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 2ii3_1_B 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 0.001 0.000 0.244 188 G C 0.000 174.898 174.900 -0.004 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 0.490 120.888 120.400 -0.004 0.000 2.469 189 K HA 0.490 4.810 4.320 0.001 0.000 0.268 189 K C -1.873 174.724 176.600 -0.005 0.000 1.027 189 K CA -0.996 55.288 56.287 -0.004 0.000 0.893 189 K CB 1.838 34.336 32.500 -0.003 0.000 1.460 189 K HN -0.002 nan 8.250 nan 0.000 0.449 190 D N 1.894 122.291 120.400 -0.005 0.000 2.389 190 D HA 0.088 4.729 4.640 0.001 0.000 0.247 190 D C -0.248 176.049 176.300 -0.006 0.000 1.128 190 D CA 0.292 54.289 54.000 -0.006 0.000 0.884 190 D CB 0.692 41.488 40.800 -0.006 0.000 1.194 190 D HN 0.276 nan 8.370 nan 0.000 0.441 191 R N 1.173 121.669 120.500 -0.007 0.000 2.473 191 R HA 0.324 4.664 4.340 0.001 0.000 0.303 191 R C -1.118 175.178 176.300 -0.008 0.000 1.002 191 R CA -0.525 55.571 56.100 -0.006 0.000 0.884 191 R CB 0.679 30.976 30.300 -0.006 0.000 1.173 191 R HN 0.255 nan 8.270 nan 0.000 0.464 192 T N 3.278 117.828 114.554 -0.006 0.000 2.909 192 T HA 0.271 4.621 4.350 0.001 0.000 0.289 192 T C -0.572 174.125 174.700 -0.006 0.000 1.005 192 T CA -0.425 61.671 62.100 -0.007 0.000 1.084 192 T CB 1.279 70.144 68.868 -0.006 0.000 0.975 192 T HN 0.687 nan 8.240 nan 0.000 0.509 193 E N 2.291 122.486 120.200 -0.007 0.000 2.343 193 E HA 0.397 4.748 4.350 0.001 0.000 0.286 193 E C -2.867 173.731 176.600 -0.002 0.000 0.915 193 E CA -1.628 54.770 56.400 -0.004 0.000 0.784 193 E CB 0.964 30.659 29.700 -0.008 0.000 1.251 193 E HN 0.308 nan 8.360 nan 0.000 0.407 194 P HA 0.034 nan 4.420 nan 0.000 0.264 194 P C -0.921 176.392 177.300 0.021 0.000 1.183 194 P CA -0.318 62.790 63.100 0.014 0.000 0.763 194 P CB 0.555 32.268 31.700 0.022 0.000 0.807 195 V N 4.255 124.181 119.914 0.020 0.000 2.508 195 V HA 0.217 4.337 4.120 0.001 0.000 0.281 195 V C 0.641 176.781 176.094 0.077 0.000 1.041 195 V CA 0.401 62.727 62.300 0.043 0.000 1.016 195 V CB 0.085 31.921 31.823 0.022 0.000 0.984 195 V HN 0.535 nan 8.190 nan 0.000 0.478 196 K N 2.226 122.715 120.400 0.148 0.000 2.522 196 K HA 0.648 4.968 4.320 0.001 0.000 0.275 196 K C 0.658 177.318 176.600 0.099 0.000 1.006 196 K CA -0.115 56.237 56.287 0.109 0.000 0.890 196 K CB 2.282 34.837 32.500 0.092 0.000 1.475 196 K HN 0.817 nan 8.250 nan 0.000 0.441 197 G N 1.576 110.404 108.800 0.047 0.000 2.622 197 G HA2 -0.402 3.559 3.960 0.001 0.000 0.307 197 G HA3 -0.402 3.559 3.960 0.001 0.000 0.307 197 G C 0.522 175.432 174.900 0.018 0.000 1.226 197 G CA 1.000 46.117 45.100 0.028 0.000 0.997 197 G HN 0.595 nan 8.290 nan 0.000 0.551 198 F N 1.778 121.606 119.950 -0.203 0.000 2.365 198 F HA 0.081 4.609 4.527 0.000 0.000 0.300 198 F C 2.669 178.372 175.800 -0.163 0.000 1.090 198 F CA 2.258 60.142 58.000 -0.194 0.000 1.408 198 F CB -0.398 38.472 39.000 -0.218 0.000 1.060 198 F HN 0.530 nan 8.300 nan 0.000 0.534 199 H N -0.505 118.554 119.070 -0.018 0.000 2.489 199 H HA -0.118 4.439 4.556 0.001 0.000 0.295 199 H C 2.000 177.232 175.328 -0.159 0.000 1.082 199 H CA 1.338 57.328 56.048 -0.097 0.000 1.295 199 H CB -0.133 29.622 29.762 -0.013 0.000 1.380 199 H HN 0.237 nan 8.280 nan 0.000 0.548 200 K N 0.382 120.745 120.400 -0.061 0.000 2.209 200 K HA -0.050 4.270 4.320 0.001 0.000 0.204 200 K C 2.353 178.868 176.600 -0.141 0.000 1.048 200 K CA 0.787 57.032 56.287 -0.071 0.000 0.940 200 K CB 0.077 32.551 32.500 -0.042 0.000 0.729 200 K HN 0.293 nan 8.250 nan 0.000 0.451 201 A N 1.147 123.793 122.820 -0.290 0.000 1.930 201 A HA -0.083 4.237 4.320 0.001 0.000 0.215 201 A C 2.039 179.481 177.584 -0.236 0.000 1.176 201 A CA 0.910 52.765 52.037 -0.304 0.000 0.632 201 A CB -0.287 18.397 19.000 -0.527 0.000 0.819 201 A HN 0.222 nan 8.150 nan 0.000 0.445 202 M N -0.231 119.217 119.600 -0.253 0.000 2.200 202 M HA -0.097 4.384 4.480 0.001 0.000 0.265 202 M C 1.861 178.111 176.300 -0.082 0.000 1.066 202 M CA 1.360 56.576 55.300 -0.140 0.000 1.127 202 M CB -0.182 32.357 32.600 -0.102 0.000 1.379 202 M HN 0.236 nan 8.290 nan 0.000 0.420 203 V N 0.994 120.863 119.914 -0.075 0.000 2.252 203 V HA -0.350 3.770 4.120 0.001 0.000 0.249 203 V C 2.277 178.345 176.094 -0.045 0.000 1.056 203 V CA 2.456 64.727 62.300 -0.048 0.000 1.022 203 V CB -1.024 30.776 31.823 -0.038 0.000 0.641 203 V HN 0.554 nan 8.190 nan 0.000 0.445 204 K N -0.247 120.121 120.400 -0.054 0.000 2.057 204 K HA -0.185 4.135 4.320 0.001 0.000 0.207 204 K C 2.146 178.725 176.600 -0.034 0.000 1.049 204 K CA 2.075 58.337 56.287 -0.041 0.000 0.931 204 K CB -0.396 32.078 32.500 -0.043 0.000 0.714 204 K HN 0.498 nan 8.250 nan 0.000 0.440 205 T N 1.225 115.752 114.554 -0.045 0.000 2.737 205 T HA -0.087 4.263 4.350 0.001 0.000 0.265 205 T C 1.770 176.462 174.700 -0.014 0.000 1.038 205 T CA 1.385 63.467 62.100 -0.029 0.000 1.144 205 T CB -0.050 68.794 68.868 -0.039 0.000 0.866 205 T HN 0.172 nan 8.240 nan 0.000 0.434 206 M N 1.368 120.955 119.600 -0.022 0.000 2.229 206 M HA 0.055 4.535 4.480 0.001 0.000 0.264 206 M C 2.540 178.833 176.300 -0.011 0.000 1.063 206 M CA 1.035 56.327 55.300 -0.014 0.000 1.114 206 M CB -1.338 31.247 32.600 -0.025 0.000 1.387 206 M HN 0.136 nan 8.290 nan 0.000 0.420 207 S N 1.069 116.760 115.700 -0.014 0.000 2.383 207 S HA -0.023 4.447 4.470 0.001 0.000 0.227 207 S C 2.084 176.685 174.600 0.001 0.000 1.026 207 S CA 1.193 59.387 58.200 -0.010 0.000 0.981 207 S CB -0.299 62.893 63.200 -0.014 0.000 0.818 207 S HN 0.567 nan 8.310 nan 0.000 0.472 208 A N 1.344 124.166 122.820 0.003 0.000 2.015 208 A HA 0.188 4.508 4.320 0.001 0.000 0.219 208 A C 2.238 179.840 177.584 0.030 0.000 1.163 208 A CA 1.455 53.499 52.037 0.011 0.000 0.646 208 A CB -0.777 18.226 19.000 0.006 0.000 0.806 208 A HN 0.503 nan 8.150 nan 0.000 0.448 209 A N -0.334 122.511 122.820 0.043 0.000 2.119 209 A HA 0.121 4.441 4.320 0.001 0.000 0.217 209 A C 1.919 179.575 177.584 0.120 0.000 1.153 209 A CA 0.916 53.013 52.037 0.101 0.000 0.692 209 A CB -0.549 18.521 19.000 0.116 0.000 0.799 209 A HN 0.475 nan 8.150 nan 0.000 0.458 210 L N -0.758 120.495 121.223 0.051 0.000 2.261 210 L HA -0.194 4.146 4.340 0.001 0.000 0.216 210 L C 2.118 179.023 176.870 0.057 0.000 1.114 210 L CA 1.314 56.175 54.840 0.036 0.000 0.777 210 L CB -0.327 41.738 42.059 0.010 0.000 0.910 210 L HN 0.357 nan 8.230 nan 0.000 0.440 211 K N -0.030 120.404 120.400 0.057 0.000 2.459 211 K HA 0.140 4.460 4.320 0.001 0.000 0.193 211 K C 0.393 177.029 176.600 0.061 0.000 1.030 211 K CA 0.316 56.630 56.287 0.046 0.000 1.026 211 K CB 0.243 32.760 32.500 0.028 0.000 0.809 211 K HN 0.273 nan 8.250 nan 0.000 0.504 212 I N 3.070 123.703 120.570 0.105 0.000 2.304 212 I HA 0.144 4.314 4.170 0.001 0.000 0.291 212 I C -2.395 173.840 176.117 0.197 0.000 1.018 212 I CA -2.675 58.678 61.300 0.090 0.000 1.260 212 I CB 1.172 39.176 38.000 0.006 0.000 1.390 212 I HN -0.270 nan 8.210 nan 0.000 0.475 213 P HA 0.099 nan 4.420 nan 0.000 0.267 213 P C -0.852 176.581 177.300 0.222 0.000 1.328 213 P CA -0.090 63.112 63.100 0.170 0.000 0.990 213 P CB -0.156 31.609 31.700 0.108 0.000 1.168 214 H N 2.520 121.654 119.070 0.106 0.000 2.722 214 H HA 0.288 4.845 4.556 0.001 0.000 0.328 214 H C -0.382 175.073 175.328 0.212 0.000 1.067 214 H CA 0.231 56.351 56.048 0.121 0.000 1.447 214 H CB -0.037 29.759 29.762 0.058 0.000 1.469 214 H HN 0.293 nan 8.280 nan 0.000 0.544 215 F N 2.449 122.490 119.950 0.151 0.000 2.436 215 F HA 0.553 5.081 4.527 0.001 0.000 0.340 215 F C 0.336 176.209 175.800 0.122 0.000 1.113 215 F CA -0.909 57.174 58.000 0.139 0.000 1.022 215 F CB 1.174 40.184 39.000 0.016 0.000 1.128 215 F HN 0.534 nan 8.300 nan 0.000 0.466 216 G N 4.926 113.390 108.800 -0.560 0.000 2.356 216 G HA2 0.430 4.390 3.960 0.001 0.000 0.322 216 G HA3 0.430 4.390 3.960 0.001 0.000 0.322 216 G C -2.436 172.011 174.900 -0.756 0.000 1.125 216 G CA -0.510 44.318 45.100 -0.454 0.000 0.885 216 G HN 0.753 nan 8.290 nan 0.000 0.467 217 Y N 1.556 121.587 120.300 -0.449 0.000 2.354 217 Y HA 0.534 5.085 4.550 0.001 0.000 0.330 217 Y C -0.426 175.481 175.900 0.012 0.000 1.011 217 Y CA -1.100 56.862 58.100 -0.230 0.000 1.099 217 Y CB 1.200 39.649 38.460 -0.018 0.000 1.179 217 Y HN 0.667 nan 8.280 nan 0.000 0.442 218 C N 4.340 123.286 119.300 -0.590 0.000 2.595 218 C HA 0.791 5.251 4.460 0.001 0.000 0.338 218 C C -0.785 173.968 174.990 -0.396 0.000 1.219 218 C CA -0.430 58.384 59.018 -0.340 0.000 1.811 218 C CB 1.755 29.315 27.740 -0.301 0.000 2.313 218 C HN 0.914 nan 8.230 nan 0.000 0.499 219 D N -0.674 119.725 120.400 -0.001 0.000 2.665 219 D HA 0.391 5.032 4.640 0.001 0.000 0.287 219 D C -1.538 174.850 176.300 0.148 0.000 1.266 219 D CA -0.320 53.720 54.000 0.065 0.000 0.830 219 D CB 1.628 42.508 40.800 0.132 0.000 1.356 219 D HN 0.805 nan 8.370 nan 0.000 0.437 220 E N -0.248 120.013 120.200 0.103 0.000 2.207 220 E HA 0.620 4.971 4.350 0.001 0.000 0.270 220 E C -1.303 175.324 176.600 0.046 0.000 0.927 220 E CA -0.960 55.459 56.400 0.032 0.000 0.799 220 E CB 2.420 32.122 29.700 0.003 0.000 1.172 220 E HN 0.084 nan 8.360 nan 0.000 0.404 221 V N 1.944 121.862 119.914 0.007 0.000 2.604 221 V HA 0.256 4.376 4.120 0.001 0.000 0.305 221 V C -1.318 174.746 176.094 -0.051 0.000 1.043 221 V CA -0.750 61.547 62.300 -0.004 0.000 0.888 221 V CB 1.813 33.628 31.823 -0.013 0.000 0.995 221 V HN 0.875 nan 8.190 nan 0.000 0.429 222 D N 5.334 125.705 120.400 -0.049 0.000 2.393 222 D HA 0.251 4.891 4.640 0.001 0.000 0.232 222 D C 0.595 176.849 176.300 -0.076 0.000 1.192 222 D CA 0.069 54.033 54.000 -0.060 0.000 0.882 222 D CB 0.879 41.653 40.800 -0.044 0.000 1.038 222 D HN 0.586 nan 8.370 nan 0.000 0.499 223 L N 3.217 124.388 121.223 -0.085 0.000 2.685 223 L HA 0.061 4.401 4.340 0.001 0.000 0.233 223 L C 1.861 178.691 176.870 -0.066 0.000 1.173 223 L CA -0.095 54.694 54.840 -0.084 0.000 0.961 223 L CB -0.137 41.854 42.059 -0.113 0.000 1.217 223 L HN 0.320 nan 8.230 nan 0.000 0.478 224 T N -0.433 114.086 114.554 -0.059 0.000 2.665 224 T HA -0.256 4.095 4.350 0.001 0.000 0.268 224 T C 1.756 176.433 174.700 -0.039 0.000 1.035 224 T CA 1.794 63.869 62.100 -0.043 0.000 1.151 224 T CB 0.032 68.876 68.868 -0.039 0.000 0.862 224 T HN 0.240 nan 8.240 nan 0.000 0.438 225 E N 0.671 120.838 120.200 -0.055 0.000 2.107 225 E HA 0.067 4.417 4.350 0.001 0.000 0.191 225 E C 2.020 178.574 176.600 -0.077 0.000 0.982 225 E CA 0.498 56.860 56.400 -0.062 0.000 0.809 225 E CB -0.534 29.119 29.700 -0.078 0.000 0.756 225 E HN 0.366 nan 8.360 nan 0.000 0.459 226 L N -0.277 120.893 121.223 -0.088 0.000 2.046 226 L HA -0.153 4.187 4.340 0.001 0.000 0.208 226 L C 2.104 178.947 176.870 -0.046 0.000 1.077 226 L CA 1.051 55.809 54.840 -0.136 0.000 0.747 226 L CB -0.265 41.733 42.059 -0.102 0.000 0.896 226 L HN 0.128 nan 8.230 nan 0.000 0.432 227 V N 0.406 120.366 119.914 0.076 0.000 2.287 227 V HA -0.348 3.772 4.120 0.001 0.000 0.248 227 V C 2.558 178.676 176.094 0.040 0.000 1.053 227 V CA 2.278 64.689 62.300 0.185 0.000 1.027 227 V CB -0.587 31.315 31.823 0.132 0.000 0.646 227 V HN 0.513 nan 8.190 nan 0.000 0.447 228 K N -0.014 120.383 120.400 -0.006 0.000 2.026 228 K HA -0.225 4.095 4.320 0.001 0.000 0.208 228 K C 2.188 178.758 176.600 -0.050 0.000 1.048 228 K CA 1.946 58.218 56.287 -0.025 0.000 0.929 228 K CB -0.373 32.112 32.500 -0.025 0.000 0.713 228 K HN 0.309 nan 8.250 nan 0.000 0.439 229 L N 1.982 123.156 121.223 -0.082 0.000 2.012 229 L HA -0.163 4.178 4.340 0.001 0.000 0.210 229 L C 2.547 179.345 176.870 -0.120 0.000 1.073 229 L CA 1.842 56.623 54.840 -0.099 0.000 0.748 229 L CB -0.701 41.272 42.059 -0.144 0.000 0.891 229 L HN 0.249 nan 8.230 nan 0.000 0.431 230 R N -0.749 119.613 120.500 -0.230 0.000 2.091 230 R HA -0.168 4.173 4.340 0.001 0.000 0.238 230 R C 2.060 178.291 176.300 -0.114 0.000 1.136 230 R CA 1.527 57.490 56.100 -0.228 0.000 0.959 230 R CB -0.180 29.816 30.300 -0.507 0.000 0.856 230 R HN 0.439 nan 8.270 nan 0.000 0.437 231 E N 0.791 120.937 120.200 -0.091 0.000 2.110 231 E HA -0.197 4.153 4.350 0.001 0.000 0.193 231 E C 1.802 178.385 176.600 -0.028 0.000 0.988 231 E CA 1.336 57.705 56.400 -0.051 0.000 0.804 231 E CB -0.071 29.609 29.700 -0.033 0.000 0.745 231 E HN 0.580 nan 8.360 nan 0.000 0.458 232 E N 0.380 120.567 120.200 -0.021 0.000 2.106 232 E HA -0.090 4.261 4.350 0.001 0.000 0.192 232 E C 2.227 178.837 176.600 0.015 0.000 0.984 232 E CA 0.625 57.023 56.400 -0.003 0.000 0.806 232 E CB -0.050 29.649 29.700 -0.000 0.000 0.750 232 E HN 0.248 nan 8.360 nan 0.000 0.458 233 L N 0.672 121.914 121.223 0.032 0.000 2.375 233 L HA -0.008 4.332 4.340 0.001 0.000 0.215 233 L C 2.374 179.285 176.870 0.068 0.000 1.108 233 L CA 0.287 55.167 54.840 0.067 0.000 0.830 233 L CB -0.158 41.984 42.059 0.139 0.000 0.959 233 L HN 0.003 nan 8.230 nan 0.000 0.457 234 K N 0.716 121.141 120.400 0.042 0.000 2.034 234 K HA -0.214 4.106 4.320 0.001 0.000 0.214 234 K C -0.292 176.362 176.600 0.091 0.000 1.051 234 K CA 1.918 58.232 56.287 0.046 0.000 0.931 234 K CB -1.179 31.314 32.500 -0.011 0.000 0.715 234 K HN 0.257 nan 8.250 nan 0.000 0.446 235 P HA -0.117 nan 4.420 nan 0.000 0.218 235 P C 1.297 178.677 177.300 0.133 0.000 1.148 235 P CA 1.172 64.330 63.100 0.098 0.000 0.822 235 P CB 0.023 31.748 31.700 0.041 0.000 0.784 236 I N -0.793 119.825 120.570 0.079 0.000 2.277 236 I HA -0.158 4.012 4.170 0.001 0.000 0.243 236 I C 2.359 178.499 176.117 0.038 0.000 1.094 236 I CA 1.227 62.546 61.300 0.030 0.000 1.393 236 I CB -0.877 37.113 38.000 -0.017 0.000 1.078 236 I HN -0.113 nan 8.210 nan 0.000 0.417 237 A N 0.835 123.715 122.820 0.100 0.000 1.908 237 A HA -0.267 4.054 4.320 0.001 0.000 0.218 237 A C 2.256 179.945 177.584 0.175 0.000 1.181 237 A CA 1.538 53.687 52.037 0.186 0.000 0.627 237 A CB -1.014 18.122 19.000 0.227 0.000 0.818 237 A HN 0.462 nan 8.150 nan 0.000 0.445 238 F N 1.050 121.029 119.950 0.048 0.000 2.075 238 F HA -0.085 4.442 4.527 0.001 0.000 0.297 238 F C 2.537 178.353 175.800 0.026 0.000 1.113 238 F CA 1.419 59.439 58.000 0.033 0.000 1.218 238 F CB -0.534 38.475 39.000 0.014 0.000 0.984 238 F HN 0.250 nan 8.300 nan 0.000 0.472 239 A N 0.492 123.329 122.820 0.028 0.000 1.997 239 A HA -0.255 4.065 4.320 0.001 0.000 0.221 239 A C 2.168 179.666 177.584 -0.143 0.000 1.172 239 A CA 1.978 53.967 52.037 -0.080 0.000 0.645 239 A CB -0.808 18.204 19.000 0.019 0.000 0.813 239 A HN 0.531 nan 8.150 nan 0.000 0.454 240 R N -1.486 118.960 120.500 -0.090 0.000 2.320 240 R HA 0.239 4.580 4.340 0.001 0.000 0.211 240 R C 1.204 177.498 176.300 -0.009 0.000 0.931 240 R CA 0.506 56.581 56.100 -0.043 0.000 1.071 240 R CB -0.174 30.105 30.300 -0.035 0.000 1.025 240 R HN 0.709 nan 8.270 nan 0.000 0.495 241 G N 0.844 109.554 108.800 -0.150 0.000 2.148 241 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 241 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 241 G C 0.032 174.897 174.900 -0.058 0.000 0.981 241 G CA -0.171 44.829 45.100 -0.166 0.000 0.670 241 G HN 0.154 nan 8.290 nan 0.000 0.528 242 I N 0.469 121.057 120.570 0.031 0.000 2.412 242 I HA 0.365 4.536 4.170 0.001 0.000 0.296 242 I C 0.568 176.732 176.117 0.078 0.000 0.987 242 I CA -1.292 60.036 61.300 0.048 0.000 1.180 242 I CB 1.588 39.633 38.000 0.074 0.000 1.340 242 I HN 0.033 nan 8.210 nan 0.000 0.455 243 K N 5.185 125.614 120.400 0.048 0.000 2.297 243 K HA 0.318 4.638 4.320 0.001 0.000 0.286 243 K C -0.584 176.026 176.600 0.016 0.000 1.053 243 K CA -0.498 55.826 56.287 0.062 0.000 0.940 243 K CB 0.936 33.464 32.500 0.046 0.000 1.019 243 K HN 0.265 nan 8.250 nan 0.000 0.475 244 L N 3.502 124.740 121.223 0.024 0.000 2.264 244 L HA 0.190 4.531 4.340 0.001 0.000 0.287 244 L C 0.057 176.883 176.870 -0.073 0.000 1.039 244 L CA 0.238 55.070 54.840 -0.014 0.000 0.829 244 L CB 0.702 42.785 42.059 0.040 0.000 1.211 244 L HN 0.774 nan 8.230 nan 0.000 0.427 245 S N 3.450 119.098 115.700 -0.088 0.000 2.623 245 S HA 0.445 4.916 4.470 0.001 0.000 0.287 245 S C 0.890 175.376 174.600 -0.191 0.000 1.123 245 S CA -0.324 57.789 58.200 -0.144 0.000 1.016 245 S CB 0.241 63.433 63.200 -0.013 0.000 1.233 245 S HN 0.415 nan 8.310 nan 0.000 0.512 246 F N 0.202 120.103 119.950 -0.081 0.000 2.473 246 F HA 0.217 4.744 4.527 0.000 0.000 0.294 246 F C 2.501 177.932 175.800 -0.614 0.000 1.103 246 F CA 0.125 57.920 58.000 -0.341 0.000 1.442 246 F CB -0.367 38.251 39.000 -0.636 0.000 1.097 246 F HN 0.253 nan 8.300 nan 0.000 0.547 247 M N 0.414 119.917 119.600 -0.163 0.000 2.089 247 M HA -0.167 4.313 4.480 0.001 0.000 0.257 247 M C -0.495 175.819 176.300 0.023 0.000 1.071 247 M CA 2.055 57.354 55.300 -0.002 0.000 1.096 247 M CB -2.378 30.301 32.600 0.131 0.000 1.330 247 M HN -0.051 nan 8.290 nan 0.000 0.403 248 P HA -0.142 nan 4.420 nan 0.000 0.216 248 P C 1.468 178.638 177.300 -0.218 0.000 1.150 248 P CA 1.329 64.314 63.100 -0.193 0.000 0.837 248 P CB -0.290 31.175 31.700 -0.392 0.000 0.786 249 F N -2.049 117.868 119.950 -0.055 0.000 2.113 249 F HA -0.136 4.391 4.527 0.001 0.000 0.297 249 F C 2.163 178.082 175.800 0.199 0.000 1.103 249 F CA 1.128 59.131 58.000 0.006 0.000 1.248 249 F CB -1.538 37.425 39.000 -0.061 0.000 0.999 249 F HN -0.166 nan 8.300 nan 0.000 0.475 250 F N -0.316 119.881 119.950 0.412 0.000 2.161 250 F HA -0.180 4.347 4.527 0.000 0.000 0.300 250 F C 2.185 178.336 175.800 0.585 0.000 1.089 250 F CA 0.646 58.957 58.000 0.518 0.000 1.282 250 F CB -1.408 37.940 39.000 0.579 0.000 1.010 250 F HN -0.053 nan 8.300 nan 0.000 0.485 251 L N -0.060 121.501 121.223 0.564 0.000 2.044 251 L HA -0.126 4.214 4.340 0.001 0.000 0.205 251 L C 2.421 179.488 176.870 0.328 0.000 1.075 251 L CA 1.580 56.673 54.840 0.423 0.000 0.747 251 L CB -1.301 40.918 42.059 0.267 0.000 0.903 251 L HN -0.020 nan 8.230 nan 0.000 0.435 252 K N -0.047 120.486 120.400 0.221 0.000 2.026 252 K HA -0.071 4.249 4.320 0.001 0.000 0.208 252 K C 2.056 178.742 176.600 0.143 0.000 1.048 252 K CA 1.575 57.943 56.287 0.135 0.000 0.929 252 K CB -0.531 31.991 32.500 0.036 0.000 0.713 252 K HN 0.228 nan 8.250 nan 0.000 0.439 253 A N 0.496 123.434 122.820 0.196 0.000 1.908 253 A HA -0.118 4.202 4.320 0.001 0.000 0.218 253 A C 2.363 180.232 177.584 0.476 0.000 1.181 253 A CA 2.247 54.397 52.037 0.188 0.000 0.627 253 A CB -1.116 17.929 19.000 0.074 0.000 0.818 253 A HN 0.415 nan 8.150 nan 0.000 0.445 254 A N -0.768 122.473 122.820 0.702 0.000 1.883 254 A HA -0.142 4.179 4.320 0.001 0.000 0.217 254 A C 2.500 180.254 177.584 0.282 0.000 1.186 254 A CA 2.325 54.714 52.037 0.588 0.000 0.624 254 A CB -1.120 18.212 19.000 0.554 0.000 0.822 254 A HN 0.612 nan 8.150 nan 0.000 0.444 255 S N -0.351 115.490 115.700 0.235 0.000 2.353 255 S HA -0.160 4.310 4.470 0.001 0.000 0.222 255 S C 1.971 176.728 174.600 0.261 0.000 1.035 255 S CA 1.662 60.008 58.200 0.244 0.000 1.025 255 S CB -0.582 62.818 63.200 0.332 0.000 0.902 255 S HN 0.474 nan 8.310 nan 0.000 0.440 256 L N 0.797 122.127 121.223 0.179 0.000 2.081 256 L HA -0.090 4.250 4.340 0.001 0.000 0.212 256 L C 2.807 179.864 176.870 0.312 0.000 1.080 256 L CA 1.354 56.277 54.840 0.138 0.000 0.754 256 L CB -1.045 40.886 42.059 -0.213 0.000 0.893 256 L HN 0.519 nan 8.230 nan 0.000 0.433 257 G N -0.172 108.860 108.800 0.387 0.000 2.408 257 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 257 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 257 G C 1.595 176.811 174.900 0.526 0.000 1.150 257 G CA 0.362 45.738 45.100 0.461 0.000 0.776 257 G HN 0.261 nan 8.290 nan 0.000 0.542 258 L N 0.054 121.458 121.223 0.301 0.000 2.291 258 L HA 0.109 4.449 4.340 0.001 0.000 0.214 258 L C 2.663 179.592 176.870 0.098 0.000 1.120 258 L CA 0.100 54.946 54.840 0.010 0.000 0.799 258 L CB -0.232 41.486 42.059 -0.568 0.000 0.925 258 L HN 0.182 nan 8.230 nan 0.000 0.446 259 L N -0.776 120.580 121.223 0.222 0.000 2.201 259 L HA -0.178 4.162 4.340 0.001 0.000 0.212 259 L C 2.547 179.439 176.870 0.037 0.000 1.105 259 L CA 0.846 55.792 54.840 0.176 0.000 0.775 259 L CB -0.336 41.818 42.059 0.159 0.000 0.913 259 L HN 0.354 nan 8.230 nan 0.000 0.440 260 Q N -0.874 118.926 119.800 -0.000 0.000 2.339 260 Q HA 0.090 4.430 4.340 0.001 0.000 0.205 260 Q C 0.092 175.682 176.000 -0.683 0.000 0.925 260 Q CA 0.786 56.395 55.803 -0.325 0.000 0.898 260 Q CB 0.391 28.911 28.738 -0.363 0.000 1.013 260 Q HN 0.365 nan 8.270 nan 0.000 0.504 261 F N 1.677 121.677 119.950 0.082 0.000 2.471 261 F HA 0.293 4.820 4.527 0.000 0.000 0.318 261 F C -1.577 174.210 175.800 -0.020 0.000 1.308 261 F CA -2.142 55.875 58.000 0.028 0.000 1.162 261 F CB 1.218 40.242 39.000 0.039 0.000 1.383 261 F HN -0.068 nan 8.300 nan 0.000 0.552 262 P HA -0.162 nan 4.420 nan 0.000 0.222 262 P C 1.944 179.374 177.300 0.216 0.000 1.147 262 P CA 1.191 64.371 63.100 0.135 0.000 0.790 262 P CB 0.668 32.436 31.700 0.113 0.000 0.780 263 I N -0.550 120.168 120.570 0.246 0.000 2.567 263 I HA -0.174 3.996 4.170 0.001 0.000 0.257 263 I C 1.978 178.069 176.117 -0.044 0.000 1.184 263 I CA 0.831 62.211 61.300 0.132 0.000 1.451 263 I CB -0.154 37.939 38.000 0.155 0.000 1.089 263 I HN -0.156 nan 8.210 nan 0.000 0.441 264 L N 0.033 121.202 121.223 -0.090 0.000 2.376 264 L HA -0.105 4.235 4.340 0.001 0.000 0.219 264 L C 0.761 177.586 176.870 -0.075 0.000 1.133 264 L CA 0.678 55.411 54.840 -0.178 0.000 0.816 264 L CB -0.543 41.222 42.059 -0.491 0.000 0.933 264 L HN 0.223 nan 8.230 nan 0.000 0.449 265 N N 0.624 119.275 118.700 -0.082 0.000 2.990 265 N HA 0.509 5.249 4.740 0.001 0.000 0.288 265 N C -0.830 174.689 175.510 0.015 0.000 1.624 265 N CA -0.039 52.995 53.050 -0.025 0.000 0.961 265 N CB 0.580 39.001 38.487 -0.110 0.000 1.259 265 N HN 0.164 nan 8.380 nan 0.000 0.489 266 A N -0.052 122.748 122.820 -0.033 0.000 2.609 266 A HA 0.808 5.128 4.320 0.001 0.000 0.291 266 A C -1.016 176.507 177.584 -0.101 0.000 1.096 266 A CA -0.632 51.331 52.037 -0.123 0.000 0.684 266 A CB 1.325 20.122 19.000 -0.338 0.000 1.282 266 A HN 0.225 nan 8.150 nan 0.000 0.412 267 S N -0.917 114.713 115.700 -0.117 0.000 2.599 267 S HA 0.796 5.267 4.470 0.001 0.000 0.294 267 S C -0.424 174.114 174.600 -0.104 0.000 1.094 267 S CA -0.191 57.959 58.200 -0.083 0.000 0.931 267 S CB 1.758 64.933 63.200 -0.042 0.000 1.093 267 S HN 1.764 nan 8.310 nan 0.000 0.488 268 V N -0.494 119.375 119.914 -0.076 0.000 2.960 268 V HA 0.768 4.888 4.120 0.001 0.000 0.315 268 V C -0.727 175.343 176.094 -0.039 0.000 1.087 268 V CA -1.186 61.075 62.300 -0.066 0.000 0.982 268 V CB 1.597 33.381 31.823 -0.065 0.000 1.039 268 V HN 0.871 nan 8.190 nan 0.000 0.437 269 D N 0.592 120.974 120.400 -0.030 0.000 2.451 269 D HA 0.241 4.881 4.640 0.001 0.000 0.259 269 D C 0.910 177.202 176.300 -0.014 0.000 1.201 269 D CA -0.404 53.585 54.000 -0.017 0.000 1.028 269 D CB 0.670 41.463 40.800 -0.012 0.000 1.095 269 D HN 0.562 nan 8.370 nan 0.000 0.539 270 E N 0.043 120.238 120.200 -0.008 0.000 2.048 270 E HA -0.259 4.091 4.350 0.001 0.000 0.202 270 E C 1.403 178.000 176.600 -0.005 0.000 1.021 270 E CA 1.908 58.305 56.400 -0.005 0.000 0.825 270 E CB -0.575 29.124 29.700 -0.002 0.000 0.756 270 E HN 0.619 nan 8.360 nan 0.000 0.454 271 N N -1.404 117.293 118.700 -0.006 0.000 2.459 271 N HA -0.074 4.666 4.740 0.001 0.000 0.181 271 N C 0.253 175.758 175.510 -0.008 0.000 1.046 271 N CA 0.537 53.584 53.050 -0.005 0.000 0.904 271 N CB -0.013 38.471 38.487 -0.004 0.000 0.964 271 N HN 0.223 nan 8.380 nan 0.000 0.444 272 C N 1.364 120.657 119.300 -0.013 0.000 4.533 272 C HA -0.135 4.325 4.460 0.001 0.000 0.304 272 C C 1.424 176.405 174.990 -0.015 0.000 1.316 272 C CA 0.022 59.029 59.018 -0.019 0.000 2.053 272 C CB -1.895 25.835 27.740 -0.017 0.000 1.242 272 C HN 0.478 nan 8.230 nan 0.000 0.758 273 Q N -0.210 119.582 119.800 -0.012 0.000 2.373 273 Q HA 0.154 4.494 4.340 0.001 0.000 0.210 273 Q C 0.483 176.479 176.000 -0.006 0.000 0.913 273 Q CA 0.997 56.796 55.803 -0.007 0.000 0.911 273 Q CB 0.199 28.935 28.738 -0.003 0.000 1.040 273 Q HN 0.928 nan 8.270 nan 0.000 0.521 274 N N -0.008 118.685 118.700 -0.013 0.000 2.264 274 N HA 0.462 5.202 4.740 0.001 0.000 0.288 274 N C -1.577 173.909 175.510 -0.040 0.000 1.094 274 N CA -0.457 52.586 53.050 -0.012 0.000 0.817 274 N CB 2.595 41.082 38.487 -0.001 0.000 1.604 274 N HN -0.013 nan 8.380 nan 0.000 0.473 275 I N 0.589 121.125 120.570 -0.058 0.000 2.404 275 I HA 0.467 4.638 4.170 0.001 0.000 0.293 275 I C -0.883 175.152 176.117 -0.136 0.000 0.992 275 I CA -0.112 61.092 61.300 -0.159 0.000 1.149 275 I CB 1.283 39.111 38.000 -0.287 0.000 1.315 275 I HN 0.445 nan 8.210 nan 0.000 0.446 276 T N 7.078 121.544 114.554 -0.147 0.000 2.801 276 T HA 0.366 4.716 4.350 0.001 0.000 0.306 276 T C -0.748 173.877 174.700 -0.125 0.000 1.020 276 T CA -0.035 62.030 62.100 -0.060 0.000 0.948 276 T CB -0.172 68.691 68.868 -0.009 0.000 0.962 276 T HN 0.279 nan 8.240 nan 0.000 0.465 277 Y N 2.708 123.017 120.300 0.014 0.000 2.465 277 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 277 Y C 1.134 177.051 175.900 0.029 0.000 1.102 277 Y CA -0.141 57.970 58.100 0.019 0.000 1.358 277 Y CB 0.406 38.875 38.460 0.015 0.000 1.213 277 Y HN 0.310 nan 8.280 nan 0.000 0.525 278 K N 2.385 122.888 120.400 0.171 0.000 2.235 278 K HA 0.514 4.834 4.320 0.001 0.000 0.266 278 K C 0.398 177.091 176.600 0.155 0.000 0.980 278 K CA -0.351 56.014 56.287 0.130 0.000 0.849 278 K CB 1.628 34.185 32.500 0.096 0.000 1.098 278 K HN 0.802 nan 8.250 nan 0.000 0.445 279 A N 2.376 125.265 122.820 0.115 0.000 1.929 279 A HA -0.004 4.316 4.320 0.001 0.000 0.216 279 A C 0.710 178.333 177.584 0.066 0.000 1.176 279 A CA 0.912 53.000 52.037 0.086 0.000 0.628 279 A CB 0.123 19.147 19.000 0.041 0.000 0.816 279 A HN 0.574 nan 8.150 nan 0.000 0.444 280 S N 0.411 116.158 115.700 0.077 0.000 2.545 280 S HA 0.274 4.744 4.470 0.001 0.000 0.275 280 S C -0.469 174.248 174.600 0.195 0.000 1.299 280 S CA -0.316 57.919 58.200 0.059 0.000 1.048 280 S CB 0.046 63.281 63.200 0.058 0.000 0.938 280 S HN 0.565 nan 8.310 nan 0.000 0.496 281 H N 2.984 122.083 119.070 0.048 0.000 3.008 281 H HA 0.193 4.749 4.556 0.000 0.000 0.268 281 H C -0.441 174.936 175.328 0.081 0.000 1.323 281 H CA -0.710 55.374 56.048 0.060 0.000 1.401 281 H CB -0.034 29.756 29.762 0.046 0.000 1.556 281 H HN 0.351 nan 8.280 nan 0.000 0.502 282 N N 4.506 123.331 118.700 0.209 0.000 2.678 282 N HA 0.194 4.935 4.740 0.001 0.000 0.231 282 N C -0.426 175.192 175.510 0.180 0.000 1.038 282 N CA -0.198 52.947 53.050 0.158 0.000 0.932 282 N CB 0.976 39.532 38.487 0.115 0.000 1.176 282 N HN 0.515 nan 8.380 nan 0.000 0.511 283 I N 0.703 121.391 120.570 0.198 0.000 2.315 283 I HA 0.291 4.462 4.170 0.001 0.000 0.291 283 I C 1.221 177.452 176.117 0.190 0.000 1.006 283 I CA -0.794 60.657 61.300 0.252 0.000 1.265 283 I CB 1.193 39.381 38.000 0.314 0.000 1.387 283 I HN 0.284 nan 8.210 nan 0.000 0.475 284 G N 7.263 116.162 108.800 0.165 0.000 2.467 284 G HA2 0.463 4.423 3.960 0.001 0.000 0.257 284 G HA3 0.463 4.423 3.960 0.001 0.000 0.257 284 G C -0.294 174.672 174.900 0.111 0.000 1.227 284 G CA -0.368 44.798 45.100 0.110 0.000 0.835 284 G HN 0.423 nan 8.290 nan 0.000 0.556 285 I N 1.837 122.463 120.570 0.093 0.000 2.405 285 I HA 0.319 4.489 4.170 0.001 0.000 0.280 285 I C 0.701 176.862 176.117 0.073 0.000 1.027 285 I CA -1.259 60.097 61.300 0.094 0.000 1.161 285 I CB 0.597 38.651 38.000 0.090 0.000 1.300 285 I HN 0.523 nan 8.210 nan 0.000 0.463 286 A N 8.846 131.703 122.820 0.062 0.000 2.450 286 A HA 0.712 5.032 4.320 0.001 0.000 0.255 286 A C 0.191 177.809 177.584 0.058 0.000 1.096 286 A CA -0.083 51.985 52.037 0.052 0.000 0.778 286 A CB 0.330 19.350 19.000 0.033 0.000 1.031 286 A HN 0.762 nan 8.150 nan 0.000 0.494 287 M N 1.480 121.117 119.600 0.061 0.000 2.501 287 M HA 0.547 5.028 4.480 0.001 0.000 0.293 287 M C -1.736 174.604 176.300 0.068 0.000 1.192 287 M CA -0.864 54.471 55.300 0.059 0.000 0.886 287 M CB 2.234 34.866 32.600 0.053 0.000 1.710 287 M HN 0.365 nan 8.290 nan 0.000 0.457 288 D N 2.432 122.869 120.400 0.062 0.000 2.217 288 D HA 0.584 5.224 4.640 0.001 0.000 0.243 288 D C -0.279 176.062 176.300 0.068 0.000 1.054 288 D CA 0.181 54.226 54.000 0.074 0.000 0.838 288 D CB 2.260 43.098 40.800 0.063 0.000 1.162 288 D HN 0.823 nan 8.370 nan 0.000 0.472 289 T N -1.519 113.085 114.554 0.084 0.000 2.762 289 T HA 0.348 4.699 4.350 0.001 0.000 0.272 289 T C 0.946 175.699 174.700 0.089 0.000 0.982 289 T CA -0.592 61.545 62.100 0.061 0.000 1.013 289 T CB 1.347 70.228 68.868 0.021 0.000 1.309 289 T HN 0.103 nan 8.240 nan 0.000 0.572 290 E N 0.032 120.275 120.200 0.072 0.000 2.347 290 E HA -0.034 4.316 4.350 0.001 0.000 0.196 290 E C 1.653 178.363 176.600 0.184 0.000 1.008 290 E CA 0.738 57.199 56.400 0.101 0.000 0.852 290 E CB -0.014 29.727 29.700 0.068 0.000 0.783 290 E HN 0.557 nan 8.360 nan 0.000 0.505 291 Q N -0.116 119.776 119.800 0.153 0.000 2.222 291 Q HA 0.226 4.567 4.340 0.001 0.000 0.206 291 Q C 0.621 176.867 176.000 0.409 0.000 0.877 291 Q CA 0.210 56.128 55.803 0.192 0.000 0.958 291 Q CB 1.113 29.849 28.738 -0.005 0.000 1.075 291 Q HN 0.230 nan 8.270 nan 0.000 0.483 292 G N 1.663 110.663 108.800 0.334 0.000 2.484 292 G HA2 -0.247 3.714 3.960 0.001 0.000 0.225 292 G HA3 -0.247 3.714 3.960 0.001 0.000 0.225 292 G C -1.066 174.002 174.900 0.281 0.000 1.250 292 G CA -0.587 44.694 45.100 0.301 0.000 0.926 292 G HN 0.232 nan 8.290 nan 0.000 0.581 293 L N 0.653 122.016 121.223 0.233 0.000 2.319 293 L HA 0.786 5.126 4.340 0.001 0.000 0.280 293 L C -0.071 176.963 176.870 0.274 0.000 1.099 293 L CA -0.506 54.440 54.840 0.176 0.000 0.828 293 L CB 0.885 42.991 42.059 0.078 0.000 1.150 293 L HN 0.710 nan 8.230 nan 0.000 0.442 294 I N 6.137 126.825 120.570 0.196 0.000 2.534 294 I HA 0.322 4.493 4.170 0.001 0.000 0.288 294 I C -1.048 175.136 176.117 0.110 0.000 1.077 294 I CA -0.450 60.960 61.300 0.183 0.000 1.051 294 I CB 2.253 40.322 38.000 0.114 0.000 1.234 294 I HN 0.318 nan 8.210 nan 0.000 0.425 295 V N 9.091 129.066 119.914 0.103 0.000 2.313 295 V HA 0.304 4.425 4.120 0.001 0.000 0.262 295 V C -2.126 174.009 176.094 0.069 0.000 1.011 295 V CA -1.145 61.200 62.300 0.076 0.000 0.858 295 V CB 0.887 32.748 31.823 0.063 0.000 1.104 295 V HN 0.560 nan 8.190 nan 0.000 0.456 296 P HA 0.296 nan 4.420 nan 0.000 0.274 296 P C -0.901 176.436 177.300 0.062 0.000 1.256 296 P CA -0.185 62.947 63.100 0.052 0.000 0.795 296 P CB 1.161 32.883 31.700 0.038 0.000 1.038 297 N N -1.768 116.969 118.700 0.062 0.000 2.262 297 N HA 0.416 5.156 4.740 0.001 0.000 0.295 297 N C -1.288 174.263 175.510 0.068 0.000 1.161 297 N CA -1.063 52.034 53.050 0.078 0.000 0.767 297 N CB 1.126 39.667 38.487 0.090 0.000 1.499 297 N HN -0.035 nan 8.380 nan 0.000 0.476 298 V N 1.457 121.420 119.914 0.081 0.000 2.408 298 V HA 0.218 4.338 4.120 0.001 0.000 0.267 298 V C 0.207 176.346 176.094 0.075 0.000 1.047 298 V CA -0.614 61.725 62.300 0.065 0.000 0.937 298 V CB 0.377 32.241 31.823 0.068 0.000 0.999 298 V HN 0.583 nan 8.190 nan 0.000 0.472 299 K N 4.041 124.474 120.400 0.054 0.000 2.326 299 K HA 0.176 4.497 4.320 0.001 0.000 0.275 299 K C 0.669 177.300 176.600 0.051 0.000 1.018 299 K CA -0.077 56.243 56.287 0.055 0.000 0.962 299 K CB 0.122 32.643 32.500 0.036 0.000 0.953 299 K HN 0.706 nan 8.250 nan 0.000 0.475 300 N N 0.824 119.557 118.700 0.056 0.000 2.714 300 N HA -0.170 4.570 4.740 0.001 0.000 0.252 300 N C 0.805 176.330 175.510 0.025 0.000 1.014 300 N CA 0.529 53.593 53.050 0.023 0.000 0.735 300 N CB -1.420 37.068 38.487 0.001 0.000 0.924 300 N HN 0.309 nan 8.380 nan 0.000 0.540 301 V N 0.466 120.427 119.914 0.078 0.000 2.546 301 V HA -0.299 3.821 4.120 0.001 0.000 0.254 301 V C 2.573 178.698 176.094 0.052 0.000 1.076 301 V CA 2.346 64.699 62.300 0.089 0.000 1.087 301 V CB -0.231 31.690 31.823 0.163 0.000 0.674 301 V HN 0.602 nan 8.190 nan 0.000 0.470 302 Q N 1.447 121.235 119.800 -0.020 0.000 2.364 302 Q HA -0.133 4.208 4.340 0.001 0.000 0.207 302 Q C 1.600 177.566 176.000 -0.057 0.000 0.970 302 Q CA 2.023 57.774 55.803 -0.088 0.000 0.888 302 Q CB -0.481 28.032 28.738 -0.375 0.000 0.951 302 Q HN 0.840 nan 8.270 nan 0.000 0.469 303 I N -3.072 117.474 120.570 -0.039 0.000 3.947 303 I HA 0.431 4.601 4.170 0.001 0.000 0.327 303 I C 0.040 176.151 176.117 -0.009 0.000 1.519 303 I CA -0.738 60.547 61.300 -0.025 0.000 1.122 303 I CB 0.457 38.439 38.000 -0.030 0.000 1.146 303 I HN -0.170 nan 8.210 nan 0.000 0.442 304 R N 1.700 122.199 120.500 -0.003 0.000 2.664 304 R HA 0.567 4.907 4.340 0.001 0.000 0.286 304 R C -0.029 176.270 176.300 -0.000 0.000 0.967 304 R CA -0.473 55.626 56.100 -0.000 0.000 0.933 304 R CB 2.325 32.623 30.300 -0.004 0.000 1.146 304 R HN 0.381 nan 8.270 nan 0.000 0.468 305 S N 0.829 116.532 115.700 0.006 0.000 2.693 305 S HA 0.266 4.736 4.470 0.001 0.000 0.276 305 S C 1.498 176.081 174.600 -0.027 0.000 1.192 305 S CA -0.785 57.419 58.200 0.007 0.000 0.994 305 S CB 0.762 63.991 63.200 0.048 0.000 1.012 305 S HN 0.612 nan 8.310 nan 0.000 0.550 306 I N 0.010 120.542 120.570 -0.063 0.000 2.248 306 I HA -0.154 4.016 4.170 0.001 0.000 0.248 306 I C 2.056 178.077 176.117 -0.160 0.000 1.107 306 I CA 1.642 62.828 61.300 -0.188 0.000 1.373 306 I CB -0.350 37.442 38.000 -0.347 0.000 1.055 306 I HN 0.736 nan 8.210 nan 0.000 0.418 307 F N 1.669 121.528 119.950 -0.152 0.000 2.163 307 F HA -0.131 4.396 4.527 0.001 0.000 0.297 307 F C 2.342 178.092 175.800 -0.084 0.000 1.094 307 F CA 1.476 59.407 58.000 -0.115 0.000 1.290 307 F CB -0.204 38.751 39.000 -0.077 0.000 1.017 307 F HN 0.005 nan 8.300 nan 0.000 0.483 308 E N 0.504 120.602 120.200 -0.169 0.000 2.150 308 E HA -0.175 4.176 4.350 0.001 0.000 0.193 308 E C 2.297 178.760 176.600 -0.228 0.000 0.985 308 E CA 1.553 57.819 56.400 -0.223 0.000 0.814 308 E CB -0.210 29.462 29.700 -0.047 0.000 0.752 308 E HN 0.490 nan 8.360 nan 0.000 0.466 309 I N 1.242 121.707 120.570 -0.174 0.000 2.202 309 I HA -0.257 3.913 4.170 0.001 0.000 0.242 309 I C 2.590 178.597 176.117 -0.182 0.000 1.091 309 I CA 0.933 62.154 61.300 -0.133 0.000 1.368 309 I CB -0.355 37.591 38.000 -0.090 0.000 1.058 309 I HN 0.076 nan 8.210 nan 0.000 0.410 310 A N 0.486 123.146 122.820 -0.266 0.000 1.908 310 A HA -0.227 4.093 4.320 0.001 0.000 0.218 310 A C 2.391 179.799 177.584 -0.294 0.000 1.181 310 A CA 2.583 54.460 52.037 -0.267 0.000 0.627 310 A CB -1.150 17.673 19.000 -0.295 0.000 0.818 310 A HN 0.406 nan 8.150 nan 0.000 0.445 311 T N -0.591 113.693 114.554 -0.449 0.000 2.708 311 T HA -0.137 4.213 4.350 0.001 0.000 0.266 311 T C 1.938 176.521 174.700 -0.195 0.000 1.037 311 T CA 1.746 63.624 62.100 -0.371 0.000 1.146 311 T CB -0.235 68.354 68.868 -0.465 0.000 0.865 311 T HN 0.619 nan 8.240 nan 0.000 0.435 312 E N 0.981 121.083 120.200 -0.162 0.000 2.106 312 E HA -0.007 4.343 4.350 0.001 0.000 0.192 312 E C 2.069 178.633 176.600 -0.061 0.000 0.984 312 E CA 0.841 57.188 56.400 -0.089 0.000 0.806 312 E CB -0.576 29.086 29.700 -0.064 0.000 0.750 312 E HN 0.410 nan 8.360 nan 0.000 0.458 313 L N 0.464 121.647 121.223 -0.066 0.000 1.994 313 L HA -0.213 4.127 4.340 0.001 0.000 0.208 313 L C 2.201 179.051 176.870 -0.033 0.000 1.071 313 L CA 1.804 56.624 54.840 -0.033 0.000 0.745 313 L CB -0.664 41.375 42.059 -0.033 0.000 0.892 313 L HN 0.309 nan 8.230 nan 0.000 0.431 314 N N -0.481 118.184 118.700 -0.059 0.000 2.094 314 N HA -0.279 4.462 4.740 0.001 0.000 0.191 314 N C 1.970 177.458 175.510 -0.037 0.000 1.023 314 N CA 1.286 54.308 53.050 -0.047 0.000 0.857 314 N CB -0.151 38.295 38.487 -0.068 0.000 1.013 314 N HN 0.286 nan 8.380 nan 0.000 0.426 315 R N 1.403 121.875 120.500 -0.046 0.000 2.062 315 R HA -0.059 4.281 4.340 0.001 0.000 0.231 315 R C 2.304 178.591 176.300 -0.021 0.000 1.136 315 R CA 0.937 57.017 56.100 -0.034 0.000 0.948 315 R CB -0.236 30.040 30.300 -0.039 0.000 0.845 315 R HN 0.188 nan 8.270 nan 0.000 0.430 316 L N 0.662 121.875 121.223 -0.016 0.000 2.042 316 L HA -0.249 4.091 4.340 0.001 0.000 0.210 316 L C 2.690 179.560 176.870 -0.000 0.000 1.076 316 L CA 1.654 56.492 54.840 -0.004 0.000 0.749 316 L CB -0.617 41.446 42.059 0.007 0.000 0.893 316 L HN 0.361 nan 8.230 nan 0.000 0.432 317 Q N 0.120 119.921 119.800 0.001 0.000 2.030 317 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 317 Q C 2.286 178.286 176.000 -0.000 0.000 0.986 317 Q CA 1.592 57.399 55.803 0.006 0.000 0.843 317 Q CB -0.120 28.624 28.738 0.010 0.000 0.904 317 Q HN 0.468 nan 8.270 nan 0.000 0.420 318 K N 0.211 120.607 120.400 -0.006 0.000 2.009 318 K HA -0.177 4.143 4.320 0.001 0.000 0.210 318 K C 2.090 178.682 176.600 -0.012 0.000 1.049 318 K CA 1.039 57.322 56.287 -0.008 0.000 0.929 318 K CB -0.231 32.262 32.500 -0.011 0.000 0.714 318 K HN 0.043 nan 8.250 nan 0.000 0.440 319 L N 0.851 122.065 121.223 -0.015 0.000 1.990 319 L HA -0.158 4.183 4.340 0.001 0.000 0.213 319 L C 2.467 179.322 176.870 -0.026 0.000 1.072 319 L CA 2.098 56.926 54.840 -0.020 0.000 0.755 319 L CB -1.503 40.544 42.059 -0.019 0.000 0.889 319 L HN 0.353 nan 8.230 nan 0.000 0.432 320 G N -1.359 107.430 108.800 -0.019 0.000 2.476 320 G HA2 -0.331 3.629 3.960 0.001 0.000 0.218 320 G HA3 -0.331 3.629 3.960 0.001 0.000 0.218 320 G C 1.681 176.566 174.900 -0.025 0.000 1.164 320 G CA 1.426 46.513 45.100 -0.022 0.000 0.768 320 G HN 0.552 nan 8.290 nan 0.000 0.560 321 S N 0.575 116.267 115.700 -0.013 0.000 2.428 321 S HA 0.325 4.795 4.470 0.001 0.000 0.230 321 S C 2.296 176.884 174.600 -0.019 0.000 1.014 321 S CA 1.157 59.351 58.200 -0.010 0.000 0.957 321 S CB -0.117 63.083 63.200 -0.000 0.000 0.784 321 S HN 0.606 nan 8.310 nan 0.000 0.499 322 A N 0.925 123.731 122.820 -0.023 0.000 2.251 322 A HA 0.573 4.894 4.320 0.001 0.000 0.209 322 A C 1.621 179.179 177.584 -0.043 0.000 1.187 322 A CA 0.340 52.360 52.037 -0.027 0.000 0.823 322 A CB -1.220 17.767 19.000 -0.022 0.000 0.846 322 A HN 1.469 nan 8.150 nan 0.000 0.486 323 G N -0.727 108.038 108.800 -0.059 0.000 2.273 323 G HA2 -0.229 3.731 3.960 0.001 0.000 0.280 323 G HA3 -0.229 3.731 3.960 0.001 0.000 0.280 323 G C 0.306 175.157 174.900 -0.082 0.000 1.047 323 G CA 0.529 45.575 45.100 -0.091 0.000 0.869 323 G HN 0.439 nan 8.290 nan 0.000 0.502 324 Q N -1.065 118.697 119.800 -0.063 0.000 2.139 324 Q HA 0.285 4.625 4.340 0.001 0.000 0.219 324 Q C 1.357 177.331 176.000 -0.043 0.000 0.805 324 Q CA -0.121 55.653 55.803 -0.049 0.000 1.024 324 Q CB 0.604 29.321 28.738 -0.035 0.000 1.163 324 Q HN 0.665 nan 8.270 nan 0.000 0.485 325 L N 2.104 123.296 121.223 -0.051 0.000 2.485 325 L HA 0.035 4.375 4.340 0.001 0.000 0.275 325 L C 0.993 177.845 176.870 -0.030 0.000 1.207 325 L CA 0.145 54.964 54.840 -0.036 0.000 0.855 325 L CB 0.326 42.365 42.059 -0.034 0.000 1.114 325 L HN 0.079 nan 8.230 nan 0.000 0.485 326 S N 0.570 116.261 115.700 -0.016 0.000 2.669 326 S HA 0.197 4.667 4.470 0.001 0.000 0.270 326 S C 1.032 175.631 174.600 -0.002 0.000 1.225 326 S CA -0.538 57.656 58.200 -0.010 0.000 0.991 326 S CB 1.427 64.624 63.200 -0.005 0.000 0.987 326 S HN 0.633 nan 8.310 nan 0.000 0.552 327 T N 1.737 116.293 114.554 0.003 0.000 2.684 327 T HA -0.163 4.187 4.350 0.001 0.000 0.267 327 T C 1.830 176.541 174.700 0.018 0.000 1.036 327 T CA 2.131 64.240 62.100 0.014 0.000 1.148 327 T CB -0.861 68.015 68.868 0.014 0.000 0.863 327 T HN 0.776 nan 8.240 nan 0.000 0.436 328 N N 1.222 119.931 118.700 0.015 0.000 2.061 328 N HA -0.149 4.591 4.740 0.001 0.000 0.193 328 N C 1.490 177.013 175.510 0.022 0.000 1.030 328 N CA 1.670 54.731 53.050 0.018 0.000 0.856 328 N CB -0.357 38.138 38.487 0.013 0.000 1.023 328 N HN 0.241 nan 8.380 nan 0.000 0.424 329 D N -0.564 119.846 120.400 0.017 0.000 2.190 329 D HA -0.136 4.505 4.640 0.001 0.000 0.200 329 D C 1.544 177.863 176.300 0.032 0.000 0.992 329 D CA 0.735 54.747 54.000 0.021 0.000 0.854 329 D CB -0.066 40.741 40.800 0.011 0.000 0.936 329 D HN 0.273 nan 8.370 nan 0.000 0.462 330 L N 0.550 121.793 121.223 0.033 0.000 2.249 330 L HA 0.185 4.526 4.340 0.001 0.000 0.207 330 L C 1.363 178.263 176.870 0.050 0.000 1.090 330 L CA 0.407 55.275 54.840 0.047 0.000 0.802 330 L CB -0.673 41.417 42.059 0.053 0.000 0.947 330 L HN 0.083 nan 8.230 nan 0.000 0.453 331 I N -2.976 117.620 120.570 0.043 0.000 3.021 331 I HA 0.538 4.708 4.170 0.001 0.000 0.303 331 I C 1.303 177.447 176.117 0.045 0.000 1.044 331 I CA 0.102 61.427 61.300 0.042 0.000 1.266 331 I CB 0.698 38.719 38.000 0.035 0.000 1.447 331 I HN 0.307 nan 8.210 nan 0.000 0.593 332 G N 2.448 111.275 108.800 0.044 0.000 2.143 332 G HA2 -0.184 3.777 3.960 0.001 0.000 0.249 332 G HA3 -0.184 3.777 3.960 0.001 0.000 0.249 332 G C 0.484 175.421 174.900 0.063 0.000 0.981 332 G CA -0.014 45.115 45.100 0.049 0.000 0.665 332 G HN 1.354 nan 8.290 nan 0.000 0.528 333 G N -0.687 108.152 108.800 0.065 0.000 2.544 333 G HA2 0.546 4.506 3.960 0.001 0.000 0.242 333 G HA3 0.546 4.506 3.960 0.001 0.000 0.242 333 G C 1.017 175.972 174.900 0.091 0.000 1.247 333 G CA 1.067 46.218 45.100 0.084 0.000 0.840 333 G HN 1.281 nan 8.290 nan 0.000 0.578 334 T N -2.102 112.531 114.554 0.131 0.000 2.986 334 T HA 0.401 4.751 4.350 0.001 0.000 0.264 334 T C -0.108 174.719 174.700 0.212 0.000 0.964 334 T CA -0.154 62.029 62.100 0.138 0.000 0.895 334 T CB 0.123 69.076 68.868 0.142 0.000 1.163 334 T HN 0.548 nan 8.240 nan 0.000 0.517 335 F N 1.001 120.962 119.950 0.018 0.000 2.690 335 F HA 0.518 5.045 4.527 0.000 0.000 0.311 335 F C -1.860 173.974 175.800 0.056 0.000 1.111 335 F CA -0.381 57.626 58.000 0.011 0.000 1.003 335 F CB 1.617 40.607 39.000 -0.017 0.000 1.283 335 F HN -0.057 nan 8.300 nan 0.000 0.442 336 T N 5.885 120.179 114.554 -0.434 0.000 2.876 336 T HA 0.726 5.076 4.350 0.001 0.000 0.289 336 T C -1.080 173.498 174.700 -0.204 0.000 1.014 336 T CA -0.609 61.381 62.100 -0.184 0.000 0.986 336 T CB 1.720 70.514 68.868 -0.124 0.000 1.021 336 T HN 0.493 nan 8.240 nan 0.000 0.458 337 L N 1.743 122.982 121.223 0.027 0.000 2.346 337 L HA 0.730 5.071 4.340 0.001 0.000 0.274 337 L C -0.011 176.884 176.870 0.041 0.000 1.007 337 L CA -0.863 54.012 54.840 0.058 0.000 0.818 337 L CB 2.122 44.317 42.059 0.227 0.000 1.284 337 L HN 0.559 nan 8.230 nan 0.000 0.424 338 S N 1.673 117.369 115.700 -0.006 0.000 2.707 338 S HA 0.278 4.748 4.470 0.001 0.000 0.312 338 S C -0.467 174.142 174.600 0.015 0.000 1.116 338 S CA -0.664 57.541 58.200 0.007 0.000 1.078 338 S CB 0.548 63.732 63.200 -0.027 0.000 0.997 338 S HN 0.582 nan 8.310 nan 0.000 0.477 339 N N 5.242 123.986 118.700 0.073 0.000 2.895 339 N HA 0.132 4.872 4.740 0.001 0.000 0.277 339 N C 1.401 176.942 175.510 0.053 0.000 1.185 339 N CA -0.509 52.599 53.050 0.097 0.000 1.106 339 N CB -0.367 38.229 38.487 0.182 0.000 1.422 339 N HN 0.828 nan 8.380 nan 0.000 0.521 340 I N -1.179 119.396 120.570 0.007 0.000 2.493 340 I HA 0.054 4.224 4.170 0.001 0.000 0.254 340 I C 1.712 177.830 176.117 0.002 0.000 1.160 340 I CA 0.977 62.275 61.300 -0.003 0.000 1.445 340 I CB -0.347 37.633 38.000 -0.032 0.000 1.086 340 I HN 0.253 nan 8.210 nan 0.000 0.433 341 G N 1.439 110.240 108.800 0.002 0.000 2.625 341 G HA2 -0.192 3.768 3.960 0.001 0.000 0.214 341 G HA3 -0.192 3.768 3.960 0.001 0.000 0.214 341 G C 1.700 176.621 174.900 0.035 0.000 1.132 341 G CA 0.786 45.886 45.100 0.000 0.000 0.782 341 G HN 0.626 nan 8.290 nan 0.000 0.538 342 S N -0.147 115.590 115.700 0.062 0.000 2.474 342 S HA 0.062 4.532 4.470 0.001 0.000 0.235 342 S C 1.981 176.608 174.600 0.044 0.000 0.997 342 S CA 0.845 59.088 58.200 0.070 0.000 0.949 342 S CB -0.115 63.135 63.200 0.084 0.000 0.766 342 S HN 0.391 nan 8.310 nan 0.000 0.517 343 I N 0.252 120.838 120.570 0.027 0.000 3.366 343 I HA 0.453 4.623 4.170 0.001 0.000 0.267 343 I C 1.326 177.444 176.117 0.003 0.000 1.149 343 I CA 0.419 61.729 61.300 0.017 0.000 1.436 343 I CB 0.405 38.413 38.000 0.014 0.000 1.379 343 I HN 0.485 nan 8.210 nan 0.000 0.460 344 G N -0.454 108.342 108.800 -0.007 0.000 2.430 344 G HA2 0.524 4.484 3.960 0.001 0.000 0.300 344 G HA3 0.524 4.484 3.960 0.001 0.000 0.300 344 G C -0.903 173.973 174.900 -0.039 0.000 1.330 344 G CA -0.089 44.998 45.100 -0.022 0.000 0.813 344 G HN 0.550 nan 8.290 nan 0.000 0.487 345 G N -2.362 106.406 108.800 -0.052 0.000 2.555 345 G HA2 0.491 4.452 3.960 0.001 0.000 0.686 345 G HA3 0.491 4.452 3.960 0.001 0.000 0.686 345 G C 0.345 175.176 174.900 -0.115 0.000 1.275 345 G CA 0.644 45.703 45.100 -0.069 0.000 0.871 345 G HN 2.091 nan 8.290 nan 0.000 0.603 346 T N -2.474 111.994 114.554 -0.142 0.000 3.409 346 T HA 0.518 4.868 4.350 0.001 0.000 0.188 346 T C 0.847 175.322 174.700 -0.374 0.000 0.929 346 T CA 0.643 62.570 62.100 -0.288 0.000 1.184 346 T CB 0.214 68.919 68.868 -0.271 0.000 1.570 346 T HN 0.778 nan 8.240 nan 0.000 0.367 347 Y N 1.987 122.227 120.300 -0.100 0.000 2.392 347 Y HA 0.776 5.327 4.550 0.001 0.000 0.323 347 Y C 0.659 176.493 175.900 -0.110 0.000 1.291 347 Y CA -0.398 57.630 58.100 -0.121 0.000 1.345 347 Y CB 0.995 39.385 38.460 -0.117 0.000 1.320 347 Y HN 0.861 nan 8.280 nan 0.000 0.518 348 A N 0.942 123.800 122.820 0.063 0.000 2.581 348 A HA 0.639 4.959 4.320 0.001 0.000 0.290 348 A C -1.581 175.987 177.584 -0.026 0.000 1.119 348 A CA -0.992 51.041 52.037 -0.007 0.000 0.670 348 A CB 1.859 20.832 19.000 -0.045 0.000 1.280 348 A HN 0.550 nan 8.150 nan 0.000 0.425 349 K N 1.835 122.212 120.400 -0.038 0.000 2.579 349 K HA 0.396 4.717 4.320 0.001 0.000 0.225 349 K C -2.633 173.948 176.600 -0.033 0.000 0.992 349 K CA -1.434 54.829 56.287 -0.040 0.000 1.018 349 K CB 0.992 33.462 32.500 -0.051 0.000 1.249 349 K HN 0.621 nan 8.250 nan 0.000 0.489 350 P HA 0.113 nan 4.420 nan 0.000 0.274 350 P C -0.374 176.955 177.300 0.048 0.000 1.231 350 P CA -0.511 62.582 63.100 -0.012 0.000 0.790 350 P CB 1.183 32.859 31.700 -0.040 0.000 0.951 351 V N 3.651 123.591 119.914 0.042 0.000 2.439 351 V HA 0.207 4.327 4.120 0.001 0.000 0.282 351 V C 0.940 177.138 176.094 0.173 0.000 1.039 351 V CA -0.676 61.698 62.300 0.123 0.000 0.913 351 V CB 0.778 32.612 31.823 0.019 0.000 0.983 351 V HN 0.398 nan 8.190 nan 0.000 0.460 352 I N 5.131 125.897 120.570 0.327 0.000 2.634 352 I HA 0.081 4.252 4.170 0.001 0.000 0.284 352 I C -0.333 175.811 176.117 0.045 0.000 1.124 352 I CA -0.171 61.152 61.300 0.038 0.000 1.417 352 I CB 0.511 38.396 38.000 -0.192 0.000 1.396 352 I HN 0.286 nan 8.210 nan 0.000 0.571 353 L N 8.855 130.074 121.223 -0.008 0.000 2.270 353 L HA 0.399 4.739 4.340 0.001 0.000 0.286 353 L C -2.138 174.726 176.870 -0.009 0.000 1.059 353 L CA -2.304 52.536 54.840 -0.001 0.000 0.839 353 L CB -0.096 41.959 42.059 -0.006 0.000 1.221 353 L HN 0.262 nan 8.230 nan 0.000 0.431 354 P HA 0.125 nan 4.420 nan 0.000 0.266 354 P C -1.937 175.362 177.300 -0.002 0.000 1.195 354 P CA -0.677 62.420 63.100 -0.006 0.000 0.768 354 P CB 0.000 31.701 31.700 0.002 0.000 0.838 355 P HA 0.153 nan 4.420 nan 0.000 0.254 355 P C -0.156 177.131 177.300 -0.023 0.000 1.494 355 P CA 0.089 63.181 63.100 -0.013 0.000 0.961 355 P CB 0.310 32.005 31.700 -0.009 0.000 1.493 356 E N -0.042 120.145 120.200 -0.022 0.000 2.391 356 E HA 0.137 4.487 4.350 0.001 0.000 0.255 356 E C 0.943 177.507 176.600 -0.061 0.000 1.187 356 E CA -0.277 56.105 56.400 -0.030 0.000 0.941 356 E CB 0.937 30.620 29.700 -0.029 0.000 1.010 356 E HN -0.062 nan 8.360 nan 0.000 0.458 357 V N -3.030 116.844 119.914 -0.067 0.000 3.556 357 V HA 0.585 4.705 4.120 0.001 0.000 0.287 357 V C 0.183 176.207 176.094 -0.117 0.000 1.422 357 V CA 0.245 62.487 62.300 -0.096 0.000 1.038 357 V CB 0.151 31.919 31.823 -0.092 0.000 0.850 357 V HN 0.560 nan 8.190 nan 0.000 0.437 358 A N 0.086 122.828 122.820 -0.130 0.000 2.606 358 A HA 0.902 5.222 4.320 0.001 0.000 0.293 358 A C -1.493 175.872 177.584 -0.364 0.000 1.082 358 A CA -0.469 51.462 52.037 -0.175 0.000 0.685 358 A CB 2.379 21.326 19.000 -0.088 0.000 1.284 358 A HN 0.614 nan 8.150 nan 0.000 0.408 359 I N 0.130 120.542 120.570 -0.262 0.000 2.775 359 I HA 0.690 4.861 4.170 0.001 0.000 0.295 359 I C -0.202 175.879 176.117 -0.060 0.000 1.287 359 I CA -0.355 60.764 61.300 -0.301 0.000 1.029 359 I CB 2.217 40.117 38.000 -0.166 0.000 1.282 359 I HN 0.987 nan 8.210 nan 0.000 0.426 360 G N 4.888 113.610 108.800 -0.130 0.000 2.452 360 G HA2 0.783 4.743 3.960 0.001 0.000 0.324 360 G HA3 0.783 4.743 3.960 0.001 0.000 0.324 360 G C -1.454 173.203 174.900 -0.405 0.000 1.214 360 G CA -0.536 44.290 45.100 -0.456 0.000 0.947 360 G HN 0.817 nan 8.290 nan 0.000 0.478 361 A N 1.716 124.271 122.820 -0.440 0.000 2.318 361 A HA 0.790 5.111 4.320 0.001 0.000 0.324 361 A C -0.532 176.846 177.584 -0.343 0.000 1.170 361 A CA -0.532 51.337 52.037 -0.280 0.000 0.810 361 A CB 0.917 19.810 19.000 -0.178 0.000 1.198 361 A HN 0.661 nan 8.150 nan 0.000 0.484 362 L N 2.687 123.769 121.223 -0.234 0.000 2.313 362 L HA 0.641 4.981 4.340 0.001 0.000 0.283 362 L C 0.984 177.761 176.870 -0.155 0.000 1.013 362 L CA -0.417 54.282 54.840 -0.234 0.000 0.816 362 L CB 1.778 43.726 42.059 -0.186 0.000 1.236 362 L HN 0.815 nan 8.230 nan 0.000 0.419 363 G N 1.155 109.837 108.800 -0.196 0.000 2.525 363 G HA2 0.403 4.363 3.960 0.001 0.000 0.287 363 G HA3 0.403 4.363 3.960 0.001 0.000 0.287 363 G C -0.405 174.419 174.900 -0.126 0.000 1.350 363 G CA -0.449 44.550 45.100 -0.170 0.000 1.039 363 G HN 0.444 nan 8.290 nan 0.000 0.513 364 T N 0.708 115.193 114.554 -0.115 0.000 2.870 364 T HA 0.221 4.571 4.350 0.001 0.000 0.300 364 T C 0.627 175.256 174.700 -0.118 0.000 0.989 364 T CA 0.234 62.282 62.100 -0.086 0.000 1.139 364 T CB 0.442 69.268 68.868 -0.070 0.000 0.920 364 T HN 0.227 nan 8.240 nan 0.000 0.537 365 I N 3.869 124.365 120.570 -0.124 0.000 2.517 365 I HA 0.247 4.417 4.170 0.001 0.000 0.285 365 I C 0.581 176.630 176.117 -0.114 0.000 1.106 365 I CA 0.229 61.434 61.300 -0.158 0.000 1.402 365 I CB 0.304 38.148 38.000 -0.259 0.000 1.399 365 I HN 0.388 nan 8.210 nan 0.000 0.535 366 K N 5.227 125.563 120.400 -0.108 0.000 2.464 366 K HA 0.713 5.033 4.320 0.001 0.000 0.253 366 K C -1.084 175.470 176.600 -0.077 0.000 0.933 366 K CA -0.778 55.460 56.287 -0.082 0.000 0.801 366 K CB 1.987 34.436 32.500 -0.086 0.000 1.271 366 K HN 0.628 nan 8.250 nan 0.000 0.430 367 A N 4.850 127.633 122.820 -0.060 0.000 2.404 367 A HA 0.472 4.793 4.320 0.001 0.000 0.273 367 A C -0.749 176.798 177.584 -0.061 0.000 1.144 367 A CA -0.229 51.774 52.037 -0.056 0.000 0.806 367 A CB -0.221 18.754 19.000 -0.043 0.000 1.080 367 A HN 0.617 nan 8.150 nan 0.000 0.509 368 L N 3.349 124.531 121.223 -0.069 0.000 2.371 368 L HA 0.470 4.811 4.340 0.001 0.000 0.262 368 L C -2.609 174.205 176.870 -0.093 0.000 1.006 368 L CA -2.353 52.439 54.840 -0.079 0.000 0.818 368 L CB 2.688 44.697 42.059 -0.084 0.000 1.354 368 L HN 0.380 nan 8.230 nan 0.000 0.415 369 P HA 0.322 nan 4.420 nan 0.000 0.282 369 P C -1.133 176.033 177.300 -0.224 0.000 1.274 369 P CA -0.381 62.630 63.100 -0.149 0.000 0.770 369 P CB 0.706 32.316 31.700 -0.151 0.000 0.867 370 R N 2.441 122.808 120.500 -0.222 0.000 2.771 370 R HA 0.493 4.833 4.340 0.001 0.000 0.274 370 R C -0.463 175.696 176.300 -0.235 0.000 0.987 370 R CA -0.930 55.013 56.100 -0.263 0.000 0.908 370 R CB 0.882 31.111 30.300 -0.118 0.000 1.213 370 R HN 0.290 nan 8.270 nan 0.000 0.468 371 F N 1.902 121.849 119.950 -0.005 0.000 2.471 371 F HA 0.137 4.665 4.527 0.001 0.000 0.353 371 F C 1.450 177.247 175.800 -0.005 0.000 1.113 371 F CA -0.362 57.636 58.000 -0.004 0.000 1.262 371 F CB 0.317 39.316 39.000 -0.001 0.000 1.146 371 F HN 0.466 nan 8.300 nan 0.000 0.578 372 N N 0.819 119.643 118.700 0.207 0.000 2.476 372 N HA 0.160 4.900 4.740 0.001 0.000 0.287 372 N C 0.454 176.019 175.510 0.092 0.000 1.262 372 N CA -0.577 52.539 53.050 0.110 0.000 0.980 372 N CB 0.145 38.673 38.487 0.067 0.000 1.163 372 N HN 0.560 nan 8.380 nan 0.000 0.592 373 E N -0.533 119.698 120.200 0.052 0.000 2.153 373 E HA -0.122 4.229 4.350 0.001 0.000 0.194 373 E C 1.077 177.684 176.600 0.011 0.000 0.988 373 E CA 1.227 57.644 56.400 0.028 0.000 0.811 373 E CB -0.085 29.628 29.700 0.022 0.000 0.746 373 E HN 0.526 nan 8.360 nan 0.000 0.466 374 K N -0.862 119.548 120.400 0.017 0.000 2.362 374 K HA -0.027 4.293 4.320 0.001 0.000 0.200 374 K C 1.024 177.613 176.600 -0.018 0.000 1.046 374 K CA 0.665 56.954 56.287 0.003 0.000 0.952 374 K CB 0.160 32.667 32.500 0.013 0.000 0.753 374 K HN 0.254 nan 8.250 nan 0.000 0.466 375 G N 1.651 110.443 108.800 -0.013 0.000 2.142 375 G HA2 -0.246 3.715 3.960 0.001 0.000 0.225 375 G HA3 -0.246 3.715 3.960 0.001 0.000 0.225 375 G C -0.671 174.225 174.900 -0.005 0.000 1.015 375 G CA -0.197 44.836 45.100 -0.111 0.000 0.716 375 G HN 0.339 nan 8.290 nan 0.000 0.508 376 E N -0.603 119.683 120.200 0.144 0.000 2.191 376 E HA 0.515 4.866 4.350 0.001 0.000 0.274 376 E C 0.291 177.060 176.600 0.281 0.000 0.948 376 E CA -1.020 55.490 56.400 0.183 0.000 0.802 376 E CB 2.347 32.103 29.700 0.092 0.000 1.137 376 E HN 0.081 nan 8.360 nan 0.000 0.397 377 V N 3.295 123.351 119.914 0.236 0.000 2.446 377 V HA 0.021 4.141 4.120 0.001 0.000 0.276 377 V C 0.395 176.503 176.094 0.024 0.000 1.030 377 V CA -0.288 62.058 62.300 0.078 0.000 1.033 377 V CB -0.854 30.977 31.823 0.014 0.000 0.993 377 V HN 0.804 nan 8.190 nan 0.000 0.477 378 C N 3.917 123.212 119.300 -0.008 0.000 2.771 378 C HA 0.682 5.142 4.460 0.001 0.000 0.333 378 C C -0.072 174.894 174.990 -0.040 0.000 1.267 378 C CA -1.464 57.548 59.018 -0.010 0.000 1.721 378 C CB 1.613 29.358 27.740 0.008 0.000 2.222 378 C HN 0.814 nan 8.230 nan 0.000 0.485 379 K N 1.567 121.949 120.400 -0.031 0.000 2.273 379 K HA 0.568 4.889 4.320 0.001 0.000 0.287 379 K C -0.222 176.355 176.600 -0.040 0.000 1.089 379 K CA 0.172 56.436 56.287 -0.038 0.000 0.909 379 K CB 0.513 32.996 32.500 -0.028 0.000 1.123 379 K HN 0.979 nan 8.250 nan 0.000 0.473 380 A N 4.388 127.176 122.820 -0.052 0.000 2.337 380 A HA 0.316 4.637 4.320 0.001 0.000 0.329 380 A C -0.723 176.826 177.584 -0.059 0.000 1.146 380 A CA -0.797 51.209 52.037 -0.052 0.000 0.800 380 A CB 1.059 20.026 19.000 -0.055 0.000 1.220 380 A HN 0.682 nan 8.150 nan 0.000 0.472 381 Q N 2.264 122.028 119.800 -0.060 0.000 2.406 381 Q HA 0.296 4.636 4.340 0.001 0.000 0.242 381 Q C -0.619 175.325 176.000 -0.093 0.000 1.036 381 Q CA 0.054 55.812 55.803 -0.076 0.000 0.904 381 Q CB 0.816 29.510 28.738 -0.074 0.000 1.244 381 Q HN 0.539 nan 8.270 nan 0.000 0.478 382 I N 2.753 123.264 120.570 -0.099 0.000 2.412 382 I HA 0.445 4.615 4.170 0.001 0.000 0.296 382 I C 0.107 176.143 176.117 -0.136 0.000 0.987 382 I CA -0.574 60.663 61.300 -0.106 0.000 1.180 382 I CB 1.441 39.384 38.000 -0.095 0.000 1.340 382 I HN 0.492 nan 8.210 nan 0.000 0.455 383 M N 5.608 125.123 119.600 -0.142 0.000 2.464 383 M HA 0.424 4.904 4.480 0.001 0.000 0.308 383 M C -1.205 174.974 176.300 -0.202 0.000 1.127 383 M CA -0.525 54.669 55.300 -0.178 0.000 0.913 383 M CB 2.351 34.845 32.600 -0.177 0.000 1.689 383 M HN 0.516 nan 8.290 nan 0.000 0.445 384 N N 1.387 119.908 118.700 -0.299 0.000 2.487 384 N HA 0.575 5.315 4.740 0.001 0.000 0.292 384 N C -1.477 173.850 175.510 -0.304 0.000 1.108 384 N CA -0.600 52.209 53.050 -0.401 0.000 0.956 384 N CB 2.422 40.360 38.487 -0.915 0.000 1.176 384 N HN 0.338 nan 8.380 nan 0.000 0.484 385 V N 0.873 120.657 119.914 -0.217 0.000 2.604 385 V HA 0.596 4.716 4.120 0.001 0.000 0.305 385 V C -1.106 174.787 176.094 -0.334 0.000 1.043 385 V CA -0.315 61.765 62.300 -0.366 0.000 0.888 385 V CB 1.764 33.332 31.823 -0.426 0.000 0.995 385 V HN 0.718 nan 8.190 nan 0.000 0.429 386 S N 5.944 121.354 115.700 -0.484 0.000 2.659 386 S HA 0.566 5.036 4.470 0.001 0.000 0.312 386 S C -1.361 172.977 174.600 -0.437 0.000 1.114 386 S CA -0.421 57.599 58.200 -0.301 0.000 1.063 386 S CB 0.921 64.051 63.200 -0.117 0.000 0.996 386 S HN 0.712 nan 8.310 nan 0.000 0.478 387 W N 1.647 122.944 121.300 -0.004 0.000 2.469 387 W HA 0.608 5.269 4.660 0.001 0.000 0.320 387 W C 0.283 176.783 176.519 -0.031 0.000 1.086 387 W CA -0.549 56.792 57.345 -0.006 0.000 1.211 387 W CB 1.241 30.759 29.460 0.097 0.000 1.298 387 W HN 0.390 nan 8.180 nan 0.000 0.525 388 S N 1.674 117.488 115.700 0.191 0.000 2.482 388 S HA 0.879 5.349 4.470 0.001 0.000 0.303 388 S C -0.609 174.028 174.600 0.061 0.000 1.091 388 S CA -0.711 57.559 58.200 0.116 0.000 1.057 388 S CB 1.496 64.788 63.200 0.153 0.000 1.031 388 S HN 0.534 nan 8.310 nan 0.000 0.485 389 A N 1.638 124.486 122.820 0.047 0.000 2.515 389 A HA 0.621 4.941 4.320 0.001 0.000 0.298 389 A C -1.337 176.217 177.584 -0.049 0.000 1.059 389 A CA -0.736 51.291 52.037 -0.016 0.000 0.698 389 A CB 1.132 20.144 19.000 0.020 0.000 1.289 389 A HN 0.645 nan 8.150 nan 0.000 0.404 390 D N 0.613 120.952 120.400 -0.102 0.000 2.344 390 D HA 0.075 4.716 4.640 0.001 0.000 0.253 390 D C 0.559 176.867 176.300 0.013 0.000 1.255 390 D CA 0.240 54.191 54.000 -0.081 0.000 0.894 390 D CB 0.317 41.059 40.800 -0.097 0.000 1.067 390 D HN 0.560 nan 8.370 nan 0.000 0.492 391 H N 4.420 123.485 119.070 -0.008 0.000 2.559 391 H HA 0.095 4.651 4.556 0.000 0.000 0.273 391 H C 1.368 176.667 175.328 -0.050 0.000 1.000 391 H CA 0.639 56.671 56.048 -0.026 0.000 1.195 391 H CB 0.409 30.177 29.762 0.010 0.000 1.368 391 H HN 0.469 nan 8.280 nan 0.000 0.592 392 R N -0.160 120.405 120.500 0.109 0.000 2.152 392 R HA -0.068 4.272 4.340 0.001 0.000 0.232 392 R C 1.646 177.966 176.300 0.033 0.000 1.117 392 R CA 1.832 57.957 56.100 0.041 0.000 0.981 392 R CB 0.147 30.453 30.300 0.011 0.000 0.870 392 R HN 0.438 nan 8.270 nan 0.000 0.451 393 I N -4.180 116.405 120.570 0.025 0.000 4.730 393 I HA 0.261 4.431 4.170 0.001 0.000 0.332 393 I C 0.207 176.311 176.117 -0.021 0.000 1.299 393 I CA -0.210 61.086 61.300 -0.006 0.000 1.294 393 I CB 0.741 38.714 38.000 -0.046 0.000 1.317 393 I HN -0.194 nan 8.210 nan 0.000 0.457 394 I N 4.033 124.577 120.570 -0.042 0.000 2.330 394 I HA 0.291 4.462 4.170 0.001 0.000 0.289 394 I C -0.765 175.188 176.117 -0.273 0.000 1.001 394 I CA -0.672 60.549 61.300 -0.132 0.000 1.193 394 I CB 0.962 38.870 38.000 -0.153 0.000 1.345 394 I HN 0.221 nan 8.210 nan 0.000 0.461 395 D N 4.423 124.684 120.400 -0.232 0.000 2.466 395 D HA 0.234 4.874 4.640 0.001 0.000 0.262 395 D C 1.278 177.284 176.300 -0.490 0.000 1.177 395 D CA -0.653 53.148 54.000 -0.332 0.000 1.035 395 D CB 0.884 41.629 40.800 -0.092 0.000 1.105 395 D HN 0.497 nan 8.370 nan 0.000 0.551 396 G N -0.909 107.560 108.800 -0.552 0.000 2.422 396 G HA2 -0.083 3.877 3.960 0.001 0.000 0.218 396 G HA3 -0.083 3.877 3.960 0.001 0.000 0.218 396 G C 1.381 176.135 174.900 -0.244 0.000 1.140 396 G CA 0.977 45.791 45.100 -0.477 0.000 0.775 396 G HN 0.624 nan 8.290 nan 0.000 0.545 397 A N 0.389 123.093 122.820 -0.195 0.000 1.897 397 A HA 0.047 4.367 4.320 0.001 0.000 0.215 397 A C 2.530 179.982 177.584 -0.219 0.000 1.181 397 A CA 2.281 54.227 52.037 -0.153 0.000 0.620 397 A CB -0.882 18.074 19.000 -0.073 0.000 0.821 397 A HN 0.263 nan 8.150 nan 0.000 0.443 398 T N -0.505 113.924 114.554 -0.207 0.000 2.684 398 T HA -0.169 4.181 4.350 0.001 0.000 0.267 398 T C 1.878 176.312 174.700 -0.444 0.000 1.036 398 T CA 1.759 63.699 62.100 -0.267 0.000 1.148 398 T CB -0.643 68.146 68.868 -0.132 0.000 0.863 398 T HN 0.302 nan 8.240 nan 0.000 0.436 399 V N 0.702 120.392 119.914 -0.373 0.000 2.548 399 V HA -0.086 4.035 4.120 0.001 0.000 0.249 399 V C 2.518 178.265 176.094 -0.579 0.000 1.055 399 V CA 2.306 64.363 62.300 -0.405 0.000 1.065 399 V CB -0.434 31.262 31.823 -0.213 0.000 0.681 399 V HN 0.521 nan 8.190 nan 0.000 0.462 400 S N -0.316 114.957 115.700 -0.712 0.000 2.371 400 S HA -0.122 4.349 4.470 0.001 0.000 0.224 400 S C 2.130 176.482 174.600 -0.413 0.000 1.029 400 S CA 1.405 59.077 58.200 -0.881 0.000 0.978 400 S CB -0.326 62.506 63.200 -0.615 0.000 0.833 400 S HN 0.695 nan 8.310 nan 0.000 0.466 401 R N -0.466 119.785 120.500 -0.414 0.000 2.075 401 R HA -0.017 4.323 4.340 0.001 0.000 0.232 401 R C 2.129 178.094 176.300 -0.558 0.000 1.126 401 R CA 1.632 57.501 56.100 -0.385 0.000 0.963 401 R CB -0.622 29.463 30.300 -0.358 0.000 0.858 401 R HN 0.549 nan 8.270 nan 0.000 0.435 402 F N 1.360 120.628 119.950 -1.137 0.000 2.065 402 F HA -0.287 4.240 4.527 0.001 0.000 0.298 402 F C 2.568 178.189 175.800 -0.298 0.000 1.112 402 F CA 2.015 59.546 58.000 -0.782 0.000 1.212 402 F CB -0.761 37.765 39.000 -0.790 0.000 0.975 402 F HN -0.082 nan 8.300 nan 0.000 0.476 403 S N 0.427 115.858 115.700 -0.448 0.000 2.374 403 S HA -0.261 4.210 4.470 0.001 0.000 0.227 403 S C 1.914 176.588 174.600 0.123 0.000 1.037 403 S CA 1.959 60.083 58.200 -0.127 0.000 1.024 403 S CB -0.624 62.737 63.200 0.269 0.000 0.861 403 S HN 0.574 nan 8.310 nan 0.000 0.456 404 N N 1.032 119.757 118.700 0.042 0.000 2.188 404 N HA -0.012 4.728 4.740 0.001 0.000 0.184 404 N C 1.559 177.095 175.510 0.044 0.000 1.018 404 N CA 0.940 54.045 53.050 0.091 0.000 0.858 404 N CB -0.680 37.844 38.487 0.063 0.000 0.989 404 N HN 0.372 nan 8.380 nan 0.000 0.426 405 L N -0.335 120.878 121.223 -0.017 0.000 2.005 405 L HA -0.038 4.302 4.340 0.001 0.000 0.207 405 L C 2.136 178.991 176.870 -0.025 0.000 1.072 405 L CA 1.472 56.277 54.840 -0.059 0.000 0.744 405 L CB -1.023 41.075 42.059 0.065 0.000 0.895 405 L HN 0.264 nan 8.230 nan 0.000 0.433 406 W N 1.182 122.370 121.300 -0.186 0.000 2.304 406 W HA -0.335 4.326 4.660 0.001 0.000 0.315 406 W C 2.710 179.299 176.519 0.116 0.000 1.233 406 W CA 3.010 60.346 57.345 -0.014 0.000 1.261 406 W CB -0.245 29.038 29.460 -0.296 0.000 1.150 406 W HN 0.224 nan 8.180 nan 0.000 0.494 407 K N 0.203 120.709 120.400 0.176 0.000 2.148 407 K HA -0.170 4.151 4.320 0.001 0.000 0.204 407 K C 2.172 178.737 176.600 -0.057 0.000 1.050 407 K CA 1.902 58.198 56.287 0.015 0.000 0.942 407 K CB -0.481 32.153 32.500 0.223 0.000 0.724 407 K HN 0.285 nan 8.250 nan 0.000 0.446 408 S N -0.381 115.300 115.700 -0.031 0.000 2.387 408 S HA -0.130 4.340 4.470 0.001 0.000 0.226 408 S C 1.838 176.398 174.600 -0.067 0.000 1.026 408 S CA 0.491 58.664 58.200 -0.045 0.000 0.972 408 S CB -0.594 62.646 63.200 0.067 0.000 0.814 408 S HN 0.308 nan 8.310 nan 0.000 0.477 409 Y N 1.917 122.240 120.300 0.038 0.000 2.274 409 Y HA 0.153 4.703 4.550 0.000 0.000 0.290 409 Y C 2.168 178.008 175.900 -0.099 0.000 1.145 409 Y CA 0.337 58.449 58.100 0.019 0.000 1.203 409 Y CB -0.497 37.987 38.460 0.040 0.000 0.984 409 Y HN 0.261 nan 8.280 nan 0.000 0.533 410 L N -1.041 120.157 121.223 -0.043 0.000 2.249 410 L HA -0.042 4.298 4.340 0.001 0.000 0.207 410 L C 2.010 178.805 176.870 -0.125 0.000 1.090 410 L CA 0.736 55.507 54.840 -0.115 0.000 0.802 410 L CB -0.253 41.631 42.059 -0.292 0.000 0.947 410 L HN 0.158 nan 8.230 nan 0.000 0.453 411 E N 0.358 120.467 120.200 -0.152 0.000 2.158 411 E HA -0.024 4.326 4.350 0.001 0.000 0.191 411 E C 0.173 176.638 176.600 -0.225 0.000 0.982 411 E CA 0.562 56.866 56.400 -0.159 0.000 0.823 411 E CB 0.181 29.799 29.700 -0.137 0.000 0.766 411 E HN 0.450 nan 8.360 nan 0.000 0.468 412 N N 1.300 119.790 118.700 -0.350 0.000 2.918 412 N HA 0.134 4.874 4.740 0.001 0.000 0.270 412 N C -2.357 172.955 175.510 -0.329 0.000 1.536 412 N CA -1.062 51.646 53.050 -0.569 0.000 0.877 412 N CB 1.364 38.926 38.487 -1.541 0.000 1.190 412 N HN -0.019 nan 8.380 nan 0.000 0.492 413 P HA -0.076 nan 4.420 nan 0.000 0.225 413 P C 1.342 178.701 177.300 0.098 0.000 1.148 413 P CA 0.662 63.777 63.100 0.024 0.000 0.779 413 P CB 0.400 32.102 31.700 0.003 0.000 0.780 414 A N -0.860 121.999 122.820 0.066 0.000 1.940 414 A HA -0.218 4.102 4.320 0.001 0.000 0.219 414 A C 1.821 179.605 177.584 0.334 0.000 1.176 414 A CA 1.367 53.502 52.037 0.164 0.000 0.631 414 A CB -1.696 17.395 19.000 0.151 0.000 0.814 414 A HN 0.052 nan 8.150 nan 0.000 0.446 415 F N -0.334 119.703 119.950 0.146 0.000 2.161 415 F HA -0.171 4.356 4.527 0.001 0.000 0.300 415 F C 2.462 178.439 175.800 0.296 0.000 1.089 415 F CA 0.954 59.083 58.000 0.216 0.000 1.282 415 F CB -0.960 38.170 39.000 0.217 0.000 1.010 415 F HN 0.185 nan 8.300 nan 0.000 0.485 416 M N -1.014 118.840 119.600 0.423 0.000 2.175 416 M HA -0.212 4.268 4.480 0.001 0.000 0.264 416 M C 2.375 178.738 176.300 0.105 0.000 1.063 416 M CA 1.202 56.581 55.300 0.132 0.000 1.119 416 M CB -0.551 32.072 32.600 0.038 0.000 1.377 416 M HN 0.137 nan 8.290 nan 0.000 0.415 417 L N 0.317 121.623 121.223 0.138 0.000 2.191 417 L HA -0.218 4.122 4.340 0.001 0.000 0.212 417 L C 2.290 179.213 176.870 0.088 0.000 1.103 417 L CA 0.976 55.876 54.840 0.099 0.000 0.769 417 L CB -0.270 41.852 42.059 0.105 0.000 0.908 417 L HN 0.390 nan 8.230 nan 0.000 0.438 418 L N -0.495 120.796 121.223 0.114 0.000 2.046 418 L HA -0.249 4.092 4.340 0.001 0.000 0.208 418 L C 1.349 178.255 176.870 0.060 0.000 1.077 418 L CA 1.711 56.601 54.840 0.083 0.000 0.747 418 L CB -0.187 41.922 42.059 0.083 0.000 0.896 418 L HN 0.371 nan 8.230 nan 0.000 0.432 419 D N -0.710 119.728 120.400 0.064 0.000 2.398 419 D HA 0.203 4.843 4.640 0.001 0.000 0.210 419 D C 0.484 176.799 176.300 0.025 0.000 1.094 419 D CA 0.003 54.029 54.000 0.043 0.000 0.839 419 D CB 0.651 41.484 40.800 0.055 0.000 0.963 419 D HN 0.247 nan 8.370 nan 0.000 0.506 420 L N 1.119 122.355 121.223 0.023 0.000 2.395 420 L HA 0.288 4.628 4.340 0.001 0.000 0.269 420 L C 0.746 177.625 176.870 0.015 0.000 1.133 420 L CA -0.047 54.800 54.840 0.013 0.000 0.812 420 L CB 0.877 42.944 42.059 0.012 0.000 1.125 420 L HN -0.329 nan 8.230 nan 0.000 0.452 421 K N 0.000 120.406 120.400 0.009 0.000 2.780 421 K HA 0.000 4.320 4.320 0.001 0.000 0.191 421 K CA 0.000 56.292 56.287 0.008 0.000 0.838 421 K CB 0.000 32.502 32.500 0.004 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543