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 3pyr_1_E DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.288 176.300 -0.020 0.000 1.140 6 M CA 0.000 55.346 55.300 0.077 0.000 0.988 6 M CB 0.000 32.707 32.600 0.178 0.000 1.302 7 Y N 1.085 121.425 120.300 0.067 0.000 2.763 7 Y HA 0.145 4.695 4.550 -0.000 0.000 0.230 7 Y C 0.607 176.542 175.900 0.057 0.000 1.030 7 Y CA 0.268 58.412 58.100 0.073 0.000 1.462 7 Y CB -0.471 38.022 38.460 0.056 0.000 1.299 7 Y HN 0.421 nan 8.280 nan 0.000 0.491 8 Q N 3.202 123.135 119.800 0.222 0.000 2.257 8 Q HA 0.163 4.503 4.340 -0.000 0.000 0.273 8 Q C -0.360 175.669 176.000 0.048 0.000 1.153 8 Q CA 0.220 56.086 55.803 0.103 0.000 0.922 8 Q CB -0.710 28.070 28.738 0.070 0.000 1.242 8 Q HN 0.362 nan 8.270 nan 0.000 0.409 9 I N -0.360 120.209 120.570 -0.003 0.000 2.498 9 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 9 I C -2.805 173.263 176.117 -0.082 0.000 0.984 9 I CA -3.002 58.267 61.300 -0.051 0.000 1.204 9 I CB 1.464 39.392 38.000 -0.120 0.000 1.362 9 I HN 0.298 nan 8.210 nan 0.000 0.471 10 P HA 0.360 nan 4.420 nan 0.000 0.276 10 P C -0.819 176.421 177.300 -0.099 0.000 1.230 10 P CA -0.115 62.944 63.100 -0.069 0.000 0.776 10 P CB 1.205 32.877 31.700 -0.048 0.000 0.888 11 V N 4.223 124.082 119.914 -0.093 0.000 2.735 11 V HA 0.476 4.596 4.120 -0.000 0.000 0.310 11 V C -0.548 175.503 176.094 -0.072 0.000 1.061 11 V CA -0.714 61.527 62.300 -0.098 0.000 0.913 11 V CB 2.211 33.967 31.823 -0.111 0.000 1.005 11 V HN 0.306 nan 8.190 nan 0.000 0.428 12 L N 3.150 124.336 121.223 -0.061 0.000 2.385 12 L HA 0.896 5.236 4.340 -0.000 0.000 0.273 12 L C -0.247 176.598 176.870 -0.041 0.000 0.990 12 L CA 0.512 55.314 54.840 -0.063 0.000 0.821 12 L CB 1.891 43.898 42.059 -0.087 0.000 1.279 12 L HN 0.815 nan 8.230 nan 0.000 0.412 13 S N 3.789 119.465 115.700 -0.040 0.000 2.625 13 S HA 0.516 4.986 4.470 -0.000 0.000 0.271 13 S C -2.335 172.254 174.600 -0.018 0.000 1.161 13 S CA -0.580 57.611 58.200 -0.015 0.000 0.820 13 S CB 1.822 65.018 63.200 -0.005 0.000 1.137 13 S HN 0.457 nan 8.310 nan 0.000 0.470 14 P HA -0.112 nan 4.420 nan 0.000 0.218 14 P C 1.372 178.667 177.300 -0.009 0.000 1.148 14 P CA 1.364 64.465 63.100 0.001 0.000 0.822 14 P CB -0.069 31.644 31.700 0.021 0.000 0.784 15 S N -2.088 113.608 115.700 -0.007 0.000 2.428 15 S HA 0.250 4.720 4.470 -0.000 0.000 0.230 15 S C 1.185 175.773 174.600 -0.020 0.000 1.014 15 S CA 0.729 58.923 58.200 -0.010 0.000 0.957 15 S CB -0.737 62.460 63.200 -0.005 0.000 0.784 15 S HN 0.368 nan 8.310 nan 0.000 0.499 16 G N 0.410 109.193 108.800 -0.029 0.000 2.356 16 G HA2 0.267 4.227 3.960 -0.000 0.000 0.288 16 G HA3 0.267 4.227 3.960 -0.000 0.000 0.288 16 G C -1.424 173.448 174.900 -0.046 0.000 1.302 16 G CA -1.221 43.856 45.100 -0.039 0.000 0.887 16 G HN 0.100 nan 8.290 nan 0.000 0.521 17 R N 0.843 121.314 120.500 -0.050 0.000 4.390 17 R HA 0.171 4.511 4.340 -0.000 0.000 0.229 17 R C 0.618 176.892 176.300 -0.044 0.000 1.674 17 R CA -0.401 55.667 56.100 -0.053 0.000 1.526 17 R CB -0.089 30.176 30.300 -0.058 0.000 1.418 17 R HN 0.494 nan 8.270 nan 0.000 0.790 18 R N 0.421 120.897 120.500 -0.040 0.000 2.357 18 R HA 0.056 4.396 4.340 -0.000 0.000 0.330 18 R C -0.815 175.460 176.300 -0.043 0.000 1.102 18 R CA -0.016 56.063 56.100 -0.034 0.000 0.974 18 R CB 0.231 30.515 30.300 -0.028 0.000 1.002 18 R HN 0.193 nan 8.270 nan 0.000 0.463 19 E N 4.290 124.467 120.200 -0.038 0.000 2.166 19 E HA 0.066 4.416 4.350 -0.000 0.000 0.279 19 E C 0.025 176.603 176.600 -0.038 0.000 1.095 19 E CA -0.165 56.210 56.400 -0.041 0.000 0.888 19 E CB 0.749 30.432 29.700 -0.029 0.000 1.041 19 E HN 0.488 nan 8.360 nan 0.000 0.414 20 L N 1.474 122.661 121.223 -0.061 0.000 2.891 20 L HA 0.693 5.033 4.340 -0.000 0.000 0.216 20 L C 0.444 177.299 176.870 -0.025 0.000 1.209 20 L CA -0.721 54.089 54.840 -0.051 0.000 0.957 20 L CB 0.392 42.395 42.059 -0.093 0.000 1.876 20 L HN 0.512 nan 8.230 nan 0.000 0.532 21 A N -1.104 121.718 122.820 0.003 0.000 2.530 21 A HA 0.916 5.236 4.320 -0.000 0.000 0.288 21 A C -1.119 176.539 177.584 0.125 0.000 1.172 21 A CA 0.059 52.148 52.037 0.087 0.000 0.733 21 A CB 1.673 20.760 19.000 0.145 0.000 1.320 21 A HN 0.740 nan 8.150 nan 0.000 0.419 22 A N -1.052 121.893 122.820 0.210 0.000 2.566 22 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 22 A C -0.431 177.213 177.584 0.101 0.000 1.278 22 A CA 0.468 52.664 52.037 0.266 0.000 0.711 22 A CB 0.972 20.174 19.000 0.337 0.000 1.332 22 A HN 0.766 nan 8.150 nan 0.000 0.478 23 D N -1.688 118.725 120.400 0.022 0.000 2.525 23 D HA 0.272 4.912 4.640 -0.000 0.000 0.231 23 D C -0.462 175.707 176.300 -0.219 0.000 1.216 23 D CA 0.005 53.921 54.000 -0.141 0.000 0.813 23 D CB 0.032 40.828 40.800 -0.007 0.000 1.108 23 D HN 0.290 nan 8.370 nan 0.000 0.524 24 L N 1.956 123.097 121.223 -0.137 0.000 2.514 24 L HA 0.255 4.595 4.340 -0.000 0.000 0.280 24 L C -1.599 175.188 176.870 -0.139 0.000 1.223 24 L CA -0.738 54.058 54.840 -0.073 0.000 0.864 24 L CB -0.332 41.761 42.059 0.058 0.000 1.118 24 L HN 0.005 nan 8.230 nan 0.000 0.494 25 P HA 0.116 nan 4.420 nan 0.000 0.274 25 P C -0.333 176.959 177.300 -0.014 0.000 1.264 25 P CA -0.060 63.018 63.100 -0.036 0.000 0.795 25 P CB 0.600 32.298 31.700 -0.003 0.000 1.064 26 A N -0.893 121.938 122.820 0.018 0.000 1.970 26 A HA 0.074 4.394 4.320 -0.000 0.000 0.204 26 A C 0.577 178.186 177.584 0.042 0.000 1.325 26 A CA 0.396 52.457 52.037 0.040 0.000 0.767 26 A CB -0.522 18.517 19.000 0.065 0.000 0.949 26 A HN 0.446 nan 8.150 nan 0.000 0.481 27 E N 1.361 121.586 120.200 0.040 0.000 2.351 27 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 27 E C -0.504 176.122 176.600 0.043 0.000 1.031 27 E CA 0.148 56.573 56.400 0.041 0.000 0.911 27 E CB 0.364 30.087 29.700 0.039 0.000 0.986 27 E HN 0.605 nan 8.360 nan 0.000 0.446 28 I N 0.725 121.324 120.570 0.047 0.000 2.330 28 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 28 I C 0.193 176.347 176.117 0.061 0.000 1.025 28 I CA -0.873 60.459 61.300 0.053 0.000 1.197 28 I CB 0.958 38.990 38.000 0.053 0.000 1.358 28 I HN 0.012 nan 8.210 nan 0.000 0.467 29 N N 8.518 127.261 118.700 0.071 0.000 2.415 29 N HA 0.236 4.976 4.740 -0.000 0.000 0.250 29 N C -1.709 173.868 175.510 0.112 0.000 1.127 29 N CA -1.929 51.176 53.050 0.092 0.000 0.945 29 N CB 1.183 39.732 38.487 0.103 0.000 1.196 29 N HN 0.421 nan 8.380 nan 0.000 0.499 30 P HA -0.150 nan 4.420 nan 0.000 0.216 30 P C 1.035 178.442 177.300 0.177 0.000 1.153 30 P CA 1.344 64.516 63.100 0.119 0.000 0.858 30 P CB 0.100 31.853 31.700 0.089 0.000 0.789 31 H N -0.470 118.665 119.070 0.108 0.000 2.321 31 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 31 H C 1.940 177.440 175.328 0.286 0.000 1.087 31 H CA 1.450 57.602 56.048 0.174 0.000 1.319 31 H CB -1.048 28.776 29.762 0.103 0.000 1.379 31 H HN -0.050 nan 8.280 nan 0.000 0.501 32 L N -0.591 120.659 121.223 0.045 0.000 1.990 32 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 32 L C 2.221 179.089 176.870 -0.003 0.000 1.072 32 L CA 1.515 56.338 54.840 -0.027 0.000 0.755 32 L CB -0.484 41.610 42.059 0.059 0.000 0.889 32 L HN 0.357 nan 8.230 nan 0.000 0.432 33 L N -0.443 120.822 121.223 0.071 0.000 1.997 33 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 33 L C 2.221 179.166 176.870 0.125 0.000 1.074 33 L CA 2.570 57.467 54.840 0.095 0.000 0.763 33 L CB -1.040 41.089 42.059 0.116 0.000 0.890 33 L HN 0.622 nan 8.230 nan 0.000 0.434 34 W N 0.638 121.917 121.300 -0.036 0.000 2.333 34 W HA -0.236 4.424 4.660 -0.000 0.000 0.316 34 W C 2.466 178.979 176.519 -0.010 0.000 1.215 34 W CA 2.158 59.497 57.345 -0.010 0.000 1.278 34 W CB -0.352 29.100 29.460 -0.013 0.000 1.154 34 W HN 0.224 nan 8.180 nan 0.000 0.486 35 E N -0.298 119.781 120.200 -0.202 0.000 2.086 35 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 35 E C 2.014 178.493 176.600 -0.202 0.000 1.012 35 E CA 2.422 58.584 56.400 -0.395 0.000 0.812 35 E CB -0.528 29.048 29.700 -0.208 0.000 0.743 35 E HN 0.252 nan 8.360 nan 0.000 0.453 36 V N 0.513 120.384 119.914 -0.071 0.000 2.427 36 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 36 V C 2.309 178.489 176.094 0.142 0.000 1.051 36 V CA 1.128 63.468 62.300 0.066 0.000 1.048 36 V CB -0.281 31.572 31.823 0.050 0.000 0.666 36 V HN 0.123 nan 8.190 nan 0.000 0.456 37 V N 0.563 120.501 119.914 0.039 0.000 2.358 37 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 37 V C 2.616 178.683 176.094 -0.045 0.000 1.047 37 V CA 2.368 64.716 62.300 0.081 0.000 1.035 37 V CB -0.797 31.112 31.823 0.142 0.000 0.658 37 V HN 0.584 nan 8.190 nan 0.000 0.452 38 R N -0.633 119.721 120.500 -0.244 0.000 2.083 38 R HA -0.270 4.070 4.340 -0.000 0.000 0.237 38 R C 2.184 178.427 176.300 -0.095 0.000 1.137 38 R CA 2.412 58.346 56.100 -0.275 0.000 0.951 38 R CB -0.628 29.290 30.300 -0.636 0.000 0.851 38 R HN 0.606 nan 8.270 nan 0.000 0.434 39 W N 1.875 123.051 121.300 -0.207 0.000 2.342 39 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 39 W C 1.838 178.178 176.519 -0.299 0.000 1.213 39 W CA 1.760 58.942 57.345 -0.272 0.000 1.251 39 W CB -0.038 29.277 29.460 -0.242 0.000 1.136 39 W HN 0.232 nan 8.180 nan 0.000 0.526 40 Q N 0.098 119.692 119.800 -0.343 0.000 2.046 40 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 40 Q C 2.284 177.960 176.000 -0.540 0.000 0.975 40 Q CA 1.849 57.292 55.803 -0.599 0.000 0.836 40 Q CB -0.736 27.829 28.738 -0.289 0.000 0.896 40 Q HN 0.386 nan 8.270 nan 0.000 0.428 41 L N -0.022 120.964 121.223 -0.395 0.000 2.376 41 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 41 L C 2.207 178.904 176.870 -0.290 0.000 1.133 41 L CA 0.584 55.214 54.840 -0.351 0.000 0.816 41 L CB -0.391 41.512 42.059 -0.260 0.000 0.933 41 L HN 0.185 nan 8.230 nan 0.000 0.449 42 A N 0.959 123.605 122.820 -0.290 0.000 1.984 42 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 42 A C 2.322 179.754 177.584 -0.255 0.000 1.173 42 A CA 0.731 52.652 52.037 -0.194 0.000 0.673 42 A CB -0.108 18.880 19.000 -0.021 0.000 0.830 42 A HN 0.431 nan 8.150 nan 0.000 0.453 43 K N 0.842 120.949 120.400 -0.488 0.000 2.155 43 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 43 K C 1.891 178.305 176.600 -0.311 0.000 1.052 43 K CA 1.278 57.282 56.287 -0.471 0.000 0.948 43 K CB -0.337 31.695 32.500 -0.780 0.000 0.728 43 K HN 0.506 nan 8.250 nan 0.000 0.448 44 R N 1.189 121.497 120.500 -0.321 0.000 2.153 44 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 44 R C 0.540 176.738 176.300 -0.170 0.000 1.072 44 R CA -0.101 55.855 56.100 -0.239 0.000 0.990 44 R CB -0.461 29.681 30.300 -0.263 0.000 0.889 44 R HN 0.013 nan 8.270 nan 0.000 0.452 45 R N 1.618 122.017 120.500 -0.169 0.000 2.678 45 R HA -0.007 4.333 4.340 -0.000 0.000 0.264 45 R C -0.252 176.023 176.300 -0.042 0.000 0.995 45 R CA 0.542 56.560 56.100 -0.137 0.000 1.098 45 R CB 0.340 30.510 30.300 -0.218 0.000 0.949 45 R HN 0.144 nan 8.270 nan 0.000 0.422 46 R N 0.642 121.130 120.500 -0.020 0.000 2.451 46 R HA 0.190 4.530 4.340 -0.000 0.000 0.307 46 R C -0.247 176.108 176.300 0.092 0.000 0.965 46 R CA -0.294 55.825 56.100 0.032 0.000 0.865 46 R CB 1.647 31.942 30.300 -0.009 0.000 1.174 46 R HN 0.815 nan 8.270 nan 0.000 0.455 47 G N 1.765 110.662 108.800 0.162 0.000 3.090 47 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.259 47 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.259 47 G C 0.693 175.647 174.900 0.091 0.000 0.797 47 G CA 0.088 45.302 45.100 0.191 0.000 2.032 47 G HN 0.654 nan 8.290 nan 0.000 0.614 48 T N 0.456 115.051 114.554 0.067 0.000 3.057 48 T HA 0.362 4.712 4.350 -0.000 0.000 0.254 48 T C 1.581 176.302 174.700 0.034 0.000 1.094 48 T CA 0.656 62.776 62.100 0.034 0.000 1.088 48 T CB -0.183 68.694 68.868 0.015 0.000 0.934 48 T HN 0.454 nan 8.240 nan 0.000 0.497 49 A N 1.354 124.206 122.820 0.053 0.000 2.451 49 A HA 0.588 4.908 4.320 -0.000 0.000 0.266 49 A C 0.313 177.924 177.584 0.045 0.000 1.119 49 A CA -0.231 51.834 52.037 0.047 0.000 0.786 49 A CB -0.014 19.022 19.000 0.060 0.000 1.061 49 A HN 0.404 nan 8.150 nan 0.000 0.503 50 S N 1.675 117.392 115.700 0.028 0.000 2.564 50 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 50 S C -0.384 174.224 174.600 0.013 0.000 1.124 50 S CA 0.173 58.385 58.200 0.020 0.000 0.869 50 S CB 1.652 64.858 63.200 0.010 0.000 1.105 50 S HN 1.650 nan 8.310 nan 0.000 0.472 51 T N 0.478 115.037 114.554 0.009 0.000 2.883 51 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 51 T C -1.429 173.263 174.700 -0.013 0.000 1.117 51 T CA -1.000 61.100 62.100 0.001 0.000 1.006 51 T CB 1.385 70.260 68.868 0.011 0.000 1.191 51 T HN 0.605 nan 8.240 nan 0.000 0.508 52 K N 1.345 121.729 120.400 -0.026 0.000 2.211 52 K HA 0.481 4.801 4.320 -0.000 0.000 0.275 52 K C 0.251 176.823 176.600 -0.047 0.000 1.024 52 K CA -0.617 55.644 56.287 -0.042 0.000 0.887 52 K CB 1.613 34.076 32.500 -0.062 0.000 1.084 52 K HN 0.716 nan 8.250 nan 0.000 0.463 53 T N 0.923 115.446 114.554 -0.051 0.000 2.813 53 T HA 0.000 4.350 4.350 -0.000 0.000 0.297 53 T C 1.484 176.148 174.700 -0.061 0.000 1.036 53 T CA -0.180 61.883 62.100 -0.062 0.000 1.044 53 T CB 0.594 69.421 68.868 -0.068 0.000 0.993 53 T HN 0.761 nan 8.240 nan 0.000 0.535 54 R N 1.485 121.951 120.500 -0.057 0.000 2.276 54 R HA -0.076 4.264 4.340 -0.000 0.000 0.243 54 R C 1.793 178.069 176.300 -0.041 0.000 1.161 54 R CA 1.961 58.040 56.100 -0.036 0.000 1.007 54 R CB -0.809 29.476 30.300 -0.025 0.000 0.867 54 R HN 0.686 nan 8.270 nan 0.000 0.472 55 G N 0.753 109.523 108.800 -0.051 0.000 2.439 55 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 55 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 55 G C -0.056 174.809 174.900 -0.059 0.000 1.199 55 G CA -0.070 45.002 45.100 -0.048 0.000 0.807 55 G HN 0.429 nan 8.290 nan 0.000 0.537 56 E N 0.214 120.375 120.200 -0.064 0.000 1.802 56 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 56 E C -0.948 175.588 176.600 -0.107 0.000 1.168 56 E CA -0.132 56.224 56.400 -0.074 0.000 1.033 56 E CB 1.284 30.948 29.700 -0.060 0.000 1.095 56 E HN 0.105 nan 8.360 nan 0.000 0.436 57 V N 0.957 120.786 119.914 -0.142 0.000 3.023 57 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 57 V C 0.561 176.469 176.094 -0.311 0.000 1.324 57 V CA -0.149 62.001 62.300 -0.251 0.000 0.979 57 V CB 1.750 33.408 31.823 -0.274 0.000 1.093 57 V HN 0.488 nan 8.190 nan 0.000 0.434 58 A N 5.261 127.823 122.820 -0.431 0.000 1.948 58 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 58 A C 0.857 178.342 177.584 -0.164 0.000 1.177 58 A CA 1.524 53.386 52.037 -0.292 0.000 0.636 58 A CB -0.799 18.038 19.000 -0.271 0.000 0.815 58 A HN 0.925 nan 8.150 nan 0.000 0.449 59 Y N 0.007 120.262 120.300 -0.076 0.000 2.641 59 Y HA 0.141 4.691 4.550 -0.000 0.000 0.351 59 Y C 1.607 177.453 175.900 -0.090 0.000 1.269 59 Y CA -0.026 58.016 58.100 -0.098 0.000 1.485 59 Y CB 0.210 38.587 38.460 -0.138 0.000 1.364 59 Y HN 0.256 nan 8.280 nan 0.000 0.651 60 S N 0.014 115.771 115.700 0.094 0.000 2.602 60 S HA 0.291 4.761 4.470 -0.000 0.000 0.257 60 S C 1.209 175.804 174.600 -0.008 0.000 1.250 60 S CA 0.022 58.230 58.200 0.012 0.000 0.986 60 S CB 0.225 63.411 63.200 -0.023 0.000 1.040 60 S HN 0.881 nan 8.310 nan 0.000 0.562 61 G N -0.405 108.380 108.800 -0.026 0.000 2.945 61 G HA2 0.179 4.139 3.960 -0.000 0.000 0.225 61 G HA3 0.179 4.139 3.960 -0.000 0.000 0.225 61 G C 0.328 175.201 174.900 -0.044 0.000 1.046 61 G CA -0.370 44.712 45.100 -0.031 0.000 0.842 61 G HN 0.668 nan 8.290 nan 0.000 0.543 62 R N 1.418 121.888 120.500 -0.051 0.000 2.583 62 R HA 0.090 4.430 4.340 -0.000 0.000 0.274 62 R C 0.197 176.449 176.300 -0.079 0.000 0.998 62 R CA -0.078 55.990 56.100 -0.053 0.000 1.081 62 R CB 0.343 30.612 30.300 -0.052 0.000 0.940 62 R HN 0.080 nan 8.270 nan 0.000 0.413 63 K N 3.811 124.175 120.400 -0.059 0.000 2.412 63 K HA -0.053 4.267 4.320 -0.000 0.000 0.281 63 K C 1.138 177.667 176.600 -0.118 0.000 1.027 63 K CA -0.293 55.949 56.287 -0.074 0.000 0.989 63 K CB 0.588 33.073 32.500 -0.024 0.000 0.935 63 K HN 0.529 nan 8.250 nan 0.000 0.475 64 I N 5.230 125.645 120.570 -0.258 0.000 2.353 64 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 64 I C -0.154 175.755 176.117 -0.346 0.000 1.119 64 I CA 0.935 61.969 61.300 -0.443 0.000 1.417 64 I CB 0.106 37.638 38.000 -0.780 0.000 1.078 64 I HN 0.565 nan 8.210 nan 0.000 0.421 65 W N -0.905 120.430 121.300 0.057 0.000 2.975 65 W HA 0.364 5.024 4.660 -0.000 0.000 0.342 65 W C -1.587 174.944 176.519 0.019 0.000 1.168 65 W CA -1.921 55.449 57.345 0.040 0.000 1.141 65 W CB -0.776 28.717 29.460 0.056 0.000 1.445 65 W HN -0.325 nan 8.180 nan 0.000 0.560 66 P HA -0.223 nan 4.420 nan 0.000 0.216 66 P C 0.221 177.570 177.300 0.082 0.000 1.150 66 P CA 2.849 66.019 63.100 0.118 0.000 0.843 66 P CB 0.161 31.902 31.700 0.068 0.000 0.787 67 Q N -1.161 118.713 119.800 0.122 0.000 2.454 67 Q HA -0.220 4.120 4.340 -0.000 0.000 0.307 67 Q C -1.155 174.795 176.000 -0.083 0.000 1.430 67 Q CA 0.825 56.659 55.803 0.052 0.000 0.786 67 Q CB -2.494 26.276 28.738 0.052 0.000 1.115 67 Q HN 0.436 nan 8.270 nan 0.000 0.389 68 K N -0.572 119.726 120.400 -0.170 0.000 2.619 68 K HA 0.278 4.598 4.320 -0.000 0.000 0.279 68 K C -0.619 175.664 176.600 -0.529 0.000 1.071 68 K CA -0.435 55.549 56.287 -0.504 0.000 1.039 68 K CB -0.214 31.882 32.500 -0.673 0.000 1.392 68 K HN 0.493 nan 8.250 nan 0.000 0.427 69 H N -0.496 118.572 119.070 -0.003 0.000 3.010 69 H HA -0.249 4.307 4.556 -0.000 0.000 0.272 69 H C 0.907 176.216 175.328 -0.032 0.000 1.151 69 H CA 1.330 57.369 56.048 -0.015 0.000 1.159 69 H CB -1.426 28.331 29.762 -0.008 0.000 1.295 69 H HN 0.835 nan 8.280 nan 0.000 0.344 70 T N -1.492 113.050 114.554 -0.021 0.000 3.009 70 T HA 0.226 4.576 4.350 -0.000 0.000 0.258 70 T C 2.175 176.803 174.700 -0.119 0.000 1.063 70 T CA 1.644 63.695 62.100 -0.082 0.000 1.139 70 T CB -0.305 68.486 68.868 -0.130 0.000 0.890 70 T HN 0.966 nan 8.240 nan 0.000 0.471 71 G N 1.336 110.083 108.800 -0.089 0.000 2.267 71 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 71 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 71 G C 0.523 175.340 174.900 -0.139 0.000 0.998 71 G CA 0.374 45.421 45.100 -0.088 0.000 0.620 71 G HN 0.558 nan 8.290 nan 0.000 0.529 72 R N 0.947 121.295 120.500 -0.253 0.000 2.747 72 R HA 0.674 5.013 4.340 -0.000 0.000 0.278 72 R C 1.761 177.977 176.300 -0.140 0.000 1.153 72 R CA 0.534 56.418 56.100 -0.361 0.000 1.206 72 R CB -0.300 29.396 30.300 -1.006 0.000 1.161 72 R HN 0.584 nan 8.270 nan 0.000 0.589 73 A N 1.056 123.878 122.820 0.003 0.000 3.221 73 A HA 0.027 4.347 4.320 -0.000 0.000 0.175 73 A C 0.252 177.897 177.584 0.103 0.000 0.976 73 A CA 0.811 52.901 52.037 0.088 0.000 1.205 73 A CB 0.053 19.154 19.000 0.169 0.000 1.172 73 A HN 0.599 nan 8.150 nan 0.000 0.597 74 R N -0.478 119.952 120.500 -0.116 0.000 2.585 74 R HA 0.400 4.740 4.340 -0.000 0.000 0.288 74 R C -2.033 174.005 176.300 -0.437 0.000 1.194 74 R CA -0.416 55.621 56.100 -0.106 0.000 1.006 74 R CB 0.562 30.804 30.300 -0.098 0.000 1.229 74 R HN 0.939 nan 8.270 nan 0.000 0.412 75 H N 1.311 120.439 119.070 0.097 0.000 2.990 75 H HA 0.457 5.013 4.556 -0.000 0.000 0.343 75 H C -0.149 175.142 175.328 -0.062 0.000 1.270 75 H CA -0.125 55.908 56.048 -0.026 0.000 1.118 75 H CB 2.339 32.010 29.762 -0.152 0.000 1.861 75 H HN 0.726 nan 8.280 nan 0.000 0.544 76 G N -0.097 108.777 108.800 0.124 0.000 3.345 76 G HA2 0.094 4.054 3.960 -0.000 0.000 0.202 76 G HA3 0.094 4.054 3.960 -0.000 0.000 0.202 76 G C -0.257 174.601 174.900 -0.070 0.000 1.740 76 G CA -0.205 44.905 45.100 0.017 0.000 0.806 76 G HN 0.665 nan 8.290 nan 0.000 0.718 77 D N 0.002 120.361 120.400 -0.069 0.000 2.348 77 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 77 D C 1.225 177.342 176.300 -0.305 0.000 1.110 77 D CA -0.647 53.253 54.000 -0.167 0.000 0.967 77 D CB 1.749 42.495 40.800 -0.090 0.000 1.139 77 D HN 0.152 nan 8.370 nan 0.000 0.466 78 I N 0.575 120.810 120.570 -0.559 0.000 2.614 78 I HA -0.014 4.156 4.170 -0.000 0.000 0.258 78 I C 2.584 178.451 176.117 -0.416 0.000 1.189 78 I CA 1.160 61.825 61.300 -1.059 0.000 1.462 78 I CB -0.574 36.760 38.000 -1.111 0.000 1.092 78 I HN 0.649 nan 8.210 nan 0.000 0.442 79 G N 1.007 109.779 108.800 -0.047 0.000 2.479 79 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 79 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 79 G C 1.010 175.975 174.900 0.108 0.000 1.115 79 G CA 0.417 45.598 45.100 0.135 0.000 0.757 79 G HN 0.540 nan 8.290 nan 0.000 0.560 80 A N 0.923 123.821 122.820 0.131 0.000 2.587 80 A HA 0.345 4.665 4.320 -0.000 0.000 0.235 80 A C -0.445 177.262 177.584 0.204 0.000 1.044 80 A CA -0.325 51.825 52.037 0.187 0.000 0.754 80 A CB 0.431 19.603 19.000 0.287 0.000 0.968 80 A HN 0.158 nan 8.150 nan 0.000 0.509 81 P HA -0.128 nan 4.420 nan 0.000 0.223 81 P C 0.699 178.048 177.300 0.082 0.000 1.144 81 P CA 1.113 64.260 63.100 0.077 0.000 0.783 81 P CB -0.212 31.502 31.700 0.023 0.000 0.771 82 I N -5.581 115.028 120.570 0.064 0.000 3.585 82 I HA 0.341 4.511 4.170 -0.000 0.000 0.325 82 I C -0.434 175.596 176.117 -0.145 0.000 1.370 82 I CA 0.136 61.416 61.300 -0.035 0.000 1.298 82 I CB -1.019 36.934 38.000 -0.079 0.000 1.387 82 I HN -0.230 nan 8.210 nan 0.000 0.466 83 F N 2.047 121.987 119.950 -0.018 0.000 2.946 83 F HA 0.231 4.758 4.527 -0.000 0.000 0.375 83 F C 0.271 176.054 175.800 -0.030 0.000 1.320 83 F CA -0.968 56.996 58.000 -0.060 0.000 1.181 83 F CB 1.349 40.289 39.000 -0.101 0.000 2.051 83 F HN 0.038 nan 8.300 nan 0.000 0.622 84 V N 3.733 123.750 119.914 0.173 0.000 2.971 84 V HA 0.068 4.188 4.120 -0.000 0.000 0.289 84 V C 0.987 177.160 176.094 0.132 0.000 1.298 84 V CA 2.349 64.722 62.300 0.122 0.000 1.374 84 V CB 0.083 31.957 31.823 0.084 0.000 0.823 84 V HN 1.116 nan 8.190 nan 0.000 0.473 85 G N 3.478 112.358 108.800 0.132 0.000 2.258 85 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.233 85 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.233 85 G C 0.967 176.030 174.900 0.273 0.000 1.006 85 G CA 0.180 45.391 45.100 0.184 0.000 0.620 85 G HN 2.091 nan 8.290 nan 0.000 0.511 86 G N 0.649 109.591 108.800 0.237 0.000 2.716 86 G HA2 0.571 4.531 3.960 -0.000 0.000 0.251 86 G HA3 0.571 4.531 3.960 -0.000 0.000 0.251 86 G C 0.985 175.960 174.900 0.124 0.000 1.224 86 G CA 0.532 45.770 45.100 0.230 0.000 0.891 86 G HN 1.349 nan 8.290 nan 0.000 0.561 87 G N -1.883 106.964 108.800 0.078 0.000 2.664 87 G HA2 0.389 4.349 3.960 -0.000 0.000 0.242 87 G HA3 0.389 4.349 3.960 -0.000 0.000 0.242 87 G C 0.074 174.981 174.900 0.012 0.000 1.225 87 G CA -0.203 44.904 45.100 0.012 0.000 0.849 87 G HN 0.711 nan 8.290 nan 0.000 0.581 88 V N 0.761 120.669 119.914 -0.010 0.000 2.953 88 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 88 V C 1.313 177.376 176.094 -0.051 0.000 1.073 88 V CA -0.286 62.010 62.300 -0.008 0.000 1.064 88 V CB 1.710 33.533 31.823 0.001 0.000 1.047 88 V HN 0.521 nan 8.190 nan 0.000 0.478 89 V N 3.931 123.817 119.914 -0.047 0.000 2.284 89 V HA 0.057 4.177 4.120 -0.000 0.000 0.236 89 V C 0.974 176.868 176.094 -0.333 0.000 1.044 89 V CA 1.405 63.610 62.300 -0.159 0.000 1.019 89 V CB -0.409 31.392 31.823 -0.036 0.000 0.657 89 V HN 0.791 nan 8.190 nan 0.000 0.465 90 F N 0.888 120.849 119.950 0.019 0.000 2.855 90 F HA 0.562 5.089 4.527 0.000 0.000 0.317 90 F C 1.247 177.057 175.800 0.017 0.000 1.169 90 F CA -0.599 57.411 58.000 0.016 0.000 1.299 90 F CB -0.202 38.808 39.000 0.016 0.000 0.962 90 F HN 0.152 nan 8.300 nan 0.000 0.506 91 G N 2.478 111.345 108.800 0.112 0.000 2.391 91 G HA2 0.137 4.097 3.960 -0.000 0.000 0.234 91 G HA3 0.137 4.097 3.960 -0.000 0.000 0.234 91 G C -2.207 172.742 174.900 0.083 0.000 1.284 91 G CA -0.767 44.383 45.100 0.083 0.000 0.873 91 G HN -0.010 nan 8.290 nan 0.000 0.549 92 P HA 0.093 nan 4.420 nan 0.000 0.262 92 P C -0.331 177.000 177.300 0.052 0.000 1.182 92 P CA 0.279 63.423 63.100 0.074 0.000 0.761 92 P CB 0.858 32.605 31.700 0.079 0.000 0.795 93 K N 3.576 124.002 120.400 0.043 0.000 2.211 93 K HA 0.549 4.869 4.320 -0.000 0.000 0.237 93 K C -2.418 174.195 176.600 0.021 0.000 1.002 93 K CA -2.439 53.862 56.287 0.024 0.000 0.885 93 K CB -0.225 32.284 32.500 0.014 0.000 1.136 93 K HN 0.216 nan 8.250 nan 0.000 0.448 94 P HA 0.223 nan 4.420 nan 0.000 0.271 94 P C -0.875 176.413 177.300 -0.020 0.000 1.216 94 P CA -0.184 62.924 63.100 0.013 0.000 0.776 94 P CB 0.525 32.230 31.700 0.008 0.000 0.881 95 R N 0.051 120.525 120.500 -0.045 0.000 2.687 95 R HA 0.495 4.835 4.340 -0.000 0.000 0.265 95 R C -1.590 174.604 176.300 -0.176 0.000 1.048 95 R CA -0.864 55.160 56.100 -0.125 0.000 0.884 95 R CB -0.250 29.938 30.300 -0.186 0.000 1.258 95 R HN 0.140 nan 8.270 nan 0.000 0.469 96 D N 0.682 120.996 120.400 -0.143 0.000 2.348 96 D HA 0.132 4.772 4.640 -0.000 0.000 0.253 96 D C -0.472 175.736 176.300 -0.153 0.000 1.161 96 D CA 0.079 54.028 54.000 -0.085 0.000 0.876 96 D CB 0.499 41.276 40.800 -0.038 0.000 1.160 96 D HN 0.583 nan 8.370 nan 0.000 0.459 97 Y N 1.362 121.661 120.300 -0.002 0.000 2.458 97 Y HA 0.117 4.667 4.550 -0.000 0.000 0.256 97 Y C 1.200 177.123 175.900 0.038 0.000 1.159 97 Y CA -0.194 57.919 58.100 0.021 0.000 1.261 97 Y CB 0.183 38.638 38.460 -0.008 0.000 1.119 97 Y HN 0.318 nan 8.280 nan 0.000 0.524 98 S N -0.001 115.757 115.700 0.098 0.000 2.693 98 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 98 S C -0.785 173.905 174.600 0.150 0.000 1.192 98 S CA -0.348 57.838 58.200 -0.024 0.000 0.994 98 S CB 1.154 64.285 63.200 -0.114 0.000 1.012 98 S HN 0.272 nan 8.310 nan 0.000 0.550 99 Y N -2.670 117.711 120.300 0.135 0.000 2.725 99 Y HA 0.605 5.155 4.550 -0.000 0.000 0.333 99 Y C -0.866 175.207 175.900 0.288 0.000 1.242 99 Y CA -1.248 56.953 58.100 0.169 0.000 1.059 99 Y CB 0.550 39.096 38.460 0.142 0.000 1.306 99 Y HN 0.511 nan 8.280 nan 0.000 0.454 100 T N 3.408 118.175 114.554 0.356 0.000 3.151 100 T HA 0.312 4.662 4.350 -0.000 0.000 0.332 100 T C -0.508 174.260 174.700 0.114 0.000 1.245 100 T CA -0.293 61.933 62.100 0.210 0.000 1.019 100 T CB -0.231 68.707 68.868 0.116 0.000 1.109 100 T HN 0.605 nan 8.240 nan 0.000 0.621 101 L N 5.434 126.581 121.223 -0.126 0.000 2.462 101 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 101 L C -2.174 174.485 176.870 -0.351 0.000 1.166 101 L CA -1.750 52.875 54.840 -0.358 0.000 0.880 101 L CB 0.021 41.432 42.059 -1.080 0.000 1.142 101 L HN 0.256 nan 8.230 nan 0.000 0.473 102 P HA -0.032 nan 4.420 nan 0.000 0.261 102 P C 0.041 177.223 177.300 -0.196 0.000 1.173 102 P CA 0.289 63.302 63.100 -0.145 0.000 0.760 102 P CB 0.400 32.044 31.700 -0.093 0.000 0.783 103 K N 2.559 122.869 120.400 -0.150 0.000 2.032 103 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 103 K C 1.766 178.290 176.600 -0.126 0.000 1.048 103 K CA 1.723 57.923 56.287 -0.146 0.000 0.927 103 K CB -0.190 32.255 32.500 -0.091 0.000 0.712 103 K HN 0.253 nan 8.250 nan 0.000 0.441 104 K N 0.673 121.017 120.400 -0.094 0.000 2.107 104 K HA -0.183 4.137 4.320 -0.000 0.000 0.211 104 K C 1.882 178.434 176.600 -0.080 0.000 1.049 104 K CA 1.483 57.726 56.287 -0.073 0.000 0.927 104 K CB -0.361 32.108 32.500 -0.053 0.000 0.714 104 K HN -0.011 nan 8.250 nan 0.000 0.452 105 V N 1.183 121.034 119.914 -0.106 0.000 2.358 105 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 105 V C 2.150 178.168 176.094 -0.127 0.000 1.047 105 V CA 1.655 63.892 62.300 -0.106 0.000 1.035 105 V CB -0.554 31.192 31.823 -0.129 0.000 0.658 105 V HN 0.273 nan 8.190 nan 0.000 0.452 106 R N 0.974 121.357 120.500 -0.196 0.000 2.103 106 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 106 R C 2.263 178.520 176.300 -0.071 0.000 1.142 106 R CA 1.543 57.533 56.100 -0.183 0.000 0.960 106 R CB -0.630 29.520 30.300 -0.249 0.000 0.858 106 R HN 0.513 nan 8.270 nan 0.000 0.439 107 K N 0.676 121.037 120.400 -0.066 0.000 2.001 107 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 107 K C 2.182 178.773 176.600 -0.016 0.000 1.048 107 K CA 0.872 57.137 56.287 -0.037 0.000 0.932 107 K CB -0.026 32.439 32.500 -0.059 0.000 0.715 107 K HN -0.029 nan 8.250 nan 0.000 0.437 108 K N 0.368 120.753 120.400 -0.025 0.000 2.000 108 K HA -0.172 4.148 4.320 -0.000 0.000 0.218 108 K C 2.284 178.896 176.600 0.020 0.000 1.053 108 K CA 1.933 58.217 56.287 -0.005 0.000 0.946 108 K CB -1.160 31.334 32.500 -0.009 0.000 0.723 108 K HN 0.345 nan 8.250 nan 0.000 0.446 109 G N 1.926 110.735 108.800 0.014 0.000 2.513 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 109 G C 1.609 176.547 174.900 0.063 0.000 1.160 109 G CA 1.122 46.245 45.100 0.038 0.000 0.767 109 G HN 0.256 nan 8.290 nan 0.000 0.571 110 L N 1.509 122.775 121.223 0.072 0.000 1.990 110 L HA 0.014 4.354 4.340 -0.000 0.000 0.213 110 L C 3.119 180.092 176.870 0.171 0.000 1.072 110 L CA 2.444 57.356 54.840 0.121 0.000 0.755 110 L CB -1.003 41.142 42.059 0.143 0.000 0.889 110 L HN 0.273 nan 8.230 nan 0.000 0.432 111 A N -0.643 122.274 122.820 0.162 0.000 1.865 111 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 111 A C 2.305 179.970 177.584 0.136 0.000 1.191 111 A CA 2.427 54.578 52.037 0.189 0.000 0.623 111 A CB -0.685 18.361 19.000 0.077 0.000 0.826 111 A HN 0.558 nan 8.150 nan 0.000 0.444 112 M N -0.555 119.097 119.600 0.087 0.000 2.149 112 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 112 M C 2.502 178.843 176.300 0.069 0.000 1.064 112 M CA 1.440 56.782 55.300 0.070 0.000 1.102 112 M CB -0.529 32.106 32.600 0.059 0.000 1.369 112 M HN 0.534 nan 8.290 nan 0.000 0.408 113 A N 0.145 123.007 122.820 0.070 0.000 1.835 113 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 113 A C 2.218 179.826 177.584 0.041 0.000 1.199 113 A CA 1.854 53.922 52.037 0.053 0.000 0.615 113 A CB -1.120 17.909 19.000 0.048 0.000 0.838 113 A HN 0.272 nan 8.150 nan 0.000 0.444 114 V N 0.181 120.115 119.914 0.032 0.000 2.282 114 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 114 V C 3.075 179.207 176.094 0.062 0.000 1.057 114 V CA 2.266 64.566 62.300 0.001 0.000 1.032 114 V CB -1.534 30.237 31.823 -0.087 0.000 0.645 114 V HN 0.653 nan 8.190 nan 0.000 0.447 115 A N 0.348 123.226 122.820 0.097 0.000 1.892 115 A HA -0.365 3.955 4.320 -0.000 0.000 0.218 115 A C 2.062 179.684 177.584 0.063 0.000 1.188 115 A CA 2.536 54.626 52.037 0.087 0.000 0.631 115 A CB -0.897 18.147 19.000 0.073 0.000 0.822 115 A HN 0.668 nan 8.150 nan 0.000 0.447 116 D N -1.014 119.419 120.400 0.055 0.000 2.092 116 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 116 D C 2.095 178.421 176.300 0.042 0.000 0.994 116 D CA 1.788 55.816 54.000 0.047 0.000 0.828 116 D CB -0.147 40.680 40.800 0.045 0.000 0.963 116 D HN 0.272 nan 8.370 nan 0.000 0.450 117 R N -0.014 120.508 120.500 0.038 0.000 2.152 117 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 117 R C 1.940 178.262 176.300 0.037 0.000 1.117 117 R CA 1.538 57.657 56.100 0.033 0.000 0.981 117 R CB -0.717 29.597 30.300 0.024 0.000 0.870 117 R HN 0.263 nan 8.270 nan 0.000 0.451 118 A N -0.034 122.814 122.820 0.047 0.000 1.930 118 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 118 A C 2.156 179.768 177.584 0.047 0.000 1.176 118 A CA 1.142 53.210 52.037 0.051 0.000 0.632 118 A CB -0.471 18.575 19.000 0.077 0.000 0.819 118 A HN 0.354 nan 8.150 nan 0.000 0.445 119 R N 0.166 120.695 120.500 0.048 0.000 2.092 119 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 119 R C 1.599 177.922 176.300 0.038 0.000 1.119 119 R CA 1.582 57.710 56.100 0.047 0.000 0.970 119 R CB -0.230 30.099 30.300 0.048 0.000 0.864 119 R HN 0.631 nan 8.270 nan 0.000 0.440 120 E N -0.629 119.591 120.200 0.033 0.000 2.338 120 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 120 E C 0.379 176.993 176.600 0.023 0.000 1.007 120 E CA 0.537 56.953 56.400 0.027 0.000 0.849 120 E CB 0.098 29.813 29.700 0.025 0.000 0.774 120 E HN 0.607 nan 8.360 nan 0.000 0.506 121 G N 1.739 110.554 108.800 0.025 0.000 2.470 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.286 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.286 121 G C 0.444 175.354 174.900 0.016 0.000 1.115 121 G CA 0.207 45.318 45.100 0.018 0.000 1.122 121 G HN 0.029 nan 8.290 nan 0.000 0.522 122 K N -0.949 119.465 120.400 0.022 0.000 2.544 122 K HA 0.178 4.498 4.320 -0.000 0.000 0.213 122 K C 1.035 177.654 176.600 0.032 0.000 1.392 122 K CA -0.294 56.009 56.287 0.027 0.000 0.980 122 K CB 0.247 32.767 32.500 0.033 0.000 1.177 122 K HN 0.583 nan 8.250 nan 0.000 0.570 123 L N 3.602 124.842 121.223 0.028 0.000 2.638 123 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 123 L C -0.580 176.294 176.870 0.007 0.000 1.147 123 L CA -0.085 54.771 54.840 0.027 0.000 0.941 123 L CB -0.279 41.802 42.059 0.037 0.000 1.251 123 L HN -0.064 nan 8.230 nan 0.000 0.479 124 L N 6.710 127.945 121.223 0.020 0.000 2.298 124 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 124 L C -0.983 175.891 176.870 0.006 0.000 1.013 124 L CA -0.324 54.517 54.840 0.003 0.000 0.824 124 L CB 1.219 43.290 42.059 0.021 0.000 1.221 124 L HN 0.503 nan 8.230 nan 0.000 0.418 125 L N 6.982 128.167 121.223 -0.062 0.000 2.312 125 L HA 0.367 4.707 4.340 -0.000 0.000 0.287 125 L C 0.442 177.301 176.870 -0.017 0.000 1.091 125 L CA -0.709 54.089 54.840 -0.070 0.000 0.846 125 L CB 0.748 42.657 42.059 -0.250 0.000 1.219 125 L HN 0.606 nan 8.230 nan 0.000 0.439 126 V N 0.449 120.398 119.914 0.058 0.000 3.610 126 V HA 0.539 4.659 4.120 -0.000 0.000 0.285 126 V C 0.335 176.456 176.094 0.045 0.000 1.012 126 V CA 0.016 62.344 62.300 0.047 0.000 0.975 126 V CB 1.816 33.693 31.823 0.089 0.000 1.247 126 V HN 0.777 nan 8.190 nan 0.000 0.424 127 E N -0.373 119.822 120.200 -0.008 0.000 2.186 127 E HA 0.275 4.625 4.350 -0.000 0.000 0.244 127 E C 0.622 177.248 176.600 0.044 0.000 1.089 127 E CA 0.407 56.846 56.400 0.066 0.000 1.667 127 E CB -0.532 29.206 29.700 0.063 0.000 3.574 127 E HN 1.293 nan 8.360 nan 0.000 1.014 128 A N 1.386 124.209 122.820 0.005 0.000 2.492 128 A HA 0.469 4.789 4.320 -0.000 0.000 0.254 128 A C -0.848 176.741 177.584 0.008 0.000 1.091 128 A CA 0.381 52.466 52.037 0.080 0.000 0.768 128 A CB -0.494 18.570 19.000 0.108 0.000 1.028 128 A HN 0.188 nan 8.150 nan 0.000 0.498 129 F N 2.173 122.208 119.950 0.142 0.000 2.810 129 F HA 0.443 4.970 4.527 -0.000 0.000 0.373 129 F C 1.064 176.869 175.800 0.008 0.000 1.174 129 F CA -0.101 57.838 58.000 -0.102 0.000 1.141 129 F CB 1.433 40.298 39.000 -0.224 0.000 1.420 129 F HN 0.697 nan 8.300 nan 0.000 0.518 130 A N 2.226 125.230 122.820 0.306 0.000 2.121 130 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 130 A C 1.753 179.444 177.584 0.179 0.000 1.154 130 A CA 0.863 53.047 52.037 0.245 0.000 0.679 130 A CB -0.759 18.411 19.000 0.283 0.000 0.795 130 A HN 0.739 nan 8.150 nan 0.000 0.458 131 G N 0.658 109.554 108.800 0.159 0.000 2.624 131 G HA2 0.304 4.263 3.960 -0.000 0.000 0.292 131 G HA3 0.304 4.263 3.960 -0.000 0.000 0.292 131 G C 1.029 175.960 174.900 0.051 0.000 0.777 131 G CA 0.329 45.495 45.100 0.111 0.000 1.883 131 G HN 0.724 nan 8.290 nan 0.000 0.505 132 V N 0.630 120.578 119.914 0.056 0.000 2.261 132 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 132 V C 0.982 177.075 176.094 -0.002 0.000 1.047 132 V CA 1.069 63.387 62.300 0.029 0.000 1.015 132 V CB -0.558 31.286 31.823 0.036 0.000 0.642 132 V HN 0.459 nan 8.190 nan 0.000 0.446 133 N N -0.003 118.697 118.700 -0.000 0.000 2.653 133 N HA 0.480 5.220 4.740 -0.000 0.000 0.294 133 N C 0.290 175.782 175.510 -0.031 0.000 1.305 133 N CA 0.130 53.168 53.050 -0.019 0.000 0.827 133 N CB 1.353 39.835 38.487 -0.008 0.000 1.415 133 N HN 0.378 nan 8.380 nan 0.000 0.546 134 G N 0.549 109.322 108.800 -0.044 0.000 2.924 134 G HA2 0.139 4.099 3.960 -0.000 0.000 0.273 134 G HA3 0.139 4.099 3.960 -0.000 0.000 0.273 134 G C -0.041 174.842 174.900 -0.028 0.000 0.734 134 G CA 0.553 45.620 45.100 -0.055 0.000 2.065 134 G HN 0.138 nan 8.290 nan 0.000 0.580 135 K N 0.856 121.253 120.400 -0.004 0.000 2.545 135 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 135 K C 1.461 178.096 176.600 0.058 0.000 0.948 135 K CA -0.422 55.880 56.287 0.024 0.000 0.827 135 K CB 1.080 33.602 32.500 0.036 0.000 1.128 135 K HN 0.186 nan 8.250 nan 0.000 0.429 136 T N 0.466 115.052 114.554 0.053 0.000 2.720 136 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 136 T C 1.381 176.181 174.700 0.167 0.000 1.037 136 T CA 1.206 63.365 62.100 0.098 0.000 1.144 136 T CB -0.136 68.773 68.868 0.069 0.000 0.864 136 T HN 0.535 nan 8.240 nan 0.000 0.444 137 K N 1.262 121.737 120.400 0.125 0.000 2.034 137 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 137 K C 2.559 179.254 176.600 0.159 0.000 1.051 137 K CA 2.148 58.512 56.287 0.129 0.000 0.931 137 K CB -0.282 32.273 32.500 0.091 0.000 0.715 137 K HN 0.611 nan 8.250 nan 0.000 0.446 138 E N 0.089 120.383 120.200 0.156 0.000 2.033 138 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 138 E C 1.949 178.704 176.600 0.258 0.000 1.011 138 E CA 1.583 58.090 56.400 0.178 0.000 0.815 138 E CB -0.323 29.467 29.700 0.149 0.000 0.755 138 E HN 0.265 nan 8.360 nan 0.000 0.451 139 F N 1.274 121.304 119.950 0.134 0.000 2.171 139 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 139 F C 2.086 178.059 175.800 0.289 0.000 1.090 139 F CA 0.796 58.907 58.000 0.186 0.000 1.293 139 F CB -0.047 38.988 39.000 0.058 0.000 1.013 139 F HN -0.024 nan 8.300 nan 0.000 0.486 140 L N 0.367 121.764 121.223 0.290 0.000 2.083 140 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 140 L C 2.473 179.422 176.870 0.132 0.000 1.083 140 L CA 1.927 56.906 54.840 0.232 0.000 0.752 140 L CB -1.373 40.836 42.059 0.248 0.000 0.899 140 L HN 0.189 nan 8.230 nan 0.000 0.433 141 A N -1.571 121.329 122.820 0.133 0.000 1.872 141 A HA -0.264 4.056 4.320 -0.000 0.000 0.214 141 A C 2.172 179.799 177.584 0.072 0.000 1.187 141 A CA 1.394 53.486 52.037 0.091 0.000 0.614 141 A CB -1.449 17.611 19.000 0.100 0.000 0.826 141 A HN 0.666 nan 8.150 nan 0.000 0.442 142 W N 0.868 122.117 121.300 -0.085 0.000 2.338 142 W HA -0.196 4.464 4.660 -0.000 0.000 0.304 142 W C 2.275 178.669 176.519 -0.207 0.000 1.212 142 W CA 2.490 59.761 57.345 -0.124 0.000 1.264 142 W CB -0.042 29.366 29.460 -0.086 0.000 1.142 142 W HN 0.344 nan 8.180 nan 0.000 0.512 143 A N 0.289 123.116 122.820 0.012 0.000 1.968 143 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 143 A C 2.015 179.493 177.584 -0.177 0.000 1.169 143 A CA 1.741 53.693 52.037 -0.141 0.000 0.638 143 A CB -0.892 18.058 19.000 -0.083 0.000 0.812 143 A HN 0.410 nan 8.150 nan 0.000 0.446 144 K N 0.122 120.460 120.400 -0.104 0.000 2.009 144 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 144 K C 1.617 178.114 176.600 -0.172 0.000 1.049 144 K CA 1.798 58.024 56.287 -0.101 0.000 0.929 144 K CB -0.206 32.264 32.500 -0.050 0.000 0.714 144 K HN 0.570 nan 8.250 nan 0.000 0.440 145 E N -0.627 119.436 120.200 -0.228 0.000 2.482 145 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 145 E C 1.287 177.654 176.600 -0.388 0.000 1.047 145 E CA 0.424 56.665 56.400 -0.264 0.000 0.869 145 E CB 0.247 29.803 29.700 -0.241 0.000 0.836 145 E HN 0.404 nan 8.360 nan 0.000 0.520 146 A N 0.176 122.677 122.820 -0.533 0.000 2.238 146 A HA 0.288 4.608 4.320 -0.000 0.000 0.210 146 A C 1.676 179.057 177.584 -0.338 0.000 1.179 146 A CA 0.720 52.375 52.037 -0.637 0.000 0.827 146 A CB 0.053 18.340 19.000 -1.188 0.000 0.856 146 A HN 0.291 nan 8.150 nan 0.000 0.488 147 G N -1.068 107.591 108.800 -0.234 0.000 2.141 147 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 147 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 147 G C 0.060 174.902 174.900 -0.097 0.000 0.984 147 G CA 0.158 45.170 45.100 -0.145 0.000 0.660 147 G HN 0.517 nan 8.290 nan 0.000 0.525 148 L N 2.120 123.298 121.223 -0.075 0.000 2.475 148 L HA 0.305 4.645 4.340 -0.000 0.000 0.253 148 L C 1.321 178.118 176.870 -0.122 0.000 1.137 148 L CA -0.276 54.576 54.840 0.019 0.000 1.058 148 L CB 0.576 42.800 42.059 0.276 0.000 1.382 148 L HN 0.250 nan 8.230 nan 0.000 0.416 149 D N 0.748 121.012 120.400 -0.227 0.000 2.309 149 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 149 D C 1.415 177.325 176.300 -0.651 0.000 0.968 149 D CA 0.997 54.813 54.000 -0.307 0.000 0.882 149 D CB 0.241 40.909 40.800 -0.221 0.000 0.918 149 D HN 0.582 nan 8.370 nan 0.000 0.503 150 G N -0.553 107.579 108.800 -1.112 0.000 2.159 150 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.227 150 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.227 150 G C 0.977 175.353 174.900 -0.874 0.000 0.986 150 G CA 0.350 44.204 45.100 -2.075 0.000 0.651 150 G HN 0.338 nan 8.290 nan 0.000 0.523 151 S N 0.254 115.676 115.700 -0.463 0.000 2.660 151 S HA 0.283 4.753 4.470 -0.000 0.000 0.223 151 S C 0.527 175.060 174.600 -0.112 0.000 0.963 151 S CA 0.908 58.972 58.200 -0.227 0.000 0.932 151 S CB 0.142 63.246 63.200 -0.161 0.000 0.775 151 S HN 0.728 nan 8.310 nan 0.000 0.531 152 E N 1.109 121.264 120.200 -0.075 0.000 2.304 152 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 152 E C -0.887 175.858 176.600 0.242 0.000 0.898 152 E CA -0.516 55.924 56.400 0.066 0.000 0.764 152 E CB 1.797 31.532 29.700 0.058 0.000 1.216 152 E HN 0.220 nan 8.360 nan 0.000 0.419 153 S N 0.816 116.646 115.700 0.216 0.000 2.560 153 S HA 0.277 4.747 4.470 -0.000 0.000 0.284 153 S C 0.131 174.874 174.600 0.239 0.000 1.327 153 S CA -0.586 57.768 58.200 0.257 0.000 1.055 153 S CB 0.536 63.821 63.200 0.141 0.000 0.868 153 S HN 0.256 nan 8.310 nan 0.000 0.506 154 V N 3.674 123.727 119.914 0.231 0.000 2.577 154 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 154 V C -0.532 175.610 176.094 0.079 0.000 1.042 154 V CA -0.832 61.575 62.300 0.180 0.000 0.872 154 V CB 1.540 33.527 31.823 0.272 0.000 0.998 154 V HN 0.887 nan 8.190 nan 0.000 0.423 155 L N 6.224 127.488 121.223 0.067 0.000 2.358 155 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 155 L C -0.338 176.559 176.870 0.045 0.000 1.136 155 L CA -0.126 54.732 54.840 0.031 0.000 0.970 155 L CB 0.461 42.531 42.059 0.019 0.000 1.314 155 L HN 0.646 nan 8.230 nan 0.000 0.427 156 L N 5.708 126.950 121.223 0.031 0.000 2.485 156 L HA 0.303 4.643 4.340 -0.000 0.000 0.279 156 L C -0.539 176.336 176.870 0.009 0.000 1.124 156 L CA 0.463 55.336 54.840 0.055 0.000 0.888 156 L CB 0.550 42.619 42.059 0.017 0.000 1.217 156 L HN 0.313 nan 8.230 nan 0.000 0.464 157 V N 4.928 124.869 119.914 0.046 0.000 2.427 157 V HA 0.761 4.881 4.120 -0.000 0.000 0.286 157 V C 0.258 176.375 176.094 0.038 0.000 1.034 157 V CA -0.249 62.066 62.300 0.024 0.000 0.893 157 V CB 1.439 33.282 31.823 0.034 0.000 0.982 157 V HN 0.881 nan 8.190 nan 0.000 0.452 158 T N 2.384 116.930 114.554 -0.013 0.000 2.907 158 T HA 0.435 4.785 4.350 -0.000 0.000 0.344 158 T C 0.837 175.498 174.700 -0.065 0.000 1.675 158 T CA 0.241 62.321 62.100 -0.033 0.000 1.076 158 T CB 1.440 70.226 68.868 -0.137 0.000 1.483 158 T HN 0.760 nan 8.240 nan 0.000 0.487 159 G N 1.738 110.508 108.800 -0.050 0.000 2.464 159 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 159 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 159 G C 0.623 175.467 174.900 -0.093 0.000 1.138 159 G CA -0.026 45.044 45.100 -0.051 0.000 0.793 159 G HN 0.846 nan 8.290 nan 0.000 0.539 160 N N 0.755 119.365 118.700 -0.150 0.000 2.416 160 N HA 0.049 4.789 4.740 -0.000 0.000 0.265 160 N C 0.741 176.132 175.510 -0.198 0.000 1.195 160 N CA -0.090 52.851 53.050 -0.182 0.000 0.943 160 N CB 0.578 38.907 38.487 -0.262 0.000 1.115 160 N HN 0.242 nan 8.380 nan 0.000 0.481 161 E N 2.646 122.758 120.200 -0.146 0.000 2.338 161 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 161 E C 1.198 177.702 176.600 -0.160 0.000 1.007 161 E CA 0.652 56.968 56.400 -0.139 0.000 0.849 161 E CB 0.218 29.858 29.700 -0.100 0.000 0.774 161 E HN 0.630 nan 8.360 nan 0.000 0.506 162 L N -0.227 120.893 121.223 -0.171 0.000 2.095 162 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 162 L C 2.231 178.959 176.870 -0.237 0.000 1.080 162 L CA 1.033 55.771 54.840 -0.169 0.000 0.759 162 L CB -0.613 41.363 42.059 -0.138 0.000 0.914 162 L HN 0.007 nan 8.230 nan 0.000 0.439 163 V N -0.701 119.009 119.914 -0.340 0.000 2.469 163 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 163 V C 2.741 178.572 176.094 -0.437 0.000 1.064 163 V CA 1.379 63.394 62.300 -0.475 0.000 1.066 163 V CB -0.657 30.703 31.823 -0.773 0.000 0.667 163 V HN 0.322 nan 8.190 nan 0.000 0.461 164 R N 0.405 120.703 120.500 -0.336 0.000 2.082 164 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 164 R C 2.482 178.614 176.300 -0.280 0.000 1.136 164 R CA 1.526 57.452 56.100 -0.289 0.000 0.935 164 R CB -0.654 29.523 30.300 -0.204 0.000 0.842 164 R HN 0.372 nan 8.270 nan 0.000 0.430 165 R N 0.256 120.626 120.500 -0.217 0.000 2.140 165 R HA -0.214 4.126 4.340 -0.000 0.000 0.250 165 R C 2.011 178.191 176.300 -0.201 0.000 1.150 165 R CA 1.707 57.704 56.100 -0.173 0.000 0.966 165 R CB -1.041 29.182 30.300 -0.129 0.000 0.869 165 R HN 0.350 nan 8.270 nan 0.000 0.445 166 A N 1.353 124.013 122.820 -0.267 0.000 1.823 166 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 166 A C 2.387 179.705 177.584 -0.443 0.000 1.227 166 A CA 1.793 53.656 52.037 -0.289 0.000 0.616 166 A CB -1.085 17.734 19.000 -0.302 0.000 0.874 166 A HN 0.366 nan 8.150 nan 0.000 0.455 167 A N -0.938 121.348 122.820 -0.891 0.000 2.125 167 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 167 A C 2.093 179.411 177.584 -0.443 0.000 1.156 167 A CA 1.654 53.186 52.037 -0.841 0.000 0.671 167 A CB -0.627 17.697 19.000 -1.126 0.000 0.794 167 A HN 0.599 nan 8.150 nan 0.000 0.459 168 R N 0.102 120.395 120.500 -0.345 0.000 2.179 168 R HA -0.247 4.093 4.340 -0.000 0.000 0.238 168 R C 2.170 178.367 176.300 -0.172 0.000 1.119 168 R CA 2.186 58.151 56.100 -0.224 0.000 0.915 168 R CB -0.376 29.817 30.300 -0.179 0.000 0.870 168 R HN 0.640 nan 8.270 nan 0.000 0.432 169 N N 0.559 119.174 118.700 -0.141 0.000 2.354 169 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 169 N C -0.035 175.421 175.510 -0.091 0.000 1.021 169 N CA 0.090 53.086 53.050 -0.091 0.000 0.887 169 N CB -0.108 38.345 38.487 -0.056 0.000 0.974 169 N HN 0.058 nan 8.380 nan 0.000 0.437 170 L N 3.373 124.513 121.223 -0.140 0.000 2.628 170 L HA 0.055 4.395 4.340 -0.000 0.000 0.274 170 L C -1.309 175.443 176.870 -0.198 0.000 1.209 170 L CA -0.609 54.134 54.840 -0.161 0.000 0.930 170 L CB 0.498 42.389 42.059 -0.279 0.000 1.183 170 L HN 0.062 nan 8.230 nan 0.000 0.492 171 P HA -0.182 nan 4.420 nan 0.000 0.214 171 P C 1.118 178.437 177.300 0.032 0.000 1.162 171 P CA 1.516 64.629 63.100 0.022 0.000 0.879 171 P CB -0.420 31.360 31.700 0.133 0.000 0.786 172 W N 0.491 121.823 121.300 0.053 0.000 3.109 172 W HA 0.289 4.949 4.660 -0.000 0.000 0.242 172 W C -0.825 175.738 176.519 0.072 0.000 1.318 172 W CA -0.108 57.271 57.345 0.058 0.000 1.491 172 W CB -1.082 28.416 29.460 0.063 0.000 1.120 172 W HN -0.303 nan 8.180 nan 0.000 0.715 173 V N 2.008 121.719 119.914 -0.339 0.000 2.876 173 V HA 0.403 4.523 4.120 -0.000 0.000 0.312 173 V C -0.169 175.808 176.094 -0.195 0.000 1.085 173 V CA -1.159 60.940 62.300 -0.335 0.000 0.945 173 V CB 1.852 33.314 31.823 -0.603 0.000 1.017 173 V HN -0.106 nan 8.190 nan 0.000 0.428 174 V N -0.028 119.812 119.914 -0.123 0.000 2.325 174 V HA 0.551 4.671 4.120 -0.000 0.000 0.280 174 V C 0.104 176.134 176.094 -0.106 0.000 1.016 174 V CA -0.294 61.947 62.300 -0.097 0.000 0.818 174 V CB 0.786 32.584 31.823 -0.043 0.000 1.019 174 V HN 0.873 nan 8.190 nan 0.000 0.434 175 T N 4.544 119.008 114.554 -0.150 0.000 2.795 175 T HA 0.548 4.898 4.350 -0.000 0.000 0.314 175 T C -0.645 173.998 174.700 -0.096 0.000 1.069 175 T CA 0.520 62.529 62.100 -0.152 0.000 1.071 175 T CB 0.747 69.496 68.868 -0.198 0.000 0.988 175 T HN 1.156 nan 8.240 nan 0.000 0.543 176 L N 1.745 122.917 121.223 -0.085 0.000 2.765 176 L HA 0.627 4.967 4.340 -0.000 0.000 0.254 176 L C -0.576 176.265 176.870 -0.048 0.000 0.939 176 L CA -0.220 54.588 54.840 -0.054 0.000 0.949 176 L CB 0.673 42.715 42.059 -0.029 0.000 1.521 176 L HN 0.843 nan 8.230 nan 0.000 0.434 177 A N 4.738 127.535 122.820 -0.038 0.000 2.327 177 A HA 0.675 4.995 4.320 -0.000 0.000 0.255 177 A C -1.983 175.599 177.584 -0.005 0.000 1.099 177 A CA -0.480 51.539 52.037 -0.029 0.000 0.801 177 A CB -0.419 18.565 19.000 -0.027 0.000 1.062 177 A HN 0.745 nan 8.150 nan 0.000 0.496 178 P HA -0.129 nan 4.420 nan 0.000 0.215 178 P C 0.606 177.931 177.300 0.041 0.000 1.157 178 P CA 1.631 64.752 63.100 0.034 0.000 0.868 178 P CB 0.080 31.803 31.700 0.039 0.000 0.788 179 E N -0.857 119.360 120.200 0.029 0.000 2.427 179 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 179 E C 2.086 178.706 176.600 0.033 0.000 1.028 179 E CA 0.891 57.311 56.400 0.033 0.000 0.864 179 E CB -1.407 28.305 29.700 0.020 0.000 0.813 179 E HN 0.214 nan 8.360 nan 0.000 0.514 180 G N 0.811 109.623 108.800 0.021 0.000 2.586 180 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 180 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 180 G C 0.459 175.379 174.900 0.033 0.000 1.128 180 G CA -0.202 44.909 45.100 0.018 0.000 0.774 180 G HN 0.197 nan 8.290 nan 0.000 0.543 181 L N 1.890 123.138 121.223 0.041 0.000 2.700 181 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 181 L C -0.139 176.773 176.870 0.071 0.000 1.176 181 L CA -0.082 54.785 54.840 0.044 0.000 0.961 181 L CB -0.207 41.883 42.059 0.052 0.000 1.249 181 L HN 0.447 nan 8.230 nan 0.000 0.487 182 N N 0.909 119.653 118.700 0.075 0.000 2.264 182 N HA 0.290 5.030 4.740 -0.000 0.000 0.288 182 N C 0.407 175.987 175.510 0.117 0.000 1.094 182 N CA -0.869 52.248 53.050 0.111 0.000 0.817 182 N CB 1.563 40.119 38.487 0.116 0.000 1.604 182 N HN 0.125 nan 8.380 nan 0.000 0.473 183 V N -0.681 119.312 119.914 0.131 0.000 2.453 183 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 183 V C 1.778 177.945 176.094 0.121 0.000 1.068 183 V CA 1.385 63.752 62.300 0.111 0.000 1.070 183 V CB -1.282 30.608 31.823 0.113 0.000 0.664 183 V HN 0.745 nan 8.190 nan 0.000 0.461 184 Y N 2.686 123.008 120.300 0.037 0.000 2.036 184 Y HA -0.235 4.315 4.550 -0.000 0.000 0.273 184 Y C 2.295 178.206 175.900 0.018 0.000 1.135 184 Y CA 2.559 60.672 58.100 0.022 0.000 1.106 184 Y CB -0.724 37.736 38.460 -0.000 0.000 0.976 184 Y HN 0.335 nan 8.280 nan 0.000 0.483 185 D N 0.055 120.524 120.400 0.114 0.000 2.182 185 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 185 D C 2.234 178.508 176.300 -0.042 0.000 0.986 185 D CA 1.421 55.425 54.000 0.007 0.000 0.847 185 D CB -0.245 40.600 40.800 0.074 0.000 0.942 185 D HN 0.320 nan 8.370 nan 0.000 0.467 186 I N 0.455 121.018 120.570 -0.012 0.000 2.090 186 I HA -0.202 3.968 4.170 -0.000 0.000 0.236 186 I C 2.430 178.524 176.117 -0.038 0.000 1.064 186 I CA 0.880 62.169 61.300 -0.017 0.000 1.324 186 I CB -1.199 36.800 38.000 -0.002 0.000 1.044 186 I HN -0.027 nan 8.210 nan 0.000 0.399 187 V N 0.840 120.723 119.914 -0.052 0.000 2.490 187 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 187 V C 2.711 178.736 176.094 -0.114 0.000 1.061 187 V CA 1.589 63.853 62.300 -0.060 0.000 1.064 187 V CB -0.951 30.846 31.823 -0.044 0.000 0.670 187 V HN 0.382 nan 8.190 nan 0.000 0.461 188 R N 0.692 121.064 120.500 -0.215 0.000 2.091 188 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 188 R C 1.306 177.543 176.300 -0.105 0.000 1.136 188 R CA 1.680 57.629 56.100 -0.252 0.000 0.959 188 R CB -0.207 29.877 30.300 -0.361 0.000 0.856 188 R HN 0.713 nan 8.270 nan 0.000 0.437 189 T N -2.705 111.815 114.554 -0.057 0.000 2.934 189 T HA 0.199 4.549 4.350 -0.000 0.000 0.283 189 T C 0.661 175.371 174.700 0.018 0.000 1.005 189 T CA -0.851 61.249 62.100 -0.000 0.000 1.041 189 T CB 1.867 70.749 68.868 0.023 0.000 1.042 189 T HN 0.164 nan 8.240 nan 0.000 0.505 190 E N 0.320 120.547 120.200 0.046 0.000 2.086 190 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 190 E C 0.843 177.476 176.600 0.055 0.000 0.975 190 E CA 0.516 56.943 56.400 0.046 0.000 0.813 190 E CB 0.246 29.978 29.700 0.053 0.000 0.768 190 E HN 0.443 nan 8.360 nan 0.000 0.457 191 R N 0.769 121.318 120.500 0.083 0.000 2.664 191 R HA 0.496 4.836 4.340 -0.000 0.000 0.286 191 R C -1.069 175.284 176.300 0.087 0.000 0.967 191 R CA -0.507 55.647 56.100 0.090 0.000 0.933 191 R CB 1.585 31.962 30.300 0.129 0.000 1.146 191 R HN 0.020 nan 8.270 nan 0.000 0.468 192 L N 3.448 124.715 121.223 0.074 0.000 2.349 192 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 192 L C -1.520 175.403 176.870 0.089 0.000 0.996 192 L CA -0.809 54.071 54.840 0.066 0.000 0.825 192 L CB 1.770 43.848 42.059 0.031 0.000 1.243 192 L HN 0.350 nan 8.230 nan 0.000 0.412 193 V N 6.440 126.426 119.914 0.121 0.000 2.525 193 V HA 0.512 4.632 4.120 -0.000 0.000 0.299 193 V C -0.279 175.916 176.094 0.169 0.000 1.034 193 V CA -0.396 62.000 62.300 0.161 0.000 0.863 193 V CB 1.818 33.789 31.823 0.246 0.000 0.999 193 V HN 0.858 nan 8.190 nan 0.000 0.423 194 M N 2.056 121.752 119.600 0.161 0.000 2.386 194 M HA 0.702 5.182 4.480 -0.000 0.000 0.293 194 M C -0.862 175.564 176.300 0.209 0.000 1.120 194 M CA -0.735 54.672 55.300 0.178 0.000 0.909 194 M CB 1.916 34.607 32.600 0.151 0.000 1.661 194 M HN 0.532 nan 8.290 nan 0.000 0.452 195 D N 2.210 122.757 120.400 0.245 0.000 2.449 195 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 195 D C 0.555 176.996 176.300 0.235 0.000 1.149 195 D CA 0.113 54.270 54.000 0.261 0.000 0.878 195 D CB 0.899 41.855 40.800 0.260 0.000 1.198 195 D HN 0.787 nan 8.370 nan 0.000 0.446 196 L N 1.970 123.312 121.223 0.198 0.000 2.079 196 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 196 L C 2.083 179.114 176.870 0.268 0.000 1.081 196 L CA 1.309 56.278 54.840 0.215 0.000 0.752 196 L CB -0.524 41.611 42.059 0.128 0.000 0.896 196 L HN 0.621 nan 8.230 nan 0.000 0.433 197 D N 0.470 120.989 120.400 0.199 0.000 2.178 197 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 197 D C 2.043 178.444 176.300 0.169 0.000 0.974 197 D CA 1.321 55.418 54.000 0.163 0.000 0.841 197 D CB 0.397 41.266 40.800 0.115 0.000 0.953 197 D HN 0.317 nan 8.370 nan 0.000 0.478 198 A N -0.538 122.396 122.820 0.190 0.000 2.016 198 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 198 A C 1.981 179.720 177.584 0.259 0.000 1.162 198 A CA 0.461 52.605 52.037 0.177 0.000 0.662 198 A CB -1.070 18.016 19.000 0.144 0.000 0.812 198 A HN 0.426 nan 8.150 nan 0.000 0.450 199 W N 0.992 122.376 121.300 0.140 0.000 2.467 199 W HA -0.058 4.602 4.660 -0.000 0.000 0.275 199 W C 1.983 178.632 176.519 0.216 0.000 1.239 199 W CA 1.415 58.888 57.345 0.214 0.000 1.266 199 W CB 0.158 29.718 29.460 0.167 0.000 1.112 199 W HN 0.533 nan 8.180 nan 0.000 0.576 200 E N -0.397 119.971 120.200 0.281 0.000 2.072 200 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 200 E C 2.086 178.681 176.600 -0.007 0.000 0.985 200 E CA 1.601 58.071 56.400 0.116 0.000 0.801 200 E CB -0.446 29.339 29.700 0.142 0.000 0.750 200 E HN 0.125 nan 8.360 nan 0.000 0.452 201 V N 0.507 120.446 119.914 0.042 0.000 2.548 201 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 201 V C 1.927 178.014 176.094 -0.012 0.000 1.055 201 V CA 1.645 63.952 62.300 0.011 0.000 1.065 201 V CB -0.582 31.267 31.823 0.042 0.000 0.681 201 V HN 0.466 nan 8.190 nan 0.000 0.462 202 F N 0.861 120.721 119.950 -0.150 0.000 2.171 202 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 202 F C 2.314 177.920 175.800 -0.323 0.000 1.090 202 F CA 1.891 59.757 58.000 -0.223 0.000 1.293 202 F CB -0.400 38.436 39.000 -0.273 0.000 1.013 202 F HN 0.178 nan 8.300 nan 0.000 0.486 203 Q N 0.575 119.981 119.800 -0.656 0.000 2.167 203 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 203 Q C 2.098 177.834 176.000 -0.440 0.000 0.970 203 Q CA 1.230 56.596 55.803 -0.728 0.000 0.855 203 Q CB -0.982 27.413 28.738 -0.571 0.000 0.911 203 Q HN 0.513 nan 8.270 nan 0.000 0.438 204 N N 1.384 119.918 118.700 -0.277 0.000 2.084 204 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 204 N C 1.642 177.040 175.510 -0.187 0.000 1.030 204 N CA 1.178 54.122 53.050 -0.177 0.000 0.849 204 N CB 0.069 38.496 38.487 -0.100 0.000 1.012 204 N HN 0.192 nan 8.380 nan 0.000 0.423 205 R N -0.032 120.347 120.500 -0.202 0.000 2.075 205 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 205 R C 0.529 176.683 176.300 -0.242 0.000 1.126 205 R CA 1.238 57.234 56.100 -0.174 0.000 0.963 205 R CB -0.130 30.099 30.300 -0.118 0.000 0.858 205 R HN 0.413 nan 8.270 nan 0.000 0.435 206 I N -4.011 116.305 120.570 -0.422 0.000 2.710 206 I HA 0.702 4.872 4.170 -0.000 0.000 0.290 206 I C -0.627 175.097 176.117 -0.655 0.000 1.318 206 I CA -1.053 59.976 61.300 -0.451 0.000 1.045 206 I CB 2.580 40.342 38.000 -0.396 0.000 1.307 206 I HN 0.099 nan 8.210 nan 0.000 0.424 207 G N 0.000 108.542 108.800 -0.429 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.856 45.100 -0.406 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925