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 3g15_1_B DATA FIRST_RESID 88 DATA SEQUENCE RRRAYLWCKE FLPXAWXXXX XXXXXXXXXX XXXXXMLFQC XXXXXXXXXX DATA SEQUENCE XXXXXVLLRL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXM VLESVMFAIL DATA SEQUENCE AERSLGPKLY GIFPQGRLEQ FIPSRRLDTE ELSLPDISAE IAEKMATFHG DATA SEQUENCE MKMPFNKEPK WLFGTMEKYL KEVLRIKFTE ESRIKKLHKL LSYNLPLELE DATA SEQUENCE NLRSLLESTP SPVVFCHNDC QEGNILLLEG RENSEKQKLM LIDFEYSSYN DATA SEQUENCE YRGFDIGNHF CEWMYDYSYE KYPFFRANIR KYPTKKQQLH FISSYLPAFQ DATA SEQUENCE NDFENLSTEE KSIIKEEMLL EVNRFALASH FLWGLWSIVQ AKISSIEFGY DATA SEQUENCE MDYAQARFDA YFHQKRKLGV 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 88 R HA 0.000 nan 4.340 nan 0.000 0.208 88 R C 0.000 176.245 176.300 -0.091 0.000 0.893 88 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 88 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 89 R N 0.539 120.983 120.500 -0.094 0.000 2.103 89 R HA -0.081 4.248 4.340 -0.018 0.000 0.234 89 R C 2.834 179.011 176.300 -0.204 0.000 1.132 89 R CA 4.189 60.228 56.100 -0.102 0.000 0.925 89 R CB -1.993 28.247 30.300 -0.100 0.000 0.842 89 R HN 1.339 nan 8.270 nan 0.000 0.430 90 R N 0.187 120.474 120.500 -0.354 0.000 2.139 90 R HA 0.195 4.524 4.340 -0.018 0.000 0.243 90 R C 2.828 178.425 176.300 -1.171 0.000 1.145 90 R CA 2.325 57.911 56.100 -0.857 0.000 0.976 90 R CB -1.541 28.247 30.300 -0.854 0.000 0.866 90 R HN 1.007 nan 8.270 nan 0.000 0.449 91 A N -0.535 122.045 122.820 -0.401 0.000 1.930 91 A HA -0.040 4.269 4.320 -0.018 0.000 0.217 91 A C 2.283 179.899 177.584 0.054 0.000 1.175 91 A CA 1.454 53.533 52.037 0.069 0.000 0.627 91 A CB -0.619 18.398 19.000 0.028 0.000 0.815 91 A HN 0.786 nan 8.150 nan 0.000 0.443 92 Y N 0.472 120.701 120.300 -0.119 0.000 2.224 92 Y HA -0.099 4.444 4.550 -0.010 0.000 0.289 92 Y C 1.779 177.653 175.900 -0.043 0.000 1.146 92 Y CA 1.667 59.741 58.100 -0.044 0.000 1.182 92 Y CB -0.312 38.110 38.460 -0.062 0.000 0.983 92 Y HN 0.196 nan 8.280 nan 0.000 0.524 93 L N -1.565 119.399 121.223 -0.432 0.000 2.179 93 L HA -0.176 4.153 4.340 -0.018 0.000 0.208 93 L C 2.309 179.000 176.870 -0.298 0.000 1.096 93 L CA 0.470 55.006 54.840 -0.506 0.000 0.779 93 L CB -0.594 41.209 42.059 -0.425 0.000 0.922 93 L HN 0.332 nan 8.230 nan 0.000 0.443 94 W N -0.398 120.753 121.300 -0.247 0.000 2.355 94 W HA -0.177 4.463 4.660 -0.034 0.000 0.309 94 W C 2.640 179.087 176.519 -0.121 0.000 1.206 94 W CA 0.644 57.810 57.345 -0.298 0.000 1.284 94 W CB -1.209 27.820 29.460 -0.719 0.000 1.145 94 W HN 0.231 nan 8.180 nan 0.000 0.502 95 C N 0.424 119.774 119.300 0.083 0.000 2.429 95 C HA -0.150 4.299 4.460 -0.018 0.000 0.277 95 C C 3.090 178.105 174.990 0.041 0.000 1.262 95 C CA 2.354 61.370 59.018 -0.003 0.000 1.733 95 C CB -1.460 26.343 27.740 0.105 0.000 2.010 95 C HN 0.443 nan 8.230 nan 0.000 0.483 96 K N 0.633 121.021 120.400 -0.019 0.000 2.097 96 K HA -0.150 4.160 4.320 -0.018 0.000 0.205 96 K C 1.587 178.200 176.600 0.022 0.000 1.050 96 K CA 1.804 58.082 56.287 -0.015 0.000 0.938 96 K CB -0.613 31.697 32.500 -0.317 0.000 0.718 96 K HN 0.738 nan 8.250 nan 0.000 0.442 97 E N -1.820 118.391 120.200 0.019 0.000 2.216 97 E HA 0.157 4.497 4.350 -0.018 0.000 0.192 97 E C 1.627 178.187 176.600 -0.067 0.000 0.973 97 E CA 0.534 56.922 56.400 -0.020 0.000 0.851 97 E CB 0.093 29.768 29.700 -0.041 0.000 0.804 97 E HN 0.613 nan 8.360 nan 0.000 0.477 98 F N 0.596 120.523 119.950 -0.038 0.000 2.530 98 F HA 0.160 4.699 4.527 0.020 0.000 0.292 98 F C 0.910 176.658 175.800 -0.086 0.000 1.109 98 F CA 0.089 58.076 58.000 -0.022 0.000 1.450 98 F CB 0.561 39.577 39.000 0.026 0.000 1.114 98 F HN -0.180 nan 8.300 nan 0.000 0.560 99 L N 1.908 123.112 121.223 -0.031 0.000 2.307 99 L HA 0.358 4.687 4.340 -0.018 0.000 0.282 99 L C -2.249 174.570 176.870 -0.084 0.000 1.051 99 L CA -1.977 52.672 54.840 -0.317 0.000 0.804 99 L CB 0.831 42.207 42.059 -1.139 0.000 1.197 99 L HN -0.198 nan 8.230 nan 0.000 0.431 124 L N 1.465 122.221 121.223 -0.778 0.000 2.516 124 L HA 0.730 5.059 4.340 -0.018 0.000 0.267 124 L C -1.857 174.602 176.870 -0.685 0.000 0.957 124 L CA -0.217 54.320 54.840 -0.504 0.000 0.860 124 L CB 1.522 43.459 42.059 -0.205 0.000 1.265 124 L HN 0.636 nan 8.230 nan 0.000 0.403 125 F N 0.779 120.765 119.950 0.061 0.000 2.577 125 F HA 0.504 5.021 4.527 -0.017 0.000 0.318 125 F C 0.038 175.867 175.800 0.047 0.000 1.065 125 F CA -0.714 57.321 58.000 0.058 0.000 0.929 125 F CB 1.957 41.001 39.000 0.073 0.000 1.237 125 F HN 0.346 nan 8.300 nan 0.000 0.468 126 Q N 2.089 121.989 119.800 0.166 0.000 2.372 126 Q HA 0.513 4.842 4.340 -0.018 0.000 0.259 126 Q C -1.195 174.833 176.000 0.047 0.000 0.993 126 Q CA -0.407 55.389 55.803 -0.011 0.000 0.854 126 Q CB 1.151 29.725 28.738 -0.273 0.000 1.231 126 Q HN 0.890 nan 8.270 nan 0.000 0.462 144 L N 2.260 123.639 121.223 0.259 0.000 2.381 144 L HA 0.947 5.276 4.340 -0.018 0.000 0.268 144 L C -1.290 175.680 176.870 0.167 0.000 0.997 144 L CA -0.693 54.291 54.840 0.239 0.000 0.818 144 L CB 1.721 43.955 42.059 0.292 0.000 1.310 144 L HN 1.068 nan 8.230 nan 0.000 0.416 145 L N 4.702 126.047 121.223 0.204 0.000 2.349 145 L HA 0.639 4.968 4.340 -0.018 0.000 0.278 145 L C -0.971 175.992 176.870 0.155 0.000 0.996 145 L CA -0.214 54.737 54.840 0.185 0.000 0.825 145 L CB 1.270 43.503 42.059 0.290 0.000 1.243 145 L HN 0.746 nan 8.230 nan 0.000 0.412 146 R N 4.554 125.030 120.500 -0.040 0.000 2.393 146 R HA 0.854 5.183 4.340 -0.018 0.000 0.315 146 R C -1.160 175.049 176.300 -0.151 0.000 0.952 146 R CA -0.361 55.680 56.100 -0.098 0.000 0.842 146 R CB 1.206 31.387 30.300 -0.199 0.000 1.163 146 R HN 0.710 nan 8.270 nan 0.000 0.450 178 V N 0.782 120.692 119.914 -0.006 0.000 2.255 178 V HA -0.245 3.865 4.120 -0.018 0.000 0.247 178 V C 2.321 178.438 176.094 0.039 0.000 1.051 178 V CA 2.147 64.459 62.300 0.020 0.000 1.018 178 V CB -0.484 31.360 31.823 0.035 0.000 0.641 178 V HN 0.479 nan 8.190 nan 0.000 0.445 179 L N -0.141 121.084 121.223 0.004 0.000 2.056 179 L HA -0.163 4.167 4.340 -0.018 0.000 0.207 179 L C 2.796 179.629 176.870 -0.063 0.000 1.078 179 L CA 1.880 56.687 54.840 -0.055 0.000 0.749 179 L CB -0.827 41.057 42.059 -0.292 0.000 0.901 179 L HN 0.398 nan 8.230 nan 0.000 0.433 180 E N -0.049 120.117 120.200 -0.056 0.000 2.110 180 E HA -0.187 4.152 4.350 -0.018 0.000 0.193 180 E C 2.299 178.949 176.600 0.083 0.000 0.988 180 E CA 1.509 57.910 56.400 0.002 0.000 0.804 180 E CB -0.129 29.554 29.700 -0.029 0.000 0.745 180 E HN 0.565 nan 8.360 nan 0.000 0.458 181 S N -0.355 115.370 115.700 0.042 0.000 2.355 181 S HA -0.109 4.350 4.470 -0.018 0.000 0.222 181 S C 2.121 176.790 174.600 0.116 0.000 1.031 181 S CA 1.277 59.503 58.200 0.044 0.000 0.993 181 S CB -0.382 62.811 63.200 -0.012 0.000 0.859 181 S HN 0.381 nan 8.310 nan 0.000 0.453 182 V N 2.451 122.441 119.914 0.127 0.000 2.287 182 V HA -0.241 3.868 4.120 -0.018 0.000 0.248 182 V C 2.335 178.528 176.094 0.165 0.000 1.053 182 V CA 2.075 64.462 62.300 0.146 0.000 1.027 182 V CB -0.608 31.334 31.823 0.198 0.000 0.646 182 V HN 0.508 nan 8.190 nan 0.000 0.447 183 M N -1.048 118.713 119.600 0.268 0.000 2.086 183 M HA -0.223 4.246 4.480 -0.018 0.000 0.261 183 M C 2.154 178.497 176.300 0.073 0.000 1.067 183 M CA 2.241 57.669 55.300 0.213 0.000 1.116 183 M CB -0.300 32.460 32.600 0.267 0.000 1.348 183 M HN 0.368 nan 8.290 nan 0.000 0.407 184 F N 0.764 120.732 119.950 0.030 0.000 2.134 184 F HA -0.148 4.368 4.527 -0.018 0.000 0.299 184 F C 2.298 178.084 175.800 -0.023 0.000 1.097 184 F CA 1.700 59.723 58.000 0.039 0.000 1.264 184 F CB -0.360 38.685 39.000 0.074 0.000 1.001 184 F HN 0.232 nan 8.300 nan 0.000 0.479 185 A N 0.543 123.486 122.820 0.204 0.000 1.902 185 A HA -0.170 4.139 4.320 -0.018 0.000 0.217 185 A C 2.231 179.786 177.584 -0.048 0.000 1.181 185 A CA 1.970 54.058 52.037 0.084 0.000 0.623 185 A CB -1.146 17.897 19.000 0.071 0.000 0.818 185 A HN 0.490 nan 8.150 nan 0.000 0.443 186 I N -0.420 120.095 120.570 -0.091 0.000 2.202 186 I HA -0.247 3.913 4.170 -0.018 0.000 0.242 186 I C 2.339 178.316 176.117 -0.233 0.000 1.091 186 I CA 1.117 62.316 61.300 -0.168 0.000 1.368 186 I CB -0.339 37.531 38.000 -0.217 0.000 1.058 186 I HN 0.282 nan 8.210 nan 0.000 0.410 187 L N 0.466 121.499 121.223 -0.316 0.000 2.083 187 L HA -0.190 4.139 4.340 -0.018 0.000 0.209 187 L C 2.852 179.531 176.870 -0.318 0.000 1.083 187 L CA 1.180 55.779 54.840 -0.402 0.000 0.752 187 L CB -0.757 40.918 42.059 -0.640 0.000 0.899 187 L HN 0.244 nan 8.230 nan 0.000 0.433 188 A N -0.204 122.427 122.820 -0.316 0.000 1.877 188 A HA -0.196 4.113 4.320 -0.018 0.000 0.216 188 A C 2.232 179.731 177.584 -0.142 0.000 1.186 188 A CA 1.479 53.383 52.037 -0.222 0.000 0.620 188 A CB -0.370 18.536 19.000 -0.158 0.000 0.822 188 A HN 0.325 nan 8.150 nan 0.000 0.443 189 E N 0.016 120.141 120.200 -0.125 0.000 2.085 189 E HA -0.166 4.173 4.350 -0.018 0.000 0.194 189 E C 2.008 178.548 176.600 -0.099 0.000 0.994 189 E CA 1.085 57.429 56.400 -0.094 0.000 0.801 189 E CB -0.325 29.323 29.700 -0.088 0.000 0.743 189 E HN 0.618 nan 8.360 nan 0.000 0.453 190 R N 0.146 120.567 120.500 -0.131 0.000 2.323 190 R HA 0.083 4.413 4.340 -0.018 0.000 0.198 190 R C 0.597 176.833 176.300 -0.106 0.000 0.988 190 R CA 0.389 56.413 56.100 -0.126 0.000 1.041 190 R CB 0.116 30.317 30.300 -0.166 0.000 0.926 190 R HN -0.069 nan 8.270 nan 0.000 0.476 191 S N -0.170 115.469 115.700 -0.101 0.000 3.476 191 S HA -0.141 4.318 4.470 -0.018 0.000 0.309 191 S C 0.769 175.329 174.600 -0.068 0.000 1.222 191 S CA 0.449 58.605 58.200 -0.074 0.000 0.922 191 S CB -1.226 61.945 63.200 -0.049 0.000 1.023 191 S HN 0.262 nan 8.310 nan 0.000 0.591 192 L N 0.077 121.241 121.223 -0.099 0.000 2.162 192 L HA 0.304 4.633 4.340 -0.018 0.000 0.205 192 L C 1.563 178.425 176.870 -0.013 0.000 1.086 192 L CA 1.709 56.511 54.840 -0.064 0.000 0.778 192 L CB -0.215 41.772 42.059 -0.121 0.000 0.928 192 L HN 0.482 nan 8.230 nan 0.000 0.446 193 G N -2.194 106.557 108.800 -0.081 0.000 3.013 193 G HA2 0.546 4.495 3.960 -0.018 0.000 0.278 193 G HA3 0.546 4.495 3.960 -0.018 0.000 0.278 193 G C -2.771 172.079 174.900 -0.084 0.000 1.353 193 G CA -1.142 43.950 45.100 -0.014 0.000 1.043 193 G HN -0.237 nan 8.290 nan 0.000 0.523 194 P HA 0.181 nan 4.420 nan 0.000 0.269 194 P C -0.225 177.034 177.300 -0.069 0.000 1.209 194 P CA -0.156 62.938 63.100 -0.009 0.000 0.776 194 P CB 0.585 32.371 31.700 0.143 0.000 0.876 195 K N 1.288 121.628 120.400 -0.099 0.000 2.380 195 K HA 0.141 4.450 4.320 -0.018 0.000 0.267 195 K C -0.131 176.332 176.600 -0.228 0.000 0.990 195 K CA -0.230 55.923 56.287 -0.222 0.000 0.946 195 K CB 0.083 32.361 32.500 -0.370 0.000 0.937 195 K HN 0.305 nan 8.250 nan 0.000 0.491 196 L N 3.139 124.261 121.223 -0.169 0.000 2.280 196 L HA 0.185 4.514 4.340 -0.018 0.000 0.287 196 L C -0.501 176.258 176.870 -0.185 0.000 1.023 196 L CA 0.063 54.873 54.840 -0.049 0.000 0.819 196 L CB 0.629 42.786 42.059 0.163 0.000 1.212 196 L HN 0.546 nan 8.230 nan 0.000 0.420 197 Y N 3.498 123.840 120.300 0.070 0.000 2.503 197 Y HA 0.576 5.113 4.550 -0.022 0.000 0.277 197 Y C 1.320 177.279 175.900 0.098 0.000 1.102 197 Y CA -0.133 58.001 58.100 0.057 0.000 1.261 197 Y CB 0.428 38.890 38.460 0.004 0.000 1.096 197 Y HN 0.598 nan 8.280 nan 0.000 0.546 198 G N -0.205 108.687 108.800 0.153 0.000 2.766 198 G HA2 0.523 4.472 3.960 -0.018 0.000 0.297 198 G HA3 0.523 4.472 3.960 -0.018 0.000 0.297 198 G C -2.029 172.756 174.900 -0.192 0.000 1.431 198 G CA -0.458 44.692 45.100 0.083 0.000 1.042 198 G HN -0.030 nan 8.290 nan 0.000 0.542 199 I N 1.940 122.457 120.570 -0.088 0.000 2.499 199 I HA 0.823 4.982 4.170 -0.018 0.000 0.288 199 I C -1.147 174.902 176.117 -0.112 0.000 1.048 199 I CA -1.020 60.103 61.300 -0.296 0.000 1.062 199 I CB 1.241 39.161 38.000 -0.132 0.000 1.238 199 I HN 0.544 nan 8.210 nan 0.000 0.426 200 F N 4.958 124.732 119.950 -0.294 0.000 2.711 200 F HA 0.677 5.190 4.527 -0.023 0.000 0.313 200 F C -2.472 173.206 175.800 -0.204 0.000 1.141 200 F CA -1.792 56.082 58.000 -0.211 0.000 0.941 200 F CB -0.109 38.678 39.000 -0.355 0.000 1.349 200 F HN 0.112 nan 8.300 nan 0.000 0.464 201 P HA -0.095 nan 4.420 nan 0.000 0.215 201 P C 0.753 178.052 177.300 -0.002 0.000 1.157 201 P CA 1.746 64.876 63.100 0.050 0.000 0.863 201 P CB 0.122 31.902 31.700 0.134 0.000 0.787 202 Q N -1.027 118.845 119.800 0.121 0.000 2.472 202 Q HA 0.306 4.635 4.340 -0.018 0.000 0.208 202 Q C 1.137 177.035 176.000 -0.170 0.000 0.958 202 Q CA 0.813 56.665 55.803 0.081 0.000 0.932 202 Q CB -0.133 28.826 28.738 0.369 0.000 1.007 202 Q HN 0.286 nan 8.270 nan 0.000 0.508 203 G N -0.230 108.241 108.800 -0.548 0.000 2.399 203 G HA2 0.388 4.337 3.960 -0.018 0.000 0.256 203 G HA3 0.388 4.337 3.960 -0.018 0.000 0.256 203 G C -1.589 172.374 174.900 -1.562 0.000 1.236 203 G CA -0.612 43.996 45.100 -0.821 0.000 0.914 203 G HN 0.168 nan 8.290 nan 0.000 0.482 204 R N -1.106 118.656 120.500 -1.231 0.000 2.664 204 R HA 0.653 4.982 4.340 -0.018 0.000 0.266 204 R C -1.837 174.137 176.300 -0.544 0.000 1.046 204 R CA -0.998 54.431 56.100 -1.118 0.000 0.885 204 R CB 0.972 30.800 30.300 -0.787 0.000 1.254 204 R HN 0.496 nan 8.270 nan 0.000 0.465 205 L N 2.059 123.088 121.223 -0.323 0.000 2.272 205 L HA 0.479 4.808 4.340 -0.018 0.000 0.289 205 L C -0.306 176.563 176.870 -0.001 0.000 1.032 205 L CA -0.449 54.361 54.840 -0.049 0.000 0.810 205 L CB 1.603 43.697 42.059 0.059 0.000 1.205 205 L HN 0.641 nan 8.230 nan 0.000 0.422 206 E N 2.344 122.576 120.200 0.053 0.000 2.256 206 E HA 0.254 4.593 4.350 -0.018 0.000 0.267 206 E C -1.037 175.708 176.600 0.242 0.000 0.892 206 E CA -0.925 55.523 56.400 0.079 0.000 0.775 206 E CB 2.291 32.013 29.700 0.036 0.000 1.207 206 E HN 0.441 nan 8.360 nan 0.000 0.420 207 Q N 2.391 122.276 119.800 0.142 0.000 2.286 207 Q HA -0.008 4.321 4.340 -0.018 0.000 0.290 207 Q C -1.219 174.959 176.000 0.296 0.000 1.049 207 Q CA 0.100 56.088 55.803 0.309 0.000 0.923 207 Q CB 0.342 29.142 28.738 0.103 0.000 1.183 207 Q HN 0.454 nan 8.270 nan 0.000 0.383 208 F N 5.916 125.995 119.950 0.216 0.000 2.411 208 F HA 0.409 4.925 4.527 -0.019 0.000 0.355 208 F C -0.856 175.023 175.800 0.131 0.000 1.117 208 F CA -0.626 57.464 58.000 0.150 0.000 1.139 208 F CB 0.545 39.631 39.000 0.144 0.000 1.120 208 F HN 0.460 nan 8.300 nan 0.000 0.493 209 I N 8.562 128.785 120.570 -0.580 0.000 2.330 209 I HA 0.298 4.457 4.170 -0.018 0.000 0.289 209 I C -2.249 173.495 176.117 -0.621 0.000 1.001 209 I CA -2.191 58.881 61.300 -0.380 0.000 1.193 209 I CB 1.301 39.177 38.000 -0.206 0.000 1.345 209 I HN 0.459 nan 8.210 nan 0.000 0.461 210 P HA 0.115 nan 4.420 nan 0.000 0.266 210 P C -0.685 176.551 177.300 -0.107 0.000 1.215 210 P CA 0.249 63.285 63.100 -0.106 0.000 0.763 210 P CB 0.604 32.347 31.700 0.072 0.000 0.806 211 S N 2.337 117.980 115.700 -0.094 0.000 2.688 211 S HA 0.660 5.119 4.470 -0.018 0.000 0.266 211 S C -1.321 173.259 174.600 -0.032 0.000 1.061 211 S CA -1.245 56.913 58.200 -0.070 0.000 0.844 211 S CB 1.433 64.562 63.200 -0.119 0.000 1.103 211 S HN 0.565 nan 8.310 nan 0.000 0.471 212 R N -0.137 120.350 120.500 -0.022 0.000 2.771 212 R HA 0.754 5.083 4.340 -0.018 0.000 0.274 212 R C -0.394 175.896 176.300 -0.016 0.000 0.987 212 R CA -1.246 54.850 56.100 -0.006 0.000 0.908 212 R CB 1.254 31.560 30.300 0.010 0.000 1.213 212 R HN 0.916 nan 8.270 nan 0.000 0.468 213 R N 2.072 122.567 120.500 -0.009 0.000 2.641 213 R HA 0.245 4.574 4.340 -0.018 0.000 0.269 213 R C -0.388 175.908 176.300 -0.006 0.000 1.074 213 R CA -0.656 55.437 56.100 -0.011 0.000 1.133 213 R CB 0.378 30.675 30.300 -0.005 0.000 1.029 213 R HN 0.464 nan 8.270 nan 0.000 0.488 214 L N 1.639 122.856 121.223 -0.009 0.000 2.473 214 L HA 0.091 4.420 4.340 -0.018 0.000 0.268 214 L C 0.225 177.090 176.870 -0.007 0.000 1.215 214 L CA -0.001 54.830 54.840 -0.014 0.000 0.823 214 L CB 0.405 42.452 42.059 -0.020 0.000 1.099 214 L HN 0.666 nan 8.230 nan 0.000 0.483 215 D N 0.059 120.446 120.400 -0.021 0.000 2.294 215 D HA 0.146 4.775 4.640 -0.018 0.000 0.250 215 D C 1.059 177.327 176.300 -0.054 0.000 1.058 215 D CA -0.347 53.641 54.000 -0.020 0.000 0.950 215 D CB 1.664 42.452 40.800 -0.021 0.000 1.158 215 D HN 0.512 nan 8.370 nan 0.000 0.453 216 T N 0.670 115.193 114.554 -0.052 0.000 2.699 216 T HA -0.200 4.139 4.350 -0.018 0.000 0.268 216 T C 1.539 176.132 174.700 -0.179 0.000 1.036 216 T CA 1.343 63.384 62.100 -0.099 0.000 1.147 216 T CB -0.030 68.789 68.868 -0.082 0.000 0.862 216 T HN 0.552 nan 8.240 nan 0.000 0.446 217 E N 1.779 121.892 120.200 -0.145 0.000 2.268 217 E HA -0.152 4.187 4.350 -0.018 0.000 0.195 217 E C 1.586 178.053 176.600 -0.221 0.000 0.995 217 E CA 0.948 57.243 56.400 -0.174 0.000 0.836 217 E CB -0.370 29.262 29.700 -0.113 0.000 0.763 217 E HN 0.587 nan 8.360 nan 0.000 0.491 218 E N 0.806 120.894 120.200 -0.186 0.000 2.347 218 E HA 0.006 4.345 4.350 -0.018 0.000 0.196 218 E C 2.128 178.579 176.600 -0.249 0.000 1.008 218 E CA 0.220 56.517 56.400 -0.172 0.000 0.852 218 E CB -0.095 29.544 29.700 -0.101 0.000 0.783 218 E HN 0.279 nan 8.360 nan 0.000 0.505 219 L N 0.749 121.737 121.223 -0.392 0.000 2.265 219 L HA -0.133 4.196 4.340 -0.018 0.000 0.215 219 L C 2.362 178.726 176.870 -0.844 0.000 1.117 219 L CA 1.145 55.654 54.840 -0.552 0.000 0.782 219 L CB -0.321 41.253 42.059 -0.809 0.000 0.914 219 L HN 0.179 nan 8.230 nan 0.000 0.441 220 S N -1.127 114.006 115.700 -0.945 0.000 2.575 220 S HA 0.152 4.611 4.470 -0.018 0.000 0.215 220 S C 0.721 175.157 174.600 -0.273 0.000 0.966 220 S CA -0.410 57.267 58.200 -0.873 0.000 0.911 220 S CB -0.327 62.436 63.200 -0.728 0.000 0.780 220 S HN 0.195 nan 8.310 nan 0.000 0.514 221 L N 2.293 123.396 121.223 -0.200 0.000 2.462 221 L HA 0.220 4.549 4.340 -0.018 0.000 0.272 221 L C -1.424 175.443 176.870 -0.005 0.000 1.166 221 L CA -1.686 53.102 54.840 -0.086 0.000 0.880 221 L CB 0.502 42.519 42.059 -0.070 0.000 1.142 221 L HN 0.048 nan 8.230 nan 0.000 0.473 222 P HA -0.161 nan 4.420 nan 0.000 0.216 222 P C 0.661 178.119 177.300 0.262 0.000 1.153 222 P CA 1.149 64.272 63.100 0.040 0.000 0.858 222 P CB 0.246 31.844 31.700 -0.170 0.000 0.789 223 D N -1.326 119.150 120.400 0.126 0.000 2.183 223 D HA -0.085 4.544 4.640 -0.018 0.000 0.203 223 D C 1.959 178.304 176.300 0.075 0.000 0.969 223 D CA 0.725 54.787 54.000 0.103 0.000 0.842 223 D CB -0.560 40.271 40.800 0.051 0.000 0.957 223 D HN 0.065 nan 8.370 nan 0.000 0.484 224 I N 0.284 120.890 120.570 0.059 0.000 2.202 224 I HA -0.195 3.965 4.170 -0.018 0.000 0.242 224 I C 2.415 178.586 176.117 0.090 0.000 1.091 224 I CA 0.907 62.233 61.300 0.042 0.000 1.368 224 I CB -1.044 36.956 38.000 0.001 0.000 1.058 224 I HN -0.023 nan 8.210 nan 0.000 0.410 225 S N 0.634 116.438 115.700 0.173 0.000 2.370 225 S HA -0.162 4.297 4.470 -0.018 0.000 0.226 225 S C 2.240 176.938 174.600 0.163 0.000 1.033 225 S CA 1.578 59.983 58.200 0.342 0.000 1.011 225 S CB -0.179 63.344 63.200 0.539 0.000 0.852 225 S HN 0.481 nan 8.310 nan 0.000 0.457 226 A N 0.879 123.746 122.820 0.078 0.000 1.908 226 A HA -0.163 4.146 4.320 -0.018 0.000 0.218 226 A C 2.078 179.570 177.584 -0.153 0.000 1.181 226 A CA 1.950 53.906 52.037 -0.136 0.000 0.627 226 A CB -0.854 18.099 19.000 -0.079 0.000 0.818 226 A HN 0.760 nan 8.150 nan 0.000 0.445 227 E N -0.412 119.747 120.200 -0.068 0.000 2.107 227 E HA -0.103 4.236 4.350 -0.018 0.000 0.191 227 E C 1.863 178.401 176.600 -0.104 0.000 0.982 227 E CA 0.851 57.205 56.400 -0.075 0.000 0.809 227 E CB -0.187 29.492 29.700 -0.035 0.000 0.756 227 E HN 0.666 nan 8.360 nan 0.000 0.459 228 I N 1.063 121.583 120.570 -0.082 0.000 2.226 228 I HA -0.263 3.896 4.170 -0.018 0.000 0.245 228 I C 2.577 178.566 176.117 -0.213 0.000 1.100 228 I CA 0.998 62.238 61.300 -0.100 0.000 1.374 228 I CB -0.335 37.653 38.000 -0.019 0.000 1.057 228 I HN 0.182 nan 8.210 nan 0.000 0.413 229 A N 0.364 122.897 122.820 -0.478 0.000 1.883 229 A HA -0.274 4.035 4.320 -0.018 0.000 0.217 229 A C 2.376 179.756 177.584 -0.339 0.000 1.186 229 A CA 1.981 53.517 52.037 -0.835 0.000 0.624 229 A CB -0.630 17.554 19.000 -1.360 0.000 0.822 229 A HN 0.464 nan 8.150 nan 0.000 0.444 230 E N 0.154 120.189 120.200 -0.275 0.000 2.051 230 E HA -0.220 4.119 4.350 -0.018 0.000 0.192 230 E C 1.718 178.234 176.600 -0.140 0.000 0.991 230 E CA 1.379 57.666 56.400 -0.190 0.000 0.799 230 E CB -0.210 29.405 29.700 -0.141 0.000 0.748 230 E HN 0.406 nan 8.360 nan 0.000 0.449 231 K N 0.441 120.772 120.400 -0.115 0.000 2.057 231 K HA -0.117 4.192 4.320 -0.018 0.000 0.207 231 K C 2.235 178.801 176.600 -0.057 0.000 1.049 231 K CA 1.147 57.399 56.287 -0.059 0.000 0.931 231 K CB -0.562 31.911 32.500 -0.045 0.000 0.714 231 K HN 0.288 nan 8.250 nan 0.000 0.440 232 M N 0.567 120.084 119.600 -0.139 0.000 2.086 232 M HA -0.177 4.292 4.480 -0.018 0.000 0.261 232 M C 2.137 178.219 176.300 -0.365 0.000 1.067 232 M CA 1.827 56.978 55.300 -0.248 0.000 1.116 232 M CB -0.181 32.296 32.600 -0.205 0.000 1.348 232 M HN 0.133 nan 8.290 nan 0.000 0.407 233 A N -0.218 122.447 122.820 -0.258 0.000 1.892 233 A HA -0.210 4.099 4.320 -0.018 0.000 0.218 233 A C 2.074 179.623 177.584 -0.058 0.000 1.188 233 A CA 2.561 54.367 52.037 -0.385 0.000 0.631 233 A CB -1.454 17.194 19.000 -0.587 0.000 0.822 233 A HN 0.607 nan 8.150 nan 0.000 0.447 234 T N -1.223 113.309 114.554 -0.037 0.000 2.746 234 T HA -0.124 4.216 4.350 -0.018 0.000 0.267 234 T C 1.608 176.371 174.700 0.104 0.000 1.039 234 T CA 1.482 63.602 62.100 0.034 0.000 1.142 234 T CB -0.402 68.471 68.868 0.008 0.000 0.866 234 T HN 0.441 nan 8.240 nan 0.000 0.444 235 F N 1.324 121.258 119.950 -0.026 0.000 2.126 235 F HA -0.172 4.345 4.527 -0.018 0.000 0.299 235 F C 2.350 178.270 175.800 0.200 0.000 1.096 235 F CA 1.580 59.615 58.000 0.058 0.000 1.255 235 F CB -0.303 38.722 39.000 0.042 0.000 0.997 235 F HN 0.374 nan 8.300 nan 0.000 0.479 236 H N -1.781 117.484 119.070 0.326 0.000 2.518 236 H HA -0.049 4.496 4.556 -0.018 0.000 0.289 236 H C 2.269 177.781 175.328 0.306 0.000 1.051 236 H CA 0.319 56.520 56.048 0.256 0.000 1.280 236 H CB -0.338 29.446 29.762 0.037 0.000 1.380 236 H HN 0.407 nan 8.280 nan 0.000 0.566 237 G N 0.057 109.073 108.800 0.360 0.000 2.813 237 G HA2 0.014 3.964 3.960 -0.018 0.000 0.209 237 G HA3 0.014 3.964 3.960 -0.018 0.000 0.209 237 G C 0.474 175.422 174.900 0.079 0.000 1.150 237 G CA -0.289 44.948 45.100 0.228 0.000 0.785 237 G HN 0.151 nan 8.290 nan 0.000 0.535 238 M N 1.228 120.830 119.600 0.003 0.000 2.219 238 M HA 0.216 4.685 4.480 -0.018 0.000 0.353 238 M C -0.101 176.104 176.300 -0.158 0.000 1.304 238 M CA 0.336 55.535 55.300 -0.168 0.000 1.115 238 M CB 1.092 33.458 32.600 -0.390 0.000 1.664 238 M HN -0.115 nan 8.290 nan 0.000 0.459 239 K N 3.579 123.880 120.400 -0.165 0.000 2.276 239 K HA 0.486 4.795 4.320 -0.018 0.000 0.283 239 K C -0.667 175.742 176.600 -0.319 0.000 1.044 239 K CA -0.056 56.147 56.287 -0.140 0.000 0.944 239 K CB 0.862 33.289 32.500 -0.122 0.000 1.012 239 K HN 0.537 nan 8.250 nan 0.000 0.472 240 M N 3.521 122.929 119.600 -0.321 0.000 2.501 240 M HA 0.261 4.730 4.480 -0.018 0.000 0.293 240 M C -2.299 173.651 176.300 -0.584 0.000 1.192 240 M CA -2.191 52.718 55.300 -0.652 0.000 0.886 240 M CB 2.016 33.991 32.600 -1.042 0.000 1.710 240 M HN 0.343 nan 8.290 nan 0.000 0.457 241 P HA 0.260 nan 4.420 nan 0.000 0.226 241 P C -1.142 175.901 177.300 -0.428 0.000 1.758 241 P CA 0.218 62.973 63.100 -0.575 0.000 0.896 241 P CB -0.553 30.873 31.700 -0.457 0.000 1.784 242 F N -0.631 119.376 119.950 0.094 0.000 2.575 242 F HA 0.369 4.884 4.527 -0.020 0.000 0.330 242 F C 0.958 176.834 175.800 0.127 0.000 1.056 242 F CA -2.263 55.828 58.000 0.152 0.000 0.964 242 F CB 0.130 39.281 39.000 0.251 0.000 1.258 242 F HN -0.161 nan 8.300 nan 0.000 0.484 243 N N 1.478 120.373 118.700 0.326 0.000 2.447 243 N HA -0.014 4.715 4.740 -0.018 0.000 0.263 243 N C 0.391 175.943 175.510 0.069 0.000 1.226 243 N CA 0.362 53.494 53.050 0.137 0.000 0.906 243 N CB 0.670 39.232 38.487 0.126 0.000 1.060 243 N HN 0.595 nan 8.380 nan 0.000 0.468 244 K N 1.387 121.689 120.400 -0.164 0.000 2.426 244 K HA -0.027 4.283 4.320 -0.018 0.000 0.193 244 K C -0.053 176.448 176.600 -0.164 0.000 1.028 244 K CA 0.041 56.079 56.287 -0.414 0.000 1.047 244 K CB 0.319 32.485 32.500 -0.557 0.000 0.821 244 K HN 0.483 nan 8.250 nan 0.000 0.513 245 E N 3.171 123.333 120.200 -0.063 0.000 2.257 245 E HA 0.055 4.394 4.350 -0.018 0.000 0.278 245 E C -2.457 174.140 176.600 -0.005 0.000 1.049 245 E CA -2.884 53.498 56.400 -0.030 0.000 0.876 245 E CB 0.603 30.298 29.700 -0.008 0.000 1.035 245 E HN -0.085 nan 8.360 nan 0.000 0.419 246 P HA 0.075 nan 4.420 nan 0.000 0.270 246 P C -0.771 176.550 177.300 0.035 0.000 1.242 246 P CA 0.189 63.239 63.100 -0.082 0.000 0.768 246 P CB 0.924 32.371 31.700 -0.423 0.000 0.820 247 K N 1.752 122.208 120.400 0.093 0.000 2.548 247 K HA 0.056 4.365 4.320 -0.018 0.000 0.209 247 K C 1.415 178.084 176.600 0.116 0.000 1.420 247 K CA -0.012 56.338 56.287 0.104 0.000 0.985 247 K CB -0.235 32.317 32.500 0.087 0.000 1.249 247 K HN 0.289 nan 8.250 nan 0.000 0.557 248 W N 2.531 123.808 121.300 -0.038 0.000 2.355 248 W HA -0.195 4.454 4.660 -0.018 0.000 0.309 248 W C 1.680 178.107 176.519 -0.153 0.000 1.206 248 W CA 1.319 58.607 57.345 -0.094 0.000 1.284 248 W CB -0.243 29.147 29.460 -0.117 0.000 1.145 248 W HN 0.022 nan 8.180 nan 0.000 0.502 249 L N -0.013 121.151 121.223 -0.098 0.000 1.961 249 L HA -0.127 4.202 4.340 -0.018 0.000 0.210 249 L C 2.329 178.887 176.870 -0.520 0.000 1.072 249 L CA 2.182 56.743 54.840 -0.465 0.000 0.749 249 L CB -1.550 40.490 42.059 -0.031 0.000 0.889 249 L HN 0.013 nan 8.230 nan 0.000 0.432 250 F N -0.122 119.697 119.950 -0.218 0.000 2.367 250 F HA 0.081 4.597 4.527 -0.018 0.000 0.298 250 F C 2.377 178.047 175.800 -0.217 0.000 1.094 250 F CA 1.040 58.928 58.000 -0.187 0.000 1.409 250 F CB -1.103 37.845 39.000 -0.086 0.000 1.064 250 F HN 0.210 nan 8.300 nan 0.000 0.528 251 G N -0.742 108.014 108.800 -0.073 0.000 2.418 251 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.217 251 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.217 251 G C 1.717 176.433 174.900 -0.307 0.000 1.158 251 G CA 1.508 46.525 45.100 -0.138 0.000 0.771 251 G HN 0.282 nan 8.290 nan 0.000 0.545 252 T N 1.169 115.388 114.554 -0.560 0.000 2.777 252 T HA -0.018 4.321 4.350 -0.018 0.000 0.266 252 T C 2.512 176.750 174.700 -0.770 0.000 1.040 252 T CA 1.083 62.687 62.100 -0.828 0.000 1.141 252 T CB -0.174 67.952 68.868 -1.237 0.000 0.868 252 T HN 0.155 nan 8.240 nan 0.000 0.444 253 M N 0.868 120.136 119.600 -0.553 0.000 2.086 253 M HA -0.125 4.344 4.480 -0.018 0.000 0.261 253 M C 2.392 178.629 176.300 -0.106 0.000 1.067 253 M CA 1.707 56.840 55.300 -0.278 0.000 1.116 253 M CB -0.443 31.965 32.600 -0.321 0.000 1.348 253 M HN 0.301 nan 8.290 nan 0.000 0.407 254 E N 0.155 120.287 120.200 -0.113 0.000 2.058 254 E HA -0.235 4.104 4.350 -0.018 0.000 0.194 254 E C 1.985 178.558 176.600 -0.044 0.000 0.997 254 E CA 1.306 57.686 56.400 -0.033 0.000 0.801 254 E CB -0.146 29.543 29.700 -0.018 0.000 0.746 254 E HN 0.371 nan 8.360 nan 0.000 0.450 255 K N 0.151 120.468 120.400 -0.138 0.000 1.991 255 K HA -0.214 4.095 4.320 -0.018 0.000 0.212 255 K C 2.029 178.638 176.600 0.016 0.000 1.049 255 K CA 1.619 57.835 56.287 -0.117 0.000 0.932 255 K CB -0.158 32.188 32.500 -0.256 0.000 0.717 255 K HN 0.100 nan 8.250 nan 0.000 0.441 256 Y N 0.677 120.974 120.300 -0.006 0.000 2.224 256 Y HA -0.176 4.363 4.550 -0.019 0.000 0.289 256 Y C 2.111 178.026 175.900 0.026 0.000 1.146 256 Y CA 0.622 58.733 58.100 0.018 0.000 1.182 256 Y CB -0.840 37.646 38.460 0.044 0.000 0.983 256 Y HN 0.143 nan 8.280 nan 0.000 0.524 257 L N 0.819 122.156 121.223 0.190 0.000 2.046 257 L HA -0.161 4.168 4.340 -0.018 0.000 0.208 257 L C 2.350 179.273 176.870 0.088 0.000 1.077 257 L CA 1.889 56.813 54.840 0.140 0.000 0.747 257 L CB -0.784 41.364 42.059 0.149 0.000 0.896 257 L HN 0.131 nan 8.230 nan 0.000 0.432 258 K N -0.790 119.652 120.400 0.069 0.000 2.063 258 K HA -0.263 4.046 4.320 -0.018 0.000 0.208 258 K C 2.119 178.739 176.600 0.034 0.000 1.048 258 K CA 1.737 58.049 56.287 0.042 0.000 0.928 258 K CB -0.098 32.419 32.500 0.029 0.000 0.713 258 K HN 0.290 nan 8.250 nan 0.000 0.442 259 E N 0.283 120.514 120.200 0.051 0.000 2.072 259 E HA -0.102 4.237 4.350 -0.018 0.000 0.191 259 E C 1.823 178.421 176.600 -0.004 0.000 0.985 259 E CA 1.049 57.465 56.400 0.027 0.000 0.801 259 E CB -0.112 29.623 29.700 0.058 0.000 0.750 259 E HN 0.143 nan 8.360 nan 0.000 0.452 260 V N 0.705 120.635 119.914 0.026 0.000 2.332 260 V HA -0.234 3.875 4.120 -0.018 0.000 0.248 260 V C 2.275 178.360 176.094 -0.015 0.000 1.055 260 V CA 1.583 63.888 62.300 0.007 0.000 1.038 260 V CB -0.446 31.406 31.823 0.048 0.000 0.651 260 V HN 0.310 nan 8.190 nan 0.000 0.450 261 L N 0.307 121.531 121.223 0.001 0.000 2.551 261 L HA -0.034 4.295 4.340 -0.018 0.000 0.228 261 L C 2.239 179.096 176.870 -0.022 0.000 1.153 261 L CA 0.995 55.832 54.840 -0.005 0.000 0.851 261 L CB -0.337 41.728 42.059 0.011 0.000 0.959 261 L HN 0.481 nan 8.230 nan 0.000 0.451 262 R N -0.941 119.535 120.500 -0.040 0.000 2.509 262 R HA 0.265 4.594 4.340 -0.018 0.000 0.297 262 R C 0.457 176.696 176.300 -0.102 0.000 0.951 262 R CA -0.365 55.702 56.100 -0.054 0.000 1.103 262 R CB 0.017 30.295 30.300 -0.038 0.000 1.283 262 R HN 0.118 nan 8.270 nan 0.000 0.534 263 I N 2.516 122.993 120.570 -0.154 0.000 2.618 263 I HA -0.004 4.156 4.170 -0.018 0.000 0.284 263 I C -0.291 175.633 176.117 -0.322 0.000 1.146 263 I CA 0.317 61.435 61.300 -0.303 0.000 1.425 263 I CB 0.987 38.704 38.000 -0.471 0.000 1.383 263 I HN -0.035 nan 8.210 nan 0.000 0.562 264 K N 6.392 126.593 120.400 -0.331 0.000 2.450 264 K HA 0.478 4.787 4.320 -0.018 0.000 0.257 264 K C -0.799 175.643 176.600 -0.265 0.000 0.953 264 K CA -0.678 55.473 56.287 -0.227 0.000 0.844 264 K CB 1.338 33.781 32.500 -0.095 0.000 1.103 264 K HN 0.220 nan 8.250 nan 0.000 0.429 265 F N 0.532 120.488 119.950 0.010 0.000 2.370 265 F HA 0.286 4.802 4.527 -0.018 0.000 0.324 265 F C 2.219 178.026 175.800 0.012 0.000 1.116 265 F CA -0.319 57.689 58.000 0.013 0.000 1.123 265 F CB 1.456 40.470 39.000 0.022 0.000 1.238 265 F HN 0.720 nan 8.300 nan 0.000 0.536 266 T N -2.983 111.714 114.554 0.238 0.000 3.046 266 T HA 0.147 4.486 4.350 -0.018 0.000 0.242 266 T C 0.426 175.186 174.700 0.099 0.000 1.018 266 T CA -0.089 62.087 62.100 0.126 0.000 1.131 266 T CB -0.427 68.494 68.868 0.088 0.000 0.904 266 T HN 0.446 nan 8.240 nan 0.000 0.459 267 E N 1.804 122.063 120.200 0.098 0.000 2.366 267 E HA 0.149 4.488 4.350 -0.018 0.000 0.266 267 E C 0.844 177.461 176.600 0.027 0.000 1.015 267 E CA -0.166 56.257 56.400 0.040 0.000 0.906 267 E CB 0.941 30.645 29.700 0.008 0.000 0.979 267 E HN 0.252 nan 8.360 nan 0.000 0.443 268 E N 1.307 121.515 120.200 0.014 0.000 2.118 268 E HA -0.215 4.124 4.350 -0.018 0.000 0.195 268 E C 2.153 178.746 176.600 -0.011 0.000 0.992 268 E CA 1.408 57.812 56.400 0.006 0.000 0.804 268 E CB -0.260 29.437 29.700 -0.004 0.000 0.741 268 E HN 0.699 nan 8.360 nan 0.000 0.458 269 S N 0.657 116.341 115.700 -0.027 0.000 2.368 269 S HA -0.179 4.280 4.470 -0.018 0.000 0.225 269 S C 2.072 176.635 174.600 -0.061 0.000 1.030 269 S CA 1.171 59.349 58.200 -0.036 0.000 0.999 269 S CB -0.396 62.780 63.200 -0.040 0.000 0.844 269 S HN 0.350 nan 8.310 nan 0.000 0.459 270 R N 0.663 121.087 120.500 -0.126 0.000 2.092 270 R HA 0.194 4.523 4.340 -0.018 0.000 0.231 270 R C 2.352 178.558 176.300 -0.157 0.000 1.119 270 R CA 1.424 57.334 56.100 -0.318 0.000 0.970 270 R CB -0.567 29.299 30.300 -0.723 0.000 0.864 270 R HN 0.466 nan 8.270 nan 0.000 0.440 271 I N 0.602 121.185 120.570 0.022 0.000 2.179 271 I HA -0.327 3.832 4.170 -0.018 0.000 0.242 271 I C 2.452 178.627 176.117 0.097 0.000 1.088 271 I CA 1.407 62.790 61.300 0.138 0.000 1.357 271 I CB -0.194 37.867 38.000 0.102 0.000 1.051 271 I HN -0.018 nan 8.210 nan 0.000 0.409 272 K N 0.546 120.969 120.400 0.038 0.000 2.057 272 K HA -0.125 4.184 4.320 -0.018 0.000 0.206 272 K C 2.035 178.677 176.600 0.069 0.000 1.050 272 K CA 1.206 57.516 56.287 0.038 0.000 0.935 272 K CB -0.441 32.061 32.500 0.002 0.000 0.715 272 K HN 0.411 nan 8.250 nan 0.000 0.439 273 K N 0.293 120.713 120.400 0.034 0.000 2.057 273 K HA -0.059 4.250 4.320 -0.018 0.000 0.207 273 K C 2.156 178.787 176.600 0.053 0.000 1.049 273 K CA 1.428 57.736 56.287 0.035 0.000 0.931 273 K CB -0.346 32.163 32.500 0.014 0.000 0.714 273 K HN 0.035 nan 8.250 nan 0.000 0.440 274 L N 0.718 121.996 121.223 0.092 0.000 2.083 274 L HA -0.189 4.141 4.340 -0.018 0.000 0.209 274 L C 2.238 179.152 176.870 0.074 0.000 1.083 274 L CA 1.910 56.834 54.840 0.141 0.000 0.752 274 L CB -0.639 41.607 42.059 0.312 0.000 0.899 274 L HN 0.229 nan 8.230 nan 0.000 0.433 275 H N -0.122 118.946 119.070 -0.003 0.000 2.319 275 H HA -0.252 4.293 4.556 -0.018 0.000 0.297 275 H C 2.383 177.637 175.328 -0.122 0.000 1.097 275 H CA 2.519 58.539 56.048 -0.047 0.000 1.285 275 H CB -0.015 29.727 29.762 -0.033 0.000 1.368 275 H HN 0.387 nan 8.280 nan 0.000 0.495 276 K N -0.043 120.304 120.400 -0.089 0.000 2.032 276 K HA -0.131 4.178 4.320 -0.018 0.000 0.209 276 K C 2.263 178.550 176.600 -0.521 0.000 1.048 276 K CA 1.698 57.829 56.287 -0.260 0.000 0.927 276 K CB -0.200 32.226 32.500 -0.123 0.000 0.712 276 K HN 0.334 nan 8.250 nan 0.000 0.441 277 L N 0.853 121.874 121.223 -0.337 0.000 2.046 277 L HA -0.186 4.144 4.340 -0.018 0.000 0.208 277 L C 2.375 179.008 176.870 -0.395 0.000 1.077 277 L CA 1.073 55.690 54.840 -0.372 0.000 0.747 277 L CB -0.350 41.617 42.059 -0.154 0.000 0.896 277 L HN 0.239 nan 8.230 nan 0.000 0.432 278 L N -1.025 120.029 121.223 -0.282 0.000 2.275 278 L HA -0.140 4.189 4.340 -0.018 0.000 0.215 278 L C 2.246 178.965 176.870 -0.251 0.000 1.119 278 L CA 0.604 55.315 54.840 -0.214 0.000 0.790 278 L CB -0.353 41.620 42.059 -0.144 0.000 0.919 278 L HN 0.176 nan 8.230 nan 0.000 0.443 279 S N -1.248 114.207 115.700 -0.408 0.000 2.603 279 S HA -0.049 4.410 4.470 -0.018 0.000 0.229 279 S C 1.148 175.589 174.600 -0.264 0.000 0.972 279 S CA 0.274 58.252 58.200 -0.372 0.000 0.935 279 S CB -0.203 62.721 63.200 -0.459 0.000 0.769 279 S HN 0.363 nan 8.310 nan 0.000 0.536 280 Y N 1.450 121.678 120.300 -0.121 0.000 2.511 280 Y HA 0.262 4.801 4.550 -0.018 0.000 0.279 280 Y C 1.089 177.002 175.900 0.021 0.000 1.157 280 Y CA -1.162 56.907 58.100 -0.052 0.000 1.300 280 Y CB -0.531 37.930 38.460 0.001 0.000 1.052 280 Y HN 0.160 nan 8.280 nan 0.000 0.529 281 N N 0.854 119.619 118.700 0.107 0.000 2.641 281 N HA -0.211 4.518 4.740 -0.018 0.000 0.267 281 N C 0.398 176.001 175.510 0.155 0.000 1.087 281 N CA 0.327 53.434 53.050 0.095 0.000 0.731 281 N CB -1.063 37.477 38.487 0.087 0.000 0.886 281 N HN 0.427 nan 8.380 nan 0.000 0.547 282 L N 0.842 122.142 121.223 0.129 0.000 2.079 282 L HA -0.105 4.224 4.340 -0.018 0.000 0.210 282 L C -0.512 176.512 176.870 0.256 0.000 1.081 282 L CA 1.317 56.285 54.840 0.213 0.000 0.752 282 L CB -1.114 40.992 42.059 0.079 0.000 0.896 282 L HN 0.339 nan 8.230 nan 0.000 0.433 283 P HA -0.187 nan 4.420 nan 0.000 0.216 283 P C 1.809 179.166 177.300 0.095 0.000 1.153 283 P CA 1.087 64.256 63.100 0.114 0.000 0.848 283 P CB 0.069 31.813 31.700 0.074 0.000 0.787 284 L N 0.130 121.412 121.223 0.098 0.000 2.056 284 L HA -0.144 4.185 4.340 -0.018 0.000 0.207 284 L C 2.252 179.180 176.870 0.096 0.000 1.078 284 L CA 2.025 56.916 54.840 0.085 0.000 0.749 284 L CB -1.304 40.806 42.059 0.086 0.000 0.901 284 L HN -0.176 nan 8.230 nan 0.000 0.433 285 E N -0.573 119.721 120.200 0.157 0.000 2.110 285 E HA -0.234 4.105 4.350 -0.018 0.000 0.193 285 E C 2.057 178.621 176.600 -0.061 0.000 0.988 285 E CA 1.313 57.817 56.400 0.174 0.000 0.804 285 E CB -0.541 29.386 29.700 0.379 0.000 0.745 285 E HN 0.396 nan 8.360 nan 0.000 0.458 286 L N 0.881 122.017 121.223 -0.145 0.000 2.079 286 L HA -0.147 4.182 4.340 -0.018 0.000 0.210 286 L C 1.799 178.604 176.870 -0.109 0.000 1.081 286 L CA 1.865 56.493 54.840 -0.353 0.000 0.752 286 L CB -0.479 41.487 42.059 -0.155 0.000 0.896 286 L HN 0.061 nan 8.230 nan 0.000 0.433 287 E N -0.271 119.911 120.200 -0.029 0.000 2.106 287 E HA -0.137 4.202 4.350 -0.018 0.000 0.192 287 E C 2.011 178.601 176.600 -0.018 0.000 0.984 287 E CA 0.772 57.165 56.400 -0.012 0.000 0.806 287 E CB -0.439 29.261 29.700 0.001 0.000 0.750 287 E HN 0.552 nan 8.360 nan 0.000 0.458 288 N N 0.845 119.544 118.700 -0.003 0.000 2.120 288 N HA -0.145 4.584 4.740 -0.018 0.000 0.188 288 N C 1.870 177.371 175.510 -0.015 0.000 1.024 288 N CA 0.559 53.614 53.050 0.008 0.000 0.852 288 N CB -0.429 38.094 38.487 0.060 0.000 1.003 288 N HN 0.117 nan 8.380 nan 0.000 0.424 289 L N 1.667 122.871 121.223 -0.031 0.000 2.017 289 L HA -0.069 4.260 4.340 -0.018 0.000 0.208 289 L C 2.426 179.309 176.870 0.022 0.000 1.073 289 L CA 1.544 56.364 54.840 -0.033 0.000 0.745 289 L CB -0.557 41.404 42.059 -0.162 0.000 0.894 289 L HN 0.072 nan 8.230 nan 0.000 0.432 290 R N -1.172 119.364 120.500 0.059 0.000 2.083 290 R HA -0.197 4.132 4.340 -0.018 0.000 0.237 290 R C 2.497 178.690 176.300 -0.178 0.000 1.137 290 R CA 1.786 57.805 56.100 -0.135 0.000 0.951 290 R CB -0.601 29.585 30.300 -0.189 0.000 0.851 290 R HN 0.482 nan 8.270 nan 0.000 0.434 291 S N 0.227 115.861 115.700 -0.110 0.000 2.359 291 S HA -0.167 4.293 4.470 -0.018 0.000 0.224 291 S C 1.869 176.407 174.600 -0.104 0.000 1.035 291 S CA 1.464 59.606 58.200 -0.097 0.000 1.018 291 S CB -0.344 62.820 63.200 -0.061 0.000 0.876 291 S HN 0.381 nan 8.310 nan 0.000 0.448 292 L N 1.471 122.632 121.223 -0.103 0.000 2.017 292 L HA 0.090 4.419 4.340 -0.018 0.000 0.208 292 L C 2.124 178.888 176.870 -0.175 0.000 1.073 292 L CA 1.762 56.530 54.840 -0.120 0.000 0.745 292 L CB -0.625 41.361 42.059 -0.122 0.000 0.894 292 L HN 0.391 nan 8.230 nan 0.000 0.432 293 L N -0.942 120.137 121.223 -0.239 0.000 2.156 293 L HA -0.128 4.201 4.340 -0.018 0.000 0.208 293 L C 2.425 179.137 176.870 -0.264 0.000 1.095 293 L CA 1.002 55.606 54.840 -0.393 0.000 0.770 293 L CB -0.621 41.115 42.059 -0.538 0.000 0.914 293 L HN 0.344 nan 8.230 nan 0.000 0.439 294 E N 0.041 120.109 120.200 -0.221 0.000 2.204 294 E HA -0.185 4.154 4.350 -0.018 0.000 0.195 294 E C 2.096 178.643 176.600 -0.089 0.000 0.990 294 E CA 1.430 57.735 56.400 -0.159 0.000 0.821 294 E CB -0.014 29.588 29.700 -0.163 0.000 0.750 294 E HN 0.450 nan 8.360 nan 0.000 0.477 295 S N -0.112 115.536 115.700 -0.086 0.000 2.593 295 S HA 0.007 4.466 4.470 -0.018 0.000 0.217 295 S C 0.599 175.185 174.600 -0.023 0.000 0.966 295 S CA -0.095 58.077 58.200 -0.047 0.000 0.914 295 S CB 0.293 63.463 63.200 -0.049 0.000 0.776 295 S HN -0.102 nan 8.310 nan 0.000 0.523 296 T N 4.490 119.030 114.554 -0.023 0.000 3.053 296 T HA 0.448 4.787 4.350 -0.018 0.000 0.363 296 T C -2.966 171.814 174.700 0.135 0.000 1.239 296 T CA -1.319 60.809 62.100 0.048 0.000 1.071 296 T CB 1.258 70.137 68.868 0.019 0.000 1.089 296 T HN 0.128 nan 8.240 nan 0.000 0.527 297 P HA 0.267 nan 4.420 nan 0.000 0.263 297 P C -0.490 176.900 177.300 0.150 0.000 1.195 297 P CA 0.078 63.252 63.100 0.125 0.000 0.762 297 P CB 0.512 32.271 31.700 0.098 0.000 0.799 298 S N 3.352 119.145 115.700 0.155 0.000 2.614 298 S HA 0.531 4.990 4.470 -0.018 0.000 0.275 298 S C -2.855 171.843 174.600 0.164 0.000 1.161 298 S CA -1.562 56.690 58.200 0.086 0.000 0.969 298 S CB 0.883 63.973 63.200 -0.183 0.000 1.059 298 S HN 0.169 nan 8.310 nan 0.000 0.482 299 P HA 0.229 nan 4.420 nan 0.000 0.275 299 P C -0.777 176.579 177.300 0.093 0.000 1.228 299 P CA -0.379 62.809 63.100 0.146 0.000 0.786 299 P CB 0.538 32.362 31.700 0.207 0.000 0.927 300 V N 3.590 123.550 119.914 0.078 0.000 2.461 300 V HA 0.309 4.418 4.120 -0.018 0.000 0.275 300 V C 0.815 176.990 176.094 0.135 0.000 1.047 300 V CA -0.073 62.234 62.300 0.011 0.000 0.955 300 V CB 0.975 32.766 31.823 -0.053 0.000 0.988 300 V HN 0.521 nan 8.190 nan 0.000 0.471 301 V N 2.440 122.420 119.914 0.111 0.000 3.181 301 V HA 0.627 4.736 4.120 -0.018 0.000 0.308 301 V C -0.804 175.346 176.094 0.094 0.000 1.214 301 V CA -1.153 61.251 62.300 0.173 0.000 1.053 301 V CB 2.054 33.833 31.823 -0.073 0.000 1.069 301 V HN 0.498 nan 8.190 nan 0.000 0.441 302 F N 2.408 122.262 119.950 -0.159 0.000 2.462 302 F HA 0.589 5.105 4.527 -0.018 0.000 0.360 302 F C 0.366 176.217 175.800 0.085 0.000 1.134 302 F CA -0.506 57.245 58.000 -0.415 0.000 1.148 302 F CB -0.367 38.280 39.000 -0.587 0.000 1.147 302 F HN 0.694 nan 8.300 nan 0.000 0.550 303 C N 5.937 124.987 119.300 -0.417 0.000 2.405 303 C HA 0.151 4.600 4.460 -0.018 0.000 0.365 303 C C 1.991 176.852 174.990 -0.214 0.000 1.233 303 C CA -0.535 58.407 59.018 -0.126 0.000 2.230 303 C CB 0.912 28.562 27.740 -0.150 0.000 2.443 303 C HN 0.865 nan 8.230 nan 0.000 0.556 304 H N 1.979 120.890 119.070 -0.265 0.000 2.333 304 H HA -0.060 4.486 4.556 -0.018 0.000 0.302 304 H C 0.894 176.114 175.328 -0.180 0.000 1.075 304 H CA 2.130 57.905 56.048 -0.454 0.000 1.348 304 H CB 0.178 29.537 29.762 -0.672 0.000 1.393 304 H HN 0.811 nan 8.280 nan 0.000 0.509 305 N N 0.437 119.210 118.700 0.121 0.000 2.965 305 N HA -0.194 4.535 4.740 -0.018 0.000 0.232 305 N C -0.682 175.113 175.510 0.474 0.000 0.913 305 N CA 1.451 54.644 53.050 0.239 0.000 0.981 305 N CB -1.362 36.941 38.487 -0.308 0.000 1.077 305 N HN 0.540 nan 8.380 nan 0.000 0.589 306 D N -0.332 120.379 120.400 0.518 0.000 3.404 306 D HA 0.227 4.856 4.640 -0.018 0.000 0.329 306 D C -0.874 175.526 176.300 0.167 0.000 1.421 306 D CA -0.295 53.910 54.000 0.342 0.000 0.742 306 D CB -0.604 40.386 40.800 0.316 0.000 1.290 306 D HN 0.188 nan 8.370 nan 0.000 0.600 307 C N 2.682 121.987 119.300 0.008 0.000 2.896 307 C HA 0.310 4.759 4.460 -0.018 0.000 0.499 307 C C 0.572 175.621 174.990 0.098 0.000 1.022 307 C CA -0.341 58.575 59.018 -0.171 0.000 1.127 307 C CB -2.167 25.464 27.740 -0.182 0.000 1.452 307 C HN 0.365 nan 8.230 nan 0.000 0.580 308 Q N 0.936 120.760 119.800 0.039 0.000 2.241 308 Q HA 0.419 4.748 4.340 -0.018 0.000 0.262 308 Q C 1.186 177.226 176.000 0.067 0.000 1.014 308 Q CA -0.579 55.283 55.803 0.099 0.000 0.885 308 Q CB 0.833 29.627 28.738 0.094 0.000 1.311 308 Q HN 0.408 nan 8.270 nan 0.000 0.461 309 E N 1.160 121.411 120.200 0.086 0.000 2.171 309 E HA -0.219 4.120 4.350 -0.018 0.000 0.197 309 E C 1.355 177.971 176.600 0.026 0.000 0.997 309 E CA 1.838 58.266 56.400 0.047 0.000 0.810 309 E CB -0.774 28.942 29.700 0.028 0.000 0.738 309 E HN 0.896 nan 8.360 nan 0.000 0.467 310 G N 0.961 109.783 108.800 0.037 0.000 2.509 310 G HA2 -0.185 3.764 3.960 -0.018 0.000 0.218 310 G HA3 -0.185 3.764 3.960 -0.018 0.000 0.218 310 G C 1.206 176.089 174.900 -0.029 0.000 1.124 310 G CA 0.358 45.461 45.100 0.005 0.000 0.776 310 G HN 0.182 nan 8.290 nan 0.000 0.547 311 N N 0.128 118.806 118.700 -0.037 0.000 2.238 311 N HA 0.252 4.982 4.740 -0.018 0.000 0.222 311 N C -0.421 175.041 175.510 -0.080 0.000 1.133 311 N CA 0.020 53.034 53.050 -0.060 0.000 0.854 311 N CB 0.803 39.268 38.487 -0.037 0.000 1.041 311 N HN 0.248 nan 8.380 nan 0.000 0.510 312 I N 1.378 121.914 120.570 -0.056 0.000 2.468 312 I HA 0.272 4.431 4.170 -0.018 0.000 0.284 312 I C -0.575 175.520 176.117 -0.037 0.000 1.038 312 I CA -0.533 60.737 61.300 -0.050 0.000 1.083 312 I CB 1.781 39.758 38.000 -0.038 0.000 1.223 312 I HN -0.304 nan 8.210 nan 0.000 0.443 313 L N 6.144 127.343 121.223 -0.039 0.000 2.305 313 L HA 0.384 4.713 4.340 -0.018 0.000 0.281 313 L C -0.391 176.459 176.870 -0.033 0.000 1.085 313 L CA -0.722 54.092 54.840 -0.042 0.000 0.813 313 L CB 1.346 43.368 42.059 -0.060 0.000 1.157 313 L HN 0.422 nan 8.230 nan 0.000 0.436 314 L N 5.252 126.457 121.223 -0.029 0.000 2.255 314 L HA 0.368 4.697 4.340 -0.018 0.000 0.289 314 L C -0.353 176.502 176.870 -0.024 0.000 1.046 314 L CA 0.017 54.844 54.840 -0.022 0.000 0.816 314 L CB 0.685 42.734 42.059 -0.016 0.000 1.197 314 L HN 0.392 nan 8.230 nan 0.000 0.427 315 L N 4.776 125.986 121.223 -0.021 0.000 2.360 315 L HA 0.245 4.575 4.340 -0.018 0.000 0.276 315 L C 0.797 177.661 176.870 -0.010 0.000 1.121 315 L CA -0.075 54.751 54.840 -0.023 0.000 0.845 315 L CB 0.474 42.522 42.059 -0.017 0.000 1.143 315 L HN 0.635 nan 8.230 nan 0.000 0.452 316 E N 3.085 123.280 120.200 -0.008 0.000 2.465 316 E HA 0.094 4.434 4.350 -0.018 0.000 0.260 316 E C 1.089 177.697 176.600 0.015 0.000 0.980 316 E CA 0.757 57.163 56.400 0.010 0.000 0.927 316 E CB 0.457 30.171 29.700 0.024 0.000 0.934 316 E HN 0.823 nan 8.360 nan 0.000 0.459 317 G N 4.782 113.592 108.800 0.016 0.000 2.199 317 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.254 317 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.254 317 G C 0.844 175.751 174.900 0.012 0.000 0.982 317 G CA 0.419 45.530 45.100 0.017 0.000 0.632 317 G HN 0.644 nan 8.290 nan 0.000 0.529 318 R N -0.061 120.444 120.500 0.008 0.000 2.468 318 R HA 0.297 4.626 4.340 -0.018 0.000 0.280 318 R C 1.535 177.837 176.300 0.003 0.000 0.963 318 R CA 0.306 56.409 56.100 0.005 0.000 1.083 318 R CB 0.178 30.479 30.300 0.002 0.000 1.200 318 R HN 0.391 nan 8.270 nan 0.000 0.541 319 E N 0.632 120.834 120.200 0.004 0.000 2.265 319 E HA -0.141 4.198 4.350 -0.018 0.000 0.196 319 E C 0.641 177.242 176.600 0.002 0.000 0.996 319 E CA 1.127 57.529 56.400 0.002 0.000 0.832 319 E CB -0.019 29.683 29.700 0.003 0.000 0.756 319 E HN 0.353 nan 8.360 nan 0.000 0.491 320 N N -0.426 118.276 118.700 0.004 0.000 2.336 320 N HA 0.009 4.738 4.740 -0.018 0.000 0.189 320 N C -0.171 175.341 175.510 0.005 0.000 1.113 320 N CA -0.039 53.014 53.050 0.005 0.000 0.858 320 N CB 0.584 39.075 38.487 0.006 0.000 0.970 320 N HN -0.115 nan 8.380 nan 0.000 0.471 321 S N 0.458 116.160 115.700 0.004 0.000 2.505 321 S HA 0.222 4.681 4.470 -0.018 0.000 0.276 321 S C 1.389 175.991 174.600 0.004 0.000 1.274 321 S CA 0.007 58.209 58.200 0.003 0.000 1.053 321 S CB 0.788 63.989 63.200 0.001 0.000 0.919 321 S HN 0.418 nan 8.310 nan 0.000 0.490 322 E N 4.580 124.783 120.200 0.005 0.000 2.106 322 E HA -0.073 4.267 4.350 -0.018 0.000 0.192 322 E C 1.466 178.070 176.600 0.006 0.000 0.984 322 E CA 1.453 57.858 56.400 0.009 0.000 0.806 322 E CB -0.370 29.338 29.700 0.013 0.000 0.750 322 E HN 0.874 nan 8.360 nan 0.000 0.458 323 K N -1.486 118.914 120.400 -0.001 0.000 2.477 323 K HA 0.163 4.472 4.320 -0.018 0.000 0.208 323 K C 0.173 176.765 176.600 -0.014 0.000 1.117 323 K CA -0.011 56.270 56.287 -0.009 0.000 1.039 323 K CB 1.308 33.801 32.500 -0.012 0.000 0.937 323 K HN 0.051 nan 8.250 nan 0.000 0.570 324 Q N 1.098 120.893 119.800 -0.009 0.000 2.903 324 Q HA 0.110 4.439 4.340 -0.018 0.000 0.342 324 Q C -0.233 175.763 176.000 -0.007 0.000 0.808 324 Q CA 0.038 55.835 55.803 -0.010 0.000 1.004 324 Q CB 1.139 29.872 28.738 -0.008 0.000 1.470 324 Q HN 0.308 nan 8.270 nan 0.000 0.387 325 K N -0.919 119.477 120.400 -0.008 0.000 2.447 325 K HA 0.361 4.670 4.320 -0.018 0.000 0.205 325 K C 0.274 176.867 176.600 -0.011 0.000 1.059 325 K CA -0.096 56.187 56.287 -0.007 0.000 1.065 325 K CB 0.989 33.486 32.500 -0.005 0.000 0.885 325 K HN 0.031 nan 8.250 nan 0.000 0.545 326 L N 1.345 122.561 121.223 -0.012 0.000 2.323 326 L HA 0.626 4.956 4.340 -0.018 0.000 0.265 326 L C -0.811 176.054 176.870 -0.008 0.000 1.012 326 L CA -1.185 53.646 54.840 -0.015 0.000 0.820 326 L CB 2.094 44.142 42.059 -0.019 0.000 1.334 326 L HN 0.102 nan 8.230 nan 0.000 0.427 327 M N 2.626 122.223 119.600 -0.006 0.000 2.324 327 M HA 0.466 4.935 4.480 -0.018 0.000 0.288 327 M C -1.739 174.575 176.300 0.023 0.000 1.097 327 M CA -0.552 54.759 55.300 0.020 0.000 0.928 327 M CB 2.071 34.684 32.600 0.021 0.000 1.648 327 M HN 0.448 nan 8.290 nan 0.000 0.460 328 L N 6.303 127.567 121.223 0.068 0.000 2.367 328 L HA 0.466 4.795 4.340 -0.018 0.000 0.275 328 L C -0.078 176.903 176.870 0.185 0.000 1.129 328 L CA -0.367 54.518 54.840 0.076 0.000 0.839 328 L CB 0.187 42.284 42.059 0.064 0.000 1.133 328 L HN 0.705 nan 8.230 nan 0.000 0.453 329 I N -1.240 119.321 120.570 -0.015 0.000 3.294 329 I HA 0.641 4.800 4.170 -0.018 0.000 0.311 329 I C -0.720 175.070 176.117 -0.546 0.000 1.111 329 I CA -0.870 60.206 61.300 -0.372 0.000 0.976 329 I CB 1.943 39.819 38.000 -0.207 0.000 1.260 329 I HN 0.510 nan 8.210 nan 0.000 0.474 330 D N 1.286 121.150 120.400 -0.893 0.000 3.830 330 D HA -0.193 4.436 4.640 -0.018 0.000 0.247 330 D C -0.838 175.165 176.300 -0.494 0.000 1.073 330 D CA 0.562 54.254 54.000 -0.513 0.000 1.116 330 D CB -0.788 39.898 40.800 -0.190 0.000 0.909 330 D HN 0.546 nan 8.370 nan 0.000 0.418 331 F N 1.283 121.211 119.950 -0.036 0.000 2.668 331 F HA 0.182 4.697 4.527 -0.020 0.000 0.297 331 F C 2.043 177.745 175.800 -0.163 0.000 1.124 331 F CA 0.225 58.136 58.000 -0.148 0.000 1.353 331 F CB -0.314 38.726 39.000 0.067 0.000 0.992 331 F HN 0.365 nan 8.300 nan 0.000 0.524 332 E N -0.388 119.737 120.200 -0.126 0.000 2.153 332 E HA -0.248 4.091 4.350 -0.018 0.000 0.194 332 E C 0.834 177.235 176.600 -0.332 0.000 0.988 332 E CA 1.749 57.990 56.400 -0.264 0.000 0.811 332 E CB -0.522 28.916 29.700 -0.437 0.000 0.746 332 E HN 0.472 nan 8.360 nan 0.000 0.466 333 Y N 1.567 121.822 120.300 -0.076 0.000 2.457 333 Y HA 0.270 4.811 4.550 -0.016 0.000 0.263 333 Y C 0.685 176.270 175.900 -0.525 0.000 1.164 333 Y CA -0.241 57.763 58.100 -0.161 0.000 1.274 333 Y CB 0.436 38.918 38.460 0.037 0.000 1.097 333 Y HN -0.133 nan 8.280 nan 0.000 0.523 334 S N 1.244 116.775 115.700 -0.282 0.000 2.549 334 S HA 0.353 4.813 4.470 -0.018 0.000 0.286 334 S C 0.362 174.614 174.600 -0.580 0.000 1.314 334 S CA 0.037 57.963 58.200 -0.457 0.000 1.062 334 S CB 0.425 63.502 63.200 -0.205 0.000 0.865 334 S HN 0.408 nan 8.310 nan 0.000 0.498 335 S N 1.828 117.024 115.700 -0.841 0.000 2.595 335 S HA 0.463 4.922 4.470 -0.018 0.000 0.270 335 S C -1.457 172.845 174.600 -0.497 0.000 1.145 335 S CA -1.041 56.847 58.200 -0.520 0.000 0.825 335 S CB 0.092 63.022 63.200 -0.449 0.000 1.107 335 S HN 0.437 nan 8.310 nan 0.000 0.461 336 Y N 2.004 122.307 120.300 0.004 0.000 2.620 336 Y HA 0.576 5.114 4.550 -0.019 0.000 0.330 336 Y C 0.958 176.792 175.900 -0.110 0.000 1.186 336 Y CA 1.222 59.336 58.100 0.022 0.000 1.467 336 Y CB 0.483 39.011 38.460 0.112 0.000 1.262 336 Y HN 0.906 nan 8.280 nan 0.000 0.550 337 N N 0.704 119.383 118.700 -0.036 0.000 3.046 337 N HA 0.211 4.940 4.740 -0.018 0.000 0.243 337 N C -1.989 173.388 175.510 -0.221 0.000 1.452 337 N CA -1.062 51.899 53.050 -0.148 0.000 0.882 337 N CB 0.581 39.019 38.487 -0.082 0.000 1.425 337 N HN 0.268 nan 8.380 nan 0.000 0.517 338 Y N 1.692 121.982 120.300 -0.017 0.000 2.632 338 Y HA 0.120 4.659 4.550 -0.017 0.000 0.329 338 Y C 2.064 177.788 175.900 -0.294 0.000 1.174 338 Y CA 0.268 58.250 58.100 -0.196 0.000 1.469 338 Y CB 0.534 38.760 38.460 -0.391 0.000 1.242 338 Y HN 0.507 nan 8.280 nan 0.000 0.540 339 R N 2.129 122.506 120.500 -0.206 0.000 2.133 339 R HA -0.204 4.125 4.340 -0.018 0.000 0.247 339 R C 2.111 178.227 176.300 -0.306 0.000 1.151 339 R CA 1.803 57.703 56.100 -0.333 0.000 0.971 339 R CB -0.734 29.371 30.300 -0.326 0.000 0.866 339 R HN 1.024 nan 8.270 nan 0.000 0.447 340 G N 0.299 108.830 108.800 -0.448 0.000 2.442 340 G HA2 -0.334 3.616 3.960 -0.018 0.000 0.219 340 G HA3 -0.334 3.616 3.960 -0.018 0.000 0.219 340 G C 1.255 176.017 174.900 -0.230 0.000 1.141 340 G CA 0.764 45.586 45.100 -0.463 0.000 0.763 340 G HN 0.455 nan 8.290 nan 0.000 0.554 341 F N 1.597 121.374 119.950 -0.289 0.000 2.102 341 F HA -0.074 4.442 4.527 -0.018 0.000 0.298 341 F C 2.264 178.055 175.800 -0.016 0.000 1.105 341 F CA 1.961 59.980 58.000 0.031 0.000 1.239 341 F CB -0.176 38.927 39.000 0.172 0.000 0.991 341 F HN 0.129 nan 8.300 nan 0.000 0.474 342 D N 0.471 120.902 120.400 0.052 0.000 2.104 342 D HA -0.195 4.434 4.640 -0.018 0.000 0.194 342 D C 2.313 178.498 176.300 -0.192 0.000 0.994 342 D CA 1.873 55.878 54.000 0.009 0.000 0.830 342 D CB -0.289 40.623 40.800 0.186 0.000 0.959 342 D HN 0.398 nan 8.370 nan 0.000 0.452 343 I N -0.101 120.284 120.570 -0.309 0.000 2.233 343 I HA -0.094 4.065 4.170 -0.018 0.000 0.243 343 I C 2.513 178.111 176.117 -0.864 0.000 1.093 343 I CA 1.102 62.032 61.300 -0.617 0.000 1.380 343 I CB -0.574 37.005 38.000 -0.701 0.000 1.067 343 I HN 0.041 nan 8.210 nan 0.000 0.413 344 G N 0.933 109.377 108.800 -0.593 0.000 2.446 344 G HA2 -0.352 3.598 3.960 -0.018 0.000 0.217 344 G HA3 -0.352 3.598 3.960 -0.018 0.000 0.217 344 G C 1.378 176.074 174.900 -0.341 0.000 1.168 344 G CA 1.357 46.210 45.100 -0.412 0.000 0.771 344 G HN 0.356 nan 8.290 nan 0.000 0.551 345 N N 0.171 118.588 118.700 -0.472 0.000 2.036 345 N HA -0.208 4.521 4.740 -0.018 0.000 0.195 345 N C 1.994 177.429 175.510 -0.125 0.000 1.037 345 N CA 1.964 54.794 53.050 -0.367 0.000 0.855 345 N CB -0.484 37.673 38.487 -0.550 0.000 1.033 345 N HN 0.476 nan 8.380 nan 0.000 0.423 346 H N -0.861 118.075 119.070 -0.223 0.000 2.319 346 H HA -0.121 4.424 4.556 -0.018 0.000 0.297 346 H C 1.500 176.868 175.328 0.068 0.000 1.097 346 H CA 2.094 58.090 56.048 -0.088 0.000 1.285 346 H CB -0.458 29.200 29.762 -0.173 0.000 1.368 346 H HN 0.222 nan 8.280 nan 0.000 0.495 347 F N -0.008 119.657 119.950 -0.475 0.000 2.134 347 F HA -0.174 4.342 4.527 -0.018 0.000 0.299 347 F C 2.922 178.442 175.800 -0.467 0.000 1.097 347 F CA 0.805 58.304 58.000 -0.834 0.000 1.264 347 F CB -1.385 37.077 39.000 -0.896 0.000 1.001 347 F HN 0.312 nan 8.300 nan 0.000 0.479 348 C N 0.073 119.441 119.300 0.113 0.000 2.413 348 C HA -0.164 4.285 4.460 -0.018 0.000 0.277 348 C C 2.575 177.734 174.990 0.281 0.000 1.265 348 C CA 0.746 59.931 59.018 0.278 0.000 1.752 348 C CB -0.872 26.957 27.740 0.148 0.000 1.998 348 C HN 0.379 nan 8.230 nan 0.000 0.489 349 E N -0.383 119.943 120.200 0.210 0.000 2.338 349 E HA -0.165 4.174 4.350 -0.018 0.000 0.197 349 E C 1.674 178.376 176.600 0.170 0.000 1.007 349 E CA 0.851 57.393 56.400 0.236 0.000 0.849 349 E CB -0.247 29.544 29.700 0.152 0.000 0.774 349 E HN 0.806 nan 8.360 nan 0.000 0.506 350 W N 0.548 121.730 121.300 -0.197 0.000 2.364 350 W HA -0.064 4.585 4.660 -0.018 0.000 0.281 350 W C 2.121 178.513 176.519 -0.212 0.000 1.219 350 W CA 0.853 58.072 57.345 -0.210 0.000 1.220 350 W CB -0.521 28.781 29.460 -0.263 0.000 1.127 350 W HN 0.089 nan 8.180 nan 0.000 0.556 351 M N -2.284 117.267 119.600 -0.081 0.000 2.514 351 M HA 0.023 4.492 4.480 -0.018 0.000 0.258 351 M C -0.548 175.387 176.300 -0.610 0.000 1.119 351 M CA 0.785 55.835 55.300 -0.416 0.000 1.111 351 M CB -0.175 32.004 32.600 -0.701 0.000 1.390 351 M HN -0.283 nan 8.290 nan 0.000 0.475 352 Y N 0.210 120.508 120.300 -0.005 0.000 2.341 352 Y HA 0.407 4.946 4.550 -0.018 0.000 0.338 352 Y C -0.494 175.181 175.900 -0.374 0.000 0.965 352 Y CA -1.991 56.011 58.100 -0.164 0.000 1.108 352 Y CB 0.841 39.179 38.460 -0.203 0.000 1.180 352 Y HN -0.123 nan 8.280 nan 0.000 0.458 353 D N 1.995 122.299 120.400 -0.160 0.000 2.481 353 D HA 0.203 4.833 4.640 -0.018 0.000 0.246 353 D C -0.863 175.408 176.300 -0.049 0.000 1.109 353 D CA -0.644 53.274 54.000 -0.137 0.000 0.845 353 D CB 0.685 41.464 40.800 -0.034 0.000 1.160 353 D HN 0.452 nan 8.370 nan 0.000 0.534 354 Y N 1.393 121.839 120.300 0.242 0.000 2.470 354 Y HA 0.097 4.636 4.550 -0.017 0.000 0.284 354 Y C 1.994 178.045 175.900 0.252 0.000 1.188 354 Y CA -0.013 58.248 58.100 0.270 0.000 1.269 354 Y CB 0.200 38.707 38.460 0.079 0.000 1.094 354 Y HN 0.363 nan 8.280 nan 0.000 0.518 355 S N -2.108 113.781 115.700 0.316 0.000 2.554 355 S HA 0.075 4.534 4.470 -0.018 0.000 0.226 355 S C 0.037 174.813 174.600 0.293 0.000 0.980 355 S CA -0.422 57.929 58.200 0.250 0.000 0.939 355 S CB -0.550 62.749 63.200 0.165 0.000 0.832 355 S HN 0.246 nan 8.310 nan 0.000 0.486 356 Y N 3.194 123.601 120.300 0.178 0.000 2.526 356 Y HA 0.255 4.794 4.550 -0.018 0.000 0.330 356 Y C 1.077 177.105 175.900 0.213 0.000 1.156 356 Y CA -0.309 57.863 58.100 0.120 0.000 1.419 356 Y CB 0.645 39.123 38.460 0.031 0.000 1.250 356 Y HN 0.176 nan 8.280 nan 0.000 0.540 357 E N 3.655 123.796 120.200 -0.098 0.000 2.478 357 E HA 0.064 4.403 4.350 -0.018 0.000 0.194 357 E C -0.196 176.344 176.600 -0.100 0.000 1.045 357 E CA 0.415 56.809 56.400 -0.010 0.000 0.868 357 E CB 0.025 29.735 29.700 0.017 0.000 0.885 357 E HN 0.564 nan 8.360 nan 0.000 0.505 358 K N -0.193 119.736 120.400 -0.786 0.000 2.267 358 K HA 0.402 4.711 4.320 -0.018 0.000 0.246 358 K C -0.634 175.139 176.600 -1.378 0.000 0.954 358 K CA -1.022 54.748 56.287 -0.861 0.000 0.824 358 K CB 1.697 33.767 32.500 -0.717 0.000 1.167 358 K HN 0.148 nan 8.250 nan 0.000 0.431 359 Y N 3.903 123.310 120.300 -1.488 0.000 2.811 359 Y HA -0.037 4.503 4.550 -0.018 0.000 0.334 359 Y C -1.408 174.063 175.900 -0.716 0.000 1.247 359 Y CA -0.721 56.532 58.100 -1.412 0.000 1.526 359 Y CB 0.679 38.706 38.460 -0.721 0.000 1.284 359 Y HN 0.480 nan 8.280 nan 0.000 0.586 360 P HA 0.056 nan 4.420 nan 0.000 0.253 360 P C -0.450 176.304 177.300 -0.910 0.000 1.260 360 P CA 0.317 62.410 63.100 -1.678 0.000 0.800 360 P CB -0.187 30.755 31.700 -1.264 0.000 1.162 361 F N -2.570 117.133 119.950 -0.411 0.000 2.884 361 F HA -0.212 4.305 4.527 -0.017 0.000 0.294 361 F C 0.325 176.283 175.800 0.263 0.000 0.723 361 F CA 0.595 58.542 58.000 -0.088 0.000 1.294 361 F CB -2.889 36.102 39.000 -0.017 0.000 1.551 361 F HN 0.100 nan 8.300 nan 0.000 0.363 362 F N -1.598 118.455 119.950 0.171 0.000 2.643 362 F HA 0.865 5.381 4.527 -0.018 0.000 0.314 362 F C -0.485 175.379 175.800 0.106 0.000 1.096 362 F CA -1.919 56.228 58.000 0.245 0.000 0.953 362 F CB 1.488 40.679 39.000 0.318 0.000 1.345 362 F HN -0.184 nan 8.300 nan 0.000 0.468 363 R N 1.329 121.890 120.500 0.102 0.000 2.670 363 R HA 0.848 5.177 4.340 -0.018 0.000 0.289 363 R C -1.435 175.022 176.300 0.263 0.000 0.965 363 R CA -1.315 54.730 56.100 -0.091 0.000 0.899 363 R CB 2.159 32.300 30.300 -0.266 0.000 1.173 363 R HN 0.954 nan 8.270 nan 0.000 0.456 364 A N 2.210 125.154 122.820 0.207 0.000 2.330 364 A HA 0.403 4.712 4.320 -0.018 0.000 0.313 364 A C -0.947 176.623 177.584 -0.022 0.000 1.124 364 A CA -0.679 51.476 52.037 0.197 0.000 0.774 364 A CB 0.985 20.254 19.000 0.449 0.000 1.198 364 A HN 0.604 nan 8.150 nan 0.000 0.465 365 N N 2.851 121.474 118.700 -0.129 0.000 2.623 365 N HA 0.239 4.968 4.740 -0.018 0.000 0.256 365 N C 0.836 176.267 175.510 -0.132 0.000 1.045 365 N CA -0.640 52.341 53.050 -0.115 0.000 0.863 365 N CB 0.700 39.127 38.487 -0.100 0.000 1.182 365 N HN 0.625 nan 8.380 nan 0.000 0.523 366 I N 0.368 120.862 120.570 -0.128 0.000 2.423 366 I HA -0.154 4.005 4.170 -0.018 0.000 0.254 366 I C 1.559 177.631 176.117 -0.074 0.000 1.151 366 I CA 0.959 62.175 61.300 -0.141 0.000 1.421 366 I CB -0.021 37.830 38.000 -0.249 0.000 1.079 366 I HN 0.182 nan 8.210 nan 0.000 0.431 367 R N 1.022 121.486 120.500 -0.060 0.000 2.285 367 R HA -0.017 4.312 4.340 -0.018 0.000 0.213 367 R C 1.778 178.091 176.300 0.021 0.000 1.068 367 R CA 0.589 56.678 56.100 -0.019 0.000 1.004 367 R CB -0.142 30.141 30.300 -0.028 0.000 0.873 367 R HN 0.294 nan 8.270 nan 0.000 0.467 368 K N -0.628 119.787 120.400 0.026 0.000 2.374 368 K HA 0.054 4.363 4.320 -0.018 0.000 0.196 368 K C -0.189 176.510 176.600 0.166 0.000 1.023 368 K CA -0.247 56.090 56.287 0.083 0.000 1.103 368 K CB -0.299 32.222 32.500 0.036 0.000 0.848 368 K HN 0.199 nan 8.250 nan 0.000 0.528 369 Y N 3.459 123.735 120.300 -0.041 0.000 2.811 369 Y HA 0.057 4.596 4.550 -0.018 0.000 0.334 369 Y C -2.117 173.613 175.900 -0.283 0.000 1.247 369 Y CA -2.353 55.653 58.100 -0.158 0.000 1.526 369 Y CB 0.295 38.677 38.460 -0.130 0.000 1.284 369 Y HN 0.127 nan 8.280 nan 0.000 0.586 370 P HA -0.013 nan 4.420 nan 0.000 0.266 370 P C -0.434 176.521 177.300 -0.574 0.000 1.195 370 P CA -0.084 62.332 63.100 -1.139 0.000 0.768 370 P CB 0.403 30.753 31.700 -2.250 0.000 0.838 371 T N -0.717 113.663 114.554 -0.290 0.000 2.748 371 T HA 0.064 4.403 4.350 -0.018 0.000 0.304 371 T C 1.350 175.941 174.700 -0.182 0.000 1.041 371 T CA -0.436 61.578 62.100 -0.143 0.000 1.033 371 T CB 0.750 69.582 68.868 -0.060 0.000 0.995 371 T HN 0.421 nan 8.240 nan 0.000 0.536 372 K N 0.614 120.960 120.400 -0.090 0.000 2.074 372 K HA -0.215 4.094 4.320 -0.018 0.000 0.209 372 K C 2.308 178.878 176.600 -0.050 0.000 1.048 372 K CA 1.778 58.026 56.287 -0.065 0.000 0.926 372 K CB -0.240 32.251 32.500 -0.014 0.000 0.713 372 K HN 0.739 nan 8.250 nan 0.000 0.444 373 K N 0.632 121.015 120.400 -0.029 0.000 2.032 373 K HA -0.218 4.091 4.320 -0.018 0.000 0.209 373 K C 2.140 178.758 176.600 0.029 0.000 1.048 373 K CA 1.861 58.154 56.287 0.010 0.000 0.927 373 K CB -0.013 32.492 32.500 0.009 0.000 0.712 373 K HN 0.256 nan 8.250 nan 0.000 0.441 374 Q N 0.143 119.924 119.800 -0.031 0.000 2.084 374 Q HA -0.210 4.120 4.340 -0.018 0.000 0.202 374 Q C 2.292 178.241 176.000 -0.085 0.000 0.978 374 Q CA 1.884 57.679 55.803 -0.012 0.000 0.844 374 Q CB -0.019 28.673 28.738 -0.077 0.000 0.898 374 Q HN 0.466 nan 8.270 nan 0.000 0.426 375 Q N 0.289 119.904 119.800 -0.309 0.000 2.050 375 Q HA -0.135 4.194 4.340 -0.018 0.000 0.202 375 Q C 2.188 178.242 176.000 0.088 0.000 0.980 375 Q CA 1.041 56.642 55.803 -0.335 0.000 0.840 375 Q CB -0.110 28.402 28.738 -0.377 0.000 0.898 375 Q HN 0.371 nan 8.270 nan 0.000 0.424 376 L N -0.290 120.986 121.223 0.088 0.000 2.083 376 L HA -0.238 4.091 4.340 -0.018 0.000 0.209 376 L C 2.497 179.489 176.870 0.203 0.000 1.083 376 L CA 1.392 56.322 54.840 0.150 0.000 0.752 376 L CB -0.458 41.671 42.059 0.117 0.000 0.899 376 L HN 0.333 nan 8.230 nan 0.000 0.433 377 H N -0.406 118.741 119.070 0.127 0.000 2.319 377 H HA -0.278 4.267 4.556 -0.018 0.000 0.299 377 H C 2.009 177.457 175.328 0.199 0.000 1.092 377 H CA 2.111 58.245 56.048 0.144 0.000 1.302 377 H CB -0.248 29.597 29.762 0.137 0.000 1.373 377 H HN 0.272 nan 8.280 nan 0.000 0.497 378 F N 0.979 120.999 119.950 0.118 0.000 2.075 378 F HA -0.172 4.344 4.527 -0.018 0.000 0.297 378 F C 2.375 178.229 175.800 0.089 0.000 1.113 378 F CA 1.939 60.013 58.000 0.124 0.000 1.218 378 F CB -0.349 38.847 39.000 0.326 0.000 0.984 378 F HN 0.324 nan 8.300 nan 0.000 0.472 379 I N -2.219 118.597 120.570 0.411 0.000 2.546 379 I HA -0.121 4.038 4.170 -0.018 0.000 0.255 379 I C 2.056 178.220 176.117 0.078 0.000 1.163 379 I CA 1.408 62.863 61.300 0.258 0.000 1.457 379 I CB -0.834 37.304 38.000 0.231 0.000 1.092 379 I HN -0.021 nan 8.210 nan 0.000 0.434 380 S N 0.964 116.698 115.700 0.057 0.000 2.419 380 S HA -0.105 4.354 4.470 -0.018 0.000 0.233 380 S C 2.099 176.665 174.600 -0.056 0.000 1.016 380 S CA 1.653 59.869 58.200 0.028 0.000 0.974 380 S CB -0.228 63.014 63.200 0.070 0.000 0.786 380 S HN 0.602 nan 8.310 nan 0.000 0.492 381 S N -0.233 115.381 115.700 -0.144 0.000 2.421 381 S HA 0.092 4.551 4.470 -0.018 0.000 0.224 381 S C 1.525 176.012 174.600 -0.188 0.000 1.035 381 S CA 0.169 58.251 58.200 -0.197 0.000 0.953 381 S CB -0.332 62.682 63.200 -0.309 0.000 0.810 381 S HN 0.649 nan 8.310 nan 0.000 0.497 382 Y N 2.552 122.655 120.300 -0.328 0.000 2.145 382 Y HA -0.105 4.433 4.550 -0.018 0.000 0.286 382 Y C 1.883 177.684 175.900 -0.164 0.000 1.145 382 Y CA 1.438 59.377 58.100 -0.270 0.000 1.148 382 Y CB -0.395 37.927 38.460 -0.230 0.000 0.981 382 Y HN 0.117 nan 8.280 nan 0.000 0.507 383 L N 0.620 121.766 121.223 -0.128 0.000 2.017 383 L HA -0.155 4.174 4.340 -0.018 0.000 0.208 383 L C -0.468 176.159 176.870 -0.406 0.000 1.073 383 L CA 1.456 56.055 54.840 -0.401 0.000 0.745 383 L CB -1.652 39.762 42.059 -1.075 0.000 0.894 383 L HN 0.244 nan 8.230 nan 0.000 0.432 384 P HA -0.108 nan 4.420 nan 0.000 0.223 384 P C 1.125 178.389 177.300 -0.059 0.000 1.151 384 P CA 1.509 64.609 63.100 -0.001 0.000 0.787 384 P CB 0.112 31.876 31.700 0.107 0.000 0.788 385 A N -1.213 121.522 122.820 -0.141 0.000 2.016 385 A HA -0.073 4.236 4.320 -0.018 0.000 0.217 385 A C 1.921 179.427 177.584 -0.130 0.000 1.162 385 A CA 0.839 52.788 52.037 -0.147 0.000 0.662 385 A CB -1.302 17.577 19.000 -0.201 0.000 0.812 385 A HN 0.143 nan 8.150 nan 0.000 0.450 386 F N -0.372 119.336 119.950 -0.403 0.000 2.383 386 F HA 0.272 4.788 4.527 -0.019 0.000 0.287 386 F C 0.980 176.690 175.800 -0.150 0.000 1.069 386 F CA 0.575 58.361 58.000 -0.357 0.000 1.402 386 F CB 0.070 38.680 39.000 -0.649 0.000 1.116 386 F HN 0.194 nan 8.300 nan 0.000 0.549 387 Q N 0.874 120.553 119.800 -0.202 0.000 2.368 387 Q HA 0.248 4.577 4.340 -0.018 0.000 0.256 387 Q C 0.956 176.928 176.000 -0.046 0.000 0.980 387 Q CA 0.442 56.140 55.803 -0.175 0.000 0.887 387 Q CB 1.175 29.928 28.738 0.025 0.000 1.221 387 Q HN 0.498 nan 8.270 nan 0.000 0.458 388 N N 3.562 122.208 118.700 -0.091 0.000 2.061 388 N HA -0.229 4.500 4.740 -0.018 0.000 0.193 388 N C 1.085 176.605 175.510 0.017 0.000 1.030 388 N CA 2.102 55.128 53.050 -0.040 0.000 0.856 388 N CB -0.534 37.917 38.487 -0.061 0.000 1.023 388 N HN 0.822 nan 8.380 nan 0.000 0.424 389 D N -1.746 118.671 120.400 0.029 0.000 2.349 389 D HA 0.008 4.637 4.640 -0.018 0.000 0.224 389 D C 1.256 177.598 176.300 0.069 0.000 1.029 389 D CA -0.243 53.778 54.000 0.035 0.000 0.879 389 D CB -0.735 40.074 40.800 0.015 0.000 0.906 389 D HN 0.581 nan 8.370 nan 0.000 0.528 390 F N 1.705 121.646 119.950 -0.014 0.000 2.146 390 F HA -0.089 4.427 4.527 -0.018 0.000 0.298 390 F C 2.219 178.025 175.800 0.011 0.000 1.096 390 F CA 1.481 59.486 58.000 0.010 0.000 1.275 390 F CB 0.018 39.035 39.000 0.028 0.000 1.008 390 F HN -0.068 nan 8.300 nan 0.000 0.480 391 E N -0.116 120.161 120.200 0.128 0.000 2.160 391 E HA -0.247 4.092 4.350 -0.018 0.000 0.195 391 E C 1.261 177.818 176.600 -0.073 0.000 0.991 391 E CA 1.442 57.870 56.400 0.046 0.000 0.810 391 E CB -0.157 29.590 29.700 0.078 0.000 0.742 391 E HN 0.410 nan 8.360 nan 0.000 0.466 392 N N 0.007 118.660 118.700 -0.079 0.000 2.280 392 N HA 0.081 4.810 4.740 -0.018 0.000 0.192 392 N C 0.098 175.542 175.510 -0.110 0.000 1.109 392 N CA 0.106 53.111 53.050 -0.075 0.000 0.855 392 N CB 0.328 38.791 38.487 -0.041 0.000 0.974 392 N HN 0.155 nan 8.380 nan 0.000 0.482 393 L N 1.210 122.317 121.223 -0.192 0.000 2.476 393 L HA 0.074 4.403 4.340 -0.018 0.000 0.264 393 L C 1.202 177.969 176.870 -0.172 0.000 1.224 393 L CA -0.301 54.417 54.840 -0.203 0.000 0.821 393 L CB 0.238 42.098 42.059 -0.332 0.000 1.101 393 L HN 0.090 nan 8.230 nan 0.000 0.488 394 S N -0.315 115.312 115.700 -0.121 0.000 2.584 394 S HA 0.010 4.469 4.470 -0.018 0.000 0.270 394 S C 1.039 175.580 174.600 -0.100 0.000 1.346 394 S CA -0.380 57.768 58.200 -0.086 0.000 1.018 394 S CB 1.135 64.304 63.200 -0.052 0.000 0.899 394 S HN 0.646 nan 8.310 nan 0.000 0.542 395 T N 0.820 115.336 114.554 -0.063 0.000 2.759 395 T HA -0.151 4.188 4.350 -0.018 0.000 0.269 395 T C 1.655 176.339 174.700 -0.026 0.000 1.042 395 T CA 1.828 63.903 62.100 -0.042 0.000 1.140 395 T CB -0.489 68.370 68.868 -0.015 0.000 0.864 395 T HN 0.825 nan 8.240 nan 0.000 0.455 396 E N 0.732 120.920 120.200 -0.022 0.000 2.047 396 E HA -0.164 4.175 4.350 -0.018 0.000 0.191 396 E C 2.618 179.217 176.600 -0.003 0.000 0.987 396 E CA 1.499 57.896 56.400 -0.004 0.000 0.799 396 E CB -0.112 29.587 29.700 -0.003 0.000 0.752 396 E HN 0.635 nan 8.360 nan 0.000 0.449 397 E N 1.742 121.925 120.200 -0.028 0.000 2.085 397 E HA -0.260 4.080 4.350 -0.018 0.000 0.194 397 E C 1.841 178.429 176.600 -0.021 0.000 0.994 397 E CA 1.823 58.206 56.400 -0.029 0.000 0.801 397 E CB -0.644 29.017 29.700 -0.065 0.000 0.743 397 E HN 0.293 nan 8.360 nan 0.000 0.453 398 K N 0.243 120.590 120.400 -0.090 0.000 2.026 398 K HA -0.086 4.223 4.320 -0.018 0.000 0.208 398 K C 2.749 179.432 176.600 0.138 0.000 1.048 398 K CA 1.460 57.710 56.287 -0.063 0.000 0.929 398 K CB -0.115 32.274 32.500 -0.186 0.000 0.713 398 K HN 0.340 nan 8.250 nan 0.000 0.439 399 S N 1.537 117.288 115.700 0.085 0.000 2.359 399 S HA -0.147 4.312 4.470 -0.018 0.000 0.224 399 S C 2.047 176.711 174.600 0.106 0.000 1.035 399 S CA 1.236 59.495 58.200 0.099 0.000 1.018 399 S CB -0.352 62.886 63.200 0.064 0.000 0.876 399 S HN 0.197 nan 8.310 nan 0.000 0.448 400 I N 1.378 122.001 120.570 0.088 0.000 2.163 400 I HA -0.203 3.956 4.170 -0.018 0.000 0.243 400 I C 2.174 178.362 176.117 0.117 0.000 1.085 400 I CA 1.335 62.687 61.300 0.086 0.000 1.347 400 I CB -0.435 37.604 38.000 0.066 0.000 1.044 400 I HN 0.235 nan 8.210 nan 0.000 0.408 401 I N 0.494 121.161 120.570 0.161 0.000 2.179 401 I HA -0.306 3.854 4.170 -0.018 0.000 0.242 401 I C 2.557 178.793 176.117 0.199 0.000 1.088 401 I CA 1.509 62.936 61.300 0.211 0.000 1.357 401 I CB -0.396 37.812 38.000 0.346 0.000 1.051 401 I HN 0.174 nan 8.210 nan 0.000 0.409 402 K N 0.391 120.923 120.400 0.219 0.000 2.009 402 K HA -0.193 4.116 4.320 -0.018 0.000 0.210 402 K C 2.120 178.799 176.600 0.133 0.000 1.049 402 K CA 1.300 57.695 56.287 0.180 0.000 0.929 402 K CB -0.147 32.469 32.500 0.194 0.000 0.714 402 K HN 0.218 nan 8.250 nan 0.000 0.440 403 E N 0.874 121.144 120.200 0.117 0.000 2.077 403 E HA -0.207 4.132 4.350 -0.018 0.000 0.193 403 E C 1.976 178.627 176.600 0.085 0.000 0.989 403 E CA 1.211 57.666 56.400 0.090 0.000 0.800 403 E CB -0.064 29.681 29.700 0.075 0.000 0.746 403 E HN 0.230 nan 8.360 nan 0.000 0.452 404 E N 0.557 120.812 120.200 0.092 0.000 2.150 404 E HA -0.100 4.239 4.350 -0.018 0.000 0.193 404 E C 2.011 178.665 176.600 0.090 0.000 0.985 404 E CA 0.785 57.237 56.400 0.086 0.000 0.814 404 E CB -0.189 29.565 29.700 0.090 0.000 0.752 404 E HN 0.201 nan 8.360 nan 0.000 0.466 405 M N -0.612 119.046 119.600 0.097 0.000 2.200 405 M HA -0.077 4.392 4.480 -0.018 0.000 0.265 405 M C 1.669 178.014 176.300 0.075 0.000 1.066 405 M CA 1.115 56.463 55.300 0.080 0.000 1.127 405 M CB 0.030 32.677 32.600 0.079 0.000 1.379 405 M HN 0.154 nan 8.290 nan 0.000 0.420 406 L N 0.032 121.311 121.223 0.093 0.000 2.046 406 L HA -0.245 4.084 4.340 -0.018 0.000 0.208 406 L C 2.369 179.294 176.870 0.092 0.000 1.077 406 L CA 1.165 56.067 54.840 0.104 0.000 0.747 406 L CB -0.790 41.327 42.059 0.097 0.000 0.896 406 L HN 0.412 nan 8.230 nan 0.000 0.432 407 L N -0.396 120.873 121.223 0.077 0.000 2.017 407 L HA -0.248 4.081 4.340 -0.018 0.000 0.208 407 L C 2.659 179.580 176.870 0.085 0.000 1.073 407 L CA 1.515 56.394 54.840 0.065 0.000 0.745 407 L CB -0.590 41.501 42.059 0.053 0.000 0.894 407 L HN 0.407 nan 8.230 nan 0.000 0.432 408 E N 0.401 120.664 120.200 0.106 0.000 2.033 408 E HA -0.248 4.091 4.350 -0.018 0.000 0.199 408 E C 2.145 178.875 176.600 0.216 0.000 1.011 408 E CA 2.568 59.070 56.400 0.171 0.000 0.815 408 E CB -0.006 29.763 29.700 0.116 0.000 0.755 408 E HN 0.393 nan 8.360 nan 0.000 0.451 409 V N -0.154 119.814 119.914 0.090 0.000 2.358 409 V HA -0.183 3.926 4.120 -0.018 0.000 0.246 409 V C 1.954 178.093 176.094 0.076 0.000 1.047 409 V CA 1.981 64.286 62.300 0.007 0.000 1.035 409 V CB -0.803 30.909 31.823 -0.184 0.000 0.658 409 V HN 0.194 nan 8.190 nan 0.000 0.452 410 N N 0.759 119.530 118.700 0.118 0.000 2.244 410 N HA -0.096 4.633 4.740 -0.018 0.000 0.183 410 N C 2.042 177.583 175.510 0.051 0.000 1.016 410 N CA 1.722 54.847 53.050 0.125 0.000 0.866 410 N CB -0.244 38.316 38.487 0.121 0.000 0.980 410 N HN 0.588 nan 8.380 nan 0.000 0.430 411 R N -0.148 120.376 120.500 0.040 0.000 2.062 411 R HA 0.017 4.347 4.340 -0.018 0.000 0.229 411 R C 1.927 178.173 176.300 -0.091 0.000 1.128 411 R CA 0.918 56.985 56.100 -0.055 0.000 0.960 411 R CB -0.362 29.879 30.300 -0.098 0.000 0.855 411 R HN 0.150 nan 8.270 nan 0.000 0.432 412 F N 0.955 120.897 119.950 -0.012 0.000 2.365 412 F HA -0.093 4.423 4.527 -0.018 0.000 0.300 412 F C 2.468 178.250 175.800 -0.030 0.000 1.090 412 F CA 0.913 58.923 58.000 0.017 0.000 1.408 412 F CB -0.316 38.709 39.000 0.042 0.000 1.060 412 F HN 0.095 nan 8.300 nan 0.000 0.534 413 A N 0.339 123.198 122.820 0.064 0.000 1.986 413 A HA -0.202 4.107 4.320 -0.018 0.000 0.220 413 A C 2.232 179.771 177.584 -0.074 0.000 1.171 413 A CA 1.511 53.514 52.037 -0.056 0.000 0.640 413 A CB -1.069 17.950 19.000 0.031 0.000 0.811 413 A HN 0.424 nan 8.150 nan 0.000 0.451 414 L N -0.982 120.256 121.223 0.025 0.000 2.043 414 L HA -0.268 4.061 4.340 -0.018 0.000 0.212 414 L C 3.074 180.089 176.870 0.241 0.000 1.075 414 L CA 1.242 56.169 54.840 0.145 0.000 0.752 414 L CB -0.560 41.496 42.059 -0.004 0.000 0.891 414 L HN 0.464 nan 8.230 nan 0.000 0.432 415 A N -1.173 121.718 122.820 0.119 0.000 1.969 415 A HA -0.210 4.099 4.320 -0.018 0.000 0.218 415 A C 2.525 180.213 177.584 0.174 0.000 1.169 415 A CA 1.822 53.927 52.037 0.113 0.000 0.635 415 A CB -0.565 18.537 19.000 0.171 0.000 0.810 415 A HN 0.380 nan 8.150 nan 0.000 0.445 416 S N -0.969 114.782 115.700 0.085 0.000 2.353 416 S HA -0.228 4.231 4.470 -0.018 0.000 0.222 416 S C 2.071 176.676 174.600 0.008 0.000 1.035 416 S CA 1.625 59.798 58.200 -0.044 0.000 1.025 416 S CB -0.588 62.452 63.200 -0.267 0.000 0.902 416 S HN 0.719 nan 8.310 nan 0.000 0.440 417 H N -0.720 118.394 119.070 0.074 0.000 2.353 417 H HA -0.037 4.508 4.556 -0.018 0.000 0.300 417 H C 1.976 177.113 175.328 -0.318 0.000 1.090 417 H CA 1.551 57.561 56.048 -0.063 0.000 1.327 417 H CB -0.887 28.883 29.762 0.014 0.000 1.383 417 H HN 0.528 nan 8.280 nan 0.000 0.508 418 F N 0.752 120.560 119.950 -0.236 0.000 2.084 418 F HA -0.165 4.351 4.527 -0.018 0.000 0.296 418 F C 2.521 178.144 175.800 -0.295 0.000 1.111 418 F CA 0.761 58.493 58.000 -0.447 0.000 1.224 418 F CB -0.329 38.442 39.000 -0.381 0.000 0.991 418 F HN 0.023 nan 8.300 nan 0.000 0.471 419 L N -0.473 120.718 121.223 -0.053 0.000 1.989 419 L HA -0.227 4.102 4.340 -0.018 0.000 0.211 419 L C 1.915 178.734 176.870 -0.084 0.000 1.071 419 L CA 2.138 56.857 54.840 -0.203 0.000 0.749 419 L CB -1.051 40.645 42.059 -0.604 0.000 0.890 419 L HN 0.300 nan 8.230 nan 0.000 0.431 420 W N -0.843 120.475 121.300 0.029 0.000 2.518 420 W HA 0.103 4.752 4.660 -0.019 0.000 0.273 420 W C 2.346 178.922 176.519 0.095 0.000 1.247 420 W CA 0.282 57.660 57.345 0.054 0.000 1.288 420 W CB -0.608 28.835 29.460 -0.027 0.000 1.107 420 W HN 0.304 nan 8.180 nan 0.000 0.586 421 G N 1.170 109.960 108.800 -0.017 0.000 2.459 421 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.217 421 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.217 421 G C 1.419 176.419 174.900 0.167 0.000 1.183 421 G CA 1.046 46.018 45.100 -0.213 0.000 0.776 421 G HN 0.162 nan 8.290 nan 0.000 0.552 422 L N -1.293 120.009 121.223 0.132 0.000 2.046 422 L HA -0.041 4.288 4.340 -0.018 0.000 0.208 422 L C 2.610 179.539 176.870 0.099 0.000 1.077 422 L CA 1.379 56.340 54.840 0.202 0.000 0.747 422 L CB -0.487 41.710 42.059 0.230 0.000 0.896 422 L HN 0.475 nan 8.230 nan 0.000 0.432 423 W N 0.940 122.151 121.300 -0.148 0.000 2.304 423 W HA -0.293 4.356 4.660 -0.019 0.000 0.315 423 W C 2.672 179.094 176.519 -0.161 0.000 1.233 423 W CA 2.171 59.247 57.345 -0.449 0.000 1.261 423 W CB -0.207 29.244 29.460 -0.015 0.000 1.150 423 W HN -0.029 nan 8.180 nan 0.000 0.494 424 S N 0.681 116.565 115.700 0.307 0.000 2.382 424 S HA -0.209 4.250 4.470 -0.018 0.000 0.228 424 S C 1.762 176.387 174.600 0.041 0.000 1.027 424 S CA 1.637 59.978 58.200 0.235 0.000 0.991 424 S CB -0.520 63.088 63.200 0.680 0.000 0.823 424 S HN 0.330 nan 8.310 nan 0.000 0.469 425 I N 1.126 121.759 120.570 0.106 0.000 2.179 425 I HA -0.165 3.994 4.170 -0.018 0.000 0.242 425 I C 2.194 178.330 176.117 0.032 0.000 1.088 425 I CA 0.962 62.348 61.300 0.143 0.000 1.357 425 I CB -0.661 37.447 38.000 0.179 0.000 1.051 425 I HN 0.140 nan 8.210 nan 0.000 0.409 426 V N 0.548 120.371 119.914 -0.152 0.000 2.287 426 V HA -0.295 3.814 4.120 -0.018 0.000 0.248 426 V C 2.566 178.429 176.094 -0.384 0.000 1.053 426 V CA 1.708 63.854 62.300 -0.257 0.000 1.027 426 V CB -0.766 30.850 31.823 -0.346 0.000 0.646 426 V HN 0.457 nan 8.190 nan 0.000 0.447 427 Q N 0.061 119.442 119.800 -0.698 0.000 2.124 427 Q HA -0.121 4.208 4.340 -0.018 0.000 0.202 427 Q C 2.438 177.962 176.000 -0.794 0.000 0.977 427 Q CA 1.892 57.086 55.803 -1.014 0.000 0.850 427 Q CB -1.015 26.608 28.738 -1.858 0.000 0.901 427 Q HN 0.654 nan 8.270 nan 0.000 0.429 428 A N 1.029 123.600 122.820 -0.415 0.000 1.986 428 A HA -0.247 4.062 4.320 -0.018 0.000 0.220 428 A C 2.160 179.845 177.584 0.169 0.000 1.171 428 A CA 2.140 54.182 52.037 0.008 0.000 0.640 428 A CB -0.302 18.784 19.000 0.143 0.000 0.811 428 A HN 0.245 nan 8.150 nan 0.000 0.451 429 K N 0.250 120.758 120.400 0.180 0.000 2.098 429 K HA 0.079 4.388 4.320 -0.018 0.000 0.203 429 K C 1.617 178.222 176.600 0.009 0.000 1.051 429 K CA 1.578 57.962 56.287 0.162 0.000 0.957 429 K CB -0.335 32.134 32.500 -0.053 0.000 0.738 429 K HN 0.638 nan 8.250 nan 0.000 0.447 430 I N -2.958 117.553 120.570 -0.098 0.000 3.939 430 I HA 0.248 4.407 4.170 -0.018 0.000 0.313 430 I C 0.589 176.644 176.117 -0.104 0.000 1.274 430 I CA -0.429 60.812 61.300 -0.099 0.000 1.301 430 I CB 0.349 38.279 38.000 -0.116 0.000 1.105 430 I HN -0.065 nan 8.210 nan 0.000 0.427 431 S N 1.418 117.011 115.700 -0.178 0.000 2.580 431 S HA 0.213 4.672 4.470 -0.018 0.000 0.274 431 S C 1.234 175.837 174.600 0.006 0.000 1.329 431 S CA 0.169 58.291 58.200 -0.130 0.000 1.036 431 S CB 0.982 64.011 63.200 -0.286 0.000 0.919 431 S HN 0.532 nan 8.310 nan 0.000 0.515 432 S N 4.376 120.098 115.700 0.036 0.000 2.517 432 S HA 0.251 4.710 4.470 -0.018 0.000 0.214 432 S C 0.598 175.254 174.600 0.093 0.000 0.991 432 S CA -0.353 57.884 58.200 0.063 0.000 0.906 432 S CB -0.154 63.071 63.200 0.041 0.000 0.789 432 S HN 0.628 nan 8.310 nan 0.000 0.513 433 I N 3.029 123.676 120.570 0.128 0.000 2.588 433 I HA 0.233 4.392 4.170 -0.018 0.000 0.283 433 I C 0.690 176.924 176.117 0.195 0.000 1.119 433 I CA -0.029 61.352 61.300 0.134 0.000 1.419 433 I CB 0.321 38.407 38.000 0.143 0.000 1.394 433 I HN 0.426 nan 8.210 nan 0.000 0.562 434 E N 6.218 126.466 120.200 0.080 0.000 2.217 434 E HA 0.292 4.631 4.350 -0.018 0.000 0.279 434 E C -1.581 175.046 176.600 0.045 0.000 1.068 434 E CA -0.027 56.412 56.400 0.065 0.000 0.882 434 E CB 0.455 30.119 29.700 -0.061 0.000 1.039 434 E HN 0.419 nan 8.360 nan 0.000 0.418 435 F N 1.948 121.886 119.950 -0.020 0.000 2.725 435 F HA 0.321 4.838 4.527 -0.017 0.000 0.311 435 F C -0.342 175.417 175.800 -0.068 0.000 1.121 435 F CA -0.572 57.370 58.000 -0.097 0.000 0.978 435 F CB 1.245 39.876 39.000 -0.616 0.000 1.274 435 F HN 0.371 nan 8.300 nan 0.000 0.440 436 G N 3.729 112.147 108.800 -0.638 0.000 3.008 436 G HA2 0.125 4.074 3.960 -0.018 0.000 0.272 436 G HA3 0.125 4.074 3.960 -0.018 0.000 0.272 436 G C 0.022 174.847 174.900 -0.124 0.000 0.764 436 G CA 0.023 44.898 45.100 -0.375 0.000 2.029 436 G HN 0.702 nan 8.290 nan 0.000 0.587 437 Y N 1.177 121.604 120.300 0.212 0.000 2.181 437 Y HA -0.138 4.401 4.550 -0.018 0.000 0.288 437 Y C 2.767 178.820 175.900 0.255 0.000 1.146 437 Y CA 1.166 59.465 58.100 0.332 0.000 1.164 437 Y CB -0.048 38.551 38.460 0.232 0.000 0.982 437 Y HN 0.330 nan 8.280 nan 0.000 0.515 438 M N -0.307 119.481 119.600 0.312 0.000 2.132 438 M HA -0.185 4.284 4.480 -0.018 0.000 0.263 438 M C 1.447 177.884 176.300 0.230 0.000 1.065 438 M CA 1.431 56.855 55.300 0.208 0.000 1.122 438 M CB -1.019 31.619 32.600 0.064 0.000 1.365 438 M HN 0.203 nan 8.290 nan 0.000 0.411 439 D N -0.729 119.816 120.400 0.241 0.000 2.117 439 D HA -0.184 4.445 4.640 -0.018 0.000 0.197 439 D C 1.893 178.428 176.300 0.390 0.000 0.987 439 D CA 1.096 55.268 54.000 0.287 0.000 0.829 439 D CB -0.465 40.470 40.800 0.225 0.000 0.961 439 D HN 0.367 nan 8.370 nan 0.000 0.460 440 Y N 1.538 121.942 120.300 0.173 0.000 2.145 440 Y HA -0.187 4.353 4.550 -0.018 0.000 0.286 440 Y C 2.263 178.169 175.900 0.010 0.000 1.145 440 Y CA 1.644 59.611 58.100 -0.222 0.000 1.148 440 Y CB -0.469 37.805 38.460 -0.309 0.000 0.981 440 Y HN -0.046 nan 8.280 nan 0.000 0.507 441 A N -0.067 122.863 122.820 0.183 0.000 1.892 441 A HA -0.326 3.983 4.320 -0.018 0.000 0.218 441 A C 2.152 179.871 177.584 0.225 0.000 1.188 441 A CA 2.164 54.317 52.037 0.193 0.000 0.631 441 A CB -0.993 18.201 19.000 0.324 0.000 0.822 441 A HN 0.556 nan 8.150 nan 0.000 0.447 442 Q N -0.289 119.654 119.800 0.238 0.000 2.084 442 Q HA -0.043 4.286 4.340 -0.018 0.000 0.202 442 Q C 2.088 178.207 176.000 0.198 0.000 0.978 442 Q CA 2.215 58.181 55.803 0.272 0.000 0.844 442 Q CB -0.682 28.192 28.738 0.227 0.000 0.898 442 Q HN 0.574 nan 8.270 nan 0.000 0.426 443 A N 0.464 123.346 122.820 0.105 0.000 1.883 443 A HA -0.223 4.086 4.320 -0.018 0.000 0.217 443 A C 2.040 179.593 177.584 -0.052 0.000 1.186 443 A CA 1.711 53.791 52.037 0.071 0.000 0.624 443 A CB -0.509 18.570 19.000 0.132 0.000 0.822 443 A HN 0.257 nan 8.150 nan 0.000 0.444 444 R N -1.181 119.151 120.500 -0.281 0.000 2.081 444 R HA -0.056 4.273 4.340 -0.018 0.000 0.235 444 R C 1.792 177.906 176.300 -0.311 0.000 1.131 444 R CA 1.308 57.205 56.100 -0.338 0.000 0.960 444 R CB -1.240 28.756 30.300 -0.507 0.000 0.856 444 R HN 0.605 nan 8.270 nan 0.000 0.436 445 F N 1.466 121.375 119.950 -0.069 0.000 2.206 445 F HA -0.099 4.417 4.527 -0.018 0.000 0.298 445 F C 2.015 177.846 175.800 0.051 0.000 1.090 445 F CA 1.078 59.043 58.000 -0.058 0.000 1.323 445 F CB -0.331 38.668 39.000 -0.001 0.000 1.028 445 F HN -0.017 nan 8.300 nan 0.000 0.492 446 D N 0.227 120.768 120.400 0.235 0.000 2.104 446 D HA -0.189 4.440 4.640 -0.018 0.000 0.194 446 D C 2.360 178.707 176.300 0.079 0.000 0.994 446 D CA 1.579 55.692 54.000 0.189 0.000 0.830 446 D CB -0.604 40.278 40.800 0.136 0.000 0.959 446 D HN 0.233 nan 8.370 nan 0.000 0.452 447 A N -0.164 122.595 122.820 -0.101 0.000 1.930 447 A HA -0.195 4.114 4.320 -0.018 0.000 0.217 447 A C 2.166 179.459 177.584 -0.485 0.000 1.175 447 A CA 1.175 53.000 52.037 -0.354 0.000 0.627 447 A CB -0.974 17.659 19.000 -0.611 0.000 0.815 447 A HN 0.335 nan 8.150 nan 0.000 0.443 448 Y N -0.300 119.661 120.300 -0.566 0.000 2.097 448 Y HA -0.271 4.269 4.550 -0.018 0.000 0.282 448 Y C 1.919 177.629 175.900 -0.316 0.000 1.152 448 Y CA 2.285 60.155 58.100 -0.383 0.000 1.136 448 Y CB -0.544 37.661 38.460 -0.425 0.000 0.975 448 Y HN 0.277 nan 8.280 nan 0.000 0.498 449 F N -0.853 119.097 119.950 0.000 0.000 2.186 449 F HA -0.096 4.420 4.527 -0.018 0.000 0.299 449 F C 2.552 178.283 175.800 -0.114 0.000 1.090 449 F CA 1.764 59.713 58.000 -0.084 0.000 1.307 449 F CB -1.136 37.854 39.000 -0.016 0.000 1.019 449 F HN 0.252 nan 8.300 nan 0.000 0.489 450 H N 0.001 119.067 119.070 -0.006 0.000 2.321 450 H HA -0.201 4.344 4.556 -0.018 0.000 0.300 450 H C 2.287 177.534 175.328 -0.136 0.000 1.087 450 H CA 2.223 58.232 56.048 -0.066 0.000 1.319 450 H CB -0.234 29.477 29.762 -0.086 0.000 1.379 450 H HN 0.180 nan 8.280 nan 0.000 0.501 451 Q N 0.755 120.399 119.800 -0.262 0.000 2.124 451 Q HA -0.120 4.209 4.340 -0.018 0.000 0.202 451 Q C 2.137 177.947 176.000 -0.315 0.000 0.977 451 Q CA 1.821 57.434 55.803 -0.318 0.000 0.850 451 Q CB -0.048 28.570 28.738 -0.200 0.000 0.901 451 Q HN 0.474 nan 8.270 nan 0.000 0.429 452 K N -0.310 119.887 120.400 -0.338 0.000 2.032 452 K HA -0.160 4.149 4.320 -0.018 0.000 0.209 452 K C 2.236 178.723 176.600 -0.188 0.000 1.048 452 K CA 1.647 57.768 56.287 -0.276 0.000 0.927 452 K CB -0.140 32.191 32.500 -0.282 0.000 0.712 452 K HN 0.204 nan 8.250 nan 0.000 0.441 453 R N 0.929 121.319 120.500 -0.184 0.000 2.081 453 R HA -0.119 4.210 4.340 -0.018 0.000 0.235 453 R C 2.256 178.432 176.300 -0.207 0.000 1.131 453 R CA 1.375 57.377 56.100 -0.163 0.000 0.960 453 R CB -0.151 30.064 30.300 -0.143 0.000 0.856 453 R HN 0.168 nan 8.270 nan 0.000 0.436 454 K N 0.586 120.793 120.400 -0.322 0.000 2.032 454 K HA -0.115 4.194 4.320 -0.018 0.000 0.209 454 K C 1.998 178.499 176.600 -0.165 0.000 1.048 454 K CA 1.258 57.381 56.287 -0.273 0.000 0.927 454 K CB -0.089 32.204 32.500 -0.344 0.000 0.712 454 K HN 0.166 nan 8.250 nan 0.000 0.441 455 L N -0.523 120.604 121.223 -0.160 0.000 2.446 455 L HA 0.100 4.429 4.340 -0.018 0.000 0.219 455 L C 1.002 177.821 176.870 -0.086 0.000 1.116 455 L CA 0.325 55.100 54.840 -0.108 0.000 0.844 455 L CB -0.147 41.844 42.059 -0.112 0.000 0.970 455 L HN 0.422 nan 8.230 nan 0.000 0.457 456 G N 1.380 110.124 108.800 -0.094 0.000 2.246 456 G HA2 -0.222 3.728 3.960 -0.018 0.000 0.273 456 G HA3 -0.222 3.728 3.960 -0.018 0.000 0.273 456 G C 0.126 174.990 174.900 -0.060 0.000 1.055 456 G CA 0.373 45.432 45.100 -0.068 0.000 0.851 456 G HN 0.277 nan 8.290 nan 0.000 0.500 457 V N 0.000 119.868 119.914 -0.077 0.000 2.409 457 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 457 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 457 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556