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 2jba_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARRILVVEDE APIREMVCFV LEQNGFQPVE AEDYDSAVNQ LNEPWPDLIL DATA SEQUENCE LAWMLPGGSG IQFIKHLKRE SMTRDIPVVM LTARGEEEDR VRGLETGADD DATA SEQUENCE CITKPFSPKE LVARIKAVMR R 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 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.949 19.000 -0.086 0.000 0.831 3 R N 0.893 121.412 120.500 0.032 0.000 2.442 3 R HA 0.395 4.734 4.340 -0.002 0.000 0.291 3 R C 0.056 176.493 176.300 0.228 0.000 1.069 3 R CA -0.171 56.018 56.100 0.149 0.000 1.022 3 R CB 0.509 30.941 30.300 0.221 0.000 0.976 3 R HN 0.440 nan 8.270 nan 0.000 0.443 4 R N 3.659 124.250 120.500 0.151 0.000 2.234 4 R HA 0.211 4.550 4.340 -0.002 0.000 0.324 4 R C -0.609 175.746 176.300 0.091 0.000 1.054 4 R CA -0.332 55.835 56.100 0.112 0.000 0.912 4 R CB 0.559 30.908 30.300 0.082 0.000 1.030 4 R HN 0.427 nan 8.270 nan 0.000 0.455 5 I N 6.351 126.953 120.570 0.053 0.000 2.382 5 I HA 0.177 4.346 4.170 -0.002 0.000 0.286 5 I C -0.586 175.522 176.117 -0.015 0.000 1.002 5 I CA -1.086 60.203 61.300 -0.019 0.000 1.135 5 I CB 1.212 39.127 38.000 -0.142 0.000 1.288 5 I HN 0.526 nan 8.210 nan 0.000 0.448 6 L N 8.521 129.741 121.223 -0.004 0.000 2.278 6 L HA 0.355 4.694 4.340 -0.002 0.000 0.287 6 L C -0.338 176.507 176.870 -0.041 0.000 1.072 6 L CA 0.025 54.859 54.840 -0.010 0.000 0.819 6 L CB 1.012 43.086 42.059 0.025 0.000 1.176 6 L HN 0.311 nan 8.230 nan 0.000 0.435 7 V N 6.656 126.540 119.914 -0.051 0.000 2.294 7 V HA 0.289 4.408 4.120 -0.002 0.000 0.272 7 V C -0.152 175.893 176.094 -0.082 0.000 1.027 7 V CA -0.631 61.636 62.300 -0.055 0.000 0.823 7 V CB 1.236 33.042 31.823 -0.027 0.000 1.030 7 V HN 0.483 nan 8.190 nan 0.000 0.457 8 V N 4.509 124.351 119.914 -0.120 0.000 2.288 8 V HA 0.565 4.684 4.120 -0.002 0.000 0.266 8 V C -0.159 175.861 176.094 -0.123 0.000 1.048 8 V CA -0.228 61.961 62.300 -0.184 0.000 0.842 8 V CB 0.877 32.489 31.823 -0.351 0.000 1.064 8 V HN 0.948 nan 8.190 nan 0.000 0.472 9 E N 3.243 123.395 120.200 -0.079 0.000 2.307 9 E HA 0.281 4.630 4.350 -0.002 0.000 0.280 9 E C 0.093 176.677 176.600 -0.025 0.000 0.900 9 E CA -0.475 55.904 56.400 -0.034 0.000 0.790 9 E CB 1.622 31.319 29.700 -0.004 0.000 1.261 9 E HN 0.507 nan 8.360 nan 0.000 0.405 10 D N 2.862 123.254 120.400 -0.013 0.000 2.348 10 D HA -0.047 4.592 4.640 -0.002 0.000 0.211 10 D C 0.122 176.420 176.300 -0.002 0.000 0.998 10 D CA -0.022 53.973 54.000 -0.007 0.000 0.873 10 D CB 0.305 41.106 40.800 0.001 0.000 0.925 10 D HN 0.341 nan 8.370 nan 0.000 0.524 11 E N 0.699 120.900 120.200 0.002 0.000 2.003 11 E HA 0.381 4.730 4.350 -0.002 0.000 0.279 11 E C 1.037 177.631 176.600 -0.009 0.000 1.132 11 E CA -0.095 56.303 56.400 -0.003 0.000 0.888 11 E CB 0.846 30.545 29.700 -0.002 0.000 1.056 11 E HN 0.119 nan 8.360 nan 0.000 0.399 12 A N 6.775 129.588 122.820 -0.011 0.000 1.892 12 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 12 A C -0.525 177.050 177.584 -0.015 0.000 1.188 12 A CA 1.353 53.384 52.037 -0.011 0.000 0.631 12 A CB -1.403 17.590 19.000 -0.012 0.000 0.822 12 A HN 0.634 nan 8.150 nan 0.000 0.447 13 P HA -0.138 nan 4.420 nan 0.000 0.216 13 P C 1.397 178.675 177.300 -0.037 0.000 1.150 13 P CA 0.910 63.989 63.100 -0.036 0.000 0.837 13 P CB -0.147 31.525 31.700 -0.046 0.000 0.786 14 I N -0.605 119.942 120.570 -0.038 0.000 2.233 14 I HA -0.129 4.040 4.170 -0.002 0.000 0.243 14 I C 2.649 178.773 176.117 0.013 0.000 1.093 14 I CA 1.209 62.483 61.300 -0.043 0.000 1.380 14 I CB -1.136 36.833 38.000 -0.052 0.000 1.067 14 I HN -0.011 nan 8.210 nan 0.000 0.413 15 R N 1.276 121.786 120.500 0.016 0.000 2.091 15 R HA -0.197 4.142 4.340 -0.002 0.000 0.238 15 R C 2.104 178.431 176.300 0.045 0.000 1.136 15 R CA 1.701 57.819 56.100 0.030 0.000 0.959 15 R CB -0.005 30.301 30.300 0.009 0.000 0.856 15 R HN 0.418 nan 8.270 nan 0.000 0.437 16 E N -0.032 120.188 120.200 0.033 0.000 2.107 16 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 16 E C 2.025 178.679 176.600 0.090 0.000 0.982 16 E CA 1.002 57.432 56.400 0.050 0.000 0.809 16 E CB -0.121 29.587 29.700 0.014 0.000 0.756 16 E HN 0.348 nan 8.360 nan 0.000 0.459 17 M N 1.142 120.779 119.600 0.061 0.000 2.086 17 M HA -0.147 4.332 4.480 -0.002 0.000 0.261 17 M C 2.220 178.634 176.300 0.189 0.000 1.067 17 M CA 1.381 56.742 55.300 0.101 0.000 1.116 17 M CB -0.206 32.411 32.600 0.029 0.000 1.348 17 M HN 0.008 nan 8.290 nan 0.000 0.407 18 V N 0.338 120.353 119.914 0.168 0.000 2.287 18 V HA -0.349 3.770 4.120 -0.002 0.000 0.248 18 V C 2.593 178.763 176.094 0.126 0.000 1.053 18 V CA 2.011 64.421 62.300 0.183 0.000 1.027 18 V CB -1.052 30.871 31.823 0.166 0.000 0.646 18 V HN 0.630 nan 8.190 nan 0.000 0.447 19 C N -0.861 118.509 119.300 0.116 0.000 2.425 19 C HA -0.135 4.324 4.460 -0.002 0.000 0.277 19 C C 2.532 177.602 174.990 0.133 0.000 1.280 19 C CA 0.934 60.010 59.018 0.097 0.000 1.744 19 C CB -1.230 26.561 27.740 0.085 0.000 1.989 19 C HN 0.651 nan 8.230 nan 0.000 0.491 20 F N 1.356 121.330 119.950 0.040 0.000 2.102 20 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 20 F C 2.266 178.101 175.800 0.057 0.000 1.105 20 F CA 1.809 59.834 58.000 0.042 0.000 1.239 20 F CB -0.256 38.764 39.000 0.034 0.000 0.991 20 F HN 0.003 nan 8.300 nan 0.000 0.474 21 V N 0.819 120.826 119.914 0.156 0.000 2.295 21 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 21 V C 2.391 178.505 176.094 0.032 0.000 1.049 21 V CA 1.975 64.321 62.300 0.077 0.000 1.024 21 V CB -0.700 31.215 31.823 0.153 0.000 0.648 21 V HN 0.365 nan 8.190 nan 0.000 0.447 22 L N -0.296 120.960 121.223 0.054 0.000 2.046 22 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 22 L C 2.575 179.540 176.870 0.158 0.000 1.077 22 L CA 1.925 56.833 54.840 0.114 0.000 0.747 22 L CB -0.589 41.461 42.059 -0.015 0.000 0.896 22 L HN 0.418 nan 8.230 nan 0.000 0.432 23 E N -0.235 119.985 120.200 0.032 0.000 2.106 23 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 23 E C 2.166 178.719 176.600 -0.079 0.000 0.984 23 E CA 0.867 57.259 56.400 -0.013 0.000 0.806 23 E CB 0.203 29.871 29.700 -0.053 0.000 0.750 23 E HN 0.419 nan 8.360 nan 0.000 0.458 24 Q N 0.008 119.701 119.800 -0.178 0.000 2.369 24 Q HA -0.070 4.269 4.340 -0.002 0.000 0.206 24 Q C 1.287 177.238 176.000 -0.083 0.000 0.963 24 Q CA 0.614 56.303 55.803 -0.191 0.000 0.894 24 Q CB -0.162 28.375 28.738 -0.334 0.000 0.965 24 Q HN 0.353 nan 8.270 nan 0.000 0.475 25 N N -0.510 118.185 118.700 -0.009 0.000 2.270 25 N HA 0.003 4.742 4.740 -0.002 0.000 0.198 25 N C 0.453 175.917 175.510 -0.077 0.000 1.117 25 N CA 0.592 53.655 53.050 0.021 0.000 0.845 25 N CB 0.516 39.100 38.487 0.161 0.000 0.980 25 N HN 0.300 nan 8.380 nan 0.000 0.486 26 G N 0.465 109.220 108.800 -0.075 0.000 2.176 26 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.253 26 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.253 26 G C 0.005 174.789 174.900 -0.194 0.000 0.979 26 G CA -0.126 44.884 45.100 -0.151 0.000 0.641 26 G HN 0.256 nan 8.290 nan 0.000 0.530 27 F N 0.451 120.382 119.950 -0.033 0.000 2.435 27 F HA 0.524 5.050 4.527 -0.002 0.000 0.316 27 F C 1.193 176.980 175.800 -0.022 0.000 1.220 27 F CA 0.365 58.351 58.000 -0.023 0.000 1.241 27 F CB 0.663 39.651 39.000 -0.020 0.000 1.234 27 F HN 0.060 nan 8.300 nan 0.000 0.569 28 Q N 3.829 123.759 119.800 0.216 0.000 2.506 28 Q HA 0.304 4.643 4.340 -0.002 0.000 0.242 28 Q C -2.666 173.391 176.000 0.096 0.000 1.060 28 Q CA -2.230 53.640 55.803 0.111 0.000 0.826 28 Q CB 0.870 29.651 28.738 0.071 0.000 1.169 28 Q HN 0.148 nan 8.270 nan 0.000 0.521 29 P HA 0.106 nan 4.420 nan 0.000 0.278 29 P C -0.886 176.427 177.300 0.022 0.000 1.238 29 P CA -0.230 62.891 63.100 0.035 0.000 0.794 29 P CB 1.478 33.196 31.700 0.031 0.000 0.955 30 V N 2.936 122.854 119.914 0.006 0.000 2.483 30 V HA 0.249 4.368 4.120 -0.002 0.000 0.297 30 V C 0.315 176.398 176.094 -0.017 0.000 1.027 30 V CA -0.623 61.675 62.300 -0.004 0.000 0.855 30 V CB 1.576 33.395 31.823 -0.008 0.000 0.995 30 V HN 0.482 nan 8.190 nan 0.000 0.424 31 E N 2.913 123.102 120.200 -0.018 0.000 2.283 31 E HA 0.676 5.025 4.350 -0.002 0.000 0.278 31 E C -0.239 176.331 176.600 -0.049 0.000 1.027 31 E CA -0.359 56.025 56.400 -0.027 0.000 0.843 31 E CB 1.806 31.498 29.700 -0.013 0.000 1.062 31 E HN 0.815 nan 8.360 nan 0.000 0.401 32 A N 2.983 125.759 122.820 -0.073 0.000 2.411 32 A HA 0.155 4.474 4.320 -0.002 0.000 0.285 32 A C 0.404 177.930 177.584 -0.097 0.000 1.129 32 A CA -0.699 51.275 52.037 -0.104 0.000 0.736 32 A CB 0.499 19.396 19.000 -0.172 0.000 1.186 32 A HN 0.814 nan 8.150 nan 0.000 0.445 33 E N 1.575 121.734 120.200 -0.068 0.000 2.442 33 E HA 0.093 4.441 4.350 -0.002 0.000 0.195 33 E C -0.160 176.413 176.600 -0.046 0.000 1.030 33 E CA 0.844 57.215 56.400 -0.048 0.000 0.869 33 E CB 0.025 29.708 29.700 -0.028 0.000 0.857 33 E HN 0.692 nan 8.360 nan 0.000 0.505 34 D N -1.788 118.575 120.400 -0.061 0.000 2.677 34 D HA 0.014 4.653 4.640 -0.002 0.000 0.298 34 D C 0.109 176.375 176.300 -0.057 0.000 1.250 34 D CA -0.876 53.107 54.000 -0.029 0.000 0.888 34 D CB -0.180 40.624 40.800 0.008 0.000 1.397 34 D HN -0.140 nan 8.370 nan 0.000 0.461 35 Y N 0.359 120.591 120.300 -0.113 0.000 2.114 35 Y HA -0.122 4.427 4.550 -0.002 0.000 0.284 35 Y C 1.455 177.293 175.900 -0.104 0.000 1.143 35 Y CA 2.121 60.141 58.100 -0.133 0.000 1.135 35 Y CB -0.137 38.290 38.460 -0.055 0.000 0.980 35 Y HN 0.339 nan 8.280 nan 0.000 0.499 36 D N -0.807 119.651 120.400 0.096 0.000 2.144 36 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 36 D C 2.350 178.609 176.300 -0.068 0.000 0.984 36 D CA 1.558 55.575 54.000 0.029 0.000 0.834 36 D CB -0.315 40.528 40.800 0.071 0.000 0.955 36 D HN 0.285 nan 8.370 nan 0.000 0.465 37 S N 0.304 115.957 115.700 -0.078 0.000 2.383 37 S HA -0.165 4.304 4.470 -0.002 0.000 0.229 37 S C 2.048 176.564 174.600 -0.140 0.000 1.030 37 S CA 1.138 59.284 58.200 -0.091 0.000 1.002 37 S CB -0.172 62.980 63.200 -0.079 0.000 0.829 37 S HN 0.380 nan 8.310 nan 0.000 0.467 38 A N 1.076 123.741 122.820 -0.259 0.000 1.873 38 A HA -0.020 4.298 4.320 -0.002 0.000 0.215 38 A C 2.334 179.845 177.584 -0.123 0.000 1.186 38 A CA 1.428 53.254 52.037 -0.353 0.000 0.616 38 A CB -0.922 17.519 19.000 -0.932 0.000 0.823 38 A HN 0.335 nan 8.150 nan 0.000 0.442 39 V N 1.292 121.114 119.914 -0.153 0.000 2.392 39 V HA -0.257 3.862 4.120 -0.002 0.000 0.249 39 V C 2.006 178.094 176.094 -0.011 0.000 1.059 39 V CA 2.085 64.344 62.300 -0.070 0.000 1.051 39 V CB -1.018 30.659 31.823 -0.244 0.000 0.658 39 V HN 0.544 nan 8.190 nan 0.000 0.455 40 N N -0.043 118.635 118.700 -0.038 0.000 2.520 40 N HA -0.111 4.628 4.740 -0.002 0.000 0.185 40 N C 1.618 177.106 175.510 -0.037 0.000 1.068 40 N CA 0.724 53.758 53.050 -0.026 0.000 0.911 40 N CB -0.160 38.308 38.487 -0.032 0.000 0.961 40 N HN 0.493 nan 8.380 nan 0.000 0.446 41 Q N -0.038 119.745 119.800 -0.028 0.000 2.319 41 Q HA 0.217 4.556 4.340 -0.002 0.000 0.202 41 Q C 0.128 176.110 176.000 -0.030 0.000 0.896 41 Q CA -0.002 55.777 55.803 -0.040 0.000 0.942 41 Q CB 0.494 29.215 28.738 -0.028 0.000 1.083 41 Q HN 0.374 nan 8.270 nan 0.000 0.510 42 L N 2.822 124.060 121.223 0.025 0.000 2.466 42 L HA 0.156 4.495 4.340 -0.002 0.000 0.248 42 L C -0.453 176.361 176.870 -0.093 0.000 1.240 42 L CA -0.338 54.556 54.840 0.091 0.000 1.180 42 L CB -0.703 41.502 42.059 0.243 0.000 1.413 42 L HN 0.134 nan 8.230 nan 0.000 0.406 43 N N -1.132 117.235 118.700 -0.555 0.000 2.934 43 N HA 0.222 4.961 4.740 -0.002 0.000 0.253 43 N C -1.075 173.550 175.510 -1.475 0.000 1.466 43 N CA -1.087 51.392 53.050 -0.952 0.000 0.858 43 N CB 0.844 39.075 38.487 -0.427 0.000 1.459 43 N HN 0.127 nan 8.380 nan 0.000 0.532 44 E N 0.577 119.875 120.200 -1.503 0.000 2.344 44 E HA 0.194 4.543 4.350 -0.002 0.000 0.270 44 E C -1.848 174.501 176.600 -0.419 0.000 1.021 44 E CA -1.390 54.434 56.400 -0.961 0.000 0.887 44 E CB 0.321 29.685 29.700 -0.561 0.000 0.997 44 E HN 0.454 nan 8.360 nan 0.000 0.429 45 P HA 0.076 nan 4.420 nan 0.000 0.281 45 P C -0.692 176.544 177.300 -0.106 0.000 1.252 45 P CA -0.373 62.659 63.100 -0.113 0.000 0.778 45 P CB 0.467 32.161 31.700 -0.010 0.000 0.895 46 W N 3.298 124.607 121.300 0.014 0.000 2.150 46 W HA 0.141 4.800 4.660 -0.002 0.000 0.341 46 W C -1.899 174.633 176.519 0.021 0.000 1.276 46 W CA -1.171 56.184 57.345 0.017 0.000 1.238 46 W CB -0.063 29.403 29.460 0.011 0.000 1.128 46 W HN 0.300 nan 8.180 nan 0.000 0.581 47 P HA 0.007 nan 4.420 nan 0.000 0.271 47 P C 0.359 177.742 177.300 0.139 0.000 1.218 47 P CA 0.263 63.452 63.100 0.150 0.000 0.780 47 P CB 0.903 32.679 31.700 0.127 0.000 0.901 48 D N 0.812 121.275 120.400 0.106 0.000 2.289 48 D HA 0.070 4.709 4.640 -0.002 0.000 0.207 48 D C 0.554 176.888 176.300 0.056 0.000 0.966 48 D CA 1.001 55.053 54.000 0.086 0.000 0.868 48 D CB 0.522 41.383 40.800 0.102 0.000 0.943 48 D HN 0.206 nan 8.370 nan 0.000 0.514 49 L N 0.200 121.447 121.223 0.040 0.000 2.556 49 L HA 0.382 4.721 4.340 -0.002 0.000 0.257 49 L C -1.947 174.924 176.870 0.002 0.000 0.955 49 L CA -0.580 54.263 54.840 0.005 0.000 0.850 49 L CB 2.583 44.621 42.059 -0.036 0.000 1.398 49 L HN -0.293 nan 8.230 nan 0.000 0.412 50 I N 4.350 124.923 120.570 0.005 0.000 2.389 50 I HA 0.400 4.569 4.170 -0.002 0.000 0.288 50 I C -0.886 175.214 176.117 -0.029 0.000 0.999 50 I CA -0.468 60.842 61.300 0.017 0.000 1.129 50 I CB 1.818 39.879 38.000 0.101 0.000 1.288 50 I HN 0.400 nan 8.210 nan 0.000 0.444 51 L N 6.879 128.068 121.223 -0.057 0.000 2.275 51 L HA 0.520 4.859 4.340 -0.002 0.000 0.288 51 L C -0.891 175.928 176.870 -0.085 0.000 1.046 51 L CA -0.623 54.170 54.840 -0.078 0.000 0.805 51 L CB 1.574 43.584 42.059 -0.081 0.000 1.193 51 L HN 0.399 nan 8.230 nan 0.000 0.426 52 L N 3.920 125.074 121.223 -0.114 0.000 2.441 52 L HA 0.695 5.034 4.340 -0.002 0.000 0.270 52 L C -0.088 176.652 176.870 -0.217 0.000 0.973 52 L CA -0.181 54.565 54.840 -0.157 0.000 0.842 52 L CB 1.564 43.544 42.059 -0.132 0.000 1.239 52 L HN 0.625 nan 8.230 nan 0.000 0.406 53 A N 3.613 126.345 122.820 -0.147 0.000 2.366 53 A HA 0.291 4.610 4.320 -0.002 0.000 0.249 53 A C 0.250 177.760 177.584 -0.123 0.000 1.084 53 A CA 0.039 52.021 52.037 -0.091 0.000 0.794 53 A CB 0.136 19.139 19.000 0.006 0.000 1.034 53 A HN 0.954 nan 8.150 nan 0.000 0.491 54 W N 0.301 121.626 121.300 0.042 0.000 2.402 54 W HA 0.167 4.826 4.660 -0.002 0.000 0.286 54 W C 0.707 177.255 176.519 0.048 0.000 1.221 54 W CA 1.005 58.380 57.345 0.049 0.000 1.257 54 W CB 0.059 29.543 29.460 0.040 0.000 1.120 54 W HN 0.521 nan 8.180 nan 0.000 0.551 55 M N -0.094 119.646 119.600 0.234 0.000 2.386 55 M HA 0.497 4.976 4.480 -0.002 0.000 0.293 55 M C -1.668 174.688 176.300 0.092 0.000 1.120 55 M CA -0.767 54.623 55.300 0.151 0.000 0.909 55 M CB 1.389 34.069 32.600 0.134 0.000 1.661 55 M HN -0.197 nan 8.290 nan 0.000 0.452 56 L N 4.266 125.534 121.223 0.075 0.000 2.350 56 L HA 0.758 5.097 4.340 -0.002 0.000 0.260 56 L C -2.280 174.617 176.870 0.044 0.000 1.015 56 L CA -2.076 52.796 54.840 0.052 0.000 0.821 56 L CB 2.209 44.303 42.059 0.058 0.000 1.370 56 L HN 0.517 nan 8.230 nan 0.000 0.416 57 P HA 0.112 nan 4.420 nan 0.000 0.263 57 P C 0.692 178.017 177.300 0.042 0.000 1.195 57 P CA 0.848 63.964 63.100 0.026 0.000 0.762 57 P CB 0.615 32.327 31.700 0.019 0.000 0.799 58 G N 1.830 110.638 108.800 0.013 0.000 2.217 58 G HA2 0.027 3.986 3.960 -0.002 0.000 0.246 58 G HA3 0.027 3.986 3.960 -0.002 0.000 0.246 58 G C 0.337 175.145 174.900 -0.154 0.000 0.990 58 G CA -0.178 44.918 45.100 -0.006 0.000 0.627 58 G HN 1.023 nan 8.290 nan 0.000 0.522 59 G N -1.398 107.313 108.800 -0.149 0.000 2.340 59 G HA2 0.670 4.629 3.960 -0.002 0.000 0.298 59 G HA3 0.670 4.629 3.960 -0.002 0.000 0.298 59 G C -0.404 174.467 174.900 -0.049 0.000 1.498 59 G CA 0.647 45.504 45.100 -0.405 0.000 0.847 59 G HN 1.785 nan 8.290 nan 0.000 0.594 60 S N -0.536 115.158 115.700 -0.010 0.000 2.687 60 S HA 0.676 5.145 4.470 -0.002 0.000 0.283 60 S C 1.706 176.448 174.600 0.237 0.000 1.170 60 S CA 0.519 58.798 58.200 0.131 0.000 1.008 60 S CB 1.534 64.806 63.200 0.121 0.000 1.026 60 S HN 1.964 nan 8.310 nan 0.000 0.541 61 G N 0.969 109.879 108.800 0.184 0.000 2.440 61 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.218 61 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.218 61 G C 1.184 176.184 174.900 0.166 0.000 1.154 61 G CA 0.845 46.017 45.100 0.119 0.000 0.767 61 G HN 0.636 nan 8.290 nan 0.000 0.552 62 I N 0.982 121.662 120.570 0.183 0.000 2.208 62 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 62 I C 2.678 178.902 176.117 0.178 0.000 1.097 62 I CA 1.338 62.742 61.300 0.173 0.000 1.363 62 I CB -1.278 36.839 38.000 0.195 0.000 1.051 62 I HN 0.360 nan 8.210 nan 0.000 0.413 63 Q N 0.137 120.062 119.800 0.208 0.000 2.096 63 Q HA -0.262 4.077 4.340 -0.002 0.000 0.204 63 Q C 2.449 178.683 176.000 0.391 0.000 0.982 63 Q CA 1.859 57.803 55.803 0.235 0.000 0.850 63 Q CB -0.276 28.539 28.738 0.128 0.000 0.901 63 Q HN 0.434 nan 8.270 nan 0.000 0.422 64 F N 0.438 120.586 119.950 0.330 0.000 2.146 64 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 64 F C 1.847 177.725 175.800 0.129 0.000 1.096 64 F CA 1.092 59.215 58.000 0.205 0.000 1.275 64 F CB 0.059 39.085 39.000 0.044 0.000 1.008 64 F HN 0.066 nan 8.300 nan 0.000 0.480 65 I N 0.120 120.759 120.570 0.116 0.000 2.226 65 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 65 I C 2.113 178.215 176.117 -0.024 0.000 1.100 65 I CA 1.315 62.611 61.300 -0.006 0.000 1.374 65 I CB -0.407 37.610 38.000 0.028 0.000 1.057 65 I HN 0.034 nan 8.210 nan 0.000 0.413 66 K N -0.117 120.309 120.400 0.043 0.000 2.057 66 K HA -0.237 4.082 4.320 -0.002 0.000 0.207 66 K C 2.071 178.675 176.600 0.006 0.000 1.049 66 K CA 1.393 57.700 56.287 0.033 0.000 0.931 66 K CB -0.540 32.002 32.500 0.069 0.000 0.714 66 K HN 0.349 nan 8.250 nan 0.000 0.440 67 H N 0.122 119.147 119.070 -0.074 0.000 2.319 67 H HA -0.051 4.504 4.556 -0.002 0.000 0.299 67 H C 1.618 176.817 175.328 -0.216 0.000 1.092 67 H CA 1.876 57.848 56.048 -0.126 0.000 1.302 67 H CB -0.043 29.634 29.762 -0.141 0.000 1.373 67 H HN 0.044 nan 8.280 nan 0.000 0.497 68 L N -0.064 121.030 121.223 -0.214 0.000 2.046 68 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 68 L C 2.167 178.940 176.870 -0.162 0.000 1.077 68 L CA 1.114 55.820 54.840 -0.223 0.000 0.747 68 L CB -0.251 41.653 42.059 -0.258 0.000 0.896 68 L HN 0.197 nan 8.230 nan 0.000 0.432 69 K N 0.541 120.866 120.400 -0.125 0.000 2.366 69 K HA -0.067 4.252 4.320 -0.002 0.000 0.198 69 K C 1.862 178.402 176.600 -0.099 0.000 1.044 69 K CA 0.734 56.965 56.287 -0.093 0.000 0.973 69 K CB -0.214 32.250 32.500 -0.059 0.000 0.767 69 K HN 0.452 nan 8.250 nan 0.000 0.475 70 R N 0.532 120.955 120.500 -0.128 0.000 2.310 70 R HA 0.140 4.479 4.340 -0.002 0.000 0.202 70 R C -0.319 175.900 176.300 -0.134 0.000 0.933 70 R CA 0.259 56.286 56.100 -0.121 0.000 1.054 70 R CB 0.149 30.376 30.300 -0.121 0.000 0.985 70 R HN -0.054 nan 8.270 nan 0.000 0.489 71 E N 0.122 120.229 120.200 -0.155 0.000 2.210 71 E HA 0.252 4.601 4.350 -0.002 0.000 0.266 71 E C -0.307 176.210 176.600 -0.138 0.000 0.883 71 E CA -0.517 55.796 56.400 -0.144 0.000 0.761 71 E CB 2.207 31.810 29.700 -0.162 0.000 1.156 71 E HN -0.011 nan 8.360 nan 0.000 0.412 72 S N 1.887 117.509 115.700 -0.130 0.000 2.399 72 S HA -0.182 4.287 4.470 -0.002 0.000 0.231 72 S C 1.614 176.096 174.600 -0.197 0.000 1.022 72 S CA 1.170 59.287 58.200 -0.138 0.000 0.983 72 S CB -0.074 63.055 63.200 -0.118 0.000 0.803 72 S HN 0.502 nan 8.310 nan 0.000 0.480 73 M N 1.705 121.145 119.600 -0.267 0.000 2.394 73 M HA -0.017 4.462 4.480 -0.002 0.000 0.264 73 M C 1.748 177.787 176.300 -0.434 0.000 1.073 73 M CA 1.142 56.164 55.300 -0.463 0.000 1.111 73 M CB -0.521 31.644 32.600 -0.726 0.000 1.401 73 M HN 0.431 nan 8.290 nan 0.000 0.448 74 T N -4.174 110.225 114.554 -0.258 0.000 2.985 74 T HA 0.181 4.530 4.350 -0.002 0.000 0.254 74 T C 1.766 176.390 174.700 -0.126 0.000 1.021 74 T CA -0.125 61.876 62.100 -0.165 0.000 0.957 74 T CB -0.267 68.548 68.868 -0.088 0.000 1.047 74 T HN 0.358 nan 8.240 nan 0.000 0.511 75 R N 1.653 122.075 120.500 -0.130 0.000 2.159 75 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 75 R C 0.617 176.869 176.300 -0.080 0.000 1.131 75 R CA 1.710 57.749 56.100 -0.101 0.000 0.982 75 R CB -0.174 30.068 30.300 -0.097 0.000 0.868 75 R HN 0.283 nan 8.270 nan 0.000 0.453 76 D N -0.050 120.298 120.400 -0.085 0.000 2.363 76 D HA 0.110 4.749 4.640 -0.002 0.000 0.214 76 D C 0.108 176.379 176.300 -0.049 0.000 1.093 76 D CA 0.039 54.001 54.000 -0.063 0.000 0.837 76 D CB 0.354 41.115 40.800 -0.065 0.000 0.948 76 D HN 0.244 nan 8.370 nan 0.000 0.507 77 I N 3.505 124.046 120.570 -0.048 0.000 2.533 77 I HA 0.051 4.220 4.170 -0.002 0.000 0.284 77 I C -1.951 174.158 176.117 -0.012 0.000 1.109 77 I CA -1.495 59.794 61.300 -0.018 0.000 1.412 77 I CB 0.445 38.449 38.000 0.006 0.000 1.396 77 I HN -0.317 nan 8.210 nan 0.000 0.543 78 P HA 0.098 nan 4.420 nan 0.000 0.268 78 P C -0.770 176.523 177.300 -0.012 0.000 1.204 78 P CA -0.030 63.062 63.100 -0.012 0.000 0.768 78 P CB 0.800 32.493 31.700 -0.013 0.000 0.842 79 V N 4.104 124.006 119.914 -0.020 0.000 2.487 79 V HA 0.308 4.427 4.120 -0.002 0.000 0.298 79 V C 0.076 176.140 176.094 -0.050 0.000 1.028 79 V CA -0.682 61.602 62.300 -0.026 0.000 0.860 79 V CB 2.225 34.036 31.823 -0.021 0.000 0.991 79 V HN 0.236 nan 8.190 nan 0.000 0.427 80 V N 5.567 125.439 119.914 -0.069 0.000 2.409 80 V HA 0.466 4.585 4.120 -0.002 0.000 0.291 80 V C 0.061 176.086 176.094 -0.115 0.000 1.020 80 V CA -0.656 61.594 62.300 -0.083 0.000 0.848 80 V CB 1.758 33.525 31.823 -0.093 0.000 0.990 80 V HN 0.741 nan 8.190 nan 0.000 0.430 81 M N 5.376 124.894 119.600 -0.137 0.000 2.233 81 M HA 0.415 4.894 4.480 -0.002 0.000 0.350 81 M C -0.465 175.791 176.300 -0.073 0.000 1.176 81 M CA -0.152 55.006 55.300 -0.236 0.000 1.150 81 M CB 0.553 32.930 32.600 -0.372 0.000 1.530 81 M HN 0.383 nan 8.290 nan 0.000 0.459 82 L N 2.719 123.902 121.223 -0.067 0.000 2.262 82 L HA 0.386 4.724 4.340 -0.002 0.000 0.288 82 L C 0.007 177.023 176.870 0.243 0.000 1.035 82 L CA -0.275 54.634 54.840 0.115 0.000 0.820 82 L CB 0.938 43.067 42.059 0.116 0.000 1.204 82 L HN 0.654 nan 8.230 nan 0.000 0.424 83 T N 2.473 117.223 114.554 0.326 0.000 2.779 83 T HA 0.601 4.950 4.350 -0.002 0.000 0.280 83 T C 0.104 174.938 174.700 0.223 0.000 0.987 83 T CA -0.514 61.824 62.100 0.396 0.000 0.966 83 T CB 1.721 70.826 68.868 0.395 0.000 0.933 83 T HN 0.611 nan 8.240 nan 0.000 0.442 84 A N 3.925 126.847 122.820 0.170 0.000 2.354 84 A HA 0.547 4.866 4.320 -0.002 0.000 0.269 84 A C 0.630 178.241 177.584 0.046 0.000 1.109 84 A CA -0.681 51.407 52.037 0.085 0.000 0.800 84 A CB 0.378 19.417 19.000 0.064 0.000 1.045 84 A HN 0.802 nan 8.150 nan 0.000 0.489 85 R N 0.781 121.299 120.500 0.029 0.000 2.734 85 R HA 0.366 4.705 4.340 -0.002 0.000 0.266 85 R C 1.159 177.458 176.300 -0.003 0.000 1.044 85 R CA 1.260 57.367 56.100 0.013 0.000 1.128 85 R CB 0.031 30.336 30.300 0.009 0.000 1.010 85 R HN 1.547 nan 8.270 nan 0.000 0.461 86 G N 1.156 109.950 108.800 -0.011 0.000 2.545 86 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.240 86 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.240 86 G C 0.787 175.666 174.900 -0.034 0.000 1.172 86 G CA 0.219 45.308 45.100 -0.019 0.000 0.949 86 G HN 0.615 nan 8.290 nan 0.000 0.574 87 E N 0.665 120.844 120.200 -0.035 0.000 2.086 87 E HA -0.220 4.129 4.350 -0.002 0.000 0.200 87 E C 2.233 178.786 176.600 -0.077 0.000 1.012 87 E CA 2.459 58.831 56.400 -0.047 0.000 0.812 87 E CB -0.299 29.380 29.700 -0.036 0.000 0.743 87 E HN 0.646 nan 8.360 nan 0.000 0.453 88 E N 0.281 120.432 120.200 -0.080 0.000 2.028 88 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 88 E C 2.151 178.623 176.600 -0.214 0.000 0.988 88 E CA 1.307 57.620 56.400 -0.145 0.000 0.799 88 E CB -0.168 29.479 29.700 -0.089 0.000 0.755 88 E HN 0.278 nan 8.360 nan 0.000 0.447 89 E N 0.128 120.252 120.200 -0.128 0.000 2.130 89 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 89 E C 1.556 178.080 176.600 -0.126 0.000 0.998 89 E CA 1.805 58.139 56.400 -0.111 0.000 0.806 89 E CB 0.020 29.701 29.700 -0.031 0.000 0.738 89 E HN 0.280 nan 8.360 nan 0.000 0.459 90 D N -0.198 120.140 120.400 -0.104 0.000 2.117 90 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 90 D C 2.050 178.279 176.300 -0.118 0.000 0.987 90 D CA 1.078 55.025 54.000 -0.089 0.000 0.829 90 D CB -0.134 40.628 40.800 -0.064 0.000 0.961 90 D HN 0.211 nan 8.370 nan 0.000 0.460 91 R N 0.284 120.689 120.500 -0.158 0.000 2.115 91 R HA -0.018 4.321 4.340 -0.002 0.000 0.226 91 R C 2.216 178.368 176.300 -0.248 0.000 1.100 91 R CA 0.828 56.824 56.100 -0.173 0.000 0.980 91 R CB -0.158 30.038 30.300 -0.172 0.000 0.875 91 R HN 0.215 nan 8.270 nan 0.000 0.445 92 V N -0.690 118.988 119.914 -0.392 0.000 3.623 92 V HA 0.117 4.236 4.120 -0.002 0.000 0.271 92 V C 0.873 176.801 176.094 -0.277 0.000 1.248 92 V CA -0.100 61.861 62.300 -0.565 0.000 1.156 92 V CB -0.642 30.358 31.823 -1.371 0.000 0.870 92 V HN 0.079 nan 8.190 nan 0.000 0.453 93 R N 1.367 121.767 120.500 -0.167 0.000 2.473 93 R HA 0.328 4.667 4.340 -0.002 0.000 0.315 93 R C 1.374 177.646 176.300 -0.046 0.000 0.972 93 R CA 1.143 57.200 56.100 -0.072 0.000 1.047 93 R CB -0.291 29.976 30.300 -0.055 0.000 0.932 93 R HN 0.848 nan 8.270 nan 0.000 0.411 94 G N 3.732 112.529 108.800 -0.005 0.000 2.179 94 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 94 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 94 G C 0.192 175.106 174.900 0.024 0.000 0.977 94 G CA -0.043 45.064 45.100 0.013 0.000 0.641 94 G HN 0.562 nan 8.290 nan 0.000 0.533 95 L N 1.239 122.476 121.223 0.024 0.000 2.530 95 L HA 0.202 4.541 4.340 -0.002 0.000 0.273 95 L C 1.029 177.973 176.870 0.124 0.000 1.141 95 L CA 0.088 54.966 54.840 0.064 0.000 0.905 95 L CB 0.762 42.853 42.059 0.053 0.000 1.202 95 L HN 0.315 nan 8.230 nan 0.000 0.473 96 E N 2.477 122.733 120.200 0.093 0.000 1.814 96 E HA -0.003 4.346 4.350 -0.002 0.000 0.264 96 E C 1.003 177.663 176.600 0.100 0.000 1.179 96 E CA -0.165 56.288 56.400 0.087 0.000 0.972 96 E CB 0.490 30.224 29.700 0.056 0.000 1.077 96 E HN 0.704 nan 8.360 nan 0.000 0.417 97 T N 0.130 114.764 114.554 0.132 0.000 3.051 97 T HA 0.187 4.536 4.350 -0.002 0.000 0.255 97 T C 1.455 176.194 174.700 0.067 0.000 1.085 97 T CA 0.553 62.727 62.100 0.125 0.000 1.109 97 T CB 0.306 69.275 68.868 0.170 0.000 0.921 97 T HN 0.511 nan 8.240 nan 0.000 0.488 98 G N 1.361 110.192 108.800 0.052 0.000 2.175 98 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.244 98 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.244 98 G C 0.356 175.262 174.900 0.009 0.000 0.982 98 G CA -0.033 45.081 45.100 0.025 0.000 0.641 98 G HN 1.174 nan 8.290 nan 0.000 0.527 99 A N 0.201 123.025 122.820 0.007 0.000 2.466 99 A HA 0.504 4.823 4.320 -0.002 0.000 0.238 99 A C 1.192 178.775 177.584 -0.002 0.000 1.074 99 A CA 0.907 52.933 52.037 -0.018 0.000 0.774 99 A CB 0.266 19.231 19.000 -0.058 0.000 1.015 99 A HN 0.260 nan 8.150 nan 0.000 0.498 100 D N -0.422 119.970 120.400 -0.013 0.000 2.289 100 D HA 0.041 4.680 4.640 -0.002 0.000 0.207 100 D C -0.100 176.199 176.300 -0.002 0.000 0.966 100 D CA 1.084 55.080 54.000 -0.007 0.000 0.868 100 D CB 0.377 41.168 40.800 -0.014 0.000 0.943 100 D HN 0.615 nan 8.370 nan 0.000 0.514 101 D N -1.721 118.676 120.400 -0.006 0.000 2.769 101 D HA 0.194 4.833 4.640 -0.002 0.000 0.309 101 D C -1.495 174.809 176.300 0.007 0.000 1.315 101 D CA -0.352 53.651 54.000 0.003 0.000 0.780 101 D CB 1.757 42.549 40.800 -0.013 0.000 1.312 101 D HN -0.059 nan 8.370 nan 0.000 0.437 102 C N 0.294 119.610 119.300 0.027 0.000 3.171 102 C HA 0.818 5.277 4.460 -0.002 0.000 0.308 102 C C -0.699 174.313 174.990 0.037 0.000 1.334 102 C CA -0.680 58.370 59.018 0.053 0.000 1.473 102 C CB 1.506 29.335 27.740 0.148 0.000 1.866 102 C HN 0.556 nan 8.230 nan 0.000 0.465 103 I N 0.882 121.484 120.570 0.053 0.000 2.569 103 I HA 0.430 4.599 4.170 -0.002 0.000 0.290 103 I C -0.462 175.772 176.117 0.195 0.000 1.088 103 I CA 0.383 61.716 61.300 0.054 0.000 1.047 103 I CB 2.037 39.952 38.000 -0.143 0.000 1.237 103 I HN 0.730 nan 8.210 nan 0.000 0.421 104 T N 6.777 121.462 114.554 0.219 0.000 2.806 104 T HA 0.325 4.674 4.350 -0.002 0.000 0.290 104 T C -0.369 174.516 174.700 0.308 0.000 0.966 104 T CA -0.493 61.745 62.100 0.230 0.000 1.060 104 T CB 0.659 69.614 68.868 0.146 0.000 0.927 104 T HN 0.424 nan 8.240 nan 0.000 0.485 105 K N 4.476 124.996 120.400 0.200 0.000 2.205 105 K HA 0.351 4.670 4.320 -0.002 0.000 0.279 105 K C -2.219 174.354 176.600 -0.046 0.000 1.027 105 K CA -1.666 54.602 56.287 -0.031 0.000 0.932 105 K CB 0.568 33.020 32.500 -0.081 0.000 1.032 105 K HN 0.374 nan 8.250 nan 0.000 0.466 106 P HA 0.192 nan 4.420 nan 0.000 0.281 106 P C -1.083 176.134 177.300 -0.138 0.000 1.249 106 P CA -0.385 62.554 63.100 -0.267 0.000 0.810 106 P CB 0.462 32.061 31.700 -0.168 0.000 1.008 107 F N -1.353 118.609 119.950 0.021 0.000 2.603 107 F HA 0.651 5.177 4.527 -0.001 0.000 0.317 107 F C 0.276 176.089 175.800 0.022 0.000 1.066 107 F CA -1.314 56.699 58.000 0.021 0.000 0.941 107 F CB 0.980 39.991 39.000 0.019 0.000 1.291 107 F HN 0.291 nan 8.300 nan 0.000 0.472 108 S N 0.091 115.974 115.700 0.304 0.000 2.617 108 S HA 0.400 4.869 4.470 -0.002 0.000 0.269 108 S C -2.148 172.603 174.600 0.251 0.000 1.292 108 S CA -0.967 57.356 58.200 0.206 0.000 1.010 108 S CB 1.327 64.602 63.200 0.126 0.000 0.944 108 S HN 0.545 nan 8.310 nan 0.000 0.536 109 P HA -0.115 nan 4.420 nan 0.000 0.215 109 P C 1.421 178.781 177.300 0.100 0.000 1.153 109 P CA 1.271 64.465 63.100 0.158 0.000 0.853 109 P CB 0.061 31.842 31.700 0.135 0.000 0.788 110 K N 0.170 120.621 120.400 0.084 0.000 2.057 110 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 110 K C 1.917 178.538 176.600 0.035 0.000 1.049 110 K CA 1.536 57.857 56.287 0.057 0.000 0.931 110 K CB -0.206 32.325 32.500 0.052 0.000 0.714 110 K HN 0.081 nan 8.250 nan 0.000 0.440 111 E N 0.582 120.808 120.200 0.044 0.000 2.072 111 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 111 E C 1.961 178.507 176.600 -0.089 0.000 0.985 111 E CA 1.068 57.471 56.400 0.005 0.000 0.801 111 E CB -0.106 29.625 29.700 0.052 0.000 0.750 111 E HN 0.196 nan 8.360 nan 0.000 0.452 112 L N 0.625 121.764 121.223 -0.139 0.000 1.989 112 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 112 L C 2.190 178.939 176.870 -0.200 0.000 1.071 112 L CA 1.563 56.205 54.840 -0.331 0.000 0.749 112 L CB -0.436 41.445 42.059 -0.297 0.000 0.890 112 L HN -0.037 nan 8.230 nan 0.000 0.431 113 V N 0.158 120.022 119.914 -0.084 0.000 2.358 113 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 113 V C 2.811 178.900 176.094 -0.009 0.000 1.047 113 V CA 1.533 63.819 62.300 -0.024 0.000 1.035 113 V CB -1.327 30.542 31.823 0.075 0.000 0.658 113 V HN 0.629 nan 8.190 nan 0.000 0.452 114 A N 0.286 123.098 122.820 -0.013 0.000 1.902 114 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 114 A C 2.312 179.880 177.584 -0.027 0.000 1.181 114 A CA 2.168 54.202 52.037 -0.005 0.000 0.623 114 A CB -0.496 18.504 19.000 0.000 0.000 0.818 114 A HN 0.469 nan 8.150 nan 0.000 0.443 115 R N 0.685 121.144 120.500 -0.068 0.000 2.066 115 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 115 R C 2.027 178.277 176.300 -0.083 0.000 1.131 115 R CA 1.900 57.951 56.100 -0.081 0.000 0.955 115 R CB -0.781 29.443 30.300 -0.127 0.000 0.851 115 R HN 0.709 nan 8.270 nan 0.000 0.432 116 I N -1.409 119.090 120.570 -0.118 0.000 2.252 116 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 116 I C 1.605 177.700 176.117 -0.037 0.000 1.102 116 I CA 1.493 62.721 61.300 -0.120 0.000 1.385 116 I CB -0.330 37.527 38.000 -0.238 0.000 1.064 116 I HN 0.019 nan 8.210 nan 0.000 0.414 117 K N 1.601 122.010 120.400 0.015 0.000 2.097 117 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 117 K C 2.383 179.002 176.600 0.033 0.000 1.049 117 K CA 1.480 57.809 56.287 0.070 0.000 0.933 117 K CB -0.294 32.265 32.500 0.098 0.000 0.717 117 K HN 0.521 nan 8.250 nan 0.000 0.442 118 A N 0.965 123.791 122.820 0.010 0.000 1.898 118 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 118 A C 2.340 179.924 177.584 -0.000 0.000 1.181 118 A CA 1.275 53.315 52.037 0.004 0.000 0.620 118 A CB -0.553 18.445 19.000 -0.003 0.000 0.819 118 A HN 0.063 nan 8.150 nan 0.000 0.442 119 V N -0.213 119.695 119.914 -0.010 0.000 2.358 119 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 119 V C 2.608 178.701 176.094 -0.002 0.000 1.047 119 V CA 2.204 64.496 62.300 -0.012 0.000 1.035 119 V CB -0.653 31.154 31.823 -0.028 0.000 0.658 119 V HN 0.571 nan 8.190 nan 0.000 0.452 120 M N -1.057 118.549 119.600 0.009 0.000 2.229 120 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 120 M C 2.396 178.709 176.300 0.022 0.000 1.063 120 M CA 1.553 56.867 55.300 0.024 0.000 1.114 120 M CB -0.326 32.306 32.600 0.053 0.000 1.387 120 M HN 0.196 nan 8.290 nan 0.000 0.420 121 R N 0.169 120.681 120.500 0.021 0.000 2.115 121 R HA -0.036 4.303 4.340 -0.002 0.000 0.226 121 R C 1.348 177.653 176.300 0.008 0.000 1.100 121 R CA 0.653 56.762 56.100 0.015 0.000 0.980 121 R CB -0.127 30.182 30.300 0.015 0.000 0.875 121 R HN 0.437 nan 8.270 nan 0.000 0.445 122 R N 0.000 120.503 120.500 0.005 0.000 2.786 122 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 122 R CA 0.000 56.101 56.100 0.002 0.000 0.921 122 R CB 0.000 30.300 30.300 0.001 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535