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 2ihw_1_G DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK 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 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G C 0.000 174.897 174.900 -0.005 0.000 0.946 188 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 189 K N 0.844 121.241 120.400 -0.005 0.000 2.579 189 K HA 0.219 4.539 4.320 0.000 0.000 0.257 189 K C -1.530 175.066 176.600 -0.006 0.000 0.950 189 K CA -0.622 55.662 56.287 -0.005 0.000 0.862 189 K CB 2.242 34.740 32.500 -0.004 0.000 1.317 189 K HN 0.164 nan 8.250 nan 0.000 0.436 190 D N 1.665 122.061 120.400 -0.007 0.000 2.423 190 D HA 0.099 4.739 4.640 0.000 0.000 0.238 190 D C 0.059 176.355 176.300 -0.007 0.000 1.142 190 D CA 0.622 54.617 54.000 -0.008 0.000 0.884 190 D CB 0.636 41.431 40.800 -0.008 0.000 1.199 190 D HN 0.208 nan 8.370 nan 0.000 0.438 191 R N 1.305 121.800 120.500 -0.009 0.000 2.713 191 R HA 0.211 4.551 4.340 0.000 0.000 0.282 191 R C -1.187 175.107 176.300 -0.010 0.000 1.472 191 R CA -0.472 55.623 56.100 -0.009 0.000 1.060 191 R CB 0.539 30.833 30.300 -0.009 0.000 1.237 191 R HN 0.359 nan 8.270 nan 0.000 0.484 192 T N 3.523 118.072 114.554 -0.008 0.000 2.907 192 T HA 0.230 4.580 4.350 0.000 0.000 0.298 192 T C -0.515 174.181 174.700 -0.007 0.000 1.017 192 T CA -0.141 61.954 62.100 -0.008 0.000 1.118 192 T CB 0.992 69.857 68.868 -0.005 0.000 0.948 192 T HN 0.621 nan 8.240 nan 0.000 0.531 193 E N 1.136 121.330 120.200 -0.009 0.000 2.343 193 E HA 0.463 4.813 4.350 0.000 0.000 0.286 193 E C -3.139 173.461 176.600 -0.001 0.000 0.915 193 E CA -1.998 54.400 56.400 -0.003 0.000 0.784 193 E CB 0.073 29.770 29.700 -0.005 0.000 1.251 193 E HN 0.241 nan 8.360 nan 0.000 0.407 194 P HA -0.046 nan 4.420 nan 0.000 0.263 194 P C -0.716 176.602 177.300 0.030 0.000 1.168 194 P CA -0.203 62.909 63.100 0.020 0.000 0.759 194 P CB 0.413 32.129 31.700 0.026 0.000 0.782 195 V N 4.547 124.482 119.914 0.034 0.000 2.397 195 V HA 0.113 4.233 4.120 0.000 0.000 0.262 195 V C 0.746 176.909 176.094 0.113 0.000 1.047 195 V CA 0.345 62.680 62.300 0.060 0.000 1.003 195 V CB -0.382 31.468 31.823 0.046 0.000 1.037 195 V HN 0.496 nan 8.190 nan 0.000 0.480 196 K N 2.893 123.407 120.400 0.189 0.000 2.306 196 K HA 0.762 5.082 4.320 0.000 0.000 0.236 196 K C 0.984 177.676 176.600 0.155 0.000 1.013 196 K CA -0.148 56.230 56.287 0.150 0.000 0.857 196 K CB 1.891 34.461 32.500 0.117 0.000 1.214 196 K HN 0.743 nan 8.250 nan 0.000 0.449 197 G N 1.452 110.294 108.800 0.071 0.000 2.627 197 G HA2 -0.394 3.566 3.960 0.000 0.000 0.312 197 G HA3 -0.394 3.566 3.960 0.000 0.000 0.312 197 G C 0.729 175.649 174.900 0.033 0.000 1.299 197 G CA 0.884 45.997 45.100 0.023 0.000 0.989 197 G HN 0.724 nan 8.290 nan 0.000 0.547 198 F N 0.945 120.778 119.950 -0.194 0.000 2.106 198 F HA -0.295 4.232 4.527 0.000 0.000 0.299 198 F C 2.824 178.535 175.800 -0.148 0.000 1.082 198 F CA 2.727 60.609 58.000 -0.196 0.000 1.244 198 F CB -0.192 38.648 39.000 -0.265 0.000 0.997 198 F HN 0.572 nan 8.300 nan 0.000 0.486 199 H N -0.751 118.466 119.070 0.245 0.000 2.489 199 H HA -0.152 4.404 4.556 0.000 0.000 0.295 199 H C 2.011 177.406 175.328 0.111 0.000 1.082 199 H CA 1.220 57.342 56.048 0.123 0.000 1.295 199 H CB -0.167 29.628 29.762 0.055 0.000 1.380 199 H HN 0.236 nan 8.280 nan 0.000 0.548 200 K N 0.451 120.967 120.400 0.195 0.000 2.148 200 K HA -0.039 4.281 4.320 0.000 0.000 0.204 200 K C 2.421 179.083 176.600 0.102 0.000 1.050 200 K CA 0.686 57.047 56.287 0.122 0.000 0.942 200 K CB -0.009 32.540 32.500 0.081 0.000 0.724 200 K HN 0.295 nan 8.250 nan 0.000 0.446 201 A N 1.478 124.372 122.820 0.124 0.000 1.877 201 A HA -0.190 4.130 4.320 0.000 0.000 0.216 201 A C 2.079 179.728 177.584 0.109 0.000 1.186 201 A CA 1.423 53.523 52.037 0.106 0.000 0.620 201 A CB -0.412 18.662 19.000 0.122 0.000 0.822 201 A HN 0.266 nan 8.150 nan 0.000 0.443 202 M N -0.410 119.271 119.600 0.135 0.000 2.229 202 M HA -0.107 4.373 4.480 0.000 0.000 0.264 202 M C 1.895 178.236 176.300 0.067 0.000 1.063 202 M CA 1.435 56.794 55.300 0.098 0.000 1.114 202 M CB -0.161 32.493 32.600 0.091 0.000 1.387 202 M HN 0.244 nan 8.290 nan 0.000 0.420 203 V N 0.559 120.514 119.914 0.069 0.000 2.343 203 V HA -0.290 3.830 4.120 0.000 0.000 0.247 203 V C 2.152 178.271 176.094 0.041 0.000 1.051 203 V CA 1.859 64.188 62.300 0.048 0.000 1.036 203 V CB -0.603 31.249 31.823 0.049 0.000 0.654 203 V HN 0.466 nan 8.190 nan 0.000 0.451 204 K N -0.451 119.977 120.400 0.046 0.000 2.025 204 K HA -0.125 4.195 4.320 0.000 0.000 0.207 204 K C 2.282 178.904 176.600 0.037 0.000 1.049 204 K CA 1.863 58.172 56.287 0.037 0.000 0.933 204 K CB -0.486 32.034 32.500 0.034 0.000 0.714 204 K HN 0.445 nan 8.250 nan 0.000 0.438 205 T N 1.365 115.946 114.554 0.044 0.000 2.580 205 T HA -0.176 4.174 4.350 0.000 0.000 0.265 205 T C 1.749 176.473 174.700 0.040 0.000 1.063 205 T CA 1.548 63.673 62.100 0.043 0.000 1.170 205 T CB -0.112 68.786 68.868 0.050 0.000 0.863 205 T HN 0.111 nan 8.240 nan 0.000 0.418 206 M N 1.329 120.951 119.600 0.037 0.000 2.279 206 M HA 0.013 4.493 4.480 0.000 0.000 0.264 206 M C 2.549 178.865 176.300 0.026 0.000 1.062 206 M CA 1.010 56.327 55.300 0.029 0.000 1.099 206 M CB -1.491 31.119 32.600 0.017 0.000 1.394 206 M HN 0.136 nan 8.290 nan 0.000 0.426 207 S N 0.996 116.712 115.700 0.026 0.000 2.368 207 S HA -0.034 4.436 4.470 0.000 0.000 0.224 207 S C 2.129 176.747 174.600 0.030 0.000 1.029 207 S CA 1.286 59.501 58.200 0.024 0.000 0.988 207 S CB -0.254 62.959 63.200 0.022 0.000 0.838 207 S HN 0.580 nan 8.310 nan 0.000 0.462 208 A N 1.594 124.433 122.820 0.033 0.000 1.908 208 A HA 0.059 4.379 4.320 0.000 0.000 0.218 208 A C 2.298 179.911 177.584 0.049 0.000 1.181 208 A CA 1.704 53.761 52.037 0.034 0.000 0.627 208 A CB -1.086 17.932 19.000 0.029 0.000 0.818 208 A HN 0.532 nan 8.150 nan 0.000 0.445 209 A N -0.310 122.550 122.820 0.067 0.000 2.186 209 A HA -0.035 4.285 4.320 0.000 0.000 0.219 209 A C 1.944 179.618 177.584 0.150 0.000 1.159 209 A CA 1.283 53.394 52.037 0.124 0.000 0.680 209 A CB -0.694 18.403 19.000 0.162 0.000 0.787 209 A HN 0.524 nan 8.150 nan 0.000 0.467 210 L N -0.857 120.414 121.223 0.079 0.000 2.261 210 L HA -0.182 4.158 4.340 0.000 0.000 0.216 210 L C 1.977 178.891 176.870 0.073 0.000 1.114 210 L CA 1.294 56.172 54.840 0.063 0.000 0.777 210 L CB -0.363 41.715 42.059 0.031 0.000 0.910 210 L HN 0.407 nan 8.230 nan 0.000 0.440 211 K N 0.236 120.676 120.400 0.067 0.000 2.525 211 K HA 0.143 4.463 4.320 0.000 0.000 0.192 211 K C 0.409 177.045 176.600 0.060 0.000 1.029 211 K CA 0.437 56.755 56.287 0.051 0.000 1.029 211 K CB 0.238 32.757 32.500 0.033 0.000 0.814 211 K HN 0.315 nan 8.250 nan 0.000 0.503 212 I N 3.140 123.771 120.570 0.102 0.000 2.328 212 I HA 0.171 4.341 4.170 0.000 0.000 0.287 212 I C -2.509 173.697 176.117 0.148 0.000 1.012 212 I CA -2.661 58.674 61.300 0.058 0.000 1.195 212 I CB 1.284 39.245 38.000 -0.065 0.000 1.350 212 I HN -0.311 nan 8.210 nan 0.000 0.464 213 P HA 0.092 nan 4.420 nan 0.000 0.269 213 P C -0.962 176.448 177.300 0.182 0.000 1.263 213 P CA 0.038 63.232 63.100 0.156 0.000 0.813 213 P CB -0.025 31.736 31.700 0.101 0.000 0.868 214 H N 2.734 121.873 119.070 0.114 0.000 2.620 214 H HA 0.361 4.917 4.556 0.000 0.000 0.313 214 H C -0.434 175.021 175.328 0.213 0.000 1.075 214 H CA -0.105 56.021 56.048 0.130 0.000 1.397 214 H CB 0.029 29.829 29.762 0.064 0.000 1.446 214 H HN 0.300 nan 8.280 nan 0.000 0.493 215 F N 2.398 122.457 119.950 0.181 0.000 2.421 215 F HA 0.583 5.110 4.527 0.000 0.000 0.337 215 F C 0.382 176.283 175.800 0.169 0.000 1.105 215 F CA -0.866 57.250 58.000 0.193 0.000 1.049 215 F CB 1.257 40.392 39.000 0.226 0.000 1.139 215 F HN 0.540 nan 8.300 nan 0.000 0.479 216 G N 4.767 113.179 108.800 -0.646 0.000 2.372 216 G HA2 0.442 4.402 3.960 0.000 0.000 0.323 216 G HA3 0.442 4.402 3.960 0.000 0.000 0.323 216 G C -2.467 172.091 174.900 -0.570 0.000 1.152 216 G CA -0.487 44.370 45.100 -0.405 0.000 0.906 216 G HN 0.742 nan 8.290 nan 0.000 0.460 217 Y N 1.824 121.943 120.300 -0.301 0.000 2.354 217 Y HA 0.545 5.095 4.550 0.000 0.000 0.330 217 Y C -0.445 175.518 175.900 0.104 0.000 1.011 217 Y CA -1.132 56.891 58.100 -0.129 0.000 1.099 217 Y CB 1.153 39.616 38.460 0.005 0.000 1.179 217 Y HN 0.664 nan 8.280 nan 0.000 0.442 218 C N 4.230 123.204 119.300 -0.544 0.000 2.771 218 C HA 0.813 5.273 4.460 0.000 0.000 0.333 218 C C -0.840 173.948 174.990 -0.337 0.000 1.267 218 C CA -0.426 58.433 59.018 -0.264 0.000 1.721 218 C CB 1.852 29.480 27.740 -0.186 0.000 2.222 218 C HN 0.915 nan 8.230 nan 0.000 0.485 219 D N -0.755 119.668 120.400 0.038 0.000 2.671 219 D HA 0.347 4.987 4.640 0.000 0.000 0.273 219 D C -1.576 174.819 176.300 0.158 0.000 1.264 219 D CA -0.324 53.729 54.000 0.088 0.000 0.788 219 D CB 1.458 42.345 40.800 0.145 0.000 1.324 219 D HN 0.786 nan 8.370 nan 0.000 0.424 220 E N -0.244 120.022 120.200 0.111 0.000 2.202 220 E HA 0.671 5.021 4.350 0.000 0.000 0.272 220 E C -0.883 175.751 176.600 0.055 0.000 0.951 220 E CA -0.927 55.496 56.400 0.038 0.000 0.813 220 E CB 2.152 31.861 29.700 0.014 0.000 1.151 220 E HN 0.052 nan 8.360 nan 0.000 0.398 221 V N 1.760 121.685 119.914 0.017 0.000 2.540 221 V HA 0.209 4.329 4.120 0.000 0.000 0.302 221 V C -0.697 175.376 176.094 -0.036 0.000 1.035 221 V CA -0.942 61.365 62.300 0.012 0.000 0.873 221 V CB 1.766 33.591 31.823 0.004 0.000 0.992 221 V HN 0.826 nan 8.190 nan 0.000 0.428 222 D N 4.419 124.798 120.400 -0.036 0.000 2.396 222 D HA 0.295 4.935 4.640 0.000 0.000 0.225 222 D C 0.191 176.451 176.300 -0.067 0.000 1.121 222 D CA -0.132 53.838 54.000 -0.049 0.000 0.853 222 D CB 1.388 42.168 40.800 -0.033 0.000 1.043 222 D HN 0.505 nan 8.370 nan 0.000 0.500 223 L N 3.456 124.631 121.223 -0.080 0.000 2.872 223 L HA 0.067 4.407 4.340 0.000 0.000 0.245 223 L C 1.861 178.689 176.870 -0.070 0.000 1.211 223 L CA -0.120 54.668 54.840 -0.086 0.000 1.013 223 L CB 0.175 42.161 42.059 -0.122 0.000 1.326 223 L HN 0.308 nan 8.230 nan 0.000 0.525 224 T N -0.849 113.669 114.554 -0.060 0.000 2.720 224 T HA -0.183 4.167 4.350 0.000 0.000 0.268 224 T C 1.760 176.434 174.700 -0.043 0.000 1.037 224 T CA 1.257 63.330 62.100 -0.045 0.000 1.144 224 T CB 0.064 68.908 68.868 -0.041 0.000 0.864 224 T HN 0.288 nan 8.240 nan 0.000 0.444 225 E N 0.706 120.869 120.200 -0.061 0.000 2.031 225 E HA -0.058 4.292 4.350 0.000 0.000 0.193 225 E C 2.250 178.800 176.600 -0.083 0.000 0.994 225 E CA 0.866 57.222 56.400 -0.074 0.000 0.800 225 E CB -0.468 29.173 29.700 -0.098 0.000 0.752 225 E HN 0.330 nan 8.360 nan 0.000 0.447 226 L N 0.641 121.805 121.223 -0.098 0.000 2.131 226 L HA -0.153 4.187 4.340 0.000 0.000 0.210 226 L C 2.322 179.176 176.870 -0.025 0.000 1.092 226 L CA 0.876 55.629 54.840 -0.144 0.000 0.759 226 L CB -0.128 41.835 42.059 -0.159 0.000 0.903 226 L HN -0.076 nan 8.230 nan 0.000 0.435 227 V N 0.007 119.973 119.914 0.087 0.000 2.237 227 V HA -0.357 3.763 4.120 0.000 0.000 0.245 227 V C 2.565 178.681 176.094 0.038 0.000 1.046 227 V CA 2.263 64.668 62.300 0.175 0.000 1.007 227 V CB -0.701 31.201 31.823 0.133 0.000 0.638 227 V HN 0.571 nan 8.190 nan 0.000 0.445 228 K N -0.090 120.308 120.400 -0.004 0.000 2.063 228 K HA -0.186 4.134 4.320 0.000 0.000 0.208 228 K C 2.198 178.773 176.600 -0.042 0.000 1.048 228 K CA 1.611 57.884 56.287 -0.022 0.000 0.928 228 K CB -0.384 32.101 32.500 -0.025 0.000 0.713 228 K HN 0.283 nan 8.250 nan 0.000 0.442 229 L N 1.645 122.826 121.223 -0.070 0.000 1.989 229 L HA -0.213 4.127 4.340 0.000 0.000 0.211 229 L C 2.669 179.485 176.870 -0.090 0.000 1.071 229 L CA 2.200 56.986 54.840 -0.091 0.000 0.749 229 L CB -0.884 41.079 42.059 -0.160 0.000 0.890 229 L HN 0.445 nan 8.230 nan 0.000 0.431 230 R N -0.441 119.965 120.500 -0.157 0.000 2.081 230 R HA -0.182 4.158 4.340 0.000 0.000 0.235 230 R C 2.011 178.262 176.300 -0.082 0.000 1.131 230 R CA 1.275 57.288 56.100 -0.145 0.000 0.960 230 R CB -0.099 29.977 30.300 -0.373 0.000 0.856 230 R HN 0.340 nan 8.270 nan 0.000 0.436 231 E N 0.952 121.107 120.200 -0.073 0.000 2.114 231 E HA -0.243 4.107 4.350 0.000 0.000 0.199 231 E C 1.764 178.347 176.600 -0.028 0.000 1.008 231 E CA 2.028 58.402 56.400 -0.044 0.000 0.810 231 E CB -0.113 29.570 29.700 -0.027 0.000 0.739 231 E HN 0.711 nan 8.360 nan 0.000 0.456 232 E N -0.020 120.167 120.200 -0.022 0.000 2.385 232 E HA -0.037 4.313 4.350 0.000 0.000 0.194 232 E C 2.161 178.764 176.600 0.005 0.000 1.013 232 E CA 0.174 56.569 56.400 -0.010 0.000 0.866 232 E CB -0.237 29.457 29.700 -0.010 0.000 0.832 232 E HN 0.206 nan 8.360 nan 0.000 0.500 233 L N 0.769 122.003 121.223 0.017 0.000 2.395 233 L HA 0.005 4.345 4.340 0.000 0.000 0.218 233 L C 2.388 179.287 176.870 0.049 0.000 1.130 233 L CA 0.509 55.377 54.840 0.047 0.000 0.826 233 L CB -0.076 42.048 42.059 0.109 0.000 0.941 233 L HN 0.079 nan 8.230 nan 0.000 0.451 234 K N 0.453 120.871 120.400 0.031 0.000 2.002 234 K HA -0.161 4.159 4.320 0.000 0.000 0.209 234 K C -0.308 176.335 176.600 0.072 0.000 1.048 234 K CA 1.398 57.712 56.287 0.044 0.000 0.930 234 K CB -1.288 31.214 32.500 0.003 0.000 0.714 234 K HN 0.224 nan 8.250 nan 0.000 0.438 235 P HA -0.173 nan 4.420 nan 0.000 0.218 235 P C 1.157 178.504 177.300 0.077 0.000 1.146 235 P CA 1.128 64.260 63.100 0.054 0.000 0.820 235 P CB 0.007 31.716 31.700 0.016 0.000 0.778 236 I N -1.628 118.971 120.570 0.048 0.000 2.716 236 I HA -0.033 4.137 4.170 0.000 0.000 0.259 236 I C 2.042 178.170 176.117 0.018 0.000 1.172 236 I CA 0.982 62.291 61.300 0.015 0.000 1.478 236 I CB -1.542 36.448 38.000 -0.018 0.000 1.104 236 I HN -0.086 nan 8.210 nan 0.000 0.439 237 A N 0.163 123.030 122.820 0.079 0.000 1.911 237 A HA -0.110 4.210 4.320 0.000 0.000 0.212 237 A C 2.204 179.883 177.584 0.158 0.000 1.189 237 A CA 0.407 52.522 52.037 0.130 0.000 0.639 237 A CB -0.794 18.300 19.000 0.157 0.000 0.839 237 A HN 0.282 nan 8.150 nan 0.000 0.449 238 F N 1.302 121.270 119.950 0.031 0.000 2.102 238 F HA -0.034 4.493 4.527 0.000 0.000 0.298 238 F C 2.375 178.188 175.800 0.022 0.000 1.105 238 F CA 1.344 59.359 58.000 0.025 0.000 1.239 238 F CB -0.222 38.783 39.000 0.009 0.000 0.991 238 F HN 0.221 nan 8.300 nan 0.000 0.474 239 A N -0.021 122.927 122.820 0.214 0.000 2.285 239 A HA -0.177 4.143 4.320 0.000 0.000 0.214 239 A C 1.985 179.566 177.584 -0.005 0.000 1.188 239 A CA 1.420 53.512 52.037 0.091 0.000 0.707 239 A CB -0.755 18.294 19.000 0.083 0.000 0.771 239 A HN 0.552 nan 8.150 nan 0.000 0.488 240 R N -2.279 118.210 120.500 -0.018 0.000 2.509 240 R HA 0.270 4.610 4.340 0.000 0.000 0.297 240 R C 0.895 177.198 176.300 0.005 0.000 0.951 240 R CA 0.519 56.616 56.100 -0.005 0.000 1.103 240 R CB 0.474 30.777 30.300 0.005 0.000 1.283 240 R HN 0.679 nan 8.270 nan 0.000 0.534 241 G N 1.592 110.318 108.800 -0.123 0.000 2.140 241 G HA2 -0.171 3.789 3.960 0.000 0.000 0.211 241 G HA3 -0.171 3.789 3.960 0.000 0.000 0.211 241 G C -0.260 174.563 174.900 -0.129 0.000 1.013 241 G CA -0.364 44.629 45.100 -0.178 0.000 0.705 241 G HN 0.111 nan 8.290 nan 0.000 0.508 242 I N 0.136 120.654 120.570 -0.086 0.000 2.656 242 I HA 0.386 4.556 4.170 0.000 0.000 0.292 242 I C -0.047 176.093 176.117 0.037 0.000 1.144 242 I CA -1.329 59.965 61.300 -0.009 0.000 1.038 242 I CB 1.955 40.009 38.000 0.089 0.000 1.244 242 I HN 0.085 nan 8.210 nan 0.000 0.420 243 K N 5.228 125.644 120.400 0.027 0.000 2.183 243 K HA 0.504 4.824 4.320 0.000 0.000 0.274 243 K C -0.861 175.752 176.600 0.021 0.000 1.009 243 K CA -0.895 55.433 56.287 0.068 0.000 0.888 243 K CB 2.086 34.623 32.500 0.060 0.000 1.078 243 K HN 0.220 nan 8.250 nan 0.000 0.459 244 L N 3.235 124.472 121.223 0.023 0.000 2.297 244 L HA 0.104 4.444 4.340 0.000 0.000 0.277 244 L C 0.384 177.201 176.870 -0.090 0.000 1.040 244 L CA 0.092 54.915 54.840 -0.029 0.000 0.867 244 L CB 0.554 42.617 42.059 0.006 0.000 1.244 244 L HN 0.821 nan 8.230 nan 0.000 0.433 245 S N 3.077 118.728 115.700 -0.082 0.000 2.596 245 S HA 0.256 4.726 4.470 0.000 0.000 0.262 245 S C 1.032 175.528 174.600 -0.173 0.000 1.218 245 S CA -0.001 58.145 58.200 -0.090 0.000 0.998 245 S CB 0.156 63.364 63.200 0.014 0.000 1.060 245 S HN 0.393 nan 8.310 nan 0.000 0.552 246 F N -0.150 119.752 119.950 -0.080 0.000 2.619 246 F HA 0.228 4.756 4.527 0.000 0.000 0.293 246 F C 2.407 177.910 175.800 -0.495 0.000 1.119 246 F CA 0.012 57.839 58.000 -0.288 0.000 1.445 246 F CB -0.314 38.312 39.000 -0.622 0.000 1.119 246 F HN 0.272 nan 8.300 nan 0.000 0.573 247 M N 0.411 119.963 119.600 -0.081 0.000 2.108 247 M HA -0.180 4.300 4.480 0.000 0.000 0.257 247 M C -0.598 175.743 176.300 0.067 0.000 1.071 247 M CA 1.972 57.314 55.300 0.070 0.000 1.093 247 M CB -2.390 30.295 32.600 0.142 0.000 1.345 247 M HN -0.051 nan 8.290 nan 0.000 0.403 248 P HA -0.127 nan 4.420 nan 0.000 0.218 248 P C 1.411 178.599 177.300 -0.187 0.000 1.148 248 P CA 1.266 64.243 63.100 -0.207 0.000 0.822 248 P CB -0.210 31.216 31.700 -0.456 0.000 0.784 249 F N -2.152 117.798 119.950 -0.001 0.000 2.118 249 F HA -0.061 4.466 4.527 0.000 0.000 0.293 249 F C 2.179 178.132 175.800 0.255 0.000 1.102 249 F CA 0.974 59.007 58.000 0.055 0.000 1.247 249 F CB -1.521 37.465 39.000 -0.022 0.000 1.017 249 F HN -0.200 nan 8.300 nan 0.000 0.475 250 F N 0.013 120.222 119.950 0.431 0.000 2.147 250 F HA -0.230 4.297 4.527 0.000 0.000 0.301 250 F C 2.221 178.355 175.800 0.558 0.000 1.084 250 F CA 0.852 59.155 58.000 0.505 0.000 1.268 250 F CB -1.502 37.822 39.000 0.540 0.000 1.009 250 F HN -0.027 nan 8.300 nan 0.000 0.486 251 L N -0.195 121.361 121.223 0.554 0.000 2.072 251 L HA -0.115 4.225 4.340 0.000 0.000 0.205 251 L C 2.379 179.453 176.870 0.339 0.000 1.079 251 L CA 1.596 56.688 54.840 0.419 0.000 0.752 251 L CB -0.972 41.249 42.059 0.270 0.000 0.906 251 L HN -0.047 nan 8.230 nan 0.000 0.436 252 K N -0.517 120.027 120.400 0.241 0.000 2.103 252 K HA -0.011 4.310 4.320 0.000 0.000 0.204 252 K C 2.040 178.747 176.600 0.178 0.000 1.052 252 K CA 1.258 57.642 56.287 0.162 0.000 0.945 252 K CB -0.290 32.251 32.500 0.068 0.000 0.722 252 K HN 0.243 nan 8.250 nan 0.000 0.443 253 A N 0.715 123.675 122.820 0.234 0.000 1.883 253 A HA -0.111 4.209 4.320 0.000 0.000 0.217 253 A C 2.379 180.275 177.584 0.521 0.000 1.186 253 A CA 2.102 54.266 52.037 0.211 0.000 0.624 253 A CB -1.195 17.759 19.000 -0.078 0.000 0.822 253 A HN 0.401 nan 8.150 nan 0.000 0.444 254 A N -0.558 122.733 122.820 0.785 0.000 1.892 254 A HA -0.186 4.134 4.320 0.000 0.000 0.218 254 A C 2.533 180.296 177.584 0.297 0.000 1.188 254 A CA 2.545 54.965 52.037 0.638 0.000 0.631 254 A CB -1.083 18.261 19.000 0.573 0.000 0.822 254 A HN 0.710 nan 8.150 nan 0.000 0.447 255 S N -0.581 115.271 115.700 0.252 0.000 2.356 255 S HA -0.101 4.369 4.470 0.000 0.000 0.223 255 S C 1.986 176.747 174.600 0.268 0.000 1.032 255 S CA 1.403 59.752 58.200 0.249 0.000 1.005 255 S CB -0.524 62.894 63.200 0.362 0.000 0.867 255 S HN 0.479 nan 8.310 nan 0.000 0.449 256 L N 0.870 122.213 121.223 0.200 0.000 2.042 256 L HA -0.068 4.272 4.340 0.000 0.000 0.210 256 L C 2.818 179.871 176.870 0.304 0.000 1.076 256 L CA 1.374 56.302 54.840 0.147 0.000 0.749 256 L CB -1.062 40.894 42.059 -0.172 0.000 0.893 256 L HN 0.542 nan 8.230 nan 0.000 0.432 257 G N -0.073 108.948 108.800 0.369 0.000 2.421 257 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 257 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 257 G C 1.560 176.767 174.900 0.512 0.000 1.171 257 G CA 0.510 45.854 45.100 0.407 0.000 0.775 257 G HN 0.268 nan 8.290 nan 0.000 0.543 258 L N 0.181 121.611 121.223 0.345 0.000 2.187 258 L HA -0.069 4.271 4.340 0.000 0.000 0.213 258 L C 2.763 179.713 176.870 0.133 0.000 1.100 258 L CA 0.452 55.320 54.840 0.047 0.000 0.765 258 L CB -0.382 41.335 42.059 -0.571 0.000 0.904 258 L HN 0.195 nan 8.230 nan 0.000 0.437 259 L N -1.172 120.194 121.223 0.238 0.000 2.093 259 L HA -0.164 4.176 4.340 0.000 0.000 0.208 259 L C 2.636 179.544 176.870 0.064 0.000 1.085 259 L CA 0.741 55.696 54.840 0.191 0.000 0.755 259 L CB -0.523 41.642 42.059 0.178 0.000 0.904 259 L HN 0.275 nan 8.230 nan 0.000 0.435 260 Q N -0.262 119.567 119.800 0.048 0.000 2.245 260 Q HA 0.030 4.370 4.340 0.000 0.000 0.201 260 Q C 0.118 175.699 176.000 -0.698 0.000 0.955 260 Q CA 1.023 56.646 55.803 -0.300 0.000 0.870 260 Q CB 0.143 28.694 28.738 -0.310 0.000 0.945 260 Q HN 0.430 nan 8.270 nan 0.000 0.461 261 F N -0.046 119.971 119.950 0.112 0.000 2.531 261 F HA 0.319 4.846 4.527 0.000 0.000 0.333 261 F C -1.734 174.072 175.800 0.010 0.000 1.292 261 F CA -2.098 55.938 58.000 0.060 0.000 1.184 261 F CB 1.504 40.543 39.000 0.064 0.000 1.426 261 F HN -0.084 nan 8.300 nan 0.000 0.559 262 P HA -0.182 nan 4.420 nan 0.000 0.219 262 P C 2.027 179.432 177.300 0.175 0.000 1.146 262 P CA 1.227 64.433 63.100 0.177 0.000 0.808 262 P CB 0.408 32.246 31.700 0.231 0.000 0.779 263 I N -1.175 119.499 120.570 0.173 0.000 2.454 263 I HA -0.189 3.981 4.170 0.000 0.000 0.254 263 I C 1.638 177.686 176.117 -0.114 0.000 1.156 263 I CA 1.107 62.401 61.300 -0.011 0.000 1.433 263 I CB -0.115 37.908 38.000 0.039 0.000 1.082 263 I HN -0.123 nan 8.210 nan 0.000 0.432 264 L N 0.146 121.299 121.223 -0.117 0.000 2.465 264 L HA -0.085 4.255 4.340 0.000 0.000 0.224 264 L C 0.964 177.770 176.870 -0.107 0.000 1.145 264 L CA 0.565 55.288 54.840 -0.195 0.000 0.834 264 L CB -0.503 41.273 42.059 -0.471 0.000 0.944 264 L HN 0.239 nan 8.230 nan 0.000 0.451 265 N N 0.501 119.134 118.700 -0.112 0.000 2.671 265 N HA 0.380 5.120 4.740 0.000 0.000 0.303 265 N C -0.450 175.051 175.510 -0.014 0.000 1.351 265 N CA -0.039 52.979 53.050 -0.054 0.000 0.991 265 N CB 0.363 38.783 38.487 -0.112 0.000 1.307 265 N HN 0.194 nan 8.380 nan 0.000 0.512 266 A N -0.884 121.895 122.820 -0.068 0.000 2.524 266 A HA 0.867 5.187 4.320 0.000 0.000 0.289 266 A C -0.824 176.694 177.584 -0.111 0.000 1.248 266 A CA -0.579 51.377 52.037 -0.135 0.000 0.712 266 A CB 1.227 20.002 19.000 -0.375 0.000 1.312 266 A HN 0.183 nan 8.150 nan 0.000 0.441 267 S N -1.633 113.991 115.700 -0.127 0.000 2.618 267 S HA 0.768 5.239 4.470 0.000 0.000 0.277 267 S C -0.794 173.752 174.600 -0.090 0.000 1.138 267 S CA 0.047 58.199 58.200 -0.081 0.000 0.844 267 S CB 1.741 64.918 63.200 -0.038 0.000 1.127 267 S HN 1.901 nan 8.310 nan 0.000 0.474 268 V N -0.573 119.304 119.914 -0.062 0.000 3.141 268 V HA 0.851 4.971 4.120 0.000 0.000 0.312 268 V C -0.972 175.105 176.094 -0.028 0.000 1.157 268 V CA -0.994 61.276 62.300 -0.050 0.000 1.041 268 V CB 1.746 33.538 31.823 -0.053 0.000 1.071 268 V HN 0.898 nan 8.190 nan 0.000 0.441 269 D N 0.010 120.400 120.400 -0.018 0.000 2.509 269 D HA 0.339 4.979 4.640 0.000 0.000 0.275 269 D C 1.056 177.353 176.300 -0.005 0.000 1.189 269 D CA -0.079 53.916 54.000 -0.008 0.000 1.098 269 D CB 0.047 40.845 40.800 -0.003 0.000 1.177 269 D HN 0.441 nan 8.370 nan 0.000 0.599 270 E N -0.575 119.624 120.200 -0.001 0.000 2.085 270 E HA -0.144 4.206 4.350 0.000 0.000 0.194 270 E C 0.731 177.332 176.600 0.001 0.000 0.994 270 E CA 1.330 57.731 56.400 0.001 0.000 0.801 270 E CB -0.377 29.325 29.700 0.003 0.000 0.743 270 E HN 0.509 nan 8.360 nan 0.000 0.453 271 N N -2.021 116.679 118.700 0.000 0.000 2.177 271 N HA 0.078 4.818 4.740 0.000 0.000 0.218 271 N C -0.380 175.129 175.510 -0.002 0.000 1.182 271 N CA 0.326 53.376 53.050 0.000 0.000 0.882 271 N CB 0.700 39.188 38.487 0.002 0.000 1.052 271 N HN 0.032 nan 8.380 nan 0.000 0.519 272 C N 1.431 120.727 119.300 -0.006 0.000 4.497 272 C HA -0.145 4.315 4.460 0.000 0.000 0.292 272 C C 1.739 176.726 174.990 -0.006 0.000 1.366 272 C CA 0.251 59.263 59.018 -0.010 0.000 1.987 272 C CB -1.689 26.044 27.740 -0.010 0.000 1.241 272 C HN 0.460 nan 8.230 nan 0.000 0.788 273 Q N 0.473 120.272 119.800 -0.002 0.000 2.187 273 Q HA 0.056 4.396 4.340 0.000 0.000 0.199 273 Q C 0.714 176.717 176.000 0.005 0.000 0.957 273 Q CA 1.896 57.701 55.803 0.002 0.000 0.857 273 Q CB -0.044 28.697 28.738 0.004 0.000 0.929 273 Q HN 1.032 nan 8.270 nan 0.000 0.453 274 N N -0.818 117.883 118.700 0.002 0.000 2.405 274 N HA 0.457 5.197 4.740 0.000 0.000 0.274 274 N C -1.007 174.497 175.510 -0.009 0.000 1.170 274 N CA -0.564 52.491 53.050 0.007 0.000 0.848 274 N CB 1.331 39.830 38.487 0.020 0.000 1.629 274 N HN -0.172 nan 8.380 nan 0.000 0.481 275 I N 0.210 120.773 120.570 -0.012 0.000 2.499 275 I HA 0.420 4.590 4.170 0.000 0.000 0.296 275 I C -0.272 175.832 176.117 -0.021 0.000 0.992 275 I CA -0.600 60.653 61.300 -0.078 0.000 1.297 275 I CB 1.602 39.482 38.000 -0.200 0.000 1.410 275 I HN 0.479 nan 8.210 nan 0.000 0.507 276 T N 4.470 118.990 114.554 -0.056 0.000 2.791 276 T HA 0.410 4.760 4.350 0.000 0.000 0.288 276 T C -0.745 173.956 174.700 0.001 0.000 0.999 276 T CA -0.368 61.750 62.100 0.030 0.000 0.952 276 T CB 0.303 69.187 68.868 0.027 0.000 0.938 276 T HN 0.154 nan 8.240 nan 0.000 0.444 277 Y N 2.987 123.296 120.300 0.016 0.000 2.336 277 Y HA 0.342 4.892 4.550 0.000 0.000 0.335 277 Y C 1.012 176.931 175.900 0.032 0.000 1.046 277 Y CA -0.737 57.376 58.100 0.022 0.000 1.198 277 Y CB 0.743 39.214 38.460 0.018 0.000 1.182 277 Y HN 0.194 nan 8.280 nan 0.000 0.502 278 K N 2.660 123.157 120.400 0.161 0.000 2.211 278 K HA 0.450 4.770 4.320 0.000 0.000 0.275 278 K C 0.588 177.279 176.600 0.152 0.000 1.024 278 K CA -0.165 56.199 56.287 0.127 0.000 0.887 278 K CB 1.856 34.416 32.500 0.100 0.000 1.084 278 K HN 0.813 nan 8.250 nan 0.000 0.463 279 A N 2.853 125.740 122.820 0.111 0.000 1.902 279 A HA -0.076 4.244 4.320 0.000 0.000 0.217 279 A C 0.684 178.302 177.584 0.057 0.000 1.181 279 A CA 1.148 53.232 52.037 0.078 0.000 0.623 279 A CB -0.068 18.952 19.000 0.034 0.000 0.818 279 A HN 0.622 nan 8.150 nan 0.000 0.443 280 S N 0.465 116.208 115.700 0.072 0.000 2.489 280 S HA 0.342 4.812 4.470 0.000 0.000 0.277 280 S C -0.595 174.113 174.600 0.179 0.000 1.230 280 S CA -0.410 57.816 58.200 0.045 0.000 1.053 280 S CB 0.235 63.462 63.200 0.046 0.000 0.955 280 S HN 0.540 nan 8.310 nan 0.000 0.488 281 H N 2.553 121.652 119.070 0.049 0.000 3.109 281 H HA 0.165 4.721 4.556 0.000 0.000 0.266 281 H C -0.205 175.170 175.328 0.079 0.000 1.334 281 H CA -0.363 55.720 56.048 0.058 0.000 1.456 281 H CB -0.321 29.468 29.762 0.046 0.000 1.587 281 H HN 0.602 nan 8.280 nan 0.000 0.500 282 N N 4.749 123.574 118.700 0.208 0.000 2.801 282 N HA 0.181 4.921 4.740 0.000 0.000 0.235 282 N C -0.564 175.057 175.510 0.185 0.000 1.069 282 N CA -0.320 52.824 53.050 0.158 0.000 0.946 282 N CB 0.995 39.552 38.487 0.116 0.000 1.212 282 N HN 0.429 nan 8.380 nan 0.000 0.509 283 I N 1.566 122.261 120.570 0.208 0.000 2.322 283 I HA 0.192 4.362 4.170 0.000 0.000 0.292 283 I C 1.306 177.543 176.117 0.200 0.000 1.060 283 I CA -0.534 60.926 61.300 0.267 0.000 1.309 283 I CB 0.675 38.869 38.000 0.323 0.000 1.415 283 I HN 0.375 nan 8.210 nan 0.000 0.492 284 G N 7.410 116.313 108.800 0.172 0.000 2.527 284 G HA2 0.484 4.444 3.960 0.000 0.000 0.248 284 G HA3 0.484 4.444 3.960 0.000 0.000 0.248 284 G C -0.331 174.637 174.900 0.114 0.000 1.231 284 G CA -0.359 44.810 45.100 0.115 0.000 0.838 284 G HN 0.428 nan 8.290 nan 0.000 0.570 285 I N 1.149 121.775 120.570 0.093 0.000 2.439 285 I HA 0.367 4.537 4.170 0.000 0.000 0.285 285 I C 0.509 176.665 176.117 0.065 0.000 1.021 285 I CA -1.273 60.081 61.300 0.090 0.000 1.091 285 I CB 0.868 38.923 38.000 0.092 0.000 1.242 285 I HN 0.563 nan 8.210 nan 0.000 0.439 286 A N 8.103 130.952 122.820 0.049 0.000 2.401 286 A HA 0.793 5.113 4.320 0.000 0.000 0.259 286 A C -0.077 177.527 177.584 0.033 0.000 1.103 286 A CA -0.069 51.989 52.037 0.034 0.000 0.789 286 A CB 0.566 19.575 19.000 0.014 0.000 1.035 286 A HN 0.763 nan 8.150 nan 0.000 0.491 287 M N 1.451 121.069 119.600 0.030 0.000 2.593 287 M HA 0.396 4.876 4.480 0.000 0.000 0.290 287 M C -1.553 174.743 176.300 -0.005 0.000 1.244 287 M CA -0.676 54.635 55.300 0.019 0.000 0.857 287 M CB 2.587 35.204 32.600 0.029 0.000 1.738 287 M HN 0.579 nan 8.290 nan 0.000 0.461 288 D N 1.250 121.636 120.400 -0.024 0.000 2.505 288 D HA 0.479 5.119 4.640 0.000 0.000 0.249 288 D C -0.433 175.818 176.300 -0.081 0.000 1.082 288 D CA -0.085 53.876 54.000 -0.067 0.000 0.839 288 D CB 2.169 42.933 40.800 -0.060 0.000 1.317 288 D HN 0.700 nan 8.370 nan 0.000 0.497 289 T N -1.539 112.921 114.554 -0.156 0.000 2.893 289 T HA 0.290 4.640 4.350 0.000 0.000 0.281 289 T C 0.590 175.190 174.700 -0.168 0.000 1.027 289 T CA -0.584 61.426 62.100 -0.150 0.000 0.953 289 T CB 1.125 69.902 68.868 -0.152 0.000 1.434 289 T HN 0.169 nan 8.240 nan 0.000 0.597 290 E N 0.353 120.477 120.200 -0.127 0.000 2.349 290 E HA 0.191 4.541 4.350 0.000 0.000 0.201 290 E C -0.125 176.430 176.600 -0.075 0.000 1.087 290 E CA -0.069 56.291 56.400 -0.067 0.000 1.128 290 E CB 0.189 29.875 29.700 -0.024 0.000 1.188 290 E HN 0.682 nan 8.360 nan 0.000 0.445 291 Q N -0.451 119.189 119.800 -0.266 0.000 1.921 291 Q HA 0.340 4.680 4.340 0.000 0.000 0.192 291 Q C 0.512 176.008 176.000 -0.839 0.000 0.755 291 Q CA 0.313 55.835 55.803 -0.468 0.000 0.904 291 Q CB 1.934 30.460 28.738 -0.353 0.000 1.222 291 Q HN 0.290 nan 8.270 nan 0.000 0.417 292 G N 0.757 109.150 108.800 -0.678 0.000 2.318 292 G HA2 -0.046 3.914 3.960 0.000 0.000 0.367 292 G HA3 -0.046 3.914 3.960 0.000 0.000 0.367 292 G C -1.801 172.868 174.900 -0.385 0.000 1.260 292 G CA -0.768 44.082 45.100 -0.417 0.000 1.055 292 G HN 0.197 nan 8.290 nan 0.000 0.484 293 L N 0.772 121.910 121.223 -0.142 0.000 2.477 293 L HA 0.736 5.076 4.340 0.000 0.000 0.272 293 L C 0.187 177.111 176.870 0.091 0.000 1.157 293 L CA 0.165 54.992 54.840 -0.022 0.000 0.889 293 L CB 0.169 42.243 42.059 0.024 0.000 1.158 293 L HN 0.726 nan 8.230 nan 0.000 0.473 294 I N 4.764 125.389 120.570 0.091 0.000 2.686 294 I HA 0.481 4.651 4.170 0.000 0.000 0.295 294 I C -1.260 174.917 176.117 0.100 0.000 1.114 294 I CA -0.678 60.724 61.300 0.170 0.000 1.038 294 I CB 2.126 40.284 38.000 0.263 0.000 1.238 294 I HN 0.297 nan 8.210 nan 0.000 0.420 295 V N 7.994 127.963 119.914 0.093 0.000 2.383 295 V HA 0.361 4.481 4.120 0.000 0.000 0.264 295 V C -2.318 173.816 176.094 0.066 0.000 1.001 295 V CA -1.153 61.188 62.300 0.068 0.000 0.828 295 V CB 0.716 32.572 31.823 0.054 0.000 1.069 295 V HN 0.562 nan 8.190 nan 0.000 0.451 296 P HA 0.322 nan 4.420 nan 0.000 0.274 296 P C -0.946 176.393 177.300 0.064 0.000 1.231 296 P CA -0.139 62.996 63.100 0.059 0.000 0.790 296 P CB 1.255 32.987 31.700 0.053 0.000 0.951 297 N N -0.433 118.305 118.700 0.064 0.000 2.292 297 N HA 0.415 5.155 4.740 0.000 0.000 0.303 297 N C -1.099 174.454 175.510 0.070 0.000 1.140 297 N CA -1.104 51.994 53.050 0.080 0.000 0.788 297 N CB 1.029 39.570 38.487 0.090 0.000 1.361 297 N HN -0.030 nan 8.380 nan 0.000 0.489 298 V N 1.505 121.469 119.914 0.083 0.000 2.408 298 V HA 0.174 4.294 4.120 0.000 0.000 0.267 298 V C 0.286 176.425 176.094 0.074 0.000 1.047 298 V CA -0.615 61.724 62.300 0.066 0.000 0.937 298 V CB 0.155 32.019 31.823 0.069 0.000 0.999 298 V HN 0.572 nan 8.190 nan 0.000 0.472 299 K N 4.149 124.580 120.400 0.053 0.000 2.401 299 K HA 0.131 4.451 4.320 0.000 0.000 0.278 299 K C 0.638 177.266 176.600 0.048 0.000 1.018 299 K CA 0.022 56.340 56.287 0.052 0.000 0.981 299 K CB 0.074 32.594 32.500 0.033 0.000 0.933 299 K HN 0.701 nan 8.250 nan 0.000 0.477 300 N N 1.057 119.789 118.700 0.054 0.000 2.714 300 N HA -0.163 4.577 4.740 0.000 0.000 0.253 300 N C 0.729 176.252 175.510 0.021 0.000 1.024 300 N CA 0.478 53.541 53.050 0.023 0.000 0.726 300 N CB -1.350 37.138 38.487 0.002 0.000 0.908 300 N HN 0.316 nan 8.380 nan 0.000 0.542 301 V N 0.395 120.351 119.914 0.070 0.000 2.594 301 V HA -0.283 3.837 4.120 0.000 0.000 0.253 301 V C 2.534 178.658 176.094 0.050 0.000 1.069 301 V CA 2.238 64.589 62.300 0.085 0.000 1.082 301 V CB -0.194 31.727 31.823 0.164 0.000 0.680 301 V HN 0.609 nan 8.190 nan 0.000 0.469 302 Q N 1.568 121.352 119.800 -0.027 0.000 2.291 302 Q HA -0.144 4.196 4.340 0.000 0.000 0.205 302 Q C 1.736 177.707 176.000 -0.048 0.000 0.970 302 Q CA 2.101 57.855 55.803 -0.082 0.000 0.876 302 Q CB -0.548 28.001 28.738 -0.316 0.000 0.935 302 Q HN 0.814 nan 8.270 nan 0.000 0.455 303 I N -2.565 117.982 120.570 -0.037 0.000 3.914 303 I HA 0.394 4.565 4.170 0.000 0.000 0.333 303 I C 0.047 176.161 176.117 -0.005 0.000 1.449 303 I CA -0.693 60.594 61.300 -0.021 0.000 1.135 303 I CB 0.431 38.416 38.000 -0.024 0.000 1.073 303 I HN -0.166 nan 8.210 nan 0.000 0.401 304 R N 1.348 121.848 120.500 0.001 0.000 2.803 304 R HA 0.581 4.921 4.340 0.000 0.000 0.276 304 R C -0.134 176.170 176.300 0.007 0.000 0.978 304 R CA -0.497 55.605 56.100 0.003 0.000 0.939 304 R CB 2.152 32.450 30.300 -0.004 0.000 1.179 304 R HN 0.402 nan 8.270 nan 0.000 0.472 305 S N 0.429 116.139 115.700 0.016 0.000 2.669 305 S HA 0.196 4.666 4.470 0.000 0.000 0.270 305 S C 1.445 176.040 174.600 -0.009 0.000 1.225 305 S CA -0.668 57.548 58.200 0.027 0.000 0.991 305 S CB 0.744 63.991 63.200 0.079 0.000 0.987 305 S HN 0.543 nan 8.310 nan 0.000 0.552 306 I N 0.214 120.764 120.570 -0.034 0.000 2.315 306 I HA -0.116 4.054 4.170 0.000 0.000 0.251 306 I C 1.955 177.996 176.117 -0.127 0.000 1.125 306 I CA 1.420 62.628 61.300 -0.153 0.000 1.392 306 I CB -0.473 37.354 38.000 -0.290 0.000 1.065 306 I HN 0.780 nan 8.210 nan 0.000 0.424 307 F N 1.212 121.077 119.950 -0.141 0.000 2.149 307 F HA -0.119 4.408 4.527 0.000 0.000 0.294 307 F C 2.399 178.150 175.800 -0.082 0.000 1.095 307 F CA 1.469 59.402 58.000 -0.112 0.000 1.276 307 F CB -0.388 38.566 39.000 -0.076 0.000 1.023 307 F HN -0.003 nan 8.300 nan 0.000 0.480 308 E N 0.569 120.656 120.200 -0.188 0.000 2.097 308 E HA -0.247 4.103 4.350 0.000 0.000 0.196 308 E C 2.248 178.698 176.600 -0.250 0.000 1.000 308 E CA 2.121 58.377 56.400 -0.240 0.000 0.804 308 E CB -0.284 29.380 29.700 -0.059 0.000 0.740 308 E HN 0.516 nan 8.360 nan 0.000 0.454 309 I N 0.484 120.946 120.570 -0.180 0.000 2.202 309 I HA -0.248 3.922 4.170 0.000 0.000 0.242 309 I C 2.542 178.552 176.117 -0.178 0.000 1.091 309 I CA 0.811 62.030 61.300 -0.134 0.000 1.368 309 I CB -0.436 37.514 38.000 -0.084 0.000 1.058 309 I HN 0.108 nan 8.210 nan 0.000 0.410 310 A N 0.827 123.498 122.820 -0.248 0.000 1.903 310 A HA -0.272 4.048 4.320 0.000 0.000 0.219 310 A C 2.405 179.831 177.584 -0.263 0.000 1.191 310 A CA 2.843 54.733 52.037 -0.245 0.000 0.638 310 A CB -1.324 17.527 19.000 -0.248 0.000 0.823 310 A HN 0.411 nan 8.150 nan 0.000 0.451 311 T N -0.642 113.658 114.554 -0.424 0.000 2.720 311 T HA -0.153 4.197 4.350 0.000 0.000 0.268 311 T C 1.943 176.522 174.700 -0.202 0.000 1.037 311 T CA 1.734 63.618 62.100 -0.360 0.000 1.144 311 T CB -0.263 68.311 68.868 -0.490 0.000 0.864 311 T HN 0.520 nan 8.240 nan 0.000 0.444 312 E N 0.983 121.079 120.200 -0.172 0.000 2.106 312 E HA -0.003 4.347 4.350 0.000 0.000 0.192 312 E C 2.087 178.650 176.600 -0.062 0.000 0.984 312 E CA 0.897 57.240 56.400 -0.094 0.000 0.806 312 E CB -0.534 29.126 29.700 -0.068 0.000 0.750 312 E HN 0.477 nan 8.360 nan 0.000 0.458 313 L N 0.538 121.722 121.223 -0.065 0.000 2.056 313 L HA -0.174 4.166 4.340 0.000 0.000 0.207 313 L C 2.013 178.865 176.870 -0.031 0.000 1.078 313 L CA 1.158 55.980 54.840 -0.031 0.000 0.749 313 L CB -0.502 41.544 42.059 -0.021 0.000 0.901 313 L HN 0.097 nan 8.230 nan 0.000 0.433 314 N N -0.045 118.620 118.700 -0.058 0.000 2.120 314 N HA -0.175 4.565 4.740 0.000 0.000 0.188 314 N C 1.877 177.367 175.510 -0.034 0.000 1.024 314 N CA 1.061 54.084 53.050 -0.045 0.000 0.852 314 N CB -0.287 38.162 38.487 -0.064 0.000 1.003 314 N HN 0.235 nan 8.380 nan 0.000 0.424 315 R N 0.691 121.164 120.500 -0.045 0.000 2.073 315 R HA 0.042 4.382 4.340 0.000 0.000 0.234 315 R C 2.059 178.351 176.300 -0.014 0.000 1.134 315 R CA 0.813 56.893 56.100 -0.033 0.000 0.952 315 R CB -0.257 30.017 30.300 -0.042 0.000 0.850 315 R HN 0.192 nan 8.270 nan 0.000 0.433 316 L N 0.654 121.872 121.223 -0.009 0.000 2.131 316 L HA -0.207 4.133 4.340 0.000 0.000 0.210 316 L C 2.879 179.759 176.870 0.015 0.000 1.092 316 L CA 1.189 56.034 54.840 0.009 0.000 0.759 316 L CB -0.543 41.526 42.059 0.017 0.000 0.903 316 L HN 0.393 nan 8.230 nan 0.000 0.435 317 Q N 0.913 120.720 119.800 0.011 0.000 1.990 317 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 317 Q C 2.168 178.176 176.000 0.015 0.000 0.980 317 Q CA 1.679 57.492 55.803 0.017 0.000 0.832 317 Q CB 0.079 28.826 28.738 0.015 0.000 0.897 317 Q HN 0.263 nan 8.270 nan 0.000 0.427 318 K N 0.214 120.618 120.400 0.007 0.000 2.015 318 K HA -0.202 4.118 4.320 0.000 0.000 0.216 318 K C 2.197 178.804 176.600 0.012 0.000 1.052 318 K CA 1.577 57.868 56.287 0.006 0.000 0.937 318 K CB -0.508 31.991 32.500 -0.002 0.000 0.719 318 K HN 0.113 nan 8.250 nan 0.000 0.446 319 L N -0.046 121.184 121.223 0.012 0.000 1.989 319 L HA -0.110 4.230 4.340 0.000 0.000 0.211 319 L C 2.226 179.113 176.870 0.029 0.000 1.071 319 L CA 2.408 57.258 54.840 0.017 0.000 0.749 319 L CB -1.255 40.813 42.059 0.014 0.000 0.890 319 L HN 0.408 nan 8.230 nan 0.000 0.431 320 G N -2.231 106.589 108.800 0.033 0.000 2.421 320 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 320 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 320 G C 1.496 176.419 174.900 0.037 0.000 1.143 320 G CA 0.844 45.971 45.100 0.045 0.000 0.784 320 G HN 0.522 nan 8.290 nan 0.000 0.541 321 S N -0.165 115.551 115.700 0.027 0.000 2.720 321 S HA 0.528 4.998 4.470 0.000 0.000 0.222 321 S C 1.413 176.026 174.600 0.022 0.000 0.958 321 S CA 0.758 58.971 58.200 0.021 0.000 0.943 321 S CB 0.193 63.404 63.200 0.017 0.000 0.779 321 S HN 0.563 nan 8.310 nan 0.000 0.526 322 A N -0.099 122.738 122.820 0.027 0.000 2.635 322 A HA 0.691 5.011 4.320 0.000 0.000 0.279 322 A C 1.286 178.893 177.584 0.038 0.000 1.122 322 A CA 0.040 52.093 52.037 0.027 0.000 0.965 322 A CB -0.503 18.510 19.000 0.021 0.000 1.221 322 A HN 1.393 nan 8.150 nan 0.000 0.566 323 G N 0.223 109.056 108.800 0.055 0.000 2.356 323 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 323 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 323 G C 0.359 175.299 174.900 0.068 0.000 1.022 323 G CA 0.749 45.902 45.100 0.088 0.000 0.961 323 G HN 0.467 nan 8.290 nan 0.000 0.510 324 Q N -1.201 118.629 119.800 0.050 0.000 2.127 324 Q HA 0.248 4.588 4.340 0.000 0.000 0.222 324 Q C 1.381 177.396 176.000 0.024 0.000 0.794 324 Q CA -0.159 55.662 55.803 0.030 0.000 1.010 324 Q CB 0.610 29.360 28.738 0.020 0.000 1.170 324 Q HN 0.650 nan 8.270 nan 0.000 0.479 325 L N 2.532 123.777 121.223 0.036 0.000 2.559 325 L HA 0.001 4.341 4.340 0.000 0.000 0.282 325 L C 0.844 177.722 176.870 0.013 0.000 1.232 325 L CA 0.274 55.132 54.840 0.030 0.000 0.885 325 L CB 0.088 42.175 42.059 0.047 0.000 1.131 325 L HN 0.061 nan 8.230 nan 0.000 0.498 326 S N 0.571 116.276 115.700 0.007 0.000 2.693 326 S HA 0.192 4.662 4.470 0.000 0.000 0.276 326 S C 1.030 175.626 174.600 -0.006 0.000 1.192 326 S CA -0.679 57.519 58.200 -0.004 0.000 0.994 326 S CB 1.434 64.633 63.200 -0.002 0.000 1.012 326 S HN 0.621 nan 8.310 nan 0.000 0.550 327 T N 1.164 115.709 114.554 -0.015 0.000 2.778 327 T HA -0.132 4.218 4.350 0.000 0.000 0.269 327 T C 1.334 176.032 174.700 -0.004 0.000 1.050 327 T CA 1.947 64.038 62.100 -0.016 0.000 1.137 327 T CB -0.799 68.056 68.868 -0.021 0.000 0.860 327 T HN 0.694 nan 8.240 nan 0.000 0.468 328 N N 0.215 118.915 118.700 0.001 0.000 2.461 328 N HA 0.011 4.751 4.740 0.000 0.000 0.188 328 N C 0.918 176.436 175.510 0.014 0.000 1.134 328 N CA 0.260 53.315 53.050 0.007 0.000 0.878 328 N CB 0.319 38.809 38.487 0.005 0.000 0.972 328 N HN 0.265 nan 8.380 nan 0.000 0.456 329 D N -0.688 119.722 120.400 0.016 0.000 2.388 329 D HA 0.041 4.681 4.640 0.000 0.000 0.208 329 D C 1.334 177.653 176.300 0.032 0.000 1.035 329 D CA 0.184 54.199 54.000 0.024 0.000 0.875 329 D CB 0.451 41.265 40.800 0.024 0.000 0.984 329 D HN 0.121 nan 8.370 nan 0.000 0.508 330 L N 1.148 122.386 121.223 0.025 0.000 2.071 330 L HA 0.194 4.534 4.340 0.000 0.000 0.201 330 L C 1.326 178.212 176.870 0.027 0.000 1.076 330 L CA 0.403 55.259 54.840 0.028 0.000 0.755 330 L CB -0.611 41.457 42.059 0.015 0.000 0.915 330 L HN 0.030 nan 8.230 nan 0.000 0.445 331 I N 0.082 120.663 120.570 0.019 0.000 3.185 331 I HA -0.048 4.122 4.170 0.000 0.000 0.300 331 I C 1.419 177.554 176.117 0.031 0.000 1.245 331 I CA 1.341 62.653 61.300 0.020 0.000 1.413 331 I CB 0.337 38.346 38.000 0.014 0.000 1.324 331 I HN 0.624 nan 8.210 nan 0.000 0.588 332 G N 4.326 113.145 108.800 0.032 0.000 2.168 332 G HA2 -0.223 3.738 3.960 0.000 0.000 0.257 332 G HA3 -0.223 3.738 3.960 0.000 0.000 0.257 332 G C 0.502 175.435 174.900 0.056 0.000 0.997 332 G CA 0.215 45.339 45.100 0.040 0.000 0.708 332 G HN 1.196 nan 8.290 nan 0.000 0.520 333 G N -0.834 108.002 108.800 0.059 0.000 2.491 333 G HA2 0.526 4.486 3.960 0.000 0.000 0.242 333 G HA3 0.526 4.486 3.960 0.000 0.000 0.242 333 G C 1.045 175.998 174.900 0.088 0.000 1.266 333 G CA 1.003 46.151 45.100 0.080 0.000 0.844 333 G HN 1.219 nan 8.290 nan 0.000 0.571 334 T N -1.685 112.947 114.554 0.129 0.000 2.975 334 T HA 0.400 4.750 4.350 0.000 0.000 0.257 334 T C -0.028 174.797 174.700 0.209 0.000 1.003 334 T CA -0.081 62.103 62.100 0.140 0.000 0.932 334 T CB 0.142 69.096 68.868 0.143 0.000 1.087 334 T HN 0.683 nan 8.240 nan 0.000 0.512 335 F N 0.910 120.869 119.950 0.015 0.000 2.686 335 F HA 0.469 4.997 4.527 0.000 0.000 0.315 335 F C -1.947 173.883 175.800 0.049 0.000 1.088 335 F CA -0.447 57.555 58.000 0.004 0.000 1.034 335 F CB 1.211 40.197 39.000 -0.022 0.000 1.280 335 F HN -0.064 nan 8.300 nan 0.000 0.463 336 T N 6.202 120.459 114.554 -0.495 0.000 2.863 336 T HA 0.725 5.075 4.350 0.000 0.000 0.285 336 T C -0.829 173.707 174.700 -0.272 0.000 1.009 336 T CA -0.599 61.367 62.100 -0.223 0.000 0.989 336 T CB 1.752 70.532 68.868 -0.146 0.000 1.004 336 T HN 0.512 nan 8.240 nan 0.000 0.455 337 L N 1.279 122.494 121.223 -0.014 0.000 2.286 337 L HA 0.849 5.189 4.340 0.000 0.000 0.265 337 L C -0.103 176.772 176.870 0.009 0.000 1.012 337 L CA -0.959 53.891 54.840 0.017 0.000 0.818 337 L CB 2.123 44.298 42.059 0.194 0.000 1.337 337 L HN 0.655 nan 8.230 nan 0.000 0.438 338 S N 0.807 116.502 115.700 -0.008 0.000 2.461 338 S HA 0.182 4.652 4.470 0.000 0.000 0.245 338 S C -0.984 173.619 174.600 0.005 0.000 1.039 338 S CA -0.716 57.483 58.200 -0.001 0.000 1.077 338 S CB 0.447 63.625 63.200 -0.038 0.000 1.171 338 S HN 0.603 nan 8.310 nan 0.000 0.433 339 N N 4.634 123.372 118.700 0.063 0.000 2.971 339 N HA 0.159 4.899 4.740 0.000 0.000 0.294 339 N C 1.532 177.066 175.510 0.040 0.000 1.210 339 N CA -0.238 52.863 53.050 0.084 0.000 1.157 339 N CB -0.412 38.171 38.487 0.160 0.000 1.450 339 N HN 0.812 nan 8.380 nan 0.000 0.527 340 I N -1.256 119.312 120.570 -0.004 0.000 2.264 340 I HA -0.023 4.147 4.170 0.000 0.000 0.248 340 I C 1.842 177.955 176.117 -0.007 0.000 1.111 340 I CA 1.331 62.621 61.300 -0.015 0.000 1.382 340 I CB -0.439 37.536 38.000 -0.042 0.000 1.060 340 I HN 0.264 nan 8.210 nan 0.000 0.418 341 G N 1.058 109.854 108.800 -0.006 0.000 2.625 341 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 341 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 341 G C 1.689 176.606 174.900 0.029 0.000 1.132 341 G CA 0.749 45.847 45.100 -0.003 0.000 0.782 341 G HN 0.634 nan 8.290 nan 0.000 0.538 342 S N -0.111 115.619 115.700 0.051 0.000 2.474 342 S HA 0.058 4.528 4.470 0.000 0.000 0.235 342 S C 1.990 176.611 174.600 0.035 0.000 0.997 342 S CA 0.756 58.992 58.200 0.059 0.000 0.949 342 S CB -0.156 63.086 63.200 0.070 0.000 0.766 342 S HN 0.394 nan 8.310 nan 0.000 0.517 343 I N 0.130 120.711 120.570 0.018 0.000 3.565 343 I HA 0.429 4.599 4.170 0.000 0.000 0.287 343 I C 1.381 177.497 176.117 -0.002 0.000 1.193 343 I CA 0.450 61.755 61.300 0.007 0.000 1.402 343 I CB 0.323 38.324 38.000 0.002 0.000 1.284 343 I HN 0.549 nan 8.210 nan 0.000 0.454 344 G N 0.027 108.821 108.800 -0.011 0.000 2.327 344 G HA2 0.442 4.403 3.960 0.000 0.000 0.291 344 G HA3 0.442 4.403 3.960 0.000 0.000 0.291 344 G C -0.725 174.152 174.900 -0.039 0.000 1.290 344 G CA -0.020 45.066 45.100 -0.023 0.000 0.857 344 G HN 0.600 nan 8.290 nan 0.000 0.520 345 G N -2.658 106.112 108.800 -0.050 0.000 2.570 345 G HA2 0.519 4.479 3.960 0.000 0.000 0.686 345 G HA3 0.519 4.479 3.960 0.000 0.000 0.686 345 G C 0.426 175.261 174.900 -0.108 0.000 1.257 345 G CA 0.748 45.810 45.100 -0.064 0.000 0.846 345 G HN 2.195 nan 8.290 nan 0.000 0.627 346 T N -2.256 112.220 114.554 -0.130 0.000 3.571 346 T HA 0.504 4.854 4.350 0.000 0.000 0.217 346 T C 0.882 175.377 174.700 -0.342 0.000 0.925 346 T CA 0.821 62.756 62.100 -0.274 0.000 1.376 346 T CB 0.216 68.924 68.868 -0.266 0.000 1.375 346 T HN 0.736 nan 8.240 nan 0.000 0.404 347 Y N 1.623 121.868 120.300 -0.091 0.000 2.519 347 Y HA 0.790 5.340 4.550 0.000 0.000 0.324 347 Y C 0.491 176.328 175.900 -0.106 0.000 1.214 347 Y CA -0.634 57.398 58.100 -0.112 0.000 1.260 347 Y CB 1.440 39.835 38.460 -0.109 0.000 1.311 347 Y HN 0.795 nan 8.280 nan 0.000 0.505 348 A N 1.030 123.887 122.820 0.060 0.000 2.588 348 A HA 0.643 4.963 4.320 0.000 0.000 0.290 348 A C -1.667 175.900 177.584 -0.028 0.000 1.136 348 A CA -0.964 51.068 52.037 -0.008 0.000 0.681 348 A CB 2.006 20.979 19.000 -0.046 0.000 1.282 348 A HN 0.486 nan 8.150 nan 0.000 0.421 349 K N 2.013 122.390 120.400 -0.039 0.000 2.530 349 K HA 0.390 4.710 4.320 0.000 0.000 0.230 349 K C -2.623 173.953 176.600 -0.040 0.000 1.002 349 K CA -1.529 54.733 56.287 -0.042 0.000 1.014 349 K CB 0.956 33.423 32.500 -0.055 0.000 1.286 349 K HN 0.637 nan 8.250 nan 0.000 0.480 350 P HA 0.139 nan 4.420 nan 0.000 0.274 350 P C -0.296 177.024 177.300 0.033 0.000 1.237 350 P CA -0.546 62.542 63.100 -0.018 0.000 0.793 350 P CB 1.067 32.743 31.700 -0.040 0.000 0.977 351 V N 2.581 122.514 119.914 0.032 0.000 2.539 351 V HA 0.238 4.359 4.120 0.000 0.000 0.292 351 V C 0.924 177.121 176.094 0.172 0.000 1.045 351 V CA -0.743 61.624 62.300 0.113 0.000 0.945 351 V CB 0.982 32.823 31.823 0.030 0.000 0.993 351 V HN 0.389 nan 8.190 nan 0.000 0.464 352 I N 4.544 125.314 120.570 0.334 0.000 2.496 352 I HA 0.124 4.294 4.170 0.000 0.000 0.285 352 I C -0.462 175.687 176.117 0.053 0.000 1.080 352 I CA -0.337 61.003 61.300 0.066 0.000 1.404 352 I CB 0.868 38.778 38.000 -0.151 0.000 1.403 352 I HN 0.296 nan 8.210 nan 0.000 0.539 353 L N 9.696 130.919 121.223 0.001 0.000 2.302 353 L HA 0.352 4.692 4.340 0.000 0.000 0.285 353 L C -1.976 174.894 176.870 -0.001 0.000 1.090 353 L CA -2.326 52.519 54.840 0.009 0.000 0.866 353 L CB -0.268 41.792 42.059 0.002 0.000 1.244 353 L HN 0.293 nan 8.230 nan 0.000 0.435 354 P HA 0.160 nan 4.420 nan 0.000 0.269 354 P C -2.089 175.214 177.300 0.004 0.000 1.209 354 P CA -0.953 62.147 63.100 -0.000 0.000 0.776 354 P CB 0.110 31.815 31.700 0.009 0.000 0.876 355 P HA 0.137 nan 4.420 nan 0.000 0.261 355 P C 0.193 177.479 177.300 -0.023 0.000 1.268 355 P CA 0.141 63.235 63.100 -0.011 0.000 0.833 355 P CB 0.362 32.058 31.700 -0.007 0.000 1.231 356 E N 0.113 120.301 120.200 -0.019 0.000 2.492 356 E HA 0.019 4.369 4.350 0.000 0.000 0.266 356 E C 0.969 177.531 176.600 -0.063 0.000 1.187 356 E CA 0.593 56.976 56.400 -0.029 0.000 1.036 356 E CB 0.614 30.296 29.700 -0.030 0.000 0.994 356 E HN 0.012 nan 8.360 nan 0.000 0.468 357 V N -3.078 116.790 119.914 -0.075 0.000 3.411 357 V HA 0.584 4.704 4.120 0.000 0.000 0.287 357 V C 0.028 176.047 176.094 -0.124 0.000 1.543 357 V CA 0.293 62.529 62.300 -0.106 0.000 1.028 357 V CB 0.429 32.188 31.823 -0.106 0.000 0.840 357 V HN 0.550 nan 8.190 nan 0.000 0.435 358 A N 0.408 123.149 122.820 -0.132 0.000 2.539 358 A HA 0.942 5.262 4.320 0.000 0.000 0.296 358 A C -1.312 176.051 177.584 -0.369 0.000 1.073 358 A CA -0.572 51.354 52.037 -0.184 0.000 0.700 358 A CB 2.481 21.413 19.000 -0.113 0.000 1.296 358 A HN 0.835 nan 8.150 nan 0.000 0.405 359 I N 0.188 120.600 120.570 -0.263 0.000 2.841 359 I HA 0.713 4.883 4.170 0.000 0.000 0.298 359 I C -0.308 175.741 176.117 -0.114 0.000 1.304 359 I CA -0.375 60.736 61.300 -0.316 0.000 1.019 359 I CB 2.238 40.130 38.000 -0.180 0.000 1.282 359 I HN 0.948 nan 8.210 nan 0.000 0.432 360 G N 4.606 113.278 108.800 -0.213 0.000 2.482 360 G HA2 0.816 4.776 3.960 0.000 0.000 0.317 360 G HA3 0.816 4.776 3.960 0.000 0.000 0.317 360 G C -1.705 172.941 174.900 -0.424 0.000 1.241 360 G CA -0.560 44.250 45.100 -0.483 0.000 0.967 360 G HN 0.852 nan 8.290 nan 0.000 0.482 361 A N 1.483 124.022 122.820 -0.468 0.000 2.343 361 A HA 0.779 5.099 4.320 0.000 0.000 0.308 361 A C -0.676 176.701 177.584 -0.344 0.000 1.092 361 A CA -0.502 51.360 52.037 -0.293 0.000 0.751 361 A CB 1.016 19.901 19.000 -0.191 0.000 1.203 361 A HN 0.643 nan 8.150 nan 0.000 0.452 362 L N 2.547 123.624 121.223 -0.244 0.000 2.317 362 L HA 0.697 5.037 4.340 0.000 0.000 0.281 362 L C 0.967 177.752 176.870 -0.142 0.000 1.024 362 L CA -0.439 54.265 54.840 -0.227 0.000 0.810 362 L CB 1.975 43.930 42.059 -0.174 0.000 1.240 362 L HN 0.819 nan 8.230 nan 0.000 0.427 363 G N 0.704 109.400 108.800 -0.173 0.000 2.642 363 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 363 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 363 G C -0.543 174.295 174.900 -0.103 0.000 1.345 363 G CA -0.499 44.512 45.100 -0.149 0.000 1.043 363 G HN 0.469 nan 8.290 nan 0.000 0.528 364 T N 0.630 115.127 114.554 -0.096 0.000 2.916 364 T HA 0.243 4.593 4.350 0.000 0.000 0.303 364 T C 0.448 175.089 174.700 -0.099 0.000 1.025 364 T CA 0.129 62.187 62.100 -0.070 0.000 1.142 364 T CB 0.709 69.540 68.868 -0.060 0.000 0.947 364 T HN 0.294 nan 8.240 nan 0.000 0.544 365 I N 3.069 123.582 120.570 -0.096 0.000 2.421 365 I HA 0.204 4.374 4.170 0.000 0.000 0.291 365 I C 0.818 176.884 176.117 -0.084 0.000 1.089 365 I CA 0.059 61.287 61.300 -0.121 0.000 1.354 365 I CB -0.040 37.855 38.000 -0.176 0.000 1.413 365 I HN 0.338 nan 8.210 nan 0.000 0.513 366 K N 4.776 125.124 120.400 -0.087 0.000 2.156 366 K HA 0.724 5.044 4.320 0.000 0.000 0.254 366 K C -0.374 176.187 176.600 -0.065 0.000 0.950 366 K CA -0.907 55.340 56.287 -0.068 0.000 0.849 366 K CB 2.077 34.535 32.500 -0.070 0.000 1.100 366 K HN 0.673 nan 8.250 nan 0.000 0.434 367 A N 4.173 126.963 122.820 -0.051 0.000 2.347 367 A HA 0.440 4.760 4.320 0.000 0.000 0.287 367 A C -0.552 176.999 177.584 -0.056 0.000 1.199 367 A CA -0.291 51.716 52.037 -0.050 0.000 0.851 367 A CB -0.238 18.739 19.000 -0.038 0.000 1.118 367 A HN 0.599 nan 8.150 nan 0.000 0.525 368 L N 3.249 124.433 121.223 -0.066 0.000 2.371 368 L HA 0.468 4.808 4.340 0.000 0.000 0.262 368 L C -2.567 174.246 176.870 -0.095 0.000 1.006 368 L CA -2.462 52.333 54.840 -0.076 0.000 0.818 368 L CB 2.723 44.736 42.059 -0.077 0.000 1.354 368 L HN 0.354 nan 8.230 nan 0.000 0.415 369 P HA 0.206 nan 4.420 nan 0.000 0.269 369 P C -1.196 175.947 177.300 -0.260 0.000 1.252 369 P CA -0.091 62.901 63.100 -0.181 0.000 0.780 369 P CB 0.355 31.940 31.700 -0.192 0.000 0.829 370 R N 2.854 123.203 120.500 -0.252 0.000 2.744 370 R HA 0.474 4.814 4.340 0.000 0.000 0.279 370 R C -0.186 175.951 176.300 -0.272 0.000 0.977 370 R CA -0.930 55.002 56.100 -0.280 0.000 0.906 370 R CB 1.033 31.267 30.300 -0.110 0.000 1.197 370 R HN 0.246 nan 8.270 nan 0.000 0.463 371 F N 1.958 121.907 119.950 -0.002 0.000 2.459 371 F HA 0.077 4.604 4.527 0.000 0.000 0.346 371 F C 1.691 177.490 175.800 -0.002 0.000 1.128 371 F CA -0.103 57.897 58.000 -0.001 0.000 1.268 371 F CB 0.303 39.303 39.000 0.002 0.000 1.161 371 F HN 0.468 nan 8.300 nan 0.000 0.583 372 N N 1.527 120.348 118.700 0.201 0.000 2.476 372 N HA 0.096 4.836 4.740 0.000 0.000 0.287 372 N C 0.507 176.075 175.510 0.097 0.000 1.262 372 N CA -0.399 52.717 53.050 0.110 0.000 0.980 372 N CB 0.437 38.965 38.487 0.067 0.000 1.163 372 N HN 0.681 nan 8.380 nan 0.000 0.592 373 E N 0.209 120.444 120.200 0.057 0.000 2.070 373 E HA -0.197 4.153 4.350 0.000 0.000 0.197 373 E C 1.209 177.823 176.600 0.024 0.000 1.004 373 E CA 1.378 57.800 56.400 0.037 0.000 0.805 373 E CB -0.099 29.618 29.700 0.028 0.000 0.744 373 E HN 0.564 nan 8.360 nan 0.000 0.451 374 K N -0.448 119.968 120.400 0.027 0.000 2.574 374 K HA -0.046 4.274 4.320 0.000 0.000 0.193 374 K C 0.757 177.359 176.600 0.003 0.000 1.035 374 K CA 0.508 56.803 56.287 0.014 0.000 0.982 374 K CB 0.115 32.626 32.500 0.018 0.000 0.795 374 K HN 0.327 nan 8.250 nan 0.000 0.491 375 G N 1.576 110.384 108.800 0.013 0.000 2.137 375 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 375 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 375 G C -0.337 174.600 174.900 0.061 0.000 1.002 375 G CA 0.122 45.188 45.100 -0.058 0.000 0.702 375 G HN 0.395 nan 8.290 nan 0.000 0.515 376 E N -0.990 119.314 120.200 0.174 0.000 2.243 376 E HA 0.632 4.982 4.350 0.000 0.000 0.260 376 E C 0.929 177.696 176.600 0.279 0.000 0.985 376 E CA -0.405 56.128 56.400 0.222 0.000 0.858 376 E CB 1.966 31.731 29.700 0.108 0.000 1.210 376 E HN 0.616 nan 8.360 nan 0.000 0.411 377 V N -1.154 118.859 119.914 0.165 0.000 2.881 377 V HA 0.349 4.469 4.120 0.000 0.000 0.303 377 V C -0.129 175.954 176.094 -0.018 0.000 1.070 377 V CA -0.727 61.577 62.300 0.007 0.000 1.074 377 V CB 0.682 32.485 31.823 -0.033 0.000 1.012 377 V HN 0.629 nan 8.190 nan 0.000 0.482 378 C N 2.829 122.085 119.300 -0.074 0.000 2.802 378 C HA 0.479 4.939 4.460 0.000 0.000 0.307 378 C C 0.356 175.308 174.990 -0.062 0.000 1.222 378 C CA -0.933 58.055 59.018 -0.051 0.000 1.580 378 C CB 1.834 29.549 27.740 -0.042 0.000 2.119 378 C HN 1.055 nan 8.230 nan 0.000 0.479 379 K N 1.956 122.330 120.400 -0.043 0.000 2.121 379 K HA 0.426 4.746 4.320 0.000 0.000 0.235 379 K C 0.089 176.662 176.600 -0.044 0.000 1.200 379 K CA 0.020 56.281 56.287 -0.042 0.000 1.115 379 K CB -0.249 32.233 32.500 -0.029 0.000 1.474 379 K HN 0.798 nan 8.250 nan 0.000 0.295 380 A N 3.522 126.308 122.820 -0.058 0.000 2.328 380 A HA 0.181 4.501 4.320 0.000 0.000 0.284 380 A C -0.364 177.185 177.584 -0.058 0.000 1.160 380 A CA -0.553 51.450 52.037 -0.057 0.000 0.818 380 A CB 0.524 19.485 19.000 -0.067 0.000 1.087 380 A HN 0.606 nan 8.150 nan 0.000 0.504 381 Q N 2.632 122.398 119.800 -0.056 0.000 2.421 381 Q HA 0.310 4.650 4.340 0.000 0.000 0.242 381 Q C -0.709 175.243 176.000 -0.080 0.000 1.024 381 Q CA -0.089 55.675 55.803 -0.065 0.000 0.891 381 Q CB 1.005 29.708 28.738 -0.057 0.000 1.222 381 Q HN 0.564 nan 8.270 nan 0.000 0.483 382 I N 2.393 122.911 120.570 -0.087 0.000 2.460 382 I HA 0.456 4.626 4.170 0.000 0.000 0.298 382 I C 0.075 176.119 176.117 -0.121 0.000 0.989 382 I CA -0.612 60.632 61.300 -0.093 0.000 1.173 382 I CB 1.583 39.534 38.000 -0.082 0.000 1.338 382 I HN 0.481 nan 8.210 nan 0.000 0.456 383 M N 5.274 124.797 119.600 -0.129 0.000 2.393 383 M HA 0.403 4.883 4.480 0.000 0.000 0.299 383 M C -1.247 174.939 176.300 -0.191 0.000 1.103 383 M CA -0.587 54.615 55.300 -0.163 0.000 0.910 383 M CB 2.094 34.602 32.600 -0.155 0.000 1.659 383 M HN 0.517 nan 8.290 nan 0.000 0.445 384 N N 2.046 120.565 118.700 -0.302 0.000 2.524 384 N HA 0.536 5.276 4.740 0.000 0.000 0.283 384 N C -1.137 174.193 175.510 -0.300 0.000 1.142 384 N CA -0.651 52.155 53.050 -0.406 0.000 0.984 384 N CB 2.047 39.942 38.487 -0.986 0.000 1.155 384 N HN 0.359 nan 8.380 nan 0.000 0.467 385 V N 0.383 120.164 119.914 -0.222 0.000 2.588 385 V HA 0.663 4.783 4.120 0.000 0.000 0.304 385 V C -1.207 174.673 176.094 -0.356 0.000 1.042 385 V CA -0.403 61.682 62.300 -0.358 0.000 0.877 385 V CB 1.549 33.167 31.823 -0.343 0.000 0.996 385 V HN 0.794 nan 8.190 nan 0.000 0.425 386 S N 5.921 121.337 115.700 -0.473 0.000 2.561 386 S HA 0.648 5.118 4.470 0.000 0.000 0.303 386 S C -1.393 172.964 174.600 -0.404 0.000 1.110 386 S CA -0.489 57.542 58.200 -0.282 0.000 1.034 386 S CB 1.126 64.280 63.200 -0.077 0.000 1.010 386 S HN 0.747 nan 8.310 nan 0.000 0.482 387 W N 1.422 122.730 121.300 0.014 0.000 2.520 387 W HA 0.632 5.292 4.660 0.000 0.000 0.323 387 W C 0.131 176.642 176.519 -0.014 0.000 1.062 387 W CA -0.527 56.816 57.345 -0.004 0.000 1.215 387 W CB 1.402 30.906 29.460 0.072 0.000 1.340 387 W HN 0.450 nan 8.180 nan 0.000 0.516 388 S N 1.644 117.463 115.700 0.199 0.000 2.501 388 S HA 0.887 5.357 4.470 0.000 0.000 0.301 388 S C -0.607 174.042 174.600 0.081 0.000 1.096 388 S CA -0.754 57.533 58.200 0.144 0.000 1.063 388 S CB 1.563 64.877 63.200 0.190 0.000 1.042 388 S HN 0.538 nan 8.310 nan 0.000 0.494 389 A N 1.410 124.271 122.820 0.069 0.000 2.449 389 A HA 0.584 4.904 4.320 0.000 0.000 0.302 389 A C -1.081 176.470 177.584 -0.055 0.000 1.048 389 A CA -0.725 51.302 52.037 -0.017 0.000 0.708 389 A CB 1.024 20.018 19.000 -0.009 0.000 1.274 389 A HN 0.664 nan 8.150 nan 0.000 0.410 390 D N 1.099 121.427 120.400 -0.120 0.000 2.398 390 D HA -0.012 4.628 4.640 0.000 0.000 0.250 390 D C 0.757 177.043 176.300 -0.022 0.000 1.287 390 D CA 0.281 54.220 54.000 -0.102 0.000 0.992 390 D CB 0.012 40.743 40.800 -0.115 0.000 1.071 390 D HN 0.584 nan 8.370 nan 0.000 0.514 391 H N 4.007 123.061 119.070 -0.026 0.000 2.560 391 H HA -0.007 4.549 4.556 0.000 0.000 0.283 391 H C 1.397 176.688 175.328 -0.061 0.000 1.028 391 H CA 0.831 56.852 56.048 -0.044 0.000 1.221 391 H CB 0.413 30.166 29.762 -0.015 0.000 1.363 391 H HN 0.452 nan 8.280 nan 0.000 0.594 392 R N -0.224 120.338 120.500 0.103 0.000 2.096 392 R HA -0.111 4.230 4.340 0.000 0.000 0.235 392 R C 1.404 177.723 176.300 0.032 0.000 1.127 392 R CA 1.689 57.821 56.100 0.053 0.000 0.968 392 R CB 0.166 30.474 30.300 0.015 0.000 0.861 392 R HN 0.279 nan 8.270 nan 0.000 0.440 393 I N -2.981 117.584 120.570 -0.008 0.000 4.327 393 I HA 0.277 4.447 4.170 0.000 0.000 0.331 393 I C -0.162 175.909 176.117 -0.077 0.000 1.348 393 I CA -0.767 60.510 61.300 -0.038 0.000 1.152 393 I CB 0.118 38.080 38.000 -0.065 0.000 1.151 393 I HN -0.216 nan 8.210 nan 0.000 0.410 394 I N 3.751 124.243 120.570 -0.131 0.000 2.339 394 I HA 0.377 4.547 4.170 0.000 0.000 0.290 394 I C -0.281 175.587 176.117 -0.415 0.000 0.994 394 I CA -0.339 60.828 61.300 -0.223 0.000 1.191 394 I CB 1.051 38.908 38.000 -0.237 0.000 1.343 394 I HN 0.156 nan 8.210 nan 0.000 0.458 395 D N 3.768 123.977 120.400 -0.318 0.000 2.340 395 D HA 0.330 4.970 4.640 0.000 0.000 0.251 395 D C 1.283 177.300 176.300 -0.471 0.000 1.080 395 D CA -0.723 53.042 54.000 -0.392 0.000 0.971 395 D CB 1.004 41.727 40.800 -0.129 0.000 1.137 395 D HN 0.529 nan 8.370 nan 0.000 0.475 396 G N -0.499 107.993 108.800 -0.513 0.000 2.471 396 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 396 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 396 G C 1.364 176.125 174.900 -0.233 0.000 1.125 396 G CA 0.683 45.533 45.100 -0.416 0.000 0.775 396 G HN 0.629 nan 8.290 nan 0.000 0.548 397 A N 0.682 123.397 122.820 -0.175 0.000 1.873 397 A HA -0.005 4.315 4.320 0.000 0.000 0.215 397 A C 2.538 180.008 177.584 -0.191 0.000 1.186 397 A CA 2.356 54.315 52.037 -0.130 0.000 0.616 397 A CB -0.978 17.988 19.000 -0.056 0.000 0.823 397 A HN 0.275 nan 8.150 nan 0.000 0.442 398 T N -0.174 114.268 114.554 -0.187 0.000 2.607 398 T HA -0.214 4.136 4.350 0.000 0.000 0.267 398 T C 1.966 176.410 174.700 -0.426 0.000 1.049 398 T CA 2.224 64.187 62.100 -0.229 0.000 1.162 398 T CB -0.959 67.824 68.868 -0.142 0.000 0.863 398 T HN 0.647 nan 8.240 nan 0.000 0.424 399 V N 0.406 120.083 119.914 -0.395 0.000 2.427 399 V HA -0.103 4.017 4.120 0.000 0.000 0.248 399 V C 2.470 178.193 176.094 -0.618 0.000 1.051 399 V CA 2.447 64.467 62.300 -0.468 0.000 1.048 399 V CB -0.762 30.862 31.823 -0.331 0.000 0.666 399 V HN 0.473 nan 8.190 nan 0.000 0.456 400 S N 0.111 115.408 115.700 -0.672 0.000 2.343 400 S HA -0.198 4.272 4.470 0.000 0.000 0.219 400 S C 2.167 176.559 174.600 -0.346 0.000 1.033 400 S CA 1.995 59.792 58.200 -0.672 0.000 1.014 400 S CB -0.394 62.574 63.200 -0.387 0.000 0.915 400 S HN 0.728 nan 8.310 nan 0.000 0.435 401 R N -0.494 119.802 120.500 -0.340 0.000 2.083 401 R HA -0.102 4.238 4.340 0.000 0.000 0.237 401 R C 2.191 178.173 176.300 -0.530 0.000 1.137 401 R CA 1.774 57.685 56.100 -0.315 0.000 0.951 401 R CB -0.755 29.418 30.300 -0.210 0.000 0.851 401 R HN 0.556 nan 8.270 nan 0.000 0.434 402 F N 1.396 120.690 119.950 -1.092 0.000 2.091 402 F HA -0.281 4.246 4.527 0.000 0.000 0.299 402 F C 2.626 178.189 175.800 -0.395 0.000 1.103 402 F CA 1.992 59.455 58.000 -0.895 0.000 1.228 402 F CB -0.517 37.959 39.000 -0.873 0.000 0.984 402 F HN -0.081 nan 8.300 nan 0.000 0.477 403 S N 0.303 115.773 115.700 -0.384 0.000 2.368 403 S HA -0.209 4.261 4.470 0.000 0.000 0.225 403 S C 1.966 176.616 174.600 0.084 0.000 1.030 403 S CA 1.646 59.745 58.200 -0.168 0.000 0.999 403 S CB -0.577 62.718 63.200 0.159 0.000 0.844 403 S HN 0.525 nan 8.310 nan 0.000 0.459 404 N N 1.360 120.077 118.700 0.028 0.000 2.069 404 N HA -0.079 4.661 4.740 0.000 0.000 0.191 404 N C 1.676 177.202 175.510 0.027 0.000 1.031 404 N CA 1.332 54.427 53.050 0.075 0.000 0.852 404 N CB -0.843 37.671 38.487 0.045 0.000 1.018 404 N HN 0.386 nan 8.380 nan 0.000 0.423 405 L N -0.106 121.084 121.223 -0.056 0.000 1.994 405 L HA -0.089 4.251 4.340 0.000 0.000 0.208 405 L C 2.173 178.992 176.870 -0.086 0.000 1.071 405 L CA 1.602 56.380 54.840 -0.104 0.000 0.745 405 L CB -1.117 40.939 42.059 -0.005 0.000 0.892 405 L HN 0.319 nan 8.230 nan 0.000 0.431 406 W N 0.986 122.113 121.300 -0.288 0.000 2.308 406 W HA -0.325 4.335 4.660 0.000 0.000 0.301 406 W C 2.704 179.253 176.519 0.050 0.000 1.220 406 W CA 2.830 60.097 57.345 -0.130 0.000 1.240 406 W CB -0.102 29.104 29.460 -0.424 0.000 1.142 406 W HN 0.226 nan 8.180 nan 0.000 0.521 407 K N -0.399 120.121 120.400 0.199 0.000 2.031 407 K HA -0.159 4.161 4.320 0.000 0.000 0.205 407 K C 2.412 178.986 176.600 -0.043 0.000 1.049 407 K CA 1.637 57.964 56.287 0.066 0.000 0.939 407 K CB -0.676 31.952 32.500 0.213 0.000 0.717 407 K HN 0.022 nan 8.250 nan 0.000 0.438 408 S N -0.086 115.600 115.700 -0.022 0.000 2.381 408 S HA -0.200 4.270 4.470 0.000 0.000 0.230 408 S C 1.720 176.310 174.600 -0.016 0.000 1.052 408 S CA 1.564 59.755 58.200 -0.016 0.000 1.068 408 S CB -0.401 62.749 63.200 -0.083 0.000 0.918 408 S HN 0.389 nan 8.310 nan 0.000 0.448 409 Y N 0.881 121.196 120.300 0.026 0.000 2.421 409 Y HA 0.111 4.662 4.550 0.000 0.000 0.292 409 Y C 1.859 177.696 175.900 -0.106 0.000 1.136 409 Y CA 0.502 58.605 58.100 0.004 0.000 1.255 409 Y CB -0.221 38.241 38.460 0.004 0.000 0.991 409 Y HN 0.254 nan 8.280 nan 0.000 0.552 410 L N -1.473 119.717 121.223 -0.055 0.000 2.316 410 L HA 0.031 4.371 4.340 0.000 0.000 0.207 410 L C 2.029 178.821 176.870 -0.130 0.000 1.070 410 L CA 0.455 55.222 54.840 -0.120 0.000 0.820 410 L CB -0.271 41.639 42.059 -0.249 0.000 0.992 410 L HN -0.007 nan 8.230 nan 0.000 0.466 411 E N 1.197 121.317 120.200 -0.134 0.000 2.150 411 E HA -0.070 4.280 4.350 0.000 0.000 0.193 411 E C -0.059 176.422 176.600 -0.198 0.000 0.985 411 E CA 0.760 57.082 56.400 -0.131 0.000 0.814 411 E CB 0.052 29.697 29.700 -0.092 0.000 0.752 411 E HN 0.596 nan 8.360 nan 0.000 0.466 412 N N 0.708 119.229 118.700 -0.298 0.000 2.727 412 N HA 0.124 4.864 4.740 0.000 0.000 0.252 412 N C -2.506 172.761 175.510 -0.404 0.000 1.283 412 N CA -1.065 51.693 53.050 -0.488 0.000 0.782 412 N CB 1.456 39.374 38.487 -0.949 0.000 1.199 412 N HN -0.063 nan 8.380 nan 0.000 0.520 413 P HA -0.152 nan 4.420 nan 0.000 0.228 413 P C 1.429 178.741 177.300 0.019 0.000 1.151 413 P CA 0.709 63.790 63.100 -0.032 0.000 0.770 413 P CB 0.343 32.011 31.700 -0.054 0.000 0.786 414 A N 0.527 123.310 122.820 -0.061 0.000 1.884 414 A HA -0.241 4.079 4.320 0.000 0.000 0.219 414 A C 1.963 179.696 177.584 0.249 0.000 1.197 414 A CA 1.821 53.887 52.037 0.048 0.000 0.637 414 A CB -1.826 17.172 19.000 -0.004 0.000 0.827 414 A HN 0.062 nan 8.150 nan 0.000 0.450 415 F N -0.637 119.395 119.950 0.138 0.000 2.250 415 F HA -0.127 4.400 4.527 0.000 0.000 0.301 415 F C 2.417 178.401 175.800 0.307 0.000 1.077 415 F CA 0.771 58.901 58.000 0.217 0.000 1.348 415 F CB -1.096 38.022 39.000 0.197 0.000 1.040 415 F HN 0.173 nan 8.300 nan 0.000 0.509 416 M N -0.756 119.078 119.600 0.390 0.000 2.086 416 M HA -0.213 4.267 4.480 0.000 0.000 0.261 416 M C 2.349 178.701 176.300 0.086 0.000 1.067 416 M CA 1.349 56.699 55.300 0.084 0.000 1.116 416 M CB -0.631 31.979 32.600 0.018 0.000 1.348 416 M HN 0.138 nan 8.290 nan 0.000 0.407 417 L N 0.233 121.529 121.223 0.122 0.000 1.997 417 L HA -0.355 3.985 4.340 0.000 0.000 0.227 417 L C 2.451 179.376 176.870 0.090 0.000 1.087 417 L CA 1.682 56.580 54.840 0.096 0.000 0.797 417 L CB -0.772 41.348 42.059 0.101 0.000 0.902 417 L HN 0.375 nan 8.230 nan 0.000 0.441 418 L N -0.641 120.656 121.223 0.124 0.000 2.123 418 L HA -0.347 3.993 4.340 0.000 0.000 0.217 418 L C 1.708 178.620 176.870 0.070 0.000 1.081 418 L CA 1.767 56.666 54.840 0.098 0.000 0.772 418 L CB -0.387 41.740 42.059 0.113 0.000 0.890 418 L HN 0.487 nan 8.230 nan 0.000 0.437 419 D N -1.108 119.332 120.400 0.067 0.000 2.389 419 D HA 0.193 4.833 4.640 0.000 0.000 0.206 419 D C 0.744 177.059 176.300 0.025 0.000 1.055 419 D CA 0.059 54.087 54.000 0.045 0.000 0.856 419 D CB 0.359 41.194 40.800 0.057 0.000 0.957 419 D HN 0.244 nan 8.370 nan 0.000 0.509 420 L N 1.083 122.318 121.223 0.020 0.000 2.456 420 L HA 0.347 4.687 4.340 0.000 0.000 0.257 420 L C 0.821 177.701 176.870 0.017 0.000 1.162 420 L CA -0.299 54.549 54.840 0.013 0.000 0.808 420 L CB 0.544 42.611 42.059 0.012 0.000 1.136 420 L HN -0.176 nan 8.230 nan 0.000 0.466 421 K N 0.000 120.408 120.400 0.013 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.294 56.287 0.012 0.000 0.838 421 K CB 0.000 32.505 32.500 0.009 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543