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 3h0z_1_C DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADX DATA SEQUENCE XXXXXXXXXX XXXXXXTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.102 176.300 -0.330 0.000 0.893 126 R CA 0.000 55.916 56.100 -0.306 0.000 0.921 126 R CB 0.000 29.950 30.300 -0.583 0.000 0.687 127 Q N 0.868 120.408 119.800 -0.434 0.000 2.309 127 Q HA 0.389 4.729 4.340 0.000 0.000 0.270 127 Q C -1.250 174.491 176.000 -0.432 0.000 1.023 127 Q CA -0.802 54.808 55.803 -0.321 0.000 0.758 127 Q CB 1.591 30.206 28.738 -0.204 0.000 1.247 127 Q HN 0.334 nan 8.270 nan 0.000 0.455 128 W N 1.625 122.818 121.300 -0.178 0.000 2.260 128 W HA 0.743 5.403 4.660 0.000 0.000 0.366 128 W C -0.031 176.033 176.519 -0.760 0.000 1.315 128 W CA -0.542 56.547 57.345 -0.426 0.000 1.458 128 W CB 1.214 30.445 29.460 -0.381 0.000 1.255 128 W HN 0.797 nan 8.180 nan 0.000 0.671 129 A N 0.243 122.700 122.820 -0.604 0.000 2.532 129 A HA 0.506 4.826 4.320 0.000 0.000 0.290 129 A C 0.015 177.205 177.584 -0.657 0.000 1.143 129 A CA -0.662 50.982 52.037 -0.655 0.000 0.728 129 A CB 1.162 20.014 19.000 -0.247 0.000 1.317 129 A HN 0.708 nan 8.150 nan 0.000 0.414 130 L N 0.539 121.605 121.223 -0.262 0.000 2.079 130 L HA -0.114 4.227 4.340 0.000 0.000 0.210 130 L C 2.024 178.890 176.870 -0.007 0.000 1.081 130 L CA 2.987 57.784 54.840 -0.071 0.000 0.752 130 L CB -0.608 41.382 42.059 -0.114 0.000 0.896 130 L HN 0.900 nan 8.230 nan 0.000 0.433 131 E N -2.319 117.841 120.200 -0.065 0.000 2.494 131 E HA -0.097 4.253 4.350 0.000 0.000 0.193 131 E C 0.488 177.021 176.600 -0.113 0.000 1.074 131 E CA 0.424 56.789 56.400 -0.058 0.000 0.867 131 E CB -0.366 29.302 29.700 -0.053 0.000 0.924 131 E HN 0.440 nan 8.360 nan 0.000 0.502 132 D N 0.348 120.622 120.400 -0.209 0.000 2.324 132 D HA 0.103 4.743 4.640 0.000 0.000 0.235 132 D C -0.827 175.023 176.300 -0.750 0.000 1.095 132 D CA 0.440 54.184 54.000 -0.426 0.000 0.871 132 D CB -0.048 40.485 40.800 -0.444 0.000 0.906 132 D HN 0.189 nan 8.370 nan 0.000 0.522 133 F N 0.401 120.276 119.950 -0.125 0.000 2.581 133 F HA 0.234 4.761 4.527 0.000 0.000 0.311 133 F C 0.352 176.097 175.800 -0.092 0.000 1.113 133 F CA -1.115 56.812 58.000 -0.123 0.000 0.935 133 F CB 1.855 40.780 39.000 -0.124 0.000 1.232 133 F HN -0.384 nan 8.300 nan 0.000 0.445 134 E N 3.792 124.061 120.200 0.115 0.000 2.259 134 E HA 0.450 4.800 4.350 0.000 0.000 0.281 134 E C -0.775 175.850 176.600 0.041 0.000 1.027 134 E CA -0.306 56.121 56.400 0.046 0.000 0.838 134 E CB 1.757 31.464 29.700 0.011 0.000 1.066 134 E HN 0.413 nan 8.360 nan 0.000 0.401 135 I N 2.125 122.696 120.570 0.002 0.000 2.404 135 I HA 0.360 4.530 4.170 0.000 0.000 0.293 135 I C 0.680 176.786 176.117 -0.018 0.000 0.992 135 I CA -0.489 60.793 61.300 -0.030 0.000 1.149 135 I CB 1.777 39.713 38.000 -0.107 0.000 1.315 135 I HN 0.544 nan 8.210 nan 0.000 0.446 136 G N 4.441 113.248 108.800 0.011 0.000 2.971 136 G HA2 0.555 4.515 3.960 0.000 0.000 0.235 136 G HA3 0.555 4.515 3.960 0.000 0.000 0.235 136 G C -0.481 174.486 174.900 0.112 0.000 1.351 136 G CA -0.899 44.220 45.100 0.031 0.000 1.039 136 G HN 0.705 nan 8.290 nan 0.000 0.563 137 R N -0.583 119.977 120.500 0.101 0.000 2.811 137 R HA 0.307 4.647 4.340 0.000 0.000 0.265 137 R C -2.617 173.798 176.300 0.191 0.000 1.026 137 R CA -0.695 55.489 56.100 0.141 0.000 1.142 137 R CB -0.568 29.779 30.300 0.079 0.000 1.027 137 R HN 0.142 nan 8.270 nan 0.000 0.465 138 P HA 0.052 nan 4.420 nan 0.000 0.276 138 P C 0.014 177.279 177.300 -0.058 0.000 1.253 138 P CA -0.070 62.977 63.100 -0.088 0.000 0.766 138 P CB 0.652 32.261 31.700 -0.152 0.000 0.845 139 L N 1.832 123.014 121.223 -0.069 0.000 2.109 139 L HA 0.155 4.495 4.340 0.000 0.000 0.207 139 L C 1.284 178.127 176.870 -0.044 0.000 1.086 139 L CA 1.266 56.099 54.840 -0.012 0.000 0.760 139 L CB -0.481 41.599 42.059 0.035 0.000 0.910 139 L HN 0.522 nan 8.230 nan 0.000 0.437 140 G N -0.529 108.210 108.800 -0.102 0.000 2.761 140 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 140 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 140 G C -1.246 173.576 174.900 -0.130 0.000 1.416 140 G CA -0.636 44.407 45.100 -0.096 0.000 1.105 140 G HN -0.176 nan 8.290 nan 0.000 0.565 141 K N -0.142 120.197 120.400 -0.102 0.000 2.399 141 K HA 0.877 5.197 4.320 0.000 0.000 0.247 141 K C 0.432 176.995 176.600 -0.062 0.000 1.036 141 K CA -0.263 55.970 56.287 -0.089 0.000 0.977 141 K CB 1.771 34.233 32.500 -0.063 0.000 1.272 141 K HN 0.831 nan 8.250 nan 0.000 0.501 142 G N -0.331 108.445 108.800 -0.040 0.000 2.488 142 G HA2 0.090 4.050 3.960 0.000 0.000 0.301 142 G HA3 0.090 4.050 3.960 0.000 0.000 0.301 142 G C -0.503 174.354 174.900 -0.071 0.000 1.339 142 G CA -0.565 44.516 45.100 -0.032 0.000 0.803 142 G HN 0.486 nan 8.290 nan 0.000 0.482 143 K N -1.156 119.147 120.400 -0.162 0.000 2.167 143 K HA 0.153 4.473 4.320 0.000 0.000 0.203 143 K C 1.620 177.976 176.600 -0.407 0.000 1.052 143 K CA 1.353 57.421 56.287 -0.366 0.000 0.956 143 K CB -0.161 31.974 32.500 -0.608 0.000 0.735 143 K HN 0.369 nan 8.250 nan 0.000 0.451 144 F N -0.099 119.847 119.950 -0.006 0.000 2.208 144 F HA 0.256 4.783 4.527 0.000 0.000 0.282 144 F C 1.348 177.210 175.800 0.103 0.000 1.071 144 F CA 0.463 58.480 58.000 0.028 0.000 1.228 144 F CB -0.204 38.802 39.000 0.010 0.000 1.088 144 F HN -0.026 nan 8.300 nan 0.000 0.512 145 G N -0.574 108.393 108.800 0.278 0.000 2.706 145 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 145 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 145 G C -1.785 173.159 174.900 0.072 0.000 1.403 145 G CA -0.919 44.297 45.100 0.194 0.000 0.954 145 G HN 0.124 nan 8.290 nan 0.000 0.500 146 N N -0.786 117.925 118.700 0.018 0.000 2.456 146 N HA 0.506 5.246 4.740 0.000 0.000 0.296 146 N C -0.880 174.455 175.510 -0.292 0.000 1.102 146 N CA -0.721 52.211 53.050 -0.197 0.000 0.924 146 N CB 3.119 41.383 38.487 -0.371 0.000 1.186 146 N HN 0.362 nan 8.380 nan 0.000 0.492 147 V N 2.880 122.598 119.914 -0.327 0.000 2.347 147 V HA 0.396 4.516 4.120 0.000 0.000 0.280 147 V C -1.460 174.454 176.094 -0.301 0.000 1.021 147 V CA -0.369 61.806 62.300 -0.209 0.000 0.847 147 V CB -0.214 31.559 31.823 -0.083 0.000 0.990 147 V HN 0.550 nan 8.190 nan 0.000 0.444 148 Y N 5.090 125.395 120.300 0.009 0.000 2.361 148 Y HA 0.474 5.025 4.550 0.000 0.000 0.332 148 Y C 0.335 176.221 175.900 -0.024 0.000 1.101 148 Y CA -0.674 57.426 58.100 -0.000 0.000 1.137 148 Y CB 1.696 40.154 38.460 -0.003 0.000 1.207 148 Y HN 0.595 nan 8.280 nan 0.000 0.463 149 L N 3.213 124.504 121.223 0.115 0.000 2.499 149 L HA 0.444 4.784 4.340 0.000 0.000 0.273 149 L C -0.130 176.719 176.870 -0.035 0.000 1.195 149 L CA 0.197 55.022 54.840 -0.025 0.000 0.882 149 L CB 0.015 42.025 42.059 -0.081 0.000 1.133 149 L HN 0.862 nan 8.230 nan 0.000 0.483 150 A N 5.899 128.654 122.820 -0.108 0.000 2.532 150 A HA 0.882 5.203 4.320 0.000 0.000 0.290 150 A C -1.038 176.497 177.584 -0.081 0.000 1.143 150 A CA -0.784 51.207 52.037 -0.077 0.000 0.728 150 A CB 1.773 20.693 19.000 -0.133 0.000 1.317 150 A HN 0.748 nan 8.150 nan 0.000 0.414 151 R N 0.609 121.124 120.500 0.025 0.000 2.522 151 R HA 0.312 4.653 4.340 0.000 0.000 0.273 151 R C -1.406 174.956 176.300 0.104 0.000 1.133 151 R CA -0.381 55.732 56.100 0.022 0.000 0.969 151 R CB 1.442 31.719 30.300 -0.039 0.000 1.235 151 R HN 0.716 nan 8.270 nan 0.000 0.433 152 E N 3.831 124.076 120.200 0.074 0.000 2.299 152 E HA 0.029 4.379 4.350 0.000 0.000 0.272 152 E C 0.194 176.737 176.600 -0.095 0.000 1.043 152 E CA 0.050 56.398 56.400 -0.088 0.000 0.895 152 E CB 0.989 30.596 29.700 -0.155 0.000 1.011 152 E HN 0.516 nan 8.360 nan 0.000 0.432 153 K N 3.239 123.552 120.400 -0.146 0.000 2.077 153 K HA -0.276 4.044 4.320 0.000 0.000 0.213 153 K C 1.692 178.255 176.600 -0.062 0.000 1.051 153 K CA 1.770 58.002 56.287 -0.091 0.000 0.929 153 K CB 0.040 32.474 32.500 -0.109 0.000 0.715 153 K HN 0.444 nan 8.250 nan 0.000 0.451 154 Q N 0.106 119.865 119.800 -0.068 0.000 2.033 154 Q HA -0.045 4.295 4.340 0.000 0.000 0.196 154 Q C 1.981 177.969 176.000 -0.020 0.000 0.970 154 Q CA 2.061 57.842 55.803 -0.037 0.000 0.828 154 Q CB -0.022 28.701 28.738 -0.026 0.000 0.895 154 Q HN 0.379 nan 8.270 nan 0.000 0.440 155 S N -0.646 115.046 115.700 -0.015 0.000 2.470 155 S HA 0.047 4.517 4.470 0.000 0.000 0.225 155 S C 0.362 174.990 174.600 0.047 0.000 1.006 155 S CA 0.469 58.674 58.200 0.010 0.000 0.934 155 S CB -0.043 63.160 63.200 0.005 0.000 0.778 155 S HN 0.389 nan 8.310 nan 0.000 0.517 156 K N -0.013 120.411 120.400 0.041 0.000 3.088 156 K HA -0.182 4.138 4.320 0.000 0.000 0.273 156 K C -0.506 176.160 176.600 0.110 0.000 1.111 156 K CA 0.590 56.906 56.287 0.048 0.000 0.803 156 K CB -2.226 30.292 32.500 0.031 0.000 1.226 156 K HN 0.517 nan 8.250 nan 0.000 0.485 157 F N 1.606 121.530 119.950 -0.043 0.000 2.384 157 F HA 0.294 4.821 4.527 0.000 0.000 0.338 157 F C 0.688 176.468 175.800 -0.033 0.000 1.103 157 F CA -1.475 56.505 58.000 -0.034 0.000 1.157 157 F CB 0.590 39.559 39.000 -0.052 0.000 1.167 157 F HN -0.087 nan 8.300 nan 0.000 0.529 158 I N 7.325 127.490 120.570 -0.676 0.000 2.452 158 I HA 0.093 4.264 4.170 0.000 0.000 0.287 158 I C -0.265 175.450 176.117 -0.671 0.000 1.079 158 I CA 0.079 61.019 61.300 -0.599 0.000 1.387 158 I CB 0.130 37.797 38.000 -0.554 0.000 1.404 158 I HN 0.489 nan 8.210 nan 0.000 0.522 159 L N 5.688 126.724 121.223 -0.313 0.000 2.211 159 L HA 0.832 5.172 4.340 0.000 0.000 0.259 159 L C 0.085 176.922 176.870 -0.055 0.000 1.031 159 L CA -0.630 54.157 54.840 -0.089 0.000 0.877 159 L CB 1.299 43.379 42.059 0.035 0.000 1.457 159 L HN 0.605 nan 8.230 nan 0.000 0.466 160 A N 0.644 123.497 122.820 0.056 0.000 2.365 160 A HA 0.760 5.080 4.320 0.000 0.000 0.318 160 A C -1.571 176.014 177.584 0.001 0.000 1.091 160 A CA -0.433 51.636 52.037 0.054 0.000 0.763 160 A CB 1.370 20.452 19.000 0.137 0.000 1.248 160 A HN 0.536 nan 8.150 nan 0.000 0.442 161 L N 2.396 123.615 121.223 -0.006 0.000 2.316 161 L HA 0.467 4.807 4.340 0.000 0.000 0.280 161 L C -0.274 176.647 176.870 0.084 0.000 1.006 161 L CA -0.303 54.520 54.840 -0.029 0.000 0.836 161 L CB 1.041 43.021 42.059 -0.132 0.000 1.221 161 L HN 0.923 nan 8.230 nan 0.000 0.418 162 K N 3.263 123.692 120.400 0.048 0.000 2.144 162 K HA 0.577 4.897 4.320 0.000 0.000 0.270 162 K C -1.195 175.424 176.600 0.033 0.000 1.005 162 K CA -0.482 55.825 56.287 0.034 0.000 0.932 162 K CB 1.410 33.908 32.500 -0.004 0.000 1.021 162 K HN 0.460 nan 8.250 nan 0.000 0.462 163 V N 5.743 125.657 119.914 0.000 0.000 2.462 163 V HA 0.296 4.416 4.120 0.000 0.000 0.288 163 V C -0.754 175.223 176.094 -0.197 0.000 1.020 163 V CA -0.788 61.411 62.300 -0.167 0.000 0.857 163 V CB 1.140 32.931 31.823 -0.053 0.000 1.013 163 V HN 0.672 nan 8.190 nan 0.000 0.431 164 L N 4.516 125.586 121.223 -0.255 0.000 2.295 164 L HA 0.594 4.934 4.340 0.000 0.000 0.285 164 L C -0.494 176.258 176.870 -0.197 0.000 1.035 164 L CA -0.395 54.377 54.840 -0.113 0.000 0.806 164 L CB 1.577 43.592 42.059 -0.074 0.000 1.214 164 L HN 0.425 nan 8.230 nan 0.000 0.426 165 F N 2.452 122.371 119.950 -0.052 0.000 2.467 165 F HA 0.118 4.645 4.527 0.000 0.000 0.362 165 F C 1.388 177.168 175.800 -0.032 0.000 1.090 165 F CA 0.053 58.026 58.000 -0.045 0.000 1.202 165 F CB 0.898 39.896 39.000 -0.004 0.000 1.113 165 F HN 0.483 nan 8.300 nan 0.000 0.541 166 K N 2.593 123.046 120.400 0.088 0.000 2.296 166 K HA -0.008 4.312 4.320 0.000 0.000 0.200 166 K C 1.918 178.567 176.600 0.082 0.000 1.048 166 K CA 0.890 57.207 56.287 0.050 0.000 0.966 166 K CB 0.070 32.579 32.500 0.016 0.000 0.754 166 K HN 0.780 nan 8.250 nan 0.000 0.466 167 A N 0.568 123.465 122.820 0.127 0.000 1.968 167 A HA -0.159 4.161 4.320 0.000 0.000 0.217 167 A C 1.914 179.546 177.584 0.081 0.000 1.169 167 A CA 1.175 53.269 52.037 0.095 0.000 0.638 167 A CB -0.267 18.791 19.000 0.096 0.000 0.812 167 A HN 0.408 nan 8.150 nan 0.000 0.446 168 Q N -1.042 118.826 119.800 0.113 0.000 2.398 168 Q HA 0.211 4.551 4.340 0.000 0.000 0.204 168 Q C 1.788 177.853 176.000 0.109 0.000 0.932 168 Q CA 0.130 55.995 55.803 0.104 0.000 0.916 168 Q CB 0.007 28.818 28.738 0.122 0.000 1.024 168 Q HN 0.682 nan 8.270 nan 0.000 0.504 169 L N 0.254 121.530 121.223 0.089 0.000 2.095 169 L HA -0.108 4.232 4.340 0.000 0.000 0.204 169 L C 1.857 178.741 176.870 0.024 0.000 1.080 169 L CA 1.151 56.016 54.840 0.041 0.000 0.759 169 L CB -0.007 42.057 42.059 0.008 0.000 0.914 169 L HN 0.280 nan 8.230 nan 0.000 0.439 170 E N -0.031 120.186 120.200 0.030 0.000 2.051 170 E HA -0.261 4.089 4.350 0.000 0.000 0.192 170 E C 2.022 178.638 176.600 0.027 0.000 0.991 170 E CA 1.264 57.679 56.400 0.025 0.000 0.799 170 E CB 0.022 29.738 29.700 0.026 0.000 0.748 170 E HN 0.441 nan 8.360 nan 0.000 0.449 171 K N 0.262 120.682 120.400 0.035 0.000 2.283 171 K HA -0.022 4.298 4.320 0.000 0.000 0.202 171 K C 2.029 178.652 176.600 0.038 0.000 1.048 171 K CA 0.686 56.992 56.287 0.033 0.000 0.948 171 K CB 0.039 32.558 32.500 0.033 0.000 0.742 171 K HN 0.039 nan 8.250 nan 0.000 0.458 172 A N 0.735 123.582 122.820 0.045 0.000 2.015 172 A HA 0.009 4.329 4.320 0.000 0.000 0.219 172 A C 1.821 179.412 177.584 0.012 0.000 1.163 172 A CA 1.742 53.802 52.037 0.038 0.000 0.646 172 A CB -0.470 18.544 19.000 0.024 0.000 0.806 172 A HN 0.450 nan 8.150 nan 0.000 0.448 173 G N -1.871 106.936 108.800 0.012 0.000 2.358 173 G HA2 -0.268 3.692 3.960 0.000 0.000 0.224 173 G HA3 -0.268 3.692 3.960 0.000 0.000 0.224 173 G C 0.857 175.764 174.900 0.012 0.000 1.073 173 G CA 0.614 45.723 45.100 0.015 0.000 0.635 173 G HN 1.679 nan 8.290 nan 0.000 0.509 174 V N -0.062 119.835 119.914 -0.030 0.000 2.743 174 V HA 0.613 4.733 4.120 0.000 0.000 0.356 174 V C 1.284 177.319 176.094 -0.098 0.000 1.594 174 V CA 1.303 63.555 62.300 -0.081 0.000 1.652 174 V CB 0.330 32.079 31.823 -0.123 0.000 1.389 174 V HN 0.570 nan 8.190 nan 0.000 0.514 175 E N 2.433 122.614 120.200 -0.032 0.000 2.028 175 E HA -0.249 4.101 4.350 0.000 0.000 0.190 175 E C 2.020 178.595 176.600 -0.042 0.000 0.984 175 E CA 1.718 58.103 56.400 -0.026 0.000 0.800 175 E CB -0.108 29.605 29.700 0.021 0.000 0.758 175 E HN 1.053 nan 8.360 nan 0.000 0.448 176 H N -0.551 118.488 119.070 -0.051 0.000 2.462 176 H HA 0.037 4.593 4.556 0.000 0.000 0.292 176 H C 2.018 177.308 175.328 -0.064 0.000 1.049 176 H CA 1.363 57.381 56.048 -0.050 0.000 1.334 176 H CB -0.207 29.536 29.762 -0.033 0.000 1.404 176 H HN 0.130 nan 8.280 nan 0.000 0.544 177 Q N -0.161 119.117 119.800 -0.870 0.000 2.297 177 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 177 Q C 1.933 177.730 176.000 -0.339 0.000 0.962 177 Q CA 0.796 56.170 55.803 -0.715 0.000 0.879 177 Q CB 0.033 28.438 28.738 -0.556 0.000 0.947 177 Q HN 0.509 nan 8.270 nan 0.000 0.462 178 L N 0.360 121.418 121.223 -0.276 0.000 2.056 178 L HA -0.113 4.227 4.340 0.000 0.000 0.207 178 L C 1.976 178.681 176.870 -0.274 0.000 1.078 178 L CA 1.673 56.373 54.840 -0.235 0.000 0.749 178 L CB -0.212 41.717 42.059 -0.218 0.000 0.901 178 L HN 0.023 nan 8.230 nan 0.000 0.433 179 R N -0.727 119.607 120.500 -0.277 0.000 2.096 179 R HA -0.095 4.245 4.340 0.000 0.000 0.235 179 R C 2.478 178.693 176.300 -0.142 0.000 1.127 179 R CA 1.459 57.391 56.100 -0.281 0.000 0.968 179 R CB -0.480 29.747 30.300 -0.122 0.000 0.861 179 R HN 0.320 nan 8.270 nan 0.000 0.440 180 R N 0.645 121.076 120.500 -0.115 0.000 2.075 180 R HA -0.092 4.248 4.340 0.000 0.000 0.232 180 R C 1.629 177.881 176.300 -0.080 0.000 1.126 180 R CA 1.599 57.659 56.100 -0.067 0.000 0.963 180 R CB 0.030 30.294 30.300 -0.060 0.000 0.858 180 R HN 0.293 nan 8.270 nan 0.000 0.435 181 E N -0.348 119.785 120.200 -0.111 0.000 2.106 181 E HA -0.125 4.226 4.350 0.000 0.000 0.192 181 E C 1.934 178.502 176.600 -0.053 0.000 0.984 181 E CA 1.154 57.506 56.400 -0.081 0.000 0.806 181 E CB 0.149 29.797 29.700 -0.086 0.000 0.750 181 E HN 0.130 nan 8.360 nan 0.000 0.458 182 V N 1.604 121.469 119.914 -0.081 0.000 2.490 182 V HA -0.247 3.873 4.120 0.000 0.000 0.250 182 V C 1.947 178.074 176.094 0.056 0.000 1.061 182 V CA 1.709 63.990 62.300 -0.032 0.000 1.064 182 V CB -0.422 31.315 31.823 -0.144 0.000 0.670 182 V HN 0.242 nan 8.190 nan 0.000 0.461 183 E N -0.167 120.056 120.200 0.039 0.000 2.058 183 E HA -0.216 4.134 4.350 0.000 0.000 0.194 183 E C 2.221 178.838 176.600 0.028 0.000 0.997 183 E CA 1.468 57.912 56.400 0.072 0.000 0.801 183 E CB -0.114 29.599 29.700 0.022 0.000 0.746 183 E HN 0.418 nan 8.360 nan 0.000 0.450 184 I N 1.139 121.689 120.570 -0.034 0.000 2.286 184 I HA -0.216 3.954 4.170 0.000 0.000 0.245 184 I C 2.370 178.527 176.117 0.066 0.000 1.104 184 I CA 1.240 62.511 61.300 -0.049 0.000 1.397 184 I CB -0.949 37.010 38.000 -0.067 0.000 1.072 184 I HN 0.187 nan 8.210 nan 0.000 0.417 185 Q N 0.539 120.380 119.800 0.069 0.000 2.170 185 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 185 Q C 2.384 178.463 176.000 0.133 0.000 0.976 185 Q CA 2.017 57.879 55.803 0.098 0.000 0.858 185 Q CB -0.189 28.593 28.738 0.072 0.000 0.907 185 Q HN 0.631 nan 8.270 nan 0.000 0.433 186 S N -0.597 115.203 115.700 0.167 0.000 2.387 186 S HA -0.141 4.329 4.470 0.000 0.000 0.226 186 S C 1.727 176.463 174.600 0.226 0.000 1.026 186 S CA 0.710 59.027 58.200 0.194 0.000 0.972 186 S CB -0.613 62.730 63.200 0.238 0.000 0.814 186 S HN 0.438 nan 8.310 nan 0.000 0.477 187 H N 1.246 120.379 119.070 0.105 0.000 2.352 187 H HA 0.102 4.658 4.556 0.000 0.000 0.299 187 H C 0.357 175.774 175.328 0.148 0.000 1.097 187 H CA 0.954 57.067 56.048 0.109 0.000 1.311 187 H CB -0.200 29.612 29.762 0.083 0.000 1.377 187 H HN 0.356 nan 8.280 nan 0.000 0.504 188 L N 2.359 123.755 121.223 0.287 0.000 2.462 188 L HA 0.082 4.422 4.340 0.000 0.000 0.272 188 L C 0.186 177.193 176.870 0.230 0.000 1.166 188 L CA 0.578 55.621 54.840 0.339 0.000 0.880 188 L CB 0.419 42.660 42.059 0.304 0.000 1.142 188 L HN 0.126 nan 8.230 nan 0.000 0.473 189 R N 2.855 123.474 120.500 0.199 0.000 2.500 189 R HA 0.527 4.867 4.340 0.000 0.000 0.299 189 R C -1.372 174.804 176.300 -0.206 0.000 1.038 189 R CA -0.994 55.117 56.100 0.018 0.000 0.903 189 R CB 1.995 32.321 30.300 0.043 0.000 1.177 189 R HN 0.574 nan 8.270 nan 0.000 0.455 190 H N 2.503 121.401 119.070 -0.287 0.000 3.129 190 H HA 0.166 4.722 4.556 -0.000 0.000 0.342 190 H C -2.036 173.199 175.328 -0.154 0.000 1.092 190 H CA -1.145 54.687 56.048 -0.360 0.000 1.310 190 H CB 2.173 31.599 29.762 -0.561 0.000 1.932 190 H HN 0.255 nan 8.280 nan 0.000 0.507 191 P HA -0.133 nan 4.420 nan 0.000 0.219 191 P C 0.056 177.331 177.300 -0.041 0.000 1.146 191 P CA 1.036 64.030 63.100 -0.176 0.000 0.808 191 P CB 0.412 31.976 31.700 -0.227 0.000 0.779 192 N N 0.025 118.765 118.700 0.067 0.000 2.378 192 N HA 0.223 4.963 4.740 0.000 0.000 0.243 192 N C 0.140 175.745 175.510 0.159 0.000 1.137 192 N CA 0.149 53.286 53.050 0.145 0.000 0.862 192 N CB 0.363 38.969 38.487 0.197 0.000 1.116 192 N HN 0.308 nan 8.380 nan 0.000 0.499 193 I N 0.706 121.350 120.570 0.123 0.000 2.569 193 I HA 0.232 4.402 4.170 0.000 0.000 0.290 193 I C -0.126 176.021 176.117 0.051 0.000 1.088 193 I CA -0.712 60.650 61.300 0.104 0.000 1.047 193 I CB 2.674 40.756 38.000 0.138 0.000 1.237 193 I HN -0.248 nan 8.210 nan 0.000 0.421 194 L N 5.779 127.021 121.223 0.031 0.000 2.513 194 L HA 0.163 4.503 4.340 0.000 0.000 0.272 194 L C 0.743 177.592 176.870 -0.036 0.000 1.187 194 L CA 0.004 54.841 54.840 -0.004 0.000 0.895 194 L CB 0.103 42.156 42.059 -0.010 0.000 1.147 194 L HN 0.517 nan 8.230 nan 0.000 0.483 195 R N 4.096 124.530 120.500 -0.110 0.000 2.489 195 R HA 0.190 4.530 4.340 0.000 0.000 0.287 195 R C -0.459 175.642 176.300 -0.331 0.000 1.053 195 R CA -0.185 55.755 56.100 -0.266 0.000 1.036 195 R CB 0.594 30.595 30.300 -0.498 0.000 0.966 195 R HN 0.507 nan 8.270 nan 0.000 0.432 196 L N 4.784 125.882 121.223 -0.208 0.000 2.283 196 L HA 0.190 4.530 4.340 0.000 0.000 0.281 196 L C 0.083 176.934 176.870 -0.031 0.000 1.033 196 L CA -0.434 54.354 54.840 -0.087 0.000 0.848 196 L CB 0.639 42.718 42.059 0.033 0.000 1.226 196 L HN 0.656 nan 8.230 nan 0.000 0.429 197 Y N 3.816 124.227 120.300 0.186 0.000 2.220 197 Y HA 0.182 4.732 4.550 0.000 0.000 0.291 197 Y C 1.567 177.636 175.900 0.283 0.000 1.129 197 Y CA 0.814 59.045 58.100 0.217 0.000 1.161 197 Y CB -0.027 38.555 38.460 0.205 0.000 0.997 197 Y HN 0.580 nan 8.280 nan 0.000 0.522 198 G N -2.217 106.861 108.800 0.465 0.000 2.427 198 G HA2 0.443 4.403 3.960 0.000 0.000 0.306 198 G HA3 0.443 4.403 3.960 0.000 0.000 0.306 198 G C -2.091 173.133 174.900 0.540 0.000 1.280 198 G CA -0.365 45.032 45.100 0.495 0.000 0.837 198 G HN 0.110 nan 8.290 nan 0.000 0.482 199 Y N -1.186 119.358 120.300 0.406 0.000 2.625 199 Y HA 0.858 5.408 4.550 0.000 0.000 0.338 199 Y C -1.120 175.087 175.900 0.512 0.000 1.123 199 Y CA -1.783 56.529 58.100 0.353 0.000 1.046 199 Y CB 1.713 40.295 38.460 0.205 0.000 1.299 199 Y HN 1.361 nan 8.280 nan 0.000 0.464 200 F N -0.841 119.311 119.950 0.336 0.000 2.831 200 F HA 0.805 5.332 4.527 0.000 0.000 0.318 200 F C -1.743 174.306 175.800 0.416 0.000 1.174 200 F CA -1.037 57.059 58.000 0.159 0.000 0.918 200 F CB 1.570 40.637 39.000 0.110 0.000 1.364 200 F HN 0.893 nan 8.300 nan 0.000 0.475 201 H N -1.001 118.356 119.070 0.478 0.000 3.016 201 H HA 0.613 5.169 4.556 0.000 0.000 0.362 201 H C -2.021 173.564 175.328 0.429 0.000 1.233 201 H CA -0.758 55.510 56.048 0.366 0.000 1.124 201 H CB 1.864 31.759 29.762 0.221 0.000 1.850 201 H HN 0.766 nan 8.280 nan 0.000 0.549 202 D N 0.308 121.000 120.400 0.488 0.000 2.668 202 D HA 0.447 5.087 4.640 0.000 0.000 0.249 202 D C 1.397 177.852 176.300 0.259 0.000 1.150 202 D CA -0.226 53.983 54.000 0.348 0.000 1.090 202 D CB 0.117 41.138 40.800 0.368 0.000 1.244 202 D HN 0.510 nan 8.370 nan 0.000 0.636 203 A N -1.004 121.930 122.820 0.190 0.000 1.908 203 A HA 0.049 4.370 4.320 0.000 0.000 0.218 203 A C 1.505 179.165 177.584 0.126 0.000 1.181 203 A CA 2.516 54.639 52.037 0.145 0.000 0.627 203 A CB -0.981 18.088 19.000 0.115 0.000 0.818 203 A HN 0.843 nan 8.150 nan 0.000 0.445 204 T N -4.307 110.319 114.554 0.120 0.000 3.748 204 T HA 0.602 4.952 4.350 0.000 0.000 0.281 204 T C -0.184 174.535 174.700 0.032 0.000 0.977 204 T CA -0.510 61.647 62.100 0.095 0.000 1.056 204 T CB -0.051 68.888 68.868 0.119 0.000 1.138 204 T HN 0.353 nan 8.240 nan 0.000 0.498 205 R N 0.016 120.494 120.500 -0.036 0.000 2.664 205 R HA 0.606 4.946 4.340 0.000 0.000 0.260 205 R C -2.090 173.971 176.300 -0.399 0.000 1.062 205 R CA -0.656 55.250 56.100 -0.324 0.000 0.902 205 R CB 2.457 32.447 30.300 -0.516 0.000 1.258 205 R HN 0.191 nan 8.270 nan 0.000 0.465 206 V N 3.116 122.669 119.914 -0.601 0.000 2.540 206 V HA 0.540 4.660 4.120 0.000 0.000 0.302 206 V C -1.350 174.335 176.094 -0.682 0.000 1.035 206 V CA -0.731 61.319 62.300 -0.417 0.000 0.873 206 V CB 1.697 33.424 31.823 -0.160 0.000 0.992 206 V HN 0.586 nan 8.190 nan 0.000 0.428 207 Y N 4.391 124.475 120.300 -0.360 0.000 2.446 207 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 207 Y C -0.142 175.570 175.900 -0.314 0.000 0.984 207 Y CA -0.883 56.904 58.100 -0.522 0.000 1.058 207 Y CB 1.762 39.492 38.460 -1.216 0.000 1.220 207 Y HN 0.372 nan 8.280 nan 0.000 0.455 208 L N 4.314 125.531 121.223 -0.011 0.000 2.346 208 L HA 0.590 4.930 4.340 0.000 0.000 0.274 208 L C -0.782 176.138 176.870 0.083 0.000 1.007 208 L CA -0.867 54.022 54.840 0.082 0.000 0.818 208 L CB 2.192 44.281 42.059 0.050 0.000 1.284 208 L HN 0.580 nan 8.230 nan 0.000 0.424 209 I N 4.232 124.900 120.570 0.164 0.000 2.347 209 I HA 0.241 4.411 4.170 0.000 0.000 0.283 209 I C -0.520 175.737 176.117 0.232 0.000 1.058 209 I CA -0.346 61.044 61.300 0.152 0.000 1.202 209 I CB 0.786 38.915 38.000 0.215 0.000 1.386 209 I HN 0.238 nan 8.210 nan 0.000 0.475 210 L N 4.814 126.128 121.223 0.152 0.000 2.375 210 L HA 0.395 4.735 4.340 0.000 0.000 0.268 210 L C 0.562 177.557 176.870 0.210 0.000 1.058 210 L CA -0.357 54.550 54.840 0.113 0.000 0.803 210 L CB 1.308 43.402 42.059 0.059 0.000 1.212 210 L HN 0.588 nan 8.230 nan 0.000 0.451 211 E N 0.849 121.120 120.200 0.118 0.000 2.398 211 E HA -0.056 4.294 4.350 0.000 0.000 0.263 211 E C -1.447 175.262 176.600 0.181 0.000 1.046 211 E CA -0.153 56.383 56.400 0.226 0.000 0.908 211 E CB 0.591 30.353 29.700 0.102 0.000 0.963 211 E HN 0.387 nan 8.360 nan 0.000 0.431 212 Y N 2.820 123.141 120.300 0.035 0.000 2.313 212 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 212 Y C -0.779 175.114 175.900 -0.011 0.000 1.071 212 Y CA -0.795 57.291 58.100 -0.023 0.000 1.169 212 Y CB 1.265 39.668 38.460 -0.094 0.000 1.192 212 Y HN 0.490 nan 8.280 nan 0.000 0.487 213 A N 8.863 131.345 122.820 -0.562 0.000 2.394 213 A HA 0.454 4.774 4.320 0.000 0.000 0.333 213 A C -2.216 174.879 177.584 -0.815 0.000 1.397 213 A CA -1.619 50.114 52.037 -0.506 0.000 0.884 213 A CB 0.283 19.135 19.000 -0.247 0.000 1.147 213 A HN 0.718 nan 8.150 nan 0.000 0.505 214 P HA -0.107 nan 4.420 nan 0.000 0.218 214 P C 0.770 177.926 177.300 -0.240 0.000 1.149 214 P CA 0.787 63.531 63.100 -0.593 0.000 0.817 214 P CB 0.207 31.805 31.700 -0.170 0.000 0.785 215 L N -1.513 119.603 121.223 -0.178 0.000 2.645 215 L HA 0.340 4.680 4.340 0.000 0.000 0.234 215 L C 1.355 178.182 176.870 -0.071 0.000 1.165 215 L CA 0.451 55.240 54.840 -0.085 0.000 0.944 215 L CB -1.371 40.654 42.059 -0.057 0.000 1.149 215 L HN 0.065 nan 8.230 nan 0.000 0.446 216 G N -0.563 108.174 108.800 -0.105 0.000 2.741 216 G HA2 -0.249 3.711 3.960 0.000 0.000 0.222 216 G HA3 -0.249 3.711 3.960 0.000 0.000 0.222 216 G C 0.117 174.992 174.900 -0.043 0.000 1.364 216 G CA -0.280 44.786 45.100 -0.057 0.000 0.866 216 G HN 0.406 nan 8.290 nan 0.000 0.555 217 T N -2.277 112.275 114.554 -0.003 0.000 2.882 217 T HA 0.534 4.884 4.350 0.000 0.000 0.287 217 T C 1.623 176.345 174.700 0.038 0.000 1.014 217 T CA 0.261 62.370 62.100 0.015 0.000 1.049 217 T CB 1.620 70.519 68.868 0.051 0.000 1.001 217 T HN 1.381 nan 8.240 nan 0.000 0.525 218 V N 1.376 121.298 119.914 0.014 0.000 2.667 218 V HA -0.056 4.064 4.120 0.000 0.000 0.252 218 V C 2.017 178.178 176.094 0.112 0.000 1.065 218 V CA 1.286 63.580 62.300 -0.010 0.000 1.083 218 V CB -1.617 30.122 31.823 -0.141 0.000 0.692 218 V HN 0.934 nan 8.190 nan 0.000 0.468 219 Y N 1.876 122.189 120.300 0.022 0.000 2.081 219 Y HA -0.352 4.198 4.550 0.000 0.000 0.280 219 Y C 2.781 178.702 175.900 0.035 0.000 1.163 219 Y CA 2.480 60.602 58.100 0.037 0.000 1.135 219 Y CB -0.113 38.358 38.460 0.018 0.000 0.970 219 Y HN 0.130 nan 8.280 nan 0.000 0.498 220 R N 0.834 121.481 120.500 0.246 0.000 2.096 220 R HA -0.130 4.210 4.340 0.000 0.000 0.235 220 R C 2.060 178.393 176.300 0.054 0.000 1.127 220 R CA 1.866 58.054 56.100 0.148 0.000 0.968 220 R CB -0.484 29.907 30.300 0.153 0.000 0.861 220 R HN 0.352 nan 8.270 nan 0.000 0.440 221 E N -0.046 120.210 120.200 0.093 0.000 2.150 221 E HA -0.152 4.198 4.350 0.000 0.000 0.193 221 E C 1.759 178.455 176.600 0.160 0.000 0.985 221 E CA 0.800 57.297 56.400 0.162 0.000 0.814 221 E CB -0.174 29.660 29.700 0.224 0.000 0.752 221 E HN 0.224 nan 8.360 nan 0.000 0.466 222 L N 1.238 122.460 121.223 -0.000 0.000 2.217 222 L HA -0.123 4.217 4.340 0.000 0.000 0.211 222 L C 2.206 178.921 176.870 -0.258 0.000 1.107 222 L CA 1.279 55.922 54.840 -0.328 0.000 0.783 222 L CB -0.137 41.706 42.059 -0.360 0.000 0.919 222 L HN 0.000 nan 8.230 nan 0.000 0.442 223 Q N -0.299 119.374 119.800 -0.211 0.000 2.016 223 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 223 Q C 2.190 178.139 176.000 -0.085 0.000 0.978 223 Q CA 1.574 57.278 55.803 -0.166 0.000 0.833 223 Q CB -0.165 28.487 28.738 -0.142 0.000 0.895 223 Q HN 0.542 nan 8.270 nan 0.000 0.427 224 K N 0.315 120.692 120.400 -0.037 0.000 1.991 224 K HA -0.149 4.171 4.320 0.000 0.000 0.212 224 K C 2.035 178.630 176.600 -0.009 0.000 1.049 224 K CA 1.150 57.434 56.287 -0.004 0.000 0.932 224 K CB -0.139 32.379 32.500 0.030 0.000 0.717 224 K HN 0.041 nan 8.250 nan 0.000 0.441 225 L N 0.737 121.962 121.223 0.004 0.000 2.492 225 L HA 0.008 4.348 4.340 0.000 0.000 0.223 225 L C 1.124 177.948 176.870 -0.077 0.000 1.132 225 L CA 0.947 55.793 54.840 0.011 0.000 0.850 225 L CB -0.080 42.071 42.059 0.154 0.000 0.966 225 L HN 0.190 nan 8.230 nan 0.000 0.454 226 S N -1.185 114.434 115.700 -0.134 0.000 1.703 226 S HA -0.285 4.185 4.470 0.000 0.000 0.232 226 S C 0.551 175.018 174.600 -0.222 0.000 0.865 226 S CA 2.132 60.242 58.200 -0.150 0.000 1.462 226 S CB -0.935 62.208 63.200 -0.096 0.000 1.879 226 S HN 0.678 nan 8.310 nan 0.000 0.532 227 K N -0.291 119.963 120.400 -0.244 0.000 2.578 227 K HA 0.713 5.033 4.320 0.000 0.000 0.287 227 K C -1.564 174.917 176.600 -0.198 0.000 1.010 227 K CA -1.024 55.080 56.287 -0.305 0.000 0.889 227 K CB 0.818 33.250 32.500 -0.112 0.000 1.514 227 K HN 0.067 nan 8.250 nan 0.000 0.424 228 F N 1.188 121.180 119.950 0.070 0.000 2.483 228 F HA 0.293 4.820 4.527 -0.000 0.000 0.329 228 F C 0.389 176.233 175.800 0.073 0.000 1.064 228 F CA -0.904 57.128 58.000 0.053 0.000 0.986 228 F CB 1.059 40.096 39.000 0.062 0.000 1.218 228 F HN 0.731 nan 8.300 nan 0.000 0.484 229 D N -0.349 120.201 120.400 0.249 0.000 2.433 229 D HA 0.126 4.766 4.640 0.000 0.000 0.255 229 D C 0.560 176.967 176.300 0.178 0.000 1.226 229 D CA -0.281 53.813 54.000 0.155 0.000 1.015 229 D CB 0.391 41.230 40.800 0.065 0.000 1.091 229 D HN 0.631 nan 8.370 nan 0.000 0.527 230 E N -1.065 119.231 120.200 0.159 0.000 2.106 230 E HA -0.192 4.158 4.350 0.000 0.000 0.192 230 E C 1.963 178.506 176.600 -0.095 0.000 0.984 230 E CA 1.073 57.574 56.400 0.168 0.000 0.806 230 E CB 0.017 29.830 29.700 0.189 0.000 0.750 230 E HN 0.502 nan 8.360 nan 0.000 0.458 231 Q N 0.714 120.440 119.800 -0.123 0.000 2.123 231 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 231 Q C 2.073 177.927 176.000 -0.244 0.000 0.966 231 Q CA 1.070 56.748 55.803 -0.207 0.000 0.845 231 Q CB -0.454 28.183 28.738 -0.168 0.000 0.907 231 Q HN 0.183 nan 8.270 nan 0.000 0.439 232 R N 0.862 121.217 120.500 -0.243 0.000 2.075 232 R HA -0.067 4.273 4.340 0.000 0.000 0.232 232 R C 2.022 178.075 176.300 -0.412 0.000 1.126 232 R CA 1.750 57.571 56.100 -0.466 0.000 0.963 232 R CB -0.106 29.897 30.300 -0.495 0.000 0.858 232 R HN 0.277 nan 8.270 nan 0.000 0.435 233 T N 0.892 115.441 114.554 -0.009 0.000 2.674 233 T HA -0.114 4.236 4.350 0.000 0.000 0.265 233 T C 1.867 176.723 174.700 0.261 0.000 1.039 233 T CA 1.461 63.772 62.100 0.351 0.000 1.150 233 T CB -0.402 68.821 68.868 0.592 0.000 0.864 233 T HN 0.455 nan 8.240 nan 0.000 0.427 234 A N 1.435 124.229 122.820 -0.044 0.000 1.873 234 A HA -0.195 4.125 4.320 0.000 0.000 0.218 234 A C 2.573 180.112 177.584 -0.076 0.000 1.193 234 A CA 2.426 54.323 52.037 -0.234 0.000 0.629 234 A CB -1.472 17.140 19.000 -0.646 0.000 0.826 234 A HN 0.489 nan 8.150 nan 0.000 0.447 235 T N -1.114 113.349 114.554 -0.153 0.000 2.652 235 T HA -0.178 4.172 4.350 0.000 0.000 0.267 235 T C 1.790 176.492 174.700 0.003 0.000 1.039 235 T CA 1.842 63.862 62.100 -0.133 0.000 1.153 235 T CB -0.504 68.208 68.868 -0.260 0.000 0.863 235 T HN 0.490 nan 8.240 nan 0.000 0.428 236 Y N 1.178 121.490 120.300 0.020 0.000 2.151 236 Y HA -0.092 4.458 4.550 0.000 0.000 0.284 236 Y C 2.410 178.427 175.900 0.194 0.000 1.166 236 Y CA -0.034 58.124 58.100 0.097 0.000 1.163 236 Y CB -0.768 37.763 38.460 0.117 0.000 0.974 236 Y HN 0.190 nan 8.280 nan 0.000 0.511 237 I N -0.837 119.966 120.570 0.389 0.000 2.315 237 I HA -0.245 3.925 4.170 0.000 0.000 0.248 237 I C 2.167 178.395 176.117 0.186 0.000 1.117 237 I CA 1.467 62.938 61.300 0.286 0.000 1.404 237 I CB -1.658 36.519 38.000 0.294 0.000 1.071 237 I HN 0.196 nan 8.210 nan 0.000 0.419 238 T N 0.865 115.505 114.554 0.143 0.000 2.652 238 T HA -0.205 4.145 4.350 0.000 0.000 0.267 238 T C 1.818 176.585 174.700 0.112 0.000 1.039 238 T CA 1.628 63.788 62.100 0.100 0.000 1.153 238 T CB -0.200 68.700 68.868 0.053 0.000 0.863 238 T HN 0.411 nan 8.240 nan 0.000 0.428 239 E N 0.531 120.810 120.200 0.131 0.000 2.077 239 E HA -0.048 4.302 4.350 0.000 0.000 0.193 239 E C 2.277 178.967 176.600 0.149 0.000 0.989 239 E CA 0.781 57.265 56.400 0.141 0.000 0.800 239 E CB -0.293 29.498 29.700 0.151 0.000 0.746 239 E HN 0.336 nan 8.360 nan 0.000 0.452 240 L N 0.632 121.950 121.223 0.159 0.000 2.042 240 L HA -0.239 4.101 4.340 0.000 0.000 0.210 240 L C 2.469 179.391 176.870 0.087 0.000 1.076 240 L CA 1.272 56.190 54.840 0.130 0.000 0.749 240 L CB -0.329 41.819 42.059 0.148 0.000 0.893 240 L HN 0.155 nan 8.230 nan 0.000 0.432 241 A N -0.128 122.743 122.820 0.085 0.000 1.902 241 A HA -0.248 4.072 4.320 0.000 0.000 0.217 241 A C 2.002 179.594 177.584 0.015 0.000 1.181 241 A CA 2.229 54.291 52.037 0.042 0.000 0.623 241 A CB -0.823 18.214 19.000 0.062 0.000 0.818 241 A HN 0.543 nan 8.150 nan 0.000 0.443 242 N N 0.056 118.795 118.700 0.066 0.000 2.120 242 N HA -0.050 4.690 4.740 0.000 0.000 0.188 242 N C 1.979 177.448 175.510 -0.070 0.000 1.024 242 N CA 1.180 54.281 53.050 0.086 0.000 0.852 242 N CB -0.279 38.344 38.487 0.227 0.000 1.003 242 N HN 0.487 nan 8.380 nan 0.000 0.424 243 A N 1.193 123.982 122.820 -0.052 0.000 1.883 243 A HA -0.134 4.186 4.320 0.000 0.000 0.217 243 A C 2.148 179.658 177.584 -0.125 0.000 1.186 243 A CA 1.224 53.138 52.037 -0.205 0.000 0.624 243 A CB -0.880 18.149 19.000 0.048 0.000 0.822 243 A HN 0.189 nan 8.150 nan 0.000 0.444 244 L N -0.758 120.421 121.223 -0.073 0.000 2.083 244 L HA -0.150 4.190 4.340 0.000 0.000 0.209 244 L C 2.919 179.568 176.870 -0.368 0.000 1.083 244 L CA 1.445 56.192 54.840 -0.155 0.000 0.752 244 L CB -0.428 41.530 42.059 -0.168 0.000 0.899 244 L HN 0.505 nan 8.230 nan 0.000 0.433 245 S N -0.777 114.761 115.700 -0.270 0.000 2.368 245 S HA -0.280 4.190 4.470 0.000 0.000 0.225 245 S C 2.098 176.660 174.600 -0.063 0.000 1.030 245 S CA 1.335 59.418 58.200 -0.195 0.000 0.999 245 S CB -0.378 62.782 63.200 -0.067 0.000 0.844 245 S HN 0.495 nan 8.310 nan 0.000 0.459 246 Y N 1.204 121.387 120.300 -0.196 0.000 2.181 246 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 246 Y C 2.585 178.439 175.900 -0.077 0.000 1.146 246 Y CA 1.588 59.593 58.100 -0.157 0.000 1.164 246 Y CB -0.842 37.396 38.460 -0.370 0.000 0.982 246 Y HN 0.398 nan 8.280 nan 0.000 0.515 247 C N 0.006 119.296 119.300 -0.017 0.000 2.425 247 C HA -0.182 4.278 4.460 0.000 0.000 0.277 247 C C 2.470 177.478 174.990 0.030 0.000 1.280 247 C CA 1.373 60.377 59.018 -0.024 0.000 1.744 247 C CB -1.434 26.319 27.740 0.023 0.000 1.989 247 C HN 0.628 nan 8.230 nan 0.000 0.491 248 H N 1.295 120.295 119.070 -0.117 0.000 2.389 248 H HA -0.072 4.484 4.556 0.000 0.000 0.299 248 H C 2.531 177.791 175.328 -0.112 0.000 1.081 248 H CA 1.950 57.944 56.048 -0.091 0.000 1.345 248 H CB -0.654 29.082 29.762 -0.043 0.000 1.393 248 H HN 0.605 nan 8.280 nan 0.000 0.520 249 S N 0.011 115.702 115.700 -0.015 0.000 2.423 249 S HA -0.080 4.390 4.470 0.000 0.000 0.231 249 S C 1.596 176.106 174.600 -0.150 0.000 1.014 249 S CA 0.996 59.144 58.200 -0.087 0.000 0.965 249 S CB 0.066 63.198 63.200 -0.112 0.000 0.785 249 S HN 0.092 nan 8.310 nan 0.000 0.495 250 K N 0.929 121.192 120.400 -0.229 0.000 2.500 250 K HA 0.325 4.646 4.320 0.000 0.000 0.206 250 K C -0.104 176.418 176.600 -0.130 0.000 1.034 250 K CA -0.245 55.921 56.287 -0.202 0.000 1.179 250 K CB 0.039 32.357 32.500 -0.302 0.000 0.884 250 K HN 0.124 nan 8.250 nan 0.000 0.493 251 R N -1.090 119.343 120.500 -0.111 0.000 3.531 251 R HA -0.130 4.210 4.340 0.000 0.000 0.280 251 R C -0.981 175.248 176.300 -0.118 0.000 1.130 251 R CA 0.414 56.449 56.100 -0.107 0.000 0.757 251 R CB -3.100 27.146 30.300 -0.090 0.000 1.218 251 R HN -0.013 nan 8.270 nan 0.000 0.454 252 V N 1.671 121.510 119.914 -0.125 0.000 2.378 252 V HA 0.470 4.590 4.120 0.000 0.000 0.288 252 V C 0.382 176.378 176.094 -0.165 0.000 1.016 252 V CA -0.682 61.528 62.300 -0.149 0.000 0.840 252 V CB 1.894 33.616 31.823 -0.169 0.000 0.994 252 V HN 0.109 nan 8.190 nan 0.000 0.431 253 I N 4.121 124.596 120.570 -0.158 0.000 2.405 253 I HA 0.375 4.545 4.170 0.000 0.000 0.280 253 I C 0.176 176.276 176.117 -0.029 0.000 1.027 253 I CA -0.202 61.036 61.300 -0.103 0.000 1.161 253 I CB 0.819 38.769 38.000 -0.085 0.000 1.300 253 I HN 0.561 nan 8.210 nan 0.000 0.463 254 H N 4.781 123.891 119.070 0.066 0.000 2.886 254 H HA 0.161 4.717 4.556 0.000 0.000 0.329 254 H C 1.245 176.594 175.328 0.036 0.000 1.044 254 H CA -0.117 55.957 56.048 0.045 0.000 1.456 254 H CB 1.311 31.104 29.762 0.051 0.000 1.464 254 H HN 0.434 nan 8.280 nan 0.000 0.573 255 R N 2.205 122.791 120.500 0.142 0.000 2.127 255 R HA -0.037 4.304 4.340 0.000 0.000 0.217 255 R C -0.469 175.850 176.300 0.031 0.000 1.074 255 R CA 1.066 57.189 56.100 0.039 0.000 0.991 255 R CB 0.404 30.699 30.300 -0.007 0.000 0.895 255 R HN 0.665 nan 8.270 nan 0.000 0.450 256 D N -0.437 119.985 120.400 0.037 0.000 2.819 256 D HA 0.343 4.983 4.640 0.000 0.000 0.232 256 D C -1.054 175.224 176.300 -0.037 0.000 1.160 256 D CA -0.513 53.496 54.000 0.015 0.000 0.858 256 D CB 1.878 42.675 40.800 -0.006 0.000 1.610 256 D HN 0.094 nan 8.370 nan 0.000 0.481 257 I N 3.069 123.608 120.570 -0.051 0.000 2.796 257 I HA 0.159 4.330 4.170 0.000 0.000 0.277 257 I C -0.010 175.981 176.117 -0.209 0.000 1.331 257 I CA -0.558 60.683 61.300 -0.099 0.000 0.983 257 I CB 0.889 38.882 38.000 -0.012 0.000 1.410 257 I HN -0.060 nan 8.210 nan 0.000 0.561 258 K N 3.609 123.797 120.400 -0.353 0.000 2.090 258 K HA 0.429 4.750 4.320 0.000 0.000 0.249 258 K C -1.792 174.678 176.600 -0.218 0.000 0.995 258 K CA -1.613 54.313 56.287 -0.601 0.000 0.914 258 K CB 0.937 32.997 32.500 -0.733 0.000 1.057 258 K HN -0.047 nan 8.250 nan 0.000 0.462 259 P HA -0.222 nan 4.420 nan 0.000 0.219 259 P C 0.633 178.000 177.300 0.111 0.000 1.146 259 P CA 1.217 64.391 63.100 0.123 0.000 0.808 259 P CB 0.111 31.967 31.700 0.259 0.000 0.779 260 E N -1.189 119.039 120.200 0.047 0.000 2.482 260 E HA -0.064 4.286 4.350 0.000 0.000 0.196 260 E C 0.699 177.251 176.600 -0.080 0.000 1.047 260 E CA 0.721 57.090 56.400 -0.052 0.000 0.869 260 E CB -0.687 28.887 29.700 -0.209 0.000 0.836 260 E HN 0.283 nan 8.360 nan 0.000 0.520 261 N N 0.594 119.242 118.700 -0.088 0.000 2.282 261 N HA 0.167 4.907 4.740 0.000 0.000 0.185 261 N C 0.246 175.707 175.510 -0.081 0.000 1.099 261 N CA 0.135 53.124 53.050 -0.101 0.000 0.878 261 N CB 0.625 39.026 38.487 -0.142 0.000 0.993 261 N HN 0.158 nan 8.380 nan 0.000 0.481 262 L N 1.406 122.599 121.223 -0.051 0.000 2.305 262 L HA 0.413 4.753 4.340 0.000 0.000 0.281 262 L C -0.093 176.748 176.870 -0.049 0.000 1.085 262 L CA -0.289 54.525 54.840 -0.042 0.000 0.813 262 L CB 1.042 43.092 42.059 -0.015 0.000 1.157 262 L HN -0.180 nan 8.230 nan 0.000 0.436 263 L N 3.749 124.937 121.223 -0.059 0.000 2.279 263 L HA 0.647 4.987 4.340 0.000 0.000 0.262 263 L C -0.790 176.037 176.870 -0.072 0.000 1.019 263 L CA -0.738 54.062 54.840 -0.067 0.000 0.823 263 L CB 2.274 44.292 42.059 -0.069 0.000 1.358 263 L HN 0.418 nan 8.230 nan 0.000 0.432 264 L N 0.250 121.427 121.223 -0.078 0.000 2.365 264 L HA 0.651 4.992 4.340 0.000 0.000 0.273 264 L C 0.350 177.173 176.870 -0.077 0.000 1.000 264 L CA -0.549 54.256 54.840 -0.057 0.000 0.819 264 L CB 1.836 43.869 42.059 -0.043 0.000 1.284 264 L HN 0.648 nan 8.230 nan 0.000 0.418 265 G N 0.054 108.823 108.800 -0.050 0.000 2.588 265 G HA2 0.277 4.237 3.960 0.000 0.000 0.281 265 G HA3 0.277 4.237 3.960 0.000 0.000 0.281 265 G C 0.968 175.837 174.900 -0.052 0.000 1.236 265 G CA 0.209 45.273 45.100 -0.059 0.000 0.969 265 G HN 0.734 nan 8.290 nan 0.000 0.504 266 S N -0.736 114.940 115.700 -0.041 0.000 2.399 266 S HA -0.072 4.398 4.470 0.000 0.000 0.231 266 S C 2.258 176.848 174.600 -0.016 0.000 1.022 266 S CA 1.457 59.643 58.200 -0.023 0.000 0.983 266 S CB -0.333 62.869 63.200 0.003 0.000 0.803 266 S HN 1.022 nan 8.310 nan 0.000 0.480 267 A N 0.755 123.567 122.820 -0.014 0.000 2.235 267 A HA 0.522 4.842 4.320 0.000 0.000 0.208 267 A C 1.827 179.395 177.584 -0.027 0.000 1.172 267 A CA 0.720 52.747 52.037 -0.018 0.000 0.786 267 A CB -1.244 17.747 19.000 -0.015 0.000 0.804 267 A HN 1.565 nan 8.150 nan 0.000 0.479 268 G N -0.257 108.529 108.800 -0.023 0.000 2.175 268 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 268 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 268 G C 0.050 174.961 174.900 0.017 0.000 0.982 268 G CA 0.254 45.343 45.100 -0.020 0.000 0.641 268 G HN 0.929 nan 8.290 nan 0.000 0.527 269 E N 1.798 122.008 120.200 0.016 0.000 2.366 269 E HA 0.454 4.804 4.350 0.000 0.000 0.266 269 E C 0.430 177.074 176.600 0.074 0.000 1.051 269 E CA -0.868 55.559 56.400 0.046 0.000 0.884 269 E CB 1.438 31.148 29.700 0.016 0.000 1.006 269 E HN 0.314 nan 8.360 nan 0.000 0.417 270 L N 2.081 123.382 121.223 0.129 0.000 2.456 270 L HA 0.185 4.525 4.340 0.000 0.000 0.272 270 L C -0.359 176.540 176.870 0.050 0.000 1.189 270 L CA 0.588 55.476 54.840 0.079 0.000 0.846 270 L CB -0.058 42.086 42.059 0.141 0.000 1.111 270 L HN 0.645 nan 8.230 nan 0.000 0.475 271 K N 6.167 126.576 120.400 0.016 0.000 2.535 271 K HA 0.472 4.792 4.320 0.000 0.000 0.250 271 K C -0.986 175.619 176.600 0.008 0.000 0.948 271 K CA -0.657 55.643 56.287 0.022 0.000 0.796 271 K CB 2.218 34.720 32.500 0.003 0.000 1.216 271 K HN 0.515 nan 8.250 nan 0.000 0.432 272 I N 1.617 122.205 120.570 0.030 0.000 2.474 272 I HA 0.271 4.441 4.170 0.000 0.000 0.287 272 I C 0.566 176.667 176.117 -0.027 0.000 1.048 272 I CA -0.073 61.223 61.300 -0.006 0.000 1.383 272 I CB 1.316 39.341 38.000 0.042 0.000 1.412 272 I HN 0.761 nan 8.210 nan 0.000 0.531 273 A N 4.234 126.999 122.820 -0.091 0.000 2.958 273 A HA 0.272 4.592 4.320 0.000 0.000 0.214 273 A C -0.421 177.093 177.584 -0.116 0.000 0.902 273 A CA -0.638 51.354 52.037 -0.074 0.000 1.136 273 A CB -0.395 18.575 19.000 -0.050 0.000 1.250 273 A HN 0.827 nan 8.150 nan 0.000 0.497 293 L N 2.887 124.172 121.223 0.102 0.000 2.693 293 L HA 0.335 4.675 4.340 0.000 0.000 0.235 293 L C 1.691 178.580 176.870 0.032 0.000 1.127 293 L CA -0.215 54.648 54.840 0.039 0.000 0.914 293 L CB -0.119 41.895 42.059 -0.074 0.000 1.193 293 L HN 0.519 nan 8.230 nan 0.000 0.502 294 D N 1.059 121.477 120.400 0.031 0.000 2.133 294 D HA -0.243 4.397 4.640 0.000 0.000 0.192 294 D C 1.423 177.642 176.300 -0.135 0.000 1.001 294 D CA 2.093 56.035 54.000 -0.096 0.000 0.844 294 D CB -0.181 40.477 40.800 -0.236 0.000 0.944 294 D HN 0.362 nan 8.370 nan 0.000 0.447 295 Y N -0.242 120.132 120.300 0.125 0.000 2.466 295 Y HA 0.260 4.810 4.550 0.000 0.000 0.272 295 Y C 0.537 176.548 175.900 0.184 0.000 1.169 295 Y CA -0.369 57.826 58.100 0.158 0.000 1.285 295 Y CB 0.085 38.606 38.460 0.101 0.000 1.078 295 Y HN -0.117 nan 8.280 nan 0.000 0.523 296 L N 3.313 124.650 121.223 0.191 0.000 2.417 296 L HA 0.248 4.588 4.340 0.000 0.000 0.268 296 L C -2.140 174.623 176.870 -0.178 0.000 1.158 296 L CA -1.981 52.871 54.840 0.021 0.000 0.819 296 L CB 0.619 42.651 42.059 -0.045 0.000 1.112 296 L HN -0.116 nan 8.230 nan 0.000 0.458 297 P HA 0.292 nan 4.420 nan 0.000 0.285 297 P C -2.474 174.278 177.300 -0.913 0.000 1.269 297 P CA -2.065 60.254 63.100 -1.302 0.000 0.844 297 P CB 0.912 31.980 31.700 -1.053 0.000 1.094 298 P HA -0.168 nan 4.420 nan 0.000 0.218 298 P C 1.114 178.136 177.300 -0.462 0.000 1.148 298 P CA 1.607 64.288 63.100 -0.698 0.000 0.822 298 P CB -0.035 31.208 31.700 -0.762 0.000 0.784 299 E N -0.973 118.960 120.200 -0.444 0.000 2.077 299 E HA -0.144 4.206 4.350 0.000 0.000 0.193 299 E C 2.050 178.549 176.600 -0.168 0.000 0.989 299 E CA 1.342 57.591 56.400 -0.253 0.000 0.800 299 E CB -0.797 28.797 29.700 -0.178 0.000 0.746 299 E HN 0.269 nan 8.360 nan 0.000 0.452 300 M N 0.314 119.782 119.600 -0.220 0.000 2.123 300 M HA -0.012 4.468 4.480 0.000 0.000 0.263 300 M C 2.603 178.845 176.300 -0.097 0.000 1.069 300 M CA 1.221 56.420 55.300 -0.169 0.000 1.133 300 M CB -0.530 31.919 32.600 -0.251 0.000 1.356 300 M HN 0.193 nan 8.290 nan 0.000 0.415 301 I N -1.347 119.158 120.570 -0.109 0.000 2.493 301 I HA -0.160 4.010 4.170 0.000 0.000 0.254 301 I C 1.224 177.430 176.117 0.148 0.000 1.160 301 I CA 1.584 62.901 61.300 0.029 0.000 1.445 301 I CB -0.563 37.465 38.000 0.045 0.000 1.086 301 I HN 0.273 nan 8.210 nan 0.000 0.433 302 E N 1.363 121.591 120.200 0.047 0.000 2.502 302 E HA 0.152 4.502 4.350 0.000 0.000 0.194 302 E C 1.437 178.061 176.600 0.039 0.000 1.062 302 E CA 0.528 56.978 56.400 0.083 0.000 0.867 302 E CB 0.204 29.909 29.700 0.009 0.000 0.888 302 E HN 0.772 nan 8.360 nan 0.000 0.510 303 G N 1.757 110.565 108.800 0.013 0.000 2.143 303 G HA2 -0.301 3.659 3.960 0.000 0.000 0.249 303 G HA3 -0.301 3.659 3.960 0.000 0.000 0.249 303 G C 0.247 175.151 174.900 0.007 0.000 0.981 303 G CA 0.017 45.124 45.100 0.011 0.000 0.665 303 G HN 0.090 nan 8.290 nan 0.000 0.528 304 R N -0.387 120.109 120.500 -0.006 0.000 2.637 304 R HA 0.691 5.032 4.340 0.000 0.000 0.269 304 R C 1.398 177.710 176.300 0.020 0.000 1.089 304 R CA -0.242 55.853 56.100 -0.007 0.000 1.177 304 R CB 0.215 30.495 30.300 -0.034 0.000 1.091 304 R HN 0.350 nan 8.270 nan 0.000 0.540 305 M N 3.226 122.826 119.600 0.000 0.000 2.245 305 M HA 0.093 4.573 4.480 0.000 0.000 0.344 305 M C 0.271 176.568 176.300 -0.005 0.000 1.170 305 M CA 0.562 55.850 55.300 -0.021 0.000 1.135 305 M CB 0.517 33.079 32.600 -0.064 0.000 1.574 305 M HN 0.657 nan 8.290 nan 0.000 0.452 306 H N -0.328 118.702 119.070 -0.066 0.000 2.824 306 H HA 0.701 5.257 4.556 0.000 0.000 0.345 306 H C -1.611 173.676 175.328 -0.068 0.000 1.252 306 H CA -0.892 55.110 56.048 -0.077 0.000 1.246 306 H CB 2.010 31.721 29.762 -0.086 0.000 1.908 306 H HN 0.529 nan 8.280 nan 0.000 0.601 307 D N -1.352 119.081 120.400 0.055 0.000 2.664 307 D HA 0.113 4.754 4.640 0.000 0.000 0.292 307 D C 0.562 176.869 176.300 0.012 0.000 1.214 307 D CA -0.478 53.505 54.000 -0.029 0.000 0.932 307 D CB 1.907 42.693 40.800 -0.023 0.000 1.420 307 D HN 0.670 nan 8.370 nan 0.000 0.471 308 E N 0.033 120.187 120.200 -0.077 0.000 2.130 308 E HA -0.184 4.166 4.350 0.000 0.000 0.196 308 E C 1.389 178.026 176.600 0.061 0.000 0.998 308 E CA 1.105 57.419 56.400 -0.142 0.000 0.806 308 E CB 0.088 29.612 29.700 -0.294 0.000 0.738 308 E HN 0.226 nan 8.360 nan 0.000 0.459 309 K N 0.756 121.199 120.400 0.072 0.000 2.286 309 K HA -0.151 4.169 4.320 0.000 0.000 0.203 309 K C 2.242 178.922 176.600 0.135 0.000 1.045 309 K CA 1.316 57.669 56.287 0.110 0.000 0.935 309 K CB -0.816 31.728 32.500 0.073 0.000 0.737 309 K HN 0.365 nan 8.250 nan 0.000 0.460 310 V N -0.396 119.582 119.914 0.107 0.000 2.380 310 V HA -0.247 3.873 4.120 0.000 0.000 0.251 310 V C 1.661 177.872 176.094 0.194 0.000 1.063 310 V CA 2.054 64.412 62.300 0.096 0.000 1.055 310 V CB -0.354 31.485 31.823 0.027 0.000 0.657 310 V HN 0.068 nan 8.190 nan 0.000 0.455 311 D N 0.219 120.740 120.400 0.201 0.000 2.183 311 D HA -0.006 4.634 4.640 0.000 0.000 0.203 311 D C 2.223 178.641 176.300 0.196 0.000 0.969 311 D CA 1.051 55.182 54.000 0.220 0.000 0.842 311 D CB -0.073 40.898 40.800 0.284 0.000 0.957 311 D HN 0.363 nan 8.370 nan 0.000 0.484 312 L N 0.357 121.699 121.223 0.199 0.000 2.083 312 L HA -0.145 4.196 4.340 0.000 0.000 0.209 312 L C 2.288 179.252 176.870 0.155 0.000 1.083 312 L CA 1.058 55.989 54.840 0.153 0.000 0.752 312 L CB -1.049 41.098 42.059 0.147 0.000 0.899 312 L HN 0.351 nan 8.230 nan 0.000 0.433 313 W N 0.899 122.214 121.300 0.024 0.000 2.379 313 W HA -0.183 4.477 4.660 0.000 0.000 0.307 313 W C 2.396 178.920 176.519 0.008 0.000 1.200 313 W CA 1.517 58.863 57.345 0.001 0.000 1.297 313 W CB -0.271 29.177 29.460 -0.020 0.000 1.140 313 W HN 0.105 nan 8.180 nan 0.000 0.507 314 S N 1.481 117.347 115.700 0.277 0.000 2.374 314 S HA -0.240 4.231 4.470 0.000 0.000 0.227 314 S C 1.733 176.338 174.600 0.009 0.000 1.037 314 S CA 1.682 59.985 58.200 0.171 0.000 1.024 314 S CB -0.744 62.569 63.200 0.188 0.000 0.861 314 S HN 0.198 nan 8.310 nan 0.000 0.456 315 L N 1.503 122.729 121.223 0.005 0.000 2.093 315 L HA 0.049 4.389 4.340 0.000 0.000 0.208 315 L C 2.293 179.090 176.870 -0.122 0.000 1.085 315 L CA 1.587 56.405 54.840 -0.037 0.000 0.755 315 L CB -1.224 40.845 42.059 0.016 0.000 0.904 315 L HN 0.336 nan 8.230 nan 0.000 0.435 316 G N -1.543 107.144 108.800 -0.188 0.000 2.414 316 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 316 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 316 G C 1.586 176.259 174.900 -0.378 0.000 1.188 316 G CA 0.895 45.821 45.100 -0.290 0.000 0.783 316 G HN 0.252 nan 8.290 nan 0.000 0.537 317 V N 0.548 120.170 119.914 -0.486 0.000 2.332 317 V HA -0.147 3.973 4.120 0.000 0.000 0.248 317 V C 2.795 178.749 176.094 -0.233 0.000 1.055 317 V CA 1.463 63.511 62.300 -0.419 0.000 1.038 317 V CB -0.404 31.253 31.823 -0.277 0.000 0.651 317 V HN 0.255 nan 8.190 nan 0.000 0.450 318 L N -0.675 120.415 121.223 -0.221 0.000 2.056 318 L HA -0.124 4.216 4.340 0.000 0.000 0.207 318 L C 2.516 178.981 176.870 -0.676 0.000 1.078 318 L CA 1.966 56.565 54.840 -0.402 0.000 0.749 318 L CB -1.135 40.685 42.059 -0.399 0.000 0.901 318 L HN 0.494 nan 8.230 nan 0.000 0.433 319 C N -1.350 117.717 119.300 -0.388 0.000 2.413 319 C HA -0.278 4.182 4.460 0.000 0.000 0.276 319 C C 2.846 177.813 174.990 -0.038 0.000 1.236 319 C CA 1.096 60.009 59.018 -0.175 0.000 1.735 319 C CB -0.936 26.777 27.740 -0.045 0.000 2.031 319 C HN 0.642 nan 8.230 nan 0.000 0.474 320 Y N 1.252 121.444 120.300 -0.181 0.000 2.097 320 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 320 Y C 2.512 178.371 175.900 -0.069 0.000 1.152 320 Y CA 2.510 60.535 58.100 -0.125 0.000 1.136 320 Y CB -0.542 37.743 38.460 -0.292 0.000 0.975 320 Y HN 0.493 nan 8.280 nan 0.000 0.498 321 E N -0.574 119.715 120.200 0.148 0.000 2.118 321 E HA -0.217 4.133 4.350 0.000 0.000 0.195 321 E C 1.911 178.639 176.600 0.213 0.000 0.992 321 E CA 1.540 58.031 56.400 0.150 0.000 0.804 321 E CB -0.294 29.478 29.700 0.119 0.000 0.741 321 E HN 0.458 nan 8.360 nan 0.000 0.458 322 F N 0.589 120.604 119.950 0.108 0.000 2.102 322 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 322 F C 2.189 178.046 175.800 0.096 0.000 1.105 322 F CA 0.864 58.953 58.000 0.147 0.000 1.239 322 F CB -0.918 38.335 39.000 0.422 0.000 0.991 322 F HN 0.088 nan 8.300 nan 0.000 0.474 323 L N -0.375 121.034 121.223 0.310 0.000 2.156 323 L HA -0.090 4.250 4.340 0.000 0.000 0.208 323 L C 2.218 179.213 176.870 0.209 0.000 1.095 323 L CA 1.118 56.105 54.840 0.245 0.000 0.770 323 L CB -0.488 41.674 42.059 0.171 0.000 0.914 323 L HN 0.151 nan 8.230 nan 0.000 0.439 324 V N -3.806 116.139 119.914 0.052 0.000 3.635 324 V HA 0.490 4.610 4.120 0.000 0.000 0.266 324 V C 1.276 177.414 176.094 0.073 0.000 1.316 324 V CA 0.653 63.015 62.300 0.103 0.000 1.060 324 V CB 0.576 32.276 31.823 -0.206 0.000 0.820 324 V HN 0.456 nan 8.190 nan 0.000 0.447 325 G N 1.149 109.962 108.800 0.022 0.000 2.176 325 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 325 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 325 G C 0.106 175.011 174.900 0.009 0.000 0.986 325 G CA 0.358 45.443 45.100 -0.025 0.000 0.643 325 G HN 1.061 nan 8.290 nan 0.000 0.522 326 K N -0.370 120.070 120.400 0.066 0.000 2.532 326 K HA 0.700 5.020 4.320 0.000 0.000 0.265 326 K C -3.362 173.310 176.600 0.120 0.000 0.948 326 K CA -2.213 54.117 56.287 0.072 0.000 0.842 326 K CB 3.070 35.601 32.500 0.052 0.000 1.392 326 K HN 0.014 nan 8.250 nan 0.000 0.436 327 P HA 0.098 nan 4.420 nan 0.000 0.272 327 P C -2.010 175.045 177.300 -0.408 0.000 1.223 327 P CA -1.297 61.701 63.100 -0.170 0.000 0.784 327 P CB 0.364 31.874 31.700 -0.317 0.000 0.923 328 P HA -0.017 nan 4.420 nan 0.000 0.226 328 P C 0.272 176.891 177.300 -1.135 0.000 1.153 328 P CA 1.273 63.387 63.100 -1.643 0.000 0.777 328 P CB -0.079 30.096 31.700 -2.543 0.000 0.794 329 F N -0.353 119.369 119.950 -0.380 0.000 2.735 329 F HA 0.330 4.857 4.527 0.000 0.000 0.304 329 F C 0.988 176.694 175.800 -0.157 0.000 1.119 329 F CA -1.373 56.494 58.000 -0.221 0.000 1.280 329 F CB -0.437 38.454 39.000 -0.180 0.000 0.994 329 F HN -0.149 nan 8.300 nan 0.000 0.520 330 E N 1.685 121.851 120.200 -0.056 0.000 2.442 330 E HA 0.422 4.772 4.350 0.000 0.000 0.262 330 E C -0.073 176.532 176.600 0.009 0.000 1.004 330 E CA 0.175 56.560 56.400 -0.025 0.000 0.928 330 E CB 0.703 30.381 29.700 -0.037 0.000 0.937 330 E HN 0.353 nan 8.360 nan 0.000 0.446 331 A N 3.728 126.561 122.820 0.021 0.000 2.515 331 A HA 0.271 4.591 4.320 0.000 0.000 0.299 331 A C -0.044 177.561 177.584 0.035 0.000 1.179 331 A CA -0.587 51.468 52.037 0.029 0.000 0.656 331 A CB 1.030 20.051 19.000 0.035 0.000 1.306 331 A HN 0.785 nan 8.150 nan 0.000 0.459 332 N N -0.797 117.925 118.700 0.037 0.000 2.368 332 N HA 0.037 4.777 4.740 0.000 0.000 0.176 332 N C 0.337 175.879 175.510 0.054 0.000 1.021 332 N CA 1.581 54.655 53.050 0.041 0.000 0.888 332 N CB 0.349 38.856 38.487 0.033 0.000 0.995 332 N HN 0.876 nan 8.380 nan 0.000 0.437 333 T N -3.781 110.812 114.554 0.065 0.000 2.883 333 T HA 0.152 4.502 4.350 0.000 0.000 0.296 333 T C 0.545 175.324 174.700 0.132 0.000 1.117 333 T CA -0.799 61.359 62.100 0.097 0.000 1.006 333 T CB 1.449 70.371 68.868 0.089 0.000 1.191 333 T HN 0.069 nan 8.240 nan 0.000 0.508 334 Y N 1.335 121.652 120.300 0.027 0.000 2.193 334 Y HA -0.207 4.344 4.550 0.000 0.000 0.285 334 Y C 2.655 178.584 175.900 0.047 0.000 1.166 334 Y CA 2.221 60.340 58.100 0.032 0.000 1.181 334 Y CB -0.342 38.124 38.460 0.010 0.000 0.976 334 Y HN 0.790 nan 8.280 nan 0.000 0.520 335 Q N -0.136 119.768 119.800 0.173 0.000 2.014 335 Q HA -0.268 4.072 4.340 0.000 0.000 0.207 335 Q C 2.025 178.063 176.000 0.063 0.000 0.993 335 Q CA 2.182 58.044 55.803 0.099 0.000 0.850 335 Q CB -0.334 28.457 28.738 0.089 0.000 0.916 335 Q HN 0.463 nan 8.270 nan 0.000 0.417 336 E N 0.044 120.276 120.200 0.053 0.000 2.107 336 E HA -0.093 4.257 4.350 0.000 0.000 0.191 336 E C 2.095 178.705 176.600 0.015 0.000 0.982 336 E CA 1.461 57.883 56.400 0.037 0.000 0.809 336 E CB -0.108 29.614 29.700 0.036 0.000 0.756 336 E HN 0.282 nan 8.360 nan 0.000 0.459 337 T N 0.062 114.616 114.554 0.001 0.000 2.746 337 T HA -0.205 4.145 4.350 0.000 0.000 0.267 337 T C 1.574 176.220 174.700 -0.090 0.000 1.039 337 T CA 1.387 63.468 62.100 -0.031 0.000 1.142 337 T CB -0.512 68.335 68.868 -0.036 0.000 0.866 337 T HN 0.290 nan 8.240 nan 0.000 0.444 338 Y N 1.980 122.131 120.300 -0.248 0.000 2.145 338 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 338 Y C 2.339 178.130 175.900 -0.183 0.000 1.145 338 Y CA 1.385 59.324 58.100 -0.268 0.000 1.148 338 Y CB -0.091 38.176 38.460 -0.322 0.000 0.981 338 Y HN 0.055 nan 8.280 nan 0.000 0.507 339 K N -0.108 120.264 120.400 -0.046 0.000 1.991 339 K HA -0.188 4.132 4.320 0.000 0.000 0.212 339 K C 2.194 178.701 176.600 -0.156 0.000 1.049 339 K CA 1.796 58.027 56.287 -0.094 0.000 0.932 339 K CB -0.226 32.279 32.500 0.008 0.000 0.717 339 K HN 0.287 nan 8.250 nan 0.000 0.441 340 R N 0.544 120.988 120.500 -0.093 0.000 2.120 340 R HA -0.077 4.263 4.340 0.000 0.000 0.234 340 R C 2.314 178.485 176.300 -0.214 0.000 1.123 340 R CA 1.074 57.154 56.100 -0.033 0.000 0.975 340 R CB -0.371 29.981 30.300 0.087 0.000 0.866 340 R HN 0.272 nan 8.270 nan 0.000 0.446 341 I N -0.139 120.165 120.570 -0.444 0.000 2.162 341 I HA -0.241 3.929 4.170 0.000 0.000 0.238 341 I C 2.648 178.435 176.117 -0.550 0.000 1.076 341 I CA 1.126 61.944 61.300 -0.803 0.000 1.353 341 I CB -0.359 37.275 38.000 -0.610 0.000 1.063 341 I HN 0.091 nan 8.210 nan 0.000 0.408 342 S N 0.772 116.153 115.700 -0.532 0.000 2.383 342 S HA -0.148 4.322 4.470 0.000 0.000 0.229 342 S C 2.042 176.516 174.600 -0.211 0.000 1.030 342 S CA 1.342 59.283 58.200 -0.432 0.000 1.002 342 S CB -0.197 62.591 63.200 -0.687 0.000 0.829 342 S HN 0.303 nan 8.310 nan 0.000 0.467 343 R N 0.275 120.658 120.500 -0.195 0.000 2.313 343 R HA 0.172 4.512 4.340 0.000 0.000 0.199 343 R C 0.327 176.623 176.300 -0.007 0.000 0.958 343 R CA 0.468 56.501 56.100 -0.112 0.000 1.047 343 R CB -0.060 30.190 30.300 -0.084 0.000 0.955 343 R HN 0.282 nan 8.270 nan 0.000 0.481 344 V N 2.389 122.317 119.914 0.023 0.000 5.949 344 V HA -0.237 3.883 4.120 0.000 0.000 0.287 344 V C -0.475 175.869 176.094 0.418 0.000 0.603 344 V CA 1.240 63.702 62.300 0.269 0.000 0.608 344 V CB -1.774 30.268 31.823 0.366 0.000 0.259 344 V HN 0.432 nan 8.190 nan 0.000 0.742 345 E N 1.897 122.329 120.200 0.386 0.000 2.028 345 E HA 0.623 4.973 4.350 0.000 0.000 0.266 345 E C -0.217 176.592 176.600 0.348 0.000 0.962 345 E CA -0.327 56.223 56.400 0.251 0.000 0.784 345 E CB 0.904 30.671 29.700 0.113 0.000 1.114 345 E HN 0.704 nan 8.360 nan 0.000 0.414 346 F N -0.508 119.396 119.950 -0.077 0.000 2.626 346 F HA 0.721 5.248 4.527 0.000 0.000 0.311 346 F C -0.543 175.039 175.800 -0.364 0.000 1.088 346 F CA -1.001 56.778 58.000 -0.369 0.000 0.949 346 F CB 1.641 40.133 39.000 -0.846 0.000 1.322 346 F HN 0.092 nan 8.300 nan 0.000 0.461 347 T N -1.151 113.175 114.554 -0.380 0.000 2.896 347 T HA 0.703 5.053 4.350 0.000 0.000 0.297 347 T C -1.451 173.064 174.700 -0.307 0.000 1.108 347 T CA -0.701 61.170 62.100 -0.381 0.000 1.004 347 T CB 1.774 70.538 68.868 -0.174 0.000 1.159 347 T HN 0.509 nan 8.240 nan 0.000 0.499 348 F N 1.632 121.555 119.950 -0.046 0.000 2.420 348 F HA 0.579 5.106 4.527 0.000 0.000 0.342 348 F C -1.920 173.751 175.800 -0.215 0.000 1.113 348 F CA -2.114 55.823 58.000 -0.105 0.000 1.059 348 F CB 0.720 39.627 39.000 -0.153 0.000 1.128 348 F HN 0.422 nan 8.300 nan 0.000 0.475 349 P HA 0.058 nan 4.420 nan 0.000 0.270 349 P C -0.085 177.007 177.300 -0.347 0.000 1.227 349 P CA -0.021 62.879 63.100 -0.334 0.000 0.788 349 P CB 0.691 31.959 31.700 -0.720 0.000 0.926 350 D N -0.430 119.861 120.400 -0.182 0.000 2.310 350 D HA -0.096 4.544 4.640 0.000 0.000 0.212 350 D C 1.206 177.471 176.300 -0.058 0.000 0.965 350 D CA 0.916 54.868 54.000 -0.081 0.000 0.879 350 D CB -0.557 40.249 40.800 0.009 0.000 0.921 350 D HN 0.482 nan 8.370 nan 0.000 0.510 351 F N -0.769 119.178 119.950 -0.006 0.000 2.743 351 F HA 0.215 4.742 4.527 -0.000 0.000 0.297 351 F C 0.475 176.259 175.800 -0.027 0.000 1.131 351 F CA -0.416 57.578 58.000 -0.011 0.000 1.426 351 F CB -0.729 38.269 39.000 -0.004 0.000 1.116 351 F HN -0.319 nan 8.300 nan 0.000 0.583 352 V N 3.001 122.732 119.914 -0.305 0.000 2.508 352 V HA 0.154 4.274 4.120 0.000 0.000 0.281 352 V C 0.819 176.794 176.094 -0.198 0.000 1.041 352 V CA -0.369 61.797 62.300 -0.223 0.000 1.016 352 V CB 0.391 31.987 31.823 -0.377 0.000 0.984 352 V HN 0.487 nan 8.190 nan 0.000 0.478 353 T N 0.943 115.421 114.554 -0.127 0.000 2.868 353 T HA 0.158 4.508 4.350 0.000 0.000 0.292 353 T C 1.094 175.664 174.700 -0.217 0.000 1.028 353 T CA -0.211 61.831 62.100 -0.098 0.000 1.059 353 T CB 1.081 69.976 68.868 0.044 0.000 0.991 353 T HN 0.789 nan 8.240 nan 0.000 0.531 354 E N 1.467 121.583 120.200 -0.139 0.000 2.130 354 E HA -0.162 4.188 4.350 0.000 0.000 0.196 354 E C 2.179 178.683 176.600 -0.161 0.000 0.998 354 E CA 1.474 57.783 56.400 -0.151 0.000 0.806 354 E CB -0.849 28.808 29.700 -0.071 0.000 0.738 354 E HN 0.919 nan 8.360 nan 0.000 0.459 355 G N 0.626 109.362 108.800 -0.105 0.000 2.404 355 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 355 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 355 G C 1.662 176.296 174.900 -0.442 0.000 1.174 355 G CA 0.965 46.028 45.100 -0.061 0.000 0.780 355 G HN 0.418 nan 8.290 nan 0.000 0.537 356 A N 1.028 123.305 122.820 -0.904 0.000 1.883 356 A HA -0.096 4.224 4.320 0.000 0.000 0.217 356 A C 2.439 179.575 177.584 -0.746 0.000 1.186 356 A CA 1.892 53.198 52.037 -1.219 0.000 0.624 356 A CB -0.481 17.954 19.000 -0.941 0.000 0.822 356 A HN 0.371 nan 8.150 nan 0.000 0.444 357 R N -0.680 119.402 120.500 -0.696 0.000 2.091 357 R HA -0.163 4.177 4.340 0.000 0.000 0.238 357 R C 2.080 178.173 176.300 -0.345 0.000 1.136 357 R CA 1.472 57.091 56.100 -0.802 0.000 0.959 357 R CB -0.465 29.358 30.300 -0.793 0.000 0.856 357 R HN 0.626 nan 8.270 nan 0.000 0.437 358 D N 0.709 120.976 120.400 -0.221 0.000 2.104 358 D HA -0.168 4.472 4.640 0.000 0.000 0.194 358 D C 1.831 178.086 176.300 -0.075 0.000 0.994 358 D CA 1.071 55.048 54.000 -0.039 0.000 0.830 358 D CB 0.037 40.909 40.800 0.120 0.000 0.959 358 D HN 0.034 nan 8.370 nan 0.000 0.452 359 L N 0.799 121.842 121.223 -0.301 0.000 2.046 359 L HA -0.072 4.268 4.340 0.000 0.000 0.208 359 L C 2.372 179.117 176.870 -0.209 0.000 1.077 359 L CA 1.325 55.880 54.840 -0.475 0.000 0.747 359 L CB -0.562 41.110 42.059 -0.645 0.000 0.896 359 L HN 0.081 nan 8.230 nan 0.000 0.432 360 I N -1.468 119.016 120.570 -0.144 0.000 2.286 360 I HA -0.237 3.933 4.170 0.000 0.000 0.245 360 I C 2.332 178.516 176.117 0.111 0.000 1.104 360 I CA 1.157 62.457 61.300 0.000 0.000 1.397 360 I CB -0.401 37.718 38.000 0.199 0.000 1.072 360 I HN 0.157 nan 8.210 nan 0.000 0.417 361 S N 0.452 116.292 115.700 0.233 0.000 2.382 361 S HA -0.158 4.312 4.470 0.000 0.000 0.228 361 S C 2.078 176.785 174.600 0.178 0.000 1.027 361 S CA 1.220 59.606 58.200 0.309 0.000 0.991 361 S CB -0.279 63.071 63.200 0.249 0.000 0.823 361 S HN 0.347 nan 8.310 nan 0.000 0.469 362 R N 0.536 121.096 120.500 0.099 0.000 2.081 362 R HA 0.024 4.364 4.340 0.000 0.000 0.235 362 R C 2.238 178.584 176.300 0.077 0.000 1.131 362 R CA 1.116 57.268 56.100 0.087 0.000 0.960 362 R CB -0.446 29.897 30.300 0.071 0.000 0.856 362 R HN 0.349 nan 8.270 nan 0.000 0.436 363 L N 0.490 121.727 121.223 0.025 0.000 2.027 363 L HA -0.125 4.215 4.340 0.000 0.000 0.206 363 L C 1.422 178.283 176.870 -0.015 0.000 1.074 363 L CA 0.958 55.797 54.840 -0.002 0.000 0.745 363 L CB -0.189 41.824 42.059 -0.077 0.000 0.898 363 L HN 0.170 nan 8.230 nan 0.000 0.433 364 L N 0.745 121.894 121.223 -0.124 0.000 2.922 364 L HA 0.073 4.413 4.340 0.000 0.000 0.244 364 L C 0.228 177.220 176.870 0.203 0.000 1.324 364 L CA -0.146 54.535 54.840 -0.266 0.000 1.172 364 L CB -0.683 40.964 42.059 -0.688 0.000 1.545 364 L HN 0.072 nan 8.230 nan 0.000 0.438 365 K N -0.381 120.185 120.400 0.277 0.000 2.185 365 K HA 0.036 4.356 4.320 0.000 0.000 0.271 365 K C 0.817 177.637 176.600 0.367 0.000 1.013 365 K CA -0.179 56.288 56.287 0.300 0.000 0.943 365 K CB 1.424 34.046 32.500 0.203 0.000 0.998 365 K HN 0.102 nan 8.250 nan 0.000 0.468 366 H N 1.716 120.907 119.070 0.201 0.000 2.363 366 H HA -0.030 4.526 4.556 0.000 0.000 0.301 366 H C 0.321 175.663 175.328 0.023 0.000 1.074 366 H CA 1.294 57.392 56.048 0.084 0.000 1.354 366 H CB 0.307 30.087 29.762 0.030 0.000 1.397 366 H HN 0.544 nan 8.280 nan 0.000 0.516 367 N N 0.652 119.419 118.700 0.111 0.000 2.420 367 N HA -0.019 4.721 4.740 0.000 0.000 0.262 367 N C -1.876 173.644 175.510 0.016 0.000 1.144 367 N CA -1.485 51.587 53.050 0.037 0.000 0.952 367 N CB 1.242 39.786 38.487 0.094 0.000 1.081 367 N HN 0.193 nan 8.380 nan 0.000 0.480 368 P HA -0.131 nan 4.420 nan 0.000 0.216 368 P C 0.846 178.168 177.300 0.037 0.000 1.150 368 P CA 1.235 64.336 63.100 0.001 0.000 0.843 368 P CB 0.265 31.947 31.700 -0.029 0.000 0.787 369 S N -0.822 114.896 115.700 0.031 0.000 2.447 369 S HA -0.134 4.336 4.470 0.000 0.000 0.233 369 S C 1.721 176.353 174.600 0.054 0.000 1.006 369 S CA 0.955 59.178 58.200 0.039 0.000 0.957 369 S CB -0.655 62.563 63.200 0.030 0.000 0.773 369 S HN 0.380 nan 8.310 nan 0.000 0.507 370 Q N 0.283 120.123 119.800 0.067 0.000 2.425 370 Q HA 0.134 4.474 4.340 0.000 0.000 0.204 370 Q C 0.230 176.284 176.000 0.090 0.000 0.933 370 Q CA 0.202 56.052 55.803 0.078 0.000 0.939 370 Q CB 0.238 29.030 28.738 0.089 0.000 1.044 370 Q HN 0.438 nan 8.270 nan 0.000 0.513 371 R N 2.029 122.587 120.500 0.096 0.000 2.539 371 R HA 0.185 4.525 4.340 0.000 0.000 0.275 371 R C -2.208 174.147 176.300 0.092 0.000 1.077 371 R CA -1.529 54.635 56.100 0.105 0.000 1.097 371 R CB 0.036 30.412 30.300 0.127 0.000 1.018 371 R HN 0.000 nan 8.270 nan 0.000 0.483 372 P HA 0.041 nan 4.420 nan 0.000 0.274 372 P C -0.517 176.835 177.300 0.087 0.000 1.246 372 P CA -0.141 63.011 63.100 0.087 0.000 0.795 372 P CB 0.680 32.435 31.700 0.092 0.000 1.006 373 M N 0.774 120.424 119.600 0.083 0.000 2.241 373 M HA 0.129 4.609 4.480 0.000 0.000 0.335 373 M C 1.849 178.194 176.300 0.075 0.000 1.122 373 M CA -0.324 55.025 55.300 0.082 0.000 1.164 373 M CB 0.246 32.890 32.600 0.073 0.000 1.459 373 M HN 0.239 nan 8.290 nan 0.000 0.461 374 L N 0.701 121.961 121.223 0.062 0.000 2.043 374 L HA -0.264 4.076 4.340 0.000 0.000 0.212 374 L C 2.403 179.305 176.870 0.053 0.000 1.075 374 L CA 1.394 56.258 54.840 0.039 0.000 0.752 374 L CB -0.582 41.464 42.059 -0.021 0.000 0.891 374 L HN 0.679 nan 8.230 nan 0.000 0.432 375 R N 0.327 120.860 120.500 0.055 0.000 2.091 375 R HA -0.169 4.171 4.340 0.000 0.000 0.238 375 R C 2.120 178.466 176.300 0.075 0.000 1.136 375 R CA 1.319 57.456 56.100 0.060 0.000 0.959 375 R CB -0.520 29.813 30.300 0.055 0.000 0.856 375 R HN 0.456 nan 8.270 nan 0.000 0.437 376 E N -0.457 119.793 120.200 0.084 0.000 2.150 376 E HA -0.107 4.243 4.350 0.000 0.000 0.193 376 E C 1.861 178.549 176.600 0.146 0.000 0.985 376 E CA 1.151 57.615 56.400 0.107 0.000 0.814 376 E CB 0.022 29.785 29.700 0.105 0.000 0.752 376 E HN 0.066 nan 8.360 nan 0.000 0.466 377 V N 1.485 121.473 119.914 0.123 0.000 2.261 377 V HA -0.262 3.858 4.120 0.000 0.000 0.246 377 V C 2.320 178.508 176.094 0.157 0.000 1.047 377 V CA 1.500 63.878 62.300 0.130 0.000 1.015 377 V CB -0.445 31.430 31.823 0.087 0.000 0.642 377 V HN 0.255 nan 8.190 nan 0.000 0.446 378 L N -0.239 121.054 121.223 0.117 0.000 2.127 378 L HA -0.208 4.132 4.340 0.000 0.000 0.211 378 L C 2.160 179.095 176.870 0.108 0.000 1.089 378 L CA 1.688 56.589 54.840 0.103 0.000 0.757 378 L CB -0.449 41.656 42.059 0.076 0.000 0.899 378 L HN 0.416 nan 8.230 nan 0.000 0.434 379 E N -2.145 118.125 120.200 0.115 0.000 2.444 379 E HA 0.002 4.352 4.350 0.000 0.000 0.191 379 E C -0.055 176.617 176.600 0.119 0.000 1.041 379 E CA -0.224 56.233 56.400 0.095 0.000 0.883 379 E CB 0.117 29.857 29.700 0.066 0.000 1.024 379 E HN 0.378 nan 8.360 nan 0.000 0.470 380 H N 1.282 120.405 119.070 0.088 0.000 2.964 380 H HA -0.005 4.551 4.556 0.000 0.000 0.328 380 H C -1.628 173.775 175.328 0.125 0.000 1.030 380 H CA -1.286 54.830 56.048 0.114 0.000 1.445 380 H CB 0.994 30.851 29.762 0.158 0.000 1.449 380 H HN -0.118 nan 8.280 nan 0.000 0.581 381 P HA -0.231 nan 4.420 nan 0.000 0.216 381 P C 1.096 178.494 177.300 0.163 0.000 1.154 381 P CA 1.488 64.593 63.100 0.007 0.000 0.865 381 P CB -0.104 31.554 31.700 -0.070 0.000 0.789 382 W N -0.088 121.305 121.300 0.155 0.000 2.363 382 W HA -0.142 4.517 4.660 -0.000 0.000 0.296 382 W C 1.816 178.409 176.519 0.123 0.000 1.212 382 W CA 1.168 58.611 57.345 0.163 0.000 1.260 382 W CB -0.515 29.083 29.460 0.229 0.000 1.131 382 W HN -0.211 nan 8.180 nan 0.000 0.530 383 I N 0.584 121.278 120.570 0.208 0.000 2.233 383 I HA -0.248 3.922 4.170 0.000 0.000 0.243 383 I C 2.634 178.693 176.117 -0.097 0.000 1.093 383 I CA 2.235 63.522 61.300 -0.022 0.000 1.380 383 I CB -1.937 36.149 38.000 0.143 0.000 1.067 383 I HN 0.138 nan 8.210 nan 0.000 0.413 384 T N -0.338 114.208 114.554 -0.013 0.000 2.867 384 T HA -0.030 4.320 4.350 0.000 0.000 0.268 384 T C 1.888 176.543 174.700 -0.075 0.000 1.057 384 T CA 1.090 63.170 62.100 -0.033 0.000 1.136 384 T CB -0.427 68.441 68.868 -0.000 0.000 0.874 384 T HN 0.267 nan 8.240 nan 0.000 0.466 385 A N 1.482 124.245 122.820 -0.094 0.000 2.167 385 A HA 0.134 4.454 4.320 0.000 0.000 0.214 385 A C 2.184 179.655 177.584 -0.188 0.000 1.151 385 A CA 0.826 52.797 52.037 -0.111 0.000 0.735 385 A CB -0.229 18.730 19.000 -0.069 0.000 0.802 385 A HN 0.564 nan 8.150 nan 0.000 0.467 386 N N -1.537 116.986 118.700 -0.295 0.000 2.266 386 N HA 0.073 4.813 4.740 0.000 0.000 0.217 386 N C 0.631 175.969 175.510 -0.286 0.000 1.211 386 N CA 0.309 53.147 53.050 -0.353 0.000 0.881 386 N CB 0.250 38.349 38.487 -0.646 0.000 1.153 386 N HN 0.286 nan 8.380 nan 0.000 0.489 387 S N 0.160 115.715 115.700 -0.242 0.000 2.626 387 S HA 0.410 4.880 4.470 0.000 0.000 0.257 387 S C 0.456 174.976 174.600 -0.133 0.000 1.288 387 S CA -0.118 57.977 58.200 -0.175 0.000 0.980 387 S CB 0.693 63.823 63.200 -0.117 0.000 0.975 387 S HN 0.125 nan 8.310 nan 0.000 0.577 388 S N 0.000 115.632 115.700 -0.113 0.000 2.498 388 S HA 0.000 4.470 4.470 0.000 0.000 0.327 388 S CA 0.000 58.145 58.200 -0.093 0.000 1.107 388 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517