219 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.216 219 G C 0.580 175.460 174.900 -0.033 0.000 0.973 219 G CA -0.086 45.009 45.100 -0.008 0.000 0.807 219 G HN 0.342 nan 8.290 nan 0.000 0.573 220 M N 0.259 119.819 119.600 -0.066 0.000 2.212 220 M HA -0.150 4.324 4.480 -0.010 0.000 0.193 220 M C 0.481 176.738 176.300 -0.072 0.000 0.493 220 M CA 0.940 56.158 55.300 -0.136 0.000 0.427 220 M CB -1.995 30.477 32.600 -0.213 0.000 1.120 220 M HN 0.623 nan 8.290 nan 0.000 0.929 221 R N 0.134 120.620 120.500 -0.023 0.000 2.459 221 R HA 0.735 5.069 4.340 -0.010 0.000 0.281 221 R C 0.257 176.568 176.300 0.017 0.000 1.050 221 R CA -0.315 55.801 56.100 0.025 0.000 1.055 221 R CB 0.946 31.294 30.300 0.080 0.000 1.045 221 R HN 0.386 nan 8.270 nan 0.000 0.495 222 M N 3.614 123.227 119.600 0.022 0.000 2.053 222 M HA 0.287 4.761 4.480 -0.010 0.000 0.297 222 M C -1.279 175.046 176.300 0.042 0.000 0.921 222 M CA -0.828 54.441 55.300 -0.051 0.000 0.918 222 M CB 1.223 33.775 32.600 -0.081 0.000 1.499 222 M HN 0.552 nan 8.290 nan 0.000 0.422 223 Y N -0.967 119.353 120.300 0.033 0.000 2.568 223 Y HA 0.587 5.131 4.550 -0.010 0.000 0.327 223 Y C -0.007 176.013 175.900 0.199 0.000 1.163 223 Y CA -1.238 56.947 58.100 0.141 0.000 1.219 223 Y CB 0.544 39.085 38.460 0.136 0.000 1.308 223 Y HN 0.482 nan 8.280 nan 0.000 0.503 224 H N 2.636 122.016 119.070 0.517 0.000 2.803 224 H HA 0.139 4.689 4.556 -0.010 0.000 0.330 224 H C -1.905 173.646 175.328 0.372 0.000 1.057 224 H CA -1.847 54.442 56.048 0.402 0.000 1.458 224 H CB 1.723 31.816 29.762 0.551 0.000 1.470 224 H HN 0.510 nan 8.280 nan 0.000 0.560 225 P HA -0.131 nan 4.420 nan 0.000 0.221 225 P C 1.202 178.623 177.300 0.202 0.000 1.145 225 P CA 0.929 64.110 63.100 0.134 0.000 0.795 225 P CB 0.356 32.054 31.700 -0.003 0.000 0.775 226 E N -1.193 119.180 120.200 0.287 0.000 2.209 226 E HA -0.191 4.153 4.350 -0.010 0.000 0.196 226 E C 1.624 178.001 176.600 -0.372 0.000 0.993 226 E CA 1.210 57.425 56.400 -0.309 0.000 0.819 226 E CB -0.925 28.120 29.700 -1.091 0.000 0.745 226 E HN 0.265 nan 8.360 nan 0.000 0.477 227 W N 0.279 121.566 121.300 -0.022 0.000 2.335 227 W HA -0.176 4.478 4.660 -0.010 0.000 0.311 227 W C 1.997 178.509 176.519 -0.013 0.000 1.213 227 W CA 1.327 58.726 57.345 0.090 0.000 1.274 227 W CB -0.257 29.376 29.460 0.289 0.000 1.148 227 W HN 0.122 nan 8.180 nan 0.000 0.498 228 L N -0.125 121.284 121.223 0.309 0.000 2.093 228 L HA -0.187 4.147 4.340 -0.010 0.000 0.208 228 L C 2.307 179.210 176.870 0.056 0.000 1.085 228 L CA 1.234 56.167 54.840 0.155 0.000 0.755 228 L CB -0.860 41.280 42.059 0.135 0.000 0.904 228 L HN -0.047 nan 8.230 nan 0.000 0.435 229 K N -0.231 120.171 120.400 0.004 0.000 2.032 229 K HA -0.164 4.150 4.320 -0.010 0.000 0.209 229 K C 2.337 178.901 176.600 -0.060 0.000 1.048 229 K CA 1.177 57.435 56.287 -0.048 0.000 0.927 229 K CB -0.131 32.305 32.500 -0.106 0.000 0.712 229 K HN 0.200 nan 8.250 nan 0.000 0.441 230 R N 0.796 121.232 120.500 -0.107 0.000 2.066 230 R HA -0.045 4.289 4.340 -0.010 0.000 0.232 230 R C 2.351 178.653 176.300 0.003 0.000 1.131 230 R CA 1.189 57.234 56.100 -0.091 0.000 0.955 230 R CB -0.690 29.497 30.300 -0.187 0.000 0.851 230 R HN 0.283 nan 8.270 nan 0.000 0.432 231 I N 0.574 121.158 120.570 0.023 0.000 2.226 231 I HA -0.279 3.886 4.170 -0.010 0.000 0.245 231 I C 2.700 178.869 176.117 0.087 0.000 1.100 231 I CA 1.146 62.481 61.300 0.059 0.000 1.374 231 I CB -0.242 37.765 38.000 0.012 0.000 1.057 231 I HN 0.041 nan 8.210 nan 0.000 0.413 232 R N 1.700 122.230 120.500 0.051 0.000 2.073 232 R HA -0.172 4.162 4.340 -0.010 0.000 0.234 232 R C 2.111 178.441 176.300 0.049 0.000 1.134 232 R CA 1.794 57.920 56.100 0.042 0.000 0.952 232 R CB -0.325 29.987 30.300 0.020 0.000 0.850 232 R HN 0.196 nan 8.270 nan 0.000 0.433 233 K N -0.248 120.174 120.400 0.037 0.000 2.026 233 K HA -0.079 4.235 4.320 -0.010 0.000 0.208 233 K C 2.127 178.768 176.600 0.068 0.000 1.048 233 K CA 1.877 58.186 56.287 0.037 0.000 0.929 233 K CB -0.246 32.262 32.500 0.014 0.000 0.713 233 K HN 0.199 nan 8.250 nan 0.000 0.439 234 I N 0.646 121.277 120.570 0.102 0.000 2.179 234 I HA -0.369 3.795 4.170 -0.010 0.000 0.242 234 I C 2.410 178.614 176.117 0.144 0.000 1.088 234 I CA 0.970 62.360 61.300 0.150 0.000 1.357 234 I CB -0.371 37.787 38.000 0.262 0.000 1.051 234 I HN 0.282 nan 8.210 nan 0.000 0.409 235 C N 0.613 120.002 119.300 0.149 0.000 2.429 235 C HA -0.180 4.274 4.460 -0.010 0.000 0.277 235 C C 2.468 177.521 174.990 0.104 0.000 1.262 235 C CA 0.863 59.959 59.018 0.131 0.000 1.733 235 C CB -1.041 26.772 27.740 0.122 0.000 2.010 235 C HN 0.522 nan 8.230 nan 0.000 0.483 236 D N 0.184 120.633 120.400 0.082 0.000 2.104 236 D HA -0.117 4.517 4.640 -0.010 0.000 0.194 236 D C 2.372 178.714 176.300 0.071 0.000 0.994 236 D CA 1.200 55.240 54.000 0.067 0.000 0.830 236 D CB -0.386 40.443 40.800 0.047 0.000 0.959 236 D HN 0.410 nan 8.370 nan 0.000 0.452 237 R N 0.259 120.801 120.500 0.070 0.000 2.092 237 R HA -0.038 4.296 4.340 -0.010 0.000 0.231 237 R C 1.684 178.025 176.300 0.067 0.000 1.119 237 R CA 0.954 57.092 56.100 0.063 0.000 0.970 237 R CB 0.163 30.499 30.300 0.060 0.000 0.864 237 R HN 0.132 nan 8.270 nan 0.000 0.440 238 E N -1.074 119.172 120.200 0.077 0.000 2.479 238 E HA 0.102 4.446 4.350 -0.010 0.000 0.193 238 E C 0.717 177.368 176.600 0.085 0.000 1.049 238 E CA 0.699 57.138 56.400 0.064 0.000 0.870 238 E CB 0.873 30.603 29.700 0.051 0.000 0.944 238 E HN 0.473 nan 8.360 nan 0.000 0.492 239 G N 2.120 110.997 108.800 0.128 0.000 2.176 239 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.252 239 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.252 239 G C 0.187 175.286 174.900 0.331 0.000 1.024 239 G CA 0.264 45.495 45.100 0.218 0.000 0.755 239 G HN 0.245 nan 8.290 nan 0.000 0.507 240 I N 0.159 120.866 120.570 0.227 0.000 2.437 240 I HA 0.445 4.609 4.170 -0.010 0.000 0.298 240 I C 1.023 177.269 176.117 0.215 0.000 0.984 240 I CA -1.128 60.326 61.300 0.257 0.000 1.214 240 I CB 1.412 39.478 38.000 0.111 0.000 1.365 240 I HN -0.047 nan 8.210 nan 0.000 0.469 241 L N 5.503 126.862 121.223 0.227 0.000 2.397 241 L HA 0.268 4.602 4.340 -0.010 0.000 0.271 241 L C -0.476 176.427 176.870 0.054 0.000 1.148 241 L CA -0.440 54.430 54.840 0.049 0.000 0.825 241 L CB 0.849 42.871 42.059 -0.061 0.000 1.117 241 L HN 0.375 nan 8.230 nan 0.000 0.456 242 L N 4.559 125.788 121.223 0.010 0.000 2.305 242 L HA 0.521 4.855 4.340 -0.010 0.000 0.284 242 L C -0.542 176.316 176.870 -0.019 0.000 1.013 242 L CA 0.073 54.925 54.840 0.020 0.000 0.819 242 L CB 1.185 43.257 42.059 0.022 0.000 1.227 242 L HN 0.340 nan 8.230 nan 0.000 0.417 243 I N 5.344 125.907 120.570 -0.012 0.000 2.321 243 I HA 0.556 4.720 4.170 -0.010 0.000 0.291 243 I C 0.070 176.154 176.117 -0.055 0.000 0.998 243 I CA -0.443 60.827 61.300 -0.051 0.000 1.227 243 I CB 1.628 39.591 38.000 -0.062 0.000 1.368 243 I HN 0.788 nan 8.210 nan 0.000 0.466 244 A N 4.816 127.602 122.820 -0.057 0.000 2.249 244 A HA 0.352 4.666 4.320 -0.010 0.000 0.314 244 A C -0.569 177.002 177.584 -0.022 0.000 1.290 244 A CA -0.492 51.526 52.037 -0.032 0.000 0.893 244 A CB 0.466 19.442 19.000 -0.041 0.000 1.165 244 A HN 0.659 nan 8.150 nan 0.000 0.530 245 D N 2.607 123.027 120.400 0.033 0.000 2.441 245 D HA 0.157 4.791 4.640 -0.010 0.000 0.221 245 D C 0.187 176.545 176.300 0.097 0.000 1.156 245 D CA 0.117 54.167 54.000 0.084 0.000 0.896 245 D CB 0.549 41.491 40.800 0.236 0.000 1.028 245 D HN 0.573 nan 8.370 nan 0.000 0.509 246 E N 3.473 123.712 120.200 0.064 0.000 2.496 246 E HA 0.111 4.455 4.350 -0.010 0.000 0.202 246 E C 1.533 178.207 176.600 0.123 0.000 1.021 246 E CA -0.211 56.236 56.400 0.078 0.000 1.015 246 E CB 0.570 30.299 29.700 0.050 0.000 1.102 246 E HN 0.606 nan 8.360 nan 0.000 0.452 247 I N 0.955 121.613 120.570 0.147 0.000 2.264 247 I HA -0.285 3.879 4.170 -0.010 0.000 0.248 247 I C 2.315 178.577 176.117 0.242 0.000 1.111 247 I CA 1.368 62.781 61.300 0.188 0.000 1.382 247 I CB 0.033 38.134 38.000 0.169 0.000 1.060 247 I HN 0.138 nan 8.210 nan 0.000 0.418 248 A N -0.048 122.918 122.820 0.244 0.000 1.924 248 A HA -0.076 4.238 4.320 -0.010 0.000 0.211 248 A C 2.303 179.984 177.584 0.161 0.000 1.198 248 A CA 1.268 53.483 52.037 0.296 0.000 0.657 248 A CB -0.781 18.412 19.000 0.320 0.000 0.852 248 A HN 0.424 nan 8.150 nan 0.000 0.454 249 T N -2.147 112.463 114.554 0.095 0.000 3.088 249 T HA 0.284 4.628 4.350 -0.010 0.000 0.259 249 T C 1.113 175.829 174.700 0.028 0.000 1.122 249 T CA 0.474 62.598 62.100 0.040 0.000 1.095 249 T CB -0.505 68.376 68.868 0.022 0.000 0.930 249 T HN 0.436 nan 8.240 nan 0.000 0.508 250 G N 0.482 109.311 108.800 0.049 0.000 2.544 250 G HA2 0.391 4.346 3.960 -0.010 0.000 0.242 250 G HA3 0.391 4.346 3.960 -0.010 0.000 0.242 250 G C -0.299 174.486 174.900 -0.192 0.000 1.247 250 G CA -0.722 44.299 45.100 -0.131 0.000 0.840 250 G HN 0.343 nan 8.290 nan 0.000 0.578 251 F N -0.584 119.093 119.950 -0.455 0.000 3.023 251 F HA -0.192 4.328 4.527 -0.011 0.000 0.297 251 F C 1.724 177.200 175.800 -0.541 0.000 0.858 251 F CA 1.414 59.084 58.000 -0.548 0.000 1.222 251 F CB -1.486 37.344 39.000 -0.284 0.000 1.263 251 F HN 1.675 nan 8.300 nan 0.000 0.565 252 G N -1.118 107.345 108.800 -0.563 0.000 2.234 252 G HA2 -0.409 3.546 3.960 -0.010 0.000 0.235 252 G HA3 -0.409 3.546 3.960 -0.010 0.000 0.235 252 G C 0.932 175.743 174.900 -0.149 0.000 0.997 252 G CA 0.549 45.277 45.100 -0.620 0.000 0.623 252 G HN 0.585 nan 8.290 nan 0.000 0.514 253 R N 1.523 122.046 120.500 0.037 0.000 2.133 253 R HA -0.085 4.249 4.340 -0.010 0.000 0.247 253 R C 2.656 178.977 176.300 0.035 0.000 1.151 253 R CA 3.027 59.194 56.100 0.111 0.000 0.971 253 R CB -0.937 29.431 30.300 0.112 0.000 0.866 253 R HN 0.780 nan 8.270 nan 0.000 0.447 254 T N -4.149 110.428 114.554 0.039 0.000 3.107 254 T HA 0.317 4.661 4.350 -0.010 0.000 0.249 254 T C 1.255 176.056 174.700 0.169 0.000 1.096 254 T CA 0.392 62.544 62.100 0.087 0.000 1.012 254 T CB 0.431 69.380 68.868 0.136 0.000 0.977 254 T HN 0.421 nan 8.240 nan 0.000 0.527 255 G N 0.974 109.856 108.800 0.136 0.000 2.232 255 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.226 255 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.226 255 G C -0.050 174.974 174.900 0.208 0.000 0.996 255 G CA -0.182 45.019 45.100 0.167 0.000 0.626 255 G HN 0.639 nan 8.290 nan 0.000 0.509 256 K N -0.294 120.163 120.400 0.095 0.000 2.267 256 K HA 0.640 4.955 4.320 -0.010 0.000 0.246 256 K C 0.939 177.502 176.600 -0.063 0.000 0.954 256 K CA -0.835 55.472 56.287 0.033 0.000 0.824 256 K CB 2.322 34.623 32.500 -0.330 0.000 1.167 256 K HN 0.044 nan 8.250 nan 0.000 0.431 257 L N 1.266 122.445 121.223 -0.072 0.000 2.013 257 L HA -0.060 4.274 4.340 -0.010 0.000 0.212 257 L C -0.157 176.137 176.870 -0.959 0.000 1.073 257 L CA 2.009 56.479 54.840 -0.616 0.000 0.753 257 L CB -0.064 41.757 42.059 -0.397 0.000 0.890 257 L HN 0.444 nan 8.230 nan 0.000 0.432 258 F N -2.497 117.344 119.950 -0.182 0.000 2.551 258 F HA 0.525 5.047 4.527 -0.008 0.000 0.316 258 F C 1.009 176.739 175.800 -0.116 0.000 1.089 258 F CA -0.447 57.438 58.000 -0.191 0.000 0.915 258 F CB 1.156 40.035 39.000 -0.202 0.000 1.186 258 F HN -0.171 nan 8.300 nan 0.000 0.456 259 A N 0.432 123.319 122.820 0.111 0.000 2.070 259 A HA -0.126 4.188 4.320 -0.010 0.000 0.220 259 A C 1.938 179.605 177.584 0.137 0.000 1.159 259 A CA 1.535 53.662 52.037 0.151 0.000 0.656 259 A CB -1.162 17.904 19.000 0.111 0.000 0.800 259 A HN 0.905 nan 8.150 nan 0.000 0.453 260 C N -0.198 119.155 119.300 0.088 0.000 2.409 260 C HA -0.114 4.340 4.460 -0.010 0.000 0.284 260 C C 2.416 177.430 174.990 0.040 0.000 1.354 260 C CA 1.188 60.238 59.018 0.054 0.000 1.787 260 C CB -1.340 26.410 27.740 0.016 0.000 1.900 260 C HN 0.663 nan 8.230 nan 0.000 0.520 261 E N -0.541 119.666 120.200 0.011 0.000 2.268 261 E HA -0.185 4.159 4.350 -0.010 0.000 0.195 261 E C 1.410 177.958 176.600 -0.087 0.000 0.995 261 E CA 0.884 57.257 56.400 -0.045 0.000 0.836 261 E CB -0.196 29.460 29.700 -0.075 0.000 0.763 261 E HN 0.781 nan 8.360 nan 0.000 0.491 262 H N -0.420 118.646 119.070 -0.007 0.000 2.518 262 H HA -0.016 4.534 4.556 -0.010 0.000 0.289 262 H C 1.569 176.879 175.328 -0.030 0.000 1.051 262 H CA 1.131 57.161 56.048 -0.030 0.000 1.280 262 H CB 0.253 29.979 29.762 -0.061 0.000 1.380 262 H HN 0.149 nan 8.280 nan 0.000 0.566 263 A N -0.119 122.751 122.820 0.082 0.000 2.419 263 A HA 0.125 4.439 4.320 -0.010 0.000 0.233 263 A C 0.429 178.023 177.584 0.016 0.000 1.217 263 A CA -0.066 51.997 52.037 0.044 0.000 0.944 263 A CB 0.425 19.456 19.000 0.052 0.000 1.025 263 A HN 0.395 nan 8.150 nan 0.000 0.524 264 E N -0.620 119.586 120.200 0.010 0.000 2.360 264 E HA -0.235 4.109 4.350 -0.010 0.000 0.238 264 E C -0.288 176.312 176.600 -0.001 0.000 1.186 264 E CA 0.777 57.177 56.400 0.000 0.000 0.719 264 E CB -1.854 27.843 29.700 -0.004 0.000 1.236 264 E HN 0.863 nan 8.360 nan 0.000 0.386 265 I N -3.450 117.121 120.570 0.002 0.000 2.910 265 I HA 0.803 4.967 4.170 -0.010 0.000 0.310 265 I C -0.276 175.832 176.117 -0.014 0.000 1.043 265 I CA -0.961 60.337 61.300 -0.004 0.000 1.053 265 I CB 2.107 40.109 38.000 0.003 0.000 1.242 265 I HN -0.051 nan 8.210 nan 0.000 0.452 266 A N 3.773 126.578 122.820 -0.025 0.000 2.355 266 A HA 0.938 5.252 4.320 -0.010 0.000 0.317 266 A C -2.724 174.831 177.584 -0.048 0.000 1.094 266 A CA -1.529 50.480 52.037 -0.047 0.000 0.764 266 A CB 0.784 19.753 19.000 -0.052 0.000 1.230 266 A HN 0.674 nan 8.150 nan 0.000 0.448 267 P HA 0.317 nan 4.420 nan 0.000 0.279 267 P C -0.421 176.828 177.300 -0.085 0.000 1.276 267 P CA -0.257 62.804 63.100 -0.065 0.000 0.801 267 P CB 1.177 32.832 31.700 -0.074 0.000 1.127 268 D N -0.491 119.854 120.400 -0.092 0.000 2.213 268 D HA 0.111 4.745 4.640 -0.010 0.000 0.205 268 D C 0.556 176.767 176.300 -0.150 0.000 0.961 268 D CA 1.275 55.197 54.000 -0.130 0.000 0.853 268 D CB 0.419 41.121 40.800 -0.163 0.000 0.967 268 D HN 0.315 nan 8.370 nan 0.000 0.496 269 I N 1.133 121.624 120.570 -0.133 0.000 2.533 269 I HA 0.241 4.405 4.170 -0.010 0.000 0.290 269 I C -1.254 174.790 176.117 -0.121 0.000 1.056 269 I CA -0.876 60.341 61.300 -0.138 0.000 1.057 269 I CB 2.883 40.797 38.000 -0.143 0.000 1.240 269 I HN -0.222 nan 8.210 nan 0.000 0.423 270 L N 6.989 128.135 121.223 -0.129 0.000 2.381 270 L HA 0.630 4.964 4.340 -0.010 0.000 0.274 270 L C -1.084 175.726 176.870 -0.100 0.000 0.988 270 L CA -0.038 54.721 54.840 -0.136 0.000 0.824 270 L CB 1.366 43.297 42.059 -0.213 0.000 1.263 270 L HN 0.662 nan 8.230 nan 0.000 0.410 271 C N 5.565 124.826 119.300 -0.065 0.000 2.329 271 C HA 0.756 5.210 4.460 -0.010 0.000 0.329 271 C C -0.123 174.883 174.990 0.026 0.000 1.275 271 C CA -0.865 58.144 59.018 -0.014 0.000 1.726 271 C CB 0.471 28.208 27.740 -0.004 0.000 2.291 271 C HN 0.734 nan 8.230 nan 0.000 0.514 272 L N 2.520 123.791 121.223 0.079 0.000 2.371 272 L HA 0.933 5.267 4.340 -0.010 0.000 0.262 272 L C 0.521 177.515 176.870 0.206 0.000 1.006 272 L CA -0.036 54.907 54.840 0.172 0.000 0.818 272 L CB 2.109 44.312 42.059 0.240 0.000 1.354 272 L HN 0.901 nan 8.230 nan 0.000 0.415 273 G N -0.449 108.510 108.800 0.265 0.000 2.604 273 G HA2 0.331 4.285 3.960 -0.010 0.000 0.242 273 G HA3 0.331 4.285 3.960 -0.010 0.000 0.242 273 G C -0.583 174.437 174.900 0.201 0.000 1.208 273 G CA -0.095 45.122 45.100 0.196 0.000 0.912 273 G HN 0.530 nan 8.290 nan 0.000 0.502 274 K N -1.151 119.333 120.400 0.140 0.000 3.138 274 K HA -0.390 3.924 4.320 -0.010 0.000 0.187 274 K C 2.199 178.829 176.600 0.050 0.000 0.767 274 K CA 2.352 58.712 56.287 0.122 0.000 0.521 274 K CB -1.518 31.104 32.500 0.204 0.000 0.757 274 K HN 1.120 nan 8.250 nan 0.000 0.792 275 A N 1.054 123.914 122.820 0.066 0.000 2.178 275 A HA -0.097 4.217 4.320 -0.010 0.000 0.218 275 A C 1.929 179.292 177.584 -0.368 0.000 1.157 275 A CA 1.688 53.654 52.037 -0.118 0.000 0.689 275 A CB -0.392 18.571 19.000 -0.063 0.000 0.787 275 A HN 0.418 nan 8.150 nan 0.000 0.465 276 L N 0.663 121.679 121.223 -0.345 0.000 2.034 276 L HA -0.202 4.132 4.340 -0.010 0.000 0.217 276 L C 2.393 179.055 176.870 -0.347 0.000 1.077 276 L CA 2.948 57.467 54.840 -0.535 0.000 0.769 276 L CB -0.819 41.184 42.059 -0.093 0.000 0.890 276 L HN 0.534 nan 8.230 nan 0.000 0.435 277 T N -3.773 110.670 114.554 -0.185 0.000 3.122 277 T HA 0.400 4.745 4.350 -0.010 0.000 0.250 277 T C 1.267 175.897 174.700 -0.117 0.000 1.067 277 T CA 0.191 62.215 62.100 -0.126 0.000 0.966 277 T CB -0.356 68.469 68.868 -0.072 0.000 1.002 277 T HN 0.740 nan 8.240 nan 0.000 0.542 278 G N 1.106 109.810 108.800 -0.160 0.000 2.179 278 G HA2 0.056 4.010 3.960 -0.010 0.000 0.257 278 G HA3 0.056 4.010 3.960 -0.010 0.000 0.257 278 G C 0.994 175.802 174.900 -0.154 0.000 1.010 278 G CA 0.157 45.173 45.100 -0.140 0.000 0.736 278 G HN 1.794 nan 8.290 nan 0.000 0.513 279 G N -1.443 107.284 108.800 -0.122 0.000 2.249 279 G HA2 -0.042 3.912 3.960 -0.010 0.000 0.273 279 G HA3 -0.042 3.912 3.960 -0.010 0.000 0.273 279 G C 1.261 176.126 174.900 -0.058 0.000 1.036 279 G CA 1.778 46.829 45.100 -0.082 0.000 0.824 279 G HN 2.163 nan 8.290 nan 0.000 0.504 280 T N -3.150 111.375 114.554 -0.048 0.000 3.044 280 T HA 0.516 4.860 4.350 -0.010 0.000 0.255 280 T C 1.055 175.746 174.700 -0.016 0.000 1.073 280 T CA 1.483 63.568 62.100 -0.025 0.000 1.125 280 T CB -0.001 68.850 68.868 -0.028 0.000 0.908 280 T HN 1.601 nan 8.240 nan 0.000 0.480 281 M N -1.077 118.510 119.600 -0.023 0.000 2.956 281 M HA 0.446 4.920 4.480 -0.010 0.000 0.272 281 M C -1.227 175.060 176.300 -0.023 0.000 1.132 281 M CA -0.970 54.315 55.300 -0.026 0.000 0.805 281 M CB 1.472 34.048 32.600 -0.040 0.000 1.639 281 M HN -0.192 nan 8.290 nan 0.000 0.520 282 T N 1.401 115.939 114.554 -0.026 0.000 2.869 282 T HA 0.711 5.055 4.350 -0.010 0.000 0.295 282 T C -1.233 173.462 174.700 -0.009 0.000 0.987 282 T CA -0.156 61.938 62.100 -0.010 0.000 1.109 282 T CB 0.408 69.271 68.868 -0.008 0.000 0.932 282 T HN 0.616 nan 8.240 nan 0.000 0.518 283 L N 3.912 125.143 121.223 0.014 0.000 2.724 283 L HA 0.684 5.018 4.340 -0.010 0.000 0.258 283 L C -1.011 175.892 176.870 0.055 0.000 0.967 283 L CA -0.192 54.663 54.840 0.025 0.000 0.891 283 L CB 2.036 44.099 42.059 0.007 0.000 1.456 283 L HN 0.801 nan 8.230 nan 0.000 0.416 284 S N 2.085 117.831 115.700 0.076 0.000 2.685 284 S HA 1.059 5.523 4.470 -0.010 0.000 0.282 284 S C -1.122 173.548 174.600 0.116 0.000 1.159 284 S CA -0.172 58.090 58.200 0.104 0.000 0.833 284 S CB 1.884 65.147 63.200 0.105 0.000 1.151 284 S HN 1.709 nan 8.310 nan 0.000 0.485 285 A N 0.594 123.491 122.820 0.129 0.000 2.517 285 A HA 0.757 5.072 4.320 -0.010 0.000 0.297 285 A C -0.807 176.838 177.584 0.102 0.000 1.050 285 A CA -0.709 51.406 52.037 0.130 0.000 0.694 285 A CB 1.550 20.622 19.000 0.120 0.000 1.277 285 A HN 0.832 nan 8.150 nan 0.000 0.400 286 T N 2.632 117.253 114.554 0.112 0.000 2.791 286 T HA 0.574 4.918 4.350 -0.010 0.000 0.288 286 T C -0.621 174.088 174.700 0.015 0.000 0.999 286 T CA -0.132 61.986 62.100 0.031 0.000 0.952 286 T CB 0.444 69.303 68.868 -0.015 0.000 0.938 286 T HN 0.410 nan 8.240 nan 0.000 0.444 287 L N 2.479 123.677 121.223 -0.041 0.000 2.334 287 L HA 0.840 5.175 4.340 -0.010 0.000 0.272 287 L C 0.675 177.483 176.870 -0.103 0.000 1.020 287 L CA -0.171 54.634 54.840 -0.058 0.000 0.812 287 L CB 2.010 44.021 42.059 -0.080 0.000 1.264 287 L HN 0.636 nan 8.230 nan 0.000 0.439 288 T N -1.009 113.484 114.554 -0.103 0.000 2.681 288 T HA 0.603 4.947 4.350 -0.010 0.000 0.296 288 T C -0.665 173.969 174.700 -0.111 0.000 1.157 288 T CA -0.078 61.941 62.100 -0.135 0.000 1.025 288 T CB 1.340 70.098 68.868 -0.183 0.000 1.441 288 T HN 0.766 nan 8.240 nan 0.000 0.504 289 T N -0.411 114.068 114.554 -0.126 0.000 2.881 289 T HA 0.445 4.789 4.350 -0.010 0.000 0.278 289 T C 1.183 175.837 174.700 -0.076 0.000 0.982 289 T CA -0.569 61.474 62.100 -0.095 0.000 0.989 289 T CB 1.131 69.936 68.868 -0.105 0.000 1.058 289 T HN 0.637 nan 8.240 nan 0.000 0.529 290 R N 0.228 120.699 120.500 -0.049 0.000 2.096 290 R HA -0.112 4.222 4.340 -0.010 0.000 0.235 290 R C 2.300 178.586 176.300 -0.022 0.000 1.127 290 R CA 1.746 57.828 56.100 -0.030 0.000 0.968 290 R CB -0.490 29.798 30.300 -0.019 0.000 0.861 290 R HN 0.860 nan 8.270 nan 0.000 0.440 291 E N -0.249 119.936 120.200 -0.025 0.000 2.058 291 E HA -0.147 4.197 4.350 -0.010 0.000 0.194 291 E C 1.689 178.321 176.600 0.054 0.000 0.997 291 E CA 1.888 58.294 56.400 0.011 0.000 0.801 291 E CB -0.244 29.459 29.700 0.004 0.000 0.746 291 E HN 0.191 nan 8.360 nan 0.000 0.450 292 V N 0.690 120.573 119.914 -0.052 0.000 2.323 292 V HA -0.155 3.959 4.120 -0.010 0.000 0.244 292 V C 2.397 178.484 176.094 -0.013 0.000 1.041 292 V CA 1.702 63.956 62.300 -0.077 0.000 1.025 292 V CB -0.893 30.739 31.823 -0.318 0.000 0.656 292 V HN 0.471 nan 8.190 nan 0.000 0.451 293 A N -0.392 122.396 122.820 -0.054 0.000 1.902 293 A HA -0.224 4.090 4.320 -0.010 0.000 0.217 293 A C 2.171 179.758 177.584 0.006 0.000 1.181 293 A CA 1.845 53.857 52.037 -0.040 0.000 0.623 293 A CB -0.410 18.569 19.000 -0.036 0.000 0.818 293 A HN 0.622 nan 8.150 nan 0.000 0.443 294 E N -0.973 119.232 120.200 0.009 0.000 2.107 294 E HA -0.095 4.249 4.350 -0.010 0.000 0.191 294 E C 2.046 178.652 176.600 0.010 0.000 0.982 294 E CA 1.371 57.778 56.400 0.012 0.000 0.809 294 E CB -0.277 29.426 29.700 0.005 0.000 0.756 294 E HN 0.570 nan 8.360 nan 0.000 0.459 295 T N 1.640 116.200 114.554 0.011 0.000 2.746 295 T HA -0.135 4.209 4.350 -0.010 0.000 0.267 295 T C 1.980 176.663 174.700 -0.030 0.000 1.039 295 T CA 0.908 62.984 62.100 -0.040 0.000 1.142 295 T CB -0.172 68.630 68.868 -0.109 0.000 0.866 295 T HN 0.107 nan 8.240 nan 0.000 0.444 296 I N 0.983 121.568 120.570 0.024 0.000 2.226 296 I HA -0.159 4.005 4.170 -0.010 0.000 0.245 296 I C 2.588 178.745 176.117 0.067 0.000 1.100 296 I CA 0.980 62.315 61.300 0.058 0.000 1.374 296 I CB -0.294 37.770 38.000 0.106 0.000 1.057 296 I HN 0.163 nan 8.210 nan 0.000 0.413 297 S N 0.674 116.411 115.700 0.063 0.000 2.447 297 S HA -0.077 4.387 4.470 -0.010 0.000 0.233 297 S C 1.529 176.149 174.600 0.033 0.000 1.006 297 S CA 0.878 59.114 58.200 0.061 0.000 0.957 297 S CB -0.253 62.982 63.200 0.058 0.000 0.773 297 S HN 0.437 nan 8.310 nan 0.000 0.507 298 N N 1.229 119.938 118.700 0.014 0.000 2.412 298 N HA 0.115 4.850 4.740 -0.010 0.000 0.184 298 N C 0.891 176.399 175.510 -0.003 0.000 1.101 298 N CA 0.120 53.171 53.050 0.001 0.000 0.881 298 N CB -0.169 38.311 38.487 -0.013 0.000 0.969 298 N HN 0.359 nan 8.380 nan 0.000 0.459 299 G N 0.323 109.125 108.800 0.003 0.000 2.653 299 G HA2 0.021 3.975 3.960 -0.010 0.000 0.265 299 G HA3 0.021 3.975 3.960 -0.010 0.000 0.265 299 G C 0.818 175.725 174.900 0.013 0.000 1.237 299 G CA -0.342 44.760 45.100 0.003 0.000 0.946 299 G HN 0.083 nan 8.290 nan 0.000 0.522 300 E N -0.373 119.834 120.200 0.013 0.000 2.130 300 E HA -0.217 4.127 4.350 -0.010 0.000 0.196 300 E C 2.789 179.399 176.600 0.017 0.000 0.998 300 E CA 1.239 57.647 56.400 0.013 0.000 0.806 300 E CB -0.127 29.582 29.700 0.015 0.000 0.738 300 E HN 0.466 nan 8.360 nan 0.000 0.459 301 A N 0.028 122.862 122.820 0.024 0.000 1.933 301 A HA -0.021 4.293 4.320 -0.010 0.000 0.218 301 A C 2.100 179.700 177.584 0.027 0.000 1.175 301 A CA 1.678 53.730 52.037 0.024 0.000 0.628 301 A CB -0.597 18.422 19.000 0.031 0.000 0.814 301 A HN 0.425 nan 8.150 nan 0.000 0.444 302 G N -2.588 106.232 108.800 0.033 0.000 2.176 302 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.253 302 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.253 302 G C 0.535 175.466 174.900 0.051 0.000 0.979 302 G CA 0.674 45.794 45.100 0.033 0.000 0.641 302 G HN 2.105 nan 8.290 nan 0.000 0.530 303 C N -2.722 116.621 119.300 0.072 0.000 3.295 303 C HA 0.744 5.198 4.460 -0.010 0.000 0.341 303 C C -0.282 174.813 174.990 0.174 0.000 1.418 303 C CA -1.494 57.593 59.018 0.115 0.000 1.240 303 C CB 0.827 28.624 27.740 0.094 0.000 1.562 303 C HN 1.247 nan 8.230 nan 0.000 0.457 304 F N 2.984 122.978 119.950 0.073 0.000 2.444 304 F HA 0.563 5.080 4.527 -0.016 0.000 0.360 304 F C 0.617 176.480 175.800 0.105 0.000 1.106 304 F CA -1.150 56.892 58.000 0.070 0.000 1.170 304 F CB 0.747 39.788 39.000 0.067 0.000 1.113 304 F HN 0.572 nan 8.300 nan 0.000 0.521 305 M N 7.511 126.857 119.600 -0.423 0.000 3.254 305 M HA 0.110 4.584 4.480 -0.010 0.000 0.257 305 M C -1.015 174.995 176.300 -0.483 0.000 1.490 305 M CA 0.600 55.696 55.300 -0.340 0.000 1.620 305 M CB -1.488 31.001 32.600 -0.184 0.000 1.157 305 M HN 0.748 nan 8.290 nan 0.000 0.541 306 H N -0.639 118.133 119.070 -0.496 0.000 3.094 306 H HA 0.568 5.116 4.556 -0.012 0.000 0.346 306 H C -0.695 174.738 175.328 0.176 0.000 1.238 306 H CA -0.226 55.657 56.048 -0.274 0.000 1.209 306 H CB 1.781 31.179 29.762 -0.607 0.000 1.911 306 H HN 0.583 nan 8.280 nan 0.000 0.540 307 G N 4.065 113.022 108.800 0.262 0.000 2.802 307 G HA2 0.198 4.152 3.960 -0.010 0.000 0.273 307 G HA3 0.198 4.152 3.960 -0.010 0.000 0.273 307 G C -3.182 171.819 174.900 0.169 0.000 3.313 307 G CA -0.879 44.413 45.100 0.320 0.000 0.606 307 G HN 0.416 nan 8.290 nan 0.000 0.377 308 P HA 0.345 nan 4.420 nan 0.000 0.275 308 P C 1.417 178.785 177.300 0.113 0.000 1.228 308 P CA -0.203 62.996 63.100 0.166 0.000 0.786 308 P CB 1.082 32.935 31.700 0.254 0.000 0.927 309 T N 1.003 115.585 114.554 0.048 0.000 2.624 309 T HA -0.214 4.130 4.350 -0.010 0.000 0.266 309 T C 0.922 175.509 174.700 -0.188 0.000 1.050 309 T CA 1.820 63.855 62.100 -0.109 0.000 1.163 309 T CB -0.762 67.975 68.868 -0.218 0.000 0.861 309 T HN 0.386 nan 8.240 nan 0.000 0.443 310 F N 0.613 120.574 119.950 0.018 0.000 2.664 310 F HA 0.418 4.940 4.527 -0.009 0.000 0.301 310 F C 0.839 176.670 175.800 0.052 0.000 1.126 310 F CA -0.619 57.347 58.000 -0.056 0.000 1.373 310 F CB -0.665 38.200 39.000 -0.226 0.000 1.042 310 F HN 0.131 nan 8.300 nan 0.000 0.535 311 M N 0.354 120.054 119.600 0.166 0.000 2.255 311 M HA 0.155 4.630 4.480 -0.010 0.000 0.356 311 M C 1.401 177.602 176.300 -0.165 0.000 1.338 311 M CA 1.567 56.888 55.300 0.035 0.000 0.962 311 M CB 0.136 32.765 32.600 0.048 0.000 1.877 311 M HN 0.500 nan 8.290 nan 0.000 0.463 312 G N 3.272 111.848 108.800 -0.374 0.000 2.168 312 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.263 312 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.263 312 G C 0.049 174.851 174.900 -0.162 0.000 0.977 312 G CA 0.554 45.234 45.100 -0.700 0.000 0.659 312 G HN 1.043 nan 8.290 nan 0.000 0.533 313 N N 1.265 120.005 118.700 0.066 0.000 2.047 313 N HA 0.100 4.834 4.740 -0.010 0.000 0.292 313 N C -0.221 175.336 175.510 0.079 0.000 1.356 313 N CA 0.071 53.261 53.050 0.232 0.000 0.836 313 N CB 0.574 39.168 38.487 0.179 0.000 1.113 313 N HN 0.179 nan 8.380 nan 0.000 0.495 314 P HA -0.223 nan 4.420 nan 0.000 0.216 314 P C 1.500 178.774 177.300 -0.043 0.000 1.157 314 P CA 0.789 63.779 63.100 -0.184 0.000 0.880 314 P CB 0.086 31.555 31.700 -0.386 0.000 0.791 315 L N -0.307 120.910 121.223 -0.009 0.000 1.989 315 L HA -0.137 4.197 4.340 -0.010 0.000 0.211 315 L C 2.263 179.127 176.870 -0.009 0.000 1.071 315 L CA 2.345 57.181 54.840 -0.007 0.000 0.749 315 L CB -1.644 40.414 42.059 -0.001 0.000 0.890 315 L HN -0.097 nan 8.230 nan 0.000 0.431 316 A N -1.529 121.288 122.820 -0.005 0.000 1.933 316 A HA -0.223 4.091 4.320 -0.010 0.000 0.218 316 A C 2.393 179.971 177.584 -0.011 0.000 1.175 316 A CA 1.744 53.773 52.037 -0.014 0.000 0.628 316 A CB -1.472 17.519 19.000 -0.015 0.000 0.814 316 A HN 0.646 nan 8.150 nan 0.000 0.444 317 C N -1.054 118.250 119.300 0.007 0.000 2.425 317 C HA 0.053 4.507 4.460 -0.010 0.000 0.277 317 C C 3.302 178.298 174.990 0.010 0.000 1.280 317 C CA 0.755 59.783 59.018 0.018 0.000 1.744 317 C CB -1.313 26.466 27.740 0.065 0.000 1.989 317 C HN 0.705 nan 8.230 nan 0.000 0.491 318 A N 0.444 123.268 122.820 0.007 0.000 1.902 318 A HA 0.080 4.394 4.320 -0.010 0.000 0.217 318 A C 2.355 179.926 177.584 -0.021 0.000 1.181 318 A CA 2.005 54.041 52.037 -0.002 0.000 0.623 318 A CB -0.824 18.174 19.000 -0.004 0.000 0.818 318 A HN 0.562 nan 8.150 nan 0.000 0.443 319 A N -0.128 122.675 122.820 -0.028 0.000 1.898 319 A HA 0.189 4.503 4.320 -0.010 0.000 0.216 319 A C 2.503 180.047 177.584 -0.067 0.000 1.181 319 A CA 2.006 54.015 52.037 -0.046 0.000 0.620 319 A CB -0.998 17.977 19.000 -0.042 0.000 0.819 319 A HN 1.025 nan 8.150 nan 0.000 0.442 320 A N 0.219 123.001 122.820 -0.063 0.000 1.902 320 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 320 A C 1.956 179.491 177.584 -0.082 0.000 1.181 320 A CA 1.747 53.729 52.037 -0.092 0.000 0.623 320 A CB -0.636 18.322 19.000 -0.070 0.000 0.818 320 A HN 0.534 nan 8.150 nan 0.000 0.443 321 N N 0.464 119.138 118.700 -0.044 0.000 2.104 321 N HA -0.135 4.599 4.740 -0.010 0.000 0.190 321 N C 1.901 177.381 175.510 -0.050 0.000 1.024 321 N CA 1.624 54.657 53.050 -0.028 0.000 0.853 321 N CB -0.538 37.947 38.487 -0.004 0.000 1.008 321 N HN 0.475 nan 8.380 nan 0.000 0.424 322 A N 0.151 122.930 122.820 -0.068 0.000 1.898 322 A HA -0.106 4.208 4.320 -0.010 0.000 0.216 322 A C 2.467 179.944 177.584 -0.179 0.000 1.181 322 A CA 1.880 53.855 52.037 -0.102 0.000 0.620 322 A CB -0.853 18.090 19.000 -0.095 0.000 0.819 322 A HN 0.334 nan 8.150 nan 0.000 0.442 323 S N -0.399 115.197 115.700 -0.172 0.000 2.368 323 S HA -0.101 4.363 4.470 -0.010 0.000 0.225 323 S C 1.936 176.468 174.600 -0.114 0.000 1.030 323 S CA 1.498 59.594 58.200 -0.172 0.000 0.999 323 S CB -0.475 62.676 63.200 -0.081 0.000 0.844 323 S HN 0.487 nan 8.310 nan 0.000 0.459 324 L N 0.995 122.155 121.223 -0.106 0.000 2.093 324 L HA 0.006 4.341 4.340 -0.010 0.000 0.208 324 L C 2.986 179.850 176.870 -0.010 0.000 1.085 324 L CA 1.023 55.835 54.840 -0.048 0.000 0.755 324 L CB -0.742 41.309 42.059 -0.013 0.000 0.904 324 L HN 0.413 nan 8.230 nan 0.000 0.435 325 A N 0.603 123.401 122.820 -0.038 0.000 1.908 325 A HA -0.206 4.108 4.320 -0.010 0.000 0.218 325 A C 2.215 179.784 177.584 -0.025 0.000 1.181 325 A CA 1.612 53.637 52.037 -0.020 0.000 0.627 325 A CB -0.673 18.307 19.000 -0.033 0.000 0.818 325 A HN 0.352 nan 8.150 nan 0.000 0.445 326 I N -0.312 120.189 120.570 -0.115 0.000 2.163 326 I HA -0.271 3.893 4.170 -0.010 0.000 0.243 326 I C 2.217 178.372 176.117 0.064 0.000 1.085 326 I CA 1.212 62.436 61.300 -0.127 0.000 1.347 326 I CB -0.324 37.372 38.000 -0.506 0.000 1.044 326 I HN 0.286 nan 8.210 nan 0.000 0.408 327 L N 0.194 121.487 121.223 0.117 0.000 2.275 327 L HA -0.173 4.162 4.340 -0.010 0.000 0.215 327 L C 2.242 179.296 176.870 0.306 0.000 1.119 327 L CA 1.082 56.078 54.840 0.261 0.000 0.790 327 L CB -0.580 41.524 42.059 0.075 0.000 0.919 327 L HN 0.296 nan 8.230 nan 0.000 0.443 328 E N -0.111 120.193 120.200 0.174 0.000 2.268 328 E HA -0.162 4.183 4.350 -0.010 0.000 0.195 328 E C 2.218 178.900 176.600 0.137 0.000 0.995 328 E CA 1.190 57.682 56.400 0.153 0.000 0.836 328 E CB 0.018 29.775 29.700 0.095 0.000 0.763 328 E HN 0.516 nan 8.360 nan 0.000 0.491 329 S N -0.413 115.367 115.700 0.133 0.000 2.474 329 S HA -0.044 4.420 4.470 -0.010 0.000 0.235 329 S C 1.845 176.491 174.600 0.076 0.000 0.997 329 S CA 0.740 58.996 58.200 0.093 0.000 0.949 329 S CB -0.184 63.069 63.200 0.088 0.000 0.766 329 S HN 0.393 nan 8.310 nan 0.000 0.517 330 G N 1.297 110.174 108.800 0.129 0.000 2.189 330 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.267 330 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.267 330 G C 0.470 175.230 174.900 -0.233 0.000 0.975 330 G CA 0.551 45.616 45.100 -0.057 0.000 0.644 330 G HN 0.546 nan 8.290 nan 0.000 0.537 331 D N -0.023 120.365 120.400 -0.021 0.000 2.218 331 D HA -0.085 4.549 4.640 -0.010 0.000 0.204 331 D C 2.273 178.560 176.300 -0.021 0.000 0.976 331 D CA 1.352 55.341 54.000 -0.017 0.000 0.853 331 D CB -0.439 40.410 40.800 0.082 0.000 0.939 331 D HN 0.871 nan 8.370 nan 0.000 0.481 332 W N 1.391 122.720 121.300 0.049 0.000 2.350 332 W HA -0.160 4.494 4.660 -0.009 0.000 0.289 332 W C 1.465 177.908 176.519 -0.127 0.000 1.215 332 W CA 0.455 57.797 57.345 -0.004 0.000 1.236 332 W CB -0.974 28.528 29.460 0.070 0.000 1.130 332 W HN 0.048 nan 8.180 nan 0.000 0.541 333 Q N 0.851 119.980 119.800 -1.117 0.000 2.030 333 Q HA -0.303 4.031 4.340 -0.010 0.000 0.204 333 Q C 2.364 178.105 176.000 -0.431 0.000 0.986 333 Q CA 2.524 57.681 55.803 -1.076 0.000 0.843 333 Q CB -0.456 27.610 28.738 -1.121 0.000 0.904 333 Q HN 0.256 nan 8.270 nan 0.000 0.420 334 Q N 0.702 120.316 119.800 -0.309 0.000 2.123 334 Q HA -0.141 4.194 4.340 -0.010 0.000 0.199 334 Q C 1.843 177.783 176.000 -0.101 0.000 0.966 334 Q CA 1.492 57.195 55.803 -0.167 0.000 0.845 334 Q CB 0.060 28.724 28.738 -0.124 0.000 0.907 334 Q HN 0.323 nan 8.270 nan 0.000 0.439 335 Q N -0.970 118.786 119.800 -0.073 0.000 2.030 335 Q HA -0.155 4.179 4.340 -0.010 0.000 0.204 335 Q C 2.059 178.035 176.000 -0.039 0.000 0.986 335 Q CA 1.967 57.764 55.803 -0.010 0.000 0.843 335 Q CB -0.115 28.666 28.738 0.072 0.000 0.904 335 Q HN 0.273 nan 8.270 nan 0.000 0.420 336 V N 0.673 120.524 119.914 -0.105 0.000 2.358 336 V HA -0.259 3.855 4.120 -0.010 0.000 0.246 336 V C 2.211 178.269 176.094 -0.060 0.000 1.047 336 V CA 1.674 63.901 62.300 -0.121 0.000 1.035 336 V CB -0.949 30.770 31.823 -0.173 0.000 0.658 336 V HN 0.416 nan 8.190 nan 0.000 0.452 337 A N -0.009 122.768 122.820 -0.071 0.000 1.908 337 A HA -0.268 4.046 4.320 -0.010 0.000 0.218 337 A C 1.984 179.548 177.584 -0.033 0.000 1.181 337 A CA 2.156 54.161 52.037 -0.053 0.000 0.627 337 A CB -0.613 18.341 19.000 -0.077 0.000 0.818 337 A HN 0.538 nan 8.150 nan 0.000 0.445 338 D N -0.246 120.135 120.400 -0.030 0.000 2.144 338 D HA -0.064 4.570 4.640 -0.010 0.000 0.200 338 D C 1.815 178.116 176.300 0.002 0.000 0.978 338 D CA 0.883 54.875 54.000 -0.012 0.000 0.833 338 D CB -0.295 40.501 40.800 -0.007 0.000 0.961 338 D HN 0.521 nan 8.370 nan 0.000 0.470 339 I N 0.909 121.483 120.570 0.007 0.000 2.226 339 I HA -0.224 3.940 4.170 -0.010 0.000 0.245 339 I C 2.448 178.575 176.117 0.017 0.000 1.100 339 I CA 1.005 62.318 61.300 0.023 0.000 1.374 339 I CB -0.084 37.939 38.000 0.039 0.000 1.057 339 I HN -0.004 nan 8.210 nan 0.000 0.413 340 E N 0.751 120.954 120.200 0.006 0.000 2.058 340 E HA -0.220 4.124 4.350 -0.010 0.000 0.194 340 E C 2.302 178.905 176.600 0.005 0.000 0.997 340 E CA 1.791 58.194 56.400 0.004 0.000 0.801 340 E CB 0.095 29.794 29.700 -0.002 0.000 0.746 340 E HN 0.254 nan 8.360 nan 0.000 0.450 341 V N 1.043 120.959 119.914 0.002 0.000 2.343 341 V HA -0.289 3.825 4.120 -0.010 0.000 0.247 341 V C 2.587 178.686 176.094 0.009 0.000 1.051 341 V CA 2.301 64.603 62.300 0.003 0.000 1.036 341 V CB -0.637 31.186 31.823 -0.001 0.000 0.654 341 V HN 0.397 nan 8.190 nan 0.000 0.451 342 Q N -0.584 119.224 119.800 0.013 0.000 2.119 342 Q HA -0.160 4.174 4.340 -0.010 0.000 0.201 342 Q C 2.265 178.278 176.000 0.021 0.000 0.972 342 Q CA 1.553 57.367 55.803 0.018 0.000 0.847 342 Q CB -0.099 28.652 28.738 0.021 0.000 0.903 342 Q HN 0.608 nan 8.270 nan 0.000 0.433 343 L N 0.086 121.323 121.223 0.022 0.000 2.017 343 L HA -0.209 4.125 4.340 -0.010 0.000 0.208 343 L C 2.688 179.572 176.870 0.023 0.000 1.073 343 L CA 1.313 56.169 54.840 0.026 0.000 0.745 343 L CB -0.406 41.670 42.059 0.027 0.000 0.894 343 L HN 0.207 nan 8.230 nan 0.000 0.432 344 R N -0.029 120.482 120.500 0.017 0.000 2.080 344 R HA -0.208 4.126 4.340 -0.010 0.000 0.236 344 R C 2.177 178.488 176.300 0.017 0.000 1.137 344 R CA 1.714 57.823 56.100 0.015 0.000 0.943 344 R CB -0.454 29.852 30.300 0.010 0.000 0.846 344 R HN 0.457 nan 8.270 nan 0.000 0.431 345 E N 0.695 120.905 120.200 0.017 0.000 2.051 345 E HA -0.195 4.149 4.350 -0.010 0.000 0.192 345 E C 2.104 178.718 176.600 0.022 0.000 0.991 345 E CA 1.228 57.638 56.400 0.017 0.000 0.799 345 E CB 0.094 29.803 29.700 0.016 0.000 0.748 345 E HN 0.397 nan 8.360 nan 0.000 0.449 346 Q N -0.321 119.494 119.800 0.025 0.000 2.389 346 Q HA 0.034 4.368 4.340 -0.010 0.000 0.204 346 Q C 1.931 177.954 176.000 0.037 0.000 0.944 346 Q CA 0.416 56.237 55.803 0.031 0.000 0.908 346 Q CB 0.389 29.146 28.738 0.031 0.000 1.002 346 Q HN 0.296 nan 8.270 nan 0.000 0.493 347 L N -0.399 120.845 121.223 0.036 0.000 2.513 347 L HA 0.159 4.493 4.340 -0.010 0.000 0.222 347 L C 2.276 179.168 176.870 0.037 0.000 1.096 347 L CA 0.136 55.001 54.840 0.042 0.000 0.857 347 L CB -0.234 41.851 42.059 0.044 0.000 1.026 347 L HN 0.125 nan 8.230 nan 0.000 0.469 348 A N 1.479 124.317 122.820 0.029 0.000 1.917 348 A HA -0.154 4.160 4.320 -0.010 0.000 0.219 348 A C -0.184 177.413 177.584 0.023 0.000 1.182 348 A CA 1.777 53.828 52.037 0.023 0.000 0.633 348 A CB -1.708 17.303 19.000 0.019 0.000 0.819 348 A HN 0.271 nan 8.150 nan 0.000 0.448 349 P HA -0.043 nan 4.420 nan 0.000 0.222 349 P C 1.476 178.792 177.300 0.026 0.000 1.147 349 P CA 1.417 64.532 63.100 0.025 0.000 0.790 349 P CB -0.096 31.622 31.700 0.030 0.000 0.780 350 A N 0.162 123.003 122.820 0.035 0.000 2.070 350 A HA -0.193 4.121 4.320 -0.010 0.000 0.220 350 A C 2.138 179.733 177.584 0.019 0.000 1.159 350 A CA 1.137 53.197 52.037 0.037 0.000 0.656 350 A CB -0.976 18.057 19.000 0.054 0.000 0.800 350 A HN 0.111 nan 8.150 nan 0.000 0.453 351 R N -0.337 120.171 120.500 0.014 0.000 2.293 351 R HA -0.086 4.248 4.340 -0.010 0.000 0.219 351 R C 0.344 176.640 176.300 -0.007 0.000 1.091 351 R CA 1.168 57.269 56.100 0.003 0.000 1.004 351 R CB -0.108 30.195 30.300 0.006 0.000 0.865 351 R HN 0.457 nan 8.270 nan 0.000 0.469 352 D N -0.076 120.321 120.400 -0.004 0.000 2.360 352 D HA 0.095 4.729 4.640 -0.010 0.000 0.210 352 D C 0.091 176.380 176.300 -0.019 0.000 1.047 352 D CA 0.148 54.142 54.000 -0.010 0.000 0.854 352 D CB 0.427 41.225 40.800 -0.003 0.000 0.936 352 D HN 0.114 nan 8.370 nan 0.000 0.514 353 A N 0.870 123.678 122.820 -0.020 0.000 2.401 353 A HA 0.107 4.421 4.320 -0.010 0.000 0.259 353 A C 1.339 178.881 177.584 -0.069 0.000 1.103 353 A CA -0.236 51.780 52.037 -0.035 0.000 0.789 353 A CB 0.773 19.761 19.000 -0.019 0.000 1.035 353 A HN 0.007 nan 8.150 nan 0.000 0.491 354 E N 1.885 122.031 120.200 -0.088 0.000 2.153 354 E HA -0.163 4.181 4.350 -0.010 0.000 0.194 354 E C 1.190 177.672 176.600 -0.197 0.000 0.988 354 E CA 1.283 57.611 56.400 -0.121 0.000 0.811 354 E CB -0.084 29.550 29.700 -0.111 0.000 0.746 354 E HN 0.698 nan 8.360 nan 0.000 0.466 355 M N 0.460 119.911 119.600 -0.249 0.000 2.630 355 M HA 0.041 4.515 4.480 -0.010 0.000 0.254 355 M C -0.004 176.101 176.300 -0.324 0.000 1.092 355 M CA 0.448 55.494 55.300 -0.424 0.000 1.087 355 M CB 0.196 32.440 32.600 -0.593 0.000 1.453 355 M HN -0.137 nan 8.290 nan 0.000 0.509 356 V N 0.523 120.331 119.914 -0.177 0.000 2.383 356 V HA 0.362 4.476 4.120 -0.010 0.000 0.275 356 V C 1.158 177.201 176.094 -0.085 0.000 1.036 356 V CA -0.276 61.964 62.300 -0.100 0.000 0.889 356 V CB 1.046 32.846 31.823 -0.038 0.000 0.985 356 V HN 0.322 nan 8.190 nan 0.000 0.459 357 A N 3.822 126.599 122.820 -0.070 0.000 1.943 357 A HA 0.209 4.523 4.320 -0.010 0.000 0.213 357 A C 0.659 178.229 177.584 -0.024 0.000 1.181 357 A CA 0.932 52.938 52.037 -0.051 0.000 0.653 357 A CB 0.042 19.014 19.000 -0.046 0.000 0.833 357 A HN 0.783 nan 8.150 nan 0.000 0.451 358 D N -2.473 117.922 120.400 -0.009 0.000 2.803 358 D HA 0.457 5.091 4.640 -0.010 0.000 0.218 358 D C -1.717 174.594 176.300 0.018 0.000 1.245 358 D CA -0.201 53.801 54.000 0.004 0.000 0.821 358 D CB 1.999 42.803 40.800 0.007 0.000 1.626 358 D HN -0.039 nan 8.370 nan 0.000 0.487 359 V N 3.614 123.540 119.914 0.019 0.000 2.487 359 V HA 0.695 4.809 4.120 -0.010 0.000 0.298 359 V C -0.387 175.720 176.094 0.021 0.000 1.028 359 V CA -0.657 61.659 62.300 0.027 0.000 0.860 359 V CB 1.482 33.322 31.823 0.028 0.000 0.991 359 V HN 0.616 nan 8.190 nan 0.000 0.427 360 R N 3.341 123.854 120.500 0.021 0.000 2.651 360 R HA 0.928 5.262 4.340 -0.010 0.000 0.278 360 R C -2.124 174.178 176.300 0.004 0.000 1.010 360 R CA -0.803 55.303 56.100 0.010 0.000 0.896 360 R CB 2.304 32.607 30.300 0.004 0.000 1.211 360 R HN 0.329 nan 8.270 nan 0.000 0.456 361 V N 3.071 122.982 119.914 -0.006 0.000 2.760 361 V HA 0.566 4.680 4.120 -0.010 0.000 0.309 361 V C -1.384 174.692 176.094 -0.030 0.000 1.077 361 V CA -0.863 61.431 62.300 -0.010 0.000 0.910 361 V CB 1.969 33.793 31.823 0.003 0.000 1.008 361 V HN 0.698 nan 8.190 nan 0.000 0.424 362 L N 4.056 125.256 121.223 -0.040 0.000 2.516 362 L HA 0.851 5.185 4.340 -0.010 0.000 0.267 362 L C 0.437 177.289 176.870 -0.029 0.000 0.957 362 L CA 1.293 56.100 54.840 -0.056 0.000 0.860 362 L CB 1.387 43.379 42.059 -0.111 0.000 1.265 362 L HN 1.050 nan 8.230 nan 0.000 0.403 363 G N 3.975 112.772 108.800 -0.005 0.000 2.634 363 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.309 363 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.309 363 G C 0.528 175.431 174.900 0.005 0.000 1.265 363 G CA 0.532 45.637 45.100 0.009 0.000 0.998 363 G HN 1.812 nan 8.290 nan 0.000 0.551 364 A N -0.021 122.809 122.820 0.015 0.000 2.988 364 A HA 0.670 4.984 4.320 -0.010 0.000 0.288 364 A C 0.367 177.985 177.584 0.057 0.000 1.385 364 A CA 0.087 52.157 52.037 0.055 0.000 1.001 364 A CB -0.509 18.562 19.000 0.118 0.000 1.071 364 A HN 0.706 nan 8.150 nan 0.000 0.608 365 I N 0.123 120.703 120.570 0.017 0.000 2.447 365 I HA 0.514 4.678 4.170 -0.010 0.000 0.287 365 I C 0.267 176.392 176.117 0.014 0.000 1.023 365 I CA -0.622 60.676 61.300 -0.003 0.000 1.083 365 I CB 2.311 40.264 38.000 -0.077 0.000 1.245 365 I HN 0.252 nan 8.210 nan 0.000 0.434 366 G N 5.722 114.553 108.800 0.052 0.000 2.644 366 G HA2 0.641 4.595 3.960 -0.010 0.000 0.300 366 G HA3 0.641 4.595 3.960 -0.010 0.000 0.300 366 G C -1.146 173.810 174.900 0.094 0.000 1.395 366 G CA -0.385 44.749 45.100 0.056 0.000 0.964 366 G HN 0.310 nan 8.290 nan 0.000 0.511 367 V N 2.505 122.463 119.914 0.075 0.000 2.487 367 V HA 0.475 4.589 4.120 -0.010 0.000 0.298 367 V C -0.310 175.838 176.094 0.090 0.000 1.028 367 V CA -0.786 61.576 62.300 0.104 0.000 0.860 367 V CB 1.884 33.741 31.823 0.056 0.000 0.991 367 V HN 0.521 nan 8.190 nan 0.000 0.427 368 V N 4.183 124.168 119.914 0.120 0.000 2.304 368 V HA 0.357 4.472 4.120 -0.010 0.000 0.278 368 V C 0.106 176.268 176.094 0.114 0.000 1.018 368 V CA -0.477 61.886 62.300 0.104 0.000 0.814 368 V CB 1.301 33.196 31.823 0.121 0.000 1.021 368 V HN 0.968 nan 8.190 nan 0.000 0.440 369 E N 3.724 123.967 120.200 0.073 0.000 2.200 369 E HA 0.471 4.815 4.350 -0.010 0.000 0.283 369 E C 0.128 176.746 176.600 0.029 0.000 1.015 369 E CA -0.383 56.051 56.400 0.057 0.000 0.819 369 E CB 1.207 30.923 29.700 0.028 0.000 1.081 369 E HN 0.787 nan 8.360 nan 0.000 0.397 370 T N 0.502 115.078 114.554 0.037 0.000 2.936 370 T HA 0.215 4.559 4.350 -0.010 0.000 0.282 370 T C 1.226 175.871 174.700 -0.091 0.000 1.003 370 T CA -0.081 61.989 62.100 -0.049 0.000 1.005 370 T CB 1.439 70.306 68.868 -0.001 0.000 1.097 370 T HN 0.516 nan 8.240 nan 0.000 0.532 371 T N -2.347 112.066 114.554 -0.235 0.000 3.014 371 T HA 0.112 4.456 4.350 -0.010 0.000 0.263 371 T C 0.370 175.083 174.700 0.022 0.000 1.078 371 T CA 0.513 62.491 62.100 -0.204 0.000 1.135 371 T CB -0.364 68.253 68.868 -0.418 0.000 0.895 371 T HN 0.716 nan 8.240 nan 0.000 0.480 372 H N 1.150 120.152 119.070 -0.112 0.000 2.797 372 H HA 0.603 5.153 4.556 -0.010 0.000 0.372 372 H C -2.902 172.507 175.328 0.136 0.000 1.168 372 H CA -3.113 52.929 56.048 -0.009 0.000 1.163 372 H CB 1.124 30.873 29.762 -0.021 0.000 1.778 372 H HN 0.045 nan 8.280 nan 0.000 0.551 373 P HA 0.044 nan 4.420 nan 0.000 0.274 373 P C -0.164 177.324 177.300 0.314 0.000 1.231 373 P CA -0.523 62.710 63.100 0.222 0.000 0.790 373 P CB 0.599 32.368 31.700 0.115 0.000 0.951 374 V N -0.494 119.538 119.914 0.198 0.000 2.881 374 V HA 0.329 4.443 4.120 -0.010 0.000 0.303 374 V C 0.418 176.507 176.094 -0.007 0.000 1.070 374 V CA -0.621 61.681 62.300 0.002 0.000 1.074 374 V CB 0.547 32.320 31.823 -0.083 0.000 1.012 374 V HN 0.444 nan 8.190 nan 0.000 0.482 375 N N 4.752 123.404 118.700 -0.080 0.000 2.439 375 N HA 0.177 4.911 4.740 -0.010 0.000 0.243 375 N C 0.745 176.231 175.510 -0.041 0.000 1.088 375 N CA -0.323 52.715 53.050 -0.020 0.000 0.940 375 N CB 0.973 39.463 38.487 0.005 0.000 1.180 375 N HN 0.790 nan 8.380 nan 0.000 0.505 376 M N 2.390 121.992 119.600 0.003 0.000 2.065 376 M HA -0.154 4.320 4.480 -0.010 0.000 0.259 376 M C 1.878 178.181 176.300 0.005 0.000 1.071 376 M CA 1.498 56.807 55.300 0.014 0.000 1.109 376 M CB -1.531 31.109 32.600 0.068 0.000 1.313 376 M HN 0.654 nan 8.290 nan 0.000 0.408 377 A N 0.063 122.899 122.820 0.027 0.000 1.883 377 A HA -0.067 4.247 4.320 -0.010 0.000 0.217 377 A C 2.413 180.010 177.584 0.020 0.000 1.186 377 A CA 2.533 54.595 52.037 0.041 0.000 0.624 377 A CB -1.043 17.980 19.000 0.037 0.000 0.822 377 A HN 0.519 nan 8.150 nan 0.000 0.444 378 A N -0.820 122.001 122.820 0.000 0.000 1.873 378 A HA 0.008 4.322 4.320 -0.010 0.000 0.215 378 A C 2.138 179.578 177.584 -0.240 0.000 1.186 378 A CA 1.734 53.770 52.037 -0.001 0.000 0.616 378 A CB -0.636 18.439 19.000 0.125 0.000 0.823 378 A HN 0.668 nan 8.150 nan 0.000 0.442 379 L N -0.629 120.369 121.223 -0.376 0.000 2.093 379 L HA -0.116 4.218 4.340 -0.010 0.000 0.208 379 L C 2.410 178.930 176.870 -0.584 0.000 1.085 379 L CA 2.473 56.843 54.840 -0.783 0.000 0.755 379 L CB -0.745 40.927 42.059 -0.645 0.000 0.904 379 L HN 0.468 nan 8.230 nan 0.000 0.435 380 Q N 0.129 119.783 119.800 -0.243 0.000 2.084 380 Q HA -0.257 4.077 4.340 -0.010 0.000 0.202 380 Q C 2.332 178.276 176.000 -0.093 0.000 0.978 380 Q CA 2.140 57.879 55.803 -0.107 0.000 0.844 380 Q CB -0.262 28.502 28.738 0.043 0.000 0.898 380 Q HN 0.549 nan 8.270 nan 0.000 0.426 381 K N -1.014 119.370 120.400 -0.027 0.000 2.057 381 K HA -0.176 4.138 4.320 -0.010 0.000 0.207 381 K C 1.961 178.513 176.600 -0.081 0.000 1.049 381 K CA 1.367 57.673 56.287 0.031 0.000 0.931 381 K CB -0.437 32.117 32.500 0.090 0.000 0.714 381 K HN 0.293 nan 8.250 nan 0.000 0.440 382 F N 0.826 120.539 119.950 -0.394 0.000 2.095 382 F HA -0.203 4.318 4.527 -0.010 0.000 0.298 382 F C 1.598 177.229 175.800 -0.282 0.000 1.104 382 F CA 1.414 59.142 58.000 -0.454 0.000 1.232 382 F CB -0.314 38.052 39.000 -1.057 0.000 0.987 382 F HN -0.031 nan 8.300 nan 0.000 0.475 383 F N 0.404 120.157 119.950 -0.329 0.000 2.102 383 F HA -0.173 4.348 4.527 -0.010 0.000 0.298 383 F C 2.531 178.124 175.800 -0.345 0.000 1.105 383 F CA 1.413 59.191 58.000 -0.371 0.000 1.239 383 F CB -1.502 37.321 39.000 -0.296 0.000 0.991 383 F HN -0.182 nan 8.300 nan 0.000 0.474 384 V N -0.203 119.651 119.914 -0.100 0.000 2.392 384 V HA -0.275 3.839 4.120 -0.010 0.000 0.249 384 V C 2.113 178.127 176.094 -0.134 0.000 1.059 384 V CA 1.908 64.123 62.300 -0.141 0.000 1.051 384 V CB -0.631 31.008 31.823 -0.308 0.000 0.658 384 V HN 0.324 nan 8.190 nan 0.000 0.455 385 E N -0.590 119.508 120.200 -0.170 0.000 2.268 385 E HA -0.170 4.175 4.350 -0.010 0.000 0.195 385 E C 2.052 178.527 176.600 -0.208 0.000 0.995 385 E CA 0.586 56.890 56.400 -0.159 0.000 0.836 385 E CB 0.003 29.617 29.700 -0.143 0.000 0.763 385 E HN 0.535 nan 8.360 nan 0.000 0.491 386 Q N -0.779 118.840 119.800 -0.302 0.000 2.403 386 Q HA 0.070 4.404 4.340 -0.010 0.000 0.203 386 Q C 0.944 176.865 176.000 -0.132 0.000 0.932 386 Q CA 0.694 56.344 55.803 -0.256 0.000 0.945 386 Q CB 1.114 29.640 28.738 -0.353 0.000 1.045 386 Q HN 0.368 nan 8.270 nan 0.000 0.511 387 G N 0.934 109.670 108.800 -0.107 0.000 2.160 387 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.244 387 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.244 387 G C 0.136 175.005 174.900 -0.053 0.000 1.022 387 G CA 0.425 45.485 45.100 -0.067 0.000 0.741 387 G HN 0.352 nan 8.290 nan 0.000 0.508 388 V N -4.189 115.689 119.914 -0.059 0.000 2.962 388 V HA 0.863 4.978 4.120 -0.010 0.000 0.313 388 V C -0.083 175.998 176.094 -0.020 0.000 1.099 388 V CA -1.663 60.601 62.300 -0.060 0.000 0.971 388 V CB 2.209 33.950 31.823 -0.135 0.000 1.028 388 V HN 0.669 nan 8.190 nan 0.000 0.430 389 W N 5.358 126.527 121.300 -0.219 0.000 2.299 389 W HA 0.748 5.402 4.660 -0.010 0.000 0.319 389 W C -1.880 174.461 176.519 -0.296 0.000 1.008 389 W CA -0.767 56.435 57.345 -0.238 0.000 1.384 389 W CB 1.294 30.629 29.460 -0.208 0.000 1.220 389 W HN 0.623 nan 8.180 nan 0.000 0.402 390 I N 6.014 126.008 120.570 -0.960 0.000 2.499 390 I HA 0.311 4.475 4.170 -0.010 0.000 0.288 390 I C -0.324 175.191 176.117 -1.002 0.000 1.048 390 I CA -0.920 59.782 61.300 -0.997 0.000 1.062 390 I CB 2.599 39.778 38.000 -1.368 0.000 1.238 390 I HN 0.268 nan 8.210 nan 0.000 0.426 391 R N 8.212 128.221 120.500 -0.818 0.000 2.358 391 R HA 0.490 4.824 4.340 -0.010 0.000 0.309 391 R C -2.662 173.501 176.300 -0.229 0.000 1.026 391 R CA -1.391 54.385 56.100 -0.539 0.000 0.909 391 R CB 1.159 31.167 30.300 -0.486 0.000 1.153 391 R HN 0.253 nan 8.270 nan 0.000 0.515 392 P HA 0.217 nan 4.420 nan 0.000 0.276 392 P C -1.293 176.208 177.300 0.336 0.000 1.261 392 P CA -0.300 62.878 63.100 0.129 0.000 0.800 392 P CB 0.667 32.464 31.700 0.162 0.000 1.066 393 F N -0.321 119.768 119.950 0.232 0.000 2.689 393 F HA 0.487 5.008 4.527 -0.010 0.000 0.332 393 F C 0.430 176.338 175.800 0.180 0.000 1.209 393 F CA 0.616 58.748 58.000 0.221 0.000 1.028 393 F CB 1.033 40.218 39.000 0.308 0.000 1.291 393 F HN 0.754 nan 8.300 nan 0.000 0.500 394 G N 6.027 114.749 108.800 -0.130 0.000 2.602 394 G HA2 -0.371 3.583 3.960 -0.010 0.000 0.310 394 G HA3 -0.371 3.583 3.960 -0.010 0.000 0.310 394 G C 0.533 175.400 174.900 -0.056 0.000 1.183 394 G CA 0.616 45.577 45.100 -0.233 0.000 0.979 394 G HN 0.766 nan 8.290 nan 0.000 0.545 395 K N 0.401 120.749 120.400 -0.087 0.000 2.437 395 K HA 0.487 4.801 4.320 -0.010 0.000 0.205 395 K C 0.021 176.666 176.600 0.075 0.000 1.026 395 K CA -0.126 56.185 56.287 0.040 0.000 1.153 395 K CB 0.220 32.727 32.500 0.011 0.000 0.863 395 K HN 0.312 nan 8.250 nan 0.000 0.502 396 L N 1.652 122.928 121.223 0.089 0.000 2.325 396 L HA 0.484 4.819 4.340 -0.010 0.000 0.281 396 L C -0.473 176.586 176.870 0.315 0.000 1.004 396 L CA -0.701 54.259 54.840 0.201 0.000 0.823 396 L CB 1.576 43.770 42.059 0.225 0.000 1.236 396 L HN -0.011 nan 8.230 nan 0.000 0.415 397 I N 4.528 125.265 120.570 0.278 0.000 2.371 397 I HA 0.279 4.443 4.170 -0.010 0.000 0.282 397 I C -0.777 175.477 176.117 0.228 0.000 1.031 397 I CA -0.573 60.865 61.300 0.231 0.000 1.180 397 I CB 0.574 38.721 38.000 0.245 0.000 1.336 397 I HN 0.465 nan 8.210 nan 0.000 0.467 398 Y N 5.581 125.935 120.300 0.090 0.000 2.562 398 Y HA 0.867 5.411 4.550 -0.010 0.000 0.343 398 Y C -1.483 174.435 175.900 0.030 0.000 1.025 398 Y CA -1.610 56.529 58.100 0.065 0.000 1.082 398 Y CB 1.167 39.682 38.460 0.092 0.000 1.264 398 Y HN 0.217 nan 8.280 nan 0.000 0.478 399 L N 3.945 125.257 121.223 0.148 0.000 2.381 399 L HA 0.568 4.902 4.340 -0.010 0.000 0.274 399 L C -0.676 176.288 176.870 0.157 0.000 0.988 399 L CA -0.796 54.086 54.840 0.069 0.000 0.824 399 L CB 2.059 44.130 42.059 0.020 0.000 1.263 399 L HN 0.816 nan 8.230 nan 0.000 0.410 400 M N 5.359 125.068 119.600 0.182 0.000 2.720 400 M HA 0.288 4.762 4.480 -0.010 0.000 0.250 400 M C -2.553 173.858 176.300 0.184 0.000 1.280 400 M CA -1.415 53.989 55.300 0.173 0.000 0.579 400 M CB 1.551 34.258 32.600 0.178 0.000 1.469 400 M HN 0.207 nan 8.290 nan 0.000 0.416 401 P HA 0.330 nan 4.420 nan 0.000 0.274 401 P C -2.831 174.556 177.300 0.145 0.000 1.246 401 P CA -1.236 61.945 63.100 0.136 0.000 0.795 401 P CB -0.383 31.385 31.700 0.113 0.000 1.006 402 P HA 0.037 nan 4.420 nan 0.000 0.269 402 P C 0.711 178.119 177.300 0.179 0.000 1.215 402 P CA 0.220 63.331 63.100 0.019 0.000 0.780 402 P CB -0.090 31.606 31.700 -0.007 0.000 0.898 403 Y N 1.595 121.923 120.300 0.047 0.000 2.403 403 Y HA -0.091 4.453 4.550 -0.010 0.000 0.291 403 Y C 1.873 177.833 175.900 0.100 0.000 1.143 403 Y CA 0.700 58.852 58.100 0.087 0.000 1.257 403 Y CB -1.460 37.073 38.460 0.121 0.000 0.984 403 Y HN 0.317 nan 8.280 nan 0.000 0.550 404 I N -2.210 118.508 120.570 0.246 0.000 3.564 404 I HA 0.113 4.277 4.170 -0.010 0.000 0.294 404 I C 0.882 177.079 176.117 0.132 0.000 1.289 404 I CA -0.002 61.408 61.300 0.182 0.000 1.325 404 I CB -0.352 37.752 38.000 0.173 0.000 1.039 404 I HN -0.078 nan 8.210 nan 0.000 0.474 405 I N 2.587 123.235 120.570 0.131 0.000 2.775 405 I HA 0.011 4.176 4.170 -0.010 0.000 0.290 405 I C 0.024 176.188 176.117 0.079 0.000 1.203 405 I CA 0.103 61.463 61.300 0.099 0.000 1.433 405 I CB 0.511 38.569 38.000 0.098 0.000 1.354 405 I HN 0.181 nan 8.210 nan 0.000 0.579 406 L N 9.064 130.323 121.223 0.061 0.000 2.395 406 L HA 0.251 4.585 4.340 -0.010 0.000 0.269 406 L C -1.508 175.386 176.870 0.041 0.000 1.133 406 L CA -1.427 53.441 54.840 0.047 0.000 0.812 406 L CB 0.221 42.303 42.059 0.037 0.000 1.125 406 L HN 0.505 nan 8.230 nan 0.000 0.452 407 P HA -0.238 nan 4.420 nan 0.000 0.216 407 P C 1.246 178.561 177.300 0.026 0.000 1.153 407 P CA 1.002 64.119 63.100 0.029 0.000 0.858 407 P CB 0.112 31.826 31.700 0.024 0.000 0.789 408 Q N -0.102 119.711 119.800 0.023 0.000 2.119 408 Q HA -0.213 4.121 4.340 -0.010 0.000 0.201 408 Q C 2.116 178.127 176.000 0.019 0.000 0.972 408 Q CA 1.707 57.521 55.803 0.020 0.000 0.847 408 Q CB -0.345 28.403 28.738 0.017 0.000 0.903 408 Q HN 0.374 nan 8.270 nan 0.000 0.433 409 Q N -0.078 119.735 119.800 0.023 0.000 2.079 409 Q HA -0.142 4.192 4.340 -0.010 0.000 0.200 409 Q C 2.161 178.174 176.000 0.021 0.000 0.974 409 Q CA 1.182 56.998 55.803 0.022 0.000 0.840 409 Q CB -0.080 28.677 28.738 0.032 0.000 0.898 409 Q HN 0.239 nan 8.270 nan 0.000 0.430 410 L N 0.977 122.218 121.223 0.029 0.000 2.083 410 L HA -0.215 4.119 4.340 -0.010 0.000 0.209 410 L C 2.251 179.133 176.870 0.021 0.000 1.083 410 L CA 1.851 56.707 54.840 0.028 0.000 0.752 410 L CB -0.544 41.537 42.059 0.037 0.000 0.899 410 L HN 0.207 nan 8.230 nan 0.000 0.433 411 Q N -0.857 118.956 119.800 0.022 0.000 2.124 411 Q HA -0.218 4.116 4.340 -0.010 0.000 0.202 411 Q C 2.344 178.356 176.000 0.021 0.000 0.977 411 Q CA 1.546 57.363 55.803 0.023 0.000 0.850 411 Q CB -0.015 28.736 28.738 0.023 0.000 0.901 411 Q HN 0.483 nan 8.270 nan 0.000 0.429 412 R N -0.238 120.270 120.500 0.013 0.000 2.096 412 R HA -0.112 4.222 4.340 -0.010 0.000 0.235 412 R C 2.336 178.635 176.300 -0.001 0.000 1.127 412 R CA 1.153 57.257 56.100 0.007 0.000 0.968 412 R CB -0.211 30.086 30.300 -0.004 0.000 0.861 412 R HN 0.310 nan 8.270 nan 0.000 0.440 413 L N 0.014 121.228 121.223 -0.015 0.000 1.994 413 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 413 L C 2.758 179.617 176.870 -0.018 0.000 1.071 413 L CA 1.939 56.749 54.840 -0.050 0.000 0.745 413 L CB -0.932 41.097 42.059 -0.051 0.000 0.892 413 L HN 0.382 nan 8.230 nan 0.000 0.431 414 T N -2.626 111.936 114.554 0.013 0.000 2.821 414 T HA -0.092 4.252 4.350 -0.010 0.000 0.267 414 T C 1.917 176.659 174.700 0.070 0.000 1.046 414 T CA 0.875 62.999 62.100 0.039 0.000 1.139 414 T CB -0.360 68.530 68.868 0.038 0.000 0.871 414 T HN 0.304 nan 8.240 nan 0.000 0.454 415 A N 1.949 124.810 122.820 0.068 0.000 1.902 415 A HA 0.323 4.637 4.320 -0.010 0.000 0.217 415 A C 2.831 180.506 177.584 0.151 0.000 1.181 415 A CA 1.879 53.971 52.037 0.092 0.000 0.623 415 A CB -1.403 17.640 19.000 0.070 0.000 0.818 415 A HN 0.756 nan 8.150 nan 0.000 0.443 416 A N -0.622 122.292 122.820 0.157 0.000 1.898 416 A HA 0.037 4.351 4.320 -0.010 0.000 0.216 416 A C 2.238 180.095 177.584 0.455 0.000 1.181 416 A CA 1.703 53.917 52.037 0.295 0.000 0.620 416 A CB -0.900 18.220 19.000 0.199 0.000 0.819 416 A HN 0.359 nan 8.150 nan 0.000 0.442 417 V N 1.059 121.146 119.914 0.289 0.000 2.261 417 V HA -0.286 3.828 4.120 -0.010 0.000 0.246 417 V C 2.359 178.606 176.094 0.255 0.000 1.047 417 V CA 2.156 64.632 62.300 0.293 0.000 1.015 417 V CB -0.944 30.967 31.823 0.145 0.000 0.642 417 V HN 0.574 nan 8.190 nan 0.000 0.446 418 N N -0.102 118.709 118.700 0.185 0.000 2.104 418 N HA -0.219 4.515 4.740 -0.010 0.000 0.190 418 N C 2.055 177.661 175.510 0.160 0.000 1.024 418 N CA 1.711 54.848 53.050 0.146 0.000 0.853 418 N CB -0.303 38.250 38.487 0.110 0.000 1.008 418 N HN 0.434 nan 8.380 nan 0.000 0.424 419 R N 0.769 121.398 120.500 0.215 0.000 2.092 419 R HA 0.019 4.353 4.340 -0.010 0.000 0.231 419 R C 2.157 178.534 176.300 0.129 0.000 1.119 419 R CA 1.161 57.393 56.100 0.219 0.000 0.970 419 R CB -0.141 30.387 30.300 0.380 0.000 0.864 419 R HN 0.142 nan 8.270 nan 0.000 0.440 420 A N 0.396 123.317 122.820 0.169 0.000 1.940 420 A HA -0.130 4.184 4.320 -0.010 0.000 0.219 420 A C 1.971 179.649 177.584 0.156 0.000 1.176 420 A CA 1.756 53.785 52.037 -0.013 0.000 0.631 420 A CB -0.437 18.585 19.000 0.036 0.000 0.814 420 A HN 0.338 nan 8.150 nan 0.000 0.446 421 V N -3.499 116.543 119.914 0.214 0.000 3.647 421 V HA 0.071 4.185 4.120 -0.010 0.000 0.279 421 V C 1.533 177.693 176.094 0.110 0.000 1.314 421 V CA 0.790 63.245 62.300 0.259 0.000 1.125 421 V CB -0.381 31.560 31.823 0.197 0.000 0.907 421 V HN 0.502 nan 8.190 nan 0.000 0.434 422 Q N 2.020 121.861 119.800 0.068 0.000 2.291 422 Q HA -0.025 4.309 4.340 -0.010 0.000 0.205 422 Q C 0.464 176.453 176.000 -0.019 0.000 0.970 422 Q CA 1.701 57.514 55.803 0.017 0.000 0.876 422 Q CB 0.180 28.928 28.738 0.017 0.000 0.935 422 Q HN 1.055 nan 8.270 nan 0.000 0.455 423 D N -2.504 117.882 120.400 -0.024 0.000 2.664 423 D HA -0.016 4.618 4.640 -0.010 0.000 0.292 423 D C 0.145 176.445 176.300 0.001 0.000 1.214 423 D CA -0.528 53.440 54.000 -0.054 0.000 0.932 423 D CB 0.124 40.867 40.800 -0.094 0.000 1.420 423 D HN -0.161 nan 8.370 nan 0.000 0.471 424 E N -0.559 119.633 120.200 -0.013 0.000 2.502 424 E HA -0.018 4.327 4.350 -0.010 0.000 0.194 424 E C 0.841 177.513 176.600 0.120 0.000 1.062 424 E CA 0.341 56.799 56.400 0.097 0.000 0.867 424 E CB -0.782 28.938 29.700 0.033 0.000 0.888 424 E HN 0.505 nan 8.360 nan 0.000 0.510 425 T N 1.417 115.886 114.554 -0.141 0.000 2.624 425 T HA -0.185 4.159 4.350 -0.010 0.000 0.268 425 T C 0.746 175.241 174.700 -0.342 0.000 1.041 425 T CA 1.543 63.411 62.100 -0.387 0.000 1.159 425 T CB -0.347 67.985 68.868 -0.892 0.000 0.863 425 T HN 0.209 nan 8.240 nan 0.000 0.434 426 F N 0.672 120.504 119.950 -0.197 0.000 2.701 426 F HA 0.439 4.960 4.527 -0.010 0.000 0.295 426 F C -0.250 175.159 175.800 -0.652 0.000 1.165 426 F CA -1.449 56.277 58.000 -0.458 0.000 1.399 426 F CB -0.895 37.695 39.000 -0.683 0.000 0.996 426 F HN 0.018 nan 8.300 nan 0.000 0.513 427 F N -1.415 118.578 119.950 0.071 0.000 2.520 427 F HA 0.600 5.121 4.527 -0.010 0.000 0.322 427 F C 0.439 176.278 175.800 0.065 0.000 1.103 427 F CA -1.118 56.930 58.000 0.081 0.000 0.926 427 F CB 1.261 40.316 39.000 0.091 0.000 1.154 427 F HN -0.049 nan 8.300 nan 0.000 0.453 428 C N 0.000 119.442 119.300 0.237 0.000 2.653 428 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 428 C CA 0.000 59.096 59.018 0.129 0.000 1.963 428 C CB 0.000 27.790 27.740 0.083 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568