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 1ljn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.530 176.600 -0.117 0.000 0.988 1 K CA 0.000 56.147 56.287 -0.234 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.204 0.000 1.064 2 V N 4.773 124.633 119.914 -0.089 0.000 2.333 2 V HA 0.327 4.445 4.120 -0.002 0.000 0.274 2 V C -0.600 175.499 176.094 0.009 0.000 1.028 2 V CA -0.541 61.781 62.300 0.036 0.000 0.851 2 V CB 0.373 32.220 31.823 0.040 0.000 1.000 2 V HN 0.588 nan 8.190 nan 0.000 0.456 3 Y N 2.554 122.857 120.300 0.006 0.000 2.336 3 Y HA 0.493 5.041 4.550 -0.003 0.000 0.331 3 Y C 1.300 177.123 175.900 -0.129 0.000 1.211 3 Y CA 0.620 58.664 58.100 -0.093 0.000 1.346 3 Y CB 0.997 39.346 38.460 -0.185 0.000 1.271 3 Y HN 0.719 nan 8.280 nan 0.000 0.538 4 G N 1.948 110.734 108.800 -0.023 0.000 2.539 4 G HA2 0.125 4.084 3.960 -0.002 0.000 0.258 4 G HA3 0.125 4.084 3.960 -0.002 0.000 0.258 4 G C 0.741 175.472 174.900 -0.282 0.000 1.202 4 G CA -0.568 44.490 45.100 -0.071 0.000 0.851 4 G HN 0.847 nan 8.290 nan 0.000 0.556 5 R N -0.088 120.266 120.500 -0.242 0.000 2.080 5 R HA -0.124 4.215 4.340 -0.002 0.000 0.236 5 R C 2.315 178.522 176.300 -0.155 0.000 1.137 5 R CA 2.152 58.075 56.100 -0.295 0.000 0.943 5 R CB -0.640 29.732 30.300 0.121 0.000 0.846 5 R HN 0.533 nan 8.270 nan 0.000 0.431 6 c N 0.602 119.173 118.600 -0.049 0.000 2.450 6 c HA 0.014 4.583 4.570 -0.002 0.000 0.279 6 c C 2.477 176.550 174.090 -0.028 0.000 1.335 6 c CA 0.456 56.773 56.329 -0.020 0.000 1.749 6 c CB -0.688 41.823 42.510 0.002 0.000 1.963 6 c HN 0.651 nan 8.230 nan 0.000 0.501 7 E N 0.785 120.970 120.200 -0.025 0.000 2.058 7 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 7 E C 2.034 178.672 176.600 0.063 0.000 0.997 7 E CA 1.274 57.694 56.400 0.033 0.000 0.801 7 E CB -0.173 29.556 29.700 0.048 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.450 8 L N 0.734 121.936 121.223 -0.035 0.000 2.056 8 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 8 L C 2.280 179.046 176.870 -0.175 0.000 1.078 8 L CA 2.074 56.776 54.840 -0.231 0.000 0.749 8 L CB -0.725 41.045 42.059 -0.482 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.351 122.403 122.820 -0.110 0.000 1.908 9 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 9 A C 2.458 180.015 177.584 -0.045 0.000 1.181 9 A CA 2.086 54.097 52.037 -0.045 0.000 0.627 9 A CB -1.230 17.777 19.000 0.012 0.000 0.818 9 A HN 0.578 nan 8.150 nan 0.000 0.445 10 A N -0.282 122.518 122.820 -0.034 0.000 1.877 10 A HA 0.171 4.489 4.320 -0.002 0.000 0.216 10 A C 2.528 180.087 177.584 -0.043 0.000 1.186 10 A CA 2.144 54.166 52.037 -0.026 0.000 0.620 10 A CB -1.068 17.926 19.000 -0.010 0.000 0.822 10 A HN 1.113 nan 8.150 nan 0.000 0.443 11 A N -0.618 122.173 122.820 -0.048 0.000 1.933 11 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 11 A C 2.262 179.772 177.584 -0.124 0.000 1.175 11 A CA 1.851 53.848 52.037 -0.067 0.000 0.628 11 A CB -0.531 18.437 19.000 -0.053 0.000 0.814 11 A HN 0.540 nan 8.150 nan 0.000 0.444 12 M N -1.090 118.415 119.600 -0.158 0.000 2.175 12 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 12 M C 2.240 178.434 176.300 -0.177 0.000 1.063 12 M CA 1.883 57.062 55.300 -0.202 0.000 1.119 12 M CB -0.261 32.216 32.600 -0.205 0.000 1.377 12 M HN 0.481 nan 8.290 nan 0.000 0.415 13 K N 0.777 121.111 120.400 -0.111 0.000 2.057 13 K HA -0.157 4.161 4.320 -0.002 0.000 0.207 13 K C 1.876 178.425 176.600 -0.085 0.000 1.049 13 K CA 1.526 57.763 56.287 -0.082 0.000 0.931 13 K CB 0.031 32.506 32.500 -0.042 0.000 0.714 13 K HN 0.178 nan 8.250 nan 0.000 0.440 14 R N 0.016 120.469 120.500 -0.079 0.000 2.237 14 R HA 0.000 4.339 4.340 -0.002 0.000 0.219 14 R C 1.481 177.727 176.300 -0.089 0.000 1.080 14 R CA 0.768 56.827 56.100 -0.068 0.000 0.995 14 R CB 0.011 30.279 30.300 -0.052 0.000 0.875 14 R HN 0.233 nan 8.270 nan 0.000 0.462 15 L N -0.896 120.249 121.223 -0.130 0.000 2.667 15 L HA 0.279 4.617 4.340 -0.002 0.000 0.232 15 L C 0.754 177.503 176.870 -0.202 0.000 1.138 15 L CA 0.084 54.827 54.840 -0.161 0.000 0.921 15 L CB 0.862 42.806 42.059 -0.192 0.000 1.180 15 L HN 0.393 nan 8.230 nan 0.000 0.487 16 G N -0.077 108.619 108.800 -0.174 0.000 2.131 16 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.223 16 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.223 16 G C 0.623 175.396 174.900 -0.212 0.000 0.990 16 G CA 0.018 45.026 45.100 -0.153 0.000 0.671 16 G HN 0.273 nan 8.290 nan 0.000 0.521 17 L N 0.009 121.039 121.223 -0.322 0.000 2.446 17 L HA 0.189 4.528 4.340 -0.002 0.000 0.219 17 L C 1.183 177.957 176.870 -0.160 0.000 1.116 17 L CA 0.148 54.682 54.840 -0.510 0.000 0.844 17 L CB 0.039 41.516 42.059 -0.969 0.000 0.970 17 L HN 0.217 nan 8.230 nan 0.000 0.457 18 D N 1.136 121.517 120.400 -0.032 0.000 2.401 18 D HA -0.038 4.600 4.640 -0.002 0.000 0.254 18 D C 0.420 176.811 176.300 0.152 0.000 1.192 18 D CA 0.443 54.503 54.000 0.099 0.000 0.885 18 D CB 0.266 41.096 40.800 0.050 0.000 1.147 18 D HN 0.028 nan 8.370 nan 0.000 0.478 19 N N 2.406 121.249 118.700 0.239 0.000 2.776 19 N HA -0.301 4.438 4.740 -0.002 0.000 0.250 19 N C -0.792 174.852 175.510 0.222 0.000 1.112 19 N CA 0.331 53.501 53.050 0.201 0.000 0.733 19 N CB -2.009 36.539 38.487 0.102 0.000 1.097 19 N HN 0.553 nan 8.380 nan 0.000 0.558 20 Y N 1.948 122.378 120.300 0.217 0.000 2.496 20 Y HA 0.118 4.666 4.550 -0.003 0.000 0.334 20 Y C 1.311 177.403 175.900 0.320 0.000 1.080 20 Y CA 0.300 58.518 58.100 0.198 0.000 1.355 20 Y CB 0.361 38.873 38.460 0.086 0.000 1.193 20 Y HN 0.106 nan 8.280 nan 0.000 0.523 21 R N 4.295 124.579 120.500 -0.360 0.000 3.516 21 R HA -0.245 4.093 4.340 -0.002 0.000 0.271 21 R C 1.003 177.227 176.300 -0.127 0.000 1.098 21 R CA 0.867 56.834 56.100 -0.222 0.000 0.732 21 R CB -1.928 28.279 30.300 -0.154 0.000 1.152 21 R HN 1.295 nan 8.270 nan 0.000 0.455 22 G N -1.567 107.176 108.800 -0.095 0.000 2.159 22 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.256 22 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.256 22 G C -0.268 174.526 174.900 -0.177 0.000 0.977 22 G CA 0.460 45.465 45.100 -0.158 0.000 0.652 22 G HN 0.397 nan 8.290 nan 0.000 0.531 23 Y N 2.242 122.622 120.300 0.134 0.000 2.367 23 Y HA 0.537 5.085 4.550 -0.003 0.000 0.342 23 Y C 1.192 177.241 175.900 0.248 0.000 0.979 23 Y CA -0.388 57.785 58.100 0.123 0.000 1.161 23 Y CB 1.181 39.606 38.460 -0.058 0.000 1.155 23 Y HN 0.379 nan 8.280 nan 0.000 0.503 24 S N 2.621 118.509 115.700 0.313 0.000 2.576 24 S HA -0.014 4.454 4.470 -0.002 0.000 0.272 24 S C 1.184 175.995 174.600 0.352 0.000 1.352 24 S CA -0.731 57.630 58.200 0.268 0.000 1.021 24 S CB 0.745 64.050 63.200 0.176 0.000 0.887 24 S HN 0.773 nan 8.310 nan 0.000 0.542 25 L N 3.045 124.448 121.223 0.300 0.000 2.081 25 L HA 0.061 4.400 4.340 -0.002 0.000 0.212 25 L C 2.416 179.487 176.870 0.335 0.000 1.080 25 L CA 2.510 57.558 54.840 0.347 0.000 0.754 25 L CB -1.501 40.659 42.059 0.168 0.000 0.893 25 L HN 1.002 nan 8.230 nan 0.000 0.433 26 G N -0.898 108.071 108.800 0.282 0.000 2.462 26 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.220 26 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.220 26 G C 1.460 176.499 174.900 0.230 0.000 1.121 26 G CA 0.784 46.077 45.100 0.322 0.000 0.758 26 G HN 0.505 nan 8.290 nan 0.000 0.559 27 N N 0.327 119.130 118.700 0.172 0.000 2.104 27 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 27 N C 1.952 177.323 175.510 -0.232 0.000 1.024 27 N CA 1.415 54.477 53.050 0.019 0.000 0.853 27 N CB -0.297 38.071 38.487 -0.197 0.000 1.008 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 1.059 122.287 121.300 -0.121 0.000 2.418 28 W HA 0.012 4.671 4.660 -0.001 0.000 0.292 28 W C 2.355 178.748 176.519 -0.211 0.000 1.213 28 W CA -0.064 57.118 57.345 -0.271 0.000 1.283 28 W CB -0.756 28.551 29.460 -0.255 0.000 1.119 28 W HN -0.197 nan 8.180 nan 0.000 0.542 29 V N -0.296 119.673 119.914 0.091 0.000 2.307 29 V HA -0.333 3.785 4.120 -0.002 0.000 0.245 29 V C 2.203 178.204 176.094 -0.155 0.000 1.045 29 V CA 1.790 64.127 62.300 0.062 0.000 1.024 29 V CB -1.282 30.642 31.823 0.168 0.000 0.651 29 V HN 0.411 nan 8.190 nan 0.000 0.449 30 c N 0.399 118.718 118.600 -0.470 0.000 2.429 30 c HA -0.108 4.461 4.570 -0.002 0.000 0.277 30 c C 3.102 176.992 174.090 -0.333 0.000 1.262 30 c CA 0.850 56.628 56.329 -0.919 0.000 1.733 30 c CB -1.239 40.746 42.510 -0.875 0.000 2.010 30 c HN 0.589 nan 8.230 nan 0.000 0.483 31 A N 0.425 123.162 122.820 -0.138 0.000 1.883 31 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 31 A C 2.488 179.990 177.584 -0.137 0.000 1.186 31 A CA 2.417 54.395 52.037 -0.100 0.000 0.624 31 A CB -1.248 17.524 19.000 -0.379 0.000 0.822 31 A HN 0.861 nan 8.150 nan 0.000 0.444 32 A N -0.526 122.211 122.820 -0.138 0.000 1.933 32 A HA -0.159 4.159 4.320 -0.002 0.000 0.218 32 A C 2.173 179.652 177.584 -0.175 0.000 1.175 32 A CA 1.949 53.954 52.037 -0.054 0.000 0.628 32 A CB -0.424 18.635 19.000 0.097 0.000 0.814 32 A HN 0.445 nan 8.150 nan 0.000 0.444 33 K N -0.854 119.287 120.400 -0.432 0.000 2.002 33 K HA -0.136 4.182 4.320 -0.002 0.000 0.209 33 K C 1.563 177.752 176.600 -0.685 0.000 1.048 33 K CA 1.738 57.411 56.287 -1.022 0.000 0.930 33 K CB -0.414 31.351 32.500 -1.225 0.000 0.714 33 K HN 0.426 nan 8.250 nan 0.000 0.438 34 F N 1.575 121.342 119.950 -0.304 0.000 2.456 34 F HA 0.014 4.539 4.527 -0.003 0.000 0.298 34 F C 2.411 178.157 175.800 -0.089 0.000 1.104 34 F CA 0.587 58.488 58.000 -0.165 0.000 1.435 34 F CB 0.087 39.011 39.000 -0.125 0.000 1.078 34 F HN 0.076 nan 8.300 nan 0.000 0.546 35 E N -0.399 119.839 120.200 0.063 0.000 2.076 35 E HA -0.076 4.272 4.350 -0.002 0.000 0.190 35 E C 1.926 178.549 176.600 0.038 0.000 0.979 35 E CA 1.612 58.063 56.400 0.085 0.000 0.807 35 E CB -0.219 29.548 29.700 0.111 0.000 0.761 35 E HN 0.402 nan 8.360 nan 0.000 0.454 36 S N -0.969 114.714 115.700 -0.027 0.000 2.817 36 S HA 0.082 4.550 4.470 -0.002 0.000 0.262 36 S C 0.416 174.975 174.600 -0.068 0.000 1.051 36 S CA 0.186 58.380 58.200 -0.009 0.000 1.185 36 S CB 0.135 63.363 63.200 0.047 0.000 1.152 36 S HN 0.074 nan 8.310 nan 0.000 0.653 37 N N 1.304 119.869 118.700 -0.225 0.000 2.721 37 N HA -0.227 4.511 4.740 -0.002 0.000 0.249 37 N C -0.451 174.953 175.510 -0.176 0.000 1.072 37 N CA 0.917 53.761 53.050 -0.344 0.000 0.710 37 N CB -2.374 36.006 38.487 -0.178 0.000 0.993 37 N HN 0.608 nan 8.380 nan 0.000 0.547 38 F N -3.745 116.192 119.950 -0.022 0.000 3.034 38 F HA -0.263 4.263 4.527 -0.002 0.000 0.286 38 F C 0.772 176.614 175.800 0.069 0.000 0.804 38 F CA 0.650 58.662 58.000 0.019 0.000 1.161 38 F CB -2.073 36.961 39.000 0.057 0.000 1.317 38 F HN 0.417 nan 8.300 nan 0.000 0.453 39 N N 0.898 119.707 118.700 0.181 0.000 2.437 39 N HA 0.255 4.993 4.740 -0.002 0.000 0.259 39 N C 1.215 176.797 175.510 0.121 0.000 0.983 39 N CA 0.672 53.794 53.050 0.120 0.000 0.937 39 N CB 1.277 39.809 38.487 0.075 0.000 1.122 39 N HN 0.229 nan 8.380 nan 0.000 0.499 40 T N 0.108 114.726 114.554 0.107 0.000 3.035 40 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 40 T C 0.972 175.817 174.700 0.241 0.000 1.109 40 T CA 1.154 63.344 62.100 0.151 0.000 1.119 40 T CB -0.415 68.551 68.868 0.164 0.000 0.900 40 T HN 0.627 nan 8.240 nan 0.000 0.503 41 H N 0.745 119.880 119.070 0.110 0.000 2.539 41 H HA 0.587 5.142 4.556 -0.002 0.000 0.269 41 H C 1.247 176.630 175.328 0.091 0.000 0.980 41 H CA -0.548 55.559 56.048 0.099 0.000 1.152 41 H CB 0.130 29.938 29.762 0.077 0.000 1.407 41 H HN 0.480 nan 8.280 nan 0.000 0.564 42 A N 2.020 124.957 122.820 0.196 0.000 2.546 42 A HA 0.210 4.528 4.320 -0.002 0.000 0.243 42 A C 0.714 178.352 177.584 0.090 0.000 1.063 42 A CA 0.402 52.512 52.037 0.121 0.000 0.757 42 A CB -0.107 18.948 19.000 0.092 0.000 0.991 42 A HN 0.400 nan 8.150 nan 0.000 0.503 43 T N 0.519 115.089 114.554 0.027 0.000 2.909 43 T HA 0.688 5.036 4.350 -0.002 0.000 0.299 43 T C -0.966 173.687 174.700 -0.079 0.000 1.073 43 T CA -1.084 60.966 62.100 -0.083 0.000 0.999 43 T CB 1.577 70.362 68.868 -0.137 0.000 1.098 43 T HN 0.584 nan 8.240 nan 0.000 0.477 44 N N 1.403 120.027 118.700 -0.126 0.000 2.287 44 N HA 0.346 5.085 4.740 -0.002 0.000 0.289 44 N C -0.910 174.536 175.510 -0.106 0.000 1.066 44 N CA -0.813 52.191 53.050 -0.077 0.000 0.841 44 N CB 2.658 41.130 38.487 -0.026 0.000 1.599 44 N HN 0.488 nan 8.380 nan 0.000 0.476 45 R N 1.445 121.902 120.500 -0.073 0.000 2.441 45 R HA 0.301 4.639 4.340 -0.002 0.000 0.284 45 R C -0.158 176.121 176.300 -0.035 0.000 1.070 45 R CA -0.217 55.846 56.100 -0.062 0.000 1.047 45 R CB 0.492 30.767 30.300 -0.042 0.000 1.016 45 R HN 0.584 nan 8.270 nan 0.000 0.477 46 N N -0.671 118.012 118.700 -0.029 0.000 2.489 46 N HA 0.096 4.834 4.740 -0.002 0.000 0.284 46 N C 1.066 176.567 175.510 -0.015 0.000 1.158 46 N CA -0.411 52.632 53.050 -0.013 0.000 0.965 46 N CB 1.282 39.766 38.487 -0.005 0.000 1.195 46 N HN 0.514 nan 8.380 nan 0.000 0.506 47 T N -3.005 111.543 114.554 -0.009 0.000 3.035 47 T HA -0.139 4.209 4.350 -0.002 0.000 0.268 47 T C 0.873 175.562 174.700 -0.019 0.000 1.109 47 T CA 0.835 62.928 62.100 -0.011 0.000 1.119 47 T CB -0.308 68.556 68.868 -0.006 0.000 0.900 47 T HN 0.650 nan 8.240 nan 0.000 0.503 48 D N 0.641 121.026 120.400 -0.026 0.000 2.328 48 D HA 0.247 4.886 4.640 -0.002 0.000 0.226 48 D C 1.612 177.884 176.300 -0.047 0.000 1.066 48 D CA 0.459 54.435 54.000 -0.040 0.000 0.861 48 D CB -0.652 40.114 40.800 -0.056 0.000 0.912 48 D HN 0.572 nan 8.370 nan 0.000 0.521 49 G N -0.011 108.768 108.800 -0.035 0.000 2.213 49 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.236 49 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.236 49 G C 0.446 175.331 174.900 -0.025 0.000 0.991 49 G CA 0.335 45.417 45.100 -0.030 0.000 0.629 49 G HN 0.815 nan 8.290 nan 0.000 0.517 50 S N -0.375 115.305 115.700 -0.032 0.000 2.669 50 S HA 0.795 5.264 4.470 -0.002 0.000 0.270 50 S C -0.078 174.515 174.600 -0.012 0.000 1.225 50 S CA 0.576 58.770 58.200 -0.011 0.000 0.991 50 S CB 2.195 65.377 63.200 -0.030 0.000 0.987 50 S HN 0.675 nan 8.310 nan 0.000 0.552 51 T N 1.323 115.877 114.554 0.000 0.000 2.893 51 T HA 0.488 4.837 4.350 -0.002 0.000 0.293 51 T C -1.678 172.918 174.700 -0.174 0.000 1.027 51 T CA -0.686 61.316 62.100 -0.164 0.000 0.988 51 T CB 1.424 70.085 68.868 -0.344 0.000 1.043 51 T HN 0.618 nan 8.240 nan 0.000 0.461 52 D N 1.571 121.839 120.400 -0.219 0.000 2.198 52 D HA 0.424 5.062 4.640 -0.002 0.000 0.245 52 D C -0.973 175.204 176.300 -0.205 0.000 1.079 52 D CA 0.029 53.988 54.000 -0.068 0.000 0.854 52 D CB 0.836 41.650 40.800 0.023 0.000 1.148 52 D HN 0.398 nan 8.370 nan 0.000 0.456 53 Y N 0.640 121.012 120.300 0.121 0.000 2.376 53 Y HA 0.531 5.080 4.550 -0.002 0.000 0.340 53 Y C 1.132 177.104 175.900 0.120 0.000 0.965 53 Y CA -0.310 57.856 58.100 0.110 0.000 1.078 53 Y CB 2.124 40.644 38.460 0.100 0.000 1.193 53 Y HN 0.636 nan 8.280 nan 0.000 0.452 54 G N 1.984 110.941 108.800 0.261 0.000 2.660 54 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.215 54 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.215 54 G C 0.534 175.529 174.900 0.158 0.000 1.345 54 G CA -0.106 45.120 45.100 0.210 0.000 0.877 54 G HN 0.828 nan 8.290 nan 0.000 0.549 55 I N -0.192 120.452 120.570 0.124 0.000 2.454 55 I HA 0.077 4.245 4.170 -0.002 0.000 0.254 55 I C 1.943 178.100 176.117 0.067 0.000 1.156 55 I CA 1.364 62.716 61.300 0.087 0.000 1.433 55 I CB -0.131 37.892 38.000 0.039 0.000 1.082 55 I HN 0.364 nan 8.210 nan 0.000 0.432 56 L N 0.427 121.707 121.223 0.094 0.000 2.857 56 L HA 0.196 4.535 4.340 -0.002 0.000 0.249 56 L C 0.074 177.143 176.870 0.333 0.000 1.172 56 L CA -0.133 54.782 54.840 0.125 0.000 0.980 56 L CB 0.235 42.332 42.059 0.063 0.000 1.299 56 L HN 0.183 nan 8.230 nan 0.000 0.535 57 Q N 1.041 120.991 119.800 0.250 0.000 2.452 57 Q HA -0.181 4.157 4.340 -0.002 0.000 0.318 57 Q C -0.245 175.915 176.000 0.268 0.000 1.386 57 Q CA 0.980 56.925 55.803 0.237 0.000 0.872 57 Q CB -1.648 27.216 28.738 0.210 0.000 1.151 57 Q HN 0.501 nan 8.270 nan 0.000 0.417 58 I N 1.811 122.551 120.570 0.284 0.000 2.441 58 I HA 0.040 4.208 4.170 -0.002 0.000 0.287 58 I C 1.031 177.360 176.117 0.354 0.000 1.049 58 I CA -0.385 61.075 61.300 0.267 0.000 1.381 58 I CB 0.767 38.901 38.000 0.223 0.000 1.409 58 I HN 0.264 nan 8.210 nan 0.000 0.523 59 N N 3.126 122.081 118.700 0.425 0.000 2.508 59 N HA 0.142 4.881 4.740 -0.002 0.000 0.285 59 N C 0.479 176.207 175.510 0.363 0.000 1.144 59 N CA -0.642 52.627 53.050 0.365 0.000 0.978 59 N CB 1.322 39.982 38.487 0.288 0.000 1.180 59 N HN 0.535 nan 8.380 nan 0.000 0.484 60 S N 0.231 116.088 115.700 0.261 0.000 2.593 60 S HA -0.016 4.452 4.470 -0.002 0.000 0.217 60 S C 1.564 176.166 174.600 0.003 0.000 0.966 60 S CA -0.222 58.084 58.200 0.176 0.000 0.914 60 S CB -0.354 62.993 63.200 0.246 0.000 0.776 60 S HN 0.700 nan 8.310 nan 0.000 0.523 61 R N 0.116 120.555 120.500 -0.102 0.000 2.062 61 R HA 0.000 4.339 4.340 -0.002 0.000 0.229 61 R C 1.366 177.350 176.300 -0.528 0.000 1.128 61 R CA 1.652 57.527 56.100 -0.376 0.000 0.960 61 R CB -0.203 29.773 30.300 -0.539 0.000 0.855 61 R HN 0.592 nan 8.270 nan 0.000 0.432 62 W N -1.921 119.142 121.300 -0.394 0.000 2.735 62 W HA 0.184 4.843 4.660 -0.003 0.000 0.264 62 W C 1.414 177.495 176.519 -0.730 0.000 1.233 62 W CA -0.625 56.240 57.345 -0.800 0.000 1.408 62 W CB -0.005 28.531 29.460 -1.541 0.000 1.038 62 W HN 0.078 nan 8.180 nan 0.000 0.603 63 W N -0.777 120.656 121.300 0.221 0.000 2.777 63 W HA 0.213 4.871 4.660 -0.003 0.000 0.260 63 W C 0.710 177.283 176.519 0.090 0.000 1.194 63 W CA 0.038 57.471 57.345 0.146 0.000 1.447 63 W CB -0.236 29.300 29.460 0.126 0.000 1.009 63 W HN -0.348 nan 8.180 nan 0.000 0.613 64 c N -0.141 118.613 118.600 0.257 0.000 2.994 64 c HA 0.677 5.245 4.570 -0.002 0.000 0.304 64 c C -0.605 173.518 174.090 0.055 0.000 1.273 64 c CA -1.224 55.184 56.329 0.131 0.000 1.537 64 c CB 1.004 43.570 42.510 0.093 0.000 2.001 64 c HN 0.170 nan 8.230 nan 0.000 0.471 65 N N 1.007 119.712 118.700 0.007 0.000 2.419 65 N HA 0.428 5.167 4.740 -0.002 0.000 0.277 65 N C 0.120 175.598 175.510 -0.054 0.000 1.006 65 N CA -0.173 52.868 53.050 -0.014 0.000 0.923 65 N CB 1.153 39.633 38.487 -0.012 0.000 1.140 65 N HN 0.858 nan 8.380 nan 0.000 0.488 66 D N 2.059 122.437 120.400 -0.038 0.000 2.398 66 D HA 0.207 4.846 4.640 -0.002 0.000 0.210 66 D C 1.166 177.459 176.300 -0.012 0.000 1.094 66 D CA 0.306 54.272 54.000 -0.057 0.000 0.839 66 D CB -0.251 40.548 40.800 -0.001 0.000 0.963 66 D HN 0.699 nan 8.370 nan 0.000 0.506 67 G N 2.035 110.830 108.800 -0.009 0.000 2.267 67 G HA2 -0.409 3.549 3.960 -0.002 0.000 0.257 67 G HA3 -0.409 3.549 3.960 -0.002 0.000 0.257 67 G C 1.169 176.071 174.900 0.003 0.000 0.998 67 G CA 0.442 45.539 45.100 -0.005 0.000 0.620 67 G HN 0.610 nan 8.290 nan 0.000 0.529 68 R N -0.251 120.259 120.500 0.018 0.000 2.508 68 R HA 0.408 4.746 4.340 -0.002 0.000 0.300 68 R C -0.193 176.114 176.300 0.010 0.000 0.970 68 R CA 0.511 56.621 56.100 0.017 0.000 1.102 68 R CB 0.144 30.462 30.300 0.031 0.000 1.246 68 R HN 0.214 nan 8.270 nan 0.000 0.539 69 T N 4.184 118.741 114.554 0.005 0.000 2.801 69 T HA 0.323 4.671 4.350 -0.002 0.000 0.306 69 T C -2.507 172.167 174.700 -0.044 0.000 1.020 69 T CA -1.556 60.534 62.100 -0.017 0.000 0.948 69 T CB 1.564 70.426 68.868 -0.010 0.000 0.962 69 T HN 0.077 nan 8.240 nan 0.000 0.465 70 P HA 0.247 nan 4.420 nan 0.000 0.267 70 P C 1.005 178.252 177.300 -0.089 0.000 1.205 70 P CA 0.374 63.438 63.100 -0.059 0.000 0.765 70 P CB 0.382 32.049 31.700 -0.054 0.000 0.828 71 G N 1.773 110.522 108.800 -0.085 0.000 2.153 71 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.252 71 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.252 71 G C 0.423 175.235 174.900 -0.147 0.000 0.994 71 G CA 0.258 45.291 45.100 -0.111 0.000 0.698 71 G HN 0.819 nan 8.290 nan 0.000 0.521 72 S N -0.593 115.034 115.700 -0.122 0.000 2.563 72 S HA 0.201 4.670 4.470 -0.002 0.000 0.294 72 S C 1.581 176.114 174.600 -0.111 0.000 1.279 72 S CA 1.024 59.145 58.200 -0.132 0.000 1.069 72 S CB 0.780 63.938 63.200 -0.069 0.000 0.828 72 S HN 0.530 nan 8.310 nan 0.000 0.497 73 K N 3.596 123.914 120.400 -0.136 0.000 2.305 73 K HA -0.020 4.299 4.320 -0.002 0.000 0.199 73 K C 0.605 177.195 176.600 -0.017 0.000 1.047 73 K CA 0.561 56.810 56.287 -0.064 0.000 0.976 73 K CB -0.111 32.379 32.500 -0.017 0.000 0.765 73 K HN 0.824 nan 8.250 nan 0.000 0.474 74 N N 1.000 119.697 118.700 -0.006 0.000 2.705 74 N HA -0.202 4.537 4.740 -0.002 0.000 0.255 74 N C 0.090 175.654 175.510 0.089 0.000 1.008 74 N CA 0.349 53.428 53.050 0.050 0.000 0.742 74 N CB -1.343 37.162 38.487 0.030 0.000 0.906 74 N HN 0.300 nan 8.380 nan 0.000 0.541 75 L N -1.344 119.949 121.223 0.117 0.000 2.275 75 L HA -0.124 4.214 4.340 -0.002 0.000 0.215 75 L C 1.978 178.996 176.870 0.247 0.000 1.119 75 L CA 1.157 56.100 54.840 0.172 0.000 0.790 75 L CB -0.181 41.975 42.059 0.162 0.000 0.919 75 L HN 0.488 nan 8.230 nan 0.000 0.443 76 c N -0.126 118.650 118.600 0.293 0.000 2.626 76 c HA 0.106 4.675 4.570 -0.002 0.000 0.266 76 c C 0.975 175.136 174.090 0.118 0.000 1.317 76 c CA -0.600 55.853 56.329 0.206 0.000 1.716 76 c CB -1.483 41.151 42.510 0.207 0.000 1.819 76 c HN 0.594 nan 8.230 nan 0.000 0.578 77 N N 1.566 120.327 118.700 0.101 0.000 2.727 77 N HA -0.175 4.563 4.740 -0.002 0.000 0.251 77 N C -0.659 174.878 175.510 0.045 0.000 1.040 77 N CA 1.485 54.571 53.050 0.061 0.000 0.712 77 N CB -1.261 37.256 38.487 0.050 0.000 0.912 77 N HN 0.780 nan 8.380 nan 0.000 0.545 78 I N -3.956 116.642 120.570 0.046 0.000 2.827 78 I HA 0.627 4.796 4.170 -0.002 0.000 0.298 78 I C -2.778 173.341 176.117 0.003 0.000 1.235 78 I CA -2.222 59.092 61.300 0.024 0.000 1.021 78 I CB 2.897 40.914 38.000 0.028 0.000 1.259 78 I HN -0.277 nan 8.210 nan 0.000 0.427 79 P HA 0.181 nan 4.420 nan 0.000 0.275 79 P C 0.471 177.706 177.300 -0.107 0.000 1.227 79 P CA -0.223 62.842 63.100 -0.059 0.000 0.781 79 P CB 1.297 32.965 31.700 -0.054 0.000 0.906 80 c N 1.419 119.893 118.600 -0.211 0.000 2.419 80 c HA -0.123 4.445 4.570 -0.002 0.000 0.281 80 c C 2.911 176.769 174.090 -0.388 0.000 1.336 80 c CA 1.642 57.724 56.329 -0.411 0.000 1.770 80 c CB -1.884 40.046 42.510 -0.967 0.000 1.929 80 c HN 0.716 nan 8.230 nan 0.000 0.509 81 S N 2.017 117.558 115.700 -0.266 0.000 2.419 81 S HA -0.143 4.326 4.470 -0.002 0.000 0.235 81 S C 1.876 176.441 174.600 -0.058 0.000 1.019 81 S CA 1.392 59.510 58.200 -0.137 0.000 0.982 81 S CB -0.493 62.657 63.200 -0.084 0.000 0.789 81 S HN 0.659 nan 8.310 nan 0.000 0.490 82 A N 1.414 124.203 122.820 -0.051 0.000 2.121 82 A HA 0.284 4.603 4.320 -0.002 0.000 0.218 82 A C 2.059 179.653 177.584 0.016 0.000 1.154 82 A CA 0.837 52.868 52.037 -0.010 0.000 0.679 82 A CB -0.650 18.344 19.000 -0.009 0.000 0.795 82 A HN 0.595 nan 8.150 nan 0.000 0.458 83 L N -0.905 120.327 121.223 0.016 0.000 2.591 83 L HA 0.131 4.469 4.340 -0.002 0.000 0.228 83 L C 1.331 178.275 176.870 0.123 0.000 1.133 83 L CA 0.129 55.012 54.840 0.070 0.000 0.880 83 L CB -0.107 42.012 42.059 0.099 0.000 1.033 83 L HN 0.337 nan 8.230 nan 0.000 0.450 84 L N -1.473 119.822 121.223 0.119 0.000 2.640 84 L HA 0.144 4.482 4.340 -0.002 0.000 0.230 84 L C 1.350 178.346 176.870 0.210 0.000 1.123 84 L CA -0.130 54.824 54.840 0.190 0.000 0.900 84 L CB 0.289 42.441 42.059 0.156 0.000 1.146 84 L HN 0.111 nan 8.230 nan 0.000 0.484 85 S N -0.828 114.955 115.700 0.139 0.000 2.593 85 S HA 0.057 4.526 4.470 -0.002 0.000 0.269 85 S C 1.449 176.135 174.600 0.144 0.000 1.334 85 S CA -0.245 58.032 58.200 0.127 0.000 1.015 85 S CB 1.395 64.641 63.200 0.078 0.000 0.912 85 S HN 0.183 nan 8.310 nan 0.000 0.541 86 S N 1.349 117.124 115.700 0.125 0.000 2.423 86 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 86 S C 0.526 175.231 174.600 0.175 0.000 1.014 86 S CA 0.639 58.913 58.200 0.123 0.000 0.965 86 S CB -0.340 62.883 63.200 0.039 0.000 0.785 86 S HN 0.838 nan 8.310 nan 0.000 0.495 87 D N 1.715 122.183 120.400 0.113 0.000 2.339 87 D HA 0.082 4.721 4.640 -0.002 0.000 0.256 87 D C 0.946 177.282 176.300 0.060 0.000 1.214 87 D CA -0.316 53.737 54.000 0.088 0.000 0.877 87 D CB 0.512 41.340 40.800 0.046 0.000 1.111 87 D HN 0.353 nan 8.370 nan 0.000 0.478 88 I N 0.831 121.416 120.570 0.025 0.000 3.684 88 I HA 0.010 4.179 4.170 -0.002 0.000 0.304 88 I C 1.239 177.315 176.117 -0.069 0.000 1.278 88 I CA -0.276 60.995 61.300 -0.049 0.000 1.272 88 I CB -0.118 37.779 38.000 -0.172 0.000 1.029 88 I HN 0.085 nan 8.210 nan 0.000 0.458 89 T N 1.953 116.478 114.554 -0.050 0.000 2.635 89 T HA -0.217 4.131 4.350 -0.002 0.000 0.267 89 T C 2.157 176.818 174.700 -0.065 0.000 1.040 89 T CA 2.168 64.228 62.100 -0.066 0.000 1.156 89 T CB -0.268 68.573 68.868 -0.044 0.000 0.863 89 T HN 0.640 nan 8.240 nan 0.000 0.430 90 A N 1.084 123.883 122.820 -0.035 0.000 1.930 90 A HA -0.069 4.249 4.320 -0.002 0.000 0.217 90 A C 2.635 180.203 177.584 -0.028 0.000 1.175 90 A CA 1.889 53.912 52.037 -0.024 0.000 0.627 90 A CB -0.842 18.156 19.000 -0.003 0.000 0.815 90 A HN 0.432 nan 8.150 nan 0.000 0.443 91 S N -0.510 115.175 115.700 -0.025 0.000 2.368 91 S HA -0.127 4.341 4.470 -0.002 0.000 0.225 91 S C 1.894 176.449 174.600 -0.076 0.000 1.030 91 S CA 1.472 59.660 58.200 -0.019 0.000 0.999 91 S CB -0.386 62.808 63.200 -0.009 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.784 122.614 119.914 -0.141 0.000 2.358 92 V HA -0.131 3.988 4.120 -0.002 0.000 0.246 92 V C 2.099 178.044 176.094 -0.249 0.000 1.047 92 V CA 1.436 63.590 62.300 -0.244 0.000 1.035 92 V CB -0.730 30.920 31.823 -0.287 0.000 0.658 92 V HN 0.414 nan 8.190 nan 0.000 0.452 93 N N -0.527 118.069 118.700 -0.174 0.000 2.166 93 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 93 N C 1.856 177.295 175.510 -0.119 0.000 1.019 93 N CA 1.747 54.705 53.050 -0.154 0.000 0.856 93 N CB -0.804 37.626 38.487 -0.095 0.000 0.993 93 N HN 0.558 nan 8.380 nan 0.000 0.426 94 c N 0.927 119.480 118.600 -0.077 0.000 2.446 94 c HA 0.159 4.727 4.570 -0.002 0.000 0.277 94 c C 2.765 176.789 174.090 -0.111 0.000 1.275 94 c CA 0.930 57.225 56.329 -0.056 0.000 1.727 94 c CB -1.211 41.299 42.510 0.000 0.000 2.010 94 c HN 0.464 nan 8.230 nan 0.000 0.486 95 A N 0.447 123.230 122.820 -0.061 0.000 1.940 95 A HA -0.217 4.101 4.320 -0.002 0.000 0.219 95 A C 2.196 179.798 177.584 0.031 0.000 1.176 95 A CA 1.963 54.056 52.037 0.093 0.000 0.631 95 A CB -0.607 18.422 19.000 0.047 0.000 0.814 95 A HN 0.776 nan 8.150 nan 0.000 0.446 96 K N -0.513 119.761 120.400 -0.210 0.000 2.097 96 K HA -0.172 4.146 4.320 -0.002 0.000 0.206 96 K C 2.183 178.802 176.600 0.032 0.000 1.049 96 K CA 1.648 57.776 56.287 -0.264 0.000 0.933 96 K CB -0.134 32.011 32.500 -0.591 0.000 0.717 96 K HN 0.542 nan 8.250 nan 0.000 0.442 97 K N 1.394 121.774 120.400 -0.033 0.000 2.057 97 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 97 K C 1.965 178.506 176.600 -0.097 0.000 1.049 97 K CA 1.129 57.417 56.287 0.002 0.000 0.931 97 K CB -0.042 32.475 32.500 0.030 0.000 0.714 97 K HN 0.023 nan 8.250 nan 0.000 0.440 98 I N 0.991 121.335 120.570 -0.377 0.000 2.163 98 I HA -0.255 3.914 4.170 -0.002 0.000 0.243 98 I C 2.334 178.323 176.117 -0.213 0.000 1.085 98 I CA 1.340 62.237 61.300 -0.672 0.000 1.347 98 I CB -0.365 36.985 38.000 -1.084 0.000 1.044 98 I HN 0.252 nan 8.210 nan 0.000 0.408 99 A N 0.278 123.143 122.820 0.076 0.000 2.168 99 A HA -0.133 4.185 4.320 -0.002 0.000 0.215 99 A C 2.330 180.041 177.584 0.212 0.000 1.152 99 A CA 1.498 53.671 52.037 0.227 0.000 0.716 99 A CB -0.604 18.717 19.000 0.535 0.000 0.794 99 A HN 0.528 nan 8.150 nan 0.000 0.465 100 S N -0.478 115.328 115.700 0.178 0.000 2.562 100 S HA 0.277 4.746 4.470 -0.002 0.000 0.221 100 S C 1.153 175.799 174.600 0.078 0.000 0.975 100 S CA 0.362 58.642 58.200 0.134 0.000 0.918 100 S CB -0.612 62.675 63.200 0.145 0.000 0.772 100 S HN 0.621 nan 8.310 nan 0.000 0.531 101 G N 0.261 109.094 108.800 0.054 0.000 2.684 101 G HA2 0.436 4.394 3.960 -0.002 0.000 0.255 101 G HA3 0.436 4.394 3.960 -0.002 0.000 0.255 101 G C 1.027 175.941 174.900 0.024 0.000 1.219 101 G CA -0.356 44.762 45.100 0.030 0.000 0.901 101 G HN 0.344 nan 8.290 nan 0.000 0.548 102 G N 0.378 109.182 108.800 0.007 0.000 2.442 102 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.219 102 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.219 102 G C 1.380 176.297 174.900 0.029 0.000 1.141 102 G CA 1.274 46.382 45.100 0.014 0.000 0.763 102 G HN 0.732 nan 8.290 nan 0.000 0.554 103 N N 0.781 119.492 118.700 0.020 0.000 2.322 103 N HA 0.252 4.990 4.740 -0.002 0.000 0.194 103 N C 1.326 176.871 175.510 0.057 0.000 1.126 103 N CA 0.824 53.900 53.050 0.042 0.000 0.845 103 N CB -0.181 38.323 38.487 0.028 0.000 0.976 103 N HN 0.532 nan 8.380 nan 0.000 0.475 104 G N 1.797 110.630 108.800 0.055 0.000 2.611 104 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.301 104 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.301 104 G C 0.765 175.593 174.900 -0.121 0.000 1.233 104 G CA 0.673 45.818 45.100 0.075 0.000 0.993 104 G HN 0.307 nan 8.290 nan 0.000 0.553 105 M N 1.660 120.980 119.600 -0.467 0.000 2.630 105 M HA 0.024 4.503 4.480 -0.002 0.000 0.254 105 M C 2.037 178.140 176.300 -0.327 0.000 1.092 105 M CA 0.634 55.464 55.300 -0.783 0.000 1.087 105 M CB -0.385 30.844 32.600 -2.285 0.000 1.453 105 M HN 0.470 nan 8.290 nan 0.000 0.509 106 N N 1.073 119.773 118.700 -0.000 0.000 2.519 106 N HA -0.090 4.648 4.740 -0.002 0.000 0.186 106 N C 1.599 177.165 175.510 0.093 0.000 1.062 106 N CA 1.075 54.267 53.050 0.236 0.000 0.910 106 N CB -0.036 38.578 38.487 0.211 0.000 0.958 106 N HN 0.356 nan 8.380 nan 0.000 0.445 107 A N 0.346 123.112 122.820 -0.090 0.000 2.070 107 A HA -0.115 4.203 4.320 -0.002 0.000 0.220 107 A C 0.695 178.086 177.584 -0.322 0.000 1.159 107 A CA 0.546 52.414 52.037 -0.281 0.000 0.656 107 A CB -0.235 18.405 19.000 -0.601 0.000 0.800 107 A HN 0.299 nan 8.150 nan 0.000 0.453 108 W N 0.350 121.641 121.300 -0.015 0.000 2.311 108 W HA 0.373 5.031 4.660 -0.003 0.000 0.317 108 W C 0.602 177.196 176.519 0.126 0.000 1.065 108 W CA -0.797 56.571 57.345 0.038 0.000 1.364 108 W CB 0.925 30.372 29.460 -0.021 0.000 1.233 108 W HN -0.005 nan 8.180 nan 0.000 0.409 109 V N 3.651 123.707 119.914 0.236 0.000 2.407 109 V HA -0.318 3.800 4.120 -0.002 0.000 0.248 109 V C 2.259 178.447 176.094 0.156 0.000 1.055 109 V CA 2.573 64.973 62.300 0.167 0.000 1.049 109 V CB -0.938 30.948 31.823 0.105 0.000 0.662 109 V HN 0.670 nan 8.190 nan 0.000 0.455 110 A N -1.046 121.885 122.820 0.186 0.000 1.969 110 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 110 A C 1.934 179.565 177.584 0.077 0.000 1.169 110 A CA 1.583 53.685 52.037 0.110 0.000 0.635 110 A CB -0.803 18.295 19.000 0.164 0.000 0.810 110 A HN 0.743 nan 8.150 nan 0.000 0.445 111 W N 0.751 122.053 121.300 0.003 0.000 2.355 111 W HA -0.192 4.468 4.660 0.001 0.000 0.309 111 W C 2.352 178.826 176.519 -0.074 0.000 1.206 111 W CA 2.033 59.335 57.345 -0.072 0.000 1.284 111 W CB -0.188 29.215 29.460 -0.095 0.000 1.145 111 W HN 0.289 nan 8.180 nan 0.000 0.502 112 R N 0.240 120.803 120.500 0.105 0.000 2.091 112 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 112 R C 1.743 177.882 176.300 -0.268 0.000 1.136 112 R CA 2.286 58.305 56.100 -0.136 0.000 0.959 112 R CB -0.629 29.736 30.300 0.109 0.000 0.856 112 R HN 0.322 nan 8.270 nan 0.000 0.437 113 N N -0.990 117.597 118.700 -0.189 0.000 2.333 113 N HA -0.009 4.730 4.740 -0.002 0.000 0.178 113 N C 1.140 176.459 175.510 -0.318 0.000 1.018 113 N CA 0.534 53.459 53.050 -0.208 0.000 0.882 113 N CB 0.349 38.753 38.487 -0.138 0.000 0.984 113 N HN 0.043 nan 8.380 nan 0.000 0.434 114 R N -1.030 119.200 120.500 -0.451 0.000 2.419 114 R HA 0.341 4.679 4.340 -0.002 0.000 0.235 114 R C 0.719 176.705 176.300 -0.523 0.000 0.899 114 R CA 0.245 55.955 56.100 -0.650 0.000 1.048 114 R CB -0.113 29.355 30.300 -1.387 0.000 1.182 114 R HN 0.276 nan 8.270 nan 0.000 0.544 115 c N 0.297 118.581 118.600 -0.527 0.000 2.426 115 c HA 0.257 4.825 4.570 -0.002 0.000 0.436 115 c C 1.163 174.893 174.090 -0.601 0.000 1.380 115 c CA -0.534 55.519 56.329 -0.461 0.000 2.446 115 c CB 0.312 42.527 42.510 -0.493 0.000 2.794 115 c HN 0.249 nan 8.230 nan 0.000 0.559 116 K N 1.215 120.954 120.400 -1.102 0.000 2.511 116 K HA 0.283 4.601 4.320 -0.002 0.000 0.280 116 K C 1.193 177.546 176.600 -0.411 0.000 1.008 116 K CA 1.374 57.069 56.287 -0.986 0.000 1.050 116 K CB -0.154 31.618 32.500 -1.213 0.000 0.889 116 K HN 0.697 nan 8.250 nan 0.000 0.484 117 G N 2.336 111.006 108.800 -0.217 0.000 2.225 117 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.254 117 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.254 117 G C 0.274 175.124 174.900 -0.083 0.000 0.988 117 G CA 0.668 45.699 45.100 -0.114 0.000 0.625 117 G HN 0.895 nan 8.290 nan 0.000 0.527 118 T N -1.575 112.929 114.554 -0.084 0.000 2.824 118 T HA 0.493 4.842 4.350 -0.002 0.000 0.277 118 T C 0.086 174.781 174.700 -0.007 0.000 0.975 118 T CA 0.362 62.443 62.100 -0.032 0.000 0.966 118 T CB 1.668 70.539 68.868 0.006 0.000 1.054 118 T HN 0.129 nan 8.240 nan 0.000 0.533 119 D N 1.091 121.485 120.400 -0.008 0.000 2.489 119 D HA 0.085 4.723 4.640 -0.002 0.000 0.237 119 D C 1.500 177.851 176.300 0.086 0.000 1.212 119 D CA -0.428 53.545 54.000 -0.045 0.000 1.058 119 D CB -0.395 40.368 40.800 -0.062 0.000 1.098 119 D HN 0.514 nan 8.370 nan 0.000 0.509 120 V N 1.015 121.034 119.914 0.174 0.000 3.141 120 V HA -0.115 4.003 4.120 -0.002 0.000 0.265 120 V C 1.641 178.037 176.094 0.504 0.000 1.126 120 V CA 1.027 63.590 62.300 0.439 0.000 1.141 120 V CB -1.146 30.910 31.823 0.387 0.000 0.743 120 V HN 0.535 nan 8.190 nan 0.000 0.492 121 H N 1.261 120.455 119.070 0.207 0.000 2.456 121 H HA 0.018 4.573 4.556 -0.001 0.000 0.296 121 H C 2.457 177.860 175.328 0.124 0.000 1.079 121 H CA 0.870 57.014 56.048 0.160 0.000 1.322 121 H CB 0.040 29.864 29.762 0.104 0.000 1.388 121 H HN 0.595 nan 8.280 nan 0.000 0.538 122 A N 1.013 123.937 122.820 0.174 0.000 1.986 122 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 122 A C 1.563 179.097 177.584 -0.083 0.000 1.171 122 A CA 1.314 53.333 52.037 -0.031 0.000 0.640 122 A CB -0.945 17.938 19.000 -0.195 0.000 0.811 122 A HN 0.522 nan 8.150 nan 0.000 0.451 123 W N -0.052 121.328 121.300 0.134 0.000 2.595 123 W HA 0.086 4.744 4.660 -0.003 0.000 0.257 123 W C 1.657 178.238 176.519 0.104 0.000 1.267 123 W CA 0.915 58.339 57.345 0.132 0.000 1.300 123 W CB -0.140 29.419 29.460 0.165 0.000 1.120 123 W HN 0.530 nan 8.180 nan 0.000 0.618 124 I N -2.788 117.933 120.570 0.251 0.000 4.154 124 I HA 0.343 4.512 4.170 -0.002 0.000 0.334 124 I C 0.734 176.904 176.117 0.088 0.000 1.371 124 I CA -0.496 60.897 61.300 0.156 0.000 1.110 124 I CB -0.207 37.875 38.000 0.137 0.000 1.085 124 I HN -0.350 nan 8.210 nan 0.000 0.398 125 R N 1.992 122.533 120.500 0.069 0.000 2.543 125 R HA 0.382 4.721 4.340 -0.002 0.000 0.277 125 R C 1.180 177.492 176.300 0.020 0.000 1.074 125 R CA 0.833 56.955 56.100 0.037 0.000 1.076 125 R CB 0.724 31.038 30.300 0.024 0.000 0.993 125 R HN 0.505 nan 8.270 nan 0.000 0.459 126 G N 1.228 110.037 108.800 0.016 0.000 2.179 126 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.260 126 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.260 126 G C 0.086 174.994 174.900 0.013 0.000 0.977 126 G CA 0.076 45.182 45.100 0.010 0.000 0.641 126 G HN 0.623 nan 8.290 nan 0.000 0.533 127 c N 2.109 120.722 118.600 0.021 0.000 2.401 127 c HA 0.709 5.277 4.570 -0.002 0.000 0.365 127 c C 0.806 174.904 174.090 0.013 0.000 1.250 127 c CA -1.189 55.151 56.329 0.018 0.000 2.131 127 c CB 0.937 43.463 42.510 0.027 0.000 2.445 127 c HN 0.426 nan 8.230 nan 0.000 0.550 128 R N 3.008 123.512 120.500 0.007 0.000 2.202 128 R HA 0.624 4.962 4.340 -0.002 0.000 0.334 128 R C -0.647 175.654 176.300 0.003 0.000 1.036 128 R CA 0.093 56.196 56.100 0.004 0.000 0.878 128 R CB 0.301 30.602 30.300 0.001 0.000 1.067 128 R HN 0.690 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.225 121.223 0.003 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.840 54.840 0.000 0.000 0.813 129 L CB 0.000 42.062 42.059 0.005 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502