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 2ii5_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 0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.003 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 0.918 121.316 120.400 -0.003 0.000 2.352 189 K HA 0.515 4.835 4.320 0.000 0.000 0.240 189 K C -1.589 175.009 176.600 -0.003 0.000 1.017 189 K CA -0.812 55.473 56.287 -0.003 0.000 0.851 189 K CB 1.569 34.068 32.500 -0.002 0.000 1.261 189 K HN -0.040 nan 8.250 nan 0.000 0.451 190 D N 1.674 122.072 120.400 -0.003 0.000 2.348 190 D HA 0.115 4.755 4.640 0.000 0.000 0.253 190 D C -0.060 176.238 176.300 -0.003 0.000 1.161 190 D CA 0.240 54.237 54.000 -0.004 0.000 0.876 190 D CB 0.630 41.427 40.800 -0.004 0.000 1.160 190 D HN 0.132 nan 8.370 nan 0.000 0.459 191 R N 1.312 121.809 120.500 -0.004 0.000 2.346 191 R HA 0.399 4.739 4.340 0.000 0.000 0.311 191 R C -0.649 175.649 176.300 -0.003 0.000 0.983 191 R CA -0.433 55.665 56.100 -0.003 0.000 0.880 191 R CB 0.886 31.184 30.300 -0.004 0.000 1.100 191 R HN 0.301 nan 8.270 nan 0.000 0.453 192 T N 3.419 117.972 114.554 -0.001 0.000 2.859 192 T HA 0.376 4.726 4.350 0.000 0.000 0.281 192 T C -0.842 173.859 174.700 0.002 0.000 1.005 192 T CA -0.716 61.383 62.100 -0.001 0.000 1.025 192 T CB 1.532 70.400 68.868 0.000 0.000 0.977 192 T HN 0.515 nan 8.240 nan 0.000 0.458 193 E N 1.842 122.043 120.200 0.002 0.000 2.331 193 E HA 0.386 4.736 4.350 0.000 0.000 0.275 193 E C -2.623 173.984 176.600 0.012 0.000 0.895 193 E CA -1.958 54.447 56.400 0.007 0.000 0.753 193 E CB 1.524 31.227 29.700 0.005 0.000 1.216 193 E HN 0.384 nan 8.360 nan 0.000 0.434 194 P HA 0.025 nan 4.420 nan 0.000 0.264 194 P C -0.775 176.550 177.300 0.042 0.000 1.193 194 P CA -0.217 62.900 63.100 0.028 0.000 0.763 194 P CB 0.381 32.100 31.700 0.032 0.000 0.810 195 V N 4.323 124.263 119.914 0.044 0.000 2.439 195 V HA 0.121 4.241 4.120 0.000 0.000 0.271 195 V C 0.655 176.806 176.094 0.095 0.000 1.040 195 V CA 0.356 62.701 62.300 0.074 0.000 1.002 195 V CB -0.216 31.644 31.823 0.061 0.000 1.000 195 V HN 0.512 nan 8.190 nan 0.000 0.477 196 K N 3.414 123.902 120.400 0.145 0.000 2.385 196 K HA 0.688 5.008 4.320 0.000 0.000 0.248 196 K C 0.838 177.498 176.600 0.099 0.000 0.955 196 K CA 0.255 56.605 56.287 0.105 0.000 0.816 196 K CB 1.896 34.452 32.500 0.093 0.000 1.250 196 K HN 0.735 nan 8.250 nan 0.000 0.434 197 G N 2.777 111.603 108.800 0.044 0.000 2.629 197 G HA2 -0.406 3.554 3.960 0.000 0.000 0.313 197 G HA3 -0.406 3.554 3.960 0.000 0.000 0.313 197 G C 0.661 175.558 174.900 -0.005 0.000 1.217 197 G CA 0.784 45.892 45.100 0.013 0.000 0.994 197 G HN 0.684 nan 8.290 nan 0.000 0.549 198 F N 1.377 121.232 119.950 -0.158 0.000 2.293 198 F HA 0.029 4.556 4.527 0.001 0.000 0.300 198 F C 2.744 178.450 175.800 -0.157 0.000 1.086 198 F CA 2.185 60.078 58.000 -0.177 0.000 1.375 198 F CB -0.057 38.802 39.000 -0.235 0.000 1.045 198 F HN 0.528 nan 8.300 nan 0.000 0.516 199 H N -0.799 118.418 119.070 0.245 0.000 2.518 199 H HA -0.106 4.450 4.556 0.000 0.000 0.289 199 H C 2.012 177.395 175.328 0.092 0.000 1.051 199 H CA 0.848 56.988 56.048 0.153 0.000 1.280 199 H CB -0.050 29.768 29.762 0.092 0.000 1.380 199 H HN 0.191 nan 8.280 nan 0.000 0.566 200 K N 0.510 120.986 120.400 0.127 0.000 2.097 200 K HA -0.070 4.250 4.320 0.000 0.000 0.205 200 K C 2.455 179.069 176.600 0.024 0.000 1.050 200 K CA 0.782 57.101 56.287 0.053 0.000 0.938 200 K CB -0.038 32.464 32.500 0.003 0.000 0.718 200 K HN 0.280 nan 8.250 nan 0.000 0.442 201 A N 1.408 124.224 122.820 -0.007 0.000 1.908 201 A HA -0.208 4.112 4.320 0.000 0.000 0.218 201 A C 2.106 179.717 177.584 0.045 0.000 1.181 201 A CA 1.480 53.504 52.037 -0.022 0.000 0.627 201 A CB -0.412 18.533 19.000 -0.093 0.000 0.818 201 A HN 0.254 nan 8.150 nan 0.000 0.445 202 M N -0.443 119.217 119.600 0.100 0.000 2.067 202 M HA -0.150 4.330 4.480 0.000 0.000 0.260 202 M C 2.058 178.393 176.300 0.059 0.000 1.069 202 M CA 1.904 57.260 55.300 0.092 0.000 1.117 202 M CB -0.330 32.342 32.600 0.120 0.000 1.334 202 M HN 0.261 nan 8.290 nan 0.000 0.407 203 V N 0.994 120.943 119.914 0.057 0.000 2.277 203 V HA -0.397 3.723 4.120 0.000 0.000 0.253 203 V C 2.256 178.365 176.094 0.025 0.000 1.067 203 V CA 2.592 64.914 62.300 0.036 0.000 1.047 203 V CB -1.147 30.698 31.823 0.036 0.000 0.649 203 V HN 0.571 nan 8.190 nan 0.000 0.447 204 K N -0.623 119.790 120.400 0.021 0.000 2.076 204 K HA -0.126 4.194 4.320 0.000 0.000 0.204 204 K C 2.187 178.796 176.600 0.015 0.000 1.051 204 K CA 1.687 57.980 56.287 0.011 0.000 0.949 204 K CB -0.308 32.191 32.500 -0.001 0.000 0.726 204 K HN 0.455 nan 8.250 nan 0.000 0.443 205 T N 1.504 116.070 114.554 0.021 0.000 2.708 205 T HA -0.099 4.251 4.350 0.000 0.000 0.266 205 T C 1.798 176.515 174.700 0.029 0.000 1.037 205 T CA 1.436 63.552 62.100 0.026 0.000 1.146 205 T CB -0.037 68.852 68.868 0.035 0.000 0.865 205 T HN 0.184 nan 8.240 nan 0.000 0.435 206 M N 1.054 120.671 119.600 0.028 0.000 2.200 206 M HA 0.065 4.545 4.480 0.000 0.000 0.265 206 M C 2.621 178.930 176.300 0.016 0.000 1.066 206 M CA 0.994 56.307 55.300 0.022 0.000 1.127 206 M CB -1.302 31.307 32.600 0.015 0.000 1.379 206 M HN 0.128 nan 8.290 nan 0.000 0.420 207 S N 1.144 116.852 115.700 0.015 0.000 2.383 207 S HA -0.080 4.391 4.470 0.000 0.000 0.229 207 S C 2.037 176.648 174.600 0.018 0.000 1.030 207 S CA 1.360 59.567 58.200 0.012 0.000 1.002 207 S CB -0.281 62.925 63.200 0.010 0.000 0.829 207 S HN 0.572 nan 8.310 nan 0.000 0.467 208 A N 1.021 123.853 122.820 0.021 0.000 2.014 208 A HA 0.281 4.601 4.320 0.000 0.000 0.218 208 A C 2.186 179.793 177.584 0.039 0.000 1.163 208 A CA 1.315 53.366 52.037 0.024 0.000 0.652 208 A CB -0.684 18.328 19.000 0.019 0.000 0.808 208 A HN 0.495 nan 8.150 nan 0.000 0.449 209 A N -0.347 122.503 122.820 0.050 0.000 2.168 209 A HA 0.172 4.492 4.320 0.000 0.000 0.215 209 A C 1.880 179.525 177.584 0.101 0.000 1.152 209 A CA 0.738 52.832 52.037 0.094 0.000 0.716 209 A CB -0.558 18.511 19.000 0.116 0.000 0.794 209 A HN 0.474 nan 8.150 nan 0.000 0.465 210 L N -0.818 120.435 121.223 0.049 0.000 2.187 210 L HA -0.185 4.155 4.340 0.000 0.000 0.213 210 L C 2.080 178.985 176.870 0.058 0.000 1.100 210 L CA 1.350 56.213 54.840 0.038 0.000 0.765 210 L CB -0.337 41.732 42.059 0.016 0.000 0.904 210 L HN 0.331 nan 8.230 nan 0.000 0.437 211 K N 0.028 120.462 120.400 0.057 0.000 2.504 211 K HA 0.108 4.428 4.320 0.000 0.000 0.195 211 K C 0.285 176.924 176.600 0.064 0.000 1.036 211 K CA 0.432 56.748 56.287 0.049 0.000 0.984 211 K CB 0.133 32.652 32.500 0.031 0.000 0.788 211 K HN 0.277 nan 8.250 nan 0.000 0.488 212 I N 3.053 123.688 120.570 0.107 0.000 2.330 212 I HA 0.171 4.341 4.170 0.000 0.000 0.289 212 I C -2.384 173.851 176.117 0.198 0.000 1.001 212 I CA -2.728 58.630 61.300 0.096 0.000 1.193 212 I CB 1.454 39.481 38.000 0.046 0.000 1.345 212 I HN -0.236 nan 8.210 nan 0.000 0.461 213 P HA 0.128 nan 4.420 nan 0.000 0.274 213 P C -0.820 176.608 177.300 0.213 0.000 1.291 213 P CA -0.078 63.129 63.100 0.178 0.000 0.815 213 P CB -0.039 31.730 31.700 0.114 0.000 0.897 214 H N 2.734 121.868 119.070 0.107 0.000 2.690 214 H HA 0.310 4.866 4.556 0.000 0.000 0.314 214 H C -0.433 175.027 175.328 0.220 0.000 1.069 214 H CA 0.254 56.379 56.048 0.128 0.000 1.436 214 H CB 0.023 29.825 29.762 0.066 0.000 1.462 214 H HN 0.307 nan 8.280 nan 0.000 0.511 215 F N 2.688 122.741 119.950 0.171 0.000 2.427 215 F HA 0.543 5.070 4.527 0.000 0.000 0.346 215 F C 0.307 176.209 175.800 0.170 0.000 1.120 215 F CA -0.916 57.203 58.000 0.198 0.000 1.033 215 F CB 1.128 40.288 39.000 0.266 0.000 1.126 215 F HN 0.536 nan 8.300 nan 0.000 0.462 216 G N 5.122 113.652 108.800 -0.450 0.000 2.348 216 G HA2 0.400 4.360 3.960 0.000 0.000 0.312 216 G HA3 0.400 4.360 3.960 0.000 0.000 0.312 216 G C -2.366 172.161 174.900 -0.622 0.000 1.126 216 G CA -0.431 44.452 45.100 -0.362 0.000 0.865 216 G HN 0.770 nan 8.290 nan 0.000 0.474 217 Y N 1.482 121.558 120.300 -0.373 0.000 2.421 217 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 217 Y C -0.505 175.401 175.900 0.010 0.000 0.996 217 Y CA -1.226 56.738 58.100 -0.227 0.000 1.046 217 Y CB 1.339 39.763 38.460 -0.061 0.000 1.226 217 Y HN 0.651 nan 8.280 nan 0.000 0.445 218 C N 4.589 123.535 119.300 -0.590 0.000 2.719 218 C HA 0.767 5.227 4.460 0.000 0.000 0.327 218 C C -0.760 173.996 174.990 -0.392 0.000 1.238 218 C CA -0.404 58.410 59.018 -0.340 0.000 1.727 218 C CB 1.769 29.294 27.740 -0.360 0.000 2.256 218 C HN 0.930 nan 8.230 nan 0.000 0.489 219 D N -0.615 119.782 120.400 -0.005 0.000 2.677 219 D HA 0.438 5.078 4.640 0.000 0.000 0.298 219 D C -1.538 174.861 176.300 0.164 0.000 1.250 219 D CA -0.295 53.745 54.000 0.066 0.000 0.888 219 D CB 1.702 42.588 40.800 0.144 0.000 1.397 219 D HN 0.804 nan 8.370 nan 0.000 0.461 220 E N -0.420 119.848 120.200 0.113 0.000 2.238 220 E HA 0.603 4.954 4.350 0.000 0.000 0.267 220 E C -1.348 175.285 176.600 0.053 0.000 0.887 220 E CA -1.003 55.423 56.400 0.043 0.000 0.769 220 E CB 2.473 32.181 29.700 0.014 0.000 1.187 220 E HN 0.095 nan 8.360 nan 0.000 0.416 221 V N 1.830 121.754 119.914 0.015 0.000 2.540 221 V HA 0.317 4.437 4.120 0.000 0.000 0.302 221 V C -1.322 174.746 176.094 -0.043 0.000 1.035 221 V CA -0.742 61.562 62.300 0.008 0.000 0.873 221 V CB 1.777 33.612 31.823 0.020 0.000 0.992 221 V HN 0.881 nan 8.190 nan 0.000 0.428 222 D N 5.497 125.871 120.400 -0.044 0.000 2.411 222 D HA 0.240 4.881 4.640 0.000 0.000 0.225 222 D C 0.441 176.699 176.300 -0.071 0.000 1.156 222 D CA 0.051 54.017 54.000 -0.055 0.000 0.874 222 D CB 1.079 41.853 40.800 -0.042 0.000 1.034 222 D HN 0.641 nan 8.370 nan 0.000 0.502 223 L N 3.445 124.622 121.223 -0.077 0.000 2.741 223 L HA 0.051 4.392 4.340 0.000 0.000 0.237 223 L C 1.709 178.545 176.870 -0.057 0.000 1.178 223 L CA -0.034 54.761 54.840 -0.075 0.000 0.973 223 L CB 0.113 42.114 42.059 -0.098 0.000 1.255 223 L HN 0.340 nan 8.230 nan 0.000 0.498 224 T N -0.725 113.796 114.554 -0.055 0.000 2.674 224 T HA -0.178 4.172 4.350 0.000 0.000 0.265 224 T C 1.769 176.446 174.700 -0.039 0.000 1.039 224 T CA 1.192 63.268 62.100 -0.040 0.000 1.150 224 T CB 0.065 68.910 68.868 -0.038 0.000 0.864 224 T HN 0.236 nan 8.240 nan 0.000 0.427 225 E N 0.828 120.994 120.200 -0.056 0.000 2.110 225 E HA -0.046 4.304 4.350 0.000 0.000 0.193 225 E C 2.206 178.758 176.600 -0.079 0.000 0.988 225 E CA 0.459 56.821 56.400 -0.064 0.000 0.804 225 E CB -0.411 29.240 29.700 -0.082 0.000 0.745 225 E HN 0.268 nan 8.360 nan 0.000 0.458 226 L N 0.718 121.889 121.223 -0.087 0.000 2.046 226 L HA -0.149 4.191 4.340 0.000 0.000 0.208 226 L C 2.357 179.196 176.870 -0.050 0.000 1.077 226 L CA 1.190 55.955 54.840 -0.125 0.000 0.747 226 L CB -0.744 41.260 42.059 -0.091 0.000 0.896 226 L HN -0.004 nan 8.230 nan 0.000 0.432 227 V N 0.426 120.378 119.914 0.063 0.000 2.295 227 V HA -0.322 3.798 4.120 0.000 0.000 0.246 227 V C 2.653 178.761 176.094 0.023 0.000 1.049 227 V CA 2.131 64.522 62.300 0.152 0.000 1.024 227 V CB -0.654 31.246 31.823 0.130 0.000 0.648 227 V HN 0.492 nan 8.190 nan 0.000 0.447 228 K N -0.136 120.256 120.400 -0.014 0.000 2.009 228 K HA -0.226 4.094 4.320 0.000 0.000 0.210 228 K C 2.183 178.750 176.600 -0.056 0.000 1.049 228 K CA 1.830 58.099 56.287 -0.030 0.000 0.929 228 K CB -0.347 32.137 32.500 -0.028 0.000 0.714 228 K HN 0.290 nan 8.250 nan 0.000 0.440 229 L N 1.642 122.811 121.223 -0.089 0.000 1.990 229 L HA -0.223 4.117 4.340 0.000 0.000 0.213 229 L C 2.776 179.562 176.870 -0.140 0.000 1.072 229 L CA 1.964 56.734 54.840 -0.117 0.000 0.755 229 L CB -0.493 41.453 42.059 -0.188 0.000 0.889 229 L HN 0.250 nan 8.230 nan 0.000 0.432 230 R N -0.702 119.653 120.500 -0.243 0.000 2.096 230 R HA -0.210 4.130 4.340 0.000 0.000 0.240 230 R C 2.176 178.408 176.300 -0.114 0.000 1.139 230 R CA 1.747 57.705 56.100 -0.237 0.000 0.952 230 R CB -0.209 29.811 30.300 -0.467 0.000 0.854 230 R HN 0.387 nan 8.270 nan 0.000 0.436 231 E N 0.622 120.769 120.200 -0.088 0.000 2.097 231 E HA -0.235 4.115 4.350 0.000 0.000 0.196 231 E C 1.891 178.473 176.600 -0.031 0.000 1.000 231 E CA 1.563 57.933 56.400 -0.050 0.000 0.804 231 E CB -0.184 29.495 29.700 -0.034 0.000 0.740 231 E HN 0.542 nan 8.360 nan 0.000 0.454 232 E N 0.238 120.422 120.200 -0.025 0.000 2.077 232 E HA -0.121 4.229 4.350 0.000 0.000 0.193 232 E C 2.089 178.694 176.600 0.008 0.000 0.989 232 E CA 0.808 57.203 56.400 -0.009 0.000 0.800 232 E CB -0.039 29.656 29.700 -0.007 0.000 0.746 232 E HN 0.206 nan 8.360 nan 0.000 0.452 233 L N 0.373 121.610 121.223 0.025 0.000 2.509 233 L HA 0.030 4.371 4.340 0.000 0.000 0.222 233 L C 2.106 179.011 176.870 0.058 0.000 1.123 233 L CA 0.087 54.961 54.840 0.056 0.000 0.856 233 L CB -0.145 41.985 42.059 0.119 0.000 0.985 233 L HN -0.050 nan 8.230 nan 0.000 0.456 234 K N 1.075 121.495 120.400 0.034 0.000 2.020 234 K HA -0.160 4.160 4.320 0.000 0.000 0.212 234 K C -0.285 176.361 176.600 0.076 0.000 1.050 234 K CA 1.758 58.068 56.287 0.038 0.000 0.929 234 K CB -1.256 31.238 32.500 -0.009 0.000 0.714 234 K HN 0.293 nan 8.250 nan 0.000 0.443 235 P HA -0.129 nan 4.420 nan 0.000 0.217 235 P C 1.606 178.973 177.300 0.111 0.000 1.150 235 P CA 1.152 64.295 63.100 0.071 0.000 0.832 235 P CB -0.158 31.553 31.700 0.018 0.000 0.787 236 I N 0.035 120.641 120.570 0.061 0.000 2.315 236 I HA -0.157 4.014 4.170 0.000 0.000 0.248 236 I C 2.407 178.538 176.117 0.024 0.000 1.117 236 I CA 1.610 62.924 61.300 0.023 0.000 1.404 236 I CB -1.663 36.328 38.000 -0.015 0.000 1.071 236 I HN -0.063 nan 8.210 nan 0.000 0.419 237 A N 0.254 123.122 122.820 0.080 0.000 1.970 237 A HA -0.170 4.150 4.320 0.000 0.000 0.216 237 A C 2.234 179.907 177.584 0.148 0.000 1.170 237 A CA 0.623 52.736 52.037 0.127 0.000 0.645 237 A CB -0.771 18.334 19.000 0.175 0.000 0.816 237 A HN 0.367 nan 8.150 nan 0.000 0.447 238 F N 1.112 121.078 119.950 0.026 0.000 2.084 238 F HA -0.017 4.510 4.527 0.000 0.000 0.296 238 F C 2.525 178.332 175.800 0.013 0.000 1.111 238 F CA 1.298 59.309 58.000 0.019 0.000 1.224 238 F CB -0.426 38.578 39.000 0.006 0.000 0.991 238 F HN 0.252 nan 8.300 nan 0.000 0.471 239 A N 0.995 123.917 122.820 0.170 0.000 1.903 239 A HA -0.275 4.045 4.320 0.000 0.000 0.219 239 A C 2.231 179.769 177.584 -0.077 0.000 1.191 239 A CA 2.079 54.138 52.037 0.037 0.000 0.638 239 A CB -0.893 18.142 19.000 0.058 0.000 0.823 239 A HN 0.501 nan 8.150 nan 0.000 0.451 240 R N -1.394 119.069 120.500 -0.061 0.000 2.323 240 R HA 0.123 4.463 4.340 0.000 0.000 0.198 240 R C 1.341 177.635 176.300 -0.010 0.000 0.988 240 R CA 0.644 56.708 56.100 -0.060 0.000 1.041 240 R CB -0.268 29.945 30.300 -0.146 0.000 0.926 240 R HN 0.847 nan 8.270 nan 0.000 0.476 241 G N 0.674 109.411 108.800 -0.106 0.000 2.175 241 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 241 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 241 G C 0.113 174.976 174.900 -0.063 0.000 0.982 241 G CA -0.334 44.683 45.100 -0.138 0.000 0.641 241 G HN 0.137 nan 8.290 nan 0.000 0.527 242 I N 0.879 121.474 120.570 0.043 0.000 2.437 242 I HA 0.408 4.578 4.170 0.000 0.000 0.298 242 I C 0.514 176.671 176.117 0.068 0.000 0.984 242 I CA -1.102 60.235 61.300 0.061 0.000 1.214 242 I CB 1.527 39.610 38.000 0.138 0.000 1.365 242 I HN 0.031 nan 8.210 nan 0.000 0.469 243 K N 4.818 125.242 120.400 0.040 0.000 2.227 243 K HA 0.395 4.715 4.320 0.000 0.000 0.280 243 K C -0.738 175.874 176.600 0.020 0.000 1.041 243 K CA -0.660 55.661 56.287 0.057 0.000 0.905 243 K CB 1.314 33.841 32.500 0.046 0.000 1.068 243 K HN 0.241 nan 8.250 nan 0.000 0.470 244 L N 3.386 124.622 121.223 0.022 0.000 2.264 244 L HA 0.186 4.527 4.340 0.000 0.000 0.287 244 L C 0.077 176.901 176.870 -0.077 0.000 1.039 244 L CA 0.194 55.025 54.840 -0.014 0.000 0.829 244 L CB 0.747 42.830 42.059 0.040 0.000 1.211 244 L HN 0.768 nan 8.230 nan 0.000 0.427 245 S N 3.463 119.108 115.700 -0.092 0.000 2.647 245 S HA 0.420 4.890 4.470 0.000 0.000 0.284 245 S C 0.994 175.477 174.600 -0.196 0.000 1.134 245 S CA -0.286 57.827 58.200 -0.144 0.000 1.027 245 S CB 0.281 63.471 63.200 -0.017 0.000 1.180 245 S HN 0.410 nan 8.310 nan 0.000 0.521 246 F N 0.240 120.154 119.950 -0.061 0.000 2.335 246 F HA 0.162 4.689 4.527 0.000 0.000 0.296 246 F C 2.570 178.005 175.800 -0.609 0.000 1.091 246 F CA 0.368 58.184 58.000 -0.307 0.000 1.399 246 F CB -0.450 38.218 39.000 -0.554 0.000 1.067 246 F HN 0.282 nan 8.300 nan 0.000 0.520 247 M N 0.228 119.725 119.600 -0.172 0.000 2.089 247 M HA -0.185 4.295 4.480 0.000 0.000 0.257 247 M C -0.469 175.824 176.300 -0.011 0.000 1.071 247 M CA 2.115 57.404 55.300 -0.020 0.000 1.096 247 M CB -2.372 30.305 32.600 0.129 0.000 1.330 247 M HN -0.033 nan 8.290 nan 0.000 0.403 248 P HA -0.150 nan 4.420 nan 0.000 0.216 248 P C 1.383 178.528 177.300 -0.257 0.000 1.150 248 P CA 1.363 64.315 63.100 -0.248 0.000 0.843 248 P CB -0.238 31.176 31.700 -0.476 0.000 0.787 249 F N -2.493 117.406 119.950 -0.086 0.000 2.163 249 F HA -0.081 4.446 4.527 0.000 0.000 0.297 249 F C 2.106 178.015 175.800 0.182 0.000 1.094 249 F CA 0.948 58.938 58.000 -0.016 0.000 1.290 249 F CB -1.353 37.598 39.000 -0.081 0.000 1.017 249 F HN -0.170 nan 8.300 nan 0.000 0.483 250 F N 0.099 120.281 119.950 0.387 0.000 2.126 250 F HA -0.169 4.358 4.527 0.000 0.000 0.299 250 F C 2.160 178.280 175.800 0.533 0.000 1.096 250 F CA 0.723 59.005 58.000 0.470 0.000 1.255 250 F CB -1.557 37.767 39.000 0.540 0.000 0.997 250 F HN -0.072 nan 8.300 nan 0.000 0.479 251 L N -0.074 121.477 121.223 0.547 0.000 2.046 251 L HA -0.186 4.154 4.340 0.000 0.000 0.208 251 L C 2.413 179.476 176.870 0.322 0.000 1.077 251 L CA 1.656 56.739 54.840 0.406 0.000 0.747 251 L CB -0.954 41.261 42.059 0.261 0.000 0.896 251 L HN -0.033 nan 8.230 nan 0.000 0.432 252 K N -0.375 120.163 120.400 0.229 0.000 2.103 252 K HA 0.010 4.330 4.320 0.000 0.000 0.204 252 K C 2.041 178.733 176.600 0.153 0.000 1.052 252 K CA 1.265 57.639 56.287 0.145 0.000 0.945 252 K CB -0.337 32.193 32.500 0.051 0.000 0.722 252 K HN 0.214 nan 8.250 nan 0.000 0.443 253 A N 0.625 123.577 122.820 0.220 0.000 1.873 253 A HA -0.033 4.287 4.320 0.000 0.000 0.215 253 A C 2.371 180.247 177.584 0.487 0.000 1.186 253 A CA 1.939 54.105 52.037 0.216 0.000 0.616 253 A CB -1.118 17.930 19.000 0.078 0.000 0.823 253 A HN 0.378 nan 8.150 nan 0.000 0.442 254 A N -0.659 122.587 122.820 0.710 0.000 1.892 254 A HA -0.184 4.136 4.320 0.000 0.000 0.218 254 A C 2.512 180.275 177.584 0.297 0.000 1.188 254 A CA 2.451 54.857 52.037 0.615 0.000 0.631 254 A CB -1.165 18.180 19.000 0.576 0.000 0.822 254 A HN 0.579 nan 8.150 nan 0.000 0.447 255 S N -0.507 115.322 115.700 0.215 0.000 2.353 255 S HA -0.140 4.330 4.470 0.000 0.000 0.222 255 S C 1.959 176.701 174.600 0.238 0.000 1.035 255 S CA 1.574 59.872 58.200 0.163 0.000 1.025 255 S CB -0.562 62.825 63.200 0.310 0.000 0.902 255 S HN 0.474 nan 8.310 nan 0.000 0.440 256 L N 0.788 122.129 121.223 0.198 0.000 2.081 256 L HA -0.119 4.221 4.340 0.000 0.000 0.212 256 L C 2.735 179.800 176.870 0.325 0.000 1.080 256 L CA 1.348 56.291 54.840 0.172 0.000 0.754 256 L CB -1.006 40.982 42.059 -0.118 0.000 0.893 256 L HN 0.516 nan 8.230 nan 0.000 0.433 257 G N -0.201 108.836 108.800 0.394 0.000 2.408 257 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 257 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 257 G C 1.563 176.765 174.900 0.503 0.000 1.150 257 G CA 0.334 45.710 45.100 0.460 0.000 0.776 257 G HN 0.282 nan 8.290 nan 0.000 0.542 258 L N 0.114 121.507 121.223 0.284 0.000 2.376 258 L HA 0.118 4.458 4.340 0.000 0.000 0.219 258 L C 2.637 179.588 176.870 0.135 0.000 1.133 258 L CA 0.021 54.879 54.840 0.030 0.000 0.816 258 L CB -0.229 41.522 42.059 -0.513 0.000 0.933 258 L HN 0.181 nan 8.230 nan 0.000 0.449 259 L N -0.717 120.638 121.223 0.221 0.000 2.093 259 L HA -0.181 4.159 4.340 0.000 0.000 0.208 259 L C 2.698 179.583 176.870 0.026 0.000 1.085 259 L CA 1.085 56.020 54.840 0.159 0.000 0.755 259 L CB -0.450 41.694 42.059 0.141 0.000 0.904 259 L HN 0.376 nan 8.230 nan 0.000 0.435 260 Q N -0.494 119.290 119.800 -0.026 0.000 2.212 260 Q HA -0.011 4.329 4.340 0.000 0.000 0.199 260 Q C 0.199 175.793 176.000 -0.677 0.000 0.950 260 Q CA 1.006 56.598 55.803 -0.351 0.000 0.863 260 Q CB 0.153 28.623 28.738 -0.447 0.000 0.944 260 Q HN 0.399 nan 8.270 nan 0.000 0.465 261 F N 1.887 121.893 119.950 0.093 0.000 2.471 261 F HA 0.291 4.818 4.527 0.000 0.000 0.318 261 F C -1.650 174.148 175.800 -0.003 0.000 1.308 261 F CA -2.286 55.736 58.000 0.037 0.000 1.162 261 F CB 1.110 40.127 39.000 0.028 0.000 1.383 261 F HN -0.068 nan 8.300 nan 0.000 0.552 262 P HA -0.137 nan 4.420 nan 0.000 0.226 262 P C 1.927 179.365 177.300 0.231 0.000 1.153 262 P CA 1.080 64.276 63.100 0.160 0.000 0.777 262 P CB 0.604 32.395 31.700 0.151 0.000 0.794 263 I N -0.652 120.075 120.570 0.261 0.000 2.700 263 I HA -0.170 4.000 4.170 0.000 0.000 0.261 263 I C 1.878 177.952 176.117 -0.072 0.000 1.219 263 I CA 0.875 62.243 61.300 0.114 0.000 1.463 263 I CB -0.108 37.976 38.000 0.139 0.000 1.092 263 I HN -0.144 nan 8.210 nan 0.000 0.452 264 L N -0.010 121.158 121.223 -0.092 0.000 2.492 264 L HA -0.036 4.304 4.340 0.000 0.000 0.223 264 L C 0.698 177.520 176.870 -0.080 0.000 1.132 264 L CA 0.436 55.171 54.840 -0.174 0.000 0.850 264 L CB -0.354 41.440 42.059 -0.441 0.000 0.966 264 L HN 0.195 nan 8.230 nan 0.000 0.454 265 N N 0.746 119.395 118.700 -0.085 0.000 3.040 265 N HA 0.461 5.201 4.740 0.000 0.000 0.305 265 N C -0.711 174.797 175.510 -0.005 0.000 1.611 265 N CA -0.063 52.970 53.050 -0.029 0.000 1.049 265 N CB 0.528 38.965 38.487 -0.083 0.000 1.342 265 N HN 0.145 nan 8.380 nan 0.000 0.497 266 A N -0.307 122.475 122.820 -0.064 0.000 2.569 266 A HA 0.844 5.164 4.320 0.000 0.000 0.290 266 A C -0.778 176.738 177.584 -0.114 0.000 1.136 266 A CA -0.592 51.354 52.037 -0.152 0.000 0.710 266 A CB 1.336 20.087 19.000 -0.415 0.000 1.303 266 A HN 0.241 nan 8.150 nan 0.000 0.413 267 S N -1.283 114.345 115.700 -0.120 0.000 2.671 267 S HA 0.820 5.290 4.470 0.000 0.000 0.299 267 S C -0.546 173.992 174.600 -0.103 0.000 1.116 267 S CA -0.148 58.000 58.200 -0.086 0.000 0.912 267 S CB 1.743 64.917 63.200 -0.043 0.000 1.130 267 S HN 1.735 nan 8.310 nan 0.000 0.501 268 V N -0.614 119.256 119.914 -0.073 0.000 2.962 268 V HA 0.721 4.841 4.120 0.000 0.000 0.313 268 V C -0.660 175.413 176.094 -0.036 0.000 1.099 268 V CA -1.152 61.111 62.300 -0.062 0.000 0.971 268 V CB 1.574 33.358 31.823 -0.064 0.000 1.028 268 V HN 0.875 nan 8.190 nan 0.000 0.430 269 D N 1.155 121.539 120.400 -0.026 0.000 2.376 269 D HA 0.184 4.824 4.640 0.000 0.000 0.281 269 D C 1.125 177.418 176.300 -0.011 0.000 1.215 269 D CA 0.260 54.251 54.000 -0.015 0.000 1.062 269 D CB 0.249 41.044 40.800 -0.010 0.000 1.124 269 D HN 0.661 nan 8.370 nan 0.000 0.550 270 E N -0.491 119.705 120.200 -0.006 0.000 2.023 270 E HA -0.179 4.171 4.350 0.000 0.000 0.196 270 E C 0.593 177.192 176.600 -0.003 0.000 1.003 270 E CA 1.689 58.087 56.400 -0.003 0.000 0.809 270 E CB -0.353 29.346 29.700 -0.001 0.000 0.755 270 E HN 0.487 nan 8.360 nan 0.000 0.449 271 N N -1.453 117.245 118.700 -0.003 0.000 2.321 271 N HA 0.142 4.882 4.740 0.000 0.000 0.242 271 N C -0.986 174.522 175.510 -0.004 0.000 1.141 271 N CA 0.383 53.432 53.050 -0.002 0.000 0.864 271 N CB 0.591 39.078 38.487 0.000 0.000 1.100 271 N HN 0.188 nan 8.380 nan 0.000 0.510 272 C N 1.052 120.346 119.300 -0.010 0.000 4.454 272 C HA -0.160 4.300 4.460 0.000 0.000 0.301 272 C C 1.757 176.740 174.990 -0.011 0.000 1.366 272 C CA 0.269 59.278 59.018 -0.016 0.000 2.016 272 C CB -1.662 26.069 27.740 -0.014 0.000 1.253 272 C HN 0.514 nan 8.230 nan 0.000 0.770 273 Q N 0.020 119.815 119.800 -0.008 0.000 2.163 273 Q HA 0.123 4.464 4.340 0.000 0.000 0.198 273 Q C 0.774 176.772 176.000 -0.003 0.000 0.954 273 Q CA 1.189 56.990 55.803 -0.003 0.000 0.851 273 Q CB 0.100 28.837 28.738 -0.001 0.000 0.928 273 Q HN 0.860 nan 8.270 nan 0.000 0.459 274 N N -0.090 118.604 118.700 -0.009 0.000 2.264 274 N HA 0.374 5.114 4.740 0.000 0.000 0.288 274 N C -1.330 174.162 175.510 -0.030 0.000 1.094 274 N CA -0.359 52.686 53.050 -0.008 0.000 0.817 274 N CB 2.651 41.139 38.487 0.003 0.000 1.604 274 N HN 0.015 nan 8.380 nan 0.000 0.473 275 I N 0.739 121.287 120.570 -0.038 0.000 2.404 275 I HA 0.328 4.499 4.170 0.000 0.000 0.293 275 I C -0.642 175.425 176.117 -0.083 0.000 0.992 275 I CA -0.240 60.992 61.300 -0.114 0.000 1.149 275 I CB 1.272 39.143 38.000 -0.216 0.000 1.315 275 I HN 0.329 nan 8.210 nan 0.000 0.446 276 T N 7.000 121.493 114.554 -0.101 0.000 2.770 276 T HA 0.365 4.715 4.350 0.000 0.000 0.297 276 T C -0.732 173.913 174.700 -0.091 0.000 0.997 276 T CA -0.051 62.035 62.100 -0.024 0.000 0.949 276 T CB -0.034 68.835 68.868 0.003 0.000 0.941 276 T HN 0.276 nan 8.240 nan 0.000 0.457 277 Y N 3.212 123.518 120.300 0.011 0.000 2.465 277 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 277 Y C 1.232 177.148 175.900 0.026 0.000 1.102 277 Y CA -0.238 57.871 58.100 0.016 0.000 1.358 277 Y CB 0.544 39.011 38.460 0.012 0.000 1.213 277 Y HN 0.216 nan 8.280 nan 0.000 0.525 278 K N 2.944 123.442 120.400 0.163 0.000 2.213 278 K HA 0.480 4.800 4.320 0.000 0.000 0.270 278 K C 0.473 177.160 176.600 0.145 0.000 1.002 278 K CA -0.227 56.136 56.287 0.127 0.000 0.868 278 K CB 1.864 34.422 32.500 0.098 0.000 1.093 278 K HN 0.774 nan 8.250 nan 0.000 0.454 279 A N 2.837 125.717 122.820 0.100 0.000 1.898 279 A HA -0.058 4.263 4.320 0.000 0.000 0.216 279 A C 0.899 178.506 177.584 0.038 0.000 1.181 279 A CA 1.081 53.154 52.037 0.061 0.000 0.620 279 A CB -0.037 18.976 19.000 0.022 0.000 0.819 279 A HN 0.611 nan 8.150 nan 0.000 0.442 280 S N 0.342 116.077 115.700 0.058 0.000 2.528 280 S HA 0.237 4.707 4.470 0.000 0.000 0.277 280 S C -0.374 174.339 174.600 0.188 0.000 1.297 280 S CA -0.238 57.992 58.200 0.051 0.000 1.052 280 S CB -0.060 63.172 63.200 0.053 0.000 0.917 280 S HN 0.549 nan 8.310 nan 0.000 0.492 281 H N 3.113 122.206 119.070 0.039 0.000 2.914 281 H HA 0.161 4.717 4.556 0.000 0.000 0.264 281 H C -0.207 175.163 175.328 0.069 0.000 1.433 281 H CA -0.384 55.691 56.048 0.045 0.000 1.342 281 H CB -0.220 29.561 29.762 0.032 0.000 1.582 281 H HN 0.585 nan 8.280 nan 0.000 0.525 282 N N 4.611 123.431 118.700 0.200 0.000 2.645 282 N HA 0.185 4.925 4.740 0.000 0.000 0.233 282 N C -0.553 175.063 175.510 0.178 0.000 1.058 282 N CA -0.266 52.877 53.050 0.154 0.000 0.942 282 N CB 1.163 39.718 38.487 0.114 0.000 1.210 282 N HN 0.403 nan 8.380 nan 0.000 0.512 283 I N 1.547 122.232 120.570 0.193 0.000 2.315 283 I HA 0.224 4.394 4.170 0.000 0.000 0.291 283 I C 1.191 177.425 176.117 0.196 0.000 1.006 283 I CA -0.636 60.813 61.300 0.249 0.000 1.265 283 I CB 1.038 39.217 38.000 0.298 0.000 1.387 283 I HN 0.411 nan 8.210 nan 0.000 0.475 284 G N 7.420 116.326 108.800 0.176 0.000 2.467 284 G HA2 0.472 4.432 3.960 0.000 0.000 0.257 284 G HA3 0.472 4.432 3.960 0.000 0.000 0.257 284 G C -0.315 174.657 174.900 0.121 0.000 1.227 284 G CA -0.396 44.775 45.100 0.119 0.000 0.835 284 G HN 0.432 nan 8.290 nan 0.000 0.556 285 I N 1.510 122.139 120.570 0.098 0.000 2.410 285 I HA 0.367 4.537 4.170 0.000 0.000 0.286 285 I C 0.628 176.786 176.117 0.069 0.000 1.009 285 I CA -1.146 60.211 61.300 0.096 0.000 1.111 285 I CB 0.880 38.937 38.000 0.094 0.000 1.262 285 I HN 0.540 nan 8.210 nan 0.000 0.443 286 A N 8.144 130.999 122.820 0.058 0.000 2.440 286 A HA 0.749 5.069 4.320 0.000 0.000 0.251 286 A C -0.072 177.537 177.584 0.041 0.000 1.089 286 A CA -0.054 52.008 52.037 0.043 0.000 0.779 286 A CB 0.485 19.501 19.000 0.028 0.000 1.022 286 A HN 0.775 nan 8.150 nan 0.000 0.492 287 M N 1.764 121.385 119.600 0.035 0.000 2.501 287 M HA 0.338 4.818 4.480 0.000 0.000 0.293 287 M C -1.534 174.776 176.300 0.016 0.000 1.192 287 M CA -0.621 54.694 55.300 0.025 0.000 0.886 287 M CB 2.536 35.147 32.600 0.019 0.000 1.710 287 M HN 0.574 nan 8.290 nan 0.000 0.457 288 D N 1.425 121.831 120.400 0.010 0.000 2.192 288 D HA 0.563 5.203 4.640 0.000 0.000 0.246 288 D C -0.698 175.594 176.300 -0.014 0.000 1.042 288 D CA -0.004 53.997 54.000 0.002 0.000 0.847 288 D CB 2.153 42.958 40.800 0.008 0.000 1.186 288 D HN 0.450 nan 8.370 nan 0.000 0.461 289 T N 0.494 115.027 114.554 -0.034 0.000 2.910 289 T HA 0.170 4.520 4.350 0.000 0.000 0.287 289 T C 1.154 175.830 174.700 -0.040 0.000 1.050 289 T CA -0.637 61.428 62.100 -0.059 0.000 1.011 289 T CB 1.635 70.426 68.868 -0.128 0.000 1.195 289 T HN 0.233 nan 8.240 nan 0.000 0.540 290 E N 0.202 120.377 120.200 -0.040 0.000 2.401 290 E HA -0.148 4.202 4.350 0.000 0.000 0.199 290 E C 1.155 177.780 176.600 0.042 0.000 1.023 290 E CA 1.000 57.399 56.400 -0.001 0.000 0.859 290 E CB 0.023 29.719 29.700 -0.007 0.000 0.780 290 E HN 0.508 nan 8.360 nan 0.000 0.523 291 Q N -0.344 119.418 119.800 -0.064 0.000 2.219 291 Q HA 0.285 4.625 4.340 0.000 0.000 0.209 291 Q C 0.723 176.675 176.000 -0.080 0.000 0.854 291 Q CA 0.135 55.843 55.803 -0.159 0.000 0.960 291 Q CB 1.518 29.959 28.738 -0.495 0.000 1.116 291 Q HN 0.213 nan 8.270 nan 0.000 0.500 292 G N 1.430 110.242 108.800 0.019 0.000 2.445 292 G HA2 -0.216 3.745 3.960 0.000 0.000 0.212 292 G HA3 -0.216 3.745 3.960 0.000 0.000 0.212 292 G C -1.466 173.446 174.900 0.020 0.000 1.217 292 G CA -0.624 44.525 45.100 0.082 0.000 1.002 292 G HN 0.168 nan 8.290 nan 0.000 0.574 293 L N 0.708 121.979 121.223 0.080 0.000 2.313 293 L HA 0.830 5.170 4.340 0.000 0.000 0.282 293 L C -0.105 176.821 176.870 0.094 0.000 1.092 293 L CA -0.323 54.561 54.840 0.073 0.000 0.831 293 L CB 0.736 42.844 42.059 0.083 0.000 1.159 293 L HN 0.717 nan 8.230 nan 0.000 0.442 294 I N 4.635 125.237 120.570 0.054 0.000 2.545 294 I HA 0.486 4.656 4.170 0.000 0.000 0.292 294 I C -1.062 175.092 176.117 0.061 0.000 1.040 294 I CA -0.336 61.006 61.300 0.070 0.000 1.068 294 I CB 2.176 40.186 38.000 0.016 0.000 1.251 294 I HN 0.301 nan 8.210 nan 0.000 0.424 295 V N 8.737 128.695 119.914 0.072 0.000 2.383 295 V HA 0.390 4.510 4.120 0.000 0.000 0.264 295 V C -2.262 173.871 176.094 0.065 0.000 1.001 295 V CA -1.031 61.306 62.300 0.062 0.000 0.828 295 V CB 0.610 32.467 31.823 0.057 0.000 1.069 295 V HN 0.579 nan 8.190 nan 0.000 0.451 296 P HA 0.414 nan 4.420 nan 0.000 0.278 296 P C -1.065 176.274 177.300 0.065 0.000 1.266 296 P CA -0.395 62.740 63.100 0.058 0.000 0.807 296 P CB 1.502 33.231 31.700 0.048 0.000 1.094 297 N N -1.560 117.180 118.700 0.066 0.000 2.265 297 N HA 0.406 5.146 4.740 0.000 0.000 0.300 297 N C -1.107 174.445 175.510 0.070 0.000 1.148 297 N CA -1.053 52.046 53.050 0.081 0.000 0.772 297 N CB 1.135 39.678 38.487 0.094 0.000 1.434 297 N HN -0.041 nan 8.380 nan 0.000 0.481 298 V N 1.540 121.502 119.914 0.079 0.000 2.470 298 V HA 0.142 4.262 4.120 0.000 0.000 0.276 298 V C 0.339 176.476 176.094 0.072 0.000 1.040 298 V CA -0.419 61.918 62.300 0.062 0.000 1.008 298 V CB 0.246 32.108 31.823 0.065 0.000 0.990 298 V HN 0.598 nan 8.190 nan 0.000 0.477 299 K N 4.144 124.576 120.400 0.052 0.000 2.270 299 K HA 0.196 4.516 4.320 0.000 0.000 0.276 299 K C 0.555 177.186 176.600 0.052 0.000 1.023 299 K CA -0.260 56.060 56.287 0.055 0.000 0.955 299 K CB 0.218 32.739 32.500 0.036 0.000 0.975 299 K HN 0.708 nan 8.250 nan 0.000 0.471 300 N N 1.014 119.750 118.700 0.060 0.000 2.688 300 N HA -0.169 4.571 4.740 0.000 0.000 0.258 300 N C 0.805 176.337 175.510 0.036 0.000 1.016 300 N CA 0.380 53.448 53.050 0.031 0.000 0.747 300 N CB -1.189 37.300 38.487 0.002 0.000 0.895 300 N HN 0.309 nan 8.380 nan 0.000 0.543 301 V N 0.480 120.450 119.914 0.094 0.000 2.594 301 V HA -0.282 3.839 4.120 0.000 0.000 0.253 301 V C 2.557 178.696 176.094 0.075 0.000 1.069 301 V CA 2.235 64.596 62.300 0.102 0.000 1.082 301 V CB -0.199 31.723 31.823 0.166 0.000 0.680 301 V HN 0.602 nan 8.190 nan 0.000 0.469 302 Q N 1.582 121.393 119.800 0.019 0.000 2.364 302 Q HA -0.140 4.200 4.340 0.000 0.000 0.209 302 Q C 1.541 177.513 176.000 -0.047 0.000 0.977 302 Q CA 1.966 57.731 55.803 -0.063 0.000 0.885 302 Q CB -0.465 28.042 28.738 -0.385 0.000 0.941 302 Q HN 0.824 nan 8.270 nan 0.000 0.464 303 I N -3.138 117.412 120.570 -0.032 0.000 3.833 303 I HA 0.470 4.640 4.170 0.000 0.000 0.328 303 I C -0.196 175.916 176.117 -0.008 0.000 1.554 303 I CA -0.668 60.618 61.300 -0.023 0.000 1.116 303 I CB 0.447 38.429 38.000 -0.029 0.000 1.182 303 I HN -0.153 nan 8.210 nan 0.000 0.459 304 R N 1.638 122.138 120.500 -0.000 0.000 2.670 304 R HA 0.529 4.870 4.340 0.000 0.000 0.289 304 R C -0.074 176.225 176.300 -0.001 0.000 0.965 304 R CA -0.438 55.661 56.100 -0.001 0.000 0.899 304 R CB 2.636 32.932 30.300 -0.006 0.000 1.173 304 R HN 0.402 nan 8.270 nan 0.000 0.456 305 S N 1.093 116.794 115.700 0.002 0.000 2.652 305 S HA 0.230 4.700 4.470 0.000 0.000 0.270 305 S C 1.536 176.115 174.600 -0.034 0.000 1.243 305 S CA -0.726 57.477 58.200 0.005 0.000 0.999 305 S CB 0.826 64.056 63.200 0.050 0.000 0.973 305 S HN 0.603 nan 8.310 nan 0.000 0.544 306 I N 0.202 120.735 120.570 -0.061 0.000 2.194 306 I HA -0.168 4.002 4.170 0.000 0.000 0.246 306 I C 2.179 178.196 176.117 -0.167 0.000 1.093 306 I CA 1.687 62.877 61.300 -0.184 0.000 1.355 306 I CB -0.373 37.443 38.000 -0.307 0.000 1.046 306 I HN 0.761 nan 8.210 nan 0.000 0.413 307 F N 1.822 121.678 119.950 -0.156 0.000 2.095 307 F HA -0.247 4.280 4.527 0.000 0.000 0.298 307 F C 2.405 178.150 175.800 -0.092 0.000 1.104 307 F CA 1.887 59.815 58.000 -0.120 0.000 1.232 307 F CB -0.405 38.549 39.000 -0.076 0.000 0.987 307 F HN 0.088 nan 8.300 nan 0.000 0.475 308 E N 0.541 120.584 120.200 -0.262 0.000 2.058 308 E HA -0.232 4.118 4.350 0.000 0.000 0.194 308 E C 2.345 178.771 176.600 -0.289 0.000 0.997 308 E CA 1.895 58.113 56.400 -0.304 0.000 0.801 308 E CB -0.409 29.235 29.700 -0.094 0.000 0.746 308 E HN 0.494 nan 8.360 nan 0.000 0.450 309 I N 1.539 121.988 120.570 -0.202 0.000 2.163 309 I HA -0.316 3.854 4.170 0.000 0.000 0.243 309 I C 2.664 178.654 176.117 -0.213 0.000 1.085 309 I CA 1.144 62.350 61.300 -0.156 0.000 1.347 309 I CB -0.493 37.441 38.000 -0.110 0.000 1.044 309 I HN 0.082 nan 8.210 nan 0.000 0.408 310 A N 0.341 122.981 122.820 -0.301 0.000 1.917 310 A HA -0.247 4.073 4.320 0.000 0.000 0.219 310 A C 2.397 179.803 177.584 -0.297 0.000 1.182 310 A CA 2.681 54.546 52.037 -0.287 0.000 0.633 310 A CB -1.176 17.647 19.000 -0.296 0.000 0.819 310 A HN 0.430 nan 8.150 nan 0.000 0.448 311 T N -0.807 113.479 114.554 -0.448 0.000 2.777 311 T HA -0.104 4.246 4.350 0.000 0.000 0.266 311 T C 1.963 176.546 174.700 -0.196 0.000 1.040 311 T CA 1.624 63.507 62.100 -0.362 0.000 1.141 311 T CB -0.204 68.373 68.868 -0.484 0.000 0.868 311 T HN 0.536 nan 8.240 nan 0.000 0.444 312 E N 1.155 121.253 120.200 -0.170 0.000 2.072 312 E HA -0.001 4.349 4.350 0.000 0.000 0.191 312 E C 2.108 178.670 176.600 -0.063 0.000 0.985 312 E CA 0.856 57.200 56.400 -0.093 0.000 0.801 312 E CB -0.618 29.038 29.700 -0.073 0.000 0.750 312 E HN 0.426 nan 8.360 nan 0.000 0.452 313 L N 0.580 121.762 121.223 -0.069 0.000 1.971 313 L HA -0.282 4.058 4.340 0.000 0.000 0.215 313 L C 2.191 179.040 176.870 -0.034 0.000 1.072 313 L CA 2.014 56.832 54.840 -0.036 0.000 0.758 313 L CB -0.839 41.198 42.059 -0.036 0.000 0.889 313 L HN 0.282 nan 8.230 nan 0.000 0.433 314 N N -0.470 118.196 118.700 -0.057 0.000 2.069 314 N HA -0.297 4.443 4.740 0.000 0.000 0.196 314 N C 1.983 177.472 175.510 -0.035 0.000 1.024 314 N CA 1.513 54.537 53.050 -0.045 0.000 0.869 314 N CB -0.258 38.193 38.487 -0.060 0.000 1.035 314 N HN 0.309 nan 8.380 nan 0.000 0.434 315 R N 1.309 121.783 120.500 -0.043 0.000 2.070 315 R HA -0.065 4.276 4.340 0.000 0.000 0.233 315 R C 2.355 178.646 176.300 -0.016 0.000 1.137 315 R CA 1.097 57.178 56.100 -0.030 0.000 0.945 315 R CB -0.263 30.016 30.300 -0.035 0.000 0.845 315 R HN 0.201 nan 8.270 nan 0.000 0.430 316 L N 0.647 121.863 121.223 -0.011 0.000 2.079 316 L HA -0.233 4.107 4.340 0.000 0.000 0.210 316 L C 2.904 179.776 176.870 0.004 0.000 1.081 316 L CA 1.503 56.344 54.840 0.002 0.000 0.752 316 L CB -0.677 41.390 42.059 0.012 0.000 0.896 316 L HN 0.451 nan 8.230 nan 0.000 0.433 317 Q N 0.900 120.700 119.800 0.001 0.000 2.016 317 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 317 Q C 2.211 178.210 176.000 -0.002 0.000 0.978 317 Q CA 1.568 57.373 55.803 0.003 0.000 0.833 317 Q CB 0.098 28.840 28.738 0.006 0.000 0.895 317 Q HN 0.411 nan 8.270 nan 0.000 0.427 318 K N 0.056 120.453 120.400 -0.006 0.000 2.020 318 K HA -0.188 4.132 4.320 0.000 0.000 0.212 318 K C 2.182 178.778 176.600 -0.007 0.000 1.050 318 K CA 1.457 57.740 56.287 -0.007 0.000 0.929 318 K CB -0.181 32.313 32.500 -0.010 0.000 0.714 318 K HN 0.117 nan 8.250 nan 0.000 0.443 319 L N 0.349 121.568 121.223 -0.006 0.000 2.042 319 L HA -0.135 4.205 4.340 0.000 0.000 0.210 319 L C 2.334 179.200 176.870 -0.007 0.000 1.076 319 L CA 2.069 56.907 54.840 -0.004 0.000 0.749 319 L CB -1.338 40.721 42.059 0.000 0.000 0.893 319 L HN 0.349 nan 8.230 nan 0.000 0.432 320 G N -1.684 107.112 108.800 -0.006 0.000 2.418 320 G HA2 -0.252 3.709 3.960 0.000 0.000 0.217 320 G HA3 -0.252 3.709 3.960 0.000 0.000 0.217 320 G C 1.657 176.541 174.900 -0.026 0.000 1.158 320 G CA 1.064 46.156 45.100 -0.013 0.000 0.771 320 G HN 0.536 nan 8.290 nan 0.000 0.545 321 S N 0.250 115.939 115.700 -0.018 0.000 2.496 321 S HA 0.406 4.876 4.470 0.000 0.000 0.224 321 S C 2.118 176.703 174.600 -0.025 0.000 0.996 321 S CA 0.959 59.145 58.200 -0.022 0.000 0.927 321 S CB 0.119 63.311 63.200 -0.013 0.000 0.774 321 S HN 0.496 nan 8.310 nan 0.000 0.524 322 A N 0.884 123.692 122.820 -0.020 0.000 2.307 322 A HA 0.603 4.924 4.320 0.000 0.000 0.218 322 A C 1.564 179.134 177.584 -0.024 0.000 1.228 322 A CA 0.203 52.229 52.037 -0.019 0.000 0.857 322 A CB -1.214 17.779 19.000 -0.011 0.000 0.897 322 A HN 1.423 nan 8.150 nan 0.000 0.495 323 G N -0.769 108.008 108.800 -0.037 0.000 2.273 323 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 323 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 323 G C 0.319 175.212 174.900 -0.012 0.000 1.047 323 G CA 0.555 45.629 45.100 -0.043 0.000 0.869 323 G HN 0.419 nan 8.290 nan 0.000 0.502 324 Q N -1.285 118.513 119.800 -0.004 0.000 2.112 324 Q HA 0.266 4.607 4.340 0.000 0.000 0.222 324 Q C 0.822 176.831 176.000 0.015 0.000 0.798 324 Q CA -0.409 55.398 55.803 0.007 0.000 1.060 324 Q CB 0.499 29.238 28.738 0.002 0.000 1.184 324 Q HN 0.425 nan 8.270 nan 0.000 0.475 325 L N 2.126 123.362 121.223 0.021 0.000 2.490 325 L HA 0.090 4.430 4.340 0.000 0.000 0.274 325 L C 1.068 177.960 176.870 0.038 0.000 1.201 325 L CA 0.599 55.457 54.840 0.029 0.000 0.869 325 L CB 0.551 42.632 42.059 0.037 0.000 1.123 325 L HN 0.136 nan 8.230 nan 0.000 0.484 326 S N 1.611 117.330 115.700 0.032 0.000 2.669 326 S HA 0.244 4.714 4.470 0.000 0.000 0.270 326 S C 1.265 175.887 174.600 0.037 0.000 1.225 326 S CA -0.153 58.066 58.200 0.031 0.000 0.991 326 S CB 0.772 63.986 63.200 0.022 0.000 0.987 326 S HN 0.647 nan 8.310 nan 0.000 0.552 327 T N 2.141 116.714 114.554 0.032 0.000 2.665 327 T HA -0.139 4.211 4.350 0.000 0.000 0.268 327 T C 1.766 176.483 174.700 0.029 0.000 1.035 327 T CA 1.844 63.962 62.100 0.029 0.000 1.151 327 T CB -0.743 68.137 68.868 0.020 0.000 0.862 327 T HN 0.629 nan 8.240 nan 0.000 0.438 328 N N 1.396 120.111 118.700 0.025 0.000 2.104 328 N HA -0.120 4.621 4.740 0.000 0.000 0.190 328 N C 1.526 177.054 175.510 0.030 0.000 1.024 328 N CA 1.211 54.276 53.050 0.025 0.000 0.853 328 N CB -0.512 37.987 38.487 0.020 0.000 1.008 328 N HN 0.422 nan 8.380 nan 0.000 0.424 329 D N 0.556 120.974 120.400 0.031 0.000 2.203 329 D HA -0.135 4.505 4.640 0.000 0.000 0.199 329 D C 1.662 177.989 176.300 0.044 0.000 0.997 329 D CA 0.786 54.807 54.000 0.035 0.000 0.863 329 D CB 0.062 40.881 40.800 0.032 0.000 0.928 329 D HN 0.180 nan 8.370 nan 0.000 0.458 330 L N 0.118 121.369 121.223 0.047 0.000 2.357 330 L HA 0.115 4.455 4.340 0.000 0.000 0.211 330 L C 0.767 177.665 176.870 0.047 0.000 1.075 330 L CA 0.188 55.060 54.840 0.054 0.000 0.830 330 L CB -0.507 41.590 42.059 0.063 0.000 0.996 330 L HN 0.020 nan 8.230 nan 0.000 0.467 331 I N -1.933 118.661 120.570 0.039 0.000 2.970 331 I HA 0.661 4.831 4.170 0.000 0.000 0.310 331 I C 1.259 177.400 176.117 0.040 0.000 1.010 331 I CA -1.145 60.175 61.300 0.034 0.000 1.228 331 I CB -0.141 37.874 38.000 0.025 0.000 1.433 331 I HN 0.288 nan 8.210 nan 0.000 0.573 332 G N 1.694 110.518 108.800 0.039 0.000 2.159 332 G HA2 -0.102 3.858 3.960 0.000 0.000 0.256 332 G HA3 -0.102 3.858 3.960 0.000 0.000 0.256 332 G C 0.586 175.522 174.900 0.061 0.000 0.977 332 G CA 0.011 45.139 45.100 0.046 0.000 0.652 332 G HN 1.406 nan 8.290 nan 0.000 0.531 333 G N -0.271 108.567 108.800 0.063 0.000 2.398 333 G HA2 0.522 4.482 3.960 0.000 0.000 0.246 333 G HA3 0.522 4.482 3.960 0.000 0.000 0.246 333 G C 1.022 175.977 174.900 0.091 0.000 1.289 333 G CA 1.098 46.248 45.100 0.082 0.000 0.869 333 G HN 1.264 nan 8.290 nan 0.000 0.543 334 T N -1.303 113.330 114.554 0.131 0.000 3.040 334 T HA 0.432 4.782 4.350 0.000 0.000 0.266 334 T C -0.071 174.757 174.700 0.213 0.000 1.005 334 T CA -0.215 61.967 62.100 0.137 0.000 0.906 334 T CB 0.067 69.018 68.868 0.138 0.000 1.082 334 T HN 0.584 nan 8.240 nan 0.000 0.531 335 F N 0.705 120.665 119.950 0.017 0.000 2.714 335 F HA 0.454 4.981 4.527 0.000 0.000 0.313 335 F C -1.967 173.867 175.800 0.056 0.000 1.104 335 F CA -0.430 57.577 58.000 0.012 0.000 1.005 335 F CB 1.239 40.231 39.000 -0.012 0.000 1.268 335 F HN -0.054 nan 8.300 nan 0.000 0.449 336 T N 5.954 120.284 114.554 -0.372 0.000 2.881 336 T HA 0.684 5.034 4.350 0.000 0.000 0.290 336 T C -1.119 173.485 174.700 -0.161 0.000 1.000 336 T CA -0.582 61.435 62.100 -0.138 0.000 0.978 336 T CB 1.691 70.494 68.868 -0.107 0.000 0.997 336 T HN 0.510 nan 8.240 nan 0.000 0.443 337 L N 1.972 123.231 121.223 0.059 0.000 2.334 337 L HA 0.767 5.107 4.340 0.000 0.000 0.276 337 L C 0.059 176.962 176.870 0.055 0.000 1.014 337 L CA -0.831 54.059 54.840 0.083 0.000 0.815 337 L CB 2.033 44.242 42.059 0.250 0.000 1.268 337 L HN 0.579 nan 8.230 nan 0.000 0.428 338 S N 1.717 117.420 115.700 0.005 0.000 2.756 338 S HA 0.281 4.752 4.470 0.000 0.000 0.303 338 S C -0.572 174.040 174.600 0.020 0.000 1.135 338 S CA -0.698 57.510 58.200 0.013 0.000 1.066 338 S CB 0.673 63.861 63.200 -0.021 0.000 1.008 338 S HN 0.585 nan 8.310 nan 0.000 0.482 339 N N 5.440 124.184 118.700 0.074 0.000 3.124 339 N HA 0.145 4.885 4.740 0.000 0.000 0.284 339 N C 1.489 177.030 175.510 0.051 0.000 1.209 339 N CA -0.557 52.549 53.050 0.094 0.000 1.149 339 N CB -0.334 38.259 38.487 0.178 0.000 1.434 339 N HN 0.838 nan 8.380 nan 0.000 0.529 340 I N -1.054 119.520 120.570 0.008 0.000 2.361 340 I HA -0.023 4.147 4.170 0.000 0.000 0.251 340 I C 1.725 177.842 176.117 -0.001 0.000 1.133 340 I CA 1.208 62.505 61.300 -0.006 0.000 1.413 340 I CB -0.523 37.458 38.000 -0.032 0.000 1.073 340 I HN 0.251 nan 8.210 nan 0.000 0.424 341 G N 1.636 110.436 108.800 0.000 0.000 2.479 341 G HA2 -0.307 3.654 3.960 0.000 0.000 0.220 341 G HA3 -0.307 3.654 3.960 0.000 0.000 0.220 341 G C 1.751 176.666 174.900 0.026 0.000 1.115 341 G CA 1.082 46.180 45.100 -0.004 0.000 0.757 341 G HN 0.646 nan 8.290 nan 0.000 0.560 342 S N -0.257 115.476 115.700 0.056 0.000 2.507 342 S HA 0.079 4.549 4.470 0.000 0.000 0.235 342 S C 2.011 176.633 174.600 0.036 0.000 0.988 342 S CA 0.982 59.220 58.200 0.062 0.000 0.944 342 S CB -0.181 63.065 63.200 0.078 0.000 0.762 342 S HN 0.410 nan 8.310 nan 0.000 0.526 343 I N -0.029 120.553 120.570 0.019 0.000 3.565 343 I HA 0.451 4.621 4.170 0.000 0.000 0.287 343 I C 1.336 177.451 176.117 -0.003 0.000 1.193 343 I CA 0.396 61.702 61.300 0.009 0.000 1.402 343 I CB 0.681 38.685 38.000 0.006 0.000 1.284 343 I HN 0.513 nan 8.210 nan 0.000 0.454 344 G N -0.280 108.512 108.800 -0.013 0.000 2.321 344 G HA2 0.476 4.436 3.960 0.000 0.000 0.296 344 G HA3 0.476 4.436 3.960 0.000 0.000 0.296 344 G C -0.794 174.081 174.900 -0.042 0.000 1.287 344 G CA -0.046 45.038 45.100 -0.026 0.000 0.846 344 G HN 0.547 nan 8.290 nan 0.000 0.508 345 G N -2.505 106.263 108.800 -0.053 0.000 2.619 345 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 345 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 345 G C 0.457 175.290 174.900 -0.113 0.000 1.256 345 G CA 0.690 45.750 45.100 -0.067 0.000 0.826 345 G HN 2.131 nan 8.290 nan 0.000 0.619 346 T N -2.401 112.071 114.554 -0.136 0.000 3.478 346 T HA 0.486 4.836 4.350 0.000 0.000 0.223 346 T C 0.767 175.264 174.700 -0.339 0.000 0.958 346 T CA 0.802 62.734 62.100 -0.280 0.000 1.324 346 T CB 0.334 69.028 68.868 -0.290 0.000 1.262 346 T HN 0.760 nan 8.240 nan 0.000 0.379 347 Y N 1.696 121.939 120.300 -0.096 0.000 2.488 347 Y HA 0.812 5.363 4.550 0.000 0.000 0.325 347 Y C 0.438 176.274 175.900 -0.107 0.000 1.204 347 Y CA -0.840 57.191 58.100 -0.116 0.000 1.229 347 Y CB 1.567 39.961 38.460 -0.111 0.000 1.274 347 Y HN 0.780 nan 8.280 nan 0.000 0.493 348 A N 1.372 124.234 122.820 0.070 0.000 2.588 348 A HA 0.671 4.991 4.320 0.000 0.000 0.290 348 A C -1.626 175.941 177.584 -0.027 0.000 1.136 348 A CA -0.985 51.049 52.037 -0.005 0.000 0.681 348 A CB 1.973 20.948 19.000 -0.041 0.000 1.282 348 A HN 0.549 nan 8.150 nan 0.000 0.421 349 K N 1.850 122.228 120.400 -0.036 0.000 2.579 349 K HA 0.417 4.737 4.320 0.000 0.000 0.225 349 K C -2.671 173.912 176.600 -0.029 0.000 0.992 349 K CA -1.351 54.914 56.287 -0.036 0.000 1.018 349 K CB 1.129 33.600 32.500 -0.048 0.000 1.249 349 K HN 0.620 nan 8.250 nan 0.000 0.489 350 P HA 0.167 nan 4.420 nan 0.000 0.276 350 P C -0.506 176.823 177.300 0.048 0.000 1.244 350 P CA -0.583 62.513 63.100 -0.007 0.000 0.801 350 P CB 1.270 32.951 31.700 -0.032 0.000 1.006 351 V N 2.969 122.911 119.914 0.046 0.000 2.394 351 V HA 0.224 4.344 4.120 0.000 0.000 0.282 351 V C 0.869 177.077 176.094 0.191 0.000 1.031 351 V CA -0.744 61.626 62.300 0.116 0.000 0.881 351 V CB 0.820 32.651 31.823 0.014 0.000 0.982 351 V HN 0.393 nan 8.190 nan 0.000 0.451 352 I N 5.295 126.091 120.570 0.377 0.000 2.648 352 I HA 0.046 4.216 4.170 0.000 0.000 0.284 352 I C -0.282 175.875 176.117 0.066 0.000 1.153 352 I CA -0.232 61.112 61.300 0.073 0.000 1.426 352 I CB 0.434 38.349 38.000 -0.141 0.000 1.381 352 I HN 0.291 nan 8.210 nan 0.000 0.571 353 L N 9.231 130.460 121.223 0.011 0.000 2.295 353 L HA 0.343 4.684 4.340 0.000 0.000 0.288 353 L C -2.068 174.805 176.870 0.005 0.000 1.079 353 L CA -2.223 52.625 54.840 0.014 0.000 0.830 353 L CB -0.400 41.663 42.059 0.007 0.000 1.200 353 L HN 0.272 nan 8.230 nan 0.000 0.438 354 P HA 0.155 nan 4.420 nan 0.000 0.268 354 P C -1.925 175.378 177.300 0.005 0.000 1.205 354 P CA -0.872 62.230 63.100 0.004 0.000 0.771 354 P CB 0.010 31.717 31.700 0.011 0.000 0.858 355 P HA 0.145 nan 4.420 nan 0.000 0.256 355 P C -0.040 177.248 177.300 -0.020 0.000 1.384 355 P CA 0.182 63.277 63.100 -0.010 0.000 0.879 355 P CB 0.508 32.203 31.700 -0.007 0.000 1.403 356 E N 0.092 120.281 120.200 -0.018 0.000 2.421 356 E HA 0.149 4.499 4.350 0.000 0.000 0.253 356 E C 0.936 177.499 176.600 -0.061 0.000 1.277 356 E CA -0.264 56.119 56.400 -0.027 0.000 0.968 356 E CB 0.841 30.528 29.700 -0.022 0.000 1.040 356 E HN -0.078 nan 8.360 nan 0.000 0.512 357 V N -3.014 116.857 119.914 -0.072 0.000 3.346 357 V HA 0.675 4.795 4.120 0.000 0.000 0.309 357 V C -0.073 175.942 176.094 -0.131 0.000 1.457 357 V CA 0.247 62.483 62.300 -0.107 0.000 1.069 357 V CB 0.045 31.802 31.823 -0.110 0.000 0.944 357 V HN 0.558 nan 8.190 nan 0.000 0.449 358 A N 0.305 123.034 122.820 -0.152 0.000 2.599 358 A HA 0.856 5.176 4.320 0.000 0.000 0.294 358 A C -1.606 175.751 177.584 -0.379 0.000 1.055 358 A CA -0.180 51.737 52.037 -0.199 0.000 0.683 358 A CB 1.840 20.760 19.000 -0.133 0.000 1.278 358 A HN 0.993 nan 8.150 nan 0.000 0.412 359 I N 0.556 120.967 120.570 -0.264 0.000 2.775 359 I HA 0.698 4.868 4.170 0.000 0.000 0.295 359 I C -0.146 175.939 176.117 -0.054 0.000 1.287 359 I CA -0.277 60.850 61.300 -0.289 0.000 1.029 359 I CB 2.110 40.012 38.000 -0.163 0.000 1.282 359 I HN 1.071 nan 8.210 nan 0.000 0.426 360 G N 5.128 113.856 108.800 -0.120 0.000 2.416 360 G HA2 0.781 4.741 3.960 0.000 0.000 0.329 360 G HA3 0.781 4.741 3.960 0.000 0.000 0.329 360 G C -1.321 173.338 174.900 -0.403 0.000 1.173 360 G CA -0.513 44.286 45.100 -0.501 0.000 0.929 360 G HN 0.847 nan 8.290 nan 0.000 0.475 361 A N 1.819 124.377 122.820 -0.437 0.000 2.331 361 A HA 0.769 5.090 4.320 0.000 0.000 0.320 361 A C -0.455 176.930 177.584 -0.331 0.000 1.138 361 A CA -0.555 51.318 52.037 -0.274 0.000 0.790 361 A CB 0.918 19.813 19.000 -0.175 0.000 1.206 361 A HN 0.667 nan 8.150 nan 0.000 0.470 362 L N 2.759 123.845 121.223 -0.228 0.000 2.296 362 L HA 0.642 4.982 4.340 0.000 0.000 0.286 362 L C 0.965 177.751 176.870 -0.140 0.000 1.023 362 L CA -0.475 54.235 54.840 -0.218 0.000 0.812 362 L CB 1.704 43.659 42.059 -0.173 0.000 1.223 362 L HN 0.810 nan 8.230 nan 0.000 0.421 363 G N 1.135 109.829 108.800 -0.176 0.000 2.537 363 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 363 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 363 G C -0.418 174.408 174.900 -0.124 0.000 1.310 363 G CA -0.464 44.543 45.100 -0.156 0.000 1.027 363 G HN 0.438 nan 8.290 nan 0.000 0.505 364 T N 1.000 115.485 114.554 -0.114 0.000 2.853 364 T HA 0.150 4.500 4.350 0.000 0.000 0.298 364 T C 0.840 175.465 174.700 -0.125 0.000 0.978 364 T CA 0.250 62.294 62.100 -0.093 0.000 1.152 364 T CB 0.120 68.942 68.868 -0.076 0.000 0.914 364 T HN 0.223 nan 8.240 nan 0.000 0.539 365 I N 4.119 124.607 120.570 -0.137 0.000 2.662 365 I HA 0.098 4.268 4.170 0.000 0.000 0.285 365 I C 0.717 176.765 176.117 -0.115 0.000 1.161 365 I CA 0.584 61.786 61.300 -0.163 0.000 1.415 365 I CB 0.166 38.012 38.000 -0.257 0.000 1.385 365 I HN 0.395 nan 8.210 nan 0.000 0.552 366 K N 5.054 125.388 120.400 -0.110 0.000 2.468 366 K HA 0.664 4.984 4.320 0.000 0.000 0.252 366 K C -0.959 175.594 176.600 -0.078 0.000 0.932 366 K CA -0.716 55.520 56.287 -0.085 0.000 0.794 366 K CB 2.013 34.458 32.500 -0.092 0.000 1.241 366 K HN 0.648 nan 8.250 nan 0.000 0.428 367 A N 4.827 127.610 122.820 -0.061 0.000 2.404 367 A HA 0.510 4.830 4.320 0.000 0.000 0.273 367 A C -0.766 176.781 177.584 -0.063 0.000 1.144 367 A CA -0.196 51.806 52.037 -0.057 0.000 0.806 367 A CB -0.197 18.777 19.000 -0.043 0.000 1.080 367 A HN 0.626 nan 8.150 nan 0.000 0.509 368 L N 3.034 124.214 121.223 -0.072 0.000 2.371 368 L HA 0.485 4.825 4.340 0.000 0.000 0.262 368 L C -2.608 174.204 176.870 -0.097 0.000 1.006 368 L CA -2.373 52.418 54.840 -0.081 0.000 0.818 368 L CB 2.510 44.518 42.059 -0.085 0.000 1.354 368 L HN 0.365 nan 8.230 nan 0.000 0.415 369 P HA 0.317 nan 4.420 nan 0.000 0.276 369 P C -1.142 176.014 177.300 -0.239 0.000 1.243 369 P CA -0.276 62.725 63.100 -0.164 0.000 0.768 369 P CB 0.638 32.238 31.700 -0.167 0.000 0.856 370 R N 2.368 122.712 120.500 -0.259 0.000 2.740 370 R HA 0.445 4.785 4.340 0.000 0.000 0.273 370 R C -0.556 175.564 176.300 -0.300 0.000 0.998 370 R CA -0.867 55.044 56.100 -0.315 0.000 0.900 370 R CB 1.060 31.277 30.300 -0.138 0.000 1.223 370 R HN 0.281 nan 8.270 nan 0.000 0.466 371 F N 1.948 121.895 119.950 -0.005 0.000 2.471 371 F HA 0.099 4.626 4.527 0.000 0.000 0.353 371 F C 1.463 177.260 175.800 -0.004 0.000 1.113 371 F CA -0.244 57.754 58.000 -0.003 0.000 1.262 371 F CB 0.278 39.278 39.000 0.000 0.000 1.146 371 F HN 0.486 nan 8.300 nan 0.000 0.578 372 N N 0.705 119.526 118.700 0.201 0.000 2.566 372 N HA 0.152 4.892 4.740 0.000 0.000 0.299 372 N C 0.608 176.176 175.510 0.097 0.000 1.277 372 N CA -0.553 52.562 53.050 0.109 0.000 0.965 372 N CB 0.053 38.581 38.487 0.068 0.000 1.142 372 N HN 0.592 nan 8.380 nan 0.000 0.596 373 E N -0.514 119.720 120.200 0.057 0.000 2.118 373 E HA -0.170 4.180 4.350 0.000 0.000 0.195 373 E C 0.936 177.548 176.600 0.021 0.000 0.992 373 E CA 1.491 57.912 56.400 0.036 0.000 0.804 373 E CB -0.080 29.637 29.700 0.028 0.000 0.741 373 E HN 0.538 nan 8.360 nan 0.000 0.458 374 K N -0.989 119.427 120.400 0.026 0.000 2.504 374 K HA 0.040 4.360 4.320 0.000 0.000 0.195 374 K C 1.039 177.634 176.600 -0.007 0.000 1.036 374 K CA 0.579 56.873 56.287 0.011 0.000 0.984 374 K CB 0.275 32.786 32.500 0.018 0.000 0.788 374 K HN 0.236 nan 8.250 nan 0.000 0.488 375 G N 1.567 110.365 108.800 -0.002 0.000 2.137 375 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 375 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 375 G C -0.609 174.315 174.900 0.040 0.000 1.002 375 G CA -0.133 44.910 45.100 -0.096 0.000 0.702 375 G HN 0.385 nan 8.290 nan 0.000 0.515 376 E N -0.554 119.747 120.200 0.168 0.000 2.204 376 E HA 0.494 4.844 4.350 0.000 0.000 0.276 376 E C 0.419 177.188 176.600 0.281 0.000 0.974 376 E CA -0.945 55.577 56.400 0.203 0.000 0.815 376 E CB 2.130 31.890 29.700 0.100 0.000 1.119 376 E HN 0.075 nan 8.360 nan 0.000 0.393 377 V N 3.576 123.620 119.914 0.217 0.000 2.425 377 V HA -0.040 4.080 4.120 0.000 0.000 0.276 377 V C 0.089 176.177 176.094 -0.009 0.000 1.017 377 V CA -0.020 62.293 62.300 0.022 0.000 1.062 377 V CB -0.364 31.442 31.823 -0.028 0.000 0.997 377 V HN 0.800 nan 8.190 nan 0.000 0.476 378 C N 4.913 124.189 119.300 -0.041 0.000 2.423 378 C HA 0.461 4.921 4.460 0.000 0.000 0.378 378 C C 0.537 175.494 174.990 -0.054 0.000 1.244 378 C CA -1.094 57.906 59.018 -0.030 0.000 1.978 378 C CB 1.550 29.281 27.740 -0.014 0.000 2.252 378 C HN 0.810 nan 8.230 nan 0.000 0.526 379 K N 1.262 121.638 120.400 -0.039 0.000 2.262 379 K HA 0.586 4.906 4.320 0.000 0.000 0.282 379 K C -0.686 175.888 176.600 -0.044 0.000 1.066 379 K CA 0.093 56.354 56.287 -0.044 0.000 0.901 379 K CB 0.617 33.098 32.500 -0.032 0.000 1.089 379 K HN 0.823 nan 8.250 nan 0.000 0.476 380 A N 4.352 127.138 122.820 -0.056 0.000 2.355 380 A HA 0.323 4.643 4.320 0.000 0.000 0.317 380 A C -0.962 176.586 177.584 -0.060 0.000 1.094 380 A CA -0.840 51.164 52.037 -0.054 0.000 0.764 380 A CB 1.240 20.206 19.000 -0.057 0.000 1.230 380 A HN 0.634 nan 8.150 nan 0.000 0.448 381 Q N 2.085 121.850 119.800 -0.058 0.000 2.314 381 Q HA 0.343 4.683 4.340 0.000 0.000 0.257 381 Q C -0.693 175.255 176.000 -0.086 0.000 0.975 381 Q CA 0.054 55.814 55.803 -0.070 0.000 0.933 381 Q CB 1.243 29.943 28.738 -0.063 0.000 1.195 381 Q HN 0.556 nan 8.270 nan 0.000 0.426 382 I N 3.139 123.651 120.570 -0.097 0.000 2.433 382 I HA 0.436 4.606 4.170 0.000 0.000 0.292 382 I C -0.079 175.959 176.117 -0.133 0.000 1.001 382 I CA -0.595 60.644 61.300 -0.103 0.000 1.119 382 I CB 1.619 39.562 38.000 -0.095 0.000 1.289 382 I HN 0.522 nan 8.210 nan 0.000 0.438 383 M N 6.049 125.568 119.600 -0.135 0.000 2.393 383 M HA 0.439 4.919 4.480 0.000 0.000 0.316 383 M C -1.162 175.030 176.300 -0.180 0.000 1.087 383 M CA -0.498 54.702 55.300 -0.166 0.000 0.937 383 M CB 2.062 34.565 32.600 -0.163 0.000 1.668 383 M HN 0.503 nan 8.290 nan 0.000 0.438 384 N N 1.923 120.458 118.700 -0.275 0.000 2.498 384 N HA 0.511 5.251 4.740 0.000 0.000 0.287 384 N C -1.298 174.061 175.510 -0.251 0.000 1.097 384 N CA -0.596 52.248 53.050 -0.344 0.000 0.973 384 N CB 2.313 40.319 38.487 -0.801 0.000 1.153 384 N HN 0.364 nan 8.380 nan 0.000 0.472 385 V N 0.985 120.793 119.914 -0.178 0.000 2.628 385 V HA 0.617 4.737 4.120 0.000 0.000 0.306 385 V C -1.002 174.882 176.094 -0.350 0.000 1.045 385 V CA -0.304 61.781 62.300 -0.358 0.000 0.905 385 V CB 1.761 33.353 31.823 -0.385 0.000 0.997 385 V HN 0.705 nan 8.190 nan 0.000 0.436 386 S N 5.990 121.384 115.700 -0.509 0.000 2.756 386 S HA 0.551 5.022 4.470 0.000 0.000 0.303 386 S C -1.320 173.016 174.600 -0.440 0.000 1.135 386 S CA -0.437 57.571 58.200 -0.320 0.000 1.066 386 S CB 0.851 63.976 63.200 -0.125 0.000 1.008 386 S HN 0.725 nan 8.310 nan 0.000 0.482 387 W N 1.571 122.872 121.300 0.002 0.000 2.449 387 W HA 0.632 5.292 4.660 0.000 0.000 0.331 387 W C 0.383 176.887 176.519 -0.025 0.000 1.119 387 W CA -0.588 56.751 57.345 -0.011 0.000 1.240 387 W CB 0.975 30.476 29.460 0.069 0.000 1.251 387 W HN 0.367 nan 8.180 nan 0.000 0.576 388 S N 1.341 117.161 115.700 0.200 0.000 2.502 388 S HA 0.841 5.311 4.470 0.000 0.000 0.304 388 S C -0.678 173.956 174.600 0.057 0.000 1.097 388 S CA -0.700 57.577 58.200 0.129 0.000 1.045 388 S CB 1.326 64.630 63.200 0.174 0.000 1.019 388 S HN 0.529 nan 8.310 nan 0.000 0.481 389 A N 1.784 124.635 122.820 0.053 0.000 2.435 389 A HA 0.628 4.949 4.320 0.000 0.000 0.304 389 A C -1.022 176.515 177.584 -0.079 0.000 1.064 389 A CA -0.732 51.287 52.037 -0.030 0.000 0.727 389 A CB 0.995 19.996 19.000 0.001 0.000 1.284 389 A HN 0.648 nan 8.150 nan 0.000 0.415 390 D N 0.807 121.120 120.400 -0.146 0.000 2.348 390 D HA 0.002 4.642 4.640 0.000 0.000 0.259 390 D C 0.620 176.892 176.300 -0.047 0.000 1.296 390 D CA 0.290 54.219 54.000 -0.117 0.000 0.931 390 D CB 0.114 40.841 40.800 -0.121 0.000 1.067 390 D HN 0.570 nan 8.370 nan 0.000 0.503 391 H N 4.258 123.316 119.070 -0.022 0.000 2.563 391 H HA 0.058 4.614 4.556 0.000 0.000 0.272 391 H C 1.245 176.538 175.328 -0.059 0.000 1.005 391 H CA 0.599 56.621 56.048 -0.044 0.000 1.171 391 H CB 0.410 30.161 29.762 -0.018 0.000 1.351 391 H HN 0.470 nan 8.280 nan 0.000 0.602 392 R N -0.072 120.481 120.500 0.088 0.000 2.189 392 R HA -0.057 4.283 4.340 0.000 0.000 0.223 392 R C 1.031 177.340 176.300 0.014 0.000 1.092 392 R CA 1.588 57.717 56.100 0.049 0.000 0.989 392 R CB 0.297 30.607 30.300 0.017 0.000 0.876 392 R HN 0.334 nan 8.270 nan 0.000 0.457 393 I N -4.066 116.484 120.570 -0.033 0.000 4.765 393 I HA 0.226 4.396 4.170 0.000 0.000 0.349 393 I C -0.176 175.876 176.117 -0.109 0.000 1.278 393 I CA -0.199 61.064 61.300 -0.061 0.000 1.331 393 I CB 0.664 38.617 38.000 -0.078 0.000 1.570 393 I HN -0.214 nan 8.210 nan 0.000 0.538 394 I N 4.151 124.610 120.570 -0.185 0.000 2.328 394 I HA 0.342 4.512 4.170 0.000 0.000 0.287 394 I C -0.432 175.370 176.117 -0.526 0.000 1.012 394 I CA -0.603 60.531 61.300 -0.276 0.000 1.195 394 I CB 0.762 38.609 38.000 -0.255 0.000 1.350 394 I HN 0.155 nan 8.210 nan 0.000 0.464 395 D N 4.492 124.650 120.400 -0.403 0.000 2.423 395 D HA 0.188 4.828 4.640 0.000 0.000 0.255 395 D C 1.300 177.283 176.300 -0.528 0.000 1.174 395 D CA -0.600 53.109 54.000 -0.485 0.000 1.008 395 D CB 0.933 41.625 40.800 -0.179 0.000 1.101 395 D HN 0.486 nan 8.370 nan 0.000 0.516 396 G N -0.812 107.683 108.800 -0.508 0.000 2.421 396 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 396 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 396 G C 1.444 176.203 174.900 -0.236 0.000 1.143 396 G CA 0.924 45.764 45.100 -0.433 0.000 0.784 396 G HN 0.645 nan 8.290 nan 0.000 0.541 397 A N 0.590 123.296 122.820 -0.190 0.000 1.902 397 A HA -0.009 4.311 4.320 0.000 0.000 0.217 397 A C 2.529 179.962 177.584 -0.252 0.000 1.181 397 A CA 2.402 54.342 52.037 -0.161 0.000 0.623 397 A CB -0.939 18.010 19.000 -0.084 0.000 0.818 397 A HN 0.284 nan 8.150 nan 0.000 0.443 398 T N -0.551 113.849 114.554 -0.256 0.000 2.622 398 T HA -0.180 4.170 4.350 0.000 0.000 0.266 398 T C 1.920 176.316 174.700 -0.507 0.000 1.047 398 T CA 1.858 63.750 62.100 -0.346 0.000 1.159 398 T CB -0.817 67.929 68.868 -0.204 0.000 0.863 398 T HN 0.374 nan 8.240 nan 0.000 0.422 399 V N 0.824 120.494 119.914 -0.407 0.000 2.407 399 V HA -0.132 3.988 4.120 0.000 0.000 0.248 399 V C 2.561 178.305 176.094 -0.583 0.000 1.055 399 V CA 2.526 64.567 62.300 -0.432 0.000 1.049 399 V CB -0.661 31.011 31.823 -0.252 0.000 0.662 399 V HN 0.543 nan 8.190 nan 0.000 0.455 400 S N -0.358 114.924 115.700 -0.697 0.000 2.368 400 S HA -0.182 4.288 4.470 0.000 0.000 0.225 400 S C 2.175 176.540 174.600 -0.392 0.000 1.030 400 S CA 1.737 59.445 58.200 -0.819 0.000 0.999 400 S CB -0.381 62.514 63.200 -0.508 0.000 0.844 400 S HN 0.708 nan 8.310 nan 0.000 0.459 401 R N -0.761 119.490 120.500 -0.416 0.000 2.093 401 R HA 0.020 4.360 4.340 0.000 0.000 0.224 401 R C 2.137 178.179 176.300 -0.430 0.000 1.101 401 R CA 1.323 57.212 56.100 -0.352 0.000 0.979 401 R CB -0.601 29.471 30.300 -0.380 0.000 0.877 401 R HN 0.561 nan 8.270 nan 0.000 0.441 402 F N 1.459 120.837 119.950 -0.955 0.000 2.091 402 F HA -0.286 4.241 4.527 0.001 0.000 0.299 402 F C 2.534 178.192 175.800 -0.238 0.000 1.103 402 F CA 1.922 59.569 58.000 -0.588 0.000 1.228 402 F CB -0.600 37.998 39.000 -0.669 0.000 0.984 402 F HN -0.109 nan 8.300 nan 0.000 0.477 403 S N 0.378 115.868 115.700 -0.349 0.000 2.359 403 S HA -0.235 4.235 4.470 0.000 0.000 0.224 403 S C 1.920 176.599 174.600 0.130 0.000 1.035 403 S CA 1.790 59.932 58.200 -0.095 0.000 1.018 403 S CB -0.569 62.788 63.200 0.262 0.000 0.876 403 S HN 0.548 nan 8.310 nan 0.000 0.448 404 N N 1.211 119.950 118.700 0.065 0.000 2.166 404 N HA -0.063 4.677 4.740 0.000 0.000 0.186 404 N C 1.575 177.106 175.510 0.035 0.000 1.019 404 N CA 1.031 54.135 53.050 0.090 0.000 0.856 404 N CB -0.707 37.821 38.487 0.068 0.000 0.993 404 N HN 0.348 nan 8.380 nan 0.000 0.426 405 L N -0.425 120.787 121.223 -0.019 0.000 2.044 405 L HA -0.018 4.322 4.340 0.000 0.000 0.205 405 L C 2.094 178.925 176.870 -0.066 0.000 1.075 405 L CA 1.347 56.136 54.840 -0.086 0.000 0.747 405 L CB -1.002 41.082 42.059 0.043 0.000 0.903 405 L HN 0.254 nan 8.230 nan 0.000 0.435 406 W N 1.234 122.390 121.300 -0.240 0.000 2.305 406 W HA -0.334 4.327 4.660 0.000 0.000 0.308 406 W C 2.681 179.251 176.519 0.085 0.000 1.226 406 W CA 3.061 60.361 57.345 -0.076 0.000 1.253 406 W CB -0.150 29.131 29.460 -0.300 0.000 1.146 406 W HN 0.275 nan 8.180 nan 0.000 0.507 407 K N 0.017 120.520 120.400 0.172 0.000 2.137 407 K HA -0.117 4.203 4.320 0.000 0.000 0.202 407 K C 2.192 178.754 176.600 -0.064 0.000 1.052 407 K CA 1.765 58.072 56.287 0.033 0.000 0.961 407 K CB -0.540 32.103 32.500 0.239 0.000 0.741 407 K HN 0.183 nan 8.250 nan 0.000 0.452 408 S N -0.068 115.597 115.700 -0.059 0.000 2.382 408 S HA -0.166 4.304 4.470 0.000 0.000 0.228 408 S C 1.866 176.398 174.600 -0.112 0.000 1.027 408 S CA 0.663 58.804 58.200 -0.099 0.000 0.991 408 S CB -0.709 62.458 63.200 -0.055 0.000 0.823 408 S HN 0.327 nan 8.310 nan 0.000 0.469 409 Y N 1.881 122.171 120.300 -0.017 0.000 2.207 409 Y HA 0.107 4.657 4.550 0.000 0.000 0.287 409 Y C 2.206 178.032 175.900 -0.123 0.000 1.156 409 Y CA 0.394 58.482 58.100 -0.019 0.000 1.182 409 Y CB -0.535 37.929 38.460 0.007 0.000 0.979 409 Y HN 0.266 nan 8.280 nan 0.000 0.521 410 L N -1.139 120.051 121.223 -0.055 0.000 2.307 410 L HA -0.036 4.305 4.340 0.000 0.000 0.211 410 L C 2.026 178.817 176.870 -0.132 0.000 1.099 410 L CA 0.679 55.449 54.840 -0.118 0.000 0.816 410 L CB -0.229 41.663 42.059 -0.279 0.000 0.952 410 L HN 0.134 nan 8.230 nan 0.000 0.455 411 E N 0.369 120.471 120.200 -0.162 0.000 2.158 411 E HA -0.013 4.337 4.350 0.000 0.000 0.191 411 E C 0.078 176.530 176.600 -0.247 0.000 0.982 411 E CA 0.496 56.794 56.400 -0.171 0.000 0.823 411 E CB 0.256 29.868 29.700 -0.147 0.000 0.766 411 E HN 0.458 nan 8.360 nan 0.000 0.468 412 N N 1.128 119.596 118.700 -0.385 0.000 2.904 412 N HA 0.135 4.876 4.740 0.000 0.000 0.257 412 N C -2.372 172.936 175.510 -0.337 0.000 1.363 412 N CA -1.134 51.541 53.050 -0.626 0.000 0.856 412 N CB 1.398 38.860 38.487 -1.708 0.000 1.166 412 N HN -0.072 nan 8.380 nan 0.000 0.499 413 P HA -0.213 nan 4.420 nan 0.000 0.216 413 P C 1.460 178.834 177.300 0.124 0.000 1.157 413 P CA 1.571 64.679 63.100 0.014 0.000 0.880 413 P CB 0.367 32.054 31.700 -0.021 0.000 0.791 414 A N -1.379 121.520 122.820 0.132 0.000 1.986 414 A HA -0.238 4.082 4.320 0.000 0.000 0.220 414 A C 1.896 179.714 177.584 0.390 0.000 1.171 414 A CA 1.552 53.726 52.037 0.228 0.000 0.640 414 A CB -1.790 17.344 19.000 0.223 0.000 0.811 414 A HN 0.057 nan 8.150 nan 0.000 0.451 415 F N -0.329 119.705 119.950 0.140 0.000 2.154 415 F HA -0.231 4.296 4.527 0.000 0.000 0.301 415 F C 2.449 178.415 175.800 0.277 0.000 1.087 415 F CA 1.212 59.340 58.000 0.215 0.000 1.274 415 F CB -1.019 38.122 39.000 0.236 0.000 1.009 415 F HN 0.189 nan 8.300 nan 0.000 0.485 416 M N -0.826 119.000 119.600 0.376 0.000 2.117 416 M HA -0.241 4.240 4.480 0.000 0.000 0.262 416 M C 2.372 178.711 176.300 0.065 0.000 1.065 416 M CA 1.362 56.684 55.300 0.036 0.000 1.114 416 M CB -0.762 31.787 32.600 -0.085 0.000 1.361 416 M HN 0.127 nan 8.290 nan 0.000 0.408 417 L N 0.294 121.583 121.223 0.109 0.000 2.085 417 L HA -0.321 4.019 4.340 0.000 0.000 0.218 417 L C 2.488 179.400 176.870 0.069 0.000 1.080 417 L CA 1.450 56.341 54.840 0.084 0.000 0.776 417 L CB -0.631 41.486 42.059 0.096 0.000 0.891 417 L HN 0.418 nan 8.230 nan 0.000 0.437 418 L N -0.498 120.778 121.223 0.088 0.000 2.043 418 L HA -0.289 4.051 4.340 0.000 0.000 0.212 418 L C 1.345 178.241 176.870 0.043 0.000 1.075 418 L CA 1.740 56.615 54.840 0.057 0.000 0.752 418 L CB -0.244 41.845 42.059 0.050 0.000 0.891 418 L HN 0.428 nan 8.230 nan 0.000 0.432 419 D N -0.906 119.523 120.400 0.048 0.000 2.440 419 D HA 0.228 4.868 4.640 0.000 0.000 0.216 419 D C 0.298 176.609 176.300 0.018 0.000 1.150 419 D CA 0.013 54.032 54.000 0.033 0.000 0.832 419 D CB 0.715 41.543 40.800 0.048 0.000 0.992 419 D HN 0.240 nan 8.370 nan 0.000 0.502 420 L N 1.221 122.453 121.223 0.015 0.000 2.379 420 L HA 0.357 4.697 4.340 0.000 0.000 0.269 420 L C 0.739 177.616 176.870 0.012 0.000 1.084 420 L CA -0.276 54.570 54.840 0.009 0.000 0.802 420 L CB 1.078 43.142 42.059 0.008 0.000 1.175 420 L HN -0.269 nan 8.230 nan 0.000 0.448 421 K N 0.000 120.405 120.400 0.009 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.292 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