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 1dbv_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 1 V N 3.018 122.910 119.914 -0.035 0.000 2.509 1 V HA 0.268 4.387 4.120 -0.003 0.000 0.297 1 V C -0.208 175.857 176.094 -0.049 0.000 1.014 1 V CA 0.589 62.865 62.300 -0.040 0.000 1.127 1 V CB 0.027 31.823 31.823 -0.046 0.000 0.925 1 V HN 0.437 nan 8.190 nan 0.000 0.480 2 K N 5.783 126.158 120.400 -0.043 0.000 2.262 2 K HA 0.523 4.842 4.320 -0.003 0.000 0.282 2 K C -0.666 175.889 176.600 -0.075 0.000 1.066 2 K CA -0.376 55.884 56.287 -0.044 0.000 0.901 2 K CB 1.606 34.096 32.500 -0.017 0.000 1.089 2 K HN 0.584 nan 8.250 nan 0.000 0.476 3 V N 1.892 121.751 119.914 -0.091 0.000 2.732 3 V HA 0.644 4.763 4.120 -0.003 0.000 0.310 3 V C 0.451 176.463 176.094 -0.136 0.000 1.053 3 V CA -0.672 61.547 62.300 -0.136 0.000 0.957 3 V CB 1.953 33.702 31.823 -0.123 0.000 1.018 3 V HN 0.929 nan 8.190 nan 0.000 0.452 4 G N 2.814 111.462 108.800 -0.254 0.000 2.563 4 G HA2 0.773 4.731 3.960 -0.003 0.000 0.302 4 G HA3 0.773 4.731 3.960 -0.003 0.000 0.302 4 G C -1.459 173.300 174.900 -0.235 0.000 1.301 4 G CA -0.582 44.372 45.100 -0.244 0.000 0.965 4 G HN 0.564 nan 8.290 nan 0.000 0.480 5 I N 1.230 121.785 120.570 -0.024 0.000 2.436 5 I HA 0.252 4.420 4.170 -0.003 0.000 0.289 5 I C -0.822 175.397 176.117 0.170 0.000 1.010 5 I CA -0.921 60.419 61.300 0.066 0.000 1.098 5 I CB 2.307 40.436 38.000 0.215 0.000 1.266 5 I HN 0.300 nan 8.210 nan 0.000 0.434 6 N N 4.772 123.572 118.700 0.166 0.000 2.457 6 N HA 0.571 5.309 4.740 -0.003 0.000 0.250 6 N C -0.229 175.449 175.510 0.281 0.000 0.982 6 N CA 0.153 53.378 53.050 0.291 0.000 0.941 6 N CB 1.229 39.934 38.487 0.362 0.000 1.120 6 N HN 0.854 nan 8.380 nan 0.000 0.505 7 G N 3.064 112.033 108.800 0.281 0.000 2.860 7 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.547 7 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.547 7 G C -0.726 174.365 174.900 0.319 0.000 1.103 7 G CA -0.794 44.459 45.100 0.256 0.000 1.126 7 G HN 0.466 nan 8.290 nan 0.000 0.490 8 F N 3.411 123.420 119.950 0.097 0.000 2.669 8 F HA 0.514 5.038 4.527 -0.004 0.000 0.353 8 F C 1.198 177.038 175.800 0.066 0.000 1.192 8 F CA -0.203 57.843 58.000 0.076 0.000 1.317 8 F CB 0.001 39.031 39.000 0.049 0.000 1.652 8 F HN 0.601 nan 8.300 nan 0.000 0.608 9 G N 1.220 110.058 108.800 0.064 0.000 2.736 9 G HA2 0.187 4.146 3.960 -0.003 0.000 0.229 9 G HA3 0.187 4.146 3.960 -0.003 0.000 0.229 9 G C 1.055 175.927 174.900 -0.047 0.000 1.380 9 G CA -0.428 44.678 45.100 0.010 0.000 1.040 9 G HN 0.104 nan 8.290 nan 0.000 0.568 10 R N -0.705 119.797 120.500 0.003 0.000 2.112 10 R HA -0.099 4.240 4.340 -0.003 0.000 0.242 10 R C 2.337 178.647 176.300 0.017 0.000 1.137 10 R CA 1.040 57.150 56.100 0.017 0.000 0.944 10 R CB -0.913 29.422 30.300 0.058 0.000 0.857 10 R HN 0.416 nan 8.270 nan 0.000 0.435 11 I N -0.403 120.195 120.570 0.047 0.000 2.406 11 I HA -0.068 4.100 4.170 -0.003 0.000 0.249 11 I C 2.350 178.509 176.117 0.069 0.000 1.122 11 I CA 1.335 62.686 61.300 0.085 0.000 1.431 11 I CB -1.629 36.447 38.000 0.127 0.000 1.087 11 I HN 0.211 nan 8.210 nan 0.000 0.424 12 G N 0.561 109.395 108.800 0.056 0.000 2.422 12 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 12 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 12 G C 1.956 176.808 174.900 -0.081 0.000 1.146 12 G CA 0.414 45.580 45.100 0.110 0.000 0.769 12 G HN 0.273 nan 8.290 nan 0.000 0.547 13 R N -0.085 120.165 120.500 -0.415 0.000 2.119 13 R HA 0.081 4.420 4.340 -0.003 0.000 0.222 13 R C 2.307 178.510 176.300 -0.162 0.000 1.088 13 R CA 0.822 56.541 56.100 -0.636 0.000 0.984 13 R CB -0.067 29.837 30.300 -0.661 0.000 0.884 13 R HN 0.245 nan 8.270 nan 0.000 0.447 14 N N -0.194 118.457 118.700 -0.081 0.000 2.354 14 N HA -0.085 4.654 4.740 -0.003 0.000 0.179 14 N C 1.613 177.111 175.510 -0.019 0.000 1.021 14 N CA 0.789 53.809 53.050 -0.049 0.000 0.887 14 N CB 0.215 38.664 38.487 -0.063 0.000 0.974 14 N HN 0.022 nan 8.380 nan 0.000 0.437 15 V N 1.046 120.976 119.914 0.027 0.000 2.358 15 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 15 V C 1.995 178.102 176.094 0.021 0.000 1.047 15 V CA 1.245 63.549 62.300 0.006 0.000 1.035 15 V CB -0.581 31.280 31.823 0.062 0.000 0.658 15 V HN 0.143 nan 8.190 nan 0.000 0.452 16 F N 1.160 121.121 119.950 0.019 0.000 2.069 16 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 16 F C 2.613 178.414 175.800 0.001 0.000 1.113 16 F CA 1.902 59.950 58.000 0.079 0.000 1.214 16 F CB -0.285 38.865 39.000 0.250 0.000 0.978 16 F HN -0.033 nan 8.300 nan 0.000 0.474 17 R N -0.043 120.598 120.500 0.235 0.000 2.091 17 R HA -0.165 4.174 4.340 -0.003 0.000 0.238 17 R C 2.389 178.662 176.300 -0.046 0.000 1.136 17 R CA 1.324 57.489 56.100 0.110 0.000 0.959 17 R CB -0.897 29.434 30.300 0.051 0.000 0.856 17 R HN 0.396 nan 8.270 nan 0.000 0.437 18 A N 0.945 123.671 122.820 -0.157 0.000 1.969 18 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 18 A C 2.284 179.692 177.584 -0.293 0.000 1.169 18 A CA 1.540 53.343 52.037 -0.391 0.000 0.635 18 A CB -0.423 18.140 19.000 -0.727 0.000 0.810 18 A HN 0.402 nan 8.150 nan 0.000 0.445 19 A N -0.236 122.433 122.820 -0.251 0.000 1.968 19 A HA 0.089 4.407 4.320 -0.003 0.000 0.217 19 A C 2.024 179.465 177.584 -0.239 0.000 1.169 19 A CA 1.056 52.940 52.037 -0.256 0.000 0.638 19 A CB -0.516 18.294 19.000 -0.317 0.000 0.812 19 A HN 0.456 nan 8.150 nan 0.000 0.446 20 L N -0.635 120.444 121.223 -0.240 0.000 2.129 20 L HA -0.272 4.067 4.340 -0.003 0.000 0.212 20 L C 2.455 179.272 176.870 -0.090 0.000 1.087 20 L CA 1.797 56.543 54.840 -0.158 0.000 0.757 20 L CB -0.488 41.532 42.059 -0.065 0.000 0.896 20 L HN 0.432 nan 8.230 nan 0.000 0.434 21 K N -0.412 119.942 120.400 -0.076 0.000 1.980 21 K HA -0.077 4.242 4.320 -0.003 0.000 0.208 21 K C 1.107 177.682 176.600 -0.042 0.000 1.043 21 K CA 0.349 56.616 56.287 -0.034 0.000 0.938 21 K CB -0.268 32.237 32.500 0.007 0.000 0.724 21 K HN 0.091 nan 8.250 nan 0.000 0.438 22 N N 2.385 121.049 118.700 -0.061 0.000 2.429 22 N HA -0.023 4.716 4.740 -0.003 0.000 0.271 22 N C -1.804 173.670 175.510 -0.060 0.000 1.272 22 N CA -0.992 52.027 53.050 -0.053 0.000 0.921 22 N CB 1.039 39.488 38.487 -0.063 0.000 1.128 22 N HN 0.034 nan 8.380 nan 0.000 0.481 23 P HA -0.022 nan 4.420 nan 0.000 0.229 23 P C 0.264 177.540 177.300 -0.040 0.000 1.160 23 P CA 0.621 63.698 63.100 -0.039 0.000 0.777 23 P CB 0.593 32.278 31.700 -0.025 0.000 0.814 24 D N 1.091 121.468 120.400 -0.038 0.000 2.117 24 D HA -0.052 4.586 4.640 -0.003 0.000 0.197 24 D C 1.523 177.795 176.300 -0.047 0.000 0.987 24 D CA 0.837 54.815 54.000 -0.036 0.000 0.829 24 D CB -0.204 40.578 40.800 -0.030 0.000 0.961 24 D HN 0.379 nan 8.370 nan 0.000 0.460 25 I N -1.861 118.672 120.570 -0.062 0.000 2.783 25 I HA 0.458 4.626 4.170 -0.003 0.000 0.312 25 I C -0.315 175.748 176.117 -0.090 0.000 0.988 25 I CA -0.753 60.501 61.300 -0.077 0.000 1.182 25 I CB 1.942 39.885 38.000 -0.094 0.000 1.368 25 I HN -0.297 nan 8.210 nan 0.000 0.511 26 E N 3.499 123.644 120.200 -0.093 0.000 2.313 26 E HA 0.341 4.689 4.350 -0.003 0.000 0.280 26 E C -1.869 174.672 176.600 -0.098 0.000 0.898 26 E CA -0.676 55.666 56.400 -0.097 0.000 0.803 26 E CB 2.353 32.018 29.700 -0.059 0.000 1.286 26 E HN 0.620 nan 8.360 nan 0.000 0.401 27 V N 5.070 124.900 119.914 -0.141 0.000 2.470 27 V HA 0.055 4.173 4.120 -0.003 0.000 0.276 27 V C 1.235 177.329 176.094 -0.001 0.000 1.040 27 V CA 0.176 62.423 62.300 -0.087 0.000 1.008 27 V CB 0.994 32.726 31.823 -0.151 0.000 0.990 27 V HN 0.666 nan 8.190 nan 0.000 0.477 28 V N 1.959 121.889 119.914 0.026 0.000 3.645 28 V HA 0.794 4.913 4.120 -0.003 0.000 0.275 28 V C 0.523 176.668 176.094 0.085 0.000 1.356 28 V CA 0.711 63.043 62.300 0.054 0.000 1.051 28 V CB 0.227 32.077 31.823 0.045 0.000 0.828 28 V HN 0.960 nan 8.190 nan 0.000 0.441 29 A N 0.250 123.133 122.820 0.105 0.000 2.605 29 A HA 0.820 5.139 4.320 -0.003 0.000 0.294 29 A C -0.994 176.650 177.584 0.100 0.000 1.062 29 A CA 0.055 52.164 52.037 0.122 0.000 0.682 29 A CB 1.870 21.005 19.000 0.225 0.000 1.278 29 A HN 1.529 nan 8.150 nan 0.000 0.410 30 V N -0.619 119.296 119.914 0.002 0.000 3.007 30 V HA 0.930 5.049 4.120 -0.003 0.000 0.311 30 V C -1.062 175.022 176.094 -0.016 0.000 1.120 30 V CA -0.851 61.389 62.300 -0.101 0.000 0.980 30 V CB 2.087 33.525 31.823 -0.641 0.000 1.033 30 V HN 1.127 nan 8.190 nan 0.000 0.429 31 N N 1.979 120.725 118.700 0.076 0.000 2.448 31 N HA 0.824 5.562 4.740 -0.003 0.000 0.279 31 N C -0.199 175.389 175.510 0.130 0.000 1.025 31 N CA 0.479 53.593 53.050 0.106 0.000 0.898 31 N CB 2.035 40.632 38.487 0.184 0.000 1.303 31 N HN 1.297 nan 8.380 nan 0.000 0.495 32 G N 1.161 110.020 108.800 0.098 0.000 3.211 32 G HA2 0.503 4.462 3.960 -0.003 0.000 0.262 32 G HA3 0.503 4.462 3.960 -0.003 0.000 0.262 32 G C -0.500 174.462 174.900 0.103 0.000 1.352 32 G CA -0.593 44.589 45.100 0.135 0.000 1.004 32 G HN 0.454 nan 8.290 nan 0.000 0.559 33 L N 0.669 121.950 121.223 0.096 0.000 3.154 33 L HA 0.385 4.723 4.340 -0.003 0.000 0.266 33 L C 0.504 177.409 176.870 0.059 0.000 1.300 33 L CA 0.070 54.954 54.840 0.073 0.000 1.028 33 L CB 0.671 42.772 42.059 0.071 0.000 1.412 33 L HN 0.556 nan 8.230 nan 0.000 0.564 37 A N 1.751 124.584 122.820 0.021 0.000 1.978 37 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 37 A C 1.688 179.294 177.584 0.038 0.000 1.170 37 A CA 2.184 54.232 52.037 0.018 0.000 0.636 37 A CB -1.026 17.977 19.000 0.004 0.000 0.810 37 A HN 0.651 nan 8.150 nan 0.000 0.448 38 N N -0.528 118.197 118.700 0.041 0.000 2.084 38 N HA -0.109 4.629 4.740 -0.003 0.000 0.190 38 N C 1.674 177.235 175.510 0.086 0.000 1.030 38 N CA 2.028 55.112 53.050 0.057 0.000 0.849 38 N CB -0.488 38.024 38.487 0.042 0.000 1.012 38 N HN 0.436 nan 8.380 nan 0.000 0.423 39 T N 1.111 115.709 114.554 0.073 0.000 2.746 39 T HA -0.039 4.310 4.350 -0.003 0.000 0.267 39 T C 1.890 176.674 174.700 0.139 0.000 1.039 39 T CA 0.776 62.931 62.100 0.092 0.000 1.142 39 T CB -0.336 68.572 68.868 0.066 0.000 0.866 39 T HN 0.133 nan 8.240 nan 0.000 0.444 40 L N 0.734 122.033 121.223 0.126 0.000 2.046 40 L HA -0.117 4.222 4.340 -0.003 0.000 0.208 40 L C 3.100 180.058 176.870 0.147 0.000 1.077 40 L CA 1.309 56.252 54.840 0.172 0.000 0.747 40 L CB -0.805 41.342 42.059 0.146 0.000 0.896 40 L HN 0.257 nan 8.230 nan 0.000 0.432 41 A N -0.431 122.449 122.820 0.100 0.000 1.883 41 A HA -0.309 4.009 4.320 -0.003 0.000 0.217 41 A C 2.098 179.723 177.584 0.069 0.000 1.186 41 A CA 2.071 54.144 52.037 0.059 0.000 0.624 41 A CB -0.918 18.114 19.000 0.054 0.000 0.822 41 A HN 0.514 nan 8.150 nan 0.000 0.444 42 H N -0.089 119.015 119.070 0.056 0.000 2.267 42 H HA -0.060 4.497 4.556 0.001 0.000 0.297 42 H C 1.780 177.168 175.328 0.099 0.000 1.080 42 H CA 2.157 58.272 56.048 0.112 0.000 1.278 42 H CB -0.285 29.561 29.762 0.140 0.000 1.365 42 H HN 0.342 nan 8.280 nan 0.000 0.489 43 L N -0.267 121.079 121.223 0.205 0.000 2.187 43 L HA -0.151 4.188 4.340 -0.003 0.000 0.213 43 L C 2.332 179.189 176.870 -0.022 0.000 1.100 43 L CA 0.656 55.560 54.840 0.108 0.000 0.765 43 L CB -0.310 41.811 42.059 0.104 0.000 0.904 43 L HN 0.339 nan 8.230 nan 0.000 0.437 44 L N -0.241 120.952 121.223 -0.050 0.000 2.131 44 L HA -0.123 4.215 4.340 -0.003 0.000 0.206 44 L C 2.464 179.237 176.870 -0.160 0.000 1.087 44 L CA 1.655 56.422 54.840 -0.122 0.000 0.767 44 L CB -0.444 41.555 42.059 -0.099 0.000 0.917 44 L HN 0.063 nan 8.230 nan 0.000 0.441 45 K N -1.408 118.842 120.400 -0.250 0.000 2.031 45 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 45 K C -0.359 175.856 176.600 -0.641 0.000 1.049 45 K CA 0.871 56.868 56.287 -0.484 0.000 0.939 45 K CB -0.009 32.081 32.500 -0.683 0.000 0.717 45 K HN 0.206 nan 8.250 nan 0.000 0.438 46 Y N 0.841 121.022 120.300 -0.197 0.000 2.331 46 Y HA 0.260 4.808 4.550 -0.002 0.000 0.338 46 Y C -0.528 175.325 175.900 -0.078 0.000 0.976 46 Y CA -1.298 56.708 58.100 -0.157 0.000 1.137 46 Y CB 1.355 39.658 38.460 -0.263 0.000 1.172 46 Y HN -0.035 nan 8.280 nan 0.000 0.478 47 D N 1.274 121.735 120.400 0.101 0.000 2.502 47 D HA 0.206 4.845 4.640 -0.003 0.000 0.249 47 D C 0.076 176.418 176.300 0.070 0.000 1.092 47 D CA -0.166 53.885 54.000 0.085 0.000 0.839 47 D CB 1.954 42.815 40.800 0.102 0.000 1.264 47 D HN 0.547 nan 8.370 nan 0.000 0.511 48 S N 1.749 117.480 115.700 0.051 0.000 2.447 48 S HA -0.062 4.407 4.470 -0.003 0.000 0.233 48 S C 1.744 176.318 174.600 -0.043 0.000 1.006 48 S CA 0.424 58.635 58.200 0.019 0.000 0.957 48 S CB 0.409 63.627 63.200 0.030 0.000 0.773 48 S HN 0.467 nan 8.310 nan 0.000 0.507 49 V N 0.131 119.979 119.914 -0.110 0.000 3.212 49 V HA 0.107 4.225 4.120 -0.003 0.000 0.244 49 V C 1.277 177.097 176.094 -0.457 0.000 1.151 49 V CA 0.658 62.770 62.300 -0.315 0.000 1.119 49 V CB -0.275 31.259 31.823 -0.482 0.000 0.838 49 V HN 0.508 nan 8.190 nan 0.000 0.470 50 H N 0.191 119.266 119.070 0.008 0.000 2.755 50 H HA 0.475 5.029 4.556 -0.003 0.000 0.273 50 H C 1.214 176.547 175.328 0.009 0.000 1.055 50 H CA 0.828 56.881 56.048 0.007 0.000 1.191 50 H CB 0.843 30.614 29.762 0.014 0.000 1.536 50 H HN 0.453 nan 8.280 nan 0.000 0.529 51 G N 1.917 110.765 108.800 0.079 0.000 2.829 51 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.628 51 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.628 51 G C -0.635 174.301 174.900 0.060 0.000 1.412 51 G CA -0.915 44.226 45.100 0.068 0.000 0.864 51 G HN 0.279 nan 8.290 nan 0.000 0.544 52 R N -0.909 119.619 120.500 0.048 0.000 2.583 52 R HA 0.336 4.675 4.340 -0.003 0.000 0.274 52 R C 0.866 177.136 176.300 -0.049 0.000 0.998 52 R CA -0.248 55.832 56.100 -0.033 0.000 1.081 52 R CB 0.201 30.492 30.300 -0.015 0.000 0.940 52 R HN 0.818 nan 8.270 nan 0.000 0.413 53 L N 2.100 123.260 121.223 -0.105 0.000 2.410 53 L HA 0.105 4.443 4.340 -0.003 0.000 0.273 53 L C -0.384 176.458 176.870 -0.047 0.000 1.144 53 L CA 0.273 55.082 54.840 -0.052 0.000 0.863 53 L CB 0.719 42.745 42.059 -0.055 0.000 1.140 53 L HN 0.559 nan 8.230 nan 0.000 0.463 54 D N 4.640 125.034 120.400 -0.009 0.000 2.453 54 D HA 0.642 5.281 4.640 -0.003 0.000 0.223 54 D C -0.627 175.677 176.300 0.007 0.000 1.183 54 D CA 0.617 54.614 54.000 -0.004 0.000 0.933 54 D CB 0.255 41.059 40.800 0.007 0.000 1.038 54 D HN 0.907 nan 8.370 nan 0.000 0.513 55 A N 2.824 125.644 122.820 -0.001 0.000 2.549 55 A HA 0.367 4.685 4.320 -0.003 0.000 0.291 55 A C -1.233 176.352 177.584 0.002 0.000 1.034 55 A CA -0.890 51.156 52.037 0.015 0.000 0.655 55 A CB 0.987 20.014 19.000 0.045 0.000 1.299 55 A HN 0.217 nan 8.150 nan 0.000 0.427 56 E N 0.954 121.163 120.200 0.013 0.000 2.105 56 E HA 0.451 4.800 4.350 -0.003 0.000 0.285 56 E C -0.884 175.723 176.600 0.012 0.000 1.055 56 E CA -0.016 56.389 56.400 0.008 0.000 0.843 56 E CB 1.277 30.986 29.700 0.015 0.000 1.067 56 E HN 0.428 nan 8.360 nan 0.000 0.398 57 V N 2.656 122.565 119.914 -0.008 0.000 2.495 57 V HA 0.521 4.639 4.120 -0.003 0.000 0.298 57 V C 0.178 176.269 176.094 -0.005 0.000 1.031 57 V CA -0.561 61.733 62.300 -0.009 0.000 0.871 57 V CB 1.675 33.471 31.823 -0.045 0.000 0.988 57 V HN 0.769 nan 8.190 nan 0.000 0.432 58 S N 2.964 118.669 115.700 0.007 0.000 2.719 58 S HA 0.809 5.277 4.470 -0.003 0.000 0.279 58 S C -1.232 173.377 174.600 0.016 0.000 1.182 58 S CA -0.859 57.351 58.200 0.016 0.000 0.824 58 S CB 1.971 65.183 63.200 0.019 0.000 1.173 58 S HN 0.403 nan 8.310 nan 0.000 0.492 59 V N 2.325 122.252 119.914 0.021 0.000 2.409 59 V HA 0.620 4.739 4.120 -0.003 0.000 0.291 59 V C -0.857 175.247 176.094 0.017 0.000 1.020 59 V CA -0.551 61.760 62.300 0.018 0.000 0.848 59 V CB 1.254 33.091 31.823 0.024 0.000 0.990 59 V HN 0.904 nan 8.190 nan 0.000 0.430 60 N N 3.912 122.620 118.700 0.013 0.000 2.518 60 N HA 0.569 5.308 4.740 -0.003 0.000 0.254 60 N C 0.601 176.116 175.510 0.010 0.000 0.979 60 N CA 0.902 53.960 53.050 0.013 0.000 0.930 60 N CB 1.517 40.012 38.487 0.014 0.000 1.152 60 N HN 0.899 nan 8.380 nan 0.000 0.505 61 G N 4.152 112.958 108.800 0.010 0.000 2.889 61 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.308 61 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.308 61 G C 0.349 175.252 174.900 0.006 0.000 1.248 61 G CA 0.633 45.737 45.100 0.007 0.000 0.982 61 G HN 0.842 nan 8.290 nan 0.000 0.571 62 N N 1.392 120.094 118.700 0.003 0.000 2.240 62 N HA 0.169 4.907 4.740 -0.003 0.000 0.240 62 N C -0.161 175.347 175.510 -0.004 0.000 1.277 62 N CA 0.195 53.246 53.050 0.000 0.000 0.873 62 N CB 0.340 38.826 38.487 -0.002 0.000 1.222 62 N HN 0.630 nan 8.380 nan 0.000 0.507 63 N N 0.256 118.955 118.700 -0.002 0.000 2.362 63 N HA 0.479 5.218 4.740 -0.003 0.000 0.299 63 N C -1.023 174.484 175.510 -0.004 0.000 1.170 63 N CA -0.612 52.435 53.050 -0.005 0.000 0.825 63 N CB 2.234 40.723 38.487 0.003 0.000 1.299 63 N HN -0.013 nan 8.380 nan 0.000 0.502 64 L N 1.135 122.351 121.223 -0.013 0.000 2.334 64 L HA 0.551 4.889 4.340 -0.003 0.000 0.277 64 L C -0.826 176.053 176.870 0.016 0.000 1.075 64 L CA -0.850 53.983 54.840 -0.013 0.000 0.804 64 L CB 1.139 43.165 42.059 -0.055 0.000 1.174 64 L HN 0.226 nan 8.230 nan 0.000 0.438 65 V N 3.831 123.758 119.914 0.021 0.000 2.443 65 V HA 0.414 4.532 4.120 -0.003 0.000 0.293 65 V C -0.378 175.744 176.094 0.048 0.000 1.021 65 V CA -0.596 61.726 62.300 0.037 0.000 0.848 65 V CB 1.951 33.790 31.823 0.028 0.000 0.998 65 V HN 0.410 nan 8.190 nan 0.000 0.424 66 V N 4.611 124.573 119.914 0.080 0.000 2.482 66 V HA 0.490 4.608 4.120 -0.003 0.000 0.295 66 V C 0.215 176.359 176.094 0.084 0.000 1.026 66 V CA -0.847 61.514 62.300 0.102 0.000 0.856 66 V CB 1.514 33.460 31.823 0.205 0.000 1.001 66 V HN 0.941 nan 8.190 nan 0.000 0.424 67 N N 4.115 122.849 118.700 0.057 0.000 2.727 67 N HA -0.232 4.507 4.740 -0.003 0.000 0.249 67 N C 1.238 176.769 175.510 0.035 0.000 1.048 67 N CA 1.696 54.770 53.050 0.041 0.000 0.714 67 N CB -0.996 37.515 38.487 0.040 0.000 0.959 67 N HN 1.545 nan 8.380 nan 0.000 0.544 68 G N -1.389 107.431 108.800 0.034 0.000 2.299 68 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.237 68 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.237 68 G C 0.056 174.975 174.900 0.032 0.000 1.027 68 G CA 0.605 45.722 45.100 0.028 0.000 0.619 68 G HN 0.493 nan 8.290 nan 0.000 0.513 69 K N 1.603 122.028 120.400 0.042 0.000 2.297 69 K HA 0.409 4.727 4.320 -0.003 0.000 0.286 69 K C 0.023 176.657 176.600 0.056 0.000 1.053 69 K CA -0.239 56.075 56.287 0.046 0.000 0.940 69 K CB 1.132 33.662 32.500 0.050 0.000 1.019 69 K HN 0.295 nan 8.250 nan 0.000 0.475 70 E N 3.589 123.815 120.200 0.044 0.000 2.259 70 E HA 0.141 4.489 4.350 -0.003 0.000 0.281 70 E C -0.493 176.137 176.600 0.050 0.000 1.027 70 E CA -0.432 55.993 56.400 0.040 0.000 0.838 70 E CB 0.781 30.498 29.700 0.028 0.000 1.066 70 E HN 0.321 nan 8.360 nan 0.000 0.401 71 I N 5.089 125.690 120.570 0.052 0.000 2.433 71 I HA 0.322 4.490 4.170 -0.003 0.000 0.292 71 I C 0.450 176.580 176.117 0.021 0.000 1.001 71 I CA -0.795 60.540 61.300 0.059 0.000 1.119 71 I CB 1.185 39.239 38.000 0.090 0.000 1.289 71 I HN 0.429 nan 8.210 nan 0.000 0.438 72 I N 5.701 126.288 120.570 0.029 0.000 2.556 72 I HA 0.145 4.313 4.170 -0.003 0.000 0.284 72 I C -0.001 176.109 176.117 -0.011 0.000 1.114 72 I CA -0.313 60.995 61.300 0.015 0.000 1.418 72 I CB 0.960 38.981 38.000 0.034 0.000 1.394 72 I HN 0.169 nan 8.210 nan 0.000 0.552 73 V N 7.571 127.469 119.914 -0.026 0.000 2.370 73 V HA 0.336 4.454 4.120 -0.003 0.000 0.283 73 V C 0.140 176.215 176.094 -0.031 0.000 1.023 73 V CA -0.645 61.628 62.300 -0.045 0.000 0.857 73 V CB 1.302 33.096 31.823 -0.048 0.000 0.985 73 V HN 0.699 nan 8.190 nan 0.000 0.443 74 K N 2.864 123.246 120.400 -0.030 0.000 2.280 74 K HA 0.930 5.249 4.320 -0.003 0.000 0.234 74 K C -0.510 176.082 176.600 -0.013 0.000 1.028 74 K CA -0.829 55.436 56.287 -0.036 0.000 0.882 74 K CB 2.272 34.728 32.500 -0.074 0.000 1.194 74 K HN 0.665 nan 8.250 nan 0.000 0.458 75 A N 1.950 124.762 122.820 -0.013 0.000 3.158 75 A HA 0.285 4.603 4.320 -0.003 0.000 0.302 75 A C -1.420 176.167 177.584 0.005 0.000 1.162 75 A CA -0.394 51.650 52.037 0.012 0.000 0.824 75 A CB 0.411 19.419 19.000 0.013 0.000 1.322 75 A HN 0.575 nan 8.150 nan 0.000 0.510 76 E N 0.525 120.732 120.200 0.011 0.000 2.182 76 E HA 0.454 4.802 4.350 -0.003 0.000 0.258 76 E C 0.967 177.598 176.600 0.053 0.000 0.879 76 E CA -0.475 55.925 56.400 -0.001 0.000 0.754 76 E CB 0.914 30.577 29.700 -0.062 0.000 1.162 76 E HN 0.508 nan 8.360 nan 0.000 0.419 77 R N 2.008 122.542 120.500 0.058 0.000 2.092 77 R HA -0.025 4.313 4.340 -0.003 0.000 0.231 77 R C 0.032 176.405 176.300 0.120 0.000 1.119 77 R CA 0.858 57.023 56.100 0.109 0.000 0.970 77 R CB 0.290 30.640 30.300 0.082 0.000 0.864 77 R HN 0.488 nan 8.270 nan 0.000 0.440 78 D N 0.202 120.619 120.400 0.029 0.000 2.359 78 D HA 0.081 4.720 4.640 -0.003 0.000 0.230 78 D C -1.674 174.554 176.300 -0.119 0.000 1.118 78 D CA -1.959 52.013 54.000 -0.047 0.000 0.844 78 D CB 1.735 42.504 40.800 -0.051 0.000 1.059 78 D HN 0.021 nan 8.370 nan 0.000 0.493 79 P HA -0.148 nan 4.420 nan 0.000 0.220 79 P C 1.108 178.277 177.300 -0.217 0.000 1.148 79 P CA 0.700 63.646 63.100 -0.257 0.000 0.803 79 P CB 0.492 31.805 31.700 -0.645 0.000 0.782 80 E N 0.304 120.377 120.200 -0.211 0.000 2.267 80 E HA -0.157 4.191 4.350 -0.003 0.000 0.197 80 E C 0.813 177.335 176.600 -0.129 0.000 0.998 80 E CA 0.781 57.093 56.400 -0.146 0.000 0.830 80 E CB -0.474 29.155 29.700 -0.119 0.000 0.751 80 E HN 0.376 nan 8.360 nan 0.000 0.491 81 N N -0.561 118.053 118.700 -0.144 0.000 2.251 81 N HA 0.124 4.862 4.740 -0.003 0.000 0.217 81 N C 0.831 176.203 175.510 -0.229 0.000 1.124 81 N CA -0.278 52.683 53.050 -0.148 0.000 0.843 81 N CB 0.486 38.908 38.487 -0.108 0.000 1.024 81 N HN 0.085 nan 8.380 nan 0.000 0.501 82 L N 0.423 121.438 121.223 -0.346 0.000 2.240 82 L HA 0.127 4.466 4.340 -0.003 0.000 0.211 82 L C 1.091 177.530 176.870 -0.718 0.000 1.106 82 L CA 0.122 54.561 54.840 -0.668 0.000 0.793 82 L CB -0.200 41.220 42.059 -1.066 0.000 0.927 82 L HN 0.169 nan 8.230 nan 0.000 0.446 83 A N -1.003 121.549 122.820 -0.446 0.000 2.791 83 A HA -0.243 4.076 4.320 -0.003 0.000 0.292 83 A C 0.871 178.363 177.584 -0.154 0.000 1.487 83 A CA 0.948 52.843 52.037 -0.236 0.000 0.760 83 A CB -2.447 16.452 19.000 -0.168 0.000 1.031 83 A HN 0.639 nan 8.150 nan 0.000 0.503 84 W N -0.826 120.491 121.300 0.028 0.000 2.325 84 W HA -0.083 4.575 4.660 -0.003 0.000 0.299 84 W C 2.278 178.805 176.519 0.013 0.000 1.215 84 W CA 1.196 58.554 57.345 0.022 0.000 1.244 84 W CB -0.459 29.020 29.460 0.031 0.000 1.140 84 W HN 0.704 nan 8.180 nan 0.000 0.523 85 G N 0.323 109.261 108.800 0.231 0.000 2.440 85 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 85 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 85 G C 1.317 176.270 174.900 0.088 0.000 1.154 85 G CA 1.137 46.317 45.100 0.133 0.000 0.767 85 G HN 0.245 nan 8.290 nan 0.000 0.552 86 E N 0.533 120.769 120.200 0.059 0.000 2.049 86 E HA -0.173 4.176 4.350 -0.003 0.000 0.198 86 E C 2.481 179.111 176.600 0.050 0.000 1.007 86 E CA 1.458 57.879 56.400 0.034 0.000 0.809 86 E CB -0.298 29.404 29.700 0.002 0.000 0.749 86 E HN 0.747 nan 8.360 nan 0.000 0.450 87 I N -2.667 117.950 120.570 0.078 0.000 3.735 87 I HA 0.279 4.447 4.170 -0.003 0.000 0.310 87 I C 1.029 177.206 176.117 0.100 0.000 1.270 87 I CA 0.532 61.885 61.300 0.089 0.000 1.207 87 I CB -0.238 37.825 38.000 0.105 0.000 1.013 87 I HN 0.083 nan 8.210 nan 0.000 0.452 88 G N 1.888 110.748 108.800 0.101 0.000 2.198 88 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.257 88 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.257 88 G C 0.080 175.024 174.900 0.074 0.000 1.042 88 G CA 0.191 45.337 45.100 0.077 0.000 0.791 88 G HN 0.313 nan 8.290 nan 0.000 0.502 89 V N 0.951 120.937 119.914 0.120 0.000 2.439 89 V HA 0.160 4.278 4.120 -0.003 0.000 0.271 89 V C 1.291 177.365 176.094 -0.034 0.000 1.040 89 V CA 0.400 62.719 62.300 0.031 0.000 1.002 89 V CB 1.243 33.080 31.823 0.023 0.000 1.000 89 V HN 0.394 nan 8.190 nan 0.000 0.477 90 D N 4.121 124.484 120.400 -0.063 0.000 2.162 90 D HA 0.160 4.798 4.640 -0.003 0.000 0.205 90 D C 0.466 176.706 176.300 -0.101 0.000 0.964 90 D CA 1.257 55.224 54.000 -0.055 0.000 0.847 90 D CB 0.722 41.500 40.800 -0.037 0.000 0.988 90 D HN 0.403 nan 8.370 nan 0.000 0.480 91 I N 0.815 121.288 120.570 -0.162 0.000 2.608 91 I HA 0.251 4.419 4.170 -0.003 0.000 0.295 91 I C -0.807 175.104 176.117 -0.344 0.000 1.049 91 I CA -0.850 60.334 61.300 -0.193 0.000 1.063 91 I CB 3.172 41.095 38.000 -0.128 0.000 1.248 91 I HN -0.382 nan 8.210 nan 0.000 0.424 92 V N 5.780 125.459 119.914 -0.393 0.000 2.487 92 V HA 0.317 4.435 4.120 -0.003 0.000 0.298 92 V C -0.204 175.693 176.094 -0.328 0.000 1.028 92 V CA -0.733 61.223 62.300 -0.573 0.000 0.860 92 V CB 2.139 33.377 31.823 -0.975 0.000 0.991 92 V HN 0.386 nan 8.190 nan 0.000 0.427 93 V N 3.873 123.648 119.914 -0.232 0.000 2.368 93 V HA 0.298 4.416 4.120 -0.003 0.000 0.266 93 V C 0.286 176.363 176.094 -0.027 0.000 1.045 93 V CA -0.413 61.840 62.300 -0.079 0.000 0.899 93 V CB 1.291 33.106 31.823 -0.014 0.000 1.006 93 V HN 0.903 nan 8.190 nan 0.000 0.470 94 E N 4.331 124.553 120.200 0.036 0.000 1.936 94 E HA 0.217 4.565 4.350 -0.003 0.000 0.267 94 E C 0.589 177.299 176.600 0.183 0.000 1.076 94 E CA -0.198 56.299 56.400 0.162 0.000 0.870 94 E CB 0.473 30.332 29.700 0.264 0.000 1.093 94 E HN 0.679 nan 8.360 nan 0.000 0.411 95 S N 1.316 117.126 115.700 0.183 0.000 2.711 95 S HA 0.041 4.509 4.470 -0.003 0.000 0.247 95 S C 1.075 175.756 174.600 0.136 0.000 1.079 95 S CA 0.038 58.333 58.200 0.157 0.000 1.050 95 S CB -0.094 63.200 63.200 0.158 0.000 0.885 95 S HN 0.420 nan 8.310 nan 0.000 0.498 96 T N -2.234 112.402 114.554 0.136 0.000 3.014 96 T HA 0.372 4.721 4.350 -0.003 0.000 0.263 96 T C 1.846 176.525 174.700 -0.036 0.000 1.078 96 T CA 0.982 63.117 62.100 0.057 0.000 1.135 96 T CB -0.658 68.217 68.868 0.012 0.000 0.895 96 T HN 1.311 nan 8.240 nan 0.000 0.480 97 G N 1.597 110.376 108.800 -0.034 0.000 2.179 97 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.260 97 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.260 97 G C 1.081 175.889 174.900 -0.154 0.000 0.977 97 G CA 0.242 45.308 45.100 -0.057 0.000 0.641 97 G HN 0.486 nan 8.290 nan 0.000 0.533 98 R N -0.750 119.534 120.500 -0.360 0.000 2.282 98 R HA 0.339 4.677 4.340 -0.003 0.000 0.195 98 R C 0.311 176.231 176.300 -0.634 0.000 0.909 98 R CA 0.166 55.898 56.100 -0.614 0.000 1.039 98 R CB -0.075 29.603 30.300 -1.036 0.000 1.015 98 R HN 0.430 nan 8.270 nan 0.000 0.513 99 F N 0.999 120.995 119.950 0.076 0.000 2.530 99 F HA 0.269 4.794 4.527 -0.003 0.000 0.318 99 F C 0.993 176.841 175.800 0.080 0.000 1.356 99 F CA -0.797 57.247 58.000 0.073 0.000 1.135 99 F CB 0.501 39.553 39.000 0.087 0.000 1.315 99 F HN -0.174 nan 8.300 nan 0.000 0.549 100 T N -3.218 111.434 114.554 0.163 0.000 3.081 100 T HA 0.119 4.467 4.350 -0.003 0.000 0.255 100 T C 0.759 175.529 174.700 0.116 0.000 1.113 100 T CA 0.121 62.297 62.100 0.125 0.000 1.082 100 T CB 0.061 68.972 68.868 0.072 0.000 0.939 100 T HN 0.142 nan 8.240 nan 0.000 0.506 101 K N 1.453 121.928 120.400 0.125 0.000 2.143 101 K HA 0.397 4.715 4.320 -0.003 0.000 0.272 101 K C 1.325 177.985 176.600 0.100 0.000 1.001 101 K CA -0.696 55.649 56.287 0.097 0.000 0.915 101 K CB 1.461 34.012 32.500 0.085 0.000 1.047 101 K HN 0.046 nan 8.250 nan 0.000 0.458 102 R N 2.839 123.387 120.500 0.080 0.000 2.153 102 R HA -0.268 4.071 4.340 -0.003 0.000 0.252 102 R C 1.467 177.804 176.300 0.062 0.000 1.158 102 R CA 2.522 58.667 56.100 0.076 0.000 0.975 102 R CB -0.086 30.253 30.300 0.065 0.000 0.871 102 R HN 0.815 nan 8.270 nan 0.000 0.450 103 E N -0.234 119.999 120.200 0.054 0.000 2.153 103 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 103 E C 0.828 177.434 176.600 0.011 0.000 0.988 103 E CA 1.766 58.187 56.400 0.033 0.000 0.811 103 E CB -0.119 29.603 29.700 0.036 0.000 0.746 103 E HN 0.574 nan 8.360 nan 0.000 0.466 104 D N 0.997 121.419 120.400 0.037 0.000 2.262 104 D HA 0.117 4.755 4.640 -0.003 0.000 0.212 104 D C 1.956 178.187 176.300 -0.114 0.000 0.964 104 D CA 1.006 54.989 54.000 -0.029 0.000 0.875 104 D CB 0.037 40.949 40.800 0.185 0.000 0.996 104 D HN 0.287 nan 8.370 nan 0.000 0.497 105 A N 1.162 124.008 122.820 0.043 0.000 1.930 105 A HA 0.023 4.342 4.320 -0.003 0.000 0.217 105 A C 2.243 179.856 177.584 0.048 0.000 1.175 105 A CA 1.652 53.747 52.037 0.097 0.000 0.627 105 A CB -0.834 18.274 19.000 0.179 0.000 0.815 105 A HN 0.227 nan 8.150 nan 0.000 0.443 106 A N -0.036 122.803 122.820 0.033 0.000 2.070 106 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 106 A C 1.959 179.541 177.584 -0.003 0.000 1.159 106 A CA 1.665 53.727 52.037 0.042 0.000 0.656 106 A CB -0.442 18.582 19.000 0.040 0.000 0.800 106 A HN 0.572 nan 8.150 nan 0.000 0.453 107 K N -0.866 119.467 120.400 -0.112 0.000 2.281 107 K HA -0.169 4.149 4.320 -0.003 0.000 0.203 107 K C 1.645 178.198 176.600 -0.078 0.000 1.046 107 K CA 1.277 57.472 56.287 -0.152 0.000 0.938 107 K CB -0.272 32.050 32.500 -0.297 0.000 0.737 107 K HN 0.591 nan 8.250 nan 0.000 0.458 108 H N 0.535 119.670 119.070 0.108 0.000 2.428 108 H HA -0.016 4.538 4.556 -0.003 0.000 0.296 108 H C 2.058 177.515 175.328 0.214 0.000 1.062 108 H CA 0.943 57.142 56.048 0.252 0.000 1.350 108 H CB -0.027 29.843 29.762 0.180 0.000 1.403 108 H HN 0.147 nan 8.280 nan 0.000 0.533 109 L N 0.363 121.713 121.223 0.212 0.000 2.072 109 L HA -0.116 4.222 4.340 -0.003 0.000 0.205 109 L C 2.329 179.262 176.870 0.104 0.000 1.079 109 L CA 1.078 55.997 54.840 0.132 0.000 0.752 109 L CB -0.317 41.789 42.059 0.079 0.000 0.906 109 L HN 0.217 nan 8.230 nan 0.000 0.436 110 E N 0.418 120.663 120.200 0.075 0.000 2.153 110 E HA -0.183 4.166 4.350 -0.003 0.000 0.194 110 E C 1.974 178.609 176.600 0.059 0.000 0.988 110 E CA 1.064 57.489 56.400 0.042 0.000 0.811 110 E CB -0.112 29.592 29.700 0.006 0.000 0.746 110 E HN 0.470 nan 8.360 nan 0.000 0.466 111 A N 0.087 122.974 122.820 0.113 0.000 2.238 111 A HA 0.261 4.579 4.320 -0.003 0.000 0.208 111 A C 1.585 179.272 177.584 0.173 0.000 1.177 111 A CA 0.816 52.916 52.037 0.104 0.000 0.804 111 A CB -0.133 18.904 19.000 0.063 0.000 0.823 111 A HN 0.337 nan 8.150 nan 0.000 0.482 112 G N -2.555 106.356 108.800 0.185 0.000 2.168 112 G HA2 0.175 4.133 3.960 -0.003 0.000 0.197 112 G HA3 0.175 4.133 3.960 -0.003 0.000 0.197 112 G C 0.298 175.314 174.900 0.192 0.000 0.997 112 G CA 0.047 45.248 45.100 0.169 0.000 0.658 112 G HN 1.478 nan 8.290 nan 0.000 0.513 113 A N -0.035 122.918 122.820 0.222 0.000 2.304 113 A HA 0.788 5.107 4.320 -0.003 0.000 0.301 113 A C 1.137 178.749 177.584 0.046 0.000 1.132 113 A CA 0.469 52.552 52.037 0.077 0.000 0.819 113 A CB 0.644 19.588 19.000 -0.093 0.000 1.094 113 A HN 0.276 nan 8.150 nan 0.000 0.492 114 K N 0.383 120.791 120.400 0.015 0.000 2.186 114 K HA 0.078 4.396 4.320 -0.003 0.000 0.202 114 K C -0.038 176.609 176.600 0.077 0.000 1.052 114 K CA 0.876 57.183 56.287 0.033 0.000 0.965 114 K CB 0.057 32.577 32.500 0.033 0.000 0.746 114 K HN 0.468 nan 8.250 nan 0.000 0.457 115 K N 0.791 121.222 120.400 0.051 0.000 2.508 115 K HA 0.406 4.724 4.320 -0.003 0.000 0.260 115 K C -1.209 175.403 176.600 0.021 0.000 0.949 115 K CA -0.706 55.636 56.287 0.092 0.000 0.834 115 K CB 2.796 35.352 32.500 0.094 0.000 1.365 115 K HN -0.264 nan 8.250 nan 0.000 0.437 116 V N 2.753 122.705 119.914 0.063 0.000 2.531 116 V HA 0.493 4.611 4.120 -0.003 0.000 0.301 116 V C -0.217 175.901 176.094 0.041 0.000 1.034 116 V CA -0.827 61.492 62.300 0.032 0.000 0.865 116 V CB 1.778 33.675 31.823 0.123 0.000 0.995 116 V HN 0.603 nan 8.190 nan 0.000 0.424 117 I N 5.535 126.105 120.570 0.001 0.000 2.330 117 I HA 0.439 4.607 4.170 -0.003 0.000 0.289 117 I C -0.388 175.762 176.117 0.056 0.000 1.001 117 I CA -0.319 60.990 61.300 0.015 0.000 1.193 117 I CB 1.476 39.461 38.000 -0.026 0.000 1.345 117 I HN 0.464 nan 8.210 nan 0.000 0.461 118 I N 5.792 126.416 120.570 0.089 0.000 2.301 118 I HA 0.053 4.221 4.170 -0.003 0.000 0.292 118 I C 1.111 177.317 176.117 0.148 0.000 1.046 118 I CA -0.090 61.286 61.300 0.126 0.000 1.282 118 I CB 1.232 39.310 38.000 0.129 0.000 1.409 118 I HN 0.625 nan 8.210 nan 0.000 0.484 119 S N 5.229 121.037 115.700 0.180 0.000 3.033 119 S HA 0.544 5.012 4.470 -0.003 0.000 0.258 119 S C 0.200 174.941 174.600 0.235 0.000 1.207 119 S CA -0.190 58.189 58.200 0.298 0.000 1.248 119 S CB -0.409 62.968 63.200 0.293 0.000 0.932 119 S HN 0.754 nan 8.310 nan 0.000 0.472 120 A N 0.491 123.419 122.820 0.179 0.000 2.515 120 A HA 0.740 5.058 4.320 -0.003 0.000 0.292 120 A C -3.330 174.306 177.584 0.087 0.000 1.065 120 A CA -1.494 50.592 52.037 0.082 0.000 0.641 120 A CB -0.015 19.010 19.000 0.041 0.000 1.306 120 A HN 0.316 nan 8.150 nan 0.000 0.441 121 P HA 0.466 nan 4.420 nan 0.000 0.273 121 P C -0.876 176.453 177.300 0.049 0.000 1.250 121 P CA 0.046 63.173 63.100 0.046 0.000 0.793 121 P CB 0.456 32.171 31.700 0.025 0.000 1.011 122 K N 1.450 121.881 120.400 0.051 0.000 2.550 122 K HA 0.272 4.590 4.320 -0.003 0.000 0.252 122 K C -0.844 175.783 176.600 0.046 0.000 0.943 122 K CA -0.488 55.824 56.287 0.042 0.000 0.806 122 K CB 0.670 33.196 32.500 0.043 0.000 1.289 122 K HN 0.337 nan 8.250 nan 0.000 0.435 123 N N 1.820 120.541 118.700 0.036 0.000 2.754 123 N HA -0.177 4.561 4.740 -0.003 0.000 0.248 123 N C -0.652 174.884 175.510 0.044 0.000 1.093 123 N CA 1.391 54.464 53.050 0.038 0.000 0.699 123 N CB -0.702 37.809 38.487 0.041 0.000 1.016 123 N HN 0.786 nan 8.380 nan 0.000 0.552 124 E N 0.177 120.399 120.200 0.037 0.000 2.318 124 E HA 0.210 4.559 4.350 -0.003 0.000 0.265 124 E C 0.332 176.942 176.600 0.017 0.000 1.069 124 E CA -0.234 56.190 56.400 0.039 0.000 0.893 124 E CB 0.848 30.569 29.700 0.035 0.000 1.076 124 E HN -0.088 nan 8.360 nan 0.000 0.414 125 D N 1.027 121.440 120.400 0.021 0.000 2.097 125 D HA 0.098 4.737 4.640 -0.003 0.000 0.197 125 D C 0.635 176.832 176.300 -0.171 0.000 0.984 125 D CA 1.197 55.192 54.000 -0.009 0.000 0.826 125 D CB 0.244 41.087 40.800 0.071 0.000 0.973 125 D HN 0.466 nan 8.370 nan 0.000 0.460 126 I N -1.060 119.399 120.570 -0.184 0.000 2.918 126 I HA 0.138 4.306 4.170 -0.003 0.000 0.301 126 I C -1.429 174.632 176.117 -0.094 0.000 1.312 126 I CA -0.368 60.792 61.300 -0.234 0.000 1.007 126 I CB 2.455 40.141 38.000 -0.523 0.000 1.281 126 I HN -0.311 nan 8.210 nan 0.000 0.440 127 T N 6.867 121.380 114.554 -0.069 0.000 2.770 127 T HA 0.611 4.959 4.350 -0.003 0.000 0.283 127 T C -0.457 174.222 174.700 -0.034 0.000 0.988 127 T CA -0.218 61.864 62.100 -0.029 0.000 0.957 127 T CB 0.679 69.538 68.868 -0.015 0.000 0.930 127 T HN 0.247 nan 8.240 nan 0.000 0.443 128 I N 2.882 123.432 120.570 -0.032 0.000 2.530 128 I HA 0.540 4.708 4.170 -0.003 0.000 0.297 128 I C -0.680 175.401 176.117 -0.061 0.000 1.011 128 I CA -1.160 60.108 61.300 -0.053 0.000 1.107 128 I CB 2.248 40.201 38.000 -0.078 0.000 1.285 128 I HN 0.234 nan 8.210 nan 0.000 0.436 129 V N 6.350 126.221 119.914 -0.070 0.000 2.380 129 V HA 0.301 4.419 4.120 -0.003 0.000 0.286 129 V C 0.277 176.310 176.094 -0.102 0.000 1.015 129 V CA -0.747 61.511 62.300 -0.070 0.000 0.834 129 V CB 1.471 33.266 31.823 -0.047 0.000 1.009 129 V HN 0.618 nan 8.190 nan 0.000 0.428 130 M N 3.165 122.687 119.600 -0.130 0.000 2.248 130 M HA 0.188 4.666 4.480 -0.003 0.000 0.343 130 M C 1.495 177.731 176.300 -0.107 0.000 1.243 130 M CA 1.535 56.740 55.300 -0.158 0.000 1.025 130 M CB -0.543 31.964 32.600 -0.155 0.000 1.759 130 M HN 1.045 nan 8.290 nan 0.000 0.452 131 G N 2.376 111.108 108.800 -0.113 0.000 2.195 131 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.246 131 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.246 131 G C 0.494 175.361 174.900 -0.054 0.000 0.984 131 G CA 0.277 45.337 45.100 -0.067 0.000 0.633 131 G HN 0.549 nan 8.290 nan 0.000 0.525 132 V N 0.532 120.406 119.914 -0.066 0.000 3.054 132 V HA 0.235 4.354 4.120 -0.003 0.000 0.227 132 V C 1.498 177.565 176.094 -0.044 0.000 1.252 132 V CA 1.590 63.862 62.300 -0.048 0.000 1.279 132 V CB 0.365 32.160 31.823 -0.047 0.000 1.118 132 V HN 0.643 nan 8.190 nan 0.000 0.504 133 N N 0.470 119.135 118.700 -0.058 0.000 2.240 133 N HA -0.030 4.709 4.740 -0.003 0.000 0.240 133 N C 1.424 176.912 175.510 -0.036 0.000 1.277 133 N CA 0.121 53.151 53.050 -0.033 0.000 0.873 133 N CB 0.022 38.498 38.487 -0.018 0.000 1.222 133 N HN 0.505 nan 8.380 nan 0.000 0.507 134 Q N 1.606 121.329 119.800 -0.129 0.000 2.308 134 Q HA -0.216 4.122 4.340 -0.003 0.000 0.209 134 Q C 0.564 176.588 176.000 0.041 0.000 0.985 134 Q CA 1.771 57.433 55.803 -0.235 0.000 0.881 134 Q CB -0.601 27.681 28.738 -0.759 0.000 0.917 134 Q HN 0.574 nan 8.270 nan 0.000 0.443 135 D N 0.775 121.217 120.400 0.071 0.000 2.218 135 D HA -0.165 4.473 4.640 -0.003 0.000 0.204 135 D C 1.145 177.553 176.300 0.180 0.000 0.976 135 D CA 0.940 55.039 54.000 0.167 0.000 0.853 135 D CB -0.130 40.725 40.800 0.092 0.000 0.939 135 D HN 0.148 nan 8.370 nan 0.000 0.481 136 K N -0.254 120.239 120.400 0.155 0.000 2.439 136 K HA 0.001 4.319 4.320 -0.003 0.000 0.197 136 K C 0.568 177.332 176.600 0.272 0.000 1.041 136 K CA -0.134 56.249 56.287 0.160 0.000 0.970 136 K CB -0.613 31.951 32.500 0.107 0.000 0.773 136 K HN 0.248 nan 8.250 nan 0.000 0.479 137 Y N 0.173 120.603 120.300 0.216 0.000 2.142 137 Y HA 0.063 4.612 4.550 -0.003 0.000 0.367 137 Y C -1.503 174.489 175.900 0.153 0.000 1.278 137 Y CA -0.820 57.466 58.100 0.309 0.000 1.724 137 Y CB 0.415 39.090 38.460 0.357 0.000 1.476 137 Y HN -0.074 nan 8.280 nan 0.000 0.685 138 P HA 0.148 nan 4.420 nan 0.000 0.440 138 P C 0.732 177.846 177.300 -0.311 0.000 1.045 138 P CA 0.280 63.052 63.100 -0.546 0.000 1.822 138 P CB 0.969 32.534 31.700 -0.224 0.000 1.238 139 K N 0.368 120.585 120.400 -0.306 0.000 2.057 139 K HA 0.122 4.440 4.320 -0.003 0.000 0.206 139 K C 1.816 178.314 176.600 -0.170 0.000 1.050 139 K CA 1.726 57.923 56.287 -0.150 0.000 0.935 139 K CB -0.845 31.574 32.500 -0.135 0.000 0.715 139 K HN 0.064 nan 8.250 nan 0.000 0.439 140 A N 0.565 123.124 122.820 -0.435 0.000 1.956 140 A HA 0.012 4.331 4.320 -0.003 0.000 0.212 140 A C 0.338 177.586 177.584 -0.559 0.000 1.188 140 A CA 0.189 51.991 52.037 -0.391 0.000 0.675 140 A CB -0.410 18.380 19.000 -0.350 0.000 0.845 140 A HN 0.368 nan 8.150 nan 0.000 0.455 141 H N -0.263 118.474 119.070 -0.554 0.000 2.723 141 H HA 0.379 4.933 4.556 -0.003 0.000 0.294 141 H C 0.273 175.305 175.328 -0.493 0.000 1.079 141 H CA -0.427 55.385 56.048 -0.394 0.000 1.411 141 H CB 0.555 30.275 29.762 -0.070 0.000 1.439 141 H HN 0.438 nan 8.280 nan 0.000 0.474 142 H N 1.765 120.973 119.070 0.231 0.000 2.926 142 H HA 0.137 4.691 4.556 -0.003 0.000 0.249 142 H C -0.021 175.391 175.328 0.139 0.000 0.963 142 H CA 0.225 56.371 56.048 0.164 0.000 1.158 142 H CB 0.977 30.804 29.762 0.109 0.000 1.445 142 H HN 0.276 nan 8.280 nan 0.000 0.452 143 V N 3.425 123.462 119.914 0.205 0.000 2.313 143 V HA 0.290 4.409 4.120 -0.003 0.000 0.278 143 V C -0.376 175.782 176.094 0.107 0.000 1.017 143 V CA -0.374 62.017 62.300 0.151 0.000 0.823 143 V CB 1.039 32.946 31.823 0.139 0.000 1.010 143 V HN 0.074 nan 8.190 nan 0.000 0.443 144 I N 3.360 123.986 120.570 0.094 0.000 2.474 144 I HA 0.517 4.686 4.170 -0.003 0.000 0.294 144 I C 0.263 176.409 176.117 0.049 0.000 1.005 144 I CA -0.185 61.150 61.300 0.057 0.000 1.113 144 I CB 2.187 40.219 38.000 0.054 0.000 1.289 144 I HN 0.511 nan 8.210 nan 0.000 0.436 145 S N 3.692 119.414 115.700 0.037 0.000 2.508 145 S HA 0.284 4.752 4.470 -0.003 0.000 0.284 145 S C 0.437 175.064 174.600 0.045 0.000 1.192 145 S CA -0.573 57.660 58.200 0.056 0.000 1.070 145 S CB 0.626 63.858 63.200 0.053 0.000 1.004 145 S HN 0.773 nan 8.310 nan 0.000 0.493 146 N N 2.978 121.725 118.700 0.079 0.000 2.268 146 N HA 0.262 5.000 4.740 -0.003 0.000 0.204 146 N C 0.565 176.170 175.510 0.158 0.000 1.124 146 N CA 0.440 53.520 53.050 0.050 0.000 0.838 146 N CB -0.164 38.299 38.487 -0.040 0.000 0.994 146 N HN 0.907 nan 8.380 nan 0.000 0.489 147 A N 0.410 123.326 122.820 0.160 0.000 6.226 147 A HA -0.223 4.095 4.320 -0.003 0.000 0.254 147 A C 0.142 177.866 177.584 0.233 0.000 2.160 147 A CA 0.597 52.726 52.037 0.154 0.000 0.705 147 A CB -1.822 17.238 19.000 0.100 0.000 1.036 147 A HN 0.591 nan 8.150 nan 0.000 0.366 148 S N -1.390 114.389 115.700 0.133 0.000 2.681 148 S HA 0.514 4.983 4.470 -0.003 0.000 0.299 148 S C 1.455 176.095 174.600 0.066 0.000 1.113 148 S CA 0.185 58.386 58.200 0.003 0.000 1.013 148 S CB 0.966 64.158 63.200 -0.013 0.000 1.076 148 S HN 2.372 nan 8.310 nan 0.000 0.534 149 C N 0.495 119.737 119.300 -0.097 0.000 2.401 149 C HA -0.064 4.395 4.460 -0.003 0.000 0.276 149 C C 2.492 177.563 174.990 0.135 0.000 1.233 149 C CA 1.336 60.461 59.018 0.178 0.000 1.753 149 C CB -2.371 25.512 27.740 0.237 0.000 2.029 149 C HN 0.918 nan 8.230 nan 0.000 0.478 150 T N 1.047 115.668 114.554 0.112 0.000 2.737 150 T HA -0.116 4.233 4.350 -0.003 0.000 0.265 150 T C 1.882 176.498 174.700 -0.140 0.000 1.038 150 T CA 2.256 64.316 62.100 -0.067 0.000 1.144 150 T CB -0.721 68.203 68.868 0.094 0.000 0.866 150 T HN 0.673 nan 8.240 nan 0.000 0.434 151 T N 2.153 116.680 114.554 -0.045 0.000 2.759 151 T HA -0.097 4.251 4.350 -0.003 0.000 0.269 151 T C 1.918 176.577 174.700 -0.068 0.000 1.042 151 T CA 1.270 63.336 62.100 -0.055 0.000 1.140 151 T CB -0.462 68.399 68.868 -0.011 0.000 0.864 151 T HN 0.389 nan 8.240 nan 0.000 0.455 152 N N -0.254 118.437 118.700 -0.015 0.000 2.381 152 N HA -0.026 4.712 4.740 -0.003 0.000 0.182 152 N C 1.919 177.383 175.510 -0.076 0.000 1.025 152 N CA 0.598 53.645 53.050 -0.005 0.000 0.888 152 N CB -0.180 38.373 38.487 0.109 0.000 0.965 152 N HN 0.408 nan 8.380 nan 0.000 0.438 153 C N -0.644 118.526 119.300 -0.217 0.000 2.522 153 C HA 0.207 4.665 4.460 -0.003 0.000 0.280 153 C C 2.357 177.283 174.990 -0.108 0.000 1.303 153 C CA -0.005 58.848 59.018 -0.274 0.000 1.709 153 C CB -1.027 26.181 27.740 -0.887 0.000 2.071 153 C HN 0.434 nan 8.230 nan 0.000 0.492 154 L N 2.410 123.496 121.223 -0.227 0.000 1.988 154 L HA 0.184 4.522 4.340 -0.003 0.000 0.207 154 L C 2.742 179.296 176.870 -0.527 0.000 1.071 154 L CA 2.705 57.282 54.840 -0.438 0.000 0.744 154 L CB -1.275 40.589 42.059 -0.325 0.000 0.893 154 L HN 0.367 nan 8.230 nan 0.000 0.433 155 A N 0.133 122.783 122.820 -0.284 0.000 1.903 155 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 155 A C 0.160 177.638 177.584 -0.176 0.000 1.191 155 A CA 2.437 54.346 52.037 -0.214 0.000 0.638 155 A CB -2.262 16.663 19.000 -0.124 0.000 0.823 155 A HN 0.473 nan 8.150 nan 0.000 0.451 156 P HA -0.185 nan 4.420 nan 0.000 0.215 156 P C 1.492 178.825 177.300 0.055 0.000 1.157 156 P CA 1.706 64.802 63.100 -0.006 0.000 0.874 156 P CB -0.248 31.483 31.700 0.051 0.000 0.790 157 F N -1.413 118.538 119.950 0.002 0.000 2.416 157 F HA 0.332 4.858 4.527 -0.003 0.000 0.296 157 F C 2.006 177.829 175.800 0.039 0.000 1.099 157 F CA 0.576 58.592 58.000 0.027 0.000 1.427 157 F CB -1.453 37.566 39.000 0.032 0.000 1.079 157 F HN -0.187 nan 8.300 nan 0.000 0.536 158 A N 1.707 124.275 122.820 -0.419 0.000 1.930 158 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 158 A C 2.419 179.981 177.584 -0.038 0.000 1.175 158 A CA 1.675 53.559 52.037 -0.255 0.000 0.627 158 A CB -0.823 17.954 19.000 -0.372 0.000 0.815 158 A HN 0.511 nan 8.150 nan 0.000 0.443 159 K N -0.009 120.367 120.400 -0.039 0.000 2.063 159 K HA -0.125 4.194 4.320 -0.003 0.000 0.208 159 K C 1.716 178.350 176.600 0.056 0.000 1.048 159 K CA 1.904 58.207 56.287 0.028 0.000 0.928 159 K CB -0.328 32.172 32.500 0.000 0.000 0.713 159 K HN 0.218 nan 8.250 nan 0.000 0.442 160 V N 1.850 121.803 119.914 0.064 0.000 2.427 160 V HA -0.213 3.906 4.120 -0.003 0.000 0.248 160 V C 2.374 178.501 176.094 0.056 0.000 1.051 160 V CA 1.422 63.754 62.300 0.052 0.000 1.048 160 V CB -0.306 31.575 31.823 0.097 0.000 0.666 160 V HN 0.330 nan 8.190 nan 0.000 0.456 161 L N -0.714 120.614 121.223 0.175 0.000 2.093 161 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 161 L C 2.603 179.608 176.870 0.224 0.000 1.085 161 L CA 1.651 56.670 54.840 0.299 0.000 0.755 161 L CB -0.723 41.542 42.059 0.343 0.000 0.904 161 L HN 0.437 nan 8.230 nan 0.000 0.435 162 H N 0.650 119.745 119.070 0.043 0.000 2.299 162 H HA -0.143 4.411 4.556 -0.003 0.000 0.302 162 H C 2.099 177.401 175.328 -0.043 0.000 1.078 162 H CA 1.835 57.889 56.048 0.010 0.000 1.323 162 H CB 0.105 29.860 29.762 -0.011 0.000 1.381 162 H HN 0.273 nan 8.280 nan 0.000 0.498 163 E N -0.226 119.866 120.200 -0.179 0.000 2.077 163 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 163 E C 2.242 178.658 176.600 -0.306 0.000 0.989 163 E CA 1.136 57.373 56.400 -0.271 0.000 0.800 163 E CB 0.094 29.695 29.700 -0.165 0.000 0.746 163 E HN 0.554 nan 8.360 nan 0.000 0.452 164 Q N -0.718 118.834 119.800 -0.413 0.000 2.096 164 Q HA -0.049 4.290 4.340 -0.003 0.000 0.197 164 Q C 1.609 177.091 176.000 -0.864 0.000 0.964 164 Q CA 1.232 56.563 55.803 -0.788 0.000 0.838 164 Q CB 0.167 28.097 28.738 -1.346 0.000 0.906 164 Q HN 0.353 nan 8.270 nan 0.000 0.444 165 F N -1.359 118.592 119.950 0.002 0.000 2.819 165 F HA 0.412 4.938 4.527 -0.003 0.000 0.325 165 F C 0.768 176.587 175.800 0.032 0.000 1.041 165 F CA 0.132 58.142 58.000 0.016 0.000 1.184 165 F CB 0.346 39.367 39.000 0.034 0.000 1.019 165 F HN 0.007 nan 8.300 nan 0.000 0.590 166 G N 2.615 111.528 108.800 0.188 0.000 3.450 166 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.668 166 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.668 166 G C -0.616 174.456 174.900 0.287 0.000 0.941 166 G CA -0.813 44.440 45.100 0.255 0.000 0.766 166 G HN 0.234 nan 8.290 nan 0.000 0.451 167 I N 2.596 123.362 120.570 0.327 0.000 2.416 167 I HA 0.160 4.328 4.170 -0.003 0.000 0.288 167 I C 1.723 177.879 176.117 0.065 0.000 1.051 167 I CA -0.743 60.630 61.300 0.122 0.000 1.375 167 I CB 1.319 39.321 38.000 0.003 0.000 1.407 167 I HN 0.298 nan 8.210 nan 0.000 0.516 168 V N 6.194 126.138 119.914 0.051 0.000 2.500 168 V HA 0.056 4.174 4.120 -0.003 0.000 0.243 168 V C 0.639 176.733 176.094 0.001 0.000 1.039 168 V CA 1.131 63.450 62.300 0.032 0.000 1.053 168 V CB -0.490 31.353 31.823 0.033 0.000 0.695 168 V HN 0.937 nan 8.190 nan 0.000 0.463 169 R N -1.394 119.104 120.500 -0.003 0.000 2.739 169 R HA 0.587 4.926 4.340 -0.003 0.000 0.266 169 R C -0.762 175.531 176.300 -0.012 0.000 1.044 169 R CA -0.307 55.782 56.100 -0.017 0.000 0.885 169 R CB 1.140 31.433 30.300 -0.012 0.000 1.260 169 R HN 0.155 nan 8.270 nan 0.000 0.477 170 G N 1.411 110.198 108.800 -0.020 0.000 2.646 170 G HA2 0.613 4.571 3.960 -0.003 0.000 0.291 170 G HA3 0.613 4.571 3.960 -0.003 0.000 0.291 170 G C -1.294 173.596 174.900 -0.017 0.000 1.445 170 G CA -0.933 44.159 45.100 -0.013 0.000 0.814 170 G HN 0.295 nan 8.290 nan 0.000 0.495 171 M N 0.485 120.080 119.600 -0.008 0.000 2.644 171 M HA 0.673 5.151 4.480 -0.003 0.000 0.304 171 M C -0.320 175.979 176.300 -0.001 0.000 1.215 171 M CA -0.729 54.566 55.300 -0.008 0.000 0.871 171 M CB 2.172 34.769 32.600 -0.005 0.000 1.740 171 M HN 0.834 nan 8.290 nan 0.000 0.464 172 M N 0.009 119.608 119.600 -0.002 0.000 2.618 172 M HA 0.816 5.294 4.480 -0.003 0.000 0.281 172 M C -1.328 174.978 176.300 0.012 0.000 1.267 172 M CA -0.351 54.955 55.300 0.009 0.000 0.845 172 M CB 2.607 35.211 32.600 0.007 0.000 1.732 172 M HN 0.445 nan 8.290 nan 0.000 0.461 173 T N 0.635 115.200 114.554 0.019 0.000 2.971 173 T HA 0.525 4.873 4.350 -0.003 0.000 0.304 173 T C -1.371 173.352 174.700 0.039 0.000 1.038 173 T CA -0.590 61.523 62.100 0.022 0.000 1.007 173 T CB 1.858 70.731 68.868 0.009 0.000 1.055 173 T HN 0.823 nan 8.240 nan 0.000 0.451 174 T N 2.609 117.205 114.554 0.071 0.000 2.772 174 T HA 0.507 4.856 4.350 -0.003 0.000 0.288 174 T C -0.389 174.372 174.700 0.102 0.000 0.994 174 T CA -0.451 61.721 62.100 0.120 0.000 0.951 174 T CB 0.282 69.287 68.868 0.228 0.000 0.933 174 T HN 0.346 nan 8.240 nan 0.000 0.447 175 V N 7.746 127.686 119.914 0.044 0.000 2.372 175 V HA 0.301 4.419 4.120 -0.003 0.000 0.261 175 V C 0.343 176.453 176.094 0.028 0.000 1.055 175 V CA -0.636 61.680 62.300 0.028 0.000 0.930 175 V CB 0.057 31.865 31.823 -0.025 0.000 1.031 175 V HN 0.798 nan 8.190 nan 0.000 0.479 176 H N 2.875 121.936 119.070 -0.015 0.000 2.492 176 H HA 0.475 5.029 4.556 -0.003 0.000 0.345 176 H C 0.106 175.406 175.328 -0.047 0.000 1.136 176 H CA -0.322 55.703 56.048 -0.039 0.000 1.202 176 H CB 2.128 31.891 29.762 0.001 0.000 1.524 176 H HN 0.587 nan 8.280 nan 0.000 0.506 177 S N 2.686 118.418 115.700 0.054 0.000 2.589 177 S HA 0.074 4.543 4.470 -0.003 0.000 0.265 177 S C -0.479 174.224 174.600 0.172 0.000 1.342 177 S CA -0.437 57.755 58.200 -0.014 0.000 1.005 177 S CB 0.111 63.195 63.200 -0.194 0.000 0.909 177 S HN 0.482 nan 8.310 nan 0.000 0.555 178 Y N 0.020 120.379 120.300 0.099 0.000 2.314 178 Y HA 0.605 5.154 4.550 -0.003 0.000 0.334 178 Y C 0.647 176.580 175.900 0.056 0.000 1.266 178 Y CA -1.048 57.085 58.100 0.055 0.000 1.391 178 Y CB -0.367 38.106 38.460 0.021 0.000 1.306 178 Y HN 0.595 nan 8.280 nan 0.000 0.558 179 T N -1.962 112.755 114.554 0.271 0.000 2.907 179 T HA 0.298 4.646 4.350 -0.003 0.000 0.290 179 T C 0.352 175.142 174.700 0.150 0.000 1.066 179 T CA -1.024 61.183 62.100 0.178 0.000 1.012 179 T CB 1.347 70.258 68.868 0.071 0.000 1.184 179 T HN 0.620 nan 8.240 nan 0.000 0.522 180 N N 0.313 119.080 118.700 0.112 0.000 2.519 180 N HA -0.081 4.657 4.740 -0.003 0.000 0.186 180 N C 1.108 176.657 175.510 0.064 0.000 1.062 180 N CA 0.752 53.850 53.050 0.079 0.000 0.910 180 N CB -0.409 38.118 38.487 0.066 0.000 0.958 180 N HN 0.784 nan 8.380 nan 0.000 0.445 181 D N -0.163 120.279 120.400 0.070 0.000 2.312 181 D HA -0.024 4.614 4.640 -0.003 0.000 0.211 181 D C 0.481 176.875 176.300 0.158 0.000 0.964 181 D CA 0.678 54.739 54.000 0.102 0.000 0.877 181 D CB 0.407 41.259 40.800 0.087 0.000 0.924 181 D HN 0.318 nan 8.370 nan 0.000 0.515 182 Q N -0.390 119.452 119.800 0.069 0.000 2.162 182 Q HA 0.420 4.759 4.340 -0.003 0.000 0.197 182 Q C -0.187 175.828 176.000 0.025 0.000 1.013 182 Q CA -0.754 55.056 55.803 0.012 0.000 1.040 182 Q CB 0.890 29.599 28.738 -0.048 0.000 1.114 182 Q HN -0.061 nan 8.270 nan 0.000 0.547 183 R N 0.694 121.186 120.500 -0.014 0.000 2.589 183 R HA 0.237 4.576 4.340 -0.003 0.000 0.293 183 R C 0.684 176.938 176.300 -0.076 0.000 0.963 183 R CA -0.487 55.604 56.100 -0.015 0.000 0.905 183 R CB 0.929 31.239 30.300 0.017 0.000 1.144 183 R HN 0.625 nan 8.270 nan 0.000 0.459 184 I N 1.528 122.053 120.570 -0.075 0.000 2.315 184 I HA -0.016 4.153 4.170 -0.003 0.000 0.248 184 I C 0.252 176.321 176.117 -0.079 0.000 1.117 184 I CA 1.476 62.714 61.300 -0.103 0.000 1.404 184 I CB 0.275 38.228 38.000 -0.077 0.000 1.071 184 I HN 0.393 nan 8.210 nan 0.000 0.419 185 L N -0.374 120.819 121.223 -0.050 0.000 2.376 185 L HA 0.313 4.651 4.340 -0.003 0.000 0.258 185 L C -0.913 175.942 176.870 -0.025 0.000 1.013 185 L CA -1.306 53.511 54.840 -0.037 0.000 0.822 185 L CB 1.502 43.544 42.059 -0.028 0.000 1.388 185 L HN -0.221 nan 8.230 nan 0.000 0.413 186 D N 2.211 122.598 120.400 -0.021 0.000 2.662 186 D HA 0.315 4.953 4.640 -0.003 0.000 0.237 186 D C -0.134 176.165 176.300 -0.001 0.000 1.154 186 D CA 0.809 54.802 54.000 -0.012 0.000 0.861 186 D CB 0.628 41.422 40.800 -0.010 0.000 1.146 186 D HN 0.645 nan 8.370 nan 0.000 0.518 187 A N 1.966 124.792 122.820 0.011 0.000 2.588 187 A HA 0.630 4.948 4.320 -0.003 0.000 0.290 187 A C 0.136 177.746 177.584 0.043 0.000 1.136 187 A CA -0.767 51.283 52.037 0.021 0.000 0.681 187 A CB 1.017 20.028 19.000 0.018 0.000 1.282 187 A HN 0.349 nan 8.150 nan 0.000 0.421 191 K N 0.551 120.962 120.400 0.017 0.000 2.147 191 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 191 K C 0.209 176.913 176.600 0.173 0.000 1.049 191 K CA 1.102 57.434 56.287 0.076 0.000 0.936 191 K CB 0.183 32.690 32.500 0.012 0.000 0.722 191 K HN 0.241 nan 8.250 nan 0.000 0.446 192 D N 0.539 121.166 120.400 0.380 0.000 2.392 192 D HA 0.107 4.745 4.640 -0.003 0.000 0.228 192 D C 0.746 177.068 176.300 0.036 0.000 1.074 192 D CA -0.195 53.885 54.000 0.133 0.000 0.838 192 D CB 1.079 41.893 40.800 0.024 0.000 1.067 192 D HN -0.080 nan 8.370 nan 0.000 0.511 193 L N 3.405 124.642 121.223 0.022 0.000 2.450 193 L HA -0.076 4.263 4.340 -0.003 0.000 0.224 193 L C 2.321 179.169 176.870 -0.036 0.000 1.149 193 L CA 0.523 55.365 54.840 0.004 0.000 0.816 193 L CB -0.088 41.976 42.059 0.008 0.000 0.932 193 L HN 0.251 nan 8.230 nan 0.000 0.449 194 R N 0.251 120.711 120.500 -0.067 0.000 2.066 194 R HA 0.014 4.353 4.340 -0.003 0.000 0.224 194 R C 2.108 178.327 176.300 -0.136 0.000 1.122 194 R CA 0.755 56.807 56.100 -0.079 0.000 0.974 194 R CB -0.331 29.927 30.300 -0.070 0.000 0.871 194 R HN 0.349 nan 8.270 nan 0.000 0.435 195 R N 0.828 121.173 120.500 -0.258 0.000 2.328 195 R HA 0.076 4.414 4.340 -0.003 0.000 0.207 195 R C 1.827 177.911 176.300 -0.360 0.000 1.056 195 R CA 0.705 56.548 56.100 -0.428 0.000 1.016 195 R CB -0.093 29.689 30.300 -0.864 0.000 0.872 195 R HN 0.146 nan 8.270 nan 0.000 0.471 196 A N 1.173 123.888 122.820 -0.175 0.000 2.167 196 A HA -0.012 4.307 4.320 -0.003 0.000 0.214 196 A C 0.593 178.160 177.584 -0.027 0.000 1.151 196 A CA 0.459 52.487 52.037 -0.014 0.000 0.735 196 A CB 0.087 19.111 19.000 0.040 0.000 0.802 196 A HN 0.014 nan 8.150 nan 0.000 0.467 197 R N -0.134 120.332 120.500 -0.057 0.000 2.457 197 R HA 0.502 4.840 4.340 -0.003 0.000 0.284 197 R C 0.166 176.432 176.300 -0.057 0.000 1.024 197 R CA 0.049 56.121 56.100 -0.046 0.000 1.025 197 R CB 0.073 30.348 30.300 -0.041 0.000 1.063 197 R HN 0.180 nan 8.270 nan 0.000 0.493 198 A N 2.122 124.911 122.820 -0.051 0.000 2.540 198 A HA 0.118 4.437 4.320 -0.003 0.000 0.268 198 A C 1.535 179.067 177.584 -0.087 0.000 1.061 198 A CA 0.766 52.761 52.037 -0.070 0.000 0.821 198 A CB -0.356 18.611 19.000 -0.054 0.000 0.970 198 A HN 0.866 nan 8.150 nan 0.000 0.524 199 A N 3.315 126.052 122.820 -0.139 0.000 1.917 199 A HA 0.041 4.360 4.320 -0.003 0.000 0.219 199 A C 2.160 179.663 177.584 -0.134 0.000 1.182 199 A CA 2.167 54.103 52.037 -0.169 0.000 0.633 199 A CB -0.504 18.295 19.000 -0.335 0.000 0.819 199 A HN 1.823 nan 8.150 nan 0.000 0.448 200 A N -1.627 121.084 122.820 -0.181 0.000 2.278 200 A HA 0.221 4.539 4.320 -0.003 0.000 0.212 200 A C 1.489 179.073 177.584 -0.001 0.000 1.213 200 A CA 0.650 52.652 52.037 -0.057 0.000 0.840 200 A CB -0.047 18.897 19.000 -0.092 0.000 0.866 200 A HN 0.376 nan 8.150 nan 0.000 0.489 201 E N -0.510 119.681 120.200 -0.016 0.000 2.490 201 E HA 0.213 4.561 4.350 -0.003 0.000 0.209 201 E C -0.337 176.266 176.600 0.005 0.000 0.971 201 E CA 0.342 56.740 56.400 -0.004 0.000 0.988 201 E CB 0.687 30.377 29.700 -0.016 0.000 1.029 201 E HN 0.390 nan 8.360 nan 0.000 0.496 202 S N -0.264 115.441 115.700 0.009 0.000 2.638 202 S HA 0.522 4.991 4.470 -0.003 0.000 0.274 202 S C -0.375 174.239 174.600 0.023 0.000 1.157 202 S CA -0.668 57.539 58.200 0.011 0.000 0.826 202 S CB 1.734 64.933 63.200 -0.002 0.000 1.139 202 S HN -0.011 nan 8.310 nan 0.000 0.474 203 I N 1.857 122.438 120.570 0.018 0.000 2.312 203 I HA 0.364 4.532 4.170 -0.003 0.000 0.291 203 I C -1.006 175.117 176.117 0.010 0.000 1.031 203 I CA -0.088 61.225 61.300 0.021 0.000 1.293 203 I CB 0.471 38.480 38.000 0.017 0.000 1.403 203 I HN 0.396 nan 8.210 nan 0.000 0.484 204 I N 9.185 129.762 120.570 0.011 0.000 2.405 204 I HA 0.302 4.470 4.170 -0.003 0.000 0.280 204 I C -2.321 173.790 176.117 -0.009 0.000 1.027 204 I CA -1.888 59.408 61.300 -0.007 0.000 1.161 204 I CB 1.201 39.188 38.000 -0.021 0.000 1.300 204 I HN 0.246 nan 8.210 nan 0.000 0.463 205 P HA 0.159 nan 4.420 nan 0.000 0.271 205 P C -0.385 176.902 177.300 -0.021 0.000 1.216 205 P CA 0.032 63.127 63.100 -0.010 0.000 0.771 205 P CB 0.962 32.657 31.700 -0.008 0.000 0.864 206 T N 0.501 115.043 114.554 -0.020 0.000 2.840 206 T HA 0.487 4.835 4.350 -0.003 0.000 0.317 206 T C -0.751 173.937 174.700 -0.020 0.000 1.401 206 T CA -0.521 61.560 62.100 -0.031 0.000 1.028 206 T CB 0.663 69.498 68.868 -0.055 0.000 1.317 206 T HN 0.399 nan 8.240 nan 0.000 0.495 207 T N 0.537 115.079 114.554 -0.019 0.000 2.868 207 T HA 0.627 4.976 4.350 -0.003 0.000 0.292 207 T C 0.132 174.824 174.700 -0.013 0.000 1.028 207 T CA -0.482 61.611 62.100 -0.012 0.000 1.059 207 T CB 1.313 70.176 68.868 -0.008 0.000 0.991 207 T HN 0.703 nan 8.240 nan 0.000 0.531 208 T N -0.663 113.887 114.554 -0.007 0.000 2.933 208 T HA 0.604 4.952 4.350 -0.003 0.000 0.305 208 T C 0.948 175.646 174.700 -0.004 0.000 1.092 208 T CA -0.154 61.943 62.100 -0.005 0.000 1.008 208 T CB 1.256 70.130 68.868 0.010 0.000 1.102 208 T HN 0.869 nan 8.240 nan 0.000 0.469 209 G N 1.241 110.038 108.800 -0.005 0.000 3.020 209 G HA2 0.381 4.339 3.960 -0.003 0.000 0.217 209 G HA3 0.381 4.339 3.960 -0.003 0.000 0.217 209 G C 1.565 176.459 174.900 -0.010 0.000 1.144 209 G CA 0.637 45.733 45.100 -0.007 0.000 0.760 209 G HN 0.964 nan 8.290 nan 0.000 0.548 210 A N 1.300 124.116 122.820 -0.007 0.000 1.986 210 A HA 0.151 4.469 4.320 -0.003 0.000 0.220 210 A C 2.706 180.269 177.584 -0.034 0.000 1.171 210 A CA 2.269 54.298 52.037 -0.014 0.000 0.640 210 A CB -0.534 18.464 19.000 -0.003 0.000 0.811 210 A HN 0.661 nan 8.150 nan 0.000 0.451 211 A N 0.872 123.673 122.820 -0.032 0.000 1.855 211 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 211 A C 2.098 179.652 177.584 -0.051 0.000 1.191 211 A CA 1.808 53.816 52.037 -0.048 0.000 0.613 211 A CB -0.411 18.568 19.000 -0.036 0.000 0.829 211 A HN 0.624 nan 8.150 nan 0.000 0.442 212 K N -0.290 120.088 120.400 -0.037 0.000 2.366 212 K HA 0.218 4.536 4.320 -0.003 0.000 0.198 212 K C 1.550 178.129 176.600 -0.035 0.000 1.044 212 K CA 1.062 57.327 56.287 -0.036 0.000 0.973 212 K CB -0.356 32.129 32.500 -0.026 0.000 0.767 212 K HN 0.280 nan 8.250 nan 0.000 0.475 213 A N 1.556 124.357 122.820 -0.031 0.000 2.235 213 A HA 0.088 4.407 4.320 -0.003 0.000 0.208 213 A C 2.006 179.567 177.584 -0.037 0.000 1.172 213 A CA 0.218 52.239 52.037 -0.026 0.000 0.786 213 A CB -0.368 18.623 19.000 -0.015 0.000 0.804 213 A HN 0.113 nan 8.150 nan 0.000 0.479 214 V N -0.606 119.275 119.914 -0.055 0.000 2.591 214 V HA -0.157 3.962 4.120 -0.003 0.000 0.249 214 V C 2.880 178.936 176.094 -0.064 0.000 1.053 214 V CA 1.577 63.834 62.300 -0.072 0.000 1.068 214 V CB -0.574 31.187 31.823 -0.104 0.000 0.689 214 V HN 0.596 nan 8.190 nan 0.000 0.462 215 A N -0.281 122.505 122.820 -0.057 0.000 2.125 215 A HA -0.113 4.206 4.320 -0.003 0.000 0.219 215 A C 2.102 179.665 177.584 -0.035 0.000 1.156 215 A CA 1.319 53.327 52.037 -0.049 0.000 0.671 215 A CB -0.442 18.532 19.000 -0.044 0.000 0.794 215 A HN 0.547 nan 8.150 nan 0.000 0.459 216 L N -0.507 120.697 121.223 -0.032 0.000 2.156 216 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 216 L C 2.410 179.264 176.870 -0.027 0.000 1.095 216 L CA 1.363 56.187 54.840 -0.026 0.000 0.770 216 L CB -0.365 41.681 42.059 -0.022 0.000 0.914 216 L HN 0.453 nan 8.230 nan 0.000 0.439 217 V N -4.102 115.792 119.914 -0.032 0.000 3.263 217 V HA 0.156 4.275 4.120 -0.003 0.000 0.248 217 V C 0.976 177.053 176.094 -0.027 0.000 1.145 217 V CA 0.112 62.393 62.300 -0.032 0.000 1.107 217 V CB 0.185 31.984 31.823 -0.040 0.000 0.797 217 V HN 0.192 nan 8.190 nan 0.000 0.467 218 L N 1.169 122.371 121.223 -0.034 0.000 2.470 218 L HA 0.444 4.782 4.340 -0.003 0.000 0.253 218 L C -2.001 174.849 176.870 -0.033 0.000 1.163 218 L CA -1.408 53.417 54.840 -0.026 0.000 0.932 218 L CB 1.818 43.851 42.059 -0.044 0.000 1.213 218 L HN 0.042 nan 8.230 nan 0.000 0.485 219 P HA -0.205 nan 4.420 nan 0.000 0.216 219 P C 0.946 178.234 177.300 -0.020 0.000 1.150 219 P CA 1.276 64.367 63.100 -0.016 0.000 0.843 219 P CB 0.341 32.039 31.700 -0.002 0.000 0.787 220 E N -0.551 119.649 120.200 -0.001 0.000 2.219 220 E HA -0.159 4.189 4.350 -0.003 0.000 0.198 220 E C 1.384 177.933 176.600 -0.084 0.000 0.998 220 E CA 0.890 57.297 56.400 0.012 0.000 0.818 220 E CB -1.023 28.763 29.700 0.143 0.000 0.741 220 E HN 0.312 nan 8.360 nan 0.000 0.477 221 L N 0.520 121.661 121.223 -0.137 0.000 2.629 221 L HA 0.115 4.453 4.340 -0.003 0.000 0.230 221 L C 0.752 177.559 176.870 -0.105 0.000 1.151 221 L CA -0.289 54.444 54.840 -0.179 0.000 0.924 221 L CB -0.030 41.897 42.059 -0.220 0.000 1.137 221 L HN -0.023 nan 8.230 nan 0.000 0.457 222 K N 0.821 121.180 120.400 -0.068 0.000 2.451 222 K HA 0.172 4.491 4.320 -0.003 0.000 0.280 222 K C 1.189 177.763 176.600 -0.044 0.000 1.020 222 K CA 0.897 57.155 56.287 -0.048 0.000 1.008 222 K CB 0.429 32.911 32.500 -0.031 0.000 0.917 222 K HN 0.217 nan 8.250 nan 0.000 0.478 223 G N 3.546 112.322 108.800 -0.039 0.000 2.162 223 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 223 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 223 G C 0.616 175.493 174.900 -0.037 0.000 0.976 223 G CA 0.762 45.843 45.100 -0.032 0.000 0.655 223 G HN 0.749 nan 8.290 nan 0.000 0.533 224 K N -0.978 119.390 120.400 -0.054 0.000 2.348 224 K HA 0.419 4.738 4.320 -0.003 0.000 0.194 224 K C 0.957 177.524 176.600 -0.056 0.000 1.052 224 K CA 0.354 56.606 56.287 -0.059 0.000 1.004 224 K CB 0.414 32.861 32.500 -0.089 0.000 0.873 224 K HN 0.405 nan 8.250 nan 0.000 0.523 225 L N 0.415 121.602 121.223 -0.060 0.000 2.323 225 L HA 0.430 4.769 4.340 -0.003 0.000 0.265 225 L C -0.394 176.451 176.870 -0.042 0.000 1.012 225 L CA -1.065 53.743 54.840 -0.055 0.000 0.820 225 L CB 1.577 43.591 42.059 -0.075 0.000 1.334 225 L HN -0.048 nan 8.230 nan 0.000 0.427 226 N N -0.663 118.017 118.700 -0.033 0.000 3.106 226 N HA 0.812 5.551 4.740 -0.003 0.000 0.253 226 N C -1.220 174.279 175.510 -0.019 0.000 1.506 226 N CA 0.165 53.200 53.050 -0.025 0.000 0.876 226 N CB 2.648 41.124 38.487 -0.019 0.000 1.452 226 N HN 0.832 nan 8.380 nan 0.000 0.542 227 G N -0.385 108.408 108.800 -0.013 0.000 2.313 227 G HA2 0.480 4.439 3.960 -0.003 0.000 0.296 227 G HA3 0.480 4.439 3.960 -0.003 0.000 0.296 227 G C -1.497 173.403 174.900 -0.001 0.000 1.356 227 G CA -0.232 44.864 45.100 -0.006 0.000 0.833 227 G HN 0.696 nan 8.290 nan 0.000 0.552 228 M N -0.992 118.612 119.600 0.006 0.000 2.744 228 M HA 0.947 5.425 4.480 -0.003 0.000 0.283 228 M C -0.607 175.706 176.300 0.022 0.000 1.275 228 M CA -1.042 54.263 55.300 0.008 0.000 0.796 228 M CB 1.955 34.558 32.600 0.004 0.000 1.739 228 M HN 1.745 nan 8.290 nan 0.000 0.454 229 A N 1.191 124.023 122.820 0.020 0.000 2.423 229 A HA 0.929 5.247 4.320 -0.003 0.000 0.304 229 A C -1.303 176.298 177.584 0.029 0.000 1.104 229 A CA -0.890 51.170 52.037 0.038 0.000 0.757 229 A CB 2.147 21.161 19.000 0.024 0.000 1.313 229 A HN 0.947 nan 8.150 nan 0.000 0.423 230 M N 2.376 122.006 119.600 0.050 0.000 2.090 230 M HA 0.314 4.792 4.480 -0.003 0.000 0.277 230 M C -0.773 175.566 176.300 0.065 0.000 0.935 230 M CA -0.476 54.848 55.300 0.039 0.000 0.966 230 M CB 1.632 34.250 32.600 0.029 0.000 1.635 230 M HN 0.644 nan 8.290 nan 0.000 0.446 231 R N 2.460 122.992 120.500 0.052 0.000 2.298 231 R HA 0.590 4.929 4.340 -0.003 0.000 0.310 231 R C -0.479 175.874 176.300 0.089 0.000 1.068 231 R CA -0.259 55.892 56.100 0.084 0.000 0.957 231 R CB 0.838 31.171 30.300 0.055 0.000 1.003 231 R HN 0.584 nan 8.270 nan 0.000 0.454 232 V N 0.302 120.282 119.914 0.111 0.000 3.074 232 V HA 0.542 4.660 4.120 -0.003 0.000 0.314 232 V C -2.472 173.722 176.094 0.166 0.000 1.117 232 V CA -2.895 59.466 62.300 0.102 0.000 1.014 232 V CB 2.253 34.113 31.823 0.061 0.000 1.057 232 V HN 0.450 nan 8.190 nan 0.000 0.438 233 P HA 0.215 nan 4.420 nan 0.000 0.238 233 P C -0.358 177.029 177.300 0.145 0.000 1.729 233 P CA 0.610 63.867 63.100 0.262 0.000 1.055 233 P CB -0.774 31.023 31.700 0.162 0.000 1.980 234 T N -2.047 112.465 114.554 -0.070 0.000 2.952 234 T HA 0.396 4.745 4.350 -0.003 0.000 0.305 234 T C -2.420 171.800 174.700 -0.801 0.000 1.064 234 T CA -2.279 59.667 62.100 -0.258 0.000 1.008 234 T CB 2.477 71.262 68.868 -0.138 0.000 1.078 234 T HN -0.151 nan 8.240 nan 0.000 0.459 235 P HA 0.084 nan 4.420 nan 0.000 0.229 235 P C 0.043 177.094 177.300 -0.415 0.000 1.160 235 P CA 0.651 63.322 63.100 -0.716 0.000 0.777 235 P CB 0.118 31.657 31.700 -0.269 0.000 0.814 236 N N -1.721 116.799 118.700 -0.299 0.000 3.043 236 N HA 0.328 5.066 4.740 -0.003 0.000 0.243 236 N C -1.935 173.474 175.510 -0.167 0.000 1.347 236 N CA -0.308 52.628 53.050 -0.189 0.000 0.896 236 N CB 1.117 39.521 38.487 -0.138 0.000 1.501 236 N HN -0.269 nan 8.380 nan 0.000 0.504 237 V N 0.036 119.842 119.914 -0.179 0.000 3.337 237 V HA -0.013 4.105 4.120 -0.003 0.000 0.480 237 V C -0.835 175.076 176.094 -0.305 0.000 0.682 237 V CA 0.061 62.251 62.300 -0.184 0.000 2.024 237 V CB -1.242 30.555 31.823 -0.043 0.000 2.475 237 V HN 0.843 nan 8.190 nan 0.000 0.501 238 S N 1.734 117.109 115.700 -0.541 0.000 2.651 238 S HA 0.908 5.376 4.470 -0.003 0.000 0.279 238 S C -0.730 173.625 174.600 -0.409 0.000 1.148 238 S CA -0.237 57.575 58.200 -0.646 0.000 0.837 238 S CB 2.517 64.954 63.200 -1.271 0.000 1.138 238 S HN 1.767 nan 8.310 nan 0.000 0.478 239 V N 1.505 121.309 119.914 -0.184 0.000 2.760 239 V HA 0.708 4.826 4.120 -0.003 0.000 0.309 239 V C -1.315 174.799 176.094 0.032 0.000 1.077 239 V CA -0.453 61.759 62.300 -0.147 0.000 0.910 239 V CB 1.846 33.260 31.823 -0.682 0.000 1.008 239 V HN 0.696 nan 8.190 nan 0.000 0.424 240 V N 5.110 125.067 119.914 0.071 0.000 2.472 240 V HA 0.510 4.628 4.120 -0.003 0.000 0.290 240 V C -0.595 175.492 176.094 -0.012 0.000 1.037 240 V CA -0.279 62.069 62.300 0.079 0.000 0.908 240 V CB 1.814 33.720 31.823 0.139 0.000 0.985 240 V HN 0.985 nan 8.190 nan 0.000 0.454 241 D N 4.435 124.838 120.400 0.005 0.000 2.454 241 D HA 0.355 4.993 4.640 -0.003 0.000 0.247 241 D C -1.043 175.280 176.300 0.038 0.000 1.129 241 D CA -0.360 53.628 54.000 -0.021 0.000 0.877 241 D CB 1.399 42.168 40.800 -0.053 0.000 1.082 241 D HN 0.332 nan 8.370 nan 0.000 0.537 242 L N 4.599 125.879 121.223 0.094 0.000 2.272 242 L HA 0.544 4.882 4.340 -0.003 0.000 0.289 242 L C -1.371 175.543 176.870 0.074 0.000 1.032 242 L CA -0.593 54.317 54.840 0.116 0.000 0.810 242 L CB 1.571 43.781 42.059 0.252 0.000 1.205 242 L HN 0.200 nan 8.230 nan 0.000 0.422 243 V N 5.731 125.669 119.914 0.039 0.000 2.334 243 V HA 0.827 4.946 4.120 -0.003 0.000 0.281 243 V C 0.204 176.311 176.094 0.023 0.000 1.016 243 V CA -0.185 62.129 62.300 0.023 0.000 0.832 243 V CB 0.913 32.739 31.823 0.007 0.000 0.999 243 V HN 0.950 nan 8.190 nan 0.000 0.439 244 A N 3.936 126.774 122.820 0.030 0.000 2.380 244 A HA 0.858 5.177 4.320 -0.003 0.000 0.315 244 A C -0.573 177.023 177.584 0.020 0.000 1.101 244 A CA -0.717 51.336 52.037 0.028 0.000 0.771 244 A CB 1.633 20.662 19.000 0.048 0.000 1.287 244 A HN 0.776 nan 8.150 nan 0.000 0.436 245 E N 1.384 121.596 120.200 0.019 0.000 2.081 245 E HA 0.500 4.849 4.350 -0.003 0.000 0.281 245 E C -1.047 175.574 176.600 0.035 0.000 0.986 245 E CA -0.263 56.148 56.400 0.018 0.000 0.796 245 E CB 0.401 30.109 29.700 0.013 0.000 1.085 245 E HN 0.431 nan 8.360 nan 0.000 0.398 246 L N 3.812 125.057 121.223 0.035 0.000 2.454 246 L HA 0.305 4.644 4.340 -0.003 0.000 0.256 246 L C 1.226 178.138 176.870 0.069 0.000 1.136 246 L CA 0.313 55.194 54.840 0.069 0.000 0.804 246 L CB 1.042 43.131 42.059 0.049 0.000 1.181 246 L HN 0.736 nan 8.230 nan 0.000 0.469 247 E N -0.385 119.878 120.200 0.104 0.000 2.318 247 E HA 0.059 4.407 4.350 -0.003 0.000 0.193 247 E C -0.236 176.410 176.600 0.077 0.000 0.998 247 E CA 0.576 57.026 56.400 0.084 0.000 0.859 247 E CB 0.446 30.201 29.700 0.092 0.000 0.812 247 E HN 0.404 nan 8.360 nan 0.000 0.492 248 K N 0.242 120.702 120.400 0.100 0.000 2.306 248 K HA 0.340 4.659 4.320 -0.003 0.000 0.236 248 K C -0.698 175.919 176.600 0.029 0.000 1.013 248 K CA -0.662 55.676 56.287 0.085 0.000 0.857 248 K CB 1.714 34.310 32.500 0.161 0.000 1.214 248 K HN -0.120 nan 8.250 nan 0.000 0.449 249 E N 1.356 121.566 120.200 0.016 0.000 2.227 249 E HA 0.275 4.623 4.350 -0.003 0.000 0.282 249 E C -0.579 175.989 176.600 -0.054 0.000 1.015 249 E CA -0.650 55.737 56.400 -0.021 0.000 0.823 249 E CB 1.390 31.086 29.700 -0.007 0.000 1.081 249 E HN 0.328 nan 8.360 nan 0.000 0.396 250 V N -0.551 119.291 119.914 -0.120 0.000 3.156 250 V HA 0.732 4.850 4.120 -0.003 0.000 0.310 250 V C -0.170 175.844 176.094 -0.132 0.000 1.234 250 V CA -0.942 61.246 62.300 -0.186 0.000 1.065 250 V CB 1.723 33.255 31.823 -0.485 0.000 1.088 250 V HN 0.780 nan 8.190 nan 0.000 0.451 251 T N -2.848 111.633 114.554 -0.121 0.000 2.907 251 T HA 0.614 4.962 4.350 -0.003 0.000 0.290 251 T C 0.681 175.335 174.700 -0.077 0.000 1.066 251 T CA -0.050 62.006 62.100 -0.073 0.000 1.012 251 T CB 1.543 70.391 68.868 -0.034 0.000 1.184 251 T HN 0.638 nan 8.240 nan 0.000 0.522 252 V N 1.104 120.991 119.914 -0.045 0.000 2.407 252 V HA -0.110 4.009 4.120 -0.003 0.000 0.248 252 V C 2.624 178.719 176.094 0.002 0.000 1.055 252 V CA 2.092 64.377 62.300 -0.025 0.000 1.049 252 V CB -1.066 30.751 31.823 -0.009 0.000 0.662 252 V HN 0.914 nan 8.190 nan 0.000 0.455 253 E N 0.135 120.339 120.200 0.006 0.000 2.085 253 E HA -0.210 4.139 4.350 -0.003 0.000 0.194 253 E C 2.184 178.800 176.600 0.028 0.000 0.994 253 E CA 1.487 57.901 56.400 0.024 0.000 0.801 253 E CB -0.224 29.487 29.700 0.018 0.000 0.743 253 E HN 0.674 nan 8.360 nan 0.000 0.453 254 E N 0.106 120.314 120.200 0.013 0.000 2.028 254 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 254 E C 2.207 178.864 176.600 0.095 0.000 0.988 254 E CA 1.277 57.706 56.400 0.049 0.000 0.799 254 E CB -0.127 29.581 29.700 0.014 0.000 0.755 254 E HN 0.053 nan 8.360 nan 0.000 0.447 255 V N 1.961 121.855 119.914 -0.033 0.000 2.282 255 V HA -0.330 3.789 4.120 -0.003 0.000 0.249 255 V C 1.853 178.023 176.094 0.128 0.000 1.057 255 V CA 2.135 64.437 62.300 0.003 0.000 1.032 255 V CB -0.675 31.086 31.823 -0.103 0.000 0.645 255 V HN 0.299 nan 8.190 nan 0.000 0.447 256 N N -0.213 118.547 118.700 0.100 0.000 2.142 256 N HA -0.105 4.633 4.740 -0.003 0.000 0.186 256 N C 1.936 177.454 175.510 0.013 0.000 1.023 256 N CA 1.079 54.223 53.050 0.156 0.000 0.852 256 N CB -0.268 38.350 38.487 0.219 0.000 0.998 256 N HN 0.482 nan 8.380 nan 0.000 0.424 257 A N 1.224 124.048 122.820 0.007 0.000 1.933 257 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 257 A C 2.296 179.856 177.584 -0.039 0.000 1.175 257 A CA 1.694 53.699 52.037 -0.054 0.000 0.628 257 A CB -0.746 18.254 19.000 0.000 0.000 0.814 257 A HN 0.360 nan 8.150 nan 0.000 0.444 258 A N -0.169 122.695 122.820 0.073 0.000 1.858 258 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 258 A C 2.149 179.757 177.584 0.040 0.000 1.190 258 A CA 1.530 53.619 52.037 0.087 0.000 0.617 258 A CB -0.669 18.479 19.000 0.247 0.000 0.827 258 A HN 0.463 nan 8.150 nan 0.000 0.443 259 L N -0.604 120.665 121.223 0.076 0.000 2.131 259 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 259 L C 2.600 179.446 176.870 -0.040 0.000 1.092 259 L CA 1.821 56.712 54.840 0.085 0.000 0.759 259 L CB -0.344 41.825 42.059 0.183 0.000 0.903 259 L HN 0.450 nan 8.230 nan 0.000 0.435 260 K N 0.335 120.539 120.400 -0.327 0.000 2.103 260 K HA -0.136 4.182 4.320 -0.003 0.000 0.204 260 K C 2.154 178.612 176.600 -0.238 0.000 1.052 260 K CA 1.114 57.040 56.287 -0.602 0.000 0.945 260 K CB -0.009 31.880 32.500 -1.019 0.000 0.722 260 K HN 0.262 nan 8.250 nan 0.000 0.443 261 A N 1.158 123.888 122.820 -0.150 0.000 1.873 261 A HA -0.065 4.253 4.320 -0.003 0.000 0.215 261 A C 2.325 179.882 177.584 -0.044 0.000 1.186 261 A CA 1.718 53.707 52.037 -0.081 0.000 0.616 261 A CB -0.758 18.207 19.000 -0.059 0.000 0.823 261 A HN 0.446 nan 8.150 nan 0.000 0.442 262 A N -0.036 122.769 122.820 -0.024 0.000 1.902 262 A HA 0.135 4.453 4.320 -0.003 0.000 0.217 262 A C 2.510 180.104 177.584 0.017 0.000 1.181 262 A CA 2.176 54.215 52.037 0.003 0.000 0.623 262 A CB -1.066 17.952 19.000 0.029 0.000 0.818 262 A HN 1.091 nan 8.150 nan 0.000 0.443 263 A N -0.320 122.517 122.820 0.027 0.000 1.940 263 A HA -0.174 4.145 4.320 -0.003 0.000 0.219 263 A C 1.843 179.448 177.584 0.035 0.000 1.176 263 A CA 1.802 53.871 52.037 0.053 0.000 0.631 263 A CB -0.424 18.637 19.000 0.101 0.000 0.814 263 A HN 0.629 nan 8.150 nan 0.000 0.446 264 E N -1.025 119.181 120.200 0.009 0.000 2.474 264 E HA 0.198 4.546 4.350 -0.003 0.000 0.194 264 E C 1.454 178.055 176.600 0.002 0.000 1.041 264 E CA 0.222 56.625 56.400 0.006 0.000 0.874 264 E CB 0.242 29.938 29.700 -0.007 0.000 0.914 264 E HN 0.580 nan 8.360 nan 0.000 0.498 265 G N 1.495 110.294 108.800 -0.001 0.000 3.198 265 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.203 265 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.203 265 G C 0.998 175.899 174.900 0.002 0.000 1.950 265 G CA 0.249 45.347 45.100 -0.003 0.000 0.798 265 G HN 0.221 nan 8.290 nan 0.000 0.720 266 E N 0.148 120.347 120.200 -0.000 0.000 2.058 266 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 266 E C 1.881 178.484 176.600 0.006 0.000 0.997 266 E CA 1.093 57.494 56.400 0.001 0.000 0.801 266 E CB -0.393 29.304 29.700 -0.004 0.000 0.746 266 E HN 0.292 nan 8.360 nan 0.000 0.450 267 L N 1.114 122.344 121.223 0.013 0.000 2.688 267 L HA 0.166 4.504 4.340 -0.003 0.000 0.234 267 L C 0.725 177.611 176.870 0.027 0.000 1.192 267 L CA -0.360 54.493 54.840 0.021 0.000 0.984 267 L CB -0.150 41.930 42.059 0.035 0.000 1.232 267 L HN 0.061 nan 8.230 nan 0.000 0.465 268 K N 0.574 120.987 120.400 0.022 0.000 2.484 268 K HA 0.156 4.474 4.320 -0.003 0.000 0.280 268 K C 1.270 177.884 176.600 0.022 0.000 1.013 268 K CA 1.049 57.351 56.287 0.025 0.000 1.029 268 K CB 0.366 32.877 32.500 0.018 0.000 0.902 268 K HN 0.257 nan 8.250 nan 0.000 0.481 269 G N 3.366 112.183 108.800 0.027 0.000 2.225 269 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.254 269 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.254 269 G C 0.650 175.563 174.900 0.023 0.000 0.988 269 G CA 0.487 45.600 45.100 0.020 0.000 0.625 269 G HN 0.635 nan 8.290 nan 0.000 0.527 270 I N -1.198 119.390 120.570 0.030 0.000 4.033 270 I HA 0.426 4.595 4.170 -0.003 0.000 0.296 270 I C 0.553 176.706 176.117 0.059 0.000 1.210 270 I CA -0.063 61.257 61.300 0.034 0.000 1.341 270 I CB 0.412 38.421 38.000 0.016 0.000 1.369 270 I HN 0.133 nan 8.210 nan 0.000 0.453 271 L N 1.319 122.583 121.223 0.068 0.000 2.329 271 L HA 0.834 5.173 4.340 -0.003 0.000 0.279 271 L C -0.426 176.505 176.870 0.101 0.000 1.014 271 L CA -0.380 54.517 54.840 0.096 0.000 0.814 271 L CB 1.388 43.510 42.059 0.105 0.000 1.257 271 L HN 0.104 nan 8.230 nan 0.000 0.424 272 A N 3.650 126.543 122.820 0.122 0.000 2.485 272 A HA 0.738 5.056 4.320 -0.003 0.000 0.292 272 A C -2.106 175.599 177.584 0.201 0.000 1.147 272 A CA -0.466 51.659 52.037 0.146 0.000 0.750 272 A CB 1.256 20.335 19.000 0.132 0.000 1.331 272 A HN 0.683 nan 8.150 nan 0.000 0.419 273 Y N 0.281 120.617 120.300 0.060 0.000 2.442 273 Y HA 0.644 5.193 4.550 -0.003 0.000 0.344 273 Y C -0.319 175.627 175.900 0.075 0.000 0.976 273 Y CA -0.265 57.867 58.100 0.054 0.000 1.040 273 Y CB 2.098 40.580 38.460 0.038 0.000 1.228 273 Y HN 0.815 nan 8.280 nan 0.000 0.451 274 S N 4.105 119.551 115.700 -0.422 0.000 2.571 274 S HA 0.393 4.861 4.470 -0.003 0.000 0.284 274 S C -0.553 173.844 174.600 -0.338 0.000 1.128 274 S CA -0.581 57.488 58.200 -0.218 0.000 0.970 274 S CB 1.216 64.436 63.200 0.033 0.000 1.039 274 S HN 0.877 nan 8.310 nan 0.000 0.485 275 E N 2.117 122.214 120.200 -0.172 0.000 2.498 275 E HA 0.153 4.502 4.350 -0.003 0.000 0.203 275 E C -0.307 176.273 176.600 -0.033 0.000 1.013 275 E CA -0.017 56.321 56.400 -0.103 0.000 0.927 275 E CB 0.651 30.345 29.700 -0.009 0.000 1.012 275 E HN 0.654 nan 8.360 nan 0.000 0.482 276 E N 2.662 122.849 120.200 -0.022 0.000 2.313 276 E HA 0.142 4.490 4.350 -0.003 0.000 0.272 276 E C -2.254 174.353 176.600 0.013 0.000 1.038 276 E CA -2.012 54.381 56.400 -0.013 0.000 0.863 276 E CB 0.893 30.571 29.700 -0.036 0.000 1.060 276 E HN -0.065 nan 8.360 nan 0.000 0.402 277 P HA 0.161 nan 4.420 nan 0.000 0.232 277 P C -0.704 176.614 177.300 0.029 0.000 1.814 277 P CA 0.123 63.248 63.100 0.042 0.000 1.085 277 P CB 0.028 31.744 31.700 0.027 0.000 1.901 278 L N 2.353 123.600 121.223 0.040 0.000 2.448 278 L HA 0.612 4.950 4.340 -0.003 0.000 0.258 278 L C 1.020 177.876 176.870 -0.025 0.000 1.104 278 L CA -1.130 53.672 54.840 -0.062 0.000 0.800 278 L CB 1.339 43.265 42.059 -0.222 0.000 1.241 278 L HN 0.088 nan 8.230 nan 0.000 0.472 279 V N -3.079 116.727 119.914 -0.180 0.000 3.126 279 V HA 0.383 4.502 4.120 -0.003 0.000 0.314 279 V C 0.864 176.707 176.094 -0.419 0.000 1.138 279 V CA -0.043 62.172 62.300 -0.140 0.000 1.034 279 V CB 1.429 33.237 31.823 -0.025 0.000 1.075 279 V HN 0.899 nan 8.190 nan 0.000 0.442 280 S N 0.572 116.122 115.700 -0.251 0.000 2.380 280 S HA -0.223 4.246 4.470 -0.003 0.000 0.229 280 S C 1.739 176.237 174.600 -0.169 0.000 1.043 280 S CA 1.691 59.767 58.200 -0.208 0.000 1.038 280 S CB -0.697 62.585 63.200 0.137 0.000 0.872 280 S HN 0.804 nan 8.310 nan 0.000 0.456 281 R N 1.567 121.982 120.500 -0.141 0.000 2.193 281 R HA 0.009 4.348 4.340 -0.003 0.000 0.229 281 R C 1.404 177.590 176.300 -0.191 0.000 1.110 281 R CA 1.223 57.242 56.100 -0.135 0.000 0.988 281 R CB -0.971 29.264 30.300 -0.108 0.000 0.871 281 R HN 0.593 nan 8.270 nan 0.000 0.458 282 D N -0.624 119.599 120.400 -0.296 0.000 2.269 282 D HA -0.120 4.519 4.640 -0.003 0.000 0.208 282 D C 0.787 176.741 176.300 -0.576 0.000 0.963 282 D CA 0.958 54.696 54.000 -0.437 0.000 0.864 282 D CB -0.013 40.455 40.800 -0.553 0.000 0.936 282 D HN 0.299 nan 8.370 nan 0.000 0.505 283 Y N 0.074 120.178 120.300 -0.326 0.000 2.493 283 Y HA 0.140 4.689 4.550 -0.003 0.000 0.275 283 Y C 0.490 176.316 175.900 -0.123 0.000 1.183 283 Y CA -0.639 57.316 58.100 -0.242 0.000 1.258 283 Y CB -0.197 38.075 38.460 -0.313 0.000 1.108 283 Y HN -0.227 nan 8.280 nan 0.000 0.521 284 N N 0.871 119.555 118.700 -0.028 0.000 2.401 284 N HA 0.365 5.104 4.740 -0.003 0.000 0.255 284 N C 0.833 176.374 175.510 0.052 0.000 1.110 284 N CA 1.114 54.172 53.050 0.013 0.000 0.949 284 N CB 0.428 38.883 38.487 -0.053 0.000 1.110 284 N HN 0.460 nan 8.380 nan 0.000 0.490 285 G N 1.488 110.363 108.800 0.124 0.000 2.211 285 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.201 285 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.201 285 G C 0.121 175.036 174.900 0.026 0.000 0.997 285 G CA 0.019 45.178 45.100 0.099 0.000 0.652 285 G HN 0.759 nan 8.290 nan 0.000 0.500 286 S N 1.080 116.809 115.700 0.048 0.000 2.525 286 S HA 0.430 4.899 4.470 -0.003 0.000 0.285 286 S C 1.829 176.424 174.600 -0.008 0.000 1.283 286 S CA 1.375 59.602 58.200 0.044 0.000 1.072 286 S CB 0.852 64.154 63.200 0.170 0.000 0.867 286 S HN 1.179 nan 8.310 nan 0.000 0.492 287 T N 2.041 116.524 114.554 -0.118 0.000 3.065 287 T HA 0.152 4.500 4.350 -0.003 0.000 0.252 287 T C 0.857 175.497 174.700 -0.100 0.000 1.099 287 T CA 0.367 62.299 62.100 -0.280 0.000 1.063 287 T CB -0.655 67.784 68.868 -0.715 0.000 0.948 287 T HN 0.599 nan 8.240 nan 0.000 0.506 288 V N -0.064 119.846 119.914 -0.008 0.000 3.319 288 V HA 0.438 4.556 4.120 -0.003 0.000 0.303 288 V C 1.369 177.515 176.094 0.086 0.000 1.094 288 V CA -0.245 62.080 62.300 0.041 0.000 1.106 288 V CB 0.684 32.547 31.823 0.067 0.000 1.099 288 V HN 0.218 nan 8.190 nan 0.000 0.476 289 S N 0.220 115.970 115.700 0.084 0.000 2.406 289 S HA 0.113 4.581 4.470 -0.003 0.000 0.224 289 S C 0.916 175.582 174.600 0.111 0.000 1.030 289 S CA 1.059 59.317 58.200 0.097 0.000 0.958 289 S CB 0.019 63.252 63.200 0.054 0.000 0.811 289 S HN 1.045 nan 8.310 nan 0.000 0.489 290 S N 0.577 116.344 115.700 0.111 0.000 2.572 290 S HA 0.525 4.994 4.470 -0.003 0.000 0.274 290 S C -1.385 173.275 174.600 0.101 0.000 1.150 290 S CA -0.542 57.728 58.200 0.117 0.000 0.944 290 S CB 1.699 64.997 63.200 0.163 0.000 1.071 290 S HN 0.071 nan 8.310 nan 0.000 0.479 291 T N 5.630 120.226 114.554 0.070 0.000 2.864 291 T HA 0.404 4.753 4.350 -0.003 0.000 0.299 291 T C -0.221 174.473 174.700 -0.011 0.000 1.011 291 T CA -0.519 61.615 62.100 0.057 0.000 0.975 291 T CB 0.334 69.245 68.868 0.071 0.000 0.962 291 T HN 0.563 nan 8.240 nan 0.000 0.448 292 I N 3.183 123.723 120.570 -0.050 0.000 2.598 292 I HA 0.073 4.241 4.170 -0.003 0.000 0.284 292 I C 0.943 176.960 176.117 -0.165 0.000 1.140 292 I CA -0.033 61.170 61.300 -0.162 0.000 1.420 292 I CB 0.267 38.218 38.000 -0.081 0.000 1.387 292 I HN 0.696 nan 8.210 nan 0.000 0.553 293 D N 6.491 126.798 120.400 -0.155 0.000 2.494 293 D HA 0.265 4.904 4.640 -0.003 0.000 0.217 293 D C 0.999 177.205 176.300 -0.157 0.000 1.153 293 D CA -0.179 53.782 54.000 -0.065 0.000 0.954 293 D CB 1.153 41.944 40.800 -0.014 0.000 1.034 293 D HN 0.669 nan 8.370 nan 0.000 0.518 294 A N 4.421 127.068 122.820 -0.289 0.000 1.917 294 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 294 A C 2.259 179.793 177.584 -0.084 0.000 1.182 294 A CA 0.973 52.872 52.037 -0.230 0.000 0.633 294 A CB -0.443 18.316 19.000 -0.402 0.000 0.819 294 A HN 0.720 nan 8.150 nan 0.000 0.448 295 L N -0.345 120.838 121.223 -0.066 0.000 2.261 295 L HA -0.142 4.196 4.340 -0.003 0.000 0.216 295 L C 2.156 179.013 176.870 -0.022 0.000 1.114 295 L CA 1.363 56.190 54.840 -0.022 0.000 0.777 295 L CB -0.430 41.628 42.059 -0.001 0.000 0.910 295 L HN 0.313 nan 8.230 nan 0.000 0.440 296 S N -1.581 114.094 115.700 -0.042 0.000 2.548 296 S HA 0.018 4.486 4.470 -0.003 0.000 0.215 296 S C 0.866 175.431 174.600 -0.058 0.000 0.976 296 S CA -0.038 58.130 58.200 -0.054 0.000 0.908 296 S CB 0.036 63.183 63.200 -0.088 0.000 0.781 296 S HN 0.339 nan 8.310 nan 0.000 0.519 297 T N 2.920 117.444 114.554 -0.050 0.000 2.902 297 T HA 0.290 4.639 4.350 -0.003 0.000 0.301 297 T C -0.290 174.392 174.700 -0.030 0.000 1.012 297 T CA 0.683 62.759 62.100 -0.039 0.000 1.151 297 T CB 0.301 69.161 68.868 -0.014 0.000 0.946 297 T HN 0.231 nan 8.240 nan 0.000 0.542 298 M N 3.093 122.672 119.600 -0.034 0.000 2.593 298 M HA 0.695 5.174 4.480 -0.003 0.000 0.290 298 M C -1.789 174.490 176.300 -0.035 0.000 1.244 298 M CA -0.768 54.514 55.300 -0.030 0.000 0.857 298 M CB 2.197 34.779 32.600 -0.029 0.000 1.738 298 M HN 0.373 nan 8.290 nan 0.000 0.461 299 V N 3.192 123.085 119.914 -0.034 0.000 2.891 299 V HA 0.560 4.679 4.120 -0.003 0.000 0.304 299 V C -1.254 174.821 176.094 -0.032 0.000 1.171 299 V CA -0.640 61.635 62.300 -0.041 0.000 0.943 299 V CB 2.436 34.224 31.823 -0.057 0.000 1.037 299 V HN 0.728 nan 8.190 nan 0.000 0.427 300 I N 2.943 123.496 120.570 -0.029 0.000 2.509 300 I HA 0.477 4.645 4.170 -0.003 0.000 0.293 300 I C 0.175 176.278 176.117 -0.022 0.000 1.020 300 I CA -0.383 60.904 61.300 -0.022 0.000 1.088 300 I CB 1.967 39.957 38.000 -0.017 0.000 1.267 300 I HN 0.694 nan 8.210 nan 0.000 0.430 301 D N 4.296 124.684 120.400 -0.019 0.000 3.070 301 D HA -0.218 4.420 4.640 -0.003 0.000 0.220 301 D C 1.246 177.532 176.300 -0.023 0.000 1.176 301 D CA 1.765 55.755 54.000 -0.017 0.000 0.924 301 D CB -0.920 39.873 40.800 -0.012 0.000 1.124 301 D HN 1.144 nan 8.370 nan 0.000 0.411 302 G N -0.664 108.116 108.800 -0.033 0.000 2.189 302 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.267 302 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.267 302 G C 1.184 176.050 174.900 -0.056 0.000 0.975 302 G CA 1.182 46.253 45.100 -0.048 0.000 0.644 302 G HN 0.428 nan 8.290 nan 0.000 0.537 303 K N -1.174 119.202 120.400 -0.039 0.000 2.387 303 K HA 0.337 4.655 4.320 -0.003 0.000 0.197 303 K C 1.226 177.810 176.600 -0.028 0.000 1.127 303 K CA 0.249 56.518 56.287 -0.030 0.000 0.950 303 K CB 0.275 32.769 32.500 -0.011 0.000 1.017 303 K HN 0.528 nan 8.250 nan 0.000 0.519 304 M N 1.831 121.415 119.600 -0.026 0.000 2.209 304 M HA 0.260 4.739 4.480 -0.003 0.000 0.355 304 M C -1.060 175.223 176.300 -0.028 0.000 1.171 304 M CA -0.363 54.926 55.300 -0.019 0.000 1.069 304 M CB 1.500 34.093 32.600 -0.013 0.000 1.622 304 M HN -0.205 nan 8.290 nan 0.000 0.459 305 V N 5.138 125.039 119.914 -0.021 0.000 2.914 305 V HA 0.607 4.725 4.120 -0.003 0.000 0.314 305 V C -1.451 174.640 176.094 -0.005 0.000 1.084 305 V CA -0.718 61.567 62.300 -0.025 0.000 0.963 305 V CB 2.395 34.193 31.823 -0.041 0.000 1.025 305 V HN 0.935 nan 8.190 nan 0.000 0.432 306 K N 4.385 124.776 120.400 -0.014 0.000 2.450 306 K HA 0.744 5.062 4.320 -0.003 0.000 0.257 306 K C -1.977 174.606 176.600 -0.028 0.000 0.953 306 K CA -0.490 55.789 56.287 -0.014 0.000 0.844 306 K CB 1.849 34.332 32.500 -0.027 0.000 1.103 306 K HN 0.536 nan 8.250 nan 0.000 0.429 307 V N 4.427 124.331 119.914 -0.017 0.000 2.487 307 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 307 V C -0.643 175.341 176.094 -0.183 0.000 1.028 307 V CA -0.955 61.282 62.300 -0.104 0.000 0.860 307 V CB 1.770 33.541 31.823 -0.087 0.000 0.991 307 V HN 0.502 nan 8.190 nan 0.000 0.427 308 V N 3.586 123.335 119.914 -0.275 0.000 2.417 308 V HA 0.663 4.782 4.120 -0.003 0.000 0.291 308 V C -0.006 175.810 176.094 -0.464 0.000 1.024 308 V CA -0.089 62.012 62.300 -0.333 0.000 0.861 308 V CB 1.922 33.558 31.823 -0.312 0.000 0.985 308 V HN 0.884 nan 8.190 nan 0.000 0.436 309 S N 3.988 119.413 115.700 -0.458 0.000 2.536 309 S HA 0.703 5.171 4.470 -0.003 0.000 0.287 309 S C -1.406 173.043 174.600 -0.251 0.000 1.101 309 S CA -0.566 57.402 58.200 -0.387 0.000 0.950 309 S CB 0.939 63.885 63.200 -0.423 0.000 1.056 309 S HN 0.539 nan 8.310 nan 0.000 0.481 310 W N 3.306 124.480 121.300 -0.210 0.000 2.436 310 W HA 0.668 5.327 4.660 -0.003 0.000 0.347 310 W C -0.700 175.836 176.519 0.029 0.000 1.136 310 W CA -0.370 56.836 57.345 -0.232 0.000 1.286 310 W CB 0.834 29.769 29.460 -0.876 0.000 1.253 310 W HN 0.660 nan 8.180 nan 0.000 0.617 311 Y N -0.708 119.650 120.300 0.097 0.000 2.409 311 Y HA 0.235 4.784 4.550 -0.002 0.000 0.321 311 Y C -1.260 174.689 175.900 0.081 0.000 1.209 311 Y CA -2.191 55.953 58.100 0.074 0.000 1.086 311 Y CB 0.231 38.731 38.460 0.068 0.000 1.320 311 Y HN 0.348 nan 8.280 nan 0.000 0.440 312 D N 3.888 124.375 120.400 0.146 0.000 2.338 312 D HA 0.058 4.696 4.640 -0.003 0.000 0.255 312 D C 0.740 177.102 176.300 0.103 0.000 1.237 312 D CA 0.177 54.222 54.000 0.074 0.000 0.883 312 D CB 0.737 41.618 40.800 0.134 0.000 1.087 312 D HN 0.823 nan 8.370 nan 0.000 0.485 313 N N 3.447 122.123 118.700 -0.041 0.000 2.381 313 N HA -0.168 4.571 4.740 -0.003 0.000 0.182 313 N C 0.757 176.371 175.510 0.175 0.000 1.025 313 N CA 0.875 53.970 53.050 0.075 0.000 0.888 313 N CB 0.162 38.605 38.487 -0.074 0.000 0.965 313 N HN 0.565 nan 8.380 nan 0.000 0.438 314 E N 0.318 120.614 120.200 0.160 0.000 2.079 314 E HA 0.025 4.374 4.350 -0.003 0.000 0.191 314 E C 1.643 178.344 176.600 0.169 0.000 0.961 314 E CA 0.961 57.465 56.400 0.174 0.000 0.823 314 E CB 0.027 29.842 29.700 0.191 0.000 0.789 314 E HN 0.294 nan 8.360 nan 0.000 0.459 315 T N 0.599 115.236 114.554 0.137 0.000 2.701 315 T HA -0.095 4.253 4.350 -0.003 0.000 0.263 315 T C 1.934 176.780 174.700 0.244 0.000 1.040 315 T CA 1.240 63.425 62.100 0.143 0.000 1.147 315 T CB -0.635 68.277 68.868 0.074 0.000 0.865 315 T HN 0.311 nan 8.240 nan 0.000 0.426 316 G N 0.088 109.010 108.800 0.203 0.000 2.459 316 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 316 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 316 G C 1.401 176.431 174.900 0.217 0.000 1.183 316 G CA 0.822 46.037 45.100 0.191 0.000 0.776 316 G HN 0.498 nan 8.290 nan 0.000 0.552 317 Y N 1.984 122.373 120.300 0.149 0.000 2.165 317 Y HA -0.178 4.370 4.550 -0.003 0.000 0.286 317 Y C 3.170 179.123 175.900 0.088 0.000 1.155 317 Y CA 1.983 60.154 58.100 0.117 0.000 1.164 317 Y CB -0.155 38.381 38.460 0.127 0.000 0.978 317 Y HN 0.233 nan 8.280 nan 0.000 0.513 318 S N -0.994 114.807 115.700 0.168 0.000 2.402 318 S HA -0.180 4.288 4.470 -0.003 0.000 0.229 318 S C 1.722 176.265 174.600 -0.095 0.000 1.021 318 S CA 1.078 59.299 58.200 0.036 0.000 0.974 318 S CB -0.444 62.785 63.200 0.048 0.000 0.800 318 S HN 0.609 nan 8.310 nan 0.000 0.484 319 H N 0.843 119.884 119.070 -0.048 0.000 2.428 319 H HA 0.125 4.679 4.556 -0.003 0.000 0.296 319 H C 2.115 177.385 175.328 -0.098 0.000 1.062 319 H CA 0.850 56.864 56.048 -0.058 0.000 1.350 319 H CB 0.154 29.898 29.762 -0.029 0.000 1.403 319 H HN 0.156 nan 8.280 nan 0.000 0.533 320 R N 0.576 121.044 120.500 -0.054 0.000 2.092 320 R HA -0.060 4.278 4.340 -0.003 0.000 0.231 320 R C 2.456 178.630 176.300 -0.210 0.000 1.119 320 R CA 0.362 56.373 56.100 -0.149 0.000 0.970 320 R CB -0.891 29.276 30.300 -0.222 0.000 0.864 320 R HN 0.160 nan 8.270 nan 0.000 0.440 321 V N 0.686 120.440 119.914 -0.268 0.000 2.255 321 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 321 V C 2.559 178.568 176.094 -0.143 0.000 1.051 321 V CA 1.730 63.903 62.300 -0.211 0.000 1.018 321 V CB -0.528 31.199 31.823 -0.160 0.000 0.641 321 V HN 0.015 nan 8.190 nan 0.000 0.445 322 V N 0.193 120.023 119.914 -0.141 0.000 2.332 322 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 322 V C 2.262 178.301 176.094 -0.091 0.000 1.055 322 V CA 2.248 64.472 62.300 -0.127 0.000 1.038 322 V CB -0.763 30.956 31.823 -0.173 0.000 0.651 322 V HN 0.566 nan 8.190 nan 0.000 0.450 323 D N -0.195 120.157 120.400 -0.081 0.000 2.084 323 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 323 D C 1.952 178.223 176.300 -0.049 0.000 0.990 323 D CA 1.159 55.129 54.000 -0.051 0.000 0.826 323 D CB -0.473 40.295 40.800 -0.053 0.000 0.971 323 D HN 0.310 nan 8.370 nan 0.000 0.453 324 L N 0.956 122.123 121.223 -0.095 0.000 2.043 324 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 324 L C 2.062 178.896 176.870 -0.060 0.000 1.075 324 L CA 1.915 56.695 54.840 -0.101 0.000 0.752 324 L CB -0.938 41.036 42.059 -0.141 0.000 0.891 324 L HN 0.007 nan 8.230 nan 0.000 0.432 325 A N -0.894 121.882 122.820 -0.073 0.000 1.933 325 A HA -0.043 4.275 4.320 -0.003 0.000 0.218 325 A C 2.387 179.942 177.584 -0.048 0.000 1.175 325 A CA 1.686 53.681 52.037 -0.071 0.000 0.628 325 A CB -0.970 17.980 19.000 -0.084 0.000 0.814 325 A HN 0.566 nan 8.150 nan 0.000 0.444 326 A N -1.882 120.922 122.820 -0.027 0.000 1.970 326 A HA 0.083 4.401 4.320 -0.003 0.000 0.216 326 A C 2.040 179.636 177.584 0.021 0.000 1.170 326 A CA 1.297 53.326 52.037 -0.012 0.000 0.645 326 A CB -0.619 18.375 19.000 -0.009 0.000 0.816 326 A HN 0.685 nan 8.150 nan 0.000 0.447 327 Y N 0.494 120.735 120.300 -0.097 0.000 2.109 327 Y HA -0.154 4.395 4.550 -0.003 0.000 0.285 327 Y C 2.012 177.841 175.900 -0.119 0.000 1.131 327 Y CA 1.729 59.771 58.100 -0.096 0.000 1.121 327 Y CB -0.344 38.046 38.460 -0.117 0.000 0.987 327 Y HN 0.222 nan 8.280 nan 0.000 0.495 328 I N 0.508 121.030 120.570 -0.080 0.000 2.087 328 I HA -0.468 3.701 4.170 -0.003 0.000 0.240 328 I C 2.688 178.739 176.117 -0.111 0.000 1.054 328 I CA 1.743 62.880 61.300 -0.271 0.000 1.311 328 I CB -0.931 36.911 38.000 -0.265 0.000 1.024 328 I HN 0.455 nan 8.210 nan 0.000 0.402 329 A N 0.668 123.444 122.820 -0.073 0.000 1.917 329 A HA -0.302 4.017 4.320 -0.003 0.000 0.219 329 A C 2.437 179.986 177.584 -0.059 0.000 1.182 329 A CA 2.705 54.715 52.037 -0.045 0.000 0.633 329 A CB -1.019 17.956 19.000 -0.043 0.000 0.819 329 A HN 0.616 nan 8.150 nan 0.000 0.448 330 S N -0.711 114.929 115.700 -0.100 0.000 2.419 330 S HA -0.135 4.334 4.470 -0.003 0.000 0.233 330 S C 1.693 176.218 174.600 -0.124 0.000 1.016 330 S CA 1.349 59.484 58.200 -0.109 0.000 0.974 330 S CB -0.223 62.905 63.200 -0.121 0.000 0.786 330 S HN 0.430 nan 8.310 nan 0.000 0.492 331 K N 1.736 122.042 120.400 -0.157 0.000 2.362 331 K HA 0.229 4.547 4.320 -0.003 0.000 0.200 331 K C 1.126 177.714 176.600 -0.020 0.000 1.046 331 K CA 0.755 56.990 56.287 -0.086 0.000 0.952 331 K CB -0.916 31.603 32.500 0.032 0.000 0.753 331 K HN 0.688 nan 8.250 nan 0.000 0.466 332 G N 0.856 109.654 108.800 -0.004 0.000 3.326 332 G HA2 -0.017 3.942 3.960 -0.003 0.000 0.681 332 G HA3 -0.017 3.942 3.960 -0.003 0.000 0.681 332 G C -1.290 173.631 174.900 0.036 0.000 1.255 332 G CA -0.911 44.192 45.100 0.005 0.000 0.976 332 G HN -0.025 nan 8.290 nan 0.000 0.563 333 L N 0.000 121.239 121.223 0.027 0.000 2.949 333 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 333 L CA 0.000 54.864 54.840 0.040 0.000 0.813 333 L CB 0.000 42.074 42.059 0.025 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502