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 1vet_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADDLKRFLYK KLPSVEGLHA IVVSDRDGVP VIKVANDSAP EHALRPGFLS DATA SEQUENCE TFALATDQGS KLGLSKNKSI ICYYNTYQVV QFNRLPLVVS FIASSSANTG DATA SEQUENCE LIVSLEKELA PLFEELIKVV EV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 D N 0.344 120.763 120.400 0.032 0.000 2.233 3 D HA 0.380 5.019 4.640 -0.002 0.000 0.240 3 D C -0.681 175.654 176.300 0.058 0.000 1.074 3 D CA 0.164 54.191 54.000 0.045 0.000 0.838 3 D CB 1.271 42.102 40.800 0.051 0.000 1.124 3 D HN 0.272 nan 8.370 nan 0.000 0.475 4 D N 3.235 123.675 120.400 0.067 0.000 2.516 4 D HA -0.003 4.636 4.640 -0.002 0.000 0.241 4 D C 1.781 178.161 176.300 0.133 0.000 1.246 4 D CA -0.168 53.886 54.000 0.090 0.000 0.808 4 D CB 0.856 41.696 40.800 0.065 0.000 1.147 4 D HN 0.390 nan 8.370 nan 0.000 0.527 5 L N 1.131 122.421 121.223 0.112 0.000 2.083 5 L HA -0.080 4.259 4.340 -0.002 0.000 0.209 5 L C 2.319 179.315 176.870 0.210 0.000 1.083 5 L CA 1.346 56.274 54.840 0.147 0.000 0.752 5 L CB -0.084 42.039 42.059 0.107 0.000 0.899 5 L HN -0.134 nan 8.230 nan 0.000 0.433 6 K N -0.053 120.445 120.400 0.163 0.000 2.026 6 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 6 K C 2.246 178.995 176.600 0.248 0.000 1.048 6 K CA 1.569 57.956 56.287 0.167 0.000 0.929 6 K CB -0.067 32.526 32.500 0.156 0.000 0.713 6 K HN 0.306 nan 8.250 nan 0.000 0.439 7 R N -0.551 120.090 120.500 0.235 0.000 2.096 7 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 7 R C 2.269 178.710 176.300 0.236 0.000 1.127 7 R CA 1.631 57.870 56.100 0.233 0.000 0.968 7 R CB -0.413 29.976 30.300 0.149 0.000 0.861 7 R HN 0.246 nan 8.270 nan 0.000 0.440 8 F N 1.411 121.412 119.950 0.086 0.000 2.146 8 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 8 F C 1.834 177.666 175.800 0.053 0.000 1.096 8 F CA 1.328 59.361 58.000 0.055 0.000 1.275 8 F CB -0.158 38.854 39.000 0.020 0.000 1.008 8 F HN -0.111 nan 8.300 nan 0.000 0.480 9 L N -1.186 120.065 121.223 0.047 0.000 2.131 9 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 9 L C 2.277 179.048 176.870 -0.165 0.000 1.092 9 L CA 1.329 56.108 54.840 -0.102 0.000 0.759 9 L CB -0.908 41.136 42.059 -0.024 0.000 0.903 9 L HN 0.183 nan 8.230 nan 0.000 0.435 10 Y N 0.555 120.817 120.300 -0.062 0.000 2.145 10 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 10 Y C 2.528 178.373 175.900 -0.091 0.000 1.145 10 Y CA 1.404 59.472 58.100 -0.053 0.000 1.148 10 Y CB -0.020 38.426 38.460 -0.023 0.000 0.981 10 Y HN 0.047 nan 8.280 nan 0.000 0.507 11 K N -0.252 120.160 120.400 0.021 0.000 2.442 11 K HA -0.120 4.199 4.320 -0.002 0.000 0.198 11 K C 1.737 178.241 176.600 -0.160 0.000 1.042 11 K CA 0.638 56.886 56.287 -0.064 0.000 0.958 11 K CB 0.039 32.484 32.500 -0.092 0.000 0.766 11 K HN 0.084 nan 8.250 nan 0.000 0.474 12 K N 0.986 121.235 120.400 -0.252 0.000 2.186 12 K HA 0.052 4.371 4.320 -0.002 0.000 0.202 12 K C 1.938 178.482 176.600 -0.094 0.000 1.052 12 K CA 0.586 56.727 56.287 -0.242 0.000 0.965 12 K CB -0.120 32.185 32.500 -0.325 0.000 0.746 12 K HN 0.158 nan 8.250 nan 0.000 0.457 13 L N 0.931 122.124 121.223 -0.051 0.000 2.089 13 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 13 L C -0.740 176.139 176.870 0.014 0.000 1.079 13 L CA 1.553 56.395 54.840 0.003 0.000 0.758 13 L CB -1.545 40.534 42.059 0.034 0.000 0.891 13 L HN 0.089 nan 8.230 nan 0.000 0.433 14 P HA -0.094 nan 4.420 nan 0.000 0.226 14 P C 1.630 178.930 177.300 -0.001 0.000 1.153 14 P CA 1.170 64.276 63.100 0.010 0.000 0.777 14 P CB -0.029 31.675 31.700 0.008 0.000 0.794 15 S N -1.888 113.802 115.700 -0.017 0.000 2.507 15 S HA -0.001 4.468 4.470 -0.002 0.000 0.235 15 S C 0.738 175.332 174.600 -0.010 0.000 0.988 15 S CA 0.351 58.540 58.200 -0.018 0.000 0.944 15 S CB -0.824 62.357 63.200 -0.032 0.000 0.762 15 S HN -0.082 nan 8.310 nan 0.000 0.526 16 V N 1.877 121.789 119.914 -0.005 0.000 2.443 16 V HA 0.353 4.472 4.120 -0.002 0.000 0.293 16 V C -0.168 175.924 176.094 -0.004 0.000 1.021 16 V CA -0.933 61.363 62.300 -0.008 0.000 0.848 16 V CB 1.571 33.386 31.823 -0.012 0.000 0.998 16 V HN 0.370 nan 8.190 nan 0.000 0.424 17 E N 3.136 123.336 120.200 -0.001 0.000 2.417 17 E HA 0.325 4.674 4.350 -0.002 0.000 0.261 17 E C 1.249 177.844 176.600 -0.009 0.000 1.000 17 E CA 1.162 57.566 56.400 0.007 0.000 0.919 17 E CB 0.512 30.220 29.700 0.013 0.000 0.955 17 E HN 1.103 nan 8.360 nan 0.000 0.455 18 G N 3.610 112.403 108.800 -0.010 0.000 2.176 18 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.253 18 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.253 18 G C -0.091 174.603 174.900 -0.343 0.000 0.979 18 G CA 0.183 45.229 45.100 -0.089 0.000 0.641 18 G HN 0.507 nan 8.290 nan 0.000 0.530 19 L N 1.031 122.154 121.223 -0.166 0.000 2.313 19 L HA 0.687 5.026 4.340 -0.002 0.000 0.282 19 L C 1.118 177.951 176.870 -0.062 0.000 1.092 19 L CA -0.022 54.732 54.840 -0.144 0.000 0.831 19 L CB 0.275 42.335 42.059 0.003 0.000 1.159 19 L HN 0.304 nan 8.230 nan 0.000 0.442 20 H N 4.004 123.109 119.070 0.057 0.000 2.604 20 H HA 0.650 5.205 4.556 -0.002 0.000 0.273 20 H C 0.168 175.488 175.328 -0.013 0.000 0.971 20 H CA 0.042 56.103 56.048 0.022 0.000 1.249 20 H CB 0.580 30.346 29.762 0.008 0.000 1.449 20 H HN 0.673 nan 8.280 nan 0.000 0.512 21 A N 0.921 123.793 122.820 0.086 0.000 2.605 21 A HA 0.577 4.896 4.320 -0.002 0.000 0.294 21 A C -1.786 175.740 177.584 -0.097 0.000 1.062 21 A CA -0.620 51.397 52.037 -0.032 0.000 0.682 21 A CB 1.173 20.148 19.000 -0.042 0.000 1.278 21 A HN 0.139 nan 8.150 nan 0.000 0.410 22 I N 1.223 121.664 120.570 -0.216 0.000 2.478 22 I HA 0.515 4.684 4.170 -0.002 0.000 0.287 22 I C -1.072 174.852 176.117 -0.322 0.000 1.042 22 I CA -0.885 60.190 61.300 -0.375 0.000 1.067 22 I CB 2.110 39.891 38.000 -0.366 0.000 1.233 22 I HN 0.329 nan 8.210 nan 0.000 0.431 23 V N 6.919 126.628 119.914 -0.341 0.000 2.483 23 V HA 0.407 4.526 4.120 -0.002 0.000 0.297 23 V C -0.247 175.650 176.094 -0.328 0.000 1.027 23 V CA -0.722 61.422 62.300 -0.259 0.000 0.855 23 V CB 2.215 33.939 31.823 -0.164 0.000 0.995 23 V HN 0.383 nan 8.190 nan 0.000 0.424 24 V N 4.845 124.559 119.914 -0.334 0.000 2.347 24 V HA 0.718 4.837 4.120 -0.002 0.000 0.280 24 V C 0.296 176.257 176.094 -0.222 0.000 1.021 24 V CA -0.010 62.049 62.300 -0.401 0.000 0.847 24 V CB 1.513 33.001 31.823 -0.558 0.000 0.990 24 V HN 1.060 nan 8.190 nan 0.000 0.444 25 S N 2.795 118.394 115.700 -0.168 0.000 2.806 25 S HA 0.741 5.210 4.470 -0.002 0.000 0.306 25 S C -0.929 173.638 174.600 -0.055 0.000 1.167 25 S CA -0.888 57.258 58.200 -0.090 0.000 0.847 25 S CB 2.140 65.304 63.200 -0.060 0.000 1.216 25 S HN 0.694 nan 8.310 nan 0.000 0.532 26 D N -0.590 119.797 120.400 -0.022 0.000 2.466 26 D HA 0.280 4.919 4.640 -0.002 0.000 0.262 26 D C 1.410 177.725 176.300 0.026 0.000 1.177 26 D CA -0.833 53.167 54.000 0.001 0.000 1.035 26 D CB 0.304 41.106 40.800 0.004 0.000 1.105 26 D HN 0.755 nan 8.370 nan 0.000 0.551 27 R N -0.610 119.915 120.500 0.043 0.000 2.200 27 R HA -0.132 4.207 4.340 -0.002 0.000 0.234 27 R C -0.053 176.280 176.300 0.056 0.000 1.127 27 R CA 1.355 57.495 56.100 0.067 0.000 0.989 27 R CB -0.512 29.819 30.300 0.051 0.000 0.869 27 R HN 0.317 nan 8.270 nan 0.000 0.459 28 D N 0.001 120.423 120.400 0.036 0.000 2.328 28 D HA 0.115 4.754 4.640 -0.002 0.000 0.221 28 D C 0.873 177.194 176.300 0.035 0.000 1.072 28 D CA 0.852 54.871 54.000 0.032 0.000 0.850 28 D CB 0.810 41.623 40.800 0.023 0.000 0.922 28 D HN 0.555 nan 8.370 nan 0.000 0.516 29 G N 0.635 109.455 108.800 0.035 0.000 2.143 29 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.249 29 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.249 29 G C 0.411 175.319 174.900 0.013 0.000 0.981 29 G CA 0.079 45.197 45.100 0.030 0.000 0.665 29 G HN 0.302 nan 8.290 nan 0.000 0.528 30 V N 3.272 123.191 119.914 0.007 0.000 2.455 30 V HA 0.407 4.526 4.120 -0.002 0.000 0.273 30 V C -1.032 175.052 176.094 -0.017 0.000 1.045 30 V CA -0.999 61.300 62.300 -0.001 0.000 0.976 30 V CB 1.308 33.132 31.823 0.002 0.000 0.993 30 V HN 0.283 nan 8.190 nan 0.000 0.475 31 P HA 0.220 nan 4.420 nan 0.000 0.279 31 P C 0.410 177.687 177.300 -0.039 0.000 1.239 31 P CA -0.057 63.018 63.100 -0.043 0.000 0.789 31 P CB 2.039 33.711 31.700 -0.047 0.000 0.933 32 V N 3.085 122.965 119.914 -0.057 0.000 2.672 32 V HA 0.149 4.268 4.120 -0.002 0.000 0.242 32 V C 1.104 177.175 176.094 -0.038 0.000 1.059 32 V CA 1.099 63.374 62.300 -0.043 0.000 1.081 32 V CB -0.240 31.550 31.823 -0.056 0.000 0.752 32 V HN 0.459 nan 8.190 nan 0.000 0.472 33 I N 0.124 120.654 120.570 -0.067 0.000 2.656 33 I HA 0.468 4.637 4.170 -0.002 0.000 0.292 33 I C -0.888 175.175 176.117 -0.089 0.000 1.144 33 I CA -0.496 60.772 61.300 -0.052 0.000 1.038 33 I CB 2.461 40.440 38.000 -0.034 0.000 1.244 33 I HN -0.029 nan 8.210 nan 0.000 0.420 34 K N 5.650 126.009 120.400 -0.068 0.000 2.535 34 K HA 0.685 5.004 4.320 -0.002 0.000 0.250 34 K C -1.665 174.862 176.600 -0.122 0.000 0.948 34 K CA -0.556 55.670 56.287 -0.100 0.000 0.796 34 K CB 2.663 35.125 32.500 -0.064 0.000 1.216 34 K HN 0.513 nan 8.250 nan 0.000 0.432 35 V N 0.478 120.231 119.914 -0.267 0.000 2.483 35 V HA 0.962 5.081 4.120 -0.002 0.000 0.297 35 V C -1.146 174.705 176.094 -0.404 0.000 1.027 35 V CA -0.535 61.394 62.300 -0.618 0.000 0.855 35 V CB 1.250 32.332 31.823 -1.234 0.000 0.995 35 V HN 0.817 nan 8.190 nan 0.000 0.424 36 A N 4.298 127.048 122.820 -0.115 0.000 2.459 36 A HA 0.845 5.164 4.320 -0.002 0.000 0.296 36 A C -0.454 177.240 177.584 0.183 0.000 1.039 36 A CA -0.570 51.475 52.037 0.014 0.000 0.698 36 A CB 1.516 20.509 19.000 -0.012 0.000 1.261 36 A HN 1.355 nan 8.150 nan 0.000 0.405 37 N N 0.452 119.238 118.700 0.144 0.000 2.405 37 N HA 0.240 4.979 4.740 -0.002 0.000 0.269 37 N C 0.269 175.795 175.510 0.026 0.000 1.249 37 N CA -0.042 53.086 53.050 0.130 0.000 0.974 37 N CB 0.319 38.880 38.487 0.124 0.000 1.204 37 N HN 0.518 nan 8.380 nan 0.000 0.565 38 D N -1.368 119.029 120.400 -0.005 0.000 2.309 38 D HA -0.049 4.590 4.640 -0.002 0.000 0.212 38 D C 0.766 176.995 176.300 -0.118 0.000 0.968 38 D CA 0.940 54.909 54.000 -0.051 0.000 0.882 38 D CB -0.015 40.760 40.800 -0.041 0.000 0.918 38 D HN 0.511 nan 8.370 nan 0.000 0.503 39 S N -0.441 115.150 115.700 -0.182 0.000 2.522 39 S HA 0.166 4.635 4.470 -0.002 0.000 0.227 39 S C 0.824 175.079 174.600 -0.574 0.000 0.986 39 S CA 0.185 58.140 58.200 -0.408 0.000 0.929 39 S CB 0.144 62.993 63.200 -0.585 0.000 0.769 39 S HN 0.395 nan 8.310 nan 0.000 0.529 40 A N 3.174 125.796 122.820 -0.329 0.000 2.492 40 A HA 0.405 4.724 4.320 -0.002 0.000 0.254 40 A C -2.498 174.931 177.584 -0.259 0.000 1.091 40 A CA -1.259 50.647 52.037 -0.217 0.000 0.768 40 A CB -0.305 18.645 19.000 -0.084 0.000 1.028 40 A HN 0.085 nan 8.150 nan 0.000 0.498 41 P HA 0.081 nan 4.420 nan 0.000 0.261 41 P C 0.553 177.617 177.300 -0.394 0.000 1.203 41 P CA 0.266 63.112 63.100 -0.424 0.000 0.767 41 P CB 0.579 31.795 31.700 -0.806 0.000 0.785 42 E N 2.584 122.644 120.200 -0.233 0.000 2.114 42 E HA -0.287 4.062 4.350 -0.002 0.000 0.199 42 E C 1.753 178.215 176.600 -0.229 0.000 1.008 42 E CA 1.385 57.674 56.400 -0.186 0.000 0.810 42 E CB -0.232 29.406 29.700 -0.104 0.000 0.739 42 E HN 0.615 nan 8.360 nan 0.000 0.456 43 H N -1.275 117.605 119.070 -0.318 0.000 2.524 43 H HA 0.126 4.681 4.556 -0.002 0.000 0.282 43 H C 1.516 176.507 175.328 -0.563 0.000 1.016 43 H CA 1.212 57.058 56.048 -0.336 0.000 1.270 43 H CB -0.077 29.505 29.762 -0.299 0.000 1.394 43 H HN 0.181 nan 8.280 nan 0.000 0.568 44 A N 1.363 123.326 122.820 -1.429 0.000 2.169 44 A HA 0.163 4.482 4.320 -0.002 0.000 0.212 44 A C 2.366 179.613 177.584 -0.562 0.000 1.153 44 A CA 0.124 51.256 52.037 -1.509 0.000 0.756 44 A CB -0.419 17.814 19.000 -1.279 0.000 0.813 44 A HN 0.390 nan 8.150 nan 0.000 0.471 45 L N -0.381 120.622 121.223 -0.366 0.000 2.592 45 L HA 0.125 4.464 4.340 -0.002 0.000 0.227 45 L C 0.458 177.281 176.870 -0.079 0.000 1.127 45 L CA -0.320 54.420 54.840 -0.166 0.000 0.884 45 L CB -0.165 41.807 42.059 -0.145 0.000 1.065 45 L HN 0.148 nan 8.230 nan 0.000 0.457 46 R N 0.356 120.816 120.500 -0.066 0.000 2.490 46 R HA 0.213 4.552 4.340 -0.002 0.000 0.278 46 R C -1.566 174.784 176.300 0.084 0.000 1.069 46 R CA -2.504 53.605 56.100 0.015 0.000 1.080 46 R CB -0.191 30.126 30.300 0.027 0.000 1.030 46 R HN -0.231 nan 8.270 nan 0.000 0.491 47 P HA -0.194 nan 4.420 nan 0.000 0.215 47 P C 1.249 178.603 177.300 0.089 0.000 1.163 47 P CA 1.959 65.097 63.100 0.063 0.000 0.894 47 P CB 0.075 31.798 31.700 0.039 0.000 0.791 48 G N -1.281 107.579 108.800 0.100 0.000 2.446 48 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 48 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 48 G C 1.458 176.437 174.900 0.132 0.000 1.168 48 G CA 0.585 45.747 45.100 0.103 0.000 0.771 48 G HN 0.209 nan 8.290 nan 0.000 0.551 49 F N 1.170 121.147 119.950 0.045 0.000 2.095 49 F HA -0.026 4.499 4.527 -0.003 0.000 0.298 49 F C 2.461 178.295 175.800 0.056 0.000 1.104 49 F CA 1.409 59.445 58.000 0.059 0.000 1.232 49 F CB -0.113 38.903 39.000 0.027 0.000 0.987 49 F HN 0.043 nan 8.300 nan 0.000 0.475 50 L N -0.120 121.228 121.223 0.208 0.000 2.217 50 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 50 L C 2.581 179.483 176.870 0.054 0.000 1.107 50 L CA 1.155 56.060 54.840 0.109 0.000 0.783 50 L CB -0.967 41.164 42.059 0.119 0.000 0.919 50 L HN 0.307 nan 8.230 nan 0.000 0.442 51 S N -1.522 114.210 115.700 0.052 0.000 2.507 51 S HA -0.139 4.330 4.470 -0.002 0.000 0.235 51 S C 1.783 176.407 174.600 0.040 0.000 0.988 51 S CA 1.270 59.502 58.200 0.054 0.000 0.944 51 S CB -0.596 62.629 63.200 0.041 0.000 0.762 51 S HN 0.352 nan 8.310 nan 0.000 0.526 52 T N 1.674 116.225 114.554 -0.005 0.000 2.803 52 T HA -0.042 4.307 4.350 -0.002 0.000 0.269 52 T C 1.091 175.806 174.700 0.025 0.000 1.052 52 T CA 1.344 63.430 62.100 -0.024 0.000 1.136 52 T CB -0.589 68.217 68.868 -0.104 0.000 0.864 52 T HN 0.558 nan 8.240 nan 0.000 0.467 53 F N 2.366 122.270 119.950 -0.077 0.000 2.126 53 F HA -0.066 4.459 4.527 -0.002 0.000 0.299 53 F C 2.403 178.181 175.800 -0.037 0.000 1.096 53 F CA 0.894 58.861 58.000 -0.056 0.000 1.255 53 F CB -0.656 38.318 39.000 -0.042 0.000 0.997 53 F HN 0.158 nan 8.300 nan 0.000 0.479 54 A N 0.587 123.366 122.820 -0.068 0.000 1.940 54 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 54 A C 2.277 179.742 177.584 -0.199 0.000 1.176 54 A CA 1.970 53.915 52.037 -0.153 0.000 0.631 54 A CB -1.127 17.867 19.000 -0.010 0.000 0.814 54 A HN 0.511 nan 8.150 nan 0.000 0.446 55 L N -1.158 119.982 121.223 -0.138 0.000 2.072 55 L HA -0.075 4.264 4.340 -0.002 0.000 0.205 55 L C 3.027 179.802 176.870 -0.159 0.000 1.079 55 L CA 0.957 55.727 54.840 -0.117 0.000 0.752 55 L CB -0.638 41.379 42.059 -0.070 0.000 0.906 55 L HN 0.383 nan 8.230 nan 0.000 0.436 56 A N 0.351 123.054 122.820 -0.194 0.000 1.969 56 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 56 A C 2.372 179.782 177.584 -0.290 0.000 1.169 56 A CA 2.064 53.982 52.037 -0.199 0.000 0.635 56 A CB -0.872 18.043 19.000 -0.143 0.000 0.810 56 A HN 0.478 nan 8.150 nan 0.000 0.445 57 T N -0.993 113.249 114.554 -0.521 0.000 2.821 57 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 57 T C 1.510 176.056 174.700 -0.257 0.000 1.046 57 T CA 1.447 63.250 62.100 -0.494 0.000 1.139 57 T CB -0.397 68.088 68.868 -0.638 0.000 0.871 57 T HN 0.540 nan 8.240 nan 0.000 0.454 58 D N 0.747 121.014 120.400 -0.221 0.000 2.084 58 D HA -0.110 4.529 4.640 -0.002 0.000 0.194 58 D C 2.509 178.748 176.300 -0.101 0.000 0.990 58 D CA 0.884 54.805 54.000 -0.132 0.000 0.826 58 D CB -0.011 40.724 40.800 -0.109 0.000 0.971 58 D HN 0.158 nan 8.370 nan 0.000 0.453 59 Q N -0.216 119.521 119.800 -0.104 0.000 2.061 59 Q HA -0.087 4.252 4.340 -0.002 0.000 0.204 59 Q C 2.382 178.340 176.000 -0.071 0.000 0.984 59 Q CA 1.502 57.259 55.803 -0.076 0.000 0.846 59 Q CB -0.770 27.924 28.738 -0.073 0.000 0.902 59 Q HN 0.409 nan 8.270 nan 0.000 0.421 60 G N 0.196 108.942 108.800 -0.090 0.000 2.450 60 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.220 60 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.220 60 G C 1.456 176.324 174.900 -0.054 0.000 1.130 60 G CA 0.969 46.027 45.100 -0.070 0.000 0.760 60 G HN 0.301 nan 8.290 nan 0.000 0.557 61 S N 0.055 115.718 115.700 -0.062 0.000 2.607 61 S HA 0.096 4.565 4.470 -0.002 0.000 0.224 61 S C 1.635 176.215 174.600 -0.033 0.000 0.969 61 S CA 0.369 58.544 58.200 -0.042 0.000 0.927 61 S CB 0.112 63.285 63.200 -0.045 0.000 0.772 61 S HN 0.197 nan 8.310 nan 0.000 0.533 62 K N 1.031 121.409 120.400 -0.037 0.000 2.399 62 K HA 0.331 4.650 4.320 -0.002 0.000 0.204 62 K C 0.567 177.152 176.600 -0.024 0.000 1.023 62 K CA 0.015 56.285 56.287 -0.029 0.000 1.127 62 K CB 0.127 32.608 32.500 -0.032 0.000 0.856 62 K HN 0.364 nan 8.250 nan 0.000 0.514 63 L N -0.012 121.197 121.223 -0.024 0.000 2.612 63 L HA 0.103 4.442 4.340 -0.002 0.000 0.230 63 L C 0.969 177.831 176.870 -0.014 0.000 1.140 63 L CA 0.304 55.132 54.840 -0.019 0.000 0.896 63 L CB -0.237 41.810 42.059 -0.020 0.000 1.065 63 L HN 0.364 nan 8.230 nan 0.000 0.447 64 G N 0.500 109.293 108.800 -0.012 0.000 2.148 64 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.254 64 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.254 64 G C 0.481 175.377 174.900 -0.006 0.000 0.981 64 G CA 0.214 45.308 45.100 -0.009 0.000 0.670 64 G HN 0.365 nan 8.290 nan 0.000 0.528 65 L N 0.142 121.361 121.223 -0.007 0.000 3.066 65 L HA 0.530 4.869 4.340 -0.002 0.000 0.265 65 L C 1.147 178.017 176.870 -0.000 0.000 1.232 65 L CA 0.318 55.156 54.840 -0.003 0.000 1.031 65 L CB 0.318 42.376 42.059 -0.003 0.000 1.379 65 L HN 0.542 nan 8.230 nan 0.000 0.563 66 S N 0.454 116.153 115.700 -0.002 0.000 3.683 66 S HA -0.251 4.218 4.470 -0.002 0.000 0.636 66 S C 0.128 174.728 174.600 -0.000 0.000 2.235 66 S CA 0.212 58.412 58.200 0.001 0.000 2.445 66 S CB -0.179 63.024 63.200 0.006 0.000 0.330 66 S HN 0.429 nan 8.310 nan 0.000 1.763 67 K N 1.981 122.384 120.400 0.005 0.000 2.448 67 K HA 0.184 4.503 4.320 -0.002 0.000 0.278 67 K C 0.449 177.056 176.600 0.012 0.000 1.009 67 K CA 0.420 56.711 56.287 0.006 0.000 0.995 67 K CB 0.281 32.791 32.500 0.017 0.000 0.917 67 K HN 0.501 nan 8.250 nan 0.000 0.481 68 N N 3.461 122.161 118.700 0.000 0.000 2.499 68 N HA 0.044 4.783 4.740 -0.002 0.000 0.281 68 N C -0.308 175.237 175.510 0.058 0.000 1.098 68 N CA 0.005 53.060 53.050 0.009 0.000 0.979 68 N CB 0.795 39.260 38.487 -0.036 0.000 1.121 68 N HN 0.546 nan 8.380 nan 0.000 0.466 69 K N 0.961 121.414 120.400 0.088 0.000 2.287 69 K HA 0.095 4.414 4.320 -0.002 0.000 0.199 69 K C 0.036 176.747 176.600 0.185 0.000 1.061 69 K CA 0.161 56.537 56.287 0.148 0.000 0.976 69 K CB 0.338 32.920 32.500 0.136 0.000 0.898 69 K HN 0.685 nan 8.250 nan 0.000 0.492 70 S N -0.148 115.601 115.700 0.082 0.000 2.588 70 S HA 0.601 5.070 4.470 -0.002 0.000 0.269 70 S C -1.149 173.441 174.600 -0.016 0.000 1.157 70 S CA -1.050 57.103 58.200 -0.079 0.000 0.824 70 S CB 1.499 64.350 63.200 -0.581 0.000 1.126 70 S HN 0.043 nan 8.310 nan 0.000 0.464 71 I N 1.242 121.791 120.570 -0.035 0.000 2.569 71 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 71 I C -1.368 174.673 176.117 -0.127 0.000 1.088 71 I CA -0.833 60.468 61.300 0.001 0.000 1.047 71 I CB 2.000 40.103 38.000 0.172 0.000 1.237 71 I HN 0.628 nan 8.210 nan 0.000 0.421 72 I N 5.008 125.498 120.570 -0.133 0.000 2.378 72 I HA 0.410 4.579 4.170 -0.002 0.000 0.291 72 I C -0.731 175.251 176.117 -0.225 0.000 0.992 72 I CA -0.439 60.724 61.300 -0.228 0.000 1.154 72 I CB 1.737 39.593 38.000 -0.240 0.000 1.315 72 I HN 0.465 nan 8.210 nan 0.000 0.448 73 C N 5.828 124.953 119.300 -0.292 0.000 2.319 73 C HA 0.507 4.966 4.460 -0.002 0.000 0.323 73 C C -0.470 174.231 174.990 -0.481 0.000 1.277 73 C CA -0.767 58.067 59.018 -0.307 0.000 1.517 73 C CB 0.109 27.718 27.740 -0.219 0.000 2.206 73 C HN 0.506 nan 8.230 nan 0.000 0.486 74 Y N 2.328 122.427 120.300 -0.335 0.000 2.328 74 Y HA 0.524 5.075 4.550 0.001 0.000 0.337 74 Y C 0.261 175.877 175.900 -0.474 0.000 1.008 74 Y CA -0.040 57.898 58.100 -0.270 0.000 1.129 74 Y CB 0.578 38.947 38.460 -0.150 0.000 1.185 74 Y HN 0.643 nan 8.280 nan 0.000 0.476 75 Y N 0.201 120.422 120.300 -0.132 0.000 2.862 75 Y HA 0.211 4.761 4.550 -0.001 0.000 0.347 75 Y C 1.419 177.310 175.900 -0.016 0.000 1.234 75 Y CA -0.713 57.303 58.100 -0.141 0.000 1.204 75 Y CB 0.258 38.453 38.460 -0.442 0.000 1.464 75 Y HN 0.503 nan 8.280 nan 0.000 0.710 76 N N -0.636 118.207 118.700 0.237 0.000 2.220 76 N HA -0.121 4.618 4.740 -0.002 0.000 0.182 76 N C 1.376 177.008 175.510 0.203 0.000 1.023 76 N CA 1.891 55.050 53.050 0.182 0.000 0.856 76 N CB -0.141 38.446 38.487 0.167 0.000 0.997 76 N HN 0.692 nan 8.380 nan 0.000 0.429 77 T N -3.060 111.672 114.554 0.297 0.000 3.023 77 T HA 0.177 4.526 4.350 -0.002 0.000 0.253 77 T C -0.051 174.891 174.700 0.404 0.000 1.038 77 T CA -0.235 62.047 62.100 0.303 0.000 0.962 77 T CB -0.222 68.805 68.868 0.265 0.000 1.018 77 T HN 0.232 nan 8.240 nan 0.000 0.521 78 Y N 0.236 120.671 120.300 0.226 0.000 2.689 78 Y HA 0.729 5.278 4.550 -0.001 0.000 0.333 78 Y C -1.280 174.787 175.900 0.279 0.000 1.190 78 Y CA -1.806 56.425 58.100 0.218 0.000 1.063 78 Y CB 0.979 39.539 38.460 0.166 0.000 1.294 78 Y HN 0.294 nan 8.280 nan 0.000 0.466 79 Q N 0.766 120.630 119.800 0.106 0.000 2.423 79 Q HA 0.837 5.176 4.340 -0.002 0.000 0.278 79 Q C -2.156 173.882 176.000 0.063 0.000 1.097 79 Q CA -1.283 54.477 55.803 -0.072 0.000 0.809 79 Q CB 3.049 31.625 28.738 -0.268 0.000 1.391 79 Q HN 0.618 nan 8.270 nan 0.000 0.428 80 V N 1.863 121.798 119.914 0.036 0.000 2.483 80 V HA 0.402 4.521 4.120 -0.002 0.000 0.297 80 V C -0.689 175.395 176.094 -0.017 0.000 1.027 80 V CA -0.757 61.625 62.300 0.136 0.000 0.855 80 V CB 1.738 33.757 31.823 0.326 0.000 0.995 80 V HN 0.690 nan 8.190 nan 0.000 0.424 81 V N 5.520 125.447 119.914 0.023 0.000 2.328 81 V HA 0.452 4.571 4.120 -0.002 0.000 0.278 81 V C -0.149 175.921 176.094 -0.040 0.000 1.021 81 V CA -0.450 61.804 62.300 -0.075 0.000 0.838 81 V CB 1.229 33.051 31.823 -0.001 0.000 0.999 81 V HN 0.923 nan 8.190 nan 0.000 0.447 82 Q N 4.018 123.628 119.800 -0.318 0.000 2.312 82 Q HA 0.672 5.011 4.340 -0.002 0.000 0.263 82 Q C -1.579 173.986 176.000 -0.724 0.000 0.995 82 Q CA -0.485 55.035 55.803 -0.472 0.000 0.853 82 Q CB 2.797 31.079 28.738 -0.760 0.000 1.300 82 Q HN 0.624 nan 8.270 nan 0.000 0.448 83 F N 1.029 120.742 119.950 -0.394 0.000 2.520 83 F HA 0.267 4.794 4.527 -0.001 0.000 0.322 83 F C 0.374 176.121 175.800 -0.088 0.000 1.103 83 F CA -1.099 56.813 58.000 -0.146 0.000 0.926 83 F CB 1.292 40.313 39.000 0.035 0.000 1.154 83 F HN 0.416 nan 8.300 nan 0.000 0.453 84 N N 3.022 121.950 118.700 0.381 0.000 2.411 84 N HA 0.184 4.923 4.740 -0.002 0.000 0.259 84 N C -0.297 175.368 175.510 0.258 0.000 1.103 84 N CA 0.025 53.327 53.050 0.419 0.000 0.954 84 N CB 0.380 39.097 38.487 0.383 0.000 1.085 84 N HN 0.497 nan 8.380 nan 0.000 0.485 85 R N 3.893 124.508 120.500 0.190 0.000 2.635 85 R HA 0.186 4.525 4.340 -0.002 0.000 0.393 85 R C -0.283 176.076 176.300 0.099 0.000 1.070 85 R CA -0.655 55.524 56.100 0.132 0.000 1.118 85 R CB -0.154 30.213 30.300 0.111 0.000 1.341 85 R HN 0.495 nan 8.270 nan 0.000 0.628 86 L N 3.584 124.872 121.223 0.110 0.000 2.667 86 L HA -0.077 4.262 4.340 -0.002 0.000 0.296 86 L C -0.613 176.292 176.870 0.057 0.000 1.252 86 L CA 0.666 55.554 54.840 0.081 0.000 0.891 86 L CB 0.343 42.445 42.059 0.072 0.000 1.141 86 L HN 0.076 nan 8.230 nan 0.000 0.501 87 P HA 0.019 nan 4.420 nan 0.000 0.242 87 P C 0.126 177.448 177.300 0.036 0.000 1.197 87 P CA 0.505 63.628 63.100 0.038 0.000 0.765 87 P CB 0.291 32.006 31.700 0.026 0.000 0.936 88 L N -0.531 120.711 121.223 0.031 0.000 2.387 88 L HA 0.516 4.855 4.340 -0.002 0.000 0.266 88 L C 0.136 177.019 176.870 0.021 0.000 1.059 88 L CA -1.195 53.644 54.840 -0.002 0.000 0.801 88 L CB 1.690 43.720 42.059 -0.047 0.000 1.223 88 L HN -0.366 nan 8.230 nan 0.000 0.456 89 V N 1.669 121.562 119.914 -0.034 0.000 2.577 89 V HA 0.352 4.471 4.120 -0.002 0.000 0.303 89 V C -0.377 175.619 176.094 -0.164 0.000 1.042 89 V CA -0.578 61.690 62.300 -0.054 0.000 0.872 89 V CB 2.356 34.168 31.823 -0.018 0.000 0.998 89 V HN 0.409 nan 8.190 nan 0.000 0.423 90 V N 3.893 123.717 119.914 -0.150 0.000 2.347 90 V HA 0.548 4.667 4.120 -0.002 0.000 0.280 90 V C 0.086 176.134 176.094 -0.076 0.000 1.021 90 V CA -0.167 62.004 62.300 -0.215 0.000 0.847 90 V CB 1.697 33.424 31.823 -0.160 0.000 0.990 90 V HN 0.900 nan 8.190 nan 0.000 0.444 91 S N 4.971 120.546 115.700 -0.208 0.000 2.482 91 S HA 0.780 5.249 4.470 -0.002 0.000 0.303 91 S C -0.926 173.565 174.600 -0.182 0.000 1.091 91 S CA -0.386 57.769 58.200 -0.075 0.000 1.057 91 S CB 1.225 64.381 63.200 -0.073 0.000 1.031 91 S HN 0.440 nan 8.310 nan 0.000 0.485 92 F N 2.068 122.053 119.950 0.059 0.000 2.467 92 F HA 0.571 5.097 4.527 -0.002 0.000 0.336 92 F C 0.021 175.847 175.800 0.044 0.000 1.123 92 F CA -0.797 57.235 58.000 0.054 0.000 0.964 92 F CB 0.930 39.984 39.000 0.089 0.000 1.136 92 F HN 0.328 nan 8.300 nan 0.000 0.447 93 I N 3.310 123.984 120.570 0.175 0.000 2.378 93 I HA 0.788 4.957 4.170 -0.002 0.000 0.291 93 I C -0.213 175.971 176.117 0.111 0.000 0.992 93 I CA -0.511 60.888 61.300 0.165 0.000 1.154 93 I CB 1.502 39.568 38.000 0.111 0.000 1.315 93 I HN 0.731 nan 8.210 nan 0.000 0.448 94 A N 3.923 126.788 122.820 0.075 0.000 2.583 94 A HA 0.754 5.073 4.320 -0.002 0.000 0.289 94 A C -0.366 177.167 177.584 -0.085 0.000 1.151 94 A CA -0.591 51.315 52.037 -0.220 0.000 0.695 94 A CB 1.453 20.373 19.000 -0.134 0.000 1.290 94 A HN 0.683 nan 8.150 nan 0.000 0.419 95 S N 0.166 115.720 115.700 -0.243 0.000 2.584 95 S HA 0.280 4.749 4.470 -0.002 0.000 0.270 95 S C 1.253 175.937 174.600 0.140 0.000 1.346 95 S CA 0.313 58.590 58.200 0.129 0.000 1.018 95 S CB 0.777 64.057 63.200 0.133 0.000 0.899 95 S HN 1.837 nan 8.310 nan 0.000 0.542 96 S N 1.120 116.940 115.700 0.200 0.000 2.419 96 S HA -0.148 4.321 4.470 -0.002 0.000 0.233 96 S C 1.789 176.494 174.600 0.175 0.000 1.016 96 S CA 0.977 59.300 58.200 0.204 0.000 0.974 96 S CB -1.070 62.247 63.200 0.196 0.000 0.786 96 S HN 1.143 nan 8.310 nan 0.000 0.492 97 S N 1.504 117.278 115.700 0.124 0.000 2.558 97 S HA 0.528 4.997 4.470 -0.002 0.000 0.217 97 S C 0.824 175.470 174.600 0.075 0.000 0.975 97 S CA -0.024 58.229 58.200 0.089 0.000 0.912 97 S CB -0.567 62.674 63.200 0.069 0.000 0.776 97 S HN 0.752 nan 8.310 nan 0.000 0.526 98 A N 2.736 125.598 122.820 0.069 0.000 2.531 98 A HA 0.195 4.514 4.320 -0.002 0.000 0.236 98 A C 0.559 178.176 177.584 0.055 0.000 1.062 98 A CA -0.258 51.800 52.037 0.036 0.000 0.760 98 A CB -0.163 18.832 19.000 -0.009 0.000 0.995 98 A HN 0.573 nan 8.150 nan 0.000 0.501 99 N N 2.072 120.791 118.700 0.032 0.000 2.405 99 N HA 0.012 4.751 4.740 -0.002 0.000 0.260 99 N C 0.867 176.394 175.510 0.029 0.000 1.152 99 N CA 0.426 53.497 53.050 0.035 0.000 0.948 99 N CB 0.618 39.116 38.487 0.018 0.000 1.111 99 N HN 0.588 nan 8.380 nan 0.000 0.485 100 T N 2.770 117.362 114.554 0.062 0.000 2.759 100 T HA -0.123 4.226 4.350 -0.002 0.000 0.269 100 T C 1.815 176.523 174.700 0.013 0.000 1.042 100 T CA 1.615 63.742 62.100 0.045 0.000 1.140 100 T CB -0.359 68.578 68.868 0.115 0.000 0.864 100 T HN 0.702 nan 8.240 nan 0.000 0.455 101 G N 1.341 110.153 108.800 0.020 0.000 2.442 101 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 101 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 101 G C 1.459 176.348 174.900 -0.019 0.000 1.141 101 G CA 0.470 45.574 45.100 0.007 0.000 0.763 101 G HN 0.460 nan 8.290 nan 0.000 0.554 102 L N -0.034 121.173 121.223 -0.027 0.000 2.201 102 L HA 0.076 4.415 4.340 -0.002 0.000 0.212 102 L C 2.740 179.553 176.870 -0.095 0.000 1.105 102 L CA 0.412 55.225 54.840 -0.045 0.000 0.775 102 L CB -0.208 41.833 42.059 -0.030 0.000 0.913 102 L HN 0.228 nan 8.230 nan 0.000 0.440 103 I N -1.293 119.204 120.570 -0.122 0.000 2.406 103 I HA -0.196 3.973 4.170 -0.002 0.000 0.249 103 I C 2.374 178.281 176.117 -0.350 0.000 1.122 103 I CA 0.660 61.796 61.300 -0.274 0.000 1.431 103 I CB -0.114 37.746 38.000 -0.234 0.000 1.087 103 I HN -0.012 nan 8.210 nan 0.000 0.424 104 V N 0.199 120.036 119.914 -0.129 0.000 2.407 104 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 104 V C 2.526 178.550 176.094 -0.115 0.000 1.055 104 V CA 1.964 64.250 62.300 -0.024 0.000 1.049 104 V CB -0.427 31.443 31.823 0.078 0.000 0.662 104 V HN 0.360 nan 8.190 nan 0.000 0.455 105 S N -0.038 115.602 115.700 -0.099 0.000 2.368 105 S HA -0.155 4.314 4.470 -0.002 0.000 0.224 105 S C 1.884 176.415 174.600 -0.114 0.000 1.029 105 S CA 1.583 59.733 58.200 -0.083 0.000 0.988 105 S CB -0.383 62.786 63.200 -0.053 0.000 0.838 105 S HN 0.450 nan 8.310 nan 0.000 0.462 106 L N 2.349 123.481 121.223 -0.153 0.000 2.042 106 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 106 L C 2.342 179.139 176.870 -0.122 0.000 1.076 106 L CA 1.837 56.605 54.840 -0.119 0.000 0.749 106 L CB -0.646 41.350 42.059 -0.106 0.000 0.893 106 L HN 0.179 nan 8.230 nan 0.000 0.432 107 E N 0.174 120.196 120.200 -0.296 0.000 2.077 107 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 107 E C 2.147 178.636 176.600 -0.185 0.000 0.989 107 E CA 1.504 57.752 56.400 -0.254 0.000 0.800 107 E CB -0.027 29.174 29.700 -0.831 0.000 0.746 107 E HN 0.569 nan 8.360 nan 0.000 0.452 108 K N 0.362 120.658 120.400 -0.173 0.000 2.026 108 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 108 K C 2.275 178.826 176.600 -0.082 0.000 1.048 108 K CA 1.503 57.728 56.287 -0.103 0.000 0.929 108 K CB -0.202 32.257 32.500 -0.067 0.000 0.713 108 K HN 0.197 nan 8.250 nan 0.000 0.439 109 E N 0.987 121.143 120.200 -0.075 0.000 2.150 109 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 109 E C 1.668 178.216 176.600 -0.088 0.000 0.985 109 E CA 0.801 57.166 56.400 -0.058 0.000 0.814 109 E CB 0.123 29.805 29.700 -0.030 0.000 0.752 109 E HN 0.267 nan 8.360 nan 0.000 0.466 110 L N 0.023 121.166 121.223 -0.135 0.000 2.529 110 L HA 0.159 4.498 4.340 -0.002 0.000 0.223 110 L C 2.491 179.084 176.870 -0.461 0.000 1.113 110 L CA 0.295 54.945 54.840 -0.318 0.000 0.861 110 L CB -0.166 41.650 42.059 -0.406 0.000 1.012 110 L HN 0.138 nan 8.230 nan 0.000 0.461 111 A N 1.846 124.539 122.820 -0.211 0.000 1.903 111 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 111 A C 0.050 177.583 177.584 -0.085 0.000 1.191 111 A CA 2.004 53.990 52.037 -0.085 0.000 0.638 111 A CB -1.819 17.163 19.000 -0.030 0.000 0.823 111 A HN 0.293 nan 8.150 nan 0.000 0.451 112 P HA -0.135 nan 4.420 nan 0.000 0.218 112 P C 1.456 178.696 177.300 -0.100 0.000 1.149 112 P CA 1.009 64.062 63.100 -0.078 0.000 0.817 112 P CB -0.245 31.407 31.700 -0.080 0.000 0.785 113 L N -2.335 118.764 121.223 -0.207 0.000 2.109 113 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 113 L C 2.772 179.608 176.870 -0.056 0.000 1.086 113 L CA 1.385 56.101 54.840 -0.207 0.000 0.760 113 L CB -1.080 40.776 42.059 -0.339 0.000 0.910 113 L HN -0.098 nan 8.230 nan 0.000 0.437 114 F N 0.255 120.198 119.950 -0.011 0.000 2.234 114 F HA -0.087 4.439 4.527 -0.002 0.000 0.296 114 F C 2.718 178.512 175.800 -0.009 0.000 1.089 114 F CA 0.057 58.049 58.000 -0.013 0.000 1.343 114 F CB -0.008 38.982 39.000 -0.017 0.000 1.040 114 F HN 0.025 nan 8.300 nan 0.000 0.498 115 E N 1.035 121.335 120.200 0.168 0.000 2.058 115 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 115 E C 1.894 178.532 176.600 0.065 0.000 0.997 115 E CA 1.352 57.808 56.400 0.093 0.000 0.801 115 E CB -0.469 29.262 29.700 0.052 0.000 0.746 115 E HN 0.554 nan 8.360 nan 0.000 0.450 116 E N 0.301 120.528 120.200 0.044 0.000 2.160 116 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 116 E C 2.096 178.722 176.600 0.043 0.000 0.991 116 E CA 0.679 57.094 56.400 0.025 0.000 0.810 116 E CB -0.109 29.590 29.700 -0.002 0.000 0.742 116 E HN 0.084 nan 8.360 nan 0.000 0.466 117 L N 0.882 122.153 121.223 0.080 0.000 2.307 117 L HA 0.046 4.385 4.340 -0.002 0.000 0.211 117 L C 2.058 178.961 176.870 0.055 0.000 1.099 117 L CA 0.496 55.383 54.840 0.078 0.000 0.816 117 L CB -0.023 42.115 42.059 0.131 0.000 0.952 117 L HN 0.102 nan 8.230 nan 0.000 0.455 118 I N -1.049 119.555 120.570 0.057 0.000 3.164 118 I HA -0.058 4.111 4.170 -0.002 0.000 0.278 118 I C 1.909 178.041 176.117 0.025 0.000 1.320 118 I CA 1.569 62.891 61.300 0.036 0.000 1.422 118 I CB -1.116 36.910 38.000 0.043 0.000 1.066 118 I HN 0.110 nan 8.210 nan 0.000 0.503 119 K N 0.496 120.910 120.400 0.024 0.000 2.487 119 K HA 0.307 4.626 4.320 -0.002 0.000 0.192 119 K C 1.564 178.172 176.600 0.014 0.000 1.027 119 K CA 1.204 57.502 56.287 0.018 0.000 1.054 119 K CB -1.109 31.401 32.500 0.017 0.000 0.824 119 K HN 0.443 nan 8.250 nan 0.000 0.510 120 V N -0.421 119.501 119.914 0.013 0.000 2.825 120 V HA -0.083 4.036 4.120 -0.002 0.000 0.246 120 V C 2.230 178.328 176.094 0.007 0.000 1.068 120 V CA 0.835 63.141 62.300 0.009 0.000 1.088 120 V CB 0.771 32.599 31.823 0.008 0.000 0.733 120 V HN 0.343 nan 8.190 nan 0.000 0.468 121 V N -0.016 119.902 119.914 0.006 0.000 2.273 121 V HA 0.137 4.256 4.120 -0.002 0.000 0.242 121 V C 0.979 177.078 176.094 0.009 0.000 1.035 121 V CA 2.169 64.472 62.300 0.005 0.000 1.013 121 V CB -0.125 31.699 31.823 0.001 0.000 0.652 121 V HN 0.772 nan 8.190 nan 0.000 0.452 122 E N -3.001 117.206 120.200 0.012 0.000 2.185 122 E HA 0.747 5.096 4.350 -0.002 0.000 0.249 122 E C -0.618 175.991 176.600 0.015 0.000 1.408 122 E CA 0.432 56.839 56.400 0.013 0.000 0.937 122 E CB 1.028 30.736 29.700 0.013 0.000 1.581 122 E HN 1.564 nan 8.360 nan 0.000 0.498 123 V N 0.000 119.923 119.914 0.015 0.000 2.409 123 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 123 V CA 0.000 62.309 62.300 0.016 0.000 1.235 123 V CB 0.000 31.833 31.823 0.016 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556