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 3js1_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.135 174.990 0.241 0.000 1.270 1 C CA 0.000 59.191 59.018 0.288 0.000 1.963 1 C CB 0.000 27.825 27.740 0.142 0.000 2.134 2 D N 2.506 122.982 120.400 0.128 0.000 2.149 2 D HA -0.057 4.585 4.640 0.003 0.000 0.198 2 D C 2.058 178.381 176.300 0.038 0.000 0.990 2 D CA 1.782 55.824 54.000 0.071 0.000 0.839 2 D CB -0.226 40.594 40.800 0.034 0.000 0.948 2 D HN 0.635 nan 8.370 nan 0.000 0.460 3 A N -0.718 122.064 122.820 -0.063 0.000 2.172 3 A HA -0.050 4.272 4.320 0.003 0.000 0.216 3 A C 1.458 178.842 177.584 -0.333 0.000 1.154 3 A CA 0.647 52.528 52.037 -0.259 0.000 0.701 3 A CB -0.501 18.209 19.000 -0.484 0.000 0.789 3 A HN 0.155 nan 8.150 nan 0.000 0.465 4 F N -1.247 118.794 119.950 0.152 0.000 2.694 4 F HA 0.193 4.724 4.527 0.006 0.000 0.292 4 F C 0.875 176.877 175.800 0.336 0.000 1.121 4 F CA -0.351 57.756 58.000 0.177 0.000 1.352 4 F CB -0.055 38.968 39.000 0.040 0.000 1.107 4 F HN -0.186 nan 8.300 nan 0.000 0.597 5 V N 1.262 121.386 119.914 0.350 0.000 2.599 5 V HA 0.437 4.559 4.120 0.003 0.000 0.300 5 V C 0.653 176.868 176.094 0.202 0.000 1.034 5 V CA 0.785 63.229 62.300 0.240 0.000 1.115 5 V CB -0.030 31.862 31.823 0.115 0.000 0.934 5 V HN 0.480 nan 8.190 nan 0.000 0.485 6 G N 3.833 112.709 108.800 0.127 0.000 2.356 6 G HA2 0.258 4.219 3.960 0.003 0.000 0.300 6 G HA3 0.258 4.219 3.960 0.003 0.000 0.300 6 G C -0.822 173.972 174.900 -0.177 0.000 1.331 6 G CA -0.562 44.445 45.100 -0.154 0.000 0.905 6 G HN 0.583 nan 8.290 nan 0.000 0.587 7 T N 0.907 115.256 114.554 -0.342 0.000 2.758 7 T HA 0.570 4.921 4.350 0.003 0.000 0.285 7 T C -1.073 173.437 174.700 -0.317 0.000 0.981 7 T CA 0.152 62.138 62.100 -0.191 0.000 0.965 7 T CB 0.591 69.399 68.868 -0.100 0.000 0.927 7 T HN 0.429 nan 8.240 nan 0.000 0.448 8 W N 3.405 124.723 121.300 0.029 0.000 2.587 8 W HA 0.532 5.198 4.660 0.010 0.000 0.324 8 W C 0.071 176.726 176.519 0.228 0.000 1.040 8 W CA -1.121 56.278 57.345 0.089 0.000 1.222 8 W CB 1.170 30.616 29.460 -0.022 0.000 1.381 8 W HN 0.490 nan 8.180 nan 0.000 0.483 9 K N 2.085 122.761 120.400 0.460 0.000 2.207 9 K HA 0.733 5.054 4.320 0.003 0.000 0.255 9 K C -0.945 175.790 176.600 0.225 0.000 0.941 9 K CA -1.153 55.330 56.287 0.326 0.000 0.825 9 K CB 2.016 34.602 32.500 0.143 0.000 1.119 9 K HN 0.378 nan 8.250 nan 0.000 0.430 10 L N 3.530 124.728 121.223 -0.041 0.000 2.499 10 L HA 0.003 4.344 4.340 0.003 0.000 0.273 10 L C 0.570 177.297 176.870 -0.239 0.000 1.195 10 L CA 0.425 54.974 54.840 -0.486 0.000 0.882 10 L CB 1.338 43.118 42.059 -0.465 0.000 1.133 10 L HN 0.796 nan 8.230 nan 0.000 0.483 11 V N 0.397 120.162 119.914 -0.248 0.000 3.572 11 V HA 0.475 4.596 4.120 0.003 0.000 0.260 11 V C 0.347 176.364 176.094 -0.128 0.000 1.324 11 V CA 0.732 62.958 62.300 -0.124 0.000 1.068 11 V CB -0.132 31.665 31.823 -0.044 0.000 0.837 11 V HN 0.844 nan 8.190 nan 0.000 0.450 12 S N -0.435 115.157 115.700 -0.180 0.000 2.537 12 S HA 0.733 5.205 4.470 0.003 0.000 0.270 12 S C -0.788 173.702 174.600 -0.184 0.000 1.142 12 S CA 0.146 58.261 58.200 -0.140 0.000 0.870 12 S CB 1.855 65.003 63.200 -0.086 0.000 1.112 12 S HN 0.852 nan 8.310 nan 0.000 0.466 13 S N 0.741 116.355 115.700 -0.143 0.000 2.614 13 S HA 0.583 5.055 4.470 0.003 0.000 0.288 13 S C -1.639 172.929 174.600 -0.053 0.000 1.137 13 S CA -0.451 57.662 58.200 -0.146 0.000 0.992 13 S CB 1.156 64.226 63.200 -0.218 0.000 1.026 13 S HN 0.745 nan 8.310 nan 0.000 0.486 14 E N 2.891 123.081 120.200 -0.017 0.000 2.218 14 E HA 0.384 4.735 4.350 0.003 0.000 0.263 14 E C -0.316 176.327 176.600 0.072 0.000 0.879 14 E CA -0.655 55.758 56.400 0.022 0.000 0.762 14 E CB 1.303 31.007 29.700 0.007 0.000 1.166 14 E HN 0.731 nan 8.360 nan 0.000 0.415 15 N N 1.620 120.373 118.700 0.089 0.000 2.800 15 N HA -0.243 4.498 4.740 0.003 0.000 0.250 15 N C 0.043 175.658 175.510 0.176 0.000 1.078 15 N CA 0.430 53.543 53.050 0.105 0.000 0.804 15 N CB -1.158 37.379 38.487 0.083 0.000 1.135 15 N HN 0.568 nan 8.380 nan 0.000 0.565 16 F N 0.963 120.923 119.950 0.017 0.000 2.102 16 F HA -0.040 4.486 4.527 -0.000 0.000 0.298 16 F C 2.189 178.028 175.800 0.065 0.000 1.105 16 F CA 2.182 60.205 58.000 0.039 0.000 1.239 16 F CB -0.640 38.354 39.000 -0.010 0.000 0.991 16 F HN 0.239 nan 8.300 nan 0.000 0.474 17 D N -0.139 120.251 120.400 -0.016 0.000 2.104 17 D HA -0.199 4.443 4.640 0.003 0.000 0.194 17 D C 1.819 178.043 176.300 -0.127 0.000 0.994 17 D CA 1.778 55.683 54.000 -0.158 0.000 0.830 17 D CB -0.222 40.520 40.800 -0.097 0.000 0.959 17 D HN 0.202 nan 8.370 nan 0.000 0.452 18 D N -1.093 119.288 120.400 -0.033 0.000 2.144 18 D HA -0.182 4.460 4.640 0.003 0.000 0.199 18 D C 1.689 177.980 176.300 -0.014 0.000 0.984 18 D CA 0.642 54.632 54.000 -0.018 0.000 0.834 18 D CB -0.479 40.333 40.800 0.020 0.000 0.955 18 D HN 0.381 nan 8.370 nan 0.000 0.465 19 Y N 0.976 121.226 120.300 -0.084 0.000 2.128 19 Y HA -0.206 4.338 4.550 -0.010 0.000 0.284 19 Y C 2.307 178.128 175.900 -0.132 0.000 1.154 19 Y CA 1.602 59.656 58.100 -0.076 0.000 1.149 19 Y CB -0.277 38.163 38.460 -0.034 0.000 0.976 19 Y HN -0.121 nan 8.280 nan 0.000 0.505 20 M N 0.005 119.426 119.600 -0.298 0.000 2.159 20 M HA -0.235 4.246 4.480 0.003 0.000 0.263 20 M C 2.137 178.264 176.300 -0.288 0.000 1.063 20 M CA 1.772 56.841 55.300 -0.384 0.000 1.110 20 M CB -0.305 32.030 32.600 -0.441 0.000 1.374 20 M HN 0.198 nan 8.290 nan 0.000 0.411 21 K N -0.026 120.247 120.400 -0.211 0.000 2.063 21 K HA -0.222 4.100 4.320 0.003 0.000 0.208 21 K C 1.906 178.429 176.600 -0.129 0.000 1.048 21 K CA 1.492 57.698 56.287 -0.135 0.000 0.928 21 K CB -0.192 32.254 32.500 -0.089 0.000 0.713 21 K HN 0.150 nan 8.250 nan 0.000 0.442 22 E N 0.745 120.844 120.200 -0.169 0.000 2.110 22 E HA -0.121 4.231 4.350 0.003 0.000 0.193 22 E C 1.772 178.286 176.600 -0.144 0.000 0.988 22 E CA 0.747 57.061 56.400 -0.144 0.000 0.804 22 E CB 0.009 29.623 29.700 -0.144 0.000 0.745 22 E HN -0.006 nan 8.360 nan 0.000 0.458 23 V N -0.667 119.096 119.914 -0.252 0.000 2.626 23 V HA -0.062 4.059 4.120 0.003 0.000 0.252 23 V C 1.640 177.743 176.094 0.016 0.000 1.067 23 V CA 1.402 63.631 62.300 -0.117 0.000 1.081 23 V CB -0.621 31.011 31.823 -0.319 0.000 0.686 23 V HN 0.566 nan 8.190 nan 0.000 0.468 24 G N -0.366 108.405 108.800 -0.048 0.000 2.131 24 G HA2 -0.193 3.769 3.960 0.003 0.000 0.201 24 G HA3 -0.193 3.769 3.960 0.003 0.000 0.201 24 G C 0.044 174.931 174.900 -0.022 0.000 1.000 24 G CA -0.036 45.059 45.100 -0.008 0.000 0.680 24 G HN 0.397 nan 8.290 nan 0.000 0.514 25 V N 1.018 120.887 119.914 -0.075 0.000 2.585 25 V HA 0.527 4.649 4.120 0.003 0.000 0.296 25 V C 1.607 177.672 176.094 -0.049 0.000 1.035 25 V CA 0.408 62.664 62.300 -0.073 0.000 1.084 25 V CB 1.079 32.821 31.823 -0.136 0.000 0.953 25 V HN 0.762 nan 8.190 nan 0.000 0.483 26 G N 2.435 111.231 108.800 -0.006 0.000 2.569 26 G HA2 0.214 4.175 3.960 0.003 0.000 0.249 26 G HA3 0.214 4.175 3.960 0.003 0.000 0.249 26 G C 0.417 175.347 174.900 0.050 0.000 1.216 26 G CA -0.245 44.880 45.100 0.041 0.000 0.845 26 G HN 0.705 nan 8.290 nan 0.000 0.568 27 F N 2.132 122.061 119.950 -0.035 0.000 2.063 27 F HA -0.270 4.260 4.527 0.004 0.000 0.298 27 F C 2.682 178.458 175.800 -0.039 0.000 1.109 27 F CA 2.805 60.782 58.000 -0.039 0.000 1.212 27 F CB -0.029 38.956 39.000 -0.025 0.000 0.973 27 F HN 0.424 nan 8.300 nan 0.000 0.480 28 A N -0.915 122.073 122.820 0.280 0.000 1.898 28 A HA -0.157 4.165 4.320 0.003 0.000 0.216 28 A C 2.140 179.739 177.584 0.026 0.000 1.181 28 A CA 2.157 54.309 52.037 0.192 0.000 0.620 28 A CB -1.383 17.722 19.000 0.175 0.000 0.819 28 A HN 0.463 nan 8.150 nan 0.000 0.442 29 T N -0.258 114.301 114.554 0.008 0.000 2.746 29 T HA -0.140 4.211 4.350 0.003 0.000 0.267 29 T C 2.042 176.588 174.700 -0.255 0.000 1.039 29 T CA 1.482 63.552 62.100 -0.050 0.000 1.142 29 T CB -0.256 68.633 68.868 0.036 0.000 0.866 29 T HN 0.492 nan 8.240 nan 0.000 0.444 30 R N 0.883 121.229 120.500 -0.257 0.000 2.105 30 R HA -0.076 4.266 4.340 0.003 0.000 0.239 30 R C 2.567 178.659 176.300 -0.347 0.000 1.135 30 R CA 1.213 57.105 56.100 -0.348 0.000 0.967 30 R CB -0.213 29.865 30.300 -0.370 0.000 0.861 30 R HN 0.363 nan 8.270 nan 0.000 0.442 31 K N 0.824 121.018 120.400 -0.343 0.000 2.002 31 K HA -0.117 4.205 4.320 0.003 0.000 0.209 31 K C 1.979 178.477 176.600 -0.171 0.000 1.048 31 K CA 1.466 57.601 56.287 -0.253 0.000 0.930 31 K CB 0.032 32.425 32.500 -0.177 0.000 0.714 31 K HN -0.010 nan 8.250 nan 0.000 0.438 32 V N 1.367 121.177 119.914 -0.172 0.000 2.358 32 V HA -0.215 3.907 4.120 0.003 0.000 0.246 32 V C 2.471 178.368 176.094 -0.327 0.000 1.047 32 V CA 1.924 64.140 62.300 -0.141 0.000 1.035 32 V CB -0.657 31.171 31.823 0.008 0.000 0.658 32 V HN 0.492 nan 8.190 nan 0.000 0.452 33 A N 0.635 123.030 122.820 -0.709 0.000 1.902 33 A HA -0.072 4.249 4.320 0.003 0.000 0.217 33 A C 2.414 179.958 177.584 -0.066 0.000 1.181 33 A CA 1.831 53.431 52.037 -0.730 0.000 0.623 33 A CB -1.194 17.302 19.000 -0.839 0.000 0.818 33 A HN 0.527 nan 8.150 nan 0.000 0.443 34 G N -0.896 107.893 108.800 -0.018 0.000 2.448 34 G HA2 -0.183 3.779 3.960 0.003 0.000 0.219 34 G HA3 -0.183 3.779 3.960 0.003 0.000 0.219 34 G C 1.551 176.464 174.900 0.022 0.000 1.127 34 G CA 1.096 46.262 45.100 0.109 0.000 0.766 34 G HN 0.480 nan 8.290 nan 0.000 0.552 35 M N 0.551 120.137 119.600 -0.022 0.000 2.447 35 M HA 0.229 4.711 4.480 0.003 0.000 0.264 35 M C 1.585 177.889 176.300 0.007 0.000 1.095 35 M CA 0.056 55.350 55.300 -0.008 0.000 1.125 35 M CB 0.142 32.739 32.600 -0.004 0.000 1.389 35 M HN 0.212 nan 8.290 nan 0.000 0.459 36 A N 1.440 124.272 122.820 0.020 0.000 2.371 36 A HA 0.235 4.557 4.320 0.003 0.000 0.257 36 A C 0.048 177.638 177.584 0.010 0.000 1.089 36 A CA -0.156 51.915 52.037 0.058 0.000 0.794 36 A CB 0.299 19.390 19.000 0.152 0.000 1.029 36 A HN 0.298 nan 8.150 nan 0.000 0.488 37 K N 3.091 123.502 120.400 0.018 0.000 2.682 37 K HA 0.265 4.586 4.320 0.003 0.000 0.189 37 K C -2.759 173.860 176.600 0.032 0.000 1.062 37 K CA -1.386 54.890 56.287 -0.017 0.000 0.997 37 K CB 0.998 33.481 32.500 -0.028 0.000 1.405 37 K HN 0.564 nan 8.250 nan 0.000 0.588 38 P HA 0.038 nan 4.420 nan 0.000 0.271 38 P C -0.510 176.914 177.300 0.207 0.000 1.216 38 P CA -0.242 62.939 63.100 0.134 0.000 0.776 38 P CB 0.641 32.436 31.700 0.158 0.000 0.881 39 N N 1.826 120.634 118.700 0.181 0.000 2.424 39 N HA 0.322 5.064 4.740 0.003 0.000 0.257 39 N C -0.035 175.592 175.510 0.195 0.000 1.250 39 N CA -0.079 53.104 53.050 0.222 0.000 0.946 39 N CB 0.390 38.963 38.487 0.143 0.000 1.175 39 N HN 0.509 nan 8.380 nan 0.000 0.477 40 M N 1.604 121.300 119.600 0.159 0.000 2.204 40 M HA 0.464 4.946 4.480 0.003 0.000 0.293 40 M C -1.718 174.673 176.300 0.152 0.000 0.994 40 M CA -0.515 54.805 55.300 0.034 0.000 0.925 40 M CB 0.929 33.344 32.600 -0.308 0.000 1.577 40 M HN 0.377 nan 8.290 nan 0.000 0.439 41 I N 6.368 127.007 120.570 0.115 0.000 2.410 41 I HA 0.445 4.616 4.170 0.003 0.000 0.286 41 I C -0.922 175.264 176.117 0.114 0.000 1.009 41 I CA -0.341 61.033 61.300 0.123 0.000 1.111 41 I CB 1.671 39.710 38.000 0.065 0.000 1.262 41 I HN 0.632 nan 8.210 nan 0.000 0.443 42 I N 5.902 126.574 120.570 0.169 0.000 2.406 42 I HA 0.511 4.683 4.170 0.003 0.000 0.290 42 I C -0.084 176.091 176.117 0.098 0.000 0.999 42 I CA -0.168 61.216 61.300 0.140 0.000 1.124 42 I CB 1.797 39.927 38.000 0.216 0.000 1.289 42 I HN 0.631 nan 8.210 nan 0.000 0.441 43 S N 4.976 120.693 115.700 0.029 0.000 2.651 43 S HA 0.855 5.327 4.470 0.003 0.000 0.279 43 S C -1.021 173.549 174.600 -0.050 0.000 1.148 43 S CA -0.762 57.438 58.200 -0.000 0.000 0.837 43 S CB 2.433 65.625 63.200 -0.014 0.000 1.138 43 S HN 0.261 nan 8.310 nan 0.000 0.478 44 V N 1.720 121.606 119.914 -0.047 0.000 2.841 44 V HA 0.685 4.807 4.120 0.003 0.000 0.310 44 V C -1.142 174.912 176.094 -0.067 0.000 1.090 44 V CA -0.632 61.622 62.300 -0.077 0.000 0.930 44 V CB 1.952 33.745 31.823 -0.049 0.000 1.014 44 V HN 0.981 nan 8.190 nan 0.000 0.425 45 N N 2.335 120.984 118.700 -0.085 0.000 2.558 45 N HA 0.495 5.237 4.740 0.003 0.000 0.285 45 N C 0.382 175.852 175.510 -0.068 0.000 1.112 45 N CA 0.809 53.819 53.050 -0.066 0.000 0.857 45 N CB 2.061 40.509 38.487 -0.065 0.000 1.376 45 N HN 1.046 nan 8.380 nan 0.000 0.526 46 G N 4.059 112.829 108.800 -0.050 0.000 2.660 46 G HA2 -0.385 3.577 3.960 0.003 0.000 0.321 46 G HA3 -0.385 3.577 3.960 0.003 0.000 0.321 46 G C 0.383 175.249 174.900 -0.056 0.000 1.246 46 G CA 1.111 46.184 45.100 -0.045 0.000 1.000 46 G HN 0.733 nan 8.290 nan 0.000 0.550 47 D N 0.297 120.662 120.400 -0.059 0.000 2.328 47 D HA 0.352 4.994 4.640 0.003 0.000 0.221 47 D C 0.779 177.008 176.300 -0.119 0.000 1.072 47 D CA -0.030 53.929 54.000 -0.068 0.000 0.850 47 D CB 0.167 40.941 40.800 -0.042 0.000 0.922 47 D HN 0.372 nan 8.370 nan 0.000 0.516 48 L N 1.257 122.392 121.223 -0.147 0.000 2.264 48 L HA 0.328 4.670 4.340 0.003 0.000 0.289 48 L C -0.674 176.000 176.870 -0.325 0.000 1.044 48 L CA -0.804 53.895 54.840 -0.235 0.000 0.807 48 L CB 1.763 43.711 42.059 -0.185 0.000 1.192 48 L HN -0.171 nan 8.230 nan 0.000 0.425 49 V N 3.630 123.188 119.914 -0.594 0.000 2.427 49 V HA 0.565 4.687 4.120 0.003 0.000 0.286 49 V C 0.128 175.738 176.094 -0.806 0.000 1.034 49 V CA -0.522 61.342 62.300 -0.727 0.000 0.893 49 V CB 1.597 32.816 31.823 -1.007 0.000 0.982 49 V HN 0.799 nan 8.190 nan 0.000 0.452 50 T N 6.046 120.368 114.554 -0.387 0.000 2.812 50 T HA 0.668 5.020 4.350 0.003 0.000 0.282 50 T C -0.443 174.229 174.700 -0.046 0.000 0.990 50 T CA -0.159 61.822 62.100 -0.199 0.000 0.960 50 T CB 1.020 69.817 68.868 -0.120 0.000 0.948 50 T HN 0.420 nan 8.240 nan 0.000 0.438 51 I N 3.072 123.686 120.570 0.073 0.000 2.410 51 I HA 0.490 4.661 4.170 0.003 0.000 0.286 51 I C 0.101 176.264 176.117 0.076 0.000 1.009 51 I CA -0.761 60.598 61.300 0.100 0.000 1.111 51 I CB 1.619 39.711 38.000 0.154 0.000 1.262 51 I HN 0.283 nan 8.210 nan 0.000 0.443 52 R N 3.943 124.476 120.500 0.054 0.000 2.514 52 R HA 0.613 4.954 4.340 0.003 0.000 0.301 52 R C -0.914 175.417 176.300 0.051 0.000 0.962 52 R CA -0.320 55.809 56.100 0.047 0.000 0.882 52 R CB 1.876 32.198 30.300 0.036 0.000 1.143 52 R HN 0.588 nan 8.270 nan 0.000 0.452 53 S N 2.386 118.118 115.700 0.053 0.000 2.519 53 S HA 0.321 4.793 4.470 0.003 0.000 0.309 53 S C -1.348 173.290 174.600 0.064 0.000 1.100 53 S CA -0.673 57.568 58.200 0.069 0.000 1.059 53 S CB 1.065 64.316 63.200 0.084 0.000 1.008 53 S HN 0.631 nan 8.310 nan 0.000 0.478 54 E N 2.383 122.628 120.200 0.075 0.000 2.191 54 E HA 0.594 4.946 4.350 0.003 0.000 0.263 54 E C -0.812 175.837 176.600 0.081 0.000 0.881 54 E CA -0.552 55.885 56.400 0.063 0.000 0.757 54 E CB 1.809 31.540 29.700 0.052 0.000 1.147 54 E HN 0.656 nan 8.360 nan 0.000 0.414 55 S N 0.192 115.939 115.700 0.078 0.000 2.727 55 S HA 0.241 4.713 4.470 0.003 0.000 0.278 55 S C 0.909 175.564 174.600 0.092 0.000 1.186 55 S CA -0.261 57.998 58.200 0.099 0.000 0.836 55 S CB 0.968 64.256 63.200 0.147 0.000 1.186 55 S HN 0.436 nan 8.310 nan 0.000 0.499 56 T N -0.799 113.821 114.554 0.110 0.000 2.867 56 T HA -0.004 4.348 4.350 0.003 0.000 0.268 56 T C 1.491 176.284 174.700 0.156 0.000 1.057 56 T CA 1.271 63.435 62.100 0.107 0.000 1.136 56 T CB -0.871 68.055 68.868 0.097 0.000 0.874 56 T HN 0.567 nan 8.240 nan 0.000 0.466 57 F N 2.063 122.037 119.950 0.039 0.000 2.031 57 F HA 0.196 4.724 4.527 0.001 0.000 0.295 57 F C 0.901 176.725 175.800 0.040 0.000 1.133 57 F CA 0.564 58.591 58.000 0.044 0.000 1.188 57 F CB 0.255 39.291 39.000 0.061 0.000 0.974 57 F HN 0.069 nan 8.300 nan 0.000 0.473 58 K N 0.075 120.326 120.400 -0.248 0.000 2.551 58 K HA 0.273 4.595 4.320 0.003 0.000 0.269 58 K C -1.900 174.633 176.600 -0.111 0.000 0.949 58 K CA -0.748 55.332 56.287 -0.345 0.000 0.849 58 K CB 1.304 33.414 32.500 -0.650 0.000 1.411 58 K HN -0.066 nan 8.250 nan 0.000 0.432 59 N N 1.560 120.209 118.700 -0.085 0.000 2.425 59 N HA 0.365 5.107 4.740 0.003 0.000 0.268 59 N C -1.178 174.310 175.510 -0.037 0.000 0.991 59 N CA -0.312 52.719 53.050 -0.031 0.000 0.931 59 N CB 1.739 40.217 38.487 -0.017 0.000 1.130 59 N HN 0.742 nan 8.380 nan 0.000 0.493 60 T N -1.528 113.022 114.554 -0.008 0.000 2.901 60 T HA 0.675 5.027 4.350 0.003 0.000 0.293 60 T C -0.647 174.068 174.700 0.026 0.000 1.084 60 T CA -0.889 61.212 62.100 0.002 0.000 1.008 60 T CB 2.731 71.604 68.868 0.008 0.000 1.170 60 T HN 0.449 nan 8.240 nan 0.000 0.509 61 E N 0.662 120.883 120.200 0.036 0.000 2.352 61 E HA 0.571 4.923 4.350 0.003 0.000 0.280 61 E C -1.504 175.145 176.600 0.080 0.000 0.930 61 E CA -1.128 55.302 56.400 0.050 0.000 0.765 61 E CB 1.919 31.636 29.700 0.029 0.000 1.219 61 E HN 0.878 nan 8.360 nan 0.000 0.434 62 I N -0.027 120.613 120.570 0.117 0.000 2.509 62 I HA 0.669 4.841 4.170 0.003 0.000 0.293 62 I C -0.825 175.360 176.117 0.114 0.000 1.020 62 I CA -0.700 60.699 61.300 0.165 0.000 1.088 62 I CB 2.274 40.452 38.000 0.296 0.000 1.267 62 I HN 0.217 nan 8.210 nan 0.000 0.430 63 S N 5.479 121.171 115.700 -0.014 0.000 2.502 63 S HA 0.880 5.352 4.470 0.003 0.000 0.304 63 S C -0.852 173.572 174.600 -0.293 0.000 1.097 63 S CA -0.507 57.586 58.200 -0.177 0.000 1.045 63 S CB 1.309 64.421 63.200 -0.147 0.000 1.019 63 S HN 0.636 nan 8.310 nan 0.000 0.481 64 F N 0.020 119.706 119.950 -0.440 0.000 2.713 64 F HA 0.669 5.204 4.527 0.012 0.000 0.311 64 F C -1.220 174.414 175.800 -0.276 0.000 1.141 64 F CA -1.322 56.328 58.000 -0.584 0.000 0.939 64 F CB 0.973 39.304 39.000 -1.115 0.000 1.325 64 F HN 0.215 nan 8.300 nan 0.000 0.453 65 K N 1.896 122.299 120.400 0.005 0.000 2.156 65 K HA 0.600 4.922 4.320 0.003 0.000 0.254 65 K C -0.887 175.845 176.600 0.220 0.000 0.950 65 K CA -0.918 55.386 56.287 0.028 0.000 0.849 65 K CB 2.140 34.650 32.500 0.017 0.000 1.100 65 K HN 0.612 nan 8.250 nan 0.000 0.434 66 L N 1.485 122.810 121.223 0.171 0.000 2.525 66 L HA -0.011 4.331 4.340 0.003 0.000 0.278 66 L C 1.325 178.278 176.870 0.139 0.000 1.218 66 L CA 0.770 55.726 54.840 0.193 0.000 0.878 66 L CB -0.026 42.106 42.059 0.122 0.000 1.127 66 L HN 1.086 nan 8.230 nan 0.000 0.492 67 G N 2.742 111.622 108.800 0.133 0.000 2.155 67 G HA2 -0.233 3.728 3.960 0.003 0.000 0.257 67 G HA3 -0.233 3.728 3.960 0.003 0.000 0.257 67 G C -0.132 174.831 174.900 0.105 0.000 0.983 67 G CA 0.065 45.222 45.100 0.095 0.000 0.676 67 G HN 0.417 nan 8.290 nan 0.000 0.528 68 V N 0.625 120.632 119.914 0.155 0.000 2.407 68 V HA 0.419 4.541 4.120 0.003 0.000 0.291 68 V C 0.543 176.783 176.094 0.243 0.000 1.018 68 V CA -0.916 61.478 62.300 0.157 0.000 0.842 68 V CB 1.755 33.658 31.823 0.133 0.000 0.996 68 V HN 0.456 nan 8.190 nan 0.000 0.426 69 E N 4.405 124.701 120.200 0.161 0.000 2.442 69 E HA 0.256 4.607 4.350 0.003 0.000 0.262 69 E C -1.078 175.663 176.600 0.235 0.000 1.004 69 E CA 0.027 56.502 56.400 0.126 0.000 0.928 69 E CB 0.541 30.264 29.700 0.039 0.000 0.937 69 E HN 0.570 nan 8.360 nan 0.000 0.446 70 F N 1.123 121.082 119.950 0.015 0.000 2.643 70 F HA 0.453 4.984 4.527 0.007 0.000 0.314 70 F C -0.980 174.829 175.800 0.015 0.000 1.096 70 F CA -1.428 56.588 58.000 0.026 0.000 0.953 70 F CB 0.914 39.946 39.000 0.053 0.000 1.345 70 F HN 0.124 nan 8.300 nan 0.000 0.468 71 D N 1.664 122.145 120.400 0.134 0.000 2.304 71 D HA 0.250 4.892 4.640 0.003 0.000 0.250 71 D C -0.926 175.433 176.300 0.098 0.000 1.107 71 D CA 0.196 54.218 54.000 0.036 0.000 0.885 71 D CB 1.834 42.674 40.800 0.066 0.000 1.192 71 D HN 0.773 nan 8.370 nan 0.000 0.436 72 E N 1.927 122.113 120.200 -0.024 0.000 2.292 72 E HA 0.298 4.650 4.350 0.003 0.000 0.272 72 E C -1.249 175.337 176.600 -0.023 0.000 0.881 72 E CA -0.730 55.682 56.400 0.020 0.000 0.754 72 E CB 1.452 31.119 29.700 -0.054 0.000 1.201 72 E HN 0.171 nan 8.360 nan 0.000 0.425 73 I N 4.177 124.747 120.570 -0.000 0.000 2.328 73 I HA 0.141 4.313 4.170 0.003 0.000 0.287 73 I C 0.966 177.058 176.117 -0.040 0.000 1.012 73 I CA -0.434 60.846 61.300 -0.033 0.000 1.195 73 I CB 0.418 38.407 38.000 -0.018 0.000 1.350 73 I HN 0.609 nan 8.210 nan 0.000 0.464 74 T N 2.308 116.813 114.554 -0.082 0.000 2.766 74 T HA 0.390 4.742 4.350 0.003 0.000 0.295 74 T C 1.420 176.096 174.700 -0.040 0.000 1.024 74 T CA 0.022 62.080 62.100 -0.070 0.000 1.018 74 T CB 1.211 69.995 68.868 -0.139 0.000 1.002 74 T HN 0.594 nan 8.240 nan 0.000 0.532 75 A N 1.038 123.863 122.820 0.008 0.000 1.972 75 A HA -0.056 4.265 4.320 0.003 0.000 0.219 75 A C 1.872 179.487 177.584 0.052 0.000 1.169 75 A CA 1.525 53.562 52.037 0.001 0.000 0.635 75 A CB -0.831 18.244 19.000 0.125 0.000 0.810 75 A HN 0.976 nan 8.150 nan 0.000 0.446 76 D N -1.806 118.655 120.400 0.102 0.000 2.325 76 D HA 0.075 4.717 4.640 0.003 0.000 0.234 76 D C -0.174 176.126 176.300 -0.000 0.000 1.122 76 D CA 0.626 54.686 54.000 0.100 0.000 0.850 76 D CB -0.359 40.473 40.800 0.053 0.000 0.921 76 D HN 0.335 nan 8.370 nan 0.000 0.513 77 D N -0.144 120.235 120.400 -0.035 0.000 3.068 77 D HA -0.159 4.483 4.640 0.003 0.000 0.218 77 D C -0.447 175.803 176.300 -0.083 0.000 1.145 77 D CA 0.401 54.371 54.000 -0.050 0.000 0.896 77 D CB -0.813 39.974 40.800 -0.021 0.000 1.105 77 D HN 0.306 nan 8.370 nan 0.000 0.423 78 R N 0.802 121.204 120.500 -0.163 0.000 2.490 78 R HA 0.274 4.615 4.340 0.003 0.000 0.280 78 R C 0.471 176.659 176.300 -0.187 0.000 1.077 78 R CA -0.205 55.742 56.100 -0.255 0.000 1.065 78 R CB 0.823 30.759 30.300 -0.607 0.000 1.003 78 R HN 0.026 nan 8.270 nan 0.000 0.470 79 K N 3.493 123.828 120.400 -0.109 0.000 2.268 79 K HA 0.231 4.553 4.320 0.003 0.000 0.276 79 K C -0.606 175.978 176.600 -0.027 0.000 1.080 79 K CA -0.503 55.753 56.287 -0.053 0.000 0.910 79 K CB 0.735 33.232 32.500 -0.004 0.000 1.163 79 K HN 0.450 nan 8.250 nan 0.000 0.465 80 V N 0.437 120.310 119.914 -0.068 0.000 3.113 80 V HA 0.602 4.724 4.120 0.003 0.000 0.316 80 V C -1.083 174.966 176.094 -0.075 0.000 1.125 80 V CA -1.060 61.223 62.300 -0.028 0.000 1.026 80 V CB 1.826 33.578 31.823 -0.119 0.000 1.080 80 V HN 0.593 nan 8.190 nan 0.000 0.444 81 K N 1.753 122.115 120.400 -0.063 0.000 2.206 81 K HA 0.676 4.998 4.320 0.003 0.000 0.264 81 K C -0.772 175.661 176.600 -0.278 0.000 0.967 81 K CA -0.309 55.877 56.287 -0.168 0.000 0.844 81 K CB 1.900 34.349 32.500 -0.085 0.000 1.099 81 K HN 0.805 nan 8.250 nan 0.000 0.441 82 S N 2.472 117.807 115.700 -0.609 0.000 2.532 82 S HA 0.610 5.082 4.470 0.003 0.000 0.301 82 S C -0.363 173.895 174.600 -0.569 0.000 1.083 82 S CA -0.736 57.044 58.200 -0.700 0.000 1.025 82 S CB 1.101 63.691 63.200 -1.017 0.000 1.056 82 S HN 0.408 nan 8.310 nan 0.000 0.494 83 I N 2.749 123.169 120.570 -0.250 0.000 2.533 83 I HA 0.494 4.665 4.170 0.003 0.000 0.290 83 I C -1.124 174.961 176.117 -0.054 0.000 1.056 83 I CA -0.468 60.797 61.300 -0.059 0.000 1.057 83 I CB 1.673 39.658 38.000 -0.025 0.000 1.240 83 I HN 0.421 nan 8.210 nan 0.000 0.423 84 I N 5.051 125.615 120.570 -0.010 0.000 2.436 84 I HA 0.466 4.637 4.170 0.003 0.000 0.289 84 I C -0.109 176.016 176.117 0.013 0.000 1.010 84 I CA -0.383 60.861 61.300 -0.094 0.000 1.098 84 I CB 2.302 40.059 38.000 -0.406 0.000 1.266 84 I HN 0.590 nan 8.210 nan 0.000 0.434 85 T N 3.106 117.657 114.554 -0.005 0.000 2.916 85 T HA 0.640 4.992 4.350 0.003 0.000 0.292 85 T C -0.875 173.832 174.700 0.010 0.000 1.064 85 T CA -0.825 61.289 62.100 0.023 0.000 1.011 85 T CB 2.202 71.079 68.868 0.016 0.000 1.152 85 T HN 0.294 nan 8.240 nan 0.000 0.510 86 L N 2.266 123.508 121.223 0.032 0.000 2.262 86 L HA 0.654 4.996 4.340 0.003 0.000 0.288 86 L C -1.087 175.807 176.870 0.039 0.000 1.035 86 L CA 0.061 54.924 54.840 0.038 0.000 0.820 86 L CB 0.588 42.687 42.059 0.066 0.000 1.204 86 L HN 0.850 nan 8.230 nan 0.000 0.424 87 D N 3.883 124.304 120.400 0.035 0.000 2.575 87 D HA 0.445 5.087 4.640 0.003 0.000 0.250 87 D C 0.682 177.006 176.300 0.040 0.000 1.279 87 D CA 0.301 54.320 54.000 0.030 0.000 0.925 87 D CB 1.525 42.334 40.800 0.015 0.000 1.261 87 D HN 0.784 nan 8.370 nan 0.000 0.567 88 G N 2.692 111.517 108.800 0.041 0.000 2.283 88 G HA2 -0.059 3.903 3.960 0.003 0.000 0.280 88 G HA3 -0.059 3.903 3.960 0.003 0.000 0.280 88 G C 1.150 176.089 174.900 0.064 0.000 1.029 88 G CA 0.894 46.021 45.100 0.044 0.000 0.840 88 G HN 1.671 nan 8.290 nan 0.000 0.505 89 G N -2.229 106.622 108.800 0.085 0.000 2.189 89 G HA2 0.133 4.095 3.960 0.003 0.000 0.267 89 G HA3 0.133 4.095 3.960 0.003 0.000 0.267 89 G C 0.750 175.791 174.900 0.234 0.000 0.975 89 G CA 1.402 46.582 45.100 0.133 0.000 0.644 89 G HN 2.338 nan 8.290 nan 0.000 0.537 90 A N -0.315 122.604 122.820 0.166 0.000 2.295 90 A HA 0.814 5.136 4.320 0.003 0.000 0.318 90 A C 0.275 177.846 177.584 -0.022 0.000 1.134 90 A CA -0.588 51.542 52.037 0.155 0.000 0.827 90 A CB 0.841 19.884 19.000 0.072 0.000 1.136 90 A HN 0.717 nan 8.150 nan 0.000 0.493 91 L N 2.128 123.174 121.223 -0.295 0.000 2.278 91 L HA 0.355 4.696 4.340 0.003 0.000 0.287 91 L C -0.821 175.933 176.870 -0.193 0.000 1.072 91 L CA -0.431 54.213 54.840 -0.326 0.000 0.819 91 L CB 1.048 42.754 42.059 -0.589 0.000 1.176 91 L HN 0.409 nan 8.230 nan 0.000 0.435 92 V N 4.099 123.946 119.914 -0.113 0.000 2.384 92 V HA 0.323 4.445 4.120 0.003 0.000 0.287 92 V C -0.128 175.912 176.094 -0.089 0.000 1.020 92 V CA -0.577 61.674 62.300 -0.081 0.000 0.850 92 V CB 1.580 33.379 31.823 -0.040 0.000 0.987 92 V HN 0.744 nan 8.190 nan 0.000 0.436 93 Q N 3.756 123.499 119.800 -0.095 0.000 2.331 93 Q HA 0.683 5.025 4.340 0.003 0.000 0.267 93 Q C -1.761 174.200 176.000 -0.065 0.000 1.006 93 Q CA -0.503 55.235 55.803 -0.108 0.000 0.818 93 Q CB 2.228 30.883 28.738 -0.140 0.000 1.276 93 Q HN 0.592 nan 8.270 nan 0.000 0.450 94 V N 4.229 124.104 119.914 -0.065 0.000 2.417 94 V HA 0.346 4.468 4.120 0.003 0.000 0.291 94 V C -0.574 175.494 176.094 -0.045 0.000 1.024 94 V CA -0.659 61.625 62.300 -0.027 0.000 0.861 94 V CB 1.604 33.416 31.823 -0.018 0.000 0.985 94 V HN 0.812 nan 8.190 nan 0.000 0.436 95 Q N 4.005 123.821 119.800 0.026 0.000 2.322 95 Q HA 0.565 4.906 4.340 0.003 0.000 0.265 95 Q C -0.953 175.190 176.000 0.239 0.000 0.985 95 Q CA -0.592 55.243 55.803 0.053 0.000 0.849 95 Q CB 2.586 31.346 28.738 0.037 0.000 1.274 95 Q HN 0.611 nan 8.270 nan 0.000 0.449 96 K N 2.492 123.015 120.400 0.205 0.000 2.316 96 K HA 0.648 4.970 4.320 0.003 0.000 0.251 96 K C -1.395 175.429 176.600 0.374 0.000 0.934 96 K CA -0.740 55.689 56.287 0.236 0.000 0.802 96 K CB 1.861 34.391 32.500 0.051 0.000 1.171 96 K HN 0.633 nan 8.250 nan 0.000 0.426 97 W N 0.839 122.108 121.300 -0.052 0.000 3.818 97 W HA 0.258 4.915 4.660 -0.004 0.000 0.283 97 W C -1.421 175.076 176.519 -0.037 0.000 1.265 97 W CA -0.766 56.552 57.345 -0.045 0.000 1.226 97 W CB 0.498 29.932 29.460 -0.044 0.000 1.281 97 W HN 0.568 nan 8.180 nan 0.000 0.539 98 D N 2.804 123.137 120.400 -0.112 0.000 2.708 98 D HA -0.129 4.513 4.640 0.003 0.000 0.236 98 D C 1.478 177.595 176.300 -0.305 0.000 1.146 98 D CA 2.837 56.720 54.000 -0.196 0.000 0.662 98 D CB -1.287 39.417 40.800 -0.158 0.000 1.059 98 D HN 1.796 nan 8.370 nan 0.000 0.428 99 G N -0.891 107.757 108.800 -0.254 0.000 2.168 99 G HA2 -0.393 3.569 3.960 0.003 0.000 0.263 99 G HA3 -0.393 3.569 3.960 0.003 0.000 0.263 99 G C 0.381 175.080 174.900 -0.335 0.000 0.977 99 G CA 1.108 46.068 45.100 -0.233 0.000 0.659 99 G HN 0.545 nan 8.290 nan 0.000 0.533 100 K N -0.117 119.927 120.400 -0.593 0.000 2.211 100 K HA 0.770 5.091 4.320 0.003 0.000 0.237 100 K C 0.139 176.358 176.600 -0.635 0.000 1.002 100 K CA -0.075 55.771 56.287 -0.735 0.000 0.885 100 K CB 1.928 33.693 32.500 -1.226 0.000 1.136 100 K HN 0.556 nan 8.250 nan 0.000 0.448 101 S N -0.495 114.974 115.700 -0.385 0.000 2.550 101 S HA 0.505 4.977 4.470 0.003 0.000 0.270 101 S C -1.186 173.489 174.600 0.125 0.000 1.145 101 S CA -0.705 57.464 58.200 -0.052 0.000 0.852 101 S CB 2.101 65.286 63.200 -0.025 0.000 1.119 101 S HN 0.533 nan 8.310 nan 0.000 0.465 102 T N 1.210 115.937 114.554 0.289 0.000 2.909 102 T HA 0.701 5.053 4.350 0.003 0.000 0.299 102 T C -1.274 173.533 174.700 0.178 0.000 1.073 102 T CA -0.234 62.029 62.100 0.272 0.000 0.999 102 T CB 1.818 70.924 68.868 0.396 0.000 1.098 102 T HN 0.784 nan 8.240 nan 0.000 0.477 103 T N 4.462 119.100 114.554 0.139 0.000 2.807 103 T HA 0.638 4.990 4.350 0.003 0.000 0.279 103 T C -0.484 174.239 174.700 0.038 0.000 0.993 103 T CA -0.406 61.733 62.100 0.066 0.000 0.970 103 T CB 0.551 69.444 68.868 0.042 0.000 0.950 103 T HN 0.504 nan 8.240 nan 0.000 0.441 104 I N 3.061 123.629 120.570 -0.004 0.000 2.382 104 I HA 0.417 4.588 4.170 0.003 0.000 0.286 104 I C 0.024 176.102 176.117 -0.064 0.000 1.002 104 I CA -0.645 60.629 61.300 -0.044 0.000 1.135 104 I CB 1.485 39.455 38.000 -0.049 0.000 1.288 104 I HN 0.288 nan 8.210 nan 0.000 0.448 105 K N 7.021 127.383 120.400 -0.062 0.000 2.235 105 K HA 0.583 4.905 4.320 0.003 0.000 0.266 105 K C -0.790 175.765 176.600 -0.076 0.000 0.980 105 K CA -0.721 55.528 56.287 -0.063 0.000 0.849 105 K CB 1.071 33.552 32.500 -0.032 0.000 1.098 105 K HN 0.538 nan 8.250 nan 0.000 0.445 106 R N 3.873 124.302 120.500 -0.117 0.000 2.360 106 R HA 0.264 4.606 4.340 0.003 0.000 0.318 106 R C -0.991 175.326 176.300 0.028 0.000 0.950 106 R CA -0.752 55.277 56.100 -0.118 0.000 0.837 106 R CB 1.470 31.607 30.300 -0.272 0.000 1.165 106 R HN 0.620 nan 8.270 nan 0.000 0.458 107 K N 1.316 121.792 120.400 0.128 0.000 2.477 107 K HA 0.509 4.831 4.320 0.003 0.000 0.255 107 K C -0.644 176.013 176.600 0.094 0.000 0.952 107 K CA -1.245 55.171 56.287 0.214 0.000 0.826 107 K CB 1.832 34.392 32.500 0.101 0.000 1.331 107 K HN 0.070 nan 8.250 nan 0.000 0.437 108 R N 1.326 121.826 120.500 0.001 0.000 2.410 108 R HA 0.248 4.589 4.340 0.003 0.000 0.288 108 R C -1.038 175.241 176.300 -0.034 0.000 1.051 108 R CA -0.413 55.625 56.100 -0.103 0.000 1.021 108 R CB 0.650 30.821 30.300 -0.215 0.000 1.032 108 R HN 0.876 nan 8.270 nan 0.000 0.481 109 D N 1.086 121.476 120.400 -0.017 0.000 2.386 109 D HA 0.346 4.988 4.640 0.003 0.000 0.247 109 D C 0.655 176.966 176.300 0.018 0.000 1.336 109 D CA 0.490 54.492 54.000 0.004 0.000 0.976 109 D CB 0.780 41.586 40.800 0.009 0.000 1.257 109 D HN 0.646 nan 8.370 nan 0.000 0.570 110 G N 4.509 113.318 108.800 0.015 0.000 2.611 110 G HA2 -0.347 3.614 3.960 0.003 0.000 0.301 110 G HA3 -0.347 3.614 3.960 0.003 0.000 0.301 110 G C 0.693 175.623 174.900 0.049 0.000 1.233 110 G CA 0.672 45.787 45.100 0.026 0.000 0.993 110 G HN 0.671 nan 8.290 nan 0.000 0.553 111 D N 0.984 121.425 120.400 0.069 0.000 2.336 111 D HA 0.184 4.826 4.640 0.003 0.000 0.229 111 D C 0.748 177.176 176.300 0.213 0.000 1.061 111 D CA 0.656 54.724 54.000 0.114 0.000 0.875 111 D CB 0.146 40.992 40.800 0.077 0.000 0.904 111 D HN 0.363 nan 8.370 nan 0.000 0.525 112 K N 0.219 120.717 120.400 0.164 0.000 2.139 112 K HA 0.470 4.792 4.320 0.003 0.000 0.243 112 K C -0.627 176.000 176.600 0.044 0.000 0.983 112 K CA -1.176 55.221 56.287 0.184 0.000 0.890 112 K CB 1.923 34.486 32.500 0.106 0.000 1.090 112 K HN 0.070 nan 8.250 nan 0.000 0.445 113 L N 1.480 122.646 121.223 -0.095 0.000 2.298 113 L HA 0.323 4.665 4.340 0.003 0.000 0.284 113 L C -1.224 175.603 176.870 -0.072 0.000 1.013 113 L CA -0.666 53.969 54.840 -0.341 0.000 0.824 113 L CB 1.519 42.926 42.059 -1.086 0.000 1.221 113 L HN 0.252 nan 8.230 nan 0.000 0.418 114 V N 6.140 126.033 119.914 -0.036 0.000 2.370 114 V HA 0.455 4.577 4.120 0.003 0.000 0.279 114 V C -0.258 175.839 176.094 0.005 0.000 1.029 114 V CA -0.607 61.701 62.300 0.013 0.000 0.870 114 V CB 1.572 33.399 31.823 0.007 0.000 0.984 114 V HN 0.507 nan 8.190 nan 0.000 0.451 115 V N 5.465 125.400 119.914 0.035 0.000 2.357 115 V HA 0.462 4.583 4.120 0.003 0.000 0.284 115 V C 0.076 176.156 176.094 -0.024 0.000 1.018 115 V CA -0.545 61.756 62.300 0.002 0.000 0.841 115 V CB 1.219 33.066 31.823 0.040 0.000 0.991 115 V HN 0.938 nan 8.190 nan 0.000 0.437 119 M N 4.488 124.274 119.600 0.310 0.000 2.165 119 M HA 0.619 5.101 4.480 0.003 0.000 0.283 119 M C -0.221 176.123 176.300 0.072 0.000 0.978 119 M CA -0.077 55.317 55.300 0.156 0.000 0.948 119 M CB 1.460 34.053 32.600 -0.012 0.000 1.599 119 M HN 0.598 nan 8.290 nan 0.000 0.450 120 K N 4.181 124.605 120.400 0.039 0.000 3.490 120 K HA -0.197 4.125 4.320 0.003 0.000 0.273 120 K C 0.752 177.367 176.600 0.026 0.000 0.916 120 K CA 0.927 57.222 56.287 0.013 0.000 0.718 120 K CB -2.133 30.358 32.500 -0.015 0.000 1.477 120 K HN 1.387 nan 8.250 nan 0.000 0.452 121 G N -1.197 107.629 108.800 0.043 0.000 2.175 121 G HA2 -0.338 3.623 3.960 0.003 0.000 0.265 121 G HA3 -0.338 3.623 3.960 0.003 0.000 0.265 121 G C 0.210 175.143 174.900 0.055 0.000 0.979 121 G CA 0.328 45.453 45.100 0.042 0.000 0.663 121 G HN 0.325 nan 8.290 nan 0.000 0.533 122 V N 1.098 121.060 119.914 0.079 0.000 2.407 122 V HA 0.639 4.761 4.120 0.003 0.000 0.278 122 V C 0.433 176.633 176.094 0.177 0.000 1.037 122 V CA 0.041 62.404 62.300 0.105 0.000 0.900 122 V CB 1.717 33.594 31.823 0.089 0.000 0.983 122 V HN 0.257 nan 8.190 nan 0.000 0.459 123 T N 3.579 118.213 114.554 0.133 0.000 2.792 123 T HA 0.375 4.727 4.350 0.003 0.000 0.280 123 T C -0.149 174.600 174.700 0.081 0.000 0.990 123 T CA -0.298 61.864 62.100 0.102 0.000 0.960 123 T CB 1.501 70.399 68.868 0.051 0.000 0.939 123 T HN 0.688 nan 8.240 nan 0.000 0.439 124 S N 2.507 118.211 115.700 0.007 0.000 2.489 124 S HA 0.631 5.102 4.470 0.003 0.000 0.291 124 S C -0.422 174.157 174.600 -0.036 0.000 1.151 124 S CA -0.480 57.730 58.200 0.016 0.000 1.082 124 S CB 0.568 63.783 63.200 0.026 0.000 1.019 124 S HN 0.634 nan 8.310 nan 0.000 0.492 125 T N 5.151 119.703 114.554 -0.004 0.000 2.809 125 T HA 0.508 4.860 4.350 0.003 0.000 0.284 125 T C -0.639 174.030 174.700 -0.052 0.000 0.992 125 T CA -0.595 61.489 62.100 -0.026 0.000 0.957 125 T CB 0.894 69.753 68.868 -0.014 0.000 0.942 125 T HN 0.615 nan 8.240 nan 0.000 0.439 126 R N 1.824 122.288 120.500 -0.061 0.000 2.513 126 R HA 0.712 5.054 4.340 0.003 0.000 0.301 126 R C -1.158 175.100 176.300 -0.070 0.000 0.968 126 R CA -0.669 55.353 56.100 -0.129 0.000 0.872 126 R CB 1.972 32.159 30.300 -0.188 0.000 1.177 126 R HN 0.387 nan 8.270 nan 0.000 0.444 127 V N 3.894 123.711 119.914 -0.163 0.000 2.513 127 V HA 0.510 4.631 4.120 0.003 0.000 0.299 127 V C -0.990 175.003 176.094 -0.169 0.000 1.035 127 V CA -0.776 61.491 62.300 -0.056 0.000 0.889 127 V CB 1.353 33.158 31.823 -0.031 0.000 0.988 127 V HN 0.597 nan 8.190 nan 0.000 0.440 128 Y N 1.889 122.201 120.300 0.020 0.000 2.536 128 Y HA 0.642 5.192 4.550 0.001 0.000 0.347 128 Y C 0.245 176.313 175.900 0.279 0.000 1.000 128 Y CA -1.020 57.161 58.100 0.135 0.000 1.051 128 Y CB 1.887 40.449 38.460 0.170 0.000 1.259 128 Y HN 0.756 nan 8.280 nan 0.000 0.468 129 E N 1.036 121.528 120.200 0.487 0.000 2.336 129 E HA 0.591 4.943 4.350 0.003 0.000 0.267 129 E C -1.178 175.604 176.600 0.302 0.000 0.906 129 E CA -1.295 55.349 56.400 0.405 0.000 0.781 129 E CB 1.691 31.499 29.700 0.181 0.000 1.261 129 E HN 0.541 nan 8.360 nan 0.000 0.436 130 R N 0.679 121.157 120.500 -0.036 0.000 2.570 130 R HA 0.277 4.619 4.340 0.003 0.000 0.277 130 R C 0.221 176.422 176.300 -0.166 0.000 1.039 130 R CA 0.276 56.134 56.100 -0.403 0.000 1.065 130 R CB 0.672 30.659 30.300 -0.522 0.000 0.964 130 R HN 0.636 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.716 122.820 -0.173 0.000 2.254 131 A HA 0.000 4.322 4.320 0.003 0.000 0.244 131 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 131 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486