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 3kts_1_E DATA FIRST_RESID 1 DATA SEQUENCE LELPFSNQSI IPAAHNQKDM EKILELDLTY MVMLETHVAQ LKALVKYAQA DATA SEQUENCE GGKKVLLHAD LVNGLKNDDY AIDFLCTEIC PDGIISTRGN AIMKAKQHKM DATA SEQUENCE LAIQRLFMID SSAYNKGVAL IQKVQPDCIE LLPGIIPEQV QKMTQKLHIP DATA SEQUENCE VIAGGLIETS EQVNQVIASG AIAVTTSNKH LWEGH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 1 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 2 E N 0.717 120.890 120.200 -0.044 0.000 2.950 2 E HA 0.582 4.936 4.350 0.006 0.000 0.234 2 E C -1.044 175.483 176.600 -0.122 0.000 0.936 2 E CA -0.924 55.441 56.400 -0.059 0.000 1.114 2 E CB 1.207 30.884 29.700 -0.039 0.000 1.555 2 E HN 0.353 nan 8.360 nan 0.000 0.488 3 L N 1.716 122.836 121.223 -0.171 0.000 2.371 3 L HA 0.200 4.544 4.340 0.006 0.000 0.272 3 L C -1.778 174.816 176.870 -0.461 0.000 1.124 3 L CA -1.489 53.123 54.840 -0.381 0.000 0.816 3 L CB 0.391 42.198 42.059 -0.421 0.000 1.129 3 L HN 0.331 nan 8.230 nan 0.000 0.448 4 P HA 0.017 nan 4.420 nan 0.000 0.249 4 P C 0.986 178.109 177.300 -0.294 0.000 1.241 4 P CA 0.576 63.469 63.100 -0.345 0.000 0.781 4 P CB 0.039 31.638 31.700 -0.167 0.000 1.088 5 F N -0.118 119.670 119.950 -0.269 0.000 2.171 5 F HA -0.091 4.439 4.527 0.006 0.000 0.300 5 F C 1.155 176.923 175.800 -0.053 0.000 1.090 5 F CA 0.435 58.300 58.000 -0.226 0.000 1.293 5 F CB -1.195 37.635 39.000 -0.283 0.000 1.013 5 F HN -0.275 nan 8.300 nan 0.000 0.486 6 S N 1.424 117.182 115.700 0.095 0.000 3.386 6 S HA -0.272 4.201 4.470 0.006 0.000 0.403 6 S C 0.060 174.702 174.600 0.071 0.000 0.893 6 S CA 0.399 58.636 58.200 0.061 0.000 1.336 6 S CB -1.840 61.384 63.200 0.041 0.000 0.925 6 S HN 0.656 nan 8.310 nan 0.000 0.589 7 N N 0.310 119.050 118.700 0.066 0.000 2.689 7 N HA -0.259 4.485 4.740 0.006 0.000 0.263 7 N C 0.010 175.539 175.510 0.032 0.000 0.987 7 N CA 0.743 53.815 53.050 0.036 0.000 0.782 7 N CB -0.225 38.275 38.487 0.021 0.000 0.903 7 N HN 0.815 nan 8.380 nan 0.000 0.547 8 Q N 0.400 120.228 119.800 0.048 0.000 2.307 8 Q HA 0.181 4.525 4.340 0.006 0.000 0.259 8 Q C 0.821 176.791 176.000 -0.050 0.000 0.998 8 Q CA -0.293 55.523 55.803 0.022 0.000 0.923 8 Q CB 0.791 29.569 28.738 0.067 0.000 1.196 8 Q HN 0.293 nan 8.270 nan 0.000 0.416 9 S N 3.694 119.352 115.700 -0.070 0.000 2.355 9 S HA -0.030 4.444 4.470 0.006 0.000 0.222 9 S C 0.468 174.983 174.600 -0.141 0.000 1.031 9 S CA 0.798 58.905 58.200 -0.154 0.000 0.993 9 S CB 0.167 63.199 63.200 -0.280 0.000 0.859 9 S HN 0.587 nan 8.310 nan 0.000 0.453 10 I N 1.028 121.550 120.570 -0.080 0.000 2.418 10 I HA 0.362 4.536 4.170 0.006 0.000 0.287 10 I C -0.945 175.136 176.117 -0.060 0.000 1.008 10 I CA -0.215 61.065 61.300 -0.034 0.000 1.104 10 I CB 1.785 39.828 38.000 0.070 0.000 1.264 10 I HN 0.060 nan 8.210 nan 0.000 0.438 11 I N 8.739 129.256 120.570 -0.089 0.000 2.306 11 I HA 0.322 4.495 4.170 0.006 0.000 0.288 11 I C -2.172 173.896 176.117 -0.082 0.000 1.036 11 I CA -1.842 59.390 61.300 -0.113 0.000 1.221 11 I CB 0.892 38.778 38.000 -0.191 0.000 1.385 11 I HN 0.252 nan 8.210 nan 0.000 0.472 12 P HA 0.189 nan 4.420 nan 0.000 0.276 12 P C -0.840 176.361 177.300 -0.165 0.000 1.230 12 P CA -0.289 62.581 63.100 -0.383 0.000 0.776 12 P CB 1.387 32.380 31.700 -1.178 0.000 0.888 13 A N 2.864 125.743 122.820 0.099 0.000 2.287 13 A HA 0.656 4.980 4.320 0.006 0.000 0.317 13 A C -0.086 177.571 177.584 0.123 0.000 1.220 13 A CA -0.762 51.325 52.037 0.083 0.000 0.835 13 A CB 0.694 19.744 19.000 0.083 0.000 1.180 13 A HN 0.552 nan 8.150 nan 0.000 0.500 14 A N 2.038 124.866 122.820 0.014 0.000 2.260 14 A HA 0.548 4.872 4.320 0.006 0.000 0.308 14 A C 0.530 178.100 177.584 -0.024 0.000 1.254 14 A CA -0.498 51.577 52.037 0.064 0.000 0.874 14 A CB 0.002 19.020 19.000 0.031 0.000 1.153 14 A HN 0.949 nan 8.150 nan 0.000 0.527 15 H N 1.873 121.004 119.070 0.101 0.000 2.465 15 H HA 0.035 4.594 4.556 0.006 0.000 0.289 15 H C 0.169 175.510 175.328 0.021 0.000 1.022 15 H CA 0.959 57.036 56.048 0.049 0.000 1.340 15 H CB 0.521 30.311 29.762 0.047 0.000 1.437 15 H HN 0.696 nan 8.280 nan 0.000 0.539 16 N N 0.101 118.891 118.700 0.150 0.000 2.966 16 N HA 0.086 4.830 4.740 0.006 0.000 0.314 16 N C 0.970 176.503 175.510 0.040 0.000 1.397 16 N CA -0.582 52.508 53.050 0.067 0.000 0.776 16 N CB 1.360 39.890 38.487 0.071 0.000 1.576 16 N HN 0.014 nan 8.380 nan 0.000 0.592 17 Q N 0.762 120.566 119.800 0.007 0.000 2.096 17 Q HA -0.090 4.254 4.340 0.006 0.000 0.204 17 Q C 1.262 177.282 176.000 0.033 0.000 0.982 17 Q CA 1.562 57.366 55.803 0.001 0.000 0.850 17 Q CB -0.092 28.632 28.738 -0.022 0.000 0.901 17 Q HN 0.470 nan 8.270 nan 0.000 0.422 18 K N 0.511 120.940 120.400 0.049 0.000 2.057 18 K HA -0.149 4.175 4.320 0.006 0.000 0.207 18 K C 1.620 178.285 176.600 0.109 0.000 1.049 18 K CA 1.448 57.776 56.287 0.069 0.000 0.931 18 K CB -0.009 32.530 32.500 0.066 0.000 0.714 18 K HN 0.136 nan 8.250 nan 0.000 0.440 19 D N 0.864 121.348 120.400 0.141 0.000 2.178 19 D HA -0.143 4.501 4.640 0.006 0.000 0.202 19 D C 1.819 178.197 176.300 0.130 0.000 0.974 19 D CA 1.220 55.351 54.000 0.218 0.000 0.841 19 D CB -0.105 40.872 40.800 0.295 0.000 0.953 19 D HN 0.291 nan 8.370 nan 0.000 0.478 20 M N -0.473 119.174 119.600 0.078 0.000 2.388 20 M HA 0.152 4.636 4.480 0.006 0.000 0.265 20 M C 1.467 177.801 176.300 0.058 0.000 1.088 20 M CA 1.311 56.633 55.300 0.036 0.000 1.134 20 M CB -0.111 32.513 32.600 0.040 0.000 1.384 20 M HN -0.206 nan 8.290 nan 0.000 0.447 21 E N 0.768 121.018 120.200 0.084 0.000 2.152 21 E HA -0.088 4.266 4.350 0.006 0.000 0.192 21 E C 1.851 178.499 176.600 0.081 0.000 0.983 21 E CA 0.613 57.073 56.400 0.100 0.000 0.818 21 E CB -0.033 29.721 29.700 0.089 0.000 0.758 21 E HN 0.484 nan 8.360 nan 0.000 0.467 22 K N 0.984 121.441 120.400 0.094 0.000 2.002 22 K HA -0.134 4.190 4.320 0.006 0.000 0.209 22 K C 2.250 178.885 176.600 0.058 0.000 1.048 22 K CA 1.186 57.544 56.287 0.119 0.000 0.930 22 K CB -0.261 32.380 32.500 0.235 0.000 0.714 22 K HN 0.321 nan 8.250 nan 0.000 0.438 23 I N -1.235 119.313 120.570 -0.038 0.000 3.564 23 I HA -0.053 4.121 4.170 0.006 0.000 0.294 23 I C 1.853 177.909 176.117 -0.102 0.000 1.289 23 I CA 0.368 61.569 61.300 -0.165 0.000 1.325 23 I CB -0.159 37.594 38.000 -0.412 0.000 1.039 23 I HN -0.105 nan 8.210 nan 0.000 0.474 24 L N 1.531 122.729 121.223 -0.042 0.000 2.141 24 L HA -0.061 4.282 4.340 0.006 0.000 0.209 24 L C 2.289 179.136 176.870 -0.039 0.000 1.094 24 L CA 1.841 56.657 54.840 -0.040 0.000 0.763 24 L CB -0.355 41.706 42.059 0.003 0.000 0.908 24 L HN 0.233 nan 8.230 nan 0.000 0.437 25 E N -1.207 118.985 120.200 -0.014 0.000 2.442 25 E HA 0.017 4.371 4.350 0.006 0.000 0.195 25 E C 0.180 176.775 176.600 -0.009 0.000 1.030 25 E CA -0.319 56.078 56.400 -0.006 0.000 0.869 25 E CB 0.260 29.969 29.700 0.016 0.000 0.857 25 E HN 0.191 nan 8.360 nan 0.000 0.505 26 L N 1.771 122.981 121.223 -0.021 0.000 2.472 26 L HA -0.050 4.294 4.340 0.006 0.000 0.260 26 L C 1.366 178.218 176.870 -0.029 0.000 1.209 26 L CA 0.634 55.461 54.840 -0.021 0.000 0.817 26 L CB 0.570 42.598 42.059 -0.053 0.000 1.106 26 L HN 0.070 nan 8.230 nan 0.000 0.479 27 D N 0.930 121.322 120.400 -0.013 0.000 2.234 27 D HA -0.085 4.558 4.640 0.006 0.000 0.205 27 D C 0.520 176.811 176.300 -0.015 0.000 0.962 27 D CA 0.438 54.433 54.000 -0.008 0.000 0.855 27 D CB -0.048 40.758 40.800 0.010 0.000 0.951 27 D HN 0.231 nan 8.370 nan 0.000 0.500 28 L N 1.208 122.415 121.223 -0.027 0.000 2.456 28 L HA 0.032 4.376 4.340 0.006 0.000 0.272 28 L C 2.025 178.876 176.870 -0.032 0.000 1.189 28 L CA -0.011 54.814 54.840 -0.025 0.000 0.846 28 L CB 1.035 43.059 42.059 -0.059 0.000 1.111 28 L HN -0.072 nan 8.230 nan 0.000 0.475 29 T N 1.154 115.716 114.554 0.014 0.000 3.010 29 T HA 0.058 4.412 4.350 0.006 0.000 0.252 29 T C 0.424 175.086 174.700 -0.063 0.000 1.047 29 T CA 0.367 62.456 62.100 -0.019 0.000 1.140 29 T CB 0.042 68.915 68.868 0.009 0.000 0.885 29 T HN 0.297 nan 8.240 nan 0.000 0.464 30 Y N 2.046 122.353 120.300 0.011 0.000 2.334 30 Y HA 0.579 5.132 4.550 0.005 0.000 0.328 30 Y C 0.261 176.132 175.900 -0.048 0.000 1.130 30 Y CA -0.973 57.147 58.100 0.033 0.000 1.163 30 Y CB 1.328 39.891 38.460 0.172 0.000 1.207 30 Y HN 0.335 nan 8.280 nan 0.000 0.471 31 M N 1.212 120.866 119.600 0.090 0.000 2.550 31 M HA 0.800 5.284 4.480 0.006 0.000 0.292 31 M C -2.170 174.150 176.300 0.034 0.000 1.221 31 M CA -0.998 54.297 55.300 -0.007 0.000 0.873 31 M CB 1.921 34.471 32.600 -0.084 0.000 1.727 31 M HN 0.194 nan 8.290 nan 0.000 0.459 32 V N 2.825 122.743 119.914 0.006 0.000 2.370 32 V HA 0.473 4.597 4.120 0.006 0.000 0.283 32 V C -0.506 175.617 176.094 0.048 0.000 1.023 32 V CA -0.425 61.906 62.300 0.052 0.000 0.857 32 V CB 1.620 33.488 31.823 0.074 0.000 0.985 32 V HN 0.972 nan 8.190 nan 0.000 0.443 33 M N 4.886 124.532 119.600 0.077 0.000 2.113 33 M HA 0.423 4.907 4.480 0.006 0.000 0.352 33 M C 0.104 176.464 176.300 0.100 0.000 1.170 33 M CA -0.121 55.214 55.300 0.058 0.000 1.053 33 M CB 1.075 33.704 32.600 0.047 0.000 1.601 33 M HN 0.609 nan 8.290 nan 0.000 0.459 34 L N 1.794 123.005 121.223 -0.021 0.000 2.228 34 L HA 0.264 4.608 4.340 0.006 0.000 0.196 34 L C 0.716 177.545 176.870 -0.069 0.000 1.162 34 L CA 0.438 55.190 54.840 -0.146 0.000 0.801 34 L CB -0.138 41.705 42.059 -0.360 0.000 0.983 34 L HN 0.583 nan 8.230 nan 0.000 0.471 35 E N 0.364 120.534 120.200 -0.049 0.000 2.216 35 E HA 0.303 4.657 4.350 0.006 0.000 0.279 35 E C -1.249 175.338 176.600 -0.022 0.000 0.997 35 E CA -0.192 56.210 56.400 0.003 0.000 0.817 35 E CB 1.173 30.897 29.700 0.040 0.000 1.096 35 E HN 0.283 nan 8.360 nan 0.000 0.393 36 T N 0.727 115.283 114.554 0.004 0.000 2.868 36 T HA 0.375 4.728 4.350 0.006 0.000 0.306 36 T C -0.906 173.843 174.700 0.081 0.000 1.224 36 T CA -1.046 61.032 62.100 -0.035 0.000 1.012 36 T CB 1.191 70.081 68.868 0.035 0.000 1.221 36 T HN 0.336 nan 8.240 nan 0.000 0.499 37 H N 0.630 119.730 119.070 0.051 0.000 2.457 37 H HA 0.490 5.050 4.556 0.007 0.000 0.335 37 H C 1.131 176.495 175.328 0.060 0.000 1.115 37 H CA -1.263 54.813 56.048 0.047 0.000 1.219 37 H CB 1.837 31.620 29.762 0.034 0.000 1.471 37 H HN 0.465 nan 8.280 nan 0.000 0.491 38 V N 2.627 122.653 119.914 0.186 0.000 2.490 38 V HA -0.208 3.916 4.120 0.006 0.000 0.250 38 V C 1.984 178.164 176.094 0.144 0.000 1.061 38 V CA 2.224 64.616 62.300 0.154 0.000 1.064 38 V CB -0.639 31.243 31.823 0.099 0.000 0.670 38 V HN 0.913 nan 8.190 nan 0.000 0.461 39 A N -1.191 121.700 122.820 0.119 0.000 1.969 39 A HA -0.204 4.119 4.320 0.006 0.000 0.218 39 A C 2.019 179.661 177.584 0.097 0.000 1.169 39 A CA 1.731 53.825 52.037 0.094 0.000 0.635 39 A CB -0.298 18.741 19.000 0.065 0.000 0.810 39 A HN 0.672 nan 8.150 nan 0.000 0.445 40 Q N -1.290 118.578 119.800 0.113 0.000 2.384 40 Q HA 0.177 4.520 4.340 0.006 0.000 0.207 40 Q C 1.744 177.781 176.000 0.063 0.000 0.904 40 Q CA 0.130 55.978 55.803 0.076 0.000 0.933 40 Q CB 0.011 28.787 28.738 0.064 0.000 1.077 40 Q HN 0.557 nan 8.270 nan 0.000 0.522 41 L N 1.667 122.945 121.223 0.091 0.000 1.971 41 L HA -0.276 4.067 4.340 0.006 0.000 0.215 41 L C 2.167 179.064 176.870 0.046 0.000 1.072 41 L CA 2.059 56.946 54.840 0.079 0.000 0.758 41 L CB -0.368 41.767 42.059 0.127 0.000 0.889 41 L HN 0.037 nan 8.230 nan 0.000 0.433 42 K N -0.925 119.500 120.400 0.042 0.000 2.032 42 K HA -0.214 4.110 4.320 0.006 0.000 0.209 42 K C 1.992 178.605 176.600 0.020 0.000 1.048 42 K CA 1.558 57.848 56.287 0.005 0.000 0.927 42 K CB -0.361 32.139 32.500 0.000 0.000 0.712 42 K HN 0.504 nan 8.250 nan 0.000 0.441 43 A N 1.104 123.943 122.820 0.031 0.000 1.883 43 A HA -0.168 4.156 4.320 0.006 0.000 0.217 43 A C 2.135 179.747 177.584 0.046 0.000 1.186 43 A CA 1.592 53.648 52.037 0.031 0.000 0.624 43 A CB -0.693 18.313 19.000 0.009 0.000 0.822 43 A HN 0.337 nan 8.150 nan 0.000 0.444 44 L N -0.740 120.502 121.223 0.031 0.000 2.046 44 L HA -0.154 4.190 4.340 0.006 0.000 0.208 44 L C 2.548 179.465 176.870 0.078 0.000 1.077 44 L CA 1.040 55.907 54.840 0.045 0.000 0.747 44 L CB -0.471 41.597 42.059 0.016 0.000 0.896 44 L HN 0.257 nan 8.230 nan 0.000 0.432 45 V N -0.262 119.678 119.914 0.044 0.000 2.244 45 V HA -0.282 3.842 4.120 0.006 0.000 0.244 45 V C 2.394 178.504 176.094 0.026 0.000 1.042 45 V CA 1.770 64.084 62.300 0.024 0.000 1.006 45 V CB -0.455 31.365 31.823 -0.006 0.000 0.641 45 V HN 0.368 nan 8.190 nan 0.000 0.446 46 K N -1.282 119.137 120.400 0.032 0.000 2.283 46 K HA -0.178 4.146 4.320 0.006 0.000 0.202 46 K C 2.081 178.715 176.600 0.057 0.000 1.048 46 K CA 1.387 57.688 56.287 0.024 0.000 0.948 46 K CB -0.241 32.270 32.500 0.018 0.000 0.742 46 K HN 0.572 nan 8.250 nan 0.000 0.458 47 Y N 1.001 121.283 120.300 -0.029 0.000 2.133 47 Y HA -0.175 4.378 4.550 0.007 0.000 0.287 47 Y C 2.151 178.030 175.900 -0.035 0.000 1.134 47 Y CA 1.437 59.521 58.100 -0.027 0.000 1.133 47 Y CB -0.353 38.096 38.460 -0.019 0.000 0.987 47 Y HN 0.010 nan 8.280 nan 0.000 0.502 48 A N -0.023 122.810 122.820 0.021 0.000 1.972 48 A HA -0.227 4.097 4.320 0.006 0.000 0.219 48 A C 2.064 179.570 177.584 -0.131 0.000 1.169 48 A CA 1.906 53.897 52.037 -0.076 0.000 0.635 48 A CB -0.622 18.373 19.000 -0.008 0.000 0.810 48 A HN 0.690 nan 8.150 nan 0.000 0.446 49 Q N -0.981 118.758 119.800 -0.102 0.000 2.137 49 Q HA 0.043 4.387 4.340 0.006 0.000 0.198 49 Q C 2.388 178.313 176.000 -0.126 0.000 0.960 49 Q CA 0.994 56.730 55.803 -0.110 0.000 0.847 49 Q CB -0.278 28.412 28.738 -0.081 0.000 0.915 49 Q HN 0.678 nan 8.270 nan 0.000 0.448 50 A N 0.764 123.499 122.820 -0.142 0.000 1.969 50 A HA -0.056 4.268 4.320 0.006 0.000 0.218 50 A C 2.073 179.537 177.584 -0.200 0.000 1.169 50 A CA 1.397 53.340 52.037 -0.155 0.000 0.635 50 A CB -0.769 18.139 19.000 -0.153 0.000 0.810 50 A HN 0.433 nan 8.150 nan 0.000 0.445 51 G N -1.790 106.843 108.800 -0.278 0.000 3.061 51 G HA2 0.352 4.316 3.960 0.006 0.000 0.208 51 G HA3 0.352 4.316 3.960 0.006 0.000 0.208 51 G C 1.151 175.950 174.900 -0.169 0.000 1.175 51 G CA 0.519 45.466 45.100 -0.254 0.000 0.812 51 G HN 1.613 nan 8.290 nan 0.000 0.523 52 G N -0.430 108.281 108.800 -0.148 0.000 2.176 52 G HA2 -0.262 3.702 3.960 0.006 0.000 0.253 52 G HA3 -0.262 3.702 3.960 0.006 0.000 0.253 52 G C 0.645 175.460 174.900 -0.141 0.000 0.979 52 G CA 0.385 45.410 45.100 -0.125 0.000 0.641 52 G HN 0.488 nan 8.290 nan 0.000 0.530 53 K N 0.294 120.602 120.400 -0.154 0.000 2.098 53 K HA 0.620 4.944 4.320 0.006 0.000 0.244 53 K C 0.256 176.721 176.600 -0.225 0.000 1.014 53 K CA -0.253 55.929 56.287 -0.176 0.000 0.917 53 K CB 0.964 33.379 32.500 -0.142 0.000 1.072 53 K HN 0.285 nan 8.250 nan 0.000 0.477 54 K N 0.742 120.945 120.400 -0.329 0.000 2.345 54 K HA 0.376 4.700 4.320 0.006 0.000 0.255 54 K C -0.978 175.489 176.600 -0.221 0.000 0.934 54 K CA -0.743 55.300 56.287 -0.407 0.000 0.801 54 K CB 2.063 34.007 32.500 -0.927 0.000 1.137 54 K HN 0.148 nan 8.250 nan 0.000 0.424 55 V N 4.758 124.622 119.914 -0.083 0.000 2.370 55 V HA 0.317 4.441 4.120 0.006 0.000 0.283 55 V C -0.354 175.789 176.094 0.082 0.000 1.023 55 V CA -0.840 61.464 62.300 0.007 0.000 0.857 55 V CB 1.024 32.843 31.823 -0.007 0.000 0.985 55 V HN 0.582 nan 8.190 nan 0.000 0.443 56 L N 6.254 127.552 121.223 0.125 0.000 2.264 56 L HA 0.498 4.842 4.340 0.006 0.000 0.287 56 L C -0.465 176.435 176.870 0.049 0.000 1.039 56 L CA -0.407 54.498 54.840 0.108 0.000 0.829 56 L CB 1.110 43.251 42.059 0.136 0.000 1.211 56 L HN 0.480 nan 8.230 nan 0.000 0.427 57 L N 3.225 124.465 121.223 0.028 0.000 2.275 57 L HA 0.356 4.699 4.340 0.006 0.000 0.288 57 L C 0.179 177.059 176.870 0.016 0.000 1.046 57 L CA 0.017 54.883 54.840 0.044 0.000 0.805 57 L CB 0.603 42.688 42.059 0.042 0.000 1.193 57 L HN 0.379 nan 8.230 nan 0.000 0.426 58 H N 5.311 124.401 119.070 0.032 0.000 3.145 58 H HA 0.112 4.671 4.556 0.006 0.000 0.263 58 H C 0.894 176.252 175.328 0.050 0.000 1.057 58 H CA 0.605 56.677 56.048 0.039 0.000 1.477 58 H CB 1.123 30.908 29.762 0.038 0.000 1.529 58 H HN 0.928 nan 8.280 nan 0.000 0.508 59 A N 3.739 126.623 122.820 0.106 0.000 2.067 59 A HA -0.128 4.196 4.320 0.006 0.000 0.219 59 A C 1.631 179.290 177.584 0.125 0.000 1.158 59 A CA 0.948 53.048 52.037 0.104 0.000 0.661 59 A CB 0.128 19.169 19.000 0.069 0.000 0.801 59 A HN 0.569 nan 8.150 nan 0.000 0.452 60 D N -0.386 120.107 120.400 0.155 0.000 2.347 60 D HA 0.049 4.693 4.640 0.006 0.000 0.215 60 D C 0.950 177.330 176.300 0.134 0.000 0.976 60 D CA 0.707 54.794 54.000 0.146 0.000 0.884 60 D CB 0.053 40.956 40.800 0.171 0.000 0.915 60 D HN 0.473 nan 8.370 nan 0.000 0.526 61 L N 0.447 121.756 121.223 0.143 0.000 3.066 61 L HA 0.221 4.565 4.340 0.006 0.000 0.265 61 L C -0.275 176.660 176.870 0.109 0.000 1.232 61 L CA -0.173 54.729 54.840 0.103 0.000 1.031 61 L CB 1.125 43.214 42.059 0.049 0.000 1.379 61 L HN -0.293 nan 8.230 nan 0.000 0.563 62 V N 0.433 120.418 119.914 0.119 0.000 2.339 62 V HA 0.117 4.240 4.120 0.006 0.000 0.261 62 V C 0.267 176.433 176.094 0.119 0.000 1.058 62 V CA -0.493 61.883 62.300 0.128 0.000 0.897 62 V CB 0.222 32.128 31.823 0.138 0.000 1.052 62 V HN 0.429 nan 8.190 nan 0.000 0.480 63 N N 4.085 122.872 118.700 0.145 0.000 2.440 63 N HA 0.387 5.131 4.740 0.006 0.000 0.265 63 N C 1.238 176.788 175.510 0.067 0.000 1.239 63 N CA 0.612 53.726 53.050 0.106 0.000 0.909 63 N CB 0.657 39.216 38.487 0.121 0.000 1.066 63 N HN 0.982 nan 8.380 nan 0.000 0.474 64 G N 1.196 110.014 108.800 0.031 0.000 2.259 64 G HA2 -0.242 3.721 3.960 0.006 0.000 0.217 64 G HA3 -0.242 3.721 3.960 0.006 0.000 0.217 64 G C -0.351 174.545 174.900 -0.008 0.000 1.001 64 G CA -0.429 44.673 45.100 0.003 0.000 0.627 64 G HN 0.478 nan 8.290 nan 0.000 0.501 65 L N 1.655 122.890 121.223 0.021 0.000 2.346 65 L HA 0.789 5.133 4.340 0.006 0.000 0.276 65 L C 0.575 177.469 176.870 0.040 0.000 1.006 65 L CA -0.814 54.032 54.840 0.010 0.000 0.817 65 L CB 1.177 43.264 42.059 0.046 0.000 1.272 65 L HN 0.209 nan 8.230 nan 0.000 0.421 66 K N 1.824 122.243 120.400 0.031 0.000 2.462 66 K HA 0.240 4.564 4.320 0.006 0.000 0.257 66 K C 0.037 176.684 176.600 0.080 0.000 1.062 66 K CA 0.058 56.377 56.287 0.054 0.000 0.923 66 K CB 0.215 32.747 32.500 0.053 0.000 1.210 66 K HN 0.742 nan 8.250 nan 0.000 0.502 67 N N 0.034 118.783 118.700 0.081 0.000 2.377 67 N HA 0.067 4.811 4.740 0.006 0.000 0.259 67 N C -1.038 174.521 175.510 0.082 0.000 1.332 67 N CA -0.284 52.817 53.050 0.085 0.000 0.877 67 N CB -0.003 38.529 38.487 0.076 0.000 1.299 67 N HN 0.287 nan 8.380 nan 0.000 0.501 68 D N 1.070 121.532 120.400 0.103 0.000 2.429 68 D HA -0.050 4.594 4.640 0.006 0.000 0.233 68 D C 0.927 177.281 176.300 0.090 0.000 1.202 68 D CA 0.312 54.387 54.000 0.125 0.000 0.879 68 D CB 0.905 41.854 40.800 0.249 0.000 1.212 68 D HN 0.086 nan 8.370 nan 0.000 0.465 69 D N 0.374 120.773 120.400 -0.002 0.000 2.149 69 D HA -0.188 4.456 4.640 0.006 0.000 0.198 69 D C 1.981 178.261 176.300 -0.035 0.000 0.990 69 D CA 1.269 55.226 54.000 -0.072 0.000 0.839 69 D CB -0.190 40.490 40.800 -0.200 0.000 0.948 69 D HN 0.527 nan 8.370 nan 0.000 0.460 70 Y N 1.392 121.733 120.300 0.067 0.000 2.165 70 Y HA -0.178 4.376 4.550 0.006 0.000 0.286 70 Y C 2.630 178.587 175.900 0.094 0.000 1.155 70 Y CA 1.084 59.227 58.100 0.070 0.000 1.164 70 Y CB -0.548 37.932 38.460 0.034 0.000 0.978 70 Y HN -0.065 nan 8.280 nan 0.000 0.513 71 A N 0.208 123.181 122.820 0.254 0.000 1.930 71 A HA -0.129 4.195 4.320 0.006 0.000 0.217 71 A C 2.063 179.788 177.584 0.235 0.000 1.175 71 A CA 1.606 53.770 52.037 0.210 0.000 0.627 71 A CB -0.676 18.413 19.000 0.148 0.000 0.815 71 A HN 0.384 nan 8.150 nan 0.000 0.443 72 I N 0.478 121.141 120.570 0.156 0.000 2.353 72 I HA -0.147 4.027 4.170 0.006 0.000 0.248 72 I C 1.617 177.765 176.117 0.051 0.000 1.119 72 I CA 1.182 62.544 61.300 0.104 0.000 1.417 72 I CB -1.622 36.429 38.000 0.085 0.000 1.078 72 I HN 0.237 nan 8.210 nan 0.000 0.421 73 D N 0.820 121.274 120.400 0.090 0.000 2.123 73 D HA -0.245 4.399 4.640 0.006 0.000 0.196 73 D C 2.104 178.388 176.300 -0.026 0.000 0.992 73 D CA 1.189 55.191 54.000 0.003 0.000 0.833 73 D CB -0.480 40.416 40.800 0.160 0.000 0.954 73 D HN 0.346 nan 8.370 nan 0.000 0.455 74 F N 1.122 121.054 119.950 -0.030 0.000 2.102 74 F HA -0.139 4.392 4.527 0.007 0.000 0.298 74 F C 2.130 177.901 175.800 -0.048 0.000 1.105 74 F CA 1.103 59.091 58.000 -0.020 0.000 1.239 74 F CB -0.076 38.938 39.000 0.022 0.000 0.991 74 F HN -0.114 nan 8.300 nan 0.000 0.474 75 L N -0.699 120.458 121.223 -0.111 0.000 2.201 75 L HA -0.234 4.109 4.340 0.006 0.000 0.212 75 L C 2.228 178.959 176.870 -0.231 0.000 1.105 75 L CA 0.851 55.565 54.840 -0.211 0.000 0.775 75 L CB -0.771 41.267 42.059 -0.035 0.000 0.913 75 L HN 0.349 nan 8.230 nan 0.000 0.440 76 C N -1.403 117.741 119.300 -0.261 0.000 2.590 76 C HA 0.014 4.478 4.460 0.006 0.000 0.272 76 C C 2.578 177.392 174.990 -0.293 0.000 1.338 76 C CA 0.897 59.732 59.018 -0.304 0.000 1.746 76 C CB -0.407 27.021 27.740 -0.520 0.000 2.020 76 C HN 0.630 nan 8.230 nan 0.000 0.531 77 T N -3.381 110.999 114.554 -0.290 0.000 3.010 77 T HA 0.199 4.553 4.350 0.006 0.000 0.257 77 T C 1.121 175.727 174.700 -0.156 0.000 1.020 77 T CA 0.471 62.464 62.100 -0.177 0.000 0.938 77 T CB -0.017 68.784 68.868 -0.112 0.000 1.049 77 T HN 0.481 nan 8.240 nan 0.000 0.522 78 E N -0.463 119.579 120.200 -0.263 0.000 2.489 78 E HA 0.299 4.653 4.350 0.006 0.000 0.208 78 E C 1.000 177.391 176.600 -0.348 0.000 0.814 78 E CA 0.098 56.325 56.400 -0.290 0.000 1.348 78 E CB 0.524 30.043 29.700 -0.302 0.000 1.334 78 E HN 0.287 nan 8.360 nan 0.000 0.672 79 I N 0.538 120.842 120.570 -0.444 0.000 3.039 79 I HA -0.015 4.159 4.170 0.006 0.000 0.270 79 I C 0.295 176.302 176.117 -0.183 0.000 1.150 79 I CA 0.386 61.494 61.300 -0.320 0.000 1.448 79 I CB 0.251 38.028 38.000 -0.373 0.000 1.197 79 I HN 0.093 nan 8.210 nan 0.000 0.450 80 C N 2.197 121.392 119.300 -0.176 0.000 3.442 80 C HA -0.096 4.368 4.460 0.006 0.000 0.288 80 C C -1.606 173.338 174.990 -0.077 0.000 1.238 80 C CA -1.065 57.885 59.018 -0.113 0.000 2.320 80 C CB -2.890 24.792 27.740 -0.097 0.000 1.459 80 C HN 0.304 nan 8.230 nan 0.000 0.544 81 P HA 0.270 nan 4.420 nan 0.000 0.323 81 P C 0.424 177.712 177.300 -0.019 0.000 1.319 81 P CA 0.621 63.702 63.100 -0.033 0.000 0.741 81 P CB 0.758 32.450 31.700 -0.012 0.000 1.545 82 D N -2.904 117.504 120.400 0.013 0.000 2.441 82 D HA 0.365 5.008 4.640 0.006 0.000 0.210 82 D C 0.513 176.873 176.300 0.099 0.000 1.102 82 D CA 0.175 54.203 54.000 0.047 0.000 0.840 82 D CB 0.382 41.201 40.800 0.032 0.000 0.990 82 D HN 0.509 nan 8.370 nan 0.000 0.505 83 G N 0.116 108.964 108.800 0.080 0.000 2.579 83 G HA2 0.470 4.434 3.960 0.006 0.000 0.292 83 G HA3 0.470 4.434 3.960 0.006 0.000 0.292 83 G C -1.960 172.958 174.900 0.030 0.000 1.484 83 G CA -0.592 44.550 45.100 0.070 0.000 0.813 83 G HN -0.086 nan 8.290 nan 0.000 0.515 84 I N 1.304 121.876 120.570 0.003 0.000 2.418 84 I HA 0.433 4.607 4.170 0.006 0.000 0.287 84 I C -0.320 175.754 176.117 -0.073 0.000 1.008 84 I CA -0.909 60.375 61.300 -0.027 0.000 1.104 84 I CB 1.445 39.438 38.000 -0.011 0.000 1.264 84 I HN 0.353 nan 8.210 nan 0.000 0.438 85 I N 4.955 125.426 120.570 -0.166 0.000 2.312 85 I HA 0.367 4.541 4.170 0.006 0.000 0.290 85 I C 0.397 176.388 176.117 -0.211 0.000 1.008 85 I CA -0.035 61.101 61.300 -0.274 0.000 1.226 85 I CB 1.503 39.146 38.000 -0.594 0.000 1.371 85 I HN 0.494 nan 8.210 nan 0.000 0.468 86 S N 2.990 118.625 115.700 -0.109 0.000 2.595 86 S HA 0.370 4.844 4.470 0.006 0.000 0.281 86 S C 0.387 174.955 174.600 -0.052 0.000 1.117 86 S CA -0.401 57.777 58.200 -0.038 0.000 0.873 86 S CB 2.124 65.318 63.200 -0.010 0.000 1.108 86 S HN 0.636 nan 8.310 nan 0.000 0.477 87 T N 1.186 115.721 114.554 -0.031 0.000 3.057 87 T HA 0.244 4.598 4.350 0.006 0.000 0.254 87 T C 0.664 175.326 174.700 -0.063 0.000 1.094 87 T CA 0.318 62.362 62.100 -0.094 0.000 1.088 87 T CB -0.169 68.637 68.868 -0.103 0.000 0.934 87 T HN 0.424 nan 8.240 nan 0.000 0.497 88 R N 0.491 120.977 120.500 -0.023 0.000 2.254 88 R HA 0.390 4.733 4.340 0.006 0.000 0.318 88 R C 1.400 177.689 176.300 -0.018 0.000 1.031 88 R CA -0.083 56.011 56.100 -0.011 0.000 0.905 88 R CB 0.991 31.300 30.300 0.014 0.000 1.050 88 R HN 0.296 nan 8.270 nan 0.000 0.456 89 G N 3.311 112.097 108.800 -0.023 0.000 2.443 89 G HA2 -0.230 3.734 3.960 0.006 0.000 0.219 89 G HA3 -0.230 3.734 3.960 0.006 0.000 0.219 89 G C 0.794 175.683 174.900 -0.018 0.000 1.131 89 G CA 0.386 45.470 45.100 -0.026 0.000 0.775 89 G HN 0.701 nan 8.290 nan 0.000 0.547 90 N N 0.529 119.223 118.700 -0.010 0.000 2.409 90 N HA 0.150 4.893 4.740 0.006 0.000 0.179 90 N C 2.363 177.872 175.510 -0.001 0.000 1.032 90 N CA 0.520 53.565 53.050 -0.009 0.000 0.898 90 N CB 0.015 38.498 38.487 -0.007 0.000 0.971 90 N HN 0.331 nan 8.380 nan 0.000 0.441 91 A N 1.287 124.111 122.820 0.006 0.000 1.897 91 A HA -0.037 4.287 4.320 0.006 0.000 0.215 91 A C 1.972 179.563 177.584 0.012 0.000 1.181 91 A CA 0.766 52.814 52.037 0.017 0.000 0.620 91 A CB -0.263 18.750 19.000 0.022 0.000 0.821 91 A HN 0.091 nan 8.150 nan 0.000 0.443 92 I N -0.274 120.293 120.570 -0.004 0.000 2.226 92 I HA -0.228 3.946 4.170 0.006 0.000 0.245 92 I C 2.478 178.591 176.117 -0.007 0.000 1.100 92 I CA 1.485 62.778 61.300 -0.011 0.000 1.374 92 I CB -1.162 36.822 38.000 -0.026 0.000 1.057 92 I HN 0.362 nan 8.210 nan 0.000 0.413 93 M N -0.187 119.406 119.600 -0.011 0.000 2.394 93 M HA -0.162 4.321 4.480 0.006 0.000 0.264 93 M C 2.033 178.324 176.300 -0.014 0.000 1.073 93 M CA 1.132 56.422 55.300 -0.017 0.000 1.111 93 M CB -0.191 32.395 32.600 -0.023 0.000 1.401 93 M HN 0.012 nan 8.290 nan 0.000 0.448 94 K N 0.552 120.956 120.400 0.006 0.000 2.262 94 K HA 0.139 4.462 4.320 0.006 0.000 0.200 94 K C 1.754 178.415 176.600 0.101 0.000 1.049 94 K CA 0.959 57.265 56.287 0.033 0.000 0.979 94 K CB -0.087 32.445 32.500 0.054 0.000 0.773 94 K HN 0.188 nan 8.250 nan 0.000 0.474 95 A N 0.870 123.736 122.820 0.077 0.000 1.898 95 A HA -0.143 4.180 4.320 0.006 0.000 0.216 95 A C 1.863 179.486 177.584 0.064 0.000 1.181 95 A CA 1.560 53.648 52.037 0.086 0.000 0.620 95 A CB -0.345 18.679 19.000 0.040 0.000 0.819 95 A HN 0.255 nan 8.150 nan 0.000 0.442 96 K N -0.464 119.948 120.400 0.020 0.000 2.097 96 K HA -0.162 4.162 4.320 0.006 0.000 0.206 96 K C 2.286 178.873 176.600 -0.021 0.000 1.049 96 K CA 1.526 57.811 56.287 -0.003 0.000 0.933 96 K CB -0.174 32.316 32.500 -0.017 0.000 0.717 96 K HN 0.585 nan 8.250 nan 0.000 0.442 97 Q N -0.278 119.490 119.800 -0.054 0.000 2.170 97 Q HA -0.147 4.197 4.340 0.006 0.000 0.203 97 Q C 1.188 177.068 176.000 -0.199 0.000 0.976 97 Q CA 1.038 56.756 55.803 -0.142 0.000 0.858 97 Q CB 0.037 28.649 28.738 -0.211 0.000 0.907 97 Q HN 0.485 nan 8.270 nan 0.000 0.433 98 H N 0.352 119.411 119.070 -0.018 0.000 2.538 98 H HA 0.093 4.653 4.556 0.006 0.000 0.286 98 H C 0.026 175.343 175.328 -0.018 0.000 1.035 98 H CA 0.280 56.319 56.048 -0.016 0.000 1.169 98 H CB 0.517 30.271 29.762 -0.014 0.000 1.417 98 H HN 0.060 nan 8.280 nan 0.000 0.567 99 K N -0.111 120.323 120.400 0.057 0.000 3.077 99 K HA -0.183 4.141 4.320 0.006 0.000 0.264 99 K C 0.162 176.779 176.600 0.028 0.000 1.008 99 K CA 0.429 56.731 56.287 0.026 0.000 0.740 99 K CB -1.624 30.884 32.500 0.014 0.000 1.273 99 K HN 0.388 nan 8.250 nan 0.000 0.477 100 M N 0.259 119.882 119.600 0.038 0.000 2.444 100 M HA 0.302 4.785 4.480 0.006 0.000 0.319 100 M C 0.550 176.852 176.300 0.004 0.000 1.183 100 M CA -0.843 54.470 55.300 0.022 0.000 1.032 100 M CB 1.261 33.879 32.600 0.031 0.000 1.569 100 M HN 0.207 nan 8.290 nan 0.000 0.468 101 L N 2.462 123.683 121.223 -0.002 0.000 2.485 101 L HA 0.206 4.549 4.340 0.006 0.000 0.279 101 L C -0.275 176.592 176.870 -0.006 0.000 1.124 101 L CA -0.278 54.552 54.840 -0.017 0.000 0.888 101 L CB 0.398 42.445 42.059 -0.019 0.000 1.217 101 L HN 0.762 nan 8.230 nan 0.000 0.464 102 A N 7.522 130.334 122.820 -0.014 0.000 2.322 102 A HA 0.427 4.750 4.320 0.006 0.000 0.327 102 A C -0.459 177.112 177.584 -0.022 0.000 1.394 102 A CA -0.530 51.498 52.037 -0.015 0.000 0.921 102 A CB 0.519 19.511 19.000 -0.013 0.000 1.153 102 A HN 0.761 nan 8.150 nan 0.000 0.523 103 I N 1.754 122.308 120.570 -0.026 0.000 2.336 103 I HA 0.357 4.531 4.170 0.006 0.000 0.292 103 I C -0.165 175.914 176.117 -0.062 0.000 0.991 103 I CA -0.387 60.894 61.300 -0.033 0.000 1.227 103 I CB 1.167 39.161 38.000 -0.009 0.000 1.366 103 I HN 0.691 nan 8.210 nan 0.000 0.466 104 Q N 7.471 127.232 119.800 -0.064 0.000 2.274 104 Q HA 0.318 4.662 4.340 0.006 0.000 0.256 104 Q C -0.676 175.262 176.000 -0.103 0.000 0.927 104 Q CA -0.702 55.051 55.803 -0.083 0.000 0.939 104 Q CB 1.286 29.976 28.738 -0.080 0.000 1.201 104 Q HN 0.696 nan 8.270 nan 0.000 0.426 105 R N 3.221 123.641 120.500 -0.133 0.000 2.404 105 R HA 0.519 4.863 4.340 0.006 0.000 0.291 105 R C -1.445 174.664 176.300 -0.318 0.000 1.025 105 R CA -0.444 55.551 56.100 -0.174 0.000 0.991 105 R CB 0.637 30.858 30.300 -0.131 0.000 1.053 105 R HN 0.470 nan 8.270 nan 0.000 0.479 106 L N 4.149 125.168 121.223 -0.340 0.000 2.493 106 L HA 0.413 4.757 4.340 0.006 0.000 0.265 106 L C -1.708 175.017 176.870 -0.241 0.000 0.954 106 L CA -0.295 54.324 54.840 -0.368 0.000 0.844 106 L CB 1.822 43.782 42.059 -0.166 0.000 1.302 106 L HN 0.484 nan 8.230 nan 0.000 0.405 107 F N 4.765 124.740 119.950 0.042 0.000 2.361 107 F HA 0.466 4.996 4.527 0.005 0.000 0.364 107 F C 0.286 176.123 175.800 0.061 0.000 1.120 107 F CA -1.181 56.848 58.000 0.048 0.000 1.102 107 F CB 0.940 39.966 39.000 0.043 0.000 1.183 107 F HN 0.181 nan 8.300 nan 0.000 0.476 108 M N 5.240 124.982 119.600 0.237 0.000 2.628 108 M HA 0.119 4.603 4.480 0.006 0.000 0.326 108 M C 0.685 177.077 176.300 0.153 0.000 1.613 108 M CA 0.767 56.176 55.300 0.183 0.000 1.387 108 M CB -0.268 32.419 32.600 0.145 0.000 1.761 108 M HN 0.735 nan 8.290 nan 0.000 0.459 109 I N 0.643 121.303 120.570 0.150 0.000 3.345 109 I HA 0.067 4.241 4.170 0.006 0.000 0.258 109 I C 0.392 176.556 176.117 0.078 0.000 1.134 109 I CA 0.445 61.810 61.300 0.108 0.000 1.457 109 I CB 0.518 38.590 38.000 0.121 0.000 1.425 109 I HN 0.535 nan 8.210 nan 0.000 0.461 110 D N -1.293 119.160 120.400 0.090 0.000 2.812 110 D HA 0.103 4.747 4.640 0.006 0.000 0.318 110 D C 0.567 176.921 176.300 0.090 0.000 1.234 110 D CA 0.124 54.164 54.000 0.066 0.000 0.989 110 D CB 0.414 41.245 40.800 0.051 0.000 1.442 110 D HN -0.029 nan 8.370 nan 0.000 0.537 111 S N -0.957 114.781 115.700 0.065 0.000 2.423 111 S HA -0.146 4.328 4.470 0.006 0.000 0.231 111 S C 1.855 176.534 174.600 0.131 0.000 1.014 111 S CA 1.491 59.745 58.200 0.089 0.000 0.965 111 S CB -0.544 62.680 63.200 0.041 0.000 0.785 111 S HN 0.417 nan 8.310 nan 0.000 0.495 112 S N 1.416 117.171 115.700 0.092 0.000 2.402 112 S HA 0.165 4.639 4.470 0.006 0.000 0.229 112 S C 2.009 176.659 174.600 0.085 0.000 1.021 112 S CA 0.920 59.167 58.200 0.079 0.000 0.974 112 S CB -0.684 62.551 63.200 0.058 0.000 0.800 112 S HN 0.763 nan 8.310 nan 0.000 0.484 113 A N -0.404 122.480 122.820 0.105 0.000 1.970 113 A HA 0.078 4.401 4.320 0.006 0.000 0.216 113 A C 1.909 179.556 177.584 0.105 0.000 1.170 113 A CA 1.067 53.164 52.037 0.101 0.000 0.645 113 A CB -0.893 18.183 19.000 0.126 0.000 0.816 113 A HN 0.694 nan 8.150 nan 0.000 0.447 114 Y N 1.363 121.677 120.300 0.024 0.000 2.133 114 Y HA -0.196 4.357 4.550 0.006 0.000 0.287 114 Y C 2.281 178.186 175.900 0.008 0.000 1.134 114 Y CA 2.120 60.229 58.100 0.015 0.000 1.133 114 Y CB -0.178 38.292 38.460 0.017 0.000 0.987 114 Y HN 0.298 nan 8.280 nan 0.000 0.502 115 N N 0.501 119.283 118.700 0.137 0.000 2.166 115 N HA -0.164 4.580 4.740 0.006 0.000 0.186 115 N C 1.606 177.096 175.510 -0.033 0.000 1.019 115 N CA 1.705 54.784 53.050 0.047 0.000 0.856 115 N CB -0.255 38.289 38.487 0.095 0.000 0.993 115 N HN 0.454 nan 8.380 nan 0.000 0.426 116 K N 0.014 120.404 120.400 -0.017 0.000 2.167 116 K HA 0.044 4.368 4.320 0.006 0.000 0.203 116 K C 2.091 178.647 176.600 -0.073 0.000 1.052 116 K CA 0.842 57.110 56.287 -0.031 0.000 0.956 116 K CB -0.139 32.358 32.500 -0.005 0.000 0.735 116 K HN 0.142 nan 8.250 nan 0.000 0.451 117 G N 1.268 110.004 108.800 -0.107 0.000 2.404 117 G HA2 -0.222 3.741 3.960 0.006 0.000 0.215 117 G HA3 -0.222 3.741 3.960 0.006 0.000 0.215 117 G C 1.625 176.403 174.900 -0.204 0.000 1.174 117 G CA 1.158 46.164 45.100 -0.155 0.000 0.780 117 G HN 0.247 nan 8.290 nan 0.000 0.537 118 V N -1.199 118.535 119.914 -0.300 0.000 2.667 118 V HA 0.233 4.356 4.120 0.006 0.000 0.252 118 V C 2.811 178.817 176.094 -0.146 0.000 1.065 118 V CA 1.723 63.859 62.300 -0.273 0.000 1.083 118 V CB -0.685 30.909 31.823 -0.381 0.000 0.692 118 V HN 0.381 nan 8.190 nan 0.000 0.468 119 A N 0.506 123.259 122.820 -0.111 0.000 1.929 119 A HA 0.002 4.326 4.320 0.006 0.000 0.216 119 A C 2.102 179.649 177.584 -0.062 0.000 1.176 119 A CA 1.820 53.818 52.037 -0.067 0.000 0.628 119 A CB -0.579 18.394 19.000 -0.045 0.000 0.816 119 A HN 0.527 nan 8.150 nan 0.000 0.444 120 L N 0.017 121.197 121.223 -0.072 0.000 2.056 120 L HA -0.049 4.295 4.340 0.006 0.000 0.207 120 L C 2.193 179.023 176.870 -0.066 0.000 1.078 120 L CA 1.575 56.377 54.840 -0.063 0.000 0.749 120 L CB -0.471 41.547 42.059 -0.068 0.000 0.901 120 L HN 0.426 nan 8.230 nan 0.000 0.433 121 I N -1.108 119.412 120.570 -0.083 0.000 2.226 121 I HA -0.326 3.848 4.170 0.006 0.000 0.245 121 I C 2.521 178.603 176.117 -0.058 0.000 1.100 121 I CA 1.127 62.382 61.300 -0.076 0.000 1.374 121 I CB -0.243 37.701 38.000 -0.094 0.000 1.057 121 I HN 0.330 nan 8.210 nan 0.000 0.413 122 Q N 1.040 120.805 119.800 -0.058 0.000 2.096 122 Q HA -0.300 4.044 4.340 0.006 0.000 0.208 122 Q C 2.183 178.163 176.000 -0.034 0.000 0.993 122 Q CA 2.155 57.933 55.803 -0.041 0.000 0.862 122 Q CB -0.162 28.552 28.738 -0.040 0.000 0.915 122 Q HN 0.317 nan 8.270 nan 0.000 0.416 123 K N -0.858 119.520 120.400 -0.036 0.000 2.103 123 K HA -0.083 4.241 4.320 0.006 0.000 0.204 123 K C 1.624 178.206 176.600 -0.030 0.000 1.052 123 K CA 1.391 57.660 56.287 -0.030 0.000 0.945 123 K CB 0.186 32.669 32.500 -0.029 0.000 0.722 123 K HN 0.290 nan 8.250 nan 0.000 0.443 124 V N -2.503 117.391 119.914 -0.034 0.000 3.565 124 V HA 0.120 4.243 4.120 0.006 0.000 0.260 124 V C -0.224 175.852 176.094 -0.031 0.000 1.231 124 V CA -0.375 61.906 62.300 -0.032 0.000 1.100 124 V CB 0.275 32.077 31.823 -0.035 0.000 0.807 124 V HN 0.195 nan 8.190 nan 0.000 0.454 125 Q N 1.191 120.972 119.800 -0.032 0.000 2.423 125 Q HA -0.124 4.219 4.340 0.006 0.000 0.368 125 Q C -2.142 173.840 176.000 -0.030 0.000 1.371 125 Q CA 1.140 56.925 55.803 -0.029 0.000 1.106 125 Q CB -1.565 27.160 28.738 -0.022 0.000 1.263 125 Q HN 0.664 nan 8.270 nan 0.000 0.325 126 P HA 0.136 nan 4.420 nan 0.000 0.276 126 P C 0.452 177.732 177.300 -0.033 0.000 1.252 126 P CA -0.376 62.703 63.100 -0.035 0.000 0.802 126 P CB 0.745 32.420 31.700 -0.042 0.000 1.035 127 D N -0.972 119.409 120.400 -0.032 0.000 2.264 127 D HA -0.019 4.624 4.640 0.006 0.000 0.208 127 D C 0.551 176.831 176.300 -0.033 0.000 0.966 127 D CA 1.091 55.069 54.000 -0.037 0.000 0.864 127 D CB 0.125 40.898 40.800 -0.046 0.000 0.933 127 D HN 0.302 nan 8.370 nan 0.000 0.499 128 C N 0.056 119.341 119.300 -0.024 0.000 3.303 128 C HA 0.550 5.013 4.460 0.006 0.000 0.340 128 C C -1.691 173.283 174.990 -0.026 0.000 1.274 128 C CA -0.969 58.042 59.018 -0.011 0.000 1.234 128 C CB 0.809 28.576 27.740 0.044 0.000 1.532 128 C HN 0.194 nan 8.230 nan 0.000 0.483 129 I N 1.000 121.551 120.570 -0.032 0.000 2.608 129 I HA 0.642 4.815 4.170 0.006 0.000 0.295 129 I C -0.610 175.483 176.117 -0.039 0.000 1.049 129 I CA -0.363 60.910 61.300 -0.045 0.000 1.063 129 I CB 1.852 39.818 38.000 -0.055 0.000 1.248 129 I HN 0.758 nan 8.210 nan 0.000 0.424 130 E N 4.967 125.140 120.200 -0.045 0.000 2.081 130 E HA 0.425 4.779 4.350 0.006 0.000 0.276 130 E C -1.571 175.023 176.600 -0.009 0.000 0.950 130 E CA -0.788 55.597 56.400 -0.024 0.000 0.776 130 E CB 1.307 30.998 29.700 -0.014 0.000 1.094 130 E HN 0.525 nan 8.360 nan 0.000 0.402 131 L N 5.067 126.298 121.223 0.013 0.000 2.312 131 L HA 0.415 4.759 4.340 0.006 0.000 0.281 131 L C -0.931 175.993 176.870 0.090 0.000 1.070 131 L CA -0.260 54.606 54.840 0.045 0.000 0.805 131 L CB 1.233 43.320 42.059 0.045 0.000 1.174 131 L HN 0.567 nan 8.230 nan 0.000 0.434 132 L N 5.709 127.022 121.223 0.150 0.000 2.431 132 L HA 0.648 4.992 4.340 0.006 0.000 0.266 132 L C -2.260 174.715 176.870 0.175 0.000 0.978 132 L CA -1.310 53.641 54.840 0.185 0.000 0.822 132 L CB 2.075 44.309 42.059 0.292 0.000 1.310 132 L HN 0.435 nan 8.230 nan 0.000 0.409 133 P HA 0.167 nan 4.420 nan 0.000 0.274 133 P C 0.163 177.503 177.300 0.068 0.000 1.246 133 P CA -0.405 62.742 63.100 0.079 0.000 0.795 133 P CB 0.969 32.698 31.700 0.049 0.000 1.006 134 G N 0.256 109.089 108.800 0.055 0.000 3.591 134 G HA2 0.283 4.247 3.960 0.006 0.000 0.282 134 G HA3 0.283 4.247 3.960 0.006 0.000 0.282 134 G C 0.859 175.779 174.900 0.033 0.000 1.238 134 G CA -0.335 44.791 45.100 0.043 0.000 0.993 134 G HN 0.568 nan 8.290 nan 0.000 0.542 135 I N -3.044 117.546 120.570 0.032 0.000 4.154 135 I HA 0.494 4.668 4.170 0.006 0.000 0.334 135 I C -0.102 176.028 176.117 0.021 0.000 1.371 135 I CA -0.338 60.977 61.300 0.024 0.000 1.110 135 I CB 0.515 38.527 38.000 0.019 0.000 1.085 135 I HN -0.128 nan 8.210 nan 0.000 0.398 136 I N 3.203 123.788 120.570 0.025 0.000 2.361 136 I HA 0.339 4.513 4.170 0.006 0.000 0.282 136 I C -1.842 174.288 176.117 0.021 0.000 1.075 136 I CA -1.533 59.779 61.300 0.020 0.000 1.205 136 I CB 0.674 38.686 38.000 0.019 0.000 1.406 136 I HN -0.105 nan 8.210 nan 0.000 0.481 137 P HA -0.076 nan 4.420 nan 0.000 0.227 137 P C 1.355 178.665 177.300 0.017 0.000 1.161 137 P CA 0.758 63.868 63.100 0.018 0.000 0.788 137 P CB 0.374 32.084 31.700 0.016 0.000 0.822 138 E N -0.027 120.179 120.200 0.011 0.000 2.106 138 E HA -0.198 4.156 4.350 0.006 0.000 0.192 138 E C 1.858 178.462 176.600 0.008 0.000 0.984 138 E CA 0.871 57.275 56.400 0.006 0.000 0.806 138 E CB -0.083 29.615 29.700 -0.003 0.000 0.750 138 E HN 0.138 nan 8.360 nan 0.000 0.458 139 Q N -0.050 119.755 119.800 0.009 0.000 2.167 139 Q HA -0.089 4.255 4.340 0.006 0.000 0.202 139 Q C 2.318 178.355 176.000 0.062 0.000 0.970 139 Q CA 0.733 56.549 55.803 0.021 0.000 0.855 139 Q CB -0.015 28.734 28.738 0.019 0.000 0.911 139 Q HN 0.258 nan 8.270 nan 0.000 0.438 140 V N 1.040 120.982 119.914 0.047 0.000 2.358 140 V HA -0.253 3.871 4.120 0.006 0.000 0.246 140 V C 2.443 178.560 176.094 0.039 0.000 1.047 140 V CA 1.865 64.191 62.300 0.044 0.000 1.035 140 V CB -0.528 31.312 31.823 0.029 0.000 0.658 140 V HN 0.383 nan 8.190 nan 0.000 0.452 141 Q N -0.074 119.746 119.800 0.033 0.000 2.079 141 Q HA -0.215 4.129 4.340 0.006 0.000 0.200 141 Q C 2.346 178.372 176.000 0.043 0.000 0.974 141 Q CA 1.515 57.337 55.803 0.031 0.000 0.840 141 Q CB -0.012 28.741 28.738 0.024 0.000 0.898 141 Q HN 0.590 nan 8.270 nan 0.000 0.430 142 K N -0.232 120.198 120.400 0.051 0.000 2.063 142 K HA -0.143 4.181 4.320 0.006 0.000 0.208 142 K C 2.147 178.814 176.600 0.112 0.000 1.048 142 K CA 1.389 57.720 56.287 0.073 0.000 0.928 142 K CB -0.066 32.470 32.500 0.060 0.000 0.713 142 K HN 0.309 nan 8.250 nan 0.000 0.442 143 M N 0.573 120.245 119.600 0.120 0.000 2.200 143 M HA -0.105 4.379 4.480 0.006 0.000 0.265 143 M C 2.196 178.522 176.300 0.044 0.000 1.066 143 M CA 1.682 57.042 55.300 0.100 0.000 1.127 143 M CB -0.711 31.945 32.600 0.093 0.000 1.379 143 M HN 0.258 nan 8.290 nan 0.000 0.420 144 T N -1.858 112.715 114.554 0.031 0.000 2.962 144 T HA -0.120 4.234 4.350 0.006 0.000 0.270 144 T C 1.581 176.307 174.700 0.042 0.000 1.088 144 T CA 0.906 63.010 62.100 0.007 0.000 1.127 144 T CB -0.229 68.636 68.868 -0.006 0.000 0.883 144 T HN 0.456 nan 8.240 nan 0.000 0.493 145 Q N -0.423 119.411 119.800 0.057 0.000 2.352 145 Q HA 0.247 4.591 4.340 0.006 0.000 0.212 145 Q C 2.203 178.243 176.000 0.066 0.000 0.888 145 Q CA -0.050 55.794 55.803 0.067 0.000 0.934 145 Q CB 0.278 29.050 28.738 0.057 0.000 1.093 145 Q HN 0.267 nan 8.270 nan 0.000 0.523 146 K N 0.043 120.483 120.400 0.067 0.000 2.007 146 K HA 0.030 4.354 4.320 0.006 0.000 0.206 146 K C 0.303 176.929 176.600 0.044 0.000 1.047 146 K CA 0.826 57.150 56.287 0.061 0.000 0.937 146 K CB 0.234 32.778 32.500 0.073 0.000 0.718 146 K HN 0.047 nan 8.250 nan 0.000 0.438 147 L N -1.126 120.120 121.223 0.037 0.000 2.376 147 L HA 0.208 4.552 4.340 0.006 0.000 0.258 147 L C -0.604 176.307 176.870 0.069 0.000 1.013 147 L CA -0.622 54.246 54.840 0.046 0.000 0.822 147 L CB 1.903 43.971 42.059 0.015 0.000 1.388 147 L HN 0.052 nan 8.230 nan 0.000 0.413 148 H N 2.582 121.649 119.070 -0.005 0.000 2.799 148 H HA 0.538 5.098 4.556 0.006 0.000 0.225 148 H C -1.053 174.271 175.328 -0.007 0.000 1.904 148 H CA 0.248 56.294 56.048 -0.004 0.000 1.344 148 H CB -0.423 29.337 29.762 -0.004 0.000 1.744 148 H HN 0.302 nan 8.280 nan 0.000 0.542 149 I N 3.742 124.226 120.570 -0.143 0.000 2.436 149 I HA 0.296 4.470 4.170 0.006 0.000 0.289 149 I C -2.179 173.843 176.117 -0.159 0.000 1.010 149 I CA -2.422 58.800 61.300 -0.130 0.000 1.098 149 I CB 2.179 40.141 38.000 -0.064 0.000 1.266 149 I HN 0.367 nan 8.210 nan 0.000 0.434 150 P HA 0.081 nan 4.420 nan 0.000 0.271 150 P C -0.734 176.532 177.300 -0.058 0.000 1.216 150 P CA -0.171 62.864 63.100 -0.108 0.000 0.771 150 P CB 0.704 32.366 31.700 -0.064 0.000 0.864 151 V N 2.939 122.823 119.914 -0.050 0.000 2.667 151 V HA 0.578 4.701 4.120 0.006 0.000 0.308 151 V C -0.573 175.497 176.094 -0.041 0.000 1.048 151 V CA -0.743 61.535 62.300 -0.036 0.000 0.928 151 V CB 1.472 33.279 31.823 -0.026 0.000 1.004 151 V HN 0.214 nan 8.190 nan 0.000 0.444 152 I N 3.940 124.481 120.570 -0.047 0.000 2.392 152 I HA 0.734 4.908 4.170 0.006 0.000 0.295 152 I C 0.574 176.671 176.117 -0.033 0.000 0.985 152 I CA -0.442 60.816 61.300 -0.071 0.000 1.221 152 I CB 1.235 39.167 38.000 -0.112 0.000 1.366 152 I HN 0.967 nan 8.210 nan 0.000 0.467 153 A N 4.106 126.911 122.820 -0.026 0.000 2.312 153 A HA 0.904 5.227 4.320 0.006 0.000 0.326 153 A C 0.116 177.710 177.584 0.016 0.000 1.172 153 A CA -0.329 51.712 52.037 0.006 0.000 0.821 153 A CB 1.365 20.371 19.000 0.009 0.000 1.166 153 A HN 0.935 nan 8.150 nan 0.000 0.493 154 G N -0.693 108.135 108.800 0.047 0.000 2.704 154 G HA2 0.771 4.735 3.960 0.006 0.000 0.293 154 G HA3 0.771 4.735 3.960 0.006 0.000 0.293 154 G C -0.119 174.827 174.900 0.078 0.000 1.421 154 G CA 0.125 45.264 45.100 0.065 0.000 0.870 154 G HN 2.319 nan 8.290 nan 0.000 0.492 155 G N -0.814 108.030 108.800 0.075 0.000 2.879 155 G HA2 0.238 4.202 3.960 0.006 0.000 0.686 155 G HA3 0.238 4.202 3.960 0.006 0.000 0.686 155 G C 0.513 175.438 174.900 0.043 0.000 1.115 155 G CA -0.196 44.942 45.100 0.063 0.000 0.770 155 G HN 1.927 nan 8.290 nan 0.000 0.601 156 L N -0.525 120.714 121.223 0.027 0.000 4.179 156 L HA -0.243 4.100 4.340 0.006 0.000 0.418 156 L C 0.685 177.561 176.870 0.011 0.000 1.168 156 L CA 1.028 55.874 54.840 0.011 0.000 0.972 156 L CB -1.742 40.322 42.059 0.008 0.000 2.005 156 L HN 0.647 nan 8.230 nan 0.000 0.935 157 I N -0.719 119.862 120.570 0.019 0.000 2.315 157 I HA 0.186 4.359 4.170 0.006 0.000 0.291 157 I C 1.272 177.394 176.117 0.008 0.000 1.006 157 I CA 0.231 61.544 61.300 0.022 0.000 1.265 157 I CB 1.125 39.149 38.000 0.040 0.000 1.387 157 I HN 0.079 nan 8.210 nan 0.000 0.475 158 E N 2.277 122.478 120.200 0.001 0.000 2.357 158 E HA 0.065 4.418 4.350 0.006 0.000 0.202 158 E C 0.400 177.003 176.600 0.006 0.000 0.855 158 E CA 0.278 56.667 56.400 -0.019 0.000 1.048 158 E CB 0.665 30.341 29.700 -0.040 0.000 1.037 158 E HN 0.763 nan 8.360 nan 0.000 0.499 159 T N -1.921 112.645 114.554 0.020 0.000 2.945 159 T HA 0.316 4.669 4.350 0.006 0.000 0.286 159 T C 0.885 175.620 174.700 0.058 0.000 1.025 159 T CA -0.643 61.477 62.100 0.033 0.000 1.039 159 T CB 1.858 70.739 68.868 0.021 0.000 1.068 159 T HN -0.226 nan 8.240 nan 0.000 0.497 160 S N 0.469 116.208 115.700 0.065 0.000 2.453 160 S HA -0.030 4.444 4.470 0.006 0.000 0.231 160 S C 1.737 176.399 174.600 0.103 0.000 1.005 160 S CA 0.769 59.034 58.200 0.109 0.000 0.949 160 S CB -0.395 62.829 63.200 0.040 0.000 0.774 160 S HN 0.821 nan 8.310 nan 0.000 0.510 161 E N 1.823 122.058 120.200 0.058 0.000 2.051 161 E HA -0.154 4.200 4.350 0.006 0.000 0.192 161 E C 2.244 178.875 176.600 0.050 0.000 0.991 161 E CA 1.197 57.626 56.400 0.048 0.000 0.799 161 E CB -0.213 29.505 29.700 0.029 0.000 0.748 161 E HN 0.534 nan 8.360 nan 0.000 0.449 162 Q N -0.037 119.790 119.800 0.045 0.000 2.096 162 Q HA -0.146 4.198 4.340 0.006 0.000 0.204 162 Q C 2.295 178.323 176.000 0.047 0.000 0.982 162 Q CA 1.512 57.338 55.803 0.039 0.000 0.850 162 Q CB -0.136 28.621 28.738 0.032 0.000 0.901 162 Q HN 0.167 nan 8.270 nan 0.000 0.422 163 V N 1.683 121.638 119.914 0.069 0.000 2.287 163 V HA -0.278 3.846 4.120 0.006 0.000 0.248 163 V C 1.509 177.632 176.094 0.049 0.000 1.053 163 V CA 2.109 64.448 62.300 0.065 0.000 1.027 163 V CB -0.584 31.310 31.823 0.118 0.000 0.646 163 V HN 0.382 nan 8.190 nan 0.000 0.447 164 N N -0.510 118.243 118.700 0.089 0.000 2.354 164 N HA -0.098 4.645 4.740 0.006 0.000 0.179 164 N C 1.865 177.401 175.510 0.043 0.000 1.021 164 N CA 0.784 53.878 53.050 0.074 0.000 0.887 164 N CB -0.244 38.310 38.487 0.113 0.000 0.974 164 N HN 0.548 nan 8.380 nan 0.000 0.437 165 Q N 0.032 119.855 119.800 0.039 0.000 2.050 165 Q HA -0.059 4.285 4.340 0.006 0.000 0.202 165 Q C 1.907 177.919 176.000 0.021 0.000 0.980 165 Q CA 1.092 56.912 55.803 0.028 0.000 0.840 165 Q CB -0.202 28.552 28.738 0.026 0.000 0.898 165 Q HN 0.183 nan 8.270 nan 0.000 0.424 166 V N 0.562 120.487 119.914 0.018 0.000 2.548 166 V HA -0.191 3.933 4.120 0.006 0.000 0.249 166 V C 1.879 177.975 176.094 0.003 0.000 1.055 166 V CA 1.219 63.526 62.300 0.012 0.000 1.065 166 V CB -0.187 31.644 31.823 0.013 0.000 0.681 166 V HN 0.341 nan 8.190 nan 0.000 0.462 167 I N 0.287 120.856 120.570 -0.001 0.000 2.315 167 I HA -0.143 4.030 4.170 0.006 0.000 0.248 167 I C 2.545 178.663 176.117 0.001 0.000 1.117 167 I CA 1.406 62.700 61.300 -0.011 0.000 1.404 167 I CB -0.432 37.552 38.000 -0.027 0.000 1.071 167 I HN 0.369 nan 8.210 nan 0.000 0.419 168 A N -0.714 122.113 122.820 0.011 0.000 2.066 168 A HA -0.099 4.225 4.320 0.006 0.000 0.218 168 A C 2.379 179.971 177.584 0.015 0.000 1.157 168 A CA 1.425 53.471 52.037 0.015 0.000 0.670 168 A CB -0.355 18.657 19.000 0.020 0.000 0.804 168 A HN 0.325 nan 8.150 nan 0.000 0.453 169 S N -2.056 113.652 115.700 0.013 0.000 2.470 169 S HA 0.304 4.778 4.470 0.006 0.000 0.225 169 S C 1.435 176.043 174.600 0.012 0.000 1.006 169 S CA 1.087 59.295 58.200 0.014 0.000 0.934 169 S CB 0.298 63.507 63.200 0.015 0.000 0.778 169 S HN 1.124 nan 8.310 nan 0.000 0.517 170 G N 0.078 108.882 108.800 0.006 0.000 3.468 170 G HA2 0.113 4.077 3.960 0.006 0.000 0.219 170 G HA3 0.113 4.077 3.960 0.006 0.000 0.219 170 G C 0.090 174.981 174.900 -0.014 0.000 0.968 170 G CA -0.168 44.931 45.100 -0.001 0.000 0.851 170 G HN 0.576 nan 8.290 nan 0.000 0.524 171 A N 1.013 123.824 122.820 -0.014 0.000 2.491 171 A HA 0.638 4.962 4.320 0.006 0.000 0.261 171 A C 1.372 178.934 177.584 -0.037 0.000 1.101 171 A CA 0.361 52.382 52.037 -0.027 0.000 0.772 171 A CB 0.191 19.176 19.000 -0.026 0.000 1.043 171 A HN 0.885 nan 8.150 nan 0.000 0.501 172 I N 1.723 122.269 120.570 -0.040 0.000 2.394 172 I HA 0.066 4.239 4.170 0.006 0.000 0.251 172 I C 1.040 177.118 176.117 -0.065 0.000 1.136 172 I CA 1.622 62.904 61.300 -0.030 0.000 1.425 172 I CB 0.036 38.041 38.000 0.008 0.000 1.079 172 I HN 0.720 nan 8.210 nan 0.000 0.425 173 A N -0.687 122.062 122.820 -0.118 0.000 2.567 173 A HA 0.711 5.034 4.320 0.006 0.000 0.289 173 A C -1.395 176.104 177.584 -0.141 0.000 1.177 173 A CA -0.437 51.496 52.037 -0.173 0.000 0.694 173 A CB 1.613 20.413 19.000 -0.333 0.000 1.292 173 A HN -0.134 nan 8.150 nan 0.000 0.425 174 V N 1.251 121.086 119.914 -0.132 0.000 2.577 174 V HA 0.561 4.685 4.120 0.006 0.000 0.303 174 V C -0.105 175.955 176.094 -0.057 0.000 1.042 174 V CA -0.143 62.114 62.300 -0.071 0.000 0.872 174 V CB 1.948 33.751 31.823 -0.033 0.000 0.998 174 V HN 1.120 nan 8.190 nan 0.000 0.423 175 T N 0.905 115.441 114.554 -0.029 0.000 2.806 175 T HA 0.686 5.040 4.350 0.006 0.000 0.290 175 T C -0.204 174.549 174.700 0.087 0.000 0.966 175 T CA -0.536 61.573 62.100 0.015 0.000 1.060 175 T CB 1.608 70.487 68.868 0.018 0.000 0.927 175 T HN 0.687 nan 8.240 nan 0.000 0.485 176 T N 0.297 114.950 114.554 0.166 0.000 2.889 176 T HA 0.507 4.861 4.350 0.006 0.000 0.315 176 T C 0.607 175.553 174.700 0.409 0.000 1.291 176 T CA -0.209 62.032 62.100 0.235 0.000 1.028 176 T CB 1.523 70.518 68.868 0.211 0.000 1.235 176 T HN 0.769 nan 8.240 nan 0.000 0.491 177 S N 2.129 118.004 115.700 0.292 0.000 2.559 177 S HA 0.214 4.688 4.470 0.006 0.000 0.226 177 S C 0.552 175.108 174.600 -0.074 0.000 1.000 177 S CA -0.355 58.040 58.200 0.324 0.000 0.948 177 S CB -0.292 63.123 63.200 0.359 0.000 0.870 177 S HN 0.702 nan 8.310 nan 0.000 0.497 178 N N 2.003 120.624 118.700 -0.130 0.000 2.466 178 N HA 0.123 4.867 4.740 0.006 0.000 0.263 178 N C 0.598 175.741 175.510 -0.612 0.000 1.178 178 N CA -0.082 52.797 53.050 -0.285 0.000 0.983 178 N CB 0.355 38.763 38.487 -0.132 0.000 1.331 178 N HN 0.285 nan 8.380 nan 0.000 0.500 179 K N 1.239 121.116 120.400 -0.872 0.000 2.293 179 K HA -0.191 4.133 4.320 0.006 0.000 0.204 179 K C 1.190 177.578 176.600 -0.355 0.000 1.045 179 K CA 1.302 56.950 56.287 -1.065 0.000 0.933 179 K CB -0.022 32.105 32.500 -0.622 0.000 0.736 179 K HN 0.639 nan 8.250 nan 0.000 0.463 180 H N -0.743 118.139 119.070 -0.314 0.000 2.524 180 H HA -0.006 4.553 4.556 0.006 0.000 0.282 180 H C 1.142 176.440 175.328 -0.050 0.000 1.016 180 H CA 0.621 56.590 56.048 -0.132 0.000 1.270 180 H CB 0.257 29.959 29.762 -0.100 0.000 1.394 180 H HN 0.122 nan 8.280 nan 0.000 0.568 181 L N -0.253 121.008 121.223 0.063 0.000 2.700 181 L HA 0.027 4.370 4.340 0.006 0.000 0.234 181 L C 1.046 178.106 176.870 0.316 0.000 1.156 181 L CA -0.387 54.549 54.840 0.160 0.000 0.946 181 L CB 0.195 42.343 42.059 0.150 0.000 1.216 181 L HN 0.284 nan 8.230 nan 0.000 0.493 182 W N 0.567 121.915 121.300 0.080 0.000 2.640 182 W HA 0.067 4.728 4.660 0.001 0.000 0.268 182 W C 1.287 177.838 176.519 0.054 0.000 1.263 182 W CA 0.107 57.489 57.345 0.062 0.000 1.344 182 W CB 0.044 29.537 29.460 0.056 0.000 1.093 182 W HN 0.155 nan 8.180 nan 0.000 0.603 183 E N -1.506 118.850 120.200 0.261 0.000 2.887 183 E HA 0.207 4.561 4.350 0.006 0.000 0.206 183 E C 1.740 178.406 176.600 0.108 0.000 0.983 183 E CA -0.015 56.478 56.400 0.154 0.000 1.141 183 E CB 0.514 30.284 29.700 0.116 0.000 1.061 183 E HN 0.059 nan 8.360 nan 0.000 0.468 184 G N -0.091 108.789 108.800 0.132 0.000 2.486 184 G HA2 -0.055 3.909 3.960 0.006 0.000 0.210 184 G HA3 -0.055 3.909 3.960 0.006 0.000 0.210 184 G C 0.785 175.708 174.900 0.038 0.000 1.168 184 G CA 0.042 45.188 45.100 0.075 0.000 0.820 184 G HN 0.212 nan 8.290 nan 0.000 0.544 185 H N 0.000 119.107 119.070 0.062 0.000 2.539 185 H HA 0.000 4.562 4.556 0.010 0.000 0.296 185 H CA 0.000 56.077 56.048 0.048 0.000 1.023 185 H CB 0.000 29.791 29.762 0.049 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496