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 1g65_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENKIXXXSX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.563 177.584 -0.035 0.000 1.274 6 A CA 0.000 52.042 52.037 0.009 0.000 0.836 6 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 7 G N -0.988 107.725 108.800 -0.145 0.000 2.615 7 G HA2 -0.021 3.940 3.960 0.000 0.000 0.213 7 G HA3 -0.021 3.940 3.960 0.000 0.000 0.213 7 G C 0.679 175.425 174.900 -0.256 0.000 1.135 7 G CA 1.615 46.596 45.100 -0.198 0.000 0.772 7 G HN 0.496 nan 8.290 nan 0.000 0.542 8 Y N 1.209 121.406 120.300 -0.171 0.000 2.546 8 Y HA 0.001 4.551 4.550 0.000 0.000 0.287 8 Y C 2.204 178.029 175.900 -0.125 0.000 1.158 8 Y CA 0.019 57.947 58.100 -0.287 0.000 1.307 8 Y CB 0.135 38.480 38.460 -0.190 0.000 1.036 8 Y HN 0.400 nan 8.280 nan 0.000 0.532 9 D N -0.093 120.361 120.400 0.090 0.000 2.411 9 D HA -0.182 4.458 4.640 0.000 0.000 0.226 9 D C 1.045 177.421 176.300 0.127 0.000 0.988 9 D CA 0.727 54.796 54.000 0.114 0.000 0.938 9 D CB -0.168 40.705 40.800 0.120 0.000 0.883 9 D HN 0.338 nan 8.370 nan 0.000 0.525 10 R N -0.933 119.632 120.500 0.110 0.000 2.468 10 R HA 0.212 4.552 4.340 0.000 0.000 0.280 10 R C 1.059 177.554 176.300 0.324 0.000 0.963 10 R CA -0.145 56.029 56.100 0.123 0.000 1.083 10 R CB 0.281 30.598 30.300 0.028 0.000 1.200 10 R HN 0.443 nan 8.270 nan 0.000 0.541 11 H N -0.167 118.961 119.070 0.096 0.000 2.594 11 H HA 0.210 4.766 4.556 0.000 0.000 0.274 11 H C 0.823 176.177 175.328 0.044 0.000 0.982 11 H CA 0.089 56.193 56.048 0.092 0.000 1.228 11 H CB 0.995 30.836 29.762 0.131 0.000 1.447 11 H HN 0.046 nan 8.280 nan 0.000 0.485 12 I N -0.403 120.269 120.570 0.170 0.000 2.846 12 I HA 0.298 4.468 4.170 0.000 0.000 0.307 12 I C 0.489 176.634 176.117 0.047 0.000 1.053 12 I CA -1.077 60.270 61.300 0.079 0.000 1.050 12 I CB 2.128 40.162 38.000 0.056 0.000 1.239 12 I HN -0.121 nan 8.210 nan 0.000 0.439 13 T N 2.990 117.551 114.554 0.011 0.000 4.622 13 T HA 0.367 4.717 4.350 0.000 0.000 0.223 13 T C 0.041 174.688 174.700 -0.089 0.000 0.939 13 T CA -0.297 61.785 62.100 -0.029 0.000 1.070 13 T CB -1.777 67.071 68.868 -0.033 0.000 1.391 13 T HN 0.545 nan 8.240 nan 0.000 1.063 14 I N -2.481 118.055 120.570 -0.057 0.000 2.846 14 I HA 0.758 4.928 4.170 0.000 0.000 0.307 14 I C -0.397 175.710 176.117 -0.018 0.000 1.053 14 I CA -1.951 59.287 61.300 -0.105 0.000 1.050 14 I CB 1.234 39.233 38.000 -0.002 0.000 1.239 14 I HN -0.064 nan 8.210 nan 0.000 0.439 15 F N 2.281 122.263 119.950 0.053 0.000 2.553 15 F HA 0.273 4.800 4.527 0.000 0.000 0.356 15 F C 1.292 177.137 175.800 0.075 0.000 1.142 15 F CA 0.017 58.046 58.000 0.049 0.000 1.322 15 F CB 0.635 39.656 39.000 0.035 0.000 1.126 15 F HN 0.689 nan 8.300 nan 0.000 0.599 16 S N 2.099 117.989 115.700 0.316 0.000 2.713 16 S HA 0.481 4.951 4.470 0.000 0.000 0.283 16 S C -2.104 172.592 174.600 0.160 0.000 1.161 16 S CA -1.338 57.013 58.200 0.251 0.000 0.999 16 S CB 1.730 65.156 63.200 0.376 0.000 1.039 16 S HN 0.320 nan 8.310 nan 0.000 0.548 17 P HA -0.007 nan 4.420 nan 0.000 0.221 17 P C 0.457 177.774 177.300 0.029 0.000 1.145 17 P CA 1.010 64.146 63.100 0.061 0.000 0.795 17 P CB -0.010 31.723 31.700 0.056 0.000 0.775 18 E N -1.554 118.675 120.200 0.048 0.000 2.478 18 E HA 0.243 4.593 4.350 0.000 0.000 0.194 18 E C 1.186 177.758 176.600 -0.046 0.000 1.045 18 E CA 0.573 56.978 56.400 0.008 0.000 0.868 18 E CB -0.632 29.087 29.700 0.031 0.000 0.885 18 E HN 0.105 nan 8.360 nan 0.000 0.505 19 G N 1.163 109.930 108.800 -0.055 0.000 2.255 19 G HA2 -0.294 3.666 3.960 0.000 0.000 0.239 19 G HA3 -0.294 3.666 3.960 0.000 0.000 0.239 19 G C -0.209 174.667 174.900 -0.040 0.000 1.083 19 G CA -0.088 44.908 45.100 -0.174 0.000 0.826 19 G HN 0.138 nan 8.290 nan 0.000 0.493 20 R N -1.346 119.187 120.500 0.054 0.000 2.854 20 R HA 0.777 5.117 4.340 0.000 0.000 0.271 20 R C -0.297 176.021 176.300 0.031 0.000 0.994 20 R CA -1.000 55.087 56.100 -0.021 0.000 0.945 20 R CB 1.496 31.630 30.300 -0.277 0.000 1.194 20 R HN 0.139 nan 8.270 nan 0.000 0.476 21 L N 2.633 123.829 121.223 -0.046 0.000 2.324 21 L HA 0.343 4.683 4.340 0.000 0.000 0.274 21 L C 0.058 176.850 176.870 -0.131 0.000 1.012 21 L CA -0.413 54.414 54.840 -0.021 0.000 0.859 21 L CB 0.839 42.900 42.059 0.003 0.000 1.224 21 L HN 0.689 nan 8.230 nan 0.000 0.429 22 Y N 0.391 120.608 120.300 -0.138 0.000 2.224 22 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 22 Y C 2.378 177.903 175.900 -0.624 0.000 1.146 22 Y CA 1.154 59.006 58.100 -0.412 0.000 1.182 22 Y CB 0.113 38.249 38.460 -0.539 0.000 0.983 22 Y HN 0.597 nan 8.280 nan 0.000 0.524 23 Q N -0.324 119.350 119.800 -0.209 0.000 2.170 23 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 23 Q C 2.497 178.501 176.000 0.007 0.000 0.976 23 Q CA 1.174 56.902 55.803 -0.125 0.000 0.858 23 Q CB -0.593 28.133 28.738 -0.020 0.000 0.907 23 Q HN 0.399 nan 8.270 nan 0.000 0.433 24 V N 1.295 121.226 119.914 0.028 0.000 2.307 24 V HA -0.246 3.874 4.120 0.000 0.000 0.245 24 V C 2.095 178.346 176.094 0.262 0.000 1.045 24 V CA 1.868 64.245 62.300 0.129 0.000 1.024 24 V CB -0.453 31.449 31.823 0.132 0.000 0.651 24 V HN 0.394 nan 8.190 nan 0.000 0.449 25 E N -0.647 119.662 120.200 0.182 0.000 2.085 25 E HA -0.228 4.122 4.350 0.000 0.000 0.194 25 E C 2.209 179.092 176.600 0.472 0.000 0.994 25 E CA 1.576 58.142 56.400 0.276 0.000 0.801 25 E CB -0.229 29.549 29.700 0.129 0.000 0.743 25 E HN 0.635 nan 8.360 nan 0.000 0.453 26 Y N 0.359 120.779 120.300 0.200 0.000 2.352 26 Y HA -0.017 4.534 4.550 0.000 0.000 0.292 26 Y C 2.339 178.328 175.900 0.148 0.000 1.136 26 Y CA 0.388 58.585 58.100 0.163 0.000 1.227 26 Y CB -1.065 37.478 38.460 0.139 0.000 0.991 26 Y HN 0.035 nan 8.280 nan 0.000 0.545 27 A N -0.251 122.756 122.820 0.312 0.000 1.902 27 A HA -0.169 4.151 4.320 0.000 0.000 0.217 27 A C 2.069 179.749 177.584 0.159 0.000 1.181 27 A CA 1.188 53.328 52.037 0.172 0.000 0.623 27 A CB -1.310 17.741 19.000 0.086 0.000 0.818 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 F N -0.043 119.973 119.950 0.110 0.000 2.202 28 F HA -0.156 4.371 4.527 0.000 0.000 0.301 28 F C 2.248 178.093 175.800 0.074 0.000 1.082 28 F CA 1.861 59.911 58.000 0.084 0.000 1.313 28 F CB 0.013 39.058 39.000 0.076 0.000 1.024 28 F HN 0.046 nan 8.300 nan 0.000 0.495 29 K N 0.125 120.699 120.400 0.290 0.000 2.217 29 K HA 0.040 4.360 4.320 0.000 0.000 0.202 29 K C 2.082 178.750 176.600 0.114 0.000 1.051 29 K CA 0.900 57.288 56.287 0.168 0.000 0.952 29 K CB -0.709 31.864 32.500 0.122 0.000 0.736 29 K HN 0.158 nan 8.250 nan 0.000 0.453 30 A N 0.219 123.108 122.820 0.115 0.000 1.969 30 A HA -0.154 4.166 4.320 0.000 0.000 0.218 30 A C 2.123 179.744 177.584 0.060 0.000 1.169 30 A CA 2.168 54.250 52.037 0.075 0.000 0.635 30 A CB -1.191 17.852 19.000 0.072 0.000 0.810 30 A HN 0.498 nan 8.150 nan 0.000 0.445 31 T N -1.622 112.970 114.554 0.064 0.000 2.803 31 T HA -0.174 4.176 4.350 0.000 0.000 0.269 31 T C 1.453 176.174 174.700 0.034 0.000 1.052 31 T CA 1.657 63.784 62.100 0.044 0.000 1.136 31 T CB -0.560 68.333 68.868 0.042 0.000 0.864 31 T HN 0.406 nan 8.240 nan 0.000 0.467 32 N N 1.169 119.896 118.700 0.044 0.000 2.467 32 N HA 0.003 4.744 4.740 0.000 0.000 0.184 32 N C 1.410 176.924 175.510 0.006 0.000 1.106 32 N CA 0.212 53.275 53.050 0.021 0.000 0.892 32 N CB -0.341 38.165 38.487 0.033 0.000 0.969 32 N HN 0.660 nan 8.380 nan 0.000 0.454 33 Q N 1.029 120.840 119.800 0.017 0.000 2.442 33 Q HA -0.057 4.283 4.340 0.000 0.000 0.185 33 Q C -0.202 175.799 176.000 0.002 0.000 0.869 33 Q CA 0.663 56.475 55.803 0.015 0.000 1.064 33 Q CB -0.708 28.048 28.738 0.030 0.000 1.087 33 Q HN 0.287 nan 8.270 nan 0.000 0.532 34 N N -0.469 118.187 118.700 -0.073 0.000 3.129 34 N HA 0.034 4.774 4.740 0.000 0.000 0.176 34 N C -1.430 174.034 175.510 -0.077 0.000 1.187 34 N CA -0.222 52.796 53.050 -0.054 0.000 2.362 34 N CB 0.399 38.869 38.487 -0.029 0.000 1.270 34 N HN 0.046 nan 8.380 nan 0.000 0.730 35 I N 1.496 121.987 120.570 -0.131 0.000 2.404 35 I HA 0.413 4.583 4.170 0.000 0.000 0.293 35 I C -0.171 175.884 176.117 -0.104 0.000 0.992 35 I CA -0.488 60.721 61.300 -0.150 0.000 1.149 35 I CB 1.328 39.146 38.000 -0.303 0.000 1.315 35 I HN 0.082 nan 8.210 nan 0.000 0.446 36 N N 4.127 122.789 118.700 -0.062 0.000 2.370 36 N HA 0.584 5.324 4.740 0.000 0.000 0.303 36 N C -0.569 174.913 175.510 -0.046 0.000 1.103 36 N CA -0.273 52.755 53.050 -0.036 0.000 0.848 36 N CB 2.595 41.086 38.487 0.006 0.000 1.235 36 N HN 0.693 nan 8.380 nan 0.000 0.496 37 S N 0.265 115.940 115.700 -0.042 0.000 2.618 37 S HA 0.826 5.296 4.470 0.000 0.000 0.277 37 S C -0.949 173.632 174.600 -0.032 0.000 1.138 37 S CA -0.802 57.372 58.200 -0.044 0.000 0.844 37 S CB 1.860 65.028 63.200 -0.053 0.000 1.127 37 S HN 0.489 nan 8.310 nan 0.000 0.474 38 L N -1.940 119.270 121.223 -0.021 0.000 2.568 38 L HA 1.084 5.424 4.340 0.000 0.000 0.257 38 L C -1.050 175.817 176.870 -0.005 0.000 1.024 38 L CA -0.920 53.911 54.840 -0.014 0.000 0.854 38 L CB 1.274 43.348 42.059 0.027 0.000 1.460 38 L HN 1.288 nan 8.230 nan 0.000 0.409 39 A N 1.053 123.868 122.820 -0.009 0.000 2.520 39 A HA 0.937 5.257 4.320 0.000 0.000 0.298 39 A C -1.009 176.583 177.584 0.014 0.000 1.051 39 A CA -0.099 51.942 52.037 0.006 0.000 0.690 39 A CB 1.837 20.834 19.000 -0.004 0.000 1.281 39 A HN 1.940 nan 8.150 nan 0.000 0.402 40 V N -0.912 119.012 119.914 0.016 0.000 3.078 40 V HA 0.761 4.881 4.120 0.000 0.000 0.311 40 V C -0.588 175.489 176.094 -0.029 0.000 1.138 40 V CA -1.231 61.059 62.300 -0.016 0.000 1.007 40 V CB 1.870 33.661 31.823 -0.054 0.000 1.045 40 V HN 0.897 nan 8.190 nan 0.000 0.432 41 R N 1.265 121.734 120.500 -0.051 0.000 2.294 41 R HA 0.682 5.022 4.340 0.000 0.000 0.319 41 R C 0.467 176.721 176.300 -0.077 0.000 0.984 41 R CA -0.046 56.034 56.100 -0.034 0.000 0.861 41 R CB 1.917 32.212 30.300 -0.009 0.000 1.104 41 R HN 1.114 nan 8.270 nan 0.000 0.451 42 G N 0.962 109.738 108.800 -0.040 0.000 2.509 42 G HA2 0.028 3.988 3.960 0.000 0.000 0.269 42 G HA3 0.028 3.988 3.960 0.000 0.000 0.269 42 G C 0.354 175.244 174.900 -0.018 0.000 1.416 42 G CA -0.415 44.659 45.100 -0.044 0.000 1.052 42 G HN 0.527 nan 8.290 nan 0.000 0.542 43 K N -0.813 119.585 120.400 -0.002 0.000 2.217 43 K HA -0.019 4.301 4.320 0.000 0.000 0.202 43 K C 0.035 176.653 176.600 0.030 0.000 1.051 43 K CA 1.533 57.825 56.287 0.009 0.000 0.952 43 K CB 0.172 32.678 32.500 0.010 0.000 0.736 43 K HN 0.570 nan 8.250 nan 0.000 0.453 44 D N -0.807 119.624 120.400 0.051 0.000 3.404 44 D HA 0.093 4.733 4.640 0.000 0.000 0.329 44 D C -0.513 175.841 176.300 0.089 0.000 1.421 44 D CA -0.690 53.349 54.000 0.066 0.000 0.742 44 D CB -0.888 39.953 40.800 0.067 0.000 1.290 44 D HN 0.191 nan 8.370 nan 0.000 0.600 45 C N -1.946 117.403 119.300 0.082 0.000 3.272 45 C HA 0.961 5.422 4.460 0.000 0.000 0.363 45 C C -1.195 173.833 174.990 0.064 0.000 1.514 45 C CA -0.515 58.557 59.018 0.089 0.000 1.185 45 C CB 1.594 29.418 27.740 0.141 0.000 1.716 45 C HN 0.225 nan 8.230 nan 0.000 0.440 46 T N 0.838 115.424 114.554 0.054 0.000 3.295 46 T HA 0.621 4.971 4.350 0.000 0.000 0.331 46 T C -1.067 173.653 174.700 0.032 0.000 1.142 46 T CA -0.333 61.798 62.100 0.051 0.000 1.078 46 T CB 1.481 70.397 68.868 0.081 0.000 1.150 46 T HN 0.993 nan 8.240 nan 0.000 0.465 47 V N 2.985 122.915 119.914 0.026 0.000 2.769 47 V HA 0.909 5.029 4.120 0.000 0.000 0.312 47 V C -0.260 175.850 176.094 0.026 0.000 1.061 47 V CA -0.956 61.350 62.300 0.010 0.000 0.931 47 V CB 1.911 33.754 31.823 0.033 0.000 1.010 47 V HN 0.854 nan 8.190 nan 0.000 0.433 48 V N 1.803 121.728 119.914 0.018 0.000 2.760 48 V HA 0.836 4.956 4.120 0.000 0.000 0.309 48 V C -1.210 174.881 176.094 -0.004 0.000 1.077 48 V CA -0.634 61.678 62.300 0.021 0.000 0.910 48 V CB 1.804 33.653 31.823 0.043 0.000 1.008 48 V HN 0.627 nan 8.190 nan 0.000 0.424 49 I N 3.279 123.842 120.570 -0.012 0.000 2.689 49 I HA 0.866 5.036 4.170 0.000 0.000 0.299 49 I C -0.031 176.050 176.117 -0.060 0.000 1.059 49 I CA 0.079 61.352 61.300 -0.046 0.000 1.055 49 I CB 2.212 40.188 38.000 -0.041 0.000 1.243 49 I HN 1.022 nan 8.210 nan 0.000 0.425 50 S N 4.157 119.800 115.700 -0.095 0.000 2.536 50 S HA 0.551 5.021 4.470 0.000 0.000 0.271 50 S C -1.198 173.311 174.600 -0.151 0.000 1.134 50 S CA -0.735 57.405 58.200 -0.100 0.000 0.897 50 S CB 1.164 64.323 63.200 -0.068 0.000 1.094 50 S HN 0.547 nan 8.310 nan 0.000 0.473 51 Q N 1.986 121.693 119.800 -0.154 0.000 2.417 51 Q HA 0.358 4.698 4.340 0.000 0.000 0.241 51 Q C -0.573 175.356 176.000 -0.117 0.000 1.008 51 Q CA -0.064 55.635 55.803 -0.174 0.000 0.901 51 Q CB 0.737 29.424 28.738 -0.085 0.000 1.259 51 Q HN 0.523 nan 8.270 nan 0.000 0.489 52 K N 1.578 121.922 120.400 -0.093 0.000 2.463 52 K HA 0.328 4.648 4.320 0.000 0.000 0.255 52 K C -1.441 175.154 176.600 -0.009 0.000 0.942 52 K CA -0.476 55.789 56.287 -0.036 0.000 0.814 52 K CB 0.928 33.408 32.500 -0.034 0.000 1.122 52 K HN 0.349 nan 8.250 nan 0.000 0.425 53 K N 3.346 123.751 120.400 0.009 0.000 2.535 53 K HA 0.305 4.625 4.320 0.000 0.000 0.253 53 K C -1.241 175.381 176.600 0.036 0.000 0.953 53 K CA -0.776 55.524 56.287 0.021 0.000 0.863 53 K CB 2.124 34.632 32.500 0.012 0.000 1.111 53 K HN 0.240 nan 8.250 nan 0.000 0.431 54 V N 5.231 125.165 119.914 0.034 0.000 2.257 54 V HA 0.142 4.262 4.120 0.000 0.000 0.269 54 V C -0.976 175.136 176.094 0.029 0.000 1.040 54 V CA -1.068 61.252 62.300 0.035 0.000 0.813 54 V CB 0.566 32.406 31.823 0.029 0.000 1.065 54 V HN 0.778 nan 8.190 nan 0.000 0.457 55 P HA -0.005 nan 4.420 nan 0.000 0.214 55 P C 0.323 177.636 177.300 0.021 0.000 1.162 55 P CA 0.513 63.627 63.100 0.024 0.000 0.871 55 P CB 0.414 32.129 31.700 0.024 0.000 0.783 56 D N 0.564 120.978 120.400 0.022 0.000 2.383 56 D HA 0.026 4.666 4.640 0.000 0.000 0.252 56 D C 1.013 177.323 176.300 0.017 0.000 1.166 56 D CA 0.102 54.113 54.000 0.019 0.000 0.879 56 D CB 0.976 41.788 40.800 0.019 0.000 1.164 56 D HN -0.004 nan 8.370 nan 0.000 0.462 57 K N 2.821 123.230 120.400 0.014 0.000 2.439 57 K HA 0.039 4.359 4.320 0.000 0.000 0.197 57 K C 1.352 177.959 176.600 0.012 0.000 1.041 57 K CA 0.403 56.698 56.287 0.013 0.000 0.970 57 K CB 0.329 32.836 32.500 0.011 0.000 0.773 57 K HN 0.459 nan 8.250 nan 0.000 0.479 58 L N 1.210 122.440 121.223 0.012 0.000 2.591 58 L HA 0.133 4.473 4.340 0.000 0.000 0.228 58 L C 0.512 177.389 176.870 0.011 0.000 1.133 58 L CA -0.019 54.827 54.840 0.011 0.000 0.880 58 L CB -0.036 42.029 42.059 0.010 0.000 1.033 58 L HN 0.083 nan 8.230 nan 0.000 0.450 59 L N -0.445 120.786 121.223 0.013 0.000 2.375 59 L HA 0.260 4.600 4.340 0.000 0.000 0.268 59 L C 0.161 177.037 176.870 0.011 0.000 1.058 59 L CA -0.386 54.462 54.840 0.013 0.000 0.803 59 L CB 1.225 43.294 42.059 0.017 0.000 1.212 59 L HN -0.095 nan 8.230 nan 0.000 0.451 60 D N 2.255 122.660 120.400 0.008 0.000 2.428 60 D HA 0.188 4.828 4.640 0.000 0.000 0.221 60 D C -1.817 174.487 176.300 0.006 0.000 1.123 60 D CA -1.681 52.323 54.000 0.007 0.000 0.869 60 D CB 1.828 42.630 40.800 0.005 0.000 1.032 60 D HN 0.192 nan 8.370 nan 0.000 0.506 61 P HA -0.168 nan 4.420 nan 0.000 0.217 61 P C 1.179 178.479 177.300 0.001 0.000 1.148 61 P CA 1.453 64.558 63.100 0.008 0.000 0.834 61 P CB 0.162 31.867 31.700 0.009 0.000 0.783 62 T N -5.095 109.458 114.554 -0.001 0.000 3.085 62 T HA -0.051 4.299 4.350 0.000 0.000 0.263 62 T C 1.477 176.168 174.700 -0.015 0.000 1.127 62 T CA 1.355 63.451 62.100 -0.007 0.000 1.103 62 T CB -1.197 67.670 68.868 -0.002 0.000 0.921 62 T HN 0.217 nan 8.240 nan 0.000 0.510 63 T N -0.409 114.137 114.554 -0.013 0.000 3.122 63 T HA 0.312 4.662 4.350 0.000 0.000 0.250 63 T C 0.316 174.992 174.700 -0.040 0.000 1.067 63 T CA -0.441 61.646 62.100 -0.021 0.000 0.966 63 T CB -0.363 68.499 68.868 -0.011 0.000 1.002 63 T HN 0.184 nan 8.240 nan 0.000 0.542 64 V N 2.070 121.964 119.914 -0.034 0.000 2.294 64 V HA 0.685 4.805 4.120 0.000 0.000 0.272 64 V C -0.080 175.983 176.094 -0.052 0.000 1.027 64 V CA -0.453 61.827 62.300 -0.033 0.000 0.823 64 V CB 0.454 32.294 31.823 0.028 0.000 1.030 64 V HN 0.487 nan 8.190 nan 0.000 0.457 65 S N 3.389 118.986 115.700 -0.172 0.000 2.550 65 S HA 0.670 5.140 4.470 0.000 0.000 0.270 65 S C -1.002 173.324 174.600 -0.457 0.000 1.145 65 S CA -0.343 57.738 58.200 -0.198 0.000 0.852 65 S CB 1.492 64.538 63.200 -0.257 0.000 1.119 65 S HN 0.498 nan 8.310 nan 0.000 0.465 66 Y N 1.860 121.952 120.300 -0.347 0.000 2.682 66 Y HA 0.525 5.075 4.550 0.000 0.000 0.251 66 Y C 0.057 175.692 175.900 -0.442 0.000 1.172 66 Y CA -0.289 57.615 58.100 -0.326 0.000 1.186 66 Y CB 0.599 39.013 38.460 -0.077 0.000 1.216 66 Y HN 0.419 nan 8.280 nan 0.000 0.540 67 I N 1.043 121.318 120.570 -0.491 0.000 2.354 67 I HA 0.309 4.479 4.170 0.000 0.000 0.292 67 I C -1.119 174.671 176.117 -0.546 0.000 0.989 67 I CA -0.537 60.589 61.300 -0.290 0.000 1.188 67 I CB 1.262 39.223 38.000 -0.065 0.000 1.342 67 I HN -0.106 nan 8.210 nan 0.000 0.457 68 F N 4.007 123.994 119.950 0.062 0.000 2.551 68 F HA 0.361 4.888 4.527 0.000 0.000 0.316 68 F C -0.097 175.715 175.800 0.021 0.000 1.089 68 F CA -0.764 57.262 58.000 0.043 0.000 0.915 68 F CB 1.528 40.533 39.000 0.008 0.000 1.186 68 F HN 0.290 nan 8.300 nan 0.000 0.456 69 C N 4.816 124.275 119.300 0.266 0.000 2.256 69 C HA 0.317 4.777 4.460 0.000 0.000 0.333 69 C C 1.761 176.808 174.990 0.094 0.000 1.183 69 C CA -0.639 58.492 59.018 0.187 0.000 1.692 69 C CB -1.058 26.855 27.740 0.288 0.000 2.274 69 C HN 0.670 nan 8.230 nan 0.000 0.509 70 I N 2.432 122.992 120.570 -0.017 0.000 2.235 70 I HA 0.003 4.173 4.170 0.000 0.000 0.241 70 I C 1.520 177.628 176.117 -0.016 0.000 1.085 70 I CA 1.437 62.727 61.300 -0.018 0.000 1.378 70 I CB -0.815 37.152 38.000 -0.054 0.000 1.076 70 I HN 0.762 nan 8.210 nan 0.000 0.415 71 S N -0.878 114.810 115.700 -0.021 0.000 2.638 71 S HA 0.424 4.894 4.470 0.000 0.000 0.274 71 S C 0.614 175.244 174.600 0.049 0.000 1.157 71 S CA -0.708 57.495 58.200 0.006 0.000 0.826 71 S CB 2.339 65.524 63.200 -0.025 0.000 1.139 71 S HN 0.052 nan 8.310 nan 0.000 0.474 72 R N 0.699 121.238 120.500 0.065 0.000 2.154 72 R HA -0.105 4.235 4.340 0.000 0.000 0.248 72 R C 1.909 178.281 176.300 0.120 0.000 1.155 72 R CA 3.020 59.177 56.100 0.095 0.000 0.979 72 R CB -1.194 29.150 30.300 0.074 0.000 0.869 72 R HN 0.908 nan 8.270 nan 0.000 0.452 73 T N -3.423 111.179 114.554 0.080 0.000 3.000 73 T HA 0.329 4.679 4.350 0.000 0.000 0.248 73 T C 0.895 175.622 174.700 0.045 0.000 1.034 73 T CA -0.153 62.000 62.100 0.088 0.000 1.060 73 T CB 0.154 69.056 68.868 0.058 0.000 0.983 73 T HN 0.049 nan 8.240 nan 0.000 0.482 74 I N 2.090 122.631 120.570 -0.048 0.000 2.385 74 I HA 0.620 4.790 4.170 0.000 0.000 0.294 74 I C 0.477 176.347 176.117 -0.412 0.000 0.988 74 I CA -0.993 60.213 61.300 -0.156 0.000 1.265 74 I CB 1.543 39.455 38.000 -0.146 0.000 1.388 74 I HN 0.287 nan 8.210 nan 0.000 0.480 75 G N 6.390 114.752 108.800 -0.730 0.000 2.482 75 G HA2 0.722 4.682 3.960 0.000 0.000 0.317 75 G HA3 0.722 4.682 3.960 0.000 0.000 0.317 75 G C -1.190 173.429 174.900 -0.468 0.000 1.241 75 G CA -0.607 43.624 45.100 -1.449 0.000 0.967 75 G HN 0.565 nan 8.290 nan 0.000 0.482 76 M N 2.482 121.949 119.600 -0.222 0.000 2.386 76 M HA 0.664 5.144 4.480 0.000 0.000 0.293 76 M C -1.841 174.483 176.300 0.040 0.000 1.120 76 M CA -0.952 54.332 55.300 -0.026 0.000 0.909 76 M CB 2.420 35.102 32.600 0.138 0.000 1.661 76 M HN 0.533 nan 8.290 nan 0.000 0.452 77 V N 5.473 125.367 119.914 -0.034 0.000 2.495 77 V HA 0.744 4.864 4.120 0.000 0.000 0.298 77 V C -1.453 174.653 176.094 0.020 0.000 1.031 77 V CA -0.366 61.953 62.300 0.033 0.000 0.871 77 V CB 2.051 33.876 31.823 0.003 0.000 0.988 77 V HN 0.751 nan 8.190 nan 0.000 0.432 78 V N 5.985 125.994 119.914 0.158 0.000 2.459 78 V HA 0.495 4.615 4.120 0.000 0.000 0.295 78 V C -0.164 176.017 176.094 0.145 0.000 1.029 78 V CA -0.629 61.766 62.300 0.159 0.000 0.874 78 V CB 1.769 33.773 31.823 0.302 0.000 0.985 78 V HN 0.974 nan 8.190 nan 0.000 0.438 79 N N 3.132 121.861 118.700 0.049 0.000 2.558 79 N HA 0.728 5.468 4.740 0.000 0.000 0.242 79 N C 0.065 175.594 175.510 0.031 0.000 0.979 79 N CA -0.026 53.021 53.050 -0.005 0.000 0.931 79 N CB 1.587 40.056 38.487 -0.030 0.000 1.122 79 N HN 1.062 nan 8.380 nan 0.000 0.508 80 G N 1.836 110.678 108.800 0.069 0.000 2.313 80 G HA2 0.179 4.139 3.960 0.000 0.000 0.296 80 G HA3 0.179 4.139 3.960 0.000 0.000 0.296 80 G C -3.280 171.738 174.900 0.196 0.000 1.356 80 G CA -0.800 44.357 45.100 0.095 0.000 0.833 80 G HN 0.126 nan 8.290 nan 0.000 0.552 81 P HA 0.337 nan 4.420 nan 0.000 0.272 81 P C 0.944 178.374 177.300 0.216 0.000 1.230 81 P CA -0.563 62.653 63.100 0.194 0.000 0.788 81 P CB 1.004 32.766 31.700 0.103 0.000 0.949 82 I N 4.249 124.927 120.570 0.180 0.000 2.163 82 I HA -0.104 4.066 4.170 0.000 0.000 0.240 82 I C -0.851 175.279 176.117 0.022 0.000 1.081 82 I CA 1.503 62.823 61.300 0.034 0.000 1.353 82 I CB -1.507 36.437 38.000 -0.094 0.000 1.054 82 I HN 0.438 nan 8.210 nan 0.000 0.407 83 P HA -0.170 nan 4.420 nan 0.000 0.216 83 P C 0.874 178.166 177.300 -0.013 0.000 1.150 83 P CA 1.731 64.830 63.100 -0.003 0.000 0.837 83 P CB -0.103 31.596 31.700 -0.001 0.000 0.786 84 D N -0.520 119.883 120.400 0.006 0.000 2.234 84 D HA 0.017 4.657 4.640 0.000 0.000 0.205 84 D C 2.156 178.448 176.300 -0.013 0.000 0.962 84 D CA 1.029 55.024 54.000 -0.007 0.000 0.855 84 D CB -0.530 40.275 40.800 0.008 0.000 0.951 84 D HN 0.087 nan 8.370 nan 0.000 0.500 85 A N 0.614 123.443 122.820 0.015 0.000 1.872 85 A HA -0.130 4.190 4.320 0.000 0.000 0.214 85 A C 2.123 179.593 177.584 -0.191 0.000 1.187 85 A CA 1.037 53.079 52.037 0.008 0.000 0.614 85 A CB -0.314 18.791 19.000 0.176 0.000 0.826 85 A HN 0.076 nan 8.150 nan 0.000 0.442 86 R N -0.503 119.889 120.500 -0.180 0.000 2.081 86 R HA -0.155 4.185 4.340 0.000 0.000 0.235 86 R C 2.188 178.344 176.300 -0.239 0.000 1.131 86 R CA 1.569 57.487 56.100 -0.305 0.000 0.960 86 R CB -0.511 29.716 30.300 -0.121 0.000 0.856 86 R HN 0.784 nan 8.270 nan 0.000 0.436 87 N N 0.401 119.018 118.700 -0.138 0.000 2.149 87 N HA -0.184 4.556 4.740 0.000 0.000 0.188 87 N C 1.624 177.071 175.510 -0.105 0.000 1.019 87 N CA 1.245 54.234 53.050 -0.103 0.000 0.857 87 N CB 0.009 38.452 38.487 -0.074 0.000 0.997 87 N HN 0.242 nan 8.380 nan 0.000 0.426 88 A N 0.004 122.755 122.820 -0.116 0.000 2.016 88 A HA 0.244 4.564 4.320 0.000 0.000 0.217 88 A C 2.256 179.763 177.584 -0.129 0.000 1.162 88 A CA 1.123 53.114 52.037 -0.077 0.000 0.662 88 A CB -0.735 18.245 19.000 -0.034 0.000 0.812 88 A HN 0.466 nan 8.150 nan 0.000 0.450 89 A N -0.012 122.628 122.820 -0.300 0.000 1.841 89 A HA -0.009 4.311 4.320 0.000 0.000 0.214 89 A C 2.065 179.524 177.584 -0.209 0.000 1.195 89 A CA 1.658 53.468 52.037 -0.379 0.000 0.611 89 A CB -0.817 17.629 19.000 -0.924 0.000 0.835 89 A HN 0.621 nan 8.150 nan 0.000 0.443 90 L N 0.002 121.109 121.223 -0.194 0.000 1.997 90 L HA -0.232 4.108 4.340 0.000 0.000 0.216 90 L C 2.445 179.266 176.870 -0.082 0.000 1.074 90 L CA 2.785 57.556 54.840 -0.114 0.000 0.763 90 L CB -0.819 41.183 42.059 -0.095 0.000 0.890 90 L HN 0.468 nan 8.230 nan 0.000 0.434 91 R N -0.360 120.096 120.500 -0.074 0.000 2.096 91 R HA -0.076 4.264 4.340 0.000 0.000 0.235 91 R C 2.136 178.398 176.300 -0.063 0.000 1.127 91 R CA 1.567 57.637 56.100 -0.051 0.000 0.968 91 R CB -0.735 29.549 30.300 -0.027 0.000 0.861 91 R HN 0.521 nan 8.270 nan 0.000 0.440 92 A N 0.623 123.400 122.820 -0.072 0.000 1.902 92 A HA -0.167 4.153 4.320 0.000 0.000 0.217 92 A C 1.941 179.467 177.584 -0.098 0.000 1.181 92 A CA 1.731 53.709 52.037 -0.098 0.000 0.623 92 A CB -0.399 18.567 19.000 -0.056 0.000 0.818 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 K N -0.233 120.123 120.400 -0.073 0.000 1.991 93 K HA -0.088 4.232 4.320 0.000 0.000 0.212 93 K C 2.369 178.942 176.600 -0.046 0.000 1.049 93 K CA 1.252 57.507 56.287 -0.054 0.000 0.932 93 K CB -0.446 32.029 32.500 -0.041 0.000 0.717 93 K HN 0.411 nan 8.250 nan 0.000 0.441 94 A N 1.960 124.752 122.820 -0.045 0.000 1.927 94 A HA -0.254 4.066 4.320 0.000 0.000 0.220 94 A C 2.016 179.585 177.584 -0.026 0.000 1.185 94 A CA 1.828 53.844 52.037 -0.036 0.000 0.639 94 A CB -0.437 18.541 19.000 -0.037 0.000 0.820 94 A HN 0.254 nan 8.150 nan 0.000 0.451 95 E N -0.369 119.807 120.200 -0.040 0.000 2.106 95 E HA -0.098 4.252 4.350 0.000 0.000 0.192 95 E C 2.363 178.959 176.600 -0.006 0.000 0.984 95 E CA 1.160 57.543 56.400 -0.028 0.000 0.806 95 E CB -0.562 29.090 29.700 -0.081 0.000 0.750 95 E HN 0.611 nan 8.360 nan 0.000 0.458 96 A N 1.559 124.347 122.820 -0.053 0.000 1.930 96 A HA -0.044 4.276 4.320 0.000 0.000 0.217 96 A C 2.413 180.028 177.584 0.051 0.000 1.175 96 A CA 1.853 53.864 52.037 -0.043 0.000 0.627 96 A CB -0.477 18.466 19.000 -0.095 0.000 0.815 96 A HN 0.261 nan 8.150 nan 0.000 0.443 97 A N -0.134 122.706 122.820 0.033 0.000 1.855 97 A HA -0.182 4.138 4.320 0.000 0.000 0.215 97 A C 2.027 179.662 177.584 0.085 0.000 1.191 97 A CA 1.833 53.899 52.037 0.048 0.000 0.613 97 A CB -0.686 18.320 19.000 0.009 0.000 0.829 97 A HN 0.651 nan 8.150 nan 0.000 0.442 98 E N -1.329 118.911 120.200 0.067 0.000 2.130 98 E HA -0.242 4.108 4.350 0.000 0.000 0.196 98 E C 1.732 178.430 176.600 0.164 0.000 0.998 98 E CA 1.496 57.948 56.400 0.087 0.000 0.806 98 E CB -0.301 29.430 29.700 0.052 0.000 0.738 98 E HN 0.596 nan 8.360 nan 0.000 0.459 99 F N 1.100 121.080 119.950 0.049 0.000 2.134 99 F HA -0.144 4.383 4.527 0.000 0.000 0.299 99 F C 2.439 178.280 175.800 0.067 0.000 1.097 99 F CA 1.731 59.795 58.000 0.107 0.000 1.264 99 F CB -0.102 38.870 39.000 -0.047 0.000 1.001 99 F HN -0.049 nan 8.300 nan 0.000 0.479 100 R N -0.225 120.380 120.500 0.176 0.000 2.073 100 R HA -0.245 4.095 4.340 0.000 0.000 0.234 100 R C 2.195 178.488 176.300 -0.012 0.000 1.134 100 R CA 2.247 58.388 56.100 0.069 0.000 0.952 100 R CB -1.684 28.682 30.300 0.110 0.000 0.850 100 R HN 0.503 nan 8.270 nan 0.000 0.433 101 Y N 0.968 121.215 120.300 -0.088 0.000 2.128 101 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 101 Y C 1.595 177.365 175.900 -0.218 0.000 1.154 101 Y CA 2.204 60.233 58.100 -0.118 0.000 1.149 101 Y CB 0.001 38.406 38.460 -0.092 0.000 0.976 101 Y HN 0.059 nan 8.280 nan 0.000 0.505 102 K N -1.420 118.797 120.400 -0.305 0.000 2.116 102 K HA -0.093 4.227 4.320 0.000 0.000 0.203 102 K C 1.223 177.276 176.600 -0.910 0.000 1.052 102 K CA 1.508 57.382 56.287 -0.687 0.000 0.952 102 K CB -0.161 31.832 32.500 -0.844 0.000 0.729 102 K HN 0.377 nan 8.250 nan 0.000 0.446 103 Y N -0.936 119.091 120.300 -0.456 0.000 2.442 103 Y HA 0.230 4.780 4.550 0.000 0.000 0.250 103 Y C 1.419 177.220 175.900 -0.166 0.000 1.113 103 Y CA 0.163 58.006 58.100 -0.429 0.000 1.273 103 Y CB 1.003 38.932 38.460 -0.885 0.000 1.138 103 Y HN 0.205 nan 8.280 nan 0.000 0.522 104 G N 0.064 108.821 108.800 -0.072 0.000 2.179 104 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 104 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 104 G C -0.136 174.893 174.900 0.217 0.000 0.977 104 G CA 0.451 45.584 45.100 0.055 0.000 0.641 104 G HN 0.557 nan 8.290 nan 0.000 0.533 105 Y N -1.225 119.110 120.300 0.058 0.000 2.615 105 Y HA 0.718 5.268 4.550 0.000 0.000 0.341 105 Y C -0.498 175.553 175.900 0.250 0.000 1.089 105 Y CA -1.718 56.459 58.100 0.129 0.000 1.049 105 Y CB 0.806 39.343 38.460 0.128 0.000 1.296 105 Y HN -0.019 nan 8.280 nan 0.000 0.470 106 D N 2.853 123.406 120.400 0.255 0.000 2.424 106 D HA 0.055 4.695 4.640 0.000 0.000 0.244 106 D C -0.270 176.050 176.300 0.032 0.000 1.134 106 D CA 0.276 54.359 54.000 0.138 0.000 0.881 106 D CB 1.201 42.066 40.800 0.109 0.000 1.191 106 D HN 0.744 nan 8.370 nan 0.000 0.445 107 M N 3.216 122.729 119.600 -0.145 0.000 2.269 107 M HA 0.104 4.585 4.480 0.000 0.000 0.350 107 M C -2.327 173.688 176.300 -0.475 0.000 1.429 107 M CA -0.739 54.101 55.300 -0.767 0.000 1.063 107 M CB 0.645 32.724 32.600 -0.868 0.000 1.841 107 M HN 0.007 nan 8.290 nan 0.000 0.455 108 P HA 0.073 nan 4.420 nan 0.000 0.274 108 P C 0.074 177.159 177.300 -0.358 0.000 1.237 108 P CA -0.537 62.397 63.100 -0.276 0.000 0.793 108 P CB 0.737 32.312 31.700 -0.208 0.000 0.977 109 C N 1.865 121.006 119.300 -0.265 0.000 2.413 109 C HA -0.181 4.279 4.460 0.000 0.000 0.278 109 C C 2.362 177.076 174.990 -0.460 0.000 1.224 109 C CA 2.060 60.917 59.018 -0.268 0.000 1.732 109 C CB -1.636 26.062 27.740 -0.070 0.000 2.050 109 C HN 0.741 nan 8.230 nan 0.000 0.463 110 D N 0.503 120.481 120.400 -0.703 0.000 2.149 110 D HA -0.132 4.508 4.640 0.000 0.000 0.198 110 D C 2.024 177.985 176.300 -0.566 0.000 0.990 110 D CA 1.973 55.383 54.000 -0.984 0.000 0.839 110 D CB -0.928 39.208 40.800 -1.106 0.000 0.948 110 D HN 0.441 nan 8.370 nan 0.000 0.460 111 V N 0.852 120.472 119.914 -0.490 0.000 2.358 111 V HA -0.188 3.932 4.120 0.000 0.000 0.246 111 V C 2.638 178.415 176.094 -0.528 0.000 1.047 111 V CA 1.246 63.263 62.300 -0.471 0.000 1.035 111 V CB -0.722 30.798 31.823 -0.504 0.000 0.658 111 V HN 0.148 nan 8.190 nan 0.000 0.452 112 L N 1.276 122.148 121.223 -0.584 0.000 2.046 112 L HA -0.080 4.260 4.340 0.000 0.000 0.208 112 L C 2.446 178.910 176.870 -0.677 0.000 1.077 112 L CA 2.346 56.809 54.840 -0.627 0.000 0.747 112 L CB -1.177 40.458 42.059 -0.708 0.000 0.896 112 L HN 0.206 nan 8.230 nan 0.000 0.432 113 A N -0.001 122.422 122.820 -0.662 0.000 1.841 113 A HA -0.331 3.989 4.320 0.000 0.000 0.216 113 A C 2.462 179.768 177.584 -0.463 0.000 1.199 113 A CA 2.384 54.192 52.037 -0.382 0.000 0.621 113 A CB -0.929 18.117 19.000 0.077 0.000 0.835 113 A HN 0.556 nan 8.150 nan 0.000 0.445 114 K N -0.681 119.252 120.400 -0.778 0.000 2.089 114 K HA -0.305 4.015 4.320 0.000 0.000 0.210 114 K C 2.245 178.524 176.600 -0.535 0.000 1.048 114 K CA 2.165 57.830 56.287 -1.036 0.000 0.926 114 K CB -0.189 31.807 32.500 -0.840 0.000 0.714 114 K HN 0.321 nan 8.250 nan 0.000 0.448 115 R N 0.341 120.595 120.500 -0.409 0.000 2.070 115 R HA -0.065 4.275 4.340 0.000 0.000 0.233 115 R C 2.219 178.380 176.300 -0.231 0.000 1.137 115 R CA 1.966 57.900 56.100 -0.276 0.000 0.945 115 R CB -0.359 29.791 30.300 -0.251 0.000 0.845 115 R HN 0.243 nan 8.270 nan 0.000 0.430 116 M N 0.128 119.587 119.600 -0.235 0.000 2.202 116 M HA -0.037 4.443 4.480 0.000 0.000 0.262 116 M C 2.200 178.444 176.300 -0.093 0.000 1.063 116 M CA 1.804 57.033 55.300 -0.118 0.000 1.097 116 M CB -1.238 31.353 32.600 -0.015 0.000 1.382 116 M HN 0.368 nan 8.290 nan 0.000 0.413 117 A N 0.530 123.273 122.820 -0.128 0.000 1.873 117 A HA -0.167 4.153 4.320 0.000 0.000 0.215 117 A C 2.040 179.552 177.584 -0.120 0.000 1.186 117 A CA 1.858 53.852 52.037 -0.071 0.000 0.616 117 A CB -1.089 17.884 19.000 -0.045 0.000 0.823 117 A HN 0.602 nan 8.150 nan 0.000 0.442 118 N N -0.322 118.281 118.700 -0.161 0.000 2.094 118 N HA -0.172 4.568 4.740 0.000 0.000 0.191 118 N C 1.494 176.872 175.510 -0.219 0.000 1.023 118 N CA 1.180 54.139 53.050 -0.151 0.000 0.857 118 N CB -0.191 38.214 38.487 -0.137 0.000 1.013 118 N HN 0.241 nan 8.380 nan 0.000 0.426 119 L N 0.903 121.970 121.223 -0.260 0.000 2.046 119 L HA -0.100 4.241 4.340 0.000 0.000 0.208 119 L C 2.368 178.690 176.870 -0.913 0.000 1.077 119 L CA 1.462 56.045 54.840 -0.430 0.000 0.747 119 L CB -1.269 40.642 42.059 -0.247 0.000 0.896 119 L HN 0.069 nan 8.230 nan 0.000 0.432 120 S N -0.988 114.358 115.700 -0.590 0.000 2.356 120 S HA -0.221 4.249 4.470 0.000 0.000 0.223 120 S C 1.864 176.232 174.600 -0.386 0.000 1.032 120 S CA 0.994 58.883 58.200 -0.518 0.000 1.005 120 S CB -0.204 62.900 63.200 -0.159 0.000 0.867 120 S HN 0.457 nan 8.310 nan 0.000 0.449 121 Q N 1.078 120.741 119.800 -0.229 0.000 2.173 121 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 121 Q C 1.980 177.882 176.000 -0.163 0.000 0.989 121 Q CA 1.536 57.266 55.803 -0.122 0.000 0.872 121 Q CB -0.517 28.184 28.738 -0.062 0.000 0.909 121 Q HN 0.591 nan 8.270 nan 0.000 0.420 122 I N 0.099 120.500 120.570 -0.282 0.000 2.286 122 I HA -0.288 3.882 4.170 0.000 0.000 0.248 122 I C 1.736 177.818 176.117 -0.057 0.000 1.115 122 I CA 0.967 62.157 61.300 -0.183 0.000 1.392 122 I CB -0.389 37.509 38.000 -0.170 0.000 1.065 122 I HN 0.157 nan 8.210 nan 0.000 0.418 123 Y N -0.029 120.222 120.300 -0.081 0.000 2.421 123 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 123 Y C 2.742 178.591 175.900 -0.085 0.000 1.136 123 Y CA 0.542 58.574 58.100 -0.114 0.000 1.255 123 Y CB -1.857 36.536 38.460 -0.111 0.000 0.991 123 Y HN 0.080 nan 8.280 nan 0.000 0.552 124 T N -0.559 114.017 114.554 0.037 0.000 2.995 124 T HA -0.144 4.206 4.350 0.000 0.000 0.269 124 T C 1.788 176.458 174.700 -0.050 0.000 1.091 124 T CA 1.335 63.433 62.100 -0.003 0.000 1.128 124 T CB 0.002 68.865 68.868 -0.008 0.000 0.891 124 T HN 0.419 nan 8.240 nan 0.000 0.492 125 Q N -0.399 119.378 119.800 -0.038 0.000 2.316 125 Q HA 0.199 4.539 4.340 0.000 0.000 0.235 125 Q C 0.116 176.106 176.000 -0.017 0.000 0.863 125 Q CA -0.069 55.700 55.803 -0.057 0.000 0.939 125 Q CB 0.676 29.390 28.738 -0.040 0.000 1.108 125 Q HN 0.238 nan 8.270 nan 0.000 0.522 126 R N -0.300 120.213 120.500 0.022 0.000 2.338 126 R HA 0.468 4.808 4.340 0.000 0.000 0.317 126 R C 0.385 176.717 176.300 0.052 0.000 0.968 126 R CA 0.255 56.400 56.100 0.074 0.000 0.849 126 R CB 1.464 31.849 30.300 0.142 0.000 1.128 126 R HN 0.101 nan 8.270 nan 0.000 0.448 127 A N 3.363 126.238 122.820 0.091 0.000 1.908 127 A HA -0.257 4.063 4.320 0.000 0.000 0.218 127 A C 1.854 179.492 177.584 0.090 0.000 1.181 127 A CA 1.606 53.688 52.037 0.074 0.000 0.627 127 A CB -0.772 18.273 19.000 0.074 0.000 0.818 127 A HN 0.924 nan 8.150 nan 0.000 0.445 128 Y N -2.153 118.142 120.300 -0.009 0.000 2.421 128 Y HA 0.192 4.742 4.550 0.000 0.000 0.292 128 Y C 0.671 176.547 175.900 -0.039 0.000 1.136 128 Y CA 0.160 58.247 58.100 -0.023 0.000 1.255 128 Y CB -0.175 38.272 38.460 -0.023 0.000 0.991 128 Y HN 0.097 nan 8.280 nan 0.000 0.552 129 M N 3.189 122.460 119.600 -0.548 0.000 2.209 129 M HA 0.279 4.759 4.480 0.000 0.000 0.355 129 M C -0.170 175.973 176.300 -0.263 0.000 1.171 129 M CA -0.705 54.263 55.300 -0.553 0.000 1.069 129 M CB 1.408 33.629 32.600 -0.632 0.000 1.622 129 M HN 0.369 nan 8.290 nan 0.000 0.459 130 R N 3.400 123.746 120.500 -0.257 0.000 2.404 130 R HA 0.685 5.025 4.340 0.000 0.000 0.291 130 R C -2.735 173.493 176.300 -0.119 0.000 1.025 130 R CA -1.308 54.714 56.100 -0.130 0.000 0.991 130 R CB 0.306 30.547 30.300 -0.098 0.000 1.053 130 R HN 0.264 nan 8.270 nan 0.000 0.479 131 P HA 0.025 nan 4.420 nan 0.000 0.271 131 P C -0.773 176.541 177.300 0.024 0.000 1.244 131 P CA -0.284 62.876 63.100 0.099 0.000 0.793 131 P CB 0.514 32.262 31.700 0.080 0.000 0.984 132 L N 0.308 121.565 121.223 0.057 0.000 2.322 132 L HA 0.475 4.815 4.340 0.000 0.000 0.279 132 L C 1.223 178.091 176.870 -0.003 0.000 1.036 132 L CA -0.507 54.338 54.840 0.009 0.000 0.807 132 L CB 1.147 43.222 42.059 0.026 0.000 1.226 132 L HN 0.456 nan 8.230 nan 0.000 0.433 133 G N 2.843 111.643 108.800 0.001 0.000 3.209 133 G HA2 0.458 4.418 3.960 0.000 0.000 0.274 133 G HA3 0.458 4.418 3.960 0.000 0.000 0.274 133 G C -0.440 174.457 174.900 -0.006 0.000 0.850 133 G CA -0.058 45.041 45.100 -0.002 0.000 1.907 133 G HN 0.403 nan 8.290 nan 0.000 0.591 134 V N -1.067 118.822 119.914 -0.041 0.000 3.147 134 V HA 0.674 4.794 4.120 0.000 0.000 0.299 134 V C -0.813 175.241 176.094 -0.068 0.000 1.302 134 V CA -1.443 60.843 62.300 -0.023 0.000 1.015 134 V CB 1.750 33.582 31.823 0.015 0.000 1.086 134 V HN 0.184 nan 8.190 nan 0.000 0.437 135 I N 2.982 123.523 120.570 -0.049 0.000 2.474 135 I HA 0.583 4.753 4.170 0.000 0.000 0.294 135 I C -0.869 175.199 176.117 -0.083 0.000 1.005 135 I CA -0.767 60.497 61.300 -0.059 0.000 1.113 135 I CB 1.998 39.983 38.000 -0.026 0.000 1.289 135 I HN 0.506 nan 8.210 nan 0.000 0.436 136 L N 5.346 126.483 121.223 -0.144 0.000 2.333 136 L HA 0.529 4.869 4.340 0.000 0.000 0.280 136 L C -0.592 175.963 176.870 -0.524 0.000 1.004 136 L CA -0.504 54.112 54.840 -0.373 0.000 0.820 136 L CB 1.834 43.609 42.059 -0.473 0.000 1.247 136 L HN 0.501 nan 8.230 nan 0.000 0.416 137 T N 2.576 116.813 114.554 -0.529 0.000 2.809 137 T HA 0.551 4.901 4.350 0.000 0.000 0.296 137 T C -0.517 173.914 174.700 -0.447 0.000 1.015 137 T CA -0.277 61.605 62.100 -0.363 0.000 0.954 137 T CB 0.329 69.094 68.868 -0.172 0.000 0.950 137 T HN 0.118 nan 8.240 nan 0.000 0.450 138 F N 2.826 122.820 119.950 0.073 0.000 2.420 138 F HA 0.632 5.159 4.527 0.000 0.000 0.342 138 F C 0.506 176.345 175.800 0.066 0.000 1.113 138 F CA -1.034 56.985 58.000 0.031 0.000 1.059 138 F CB 1.425 40.442 39.000 0.028 0.000 1.128 138 F HN 0.342 nan 8.300 nan 0.000 0.475 139 V N 0.180 120.194 119.914 0.166 0.000 3.040 139 V HA 0.984 5.104 4.120 0.000 0.000 0.312 139 V C -0.577 175.574 176.094 0.096 0.000 1.115 139 V CA -0.669 61.715 62.300 0.140 0.000 0.998 139 V CB 1.504 33.398 31.823 0.119 0.000 1.042 139 V HN 0.945 nan 8.190 nan 0.000 0.433 140 S N 1.066 116.841 115.700 0.125 0.000 2.683 140 S HA 0.592 5.062 4.470 0.000 0.000 0.264 140 S C -1.483 173.184 174.600 0.112 0.000 1.066 140 S CA -0.270 57.997 58.200 0.112 0.000 0.846 140 S CB 1.270 64.506 63.200 0.060 0.000 1.114 140 S HN 1.730 nan 8.310 nan 0.000 0.476 141 V N 2.173 122.146 119.914 0.100 0.000 2.289 141 V HA 0.409 4.529 4.120 0.000 0.000 0.272 141 V C 0.446 176.585 176.094 0.074 0.000 1.026 141 V CA -0.339 62.014 62.300 0.088 0.000 0.807 141 V CB 0.024 31.899 31.823 0.087 0.000 1.044 141 V HN 0.961 nan 8.190 nan 0.000 0.443 142 D N 2.563 123.004 120.400 0.068 0.000 2.002 142 D HA -0.073 4.567 4.640 0.000 0.000 0.260 142 D C 1.651 177.981 176.300 0.051 0.000 1.159 142 D CA 0.850 54.881 54.000 0.051 0.000 0.961 142 D CB 0.332 41.157 40.800 0.042 0.000 1.222 142 D HN 0.647 nan 8.370 nan 0.000 0.500 143 E N -1.763 118.455 120.200 0.029 0.000 2.718 143 E HA -0.299 4.051 4.350 0.000 0.000 0.279 143 E C 1.455 178.070 176.600 0.025 0.000 1.292 143 E CA 1.498 57.909 56.400 0.018 0.000 1.028 143 E CB -0.218 29.485 29.700 0.005 0.000 0.825 143 E HN 0.396 nan 8.360 nan 0.000 0.392 144 L N -1.922 119.324 121.223 0.037 0.000 2.781 144 L HA 0.317 4.657 4.340 0.000 0.000 0.245 144 L C 1.011 177.917 176.870 0.060 0.000 1.118 144 L CA 0.114 54.985 54.840 0.051 0.000 0.918 144 L CB 0.931 43.032 42.059 0.070 0.000 1.246 144 L HN 0.330 nan 8.230 nan 0.000 0.526 145 G N 0.556 109.391 108.800 0.059 0.000 2.610 145 G HA2 -0.151 3.809 3.960 0.000 0.000 0.304 145 G HA3 -0.151 3.809 3.960 0.000 0.000 0.304 145 G C -2.902 172.043 174.900 0.075 0.000 1.309 145 G CA -1.179 43.957 45.100 0.059 0.000 0.906 145 G HN -0.111 nan 8.290 nan 0.000 0.521 146 P HA 0.410 nan 4.420 nan 0.000 0.266 146 P C -0.252 177.111 177.300 0.105 0.000 1.195 146 P CA 0.464 63.613 63.100 0.081 0.000 0.768 146 P CB 0.960 32.696 31.700 0.060 0.000 0.838 147 S N 1.793 117.577 115.700 0.140 0.000 2.564 147 S HA 0.712 5.183 4.470 0.000 0.000 0.274 147 S C -0.738 173.993 174.600 0.218 0.000 1.124 147 S CA -0.499 57.830 58.200 0.216 0.000 0.869 147 S CB 1.074 64.482 63.200 0.346 0.000 1.105 147 S HN 0.236 nan 8.310 nan 0.000 0.472 148 I N 2.186 122.872 120.570 0.194 0.000 2.571 148 I HA 0.359 4.529 4.170 0.000 0.000 0.286 148 I C -1.893 174.265 176.117 0.067 0.000 1.134 148 I CA -0.443 60.958 61.300 0.167 0.000 1.052 148 I CB 1.437 39.490 38.000 0.088 0.000 1.237 148 I HN 0.571 nan 8.210 nan 0.000 0.435 149 Y N 4.682 125.127 120.300 0.241 0.000 2.391 149 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 149 Y C -0.159 175.919 175.900 0.296 0.000 0.965 149 Y CA -0.686 57.596 58.100 0.303 0.000 1.067 149 Y CB 2.501 41.145 38.460 0.306 0.000 1.199 149 Y HN 0.383 nan 8.280 nan 0.000 0.450 150 K N 1.658 122.303 120.400 0.408 0.000 2.371 150 K HA 0.666 4.986 4.320 0.000 0.000 0.251 150 K C -0.981 175.801 176.600 0.304 0.000 0.934 150 K CA -0.622 55.816 56.287 0.251 0.000 0.798 150 K CB 1.651 34.248 32.500 0.161 0.000 1.204 150 K HN 0.756 nan 8.250 nan 0.000 0.427 151 T N -0.434 114.246 114.554 0.209 0.000 2.916 151 T HA 0.610 4.960 4.350 0.000 0.000 0.292 151 T C -0.998 173.781 174.700 0.131 0.000 1.055 151 T CA -0.807 61.434 62.100 0.234 0.000 1.009 151 T CB 1.649 70.668 68.868 0.251 0.000 1.118 151 T HN 0.632 nan 8.240 nan 0.000 0.497 152 D N 0.189 120.665 120.400 0.126 0.000 2.592 152 D HA 0.508 5.149 4.640 0.000 0.000 0.263 152 D C -2.435 173.772 176.300 -0.154 0.000 1.132 152 D CA -2.146 51.815 54.000 -0.065 0.000 0.996 152 D CB 0.551 41.344 40.800 -0.013 0.000 1.442 152 D HN 0.232 nan 8.370 nan 0.000 0.486 153 P HA -0.010 nan 4.420 nan 0.000 0.223 153 P C 0.867 178.118 177.300 -0.081 0.000 1.144 153 P CA 1.776 64.709 63.100 -0.277 0.000 0.783 153 P CB 0.068 31.504 31.700 -0.439 0.000 0.771 154 A N -1.027 121.812 122.820 0.031 0.000 2.169 154 A HA 0.394 4.714 4.320 0.000 0.000 0.212 154 A C 1.648 179.328 177.584 0.159 0.000 1.153 154 A CA 0.883 53.045 52.037 0.209 0.000 0.756 154 A CB -1.094 18.140 19.000 0.390 0.000 0.813 154 A HN 0.239 nan 8.150 nan 0.000 0.471 155 G N -2.307 106.573 108.800 0.133 0.000 2.132 155 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 155 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 155 G C -0.079 174.966 174.900 0.243 0.000 1.000 155 G CA 0.245 45.417 45.100 0.120 0.000 0.693 155 G HN 0.862 nan 8.290 nan 0.000 0.515 156 Y N 0.709 121.109 120.300 0.167 0.000 2.352 156 Y HA 0.682 5.232 4.550 0.000 0.000 0.326 156 Y C 0.028 176.090 175.900 0.270 0.000 1.166 156 Y CA -1.027 57.188 58.100 0.192 0.000 1.182 156 Y CB 0.977 39.534 38.460 0.161 0.000 1.216 156 Y HN 0.719 nan 8.280 nan 0.000 0.474 157 Y N 3.690 123.700 120.300 -0.484 0.000 2.552 157 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 157 Y C -2.206 173.394 175.900 -0.500 0.000 1.094 157 Y CA -1.449 56.492 58.100 -0.265 0.000 1.028 157 Y CB 0.940 39.385 38.460 -0.026 0.000 1.321 157 Y HN 0.698 nan 8.280 nan 0.000 0.456 158 V N 1.279 120.919 119.914 -0.455 0.000 3.282 158 V HA 0.872 4.992 4.120 0.000 0.000 0.295 158 V C -0.673 175.114 176.094 -0.512 0.000 1.451 158 V CA -0.270 61.661 62.300 -0.615 0.000 1.062 158 V CB 2.251 33.647 31.823 -0.713 0.000 1.128 158 V HN 1.453 nan 8.190 nan 0.000 0.456 159 G N 1.311 109.670 108.800 -0.736 0.000 2.367 159 G HA2 0.648 4.608 3.960 0.000 0.000 0.314 159 G HA3 0.648 4.608 3.960 0.000 0.000 0.314 159 G C -1.791 172.678 174.900 -0.718 0.000 1.130 159 G CA -0.193 44.310 45.100 -0.994 0.000 0.864 159 G HN 0.570 nan 8.290 nan 0.000 0.486 160 Y N 0.107 120.205 120.300 -0.337 0.000 2.524 160 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 160 Y C 1.413 177.245 175.900 -0.113 0.000 1.012 160 Y CA -0.942 57.062 58.100 -0.161 0.000 1.068 160 Y CB 2.735 41.134 38.460 -0.101 0.000 1.249 160 Y HN 0.512 nan 8.280 nan 0.000 0.468 161 K N 1.483 121.942 120.400 0.097 0.000 2.155 161 K HA 0.331 4.651 4.320 0.000 0.000 0.203 161 K C -0.006 176.628 176.600 0.056 0.000 1.052 161 K CA 1.091 57.406 56.287 0.046 0.000 0.948 161 K CB 0.220 32.742 32.500 0.036 0.000 0.728 161 K HN 0.658 nan 8.250 nan 0.000 0.448 162 A N -0.350 122.530 122.820 0.100 0.000 2.567 162 A HA 0.526 4.846 4.320 0.000 0.000 0.291 162 A C -1.028 176.568 177.584 0.020 0.000 1.048 162 A CA -0.625 51.443 52.037 0.050 0.000 0.661 162 A CB 1.686 20.712 19.000 0.043 0.000 1.288 162 A HN -0.065 nan 8.150 nan 0.000 0.424 163 T N -1.268 113.234 114.554 -0.087 0.000 2.718 163 T HA 0.855 5.205 4.350 0.000 0.000 0.306 163 T C -1.409 173.197 174.700 -0.157 0.000 1.485 163 T CA 0.482 62.434 62.100 -0.247 0.000 0.997 163 T CB 1.488 69.899 68.868 -0.762 0.000 1.504 163 T HN 2.490 nan 8.240 nan 0.000 0.497 164 A N 1.020 123.742 122.820 -0.162 0.000 2.587 164 A HA 0.884 5.204 4.320 0.000 0.000 0.293 164 A C -1.014 176.515 177.584 -0.092 0.000 1.087 164 A CA -0.581 51.404 52.037 -0.086 0.000 0.692 164 A CB 1.950 20.933 19.000 -0.028 0.000 1.291 164 A HN 0.828 nan 8.150 nan 0.000 0.407 165 T N -0.403 114.115 114.554 -0.059 0.000 2.932 165 T HA 0.819 5.169 4.350 0.000 0.000 0.318 165 T C -0.060 174.624 174.700 -0.026 0.000 1.265 165 T CA 0.206 62.281 62.100 -0.041 0.000 1.036 165 T CB 1.701 70.536 68.868 -0.055 0.000 1.209 165 T HN 2.577 nan 8.240 nan 0.000 0.484 166 G N 2.206 111.001 108.800 -0.008 0.000 2.334 166 G HA2 0.161 4.122 3.960 0.000 0.000 0.315 166 G HA3 0.161 4.122 3.960 0.000 0.000 0.315 166 G C -2.691 172.212 174.900 0.005 0.000 1.284 166 G CA -0.610 44.484 45.100 -0.010 0.000 0.985 166 G HN 0.512 nan 8.290 nan 0.000 0.504 167 P HA 0.027 nan 4.420 nan 0.000 0.215 167 P C 1.165 178.470 177.300 0.008 0.000 1.153 167 P CA 1.517 64.621 63.100 0.007 0.000 0.853 167 P CB 0.033 31.734 31.700 0.001 0.000 0.788 168 K N -0.290 120.114 120.400 0.007 0.000 2.684 168 K HA 0.060 4.380 4.320 0.000 0.000 0.215 168 K C 1.695 178.301 176.600 0.010 0.000 1.073 168 K CA -0.194 56.098 56.287 0.009 0.000 1.197 168 K CB -0.103 32.404 32.500 0.012 0.000 0.955 168 K HN 0.064 nan 8.250 nan 0.000 0.473 169 Q N 1.344 121.149 119.800 0.009 0.000 2.029 169 Q HA -0.313 4.027 4.340 0.000 0.000 0.209 169 Q C 1.763 177.769 176.000 0.010 0.000 0.999 169 Q CA 2.000 57.807 55.803 0.007 0.000 0.857 169 Q CB 0.145 28.890 28.738 0.010 0.000 0.926 169 Q HN 0.324 nan 8.270 nan 0.000 0.415 170 Q N 0.433 120.240 119.800 0.011 0.000 2.135 170 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 170 Q C 1.742 177.751 176.000 0.014 0.000 0.981 170 Q CA 2.087 57.898 55.803 0.013 0.000 0.856 170 Q CB -0.081 28.662 28.738 0.009 0.000 0.902 170 Q HN 0.420 nan 8.270 nan 0.000 0.425 171 E N -0.233 119.974 120.200 0.011 0.000 2.012 171 E HA -0.159 4.192 4.350 0.000 0.000 0.197 171 E C 1.908 178.519 176.600 0.018 0.000 1.007 171 E CA 1.682 58.088 56.400 0.010 0.000 0.816 171 E CB -0.301 29.402 29.700 0.006 0.000 0.762 171 E HN 0.409 nan 8.360 nan 0.000 0.451 172 I N 0.666 121.250 120.570 0.025 0.000 2.208 172 I HA -0.315 3.855 4.170 0.000 0.000 0.245 172 I C 2.205 178.350 176.117 0.046 0.000 1.097 172 I CA 1.398 62.721 61.300 0.039 0.000 1.363 172 I CB -0.693 37.331 38.000 0.040 0.000 1.051 172 I HN 0.157 nan 8.210 nan 0.000 0.413 173 T N 0.511 115.085 114.554 0.033 0.000 2.607 173 T HA -0.228 4.122 4.350 0.000 0.000 0.267 173 T C 1.999 176.728 174.700 0.048 0.000 1.049 173 T CA 2.579 64.703 62.100 0.038 0.000 1.162 173 T CB -0.759 68.128 68.868 0.031 0.000 0.863 173 T HN 0.583 nan 8.240 nan 0.000 0.424 174 T N 1.634 116.211 114.554 0.038 0.000 2.720 174 T HA -0.201 4.149 4.350 0.000 0.000 0.268 174 T C 1.904 176.631 174.700 0.045 0.000 1.037 174 T CA 1.490 63.612 62.100 0.036 0.000 1.144 174 T CB -0.647 68.234 68.868 0.023 0.000 0.864 174 T HN 0.352 nan 8.240 nan 0.000 0.444 175 N N 1.597 120.324 118.700 0.045 0.000 2.043 175 N HA -0.091 4.649 4.740 0.000 0.000 0.193 175 N C 2.023 177.599 175.510 0.109 0.000 1.037 175 N CA 1.594 54.677 53.050 0.055 0.000 0.851 175 N CB -0.404 38.107 38.487 0.040 0.000 1.027 175 N HN 0.464 nan 8.380 nan 0.000 0.422 176 L N 1.115 122.411 121.223 0.122 0.000 2.017 176 L HA -0.145 4.195 4.340 0.000 0.000 0.208 176 L C 2.444 179.386 176.870 0.121 0.000 1.073 176 L CA 1.301 56.230 54.840 0.149 0.000 0.745 176 L CB -0.515 41.620 42.059 0.127 0.000 0.894 176 L HN 0.239 nan 8.230 nan 0.000 0.432 177 E N 0.263 120.516 120.200 0.089 0.000 2.097 177 E HA -0.213 4.137 4.350 0.000 0.000 0.196 177 E C 0.578 177.221 176.600 0.073 0.000 1.000 177 E CA 0.928 57.372 56.400 0.074 0.000 0.804 177 E CB -0.420 29.315 29.700 0.058 0.000 0.740 177 E HN 0.550 nan 8.360 nan 0.000 0.454 178 N N 1.587 120.330 118.700 0.073 0.000 2.416 178 N HA -0.023 4.718 4.740 0.000 0.000 0.291 178 N C 0.032 175.597 175.510 0.091 0.000 1.257 178 N CA 0.067 53.157 53.050 0.067 0.000 1.043 178 N CB 0.318 38.836 38.487 0.052 0.000 1.441 178 N HN 0.055 nan 8.380 nan 0.000 0.490 179 K N 1.435 121.853 120.400 0.030 0.000 2.414 179 K HA 0.180 4.500 4.320 0.000 0.000 0.204 179 K C 0.008 176.617 176.600 0.014 0.000 1.026 179 K CA -0.248 56.052 56.287 0.021 0.000 1.108 179 K CB 0.548 33.059 32.500 0.019 0.000 0.855 179 K HN 0.334 nan 8.250 nan 0.000 0.517 187 E N 2.082 121.876 120.200 -0.676 0.000 2.118 187 E HA -0.150 4.200 4.350 0.000 0.000 0.195 187 E C 2.043 178.542 176.600 -0.169 0.000 0.992 187 E CA 2.071 58.112 56.400 -0.598 0.000 0.804 187 E CB -0.002 29.214 29.700 -0.806 0.000 0.741 187 E HN -0.041 nan 8.360 nan 0.000 0.458 188 K N 0.094 120.421 120.400 -0.122 0.000 2.076 188 K HA 0.000 4.320 4.320 0.000 0.000 0.204 188 K C 2.154 178.791 176.600 0.062 0.000 1.051 188 K CA 0.595 56.872 56.287 -0.017 0.000 0.949 188 K CB -0.426 32.062 32.500 -0.020 0.000 0.726 188 K HN 0.071 nan 8.250 nan 0.000 0.443 189 V N 1.364 121.312 119.914 0.057 0.000 2.407 189 V HA -0.186 3.934 4.120 0.000 0.000 0.248 189 V C 2.469 178.646 176.094 0.139 0.000 1.055 189 V CA 1.248 63.585 62.300 0.062 0.000 1.049 189 V CB -0.431 31.411 31.823 0.031 0.000 0.662 189 V HN -0.048 nan 8.190 nan 0.000 0.455 190 V N -0.093 119.917 119.914 0.161 0.000 2.343 190 V HA -0.279 3.841 4.120 0.000 0.000 0.247 190 V C 2.386 178.575 176.094 0.158 0.000 1.051 190 V CA 2.083 64.483 62.300 0.166 0.000 1.036 190 V CB -0.627 31.320 31.823 0.206 0.000 0.654 190 V HN 0.625 nan 8.190 nan 0.000 0.451 191 E N -0.385 119.900 120.200 0.142 0.000 2.012 191 E HA -0.274 4.076 4.350 0.000 0.000 0.197 191 E C 2.062 178.790 176.600 0.213 0.000 1.007 191 E CA 1.815 58.300 56.400 0.141 0.000 0.816 191 E CB -0.371 29.391 29.700 0.103 0.000 0.762 191 E HN 0.558 nan 8.360 nan 0.000 0.451 192 F N 1.735 121.724 119.950 0.064 0.000 2.085 192 F HA -0.337 4.190 4.527 0.000 0.000 0.299 192 F C 2.125 177.979 175.800 0.090 0.000 1.096 192 F CA 1.747 59.792 58.000 0.074 0.000 1.227 192 F CB -0.593 38.389 39.000 -0.030 0.000 0.983 192 F HN -0.007 nan 8.300 nan 0.000 0.482 193 A N 1.040 124.138 122.820 0.463 0.000 1.841 193 A HA -0.196 4.124 4.320 0.000 0.000 0.216 193 A C 2.348 180.049 177.584 0.194 0.000 1.199 193 A CA 2.323 54.549 52.037 0.316 0.000 0.621 193 A CB -1.372 17.752 19.000 0.207 0.000 0.835 193 A HN 0.511 nan 8.150 nan 0.000 0.445 194 I N -0.723 119.943 120.570 0.161 0.000 2.208 194 I HA -0.256 3.914 4.170 0.000 0.000 0.245 194 I C 2.646 178.871 176.117 0.179 0.000 1.097 194 I CA 1.782 63.178 61.300 0.160 0.000 1.363 194 I CB -1.037 37.048 38.000 0.141 0.000 1.051 194 I HN 0.288 nan 8.210 nan 0.000 0.413 195 T N -0.297 114.336 114.554 0.131 0.000 2.607 195 T HA -0.254 4.096 4.350 0.000 0.000 0.267 195 T C 1.830 176.520 174.700 -0.017 0.000 1.049 195 T CA 1.670 63.801 62.100 0.053 0.000 1.162 195 T CB -0.522 68.373 68.868 0.044 0.000 0.863 195 T HN 0.441 nan 8.240 nan 0.000 0.424 196 H N -0.054 118.898 119.070 -0.196 0.000 2.456 196 H HA 0.041 4.597 4.556 0.000 0.000 0.296 196 H C 2.355 177.655 175.328 -0.046 0.000 1.079 196 H CA 1.197 57.129 56.048 -0.193 0.000 1.322 196 H CB -0.176 29.382 29.762 -0.341 0.000 1.388 196 H HN 0.316 nan 8.280 nan 0.000 0.538 197 M N 0.666 120.356 119.600 0.151 0.000 2.175 197 M HA -0.127 4.353 4.480 0.000 0.000 0.264 197 M C 1.980 178.363 176.300 0.139 0.000 1.063 197 M CA 1.310 56.719 55.300 0.182 0.000 1.119 197 M CB 0.043 32.808 32.600 0.274 0.000 1.377 197 M HN 0.146 nan 8.290 nan 0.000 0.415 198 I N 0.290 120.916 120.570 0.094 0.000 2.163 198 I HA -0.311 3.859 4.170 0.000 0.000 0.240 198 I C 1.668 177.718 176.117 -0.112 0.000 1.081 198 I CA 1.349 62.600 61.300 -0.082 0.000 1.353 198 I CB -0.739 37.208 38.000 -0.088 0.000 1.054 198 I HN 0.248 nan 8.210 nan 0.000 0.407 199 D N 1.008 121.332 120.400 -0.127 0.000 2.221 199 D HA -0.163 4.477 4.640 0.000 0.000 0.204 199 D C 2.014 178.245 176.300 -0.114 0.000 0.982 199 D CA 1.518 55.422 54.000 -0.159 0.000 0.857 199 D CB -0.054 40.579 40.800 -0.278 0.000 0.934 199 D HN 0.401 nan 8.370 nan 0.000 0.475 200 A N -0.322 122.454 122.820 -0.073 0.000 1.956 200 A HA 0.138 4.458 4.320 0.000 0.000 0.212 200 A C 2.041 179.606 177.584 -0.030 0.000 1.188 200 A CA 0.111 52.125 52.037 -0.038 0.000 0.675 200 A CB -0.184 18.815 19.000 -0.001 0.000 0.845 200 A HN 0.169 nan 8.150 nan 0.000 0.455 201 L N -0.504 120.702 121.223 -0.028 0.000 2.591 201 L HA 0.165 4.505 4.340 0.000 0.000 0.228 201 L C 1.550 178.371 176.870 -0.081 0.000 1.133 201 L CA 0.490 55.310 54.840 -0.033 0.000 0.880 201 L CB -0.253 41.807 42.059 0.001 0.000 1.033 201 L HN 0.559 nan 8.230 nan 0.000 0.450 202 G N 1.296 110.036 108.800 -0.101 0.000 2.283 202 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 202 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 202 G C 0.127 174.929 174.900 -0.163 0.000 1.029 202 G CA 0.727 45.757 45.100 -0.116 0.000 0.840 202 G HN 0.353 nan 8.290 nan 0.000 0.505 203 T N -0.980 113.419 114.554 -0.258 0.000 2.907 203 T HA 0.595 4.945 4.350 0.000 0.000 0.292 203 T C -0.396 173.961 174.700 -0.571 0.000 1.043 203 T CA -0.659 61.219 62.100 -0.371 0.000 1.003 203 T CB 2.526 71.162 68.868 -0.387 0.000 1.084 203 T HN 0.283 nan 8.240 nan 0.000 0.483 204 E N 0.619 120.547 120.200 -0.453 0.000 2.283 204 E HA 0.640 4.990 4.350 0.000 0.000 0.271 204 E C -1.456 174.863 176.600 -0.468 0.000 1.031 204 E CA -0.467 55.710 56.400 -0.372 0.000 0.868 204 E CB 0.695 30.294 29.700 -0.169 0.000 1.094 204 E HN 0.476 nan 8.360 nan 0.000 0.401 205 F N 1.058 121.005 119.950 -0.006 0.000 2.561 205 F HA 0.437 4.964 4.527 0.000 0.000 0.321 205 F C 0.430 176.231 175.800 0.002 0.000 1.065 205 F CA -0.876 57.123 58.000 -0.002 0.000 0.934 205 F CB 2.000 41.002 39.000 0.002 0.000 1.215 205 F HN 0.491 nan 8.300 nan 0.000 0.471 206 S N 0.819 116.666 115.700 0.245 0.000 2.766 206 S HA 0.351 4.821 4.470 0.000 0.000 0.307 206 S C 0.676 175.336 174.600 0.100 0.000 1.121 206 S CA -0.733 57.543 58.200 0.128 0.000 0.980 206 S CB 1.725 64.977 63.200 0.087 0.000 1.159 206 S HN 0.784 nan 8.310 nan 0.000 0.546 207 K N 0.439 120.875 120.400 0.060 0.000 2.211 207 K HA -0.006 4.314 4.320 0.000 0.000 0.203 207 K C 0.352 176.961 176.600 0.016 0.000 1.050 207 K CA 1.387 57.695 56.287 0.034 0.000 0.945 207 K CB -0.640 31.878 32.500 0.031 0.000 0.732 207 K HN 0.455 nan 8.250 nan 0.000 0.451 208 N N 1.058 119.772 118.700 0.025 0.000 2.314 208 N HA 0.006 4.746 4.740 0.000 0.000 0.200 208 N C -0.187 175.329 175.510 0.010 0.000 1.135 208 N CA 0.384 53.443 53.050 0.014 0.000 0.835 208 N CB 0.647 39.147 38.487 0.021 0.000 0.989 208 N HN 0.258 nan 8.380 nan 0.000 0.478 209 D N -0.482 119.923 120.400 0.007 0.000 2.407 209 D HA 0.185 4.826 4.640 0.000 0.000 0.208 209 D C 0.322 176.517 176.300 -0.174 0.000 1.083 209 D CA 0.174 54.171 54.000 -0.004 0.000 0.844 209 D CB 1.332 42.230 40.800 0.164 0.000 0.967 209 D HN 0.180 nan 8.370 nan 0.000 0.506 210 L N 0.205 121.315 121.223 -0.188 0.000 2.286 210 L HA 0.523 4.863 4.340 0.000 0.000 0.265 210 L C -0.377 176.408 176.870 -0.141 0.000 1.012 210 L CA -0.740 53.943 54.840 -0.261 0.000 0.818 210 L CB 2.616 44.494 42.059 -0.303 0.000 1.337 210 L HN -0.261 nan 8.230 nan 0.000 0.438 211 E N 0.545 120.662 120.200 -0.138 0.000 2.287 211 E HA 0.529 4.879 4.350 0.000 0.000 0.274 211 E C -1.959 174.585 176.600 -0.093 0.000 0.896 211 E CA -0.407 55.939 56.400 -0.090 0.000 0.788 211 E CB 2.329 31.987 29.700 -0.070 0.000 1.244 211 E HN 0.261 nan 8.360 nan 0.000 0.408 212 V N 2.115 121.976 119.914 -0.089 0.000 2.823 212 V HA 0.910 5.030 4.120 0.000 0.000 0.312 212 V C 0.206 176.201 176.094 -0.165 0.000 1.072 212 V CA -0.564 61.677 62.300 -0.097 0.000 0.937 212 V CB 2.060 33.841 31.823 -0.070 0.000 1.013 212 V HN 0.716 nan 8.190 nan 0.000 0.430 213 G N 1.480 110.165 108.800 -0.192 0.000 2.701 213 G HA2 0.682 4.642 3.960 0.000 0.000 0.300 213 G HA3 0.682 4.642 3.960 0.000 0.000 0.300 213 G C -1.640 172.989 174.900 -0.452 0.000 1.410 213 G CA -0.475 44.391 45.100 -0.390 0.000 1.014 213 G HN 0.583 nan 8.290 nan 0.000 0.509 214 V N 0.259 119.591 119.914 -0.971 0.000 2.914 214 V HA 0.901 5.021 4.120 0.000 0.000 0.314 214 V C 0.071 175.730 176.094 -0.725 0.000 1.084 214 V CA -0.871 60.954 62.300 -0.791 0.000 0.963 214 V CB 1.944 33.090 31.823 -1.127 0.000 1.025 214 V HN 1.301 nan 8.190 nan 0.000 0.432 215 A N 1.905 124.599 122.820 -0.210 0.000 2.353 215 A HA 0.860 5.180 4.320 0.000 0.000 0.299 215 A C -0.176 177.435 177.584 0.044 0.000 1.089 215 A CA -0.236 51.834 52.037 0.054 0.000 0.736 215 A CB 1.454 20.603 19.000 0.248 0.000 1.195 215 A HN 1.021 nan 8.150 nan 0.000 0.447 216 T N -0.769 113.838 114.554 0.088 0.000 2.910 216 T HA 0.615 4.965 4.350 0.000 0.000 0.287 216 T C -0.006 174.757 174.700 0.106 0.000 1.050 216 T CA -0.927 61.234 62.100 0.102 0.000 1.011 216 T CB 0.969 69.905 68.868 0.113 0.000 1.195 216 T HN 0.647 nan 8.240 nan 0.000 0.540 217 K N 1.499 121.955 120.400 0.093 0.000 2.430 217 K HA 0.098 4.418 4.320 0.000 0.000 0.280 217 K C -0.233 176.413 176.600 0.076 0.000 1.063 217 K CA 0.532 56.866 56.287 0.079 0.000 1.071 217 K CB -0.746 31.796 32.500 0.069 0.000 0.899 217 K HN 0.701 nan 8.250 nan 0.000 0.473 221 F N 4.920 124.965 119.950 0.158 0.000 2.556 221 F HA 0.743 5.270 4.527 0.000 0.000 0.314 221 F C -1.716 174.199 175.800 0.191 0.000 1.106 221 F CA -0.507 57.548 58.000 0.091 0.000 0.911 221 F CB 1.092 40.102 39.000 0.017 0.000 1.190 221 F HN 0.458 nan 8.300 nan 0.000 0.448 222 F N 1.382 120.703 119.950 -1.047 0.000 2.686 222 F HA 0.734 5.261 4.527 0.000 0.000 0.311 222 F C -1.038 174.261 175.800 -0.836 0.000 1.128 222 F CA -1.019 56.546 58.000 -0.726 0.000 0.946 222 F CB 1.338 40.092 39.000 -0.410 0.000 1.336 222 F HN 0.564 nan 8.300 nan 0.000 0.457 223 T N 0.393 114.727 114.554 -0.366 0.000 2.867 223 T HA 0.693 5.043 4.350 0.000 0.000 0.282 223 T C -0.443 174.182 174.700 -0.126 0.000 1.000 223 T CA -0.795 61.125 62.100 -0.301 0.000 1.042 223 T CB 1.377 70.172 68.868 -0.121 0.000 0.973 223 T HN 0.765 nan 8.240 nan 0.000 0.465 224 L N 2.644 123.793 121.223 -0.124 0.000 2.453 224 L HA 0.434 4.774 4.340 0.000 0.000 0.261 224 L C 1.192 178.075 176.870 0.021 0.000 1.179 224 L CA -0.907 53.936 54.840 0.005 0.000 0.813 224 L CB 0.899 42.977 42.059 0.031 0.000 1.110 224 L HN 0.958 nan 8.230 nan 0.000 0.466 225 S N 0.368 116.102 115.700 0.056 0.000 2.652 225 S HA 0.408 4.878 4.470 0.000 0.000 0.270 225 S C 0.949 175.569 174.600 0.035 0.000 1.243 225 S CA -0.264 57.960 58.200 0.040 0.000 0.999 225 S CB 1.634 64.863 63.200 0.048 0.000 0.973 225 S HN 0.690 nan 8.310 nan 0.000 0.544 226 A N 1.050 123.884 122.820 0.023 0.000 1.948 226 A HA -0.141 4.179 4.320 0.000 0.000 0.220 226 A C 2.104 179.707 177.584 0.032 0.000 1.177 226 A CA 1.591 53.641 52.037 0.021 0.000 0.636 226 A CB -0.845 18.165 19.000 0.017 0.000 0.815 226 A HN 0.854 nan 8.150 nan 0.000 0.449 227 E N 0.261 120.484 120.200 0.037 0.000 2.047 227 E HA -0.160 4.190 4.350 0.000 0.000 0.191 227 E C 1.733 178.367 176.600 0.056 0.000 0.987 227 E CA 1.453 57.878 56.400 0.042 0.000 0.799 227 E CB -0.755 28.968 29.700 0.038 0.000 0.752 227 E HN 0.817 nan 8.360 nan 0.000 0.449 228 N N 0.807 119.554 118.700 0.078 0.000 2.120 228 N HA -0.092 4.648 4.740 0.000 0.000 0.188 228 N C 2.080 177.651 175.510 0.101 0.000 1.024 228 N CA 0.915 54.035 53.050 0.116 0.000 0.852 228 N CB -0.144 38.457 38.487 0.190 0.000 1.003 228 N HN 0.080 nan 8.380 nan 0.000 0.424 229 I N 0.799 121.416 120.570 0.079 0.000 2.127 229 I HA -0.273 3.897 4.170 0.000 0.000 0.241 229 I C 2.511 178.659 176.117 0.053 0.000 1.075 229 I CA 1.164 62.500 61.300 0.059 0.000 1.334 229 I CB -0.257 37.759 38.000 0.027 0.000 1.040 229 I HN 0.167 nan 8.210 nan 0.000 0.405 230 E N 1.435 121.663 120.200 0.046 0.000 2.070 230 E HA -0.325 4.025 4.350 0.000 0.000 0.197 230 E C 1.997 178.620 176.600 0.039 0.000 1.004 230 E CA 1.936 58.361 56.400 0.042 0.000 0.805 230 E CB -0.260 29.462 29.700 0.035 0.000 0.744 230 E HN 0.412 nan 8.360 nan 0.000 0.451 231 E N -0.899 119.324 120.200 0.038 0.000 2.219 231 E HA -0.279 4.071 4.350 0.000 0.000 0.198 231 E C 1.854 178.466 176.600 0.021 0.000 0.998 231 E CA 1.064 57.479 56.400 0.025 0.000 0.818 231 E CB 0.048 29.761 29.700 0.022 0.000 0.741 231 E HN 0.019 nan 8.360 nan 0.000 0.477 232 R N -0.225 120.297 120.500 0.036 0.000 2.062 232 R HA -0.006 4.334 4.340 0.000 0.000 0.226 232 R C 2.156 178.485 176.300 0.047 0.000 1.125 232 R CA 0.527 56.651 56.100 0.040 0.000 0.966 232 R CB -0.795 29.543 30.300 0.062 0.000 0.861 232 R HN 0.158 nan 8.270 nan 0.000 0.433 233 L N -0.042 121.213 121.223 0.054 0.000 2.127 233 L HA -0.125 4.215 4.340 0.000 0.000 0.211 233 L C 2.112 179.009 176.870 0.045 0.000 1.089 233 L CA 1.388 56.266 54.840 0.062 0.000 0.757 233 L CB -0.642 41.458 42.059 0.068 0.000 0.899 233 L HN -0.028 nan 8.230 nan 0.000 0.434 234 V N -0.893 119.041 119.914 0.033 0.000 2.346 234 V HA -0.174 3.946 4.120 0.000 0.000 0.244 234 V C 2.615 178.719 176.094 0.018 0.000 1.037 234 V CA 1.304 63.617 62.300 0.022 0.000 1.029 234 V CB -0.883 30.950 31.823 0.017 0.000 0.663 234 V HN 0.467 nan 8.190 nan 0.000 0.454 235 A N 0.780 123.609 122.820 0.016 0.000 2.032 235 A HA -0.218 4.102 4.320 0.000 0.000 0.221 235 A C 2.059 179.654 177.584 0.018 0.000 1.165 235 A CA 2.320 54.363 52.037 0.010 0.000 0.645 235 A CB -0.595 18.406 19.000 0.002 0.000 0.807 235 A HN 0.736 nan 8.150 nan 0.000 0.453 236 I N -2.941 117.645 120.570 0.027 0.000 2.480 236 I HA 0.271 4.441 4.170 0.000 0.000 0.251 236 I C 1.856 177.984 176.117 0.017 0.000 1.124 236 I CA 1.067 62.385 61.300 0.029 0.000 1.444 236 I CB -0.589 37.438 38.000 0.046 0.000 1.098 236 I HN 0.074 nan 8.210 nan 0.000 0.428 237 A N 0.654 123.484 122.820 0.017 0.000 2.324 237 A HA 0.220 4.540 4.320 0.000 0.000 0.240 237 A C 0.998 178.584 177.584 0.004 0.000 1.347 237 A CA 0.306 52.348 52.037 0.008 0.000 1.036 237 A CB -1.133 17.874 19.000 0.011 0.000 0.917 237 A HN 0.661 nan 8.150 nan 0.000 0.519 238 E N -1.707 118.495 120.200 0.004 0.000 2.835 238 E HA 0.038 4.388 4.350 0.000 0.000 0.183 238 E C 0.941 177.542 176.600 0.002 0.000 0.934 238 E CA 0.071 56.472 56.400 0.002 0.000 1.324 238 E CB 0.317 30.019 29.700 0.003 0.000 1.038 238 E HN 0.684 nan 8.360 nan 0.000 0.481 239 Q N 0.049 119.850 119.800 0.002 0.000 2.527 239 Q HA 0.093 4.433 4.340 0.000 0.000 0.252 239 Q C 0.025 176.021 176.000 -0.006 0.000 0.827 239 Q CA 0.129 55.933 55.803 0.002 0.000 0.979 239 Q CB 0.925 29.669 28.738 0.010 0.000 1.248 239 Q HN 0.008 nan 8.270 nan 0.000 0.578 240 D N 0.000 120.394 120.400 -0.011 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 240 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683