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 3gpt_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX 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 0.000 177.491 177.584 -0.156 0.000 1.274 6 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 6 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 7 G N -1.071 107.540 108.800 -0.315 0.000 2.882 7 G HA2 0.152 4.112 3.960 0.000 0.000 0.206 7 G HA3 0.152 4.112 3.960 0.000 0.000 0.206 7 G C 0.756 175.446 174.900 -0.351 0.000 1.155 7 G CA 1.161 46.077 45.100 -0.307 0.000 0.800 7 G HN 0.451 nan 8.290 nan 0.000 0.524 8 Y N 1.011 121.186 120.300 -0.209 0.000 2.490 8 Y HA 0.038 4.588 4.550 0.000 0.000 0.281 8 Y C 1.995 177.829 175.900 -0.110 0.000 1.174 8 Y CA -0.389 57.529 58.100 -0.302 0.000 1.295 8 Y CB 0.180 38.538 38.460 -0.170 0.000 1.062 8 Y HN 0.371 nan 8.280 nan 0.000 0.522 9 D N -0.195 120.261 120.400 0.093 0.000 2.390 9 D HA -0.113 4.527 4.640 0.000 0.000 0.235 9 D C 1.141 177.544 176.300 0.172 0.000 1.040 9 D CA 0.498 54.576 54.000 0.130 0.000 0.923 9 D CB -0.026 40.854 40.800 0.134 0.000 0.886 9 D HN 0.328 nan 8.370 nan 0.000 0.532 10 R N -1.014 119.573 120.500 0.146 0.000 2.446 10 R HA 0.180 4.520 4.340 0.000 0.000 0.254 10 R C 1.275 177.797 176.300 0.369 0.000 0.918 10 R CA -0.136 56.088 56.100 0.207 0.000 1.069 10 R CB 0.229 30.591 30.300 0.104 0.000 1.194 10 R HN 0.423 nan 8.270 nan 0.000 0.534 11 H N 0.384 119.552 119.070 0.163 0.000 2.476 11 H HA 0.204 4.760 4.556 0.000 0.000 0.292 11 H C 1.138 176.510 175.328 0.072 0.000 1.019 11 H CA 0.319 56.444 56.048 0.128 0.000 1.330 11 H CB 0.743 30.577 29.762 0.121 0.000 1.451 11 H HN 0.044 nan 8.280 nan 0.000 0.535 12 I N -0.651 120.033 120.570 0.190 0.000 3.133 12 I HA 0.382 4.552 4.170 0.000 0.000 0.311 12 I C 0.875 177.024 176.117 0.054 0.000 1.072 12 I CA -0.947 60.410 61.300 0.094 0.000 1.015 12 I CB 2.052 40.094 38.000 0.070 0.000 1.233 12 I HN -0.044 nan 8.210 nan 0.000 0.473 13 T N -0.897 113.663 114.554 0.010 0.000 4.022 13 T HA 0.373 4.723 4.350 0.000 0.000 0.347 13 T C 0.677 175.303 174.700 -0.122 0.000 1.227 13 T CA 0.872 62.941 62.100 -0.052 0.000 0.898 13 T CB 0.371 69.204 68.868 -0.058 0.000 2.033 13 T HN 0.949 nan 8.240 nan 0.000 0.525 14 E N -0.326 119.887 120.200 0.022 0.000 3.948 14 E HA -0.224 4.127 4.350 0.000 0.000 0.200 14 E C -0.818 175.796 176.600 0.024 0.000 1.198 14 E CA 1.910 58.318 56.400 0.012 0.000 2.232 14 E CB -1.094 28.603 29.700 -0.004 0.000 1.824 14 E HN 0.575 nan 8.360 nan 0.000 0.346 15 F N -1.478 118.492 119.950 0.033 0.000 2.641 15 F HA 0.250 4.777 4.527 0.000 0.000 0.308 15 F C 0.844 176.670 175.800 0.043 0.000 1.105 15 F CA 0.067 58.078 58.000 0.018 0.000 0.964 15 F CB 1.664 40.670 39.000 0.010 0.000 1.294 15 F HN 0.186 nan 8.300 nan 0.000 0.442 16 S N 0.741 116.596 115.700 0.258 0.000 2.433 16 S HA 0.130 4.600 4.470 0.000 0.000 0.216 16 S C 1.298 175.998 174.600 0.167 0.000 1.031 16 S CA 0.286 58.618 58.200 0.220 0.000 0.931 16 S CB -0.082 63.295 63.200 0.296 0.000 0.875 16 S HN 0.634 nan 8.310 nan 0.000 0.553 17 K N 2.206 122.588 120.400 -0.030 0.000 2.361 17 K HA 0.145 4.465 4.320 0.000 0.000 0.196 17 K C 0.928 177.528 176.600 0.001 0.000 1.039 17 K CA 0.629 56.911 56.287 -0.009 0.000 1.001 17 K CB -0.137 32.358 32.500 -0.009 0.000 0.795 17 K HN 0.602 nan 8.250 nan 0.000 0.495 18 S N 1.281 116.983 115.700 0.004 0.000 3.319 18 S HA -0.216 4.254 4.470 0.000 0.000 0.183 18 S C 1.129 175.725 174.600 -0.008 0.000 0.374 18 S CA 0.432 58.601 58.200 -0.052 0.000 1.366 18 S CB -2.276 60.818 63.200 -0.177 0.000 0.664 18 S HN 0.532 nan 8.310 nan 0.000 0.243 19 G N 0.407 109.228 108.800 0.036 0.000 2.475 19 G HA2 -0.346 3.615 3.960 0.000 0.000 0.321 19 G HA3 -0.346 3.615 3.960 0.000 0.000 0.321 19 G C 0.297 175.315 174.900 0.196 0.000 0.922 19 G CA 1.094 46.221 45.100 0.044 0.000 0.843 19 G HN 0.829 nan 8.290 nan 0.000 0.511 20 R N -1.495 119.053 120.500 0.080 0.000 2.758 20 R HA 0.726 5.066 4.340 0.000 0.000 0.265 20 R C -0.024 176.170 176.300 -0.177 0.000 1.016 20 R CA -0.964 55.064 56.100 -0.120 0.000 1.040 20 R CB 1.198 31.241 30.300 -0.429 0.000 1.152 20 R HN 0.121 nan 8.270 nan 0.000 0.503 21 L N 2.891 123.954 121.223 -0.267 0.000 2.408 21 L HA 0.278 4.618 4.340 0.000 0.000 0.257 21 L C 0.012 176.708 176.870 -0.290 0.000 1.053 21 L CA -0.409 54.292 54.840 -0.231 0.000 0.922 21 L CB 0.684 42.637 42.059 -0.177 0.000 1.261 21 L HN 0.707 nan 8.230 nan 0.000 0.458 22 Y N 0.126 120.301 120.300 -0.209 0.000 2.241 22 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 22 Y C 2.452 177.942 175.900 -0.682 0.000 1.166 22 Y CA 1.243 59.034 58.100 -0.516 0.000 1.203 22 Y CB -0.021 38.110 38.460 -0.548 0.000 0.977 22 Y HN 0.567 nan 8.280 nan 0.000 0.529 23 Q N -0.465 119.227 119.800 -0.180 0.000 2.167 23 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 23 Q C 2.506 178.510 176.000 0.007 0.000 0.970 23 Q CA 1.162 56.928 55.803 -0.061 0.000 0.855 23 Q CB -0.564 28.187 28.738 0.022 0.000 0.911 23 Q HN 0.409 nan 8.270 nan 0.000 0.438 24 V N 1.006 120.922 119.914 0.002 0.000 2.453 24 V HA -0.198 3.922 4.120 0.000 0.000 0.247 24 V C 2.036 178.288 176.094 0.264 0.000 1.048 24 V CA 1.518 63.885 62.300 0.113 0.000 1.049 24 V CB -0.366 31.526 31.823 0.115 0.000 0.672 24 V HN 0.359 nan 8.190 nan 0.000 0.457 25 E N -0.527 119.749 120.200 0.127 0.000 2.047 25 E HA -0.198 4.152 4.350 0.000 0.000 0.191 25 E C 2.184 179.017 176.600 0.389 0.000 0.987 25 E CA 1.447 57.969 56.400 0.204 0.000 0.799 25 E CB -0.190 29.530 29.700 0.033 0.000 0.752 25 E HN 0.624 nan 8.360 nan 0.000 0.449 26 Y N 0.271 120.694 120.300 0.204 0.000 2.421 26 Y HA -0.006 4.544 4.550 0.000 0.000 0.292 26 Y C 2.203 178.184 175.900 0.134 0.000 1.136 26 Y CA 0.401 58.596 58.100 0.158 0.000 1.255 26 Y CB -0.923 37.617 38.460 0.133 0.000 0.991 26 Y HN 0.042 nan 8.280 nan 0.000 0.552 27 A N -0.671 122.315 122.820 0.277 0.000 1.929 27 A HA -0.099 4.221 4.320 0.000 0.000 0.216 27 A C 1.991 179.638 177.584 0.105 0.000 1.176 27 A CA 0.784 52.901 52.037 0.133 0.000 0.628 27 A CB -1.154 17.874 19.000 0.045 0.000 0.816 27 A HN 0.305 nan 8.150 nan 0.000 0.444 28 F N 0.167 120.178 119.950 0.102 0.000 2.171 28 F HA -0.140 4.387 4.527 0.000 0.000 0.300 28 F C 2.272 178.120 175.800 0.080 0.000 1.090 28 F CA 1.862 59.911 58.000 0.082 0.000 1.293 28 F CB -0.023 39.021 39.000 0.073 0.000 1.013 28 F HN 0.052 nan 8.300 nan 0.000 0.486 29 K N 0.395 120.972 120.400 0.295 0.000 2.097 29 K HA -0.083 4.238 4.320 0.000 0.000 0.206 29 K C 2.116 178.786 176.600 0.117 0.000 1.049 29 K CA 1.184 57.582 56.287 0.185 0.000 0.933 29 K CB -0.767 31.832 32.500 0.164 0.000 0.717 29 K HN 0.165 nan 8.250 nan 0.000 0.442 30 A N 0.031 122.914 122.820 0.105 0.000 2.015 30 A HA -0.147 4.174 4.320 0.000 0.000 0.219 30 A C 2.068 179.678 177.584 0.044 0.000 1.163 30 A CA 2.117 54.190 52.037 0.061 0.000 0.646 30 A CB -1.171 17.860 19.000 0.051 0.000 0.806 30 A HN 0.543 nan 8.150 nan 0.000 0.448 31 T N -1.892 112.689 114.554 0.046 0.000 2.849 31 T HA -0.135 4.215 4.350 0.000 0.000 0.270 31 T C 1.320 176.033 174.700 0.022 0.000 1.066 31 T CA 1.586 63.701 62.100 0.026 0.000 1.130 31 T CB -0.463 68.419 68.868 0.023 0.000 0.864 31 T HN 0.386 nan 8.240 nan 0.000 0.481 32 N N 1.011 119.732 118.700 0.036 0.000 2.336 32 N HA 0.058 4.798 4.740 0.000 0.000 0.189 32 N C 1.207 176.718 175.510 0.002 0.000 1.113 32 N CA 0.083 53.143 53.050 0.016 0.000 0.858 32 N CB -0.248 38.259 38.487 0.033 0.000 0.970 32 N HN 0.616 nan 8.380 nan 0.000 0.471 33 Q N 1.073 120.879 119.800 0.010 0.000 2.442 33 Q HA -0.046 4.294 4.340 0.000 0.000 0.185 33 Q C -0.375 175.621 176.000 -0.008 0.000 0.869 33 Q CA 0.612 56.420 55.803 0.008 0.000 1.064 33 Q CB -0.820 27.930 28.738 0.020 0.000 1.087 33 Q HN 0.313 nan 8.270 nan 0.000 0.532 34 N N -0.399 118.264 118.700 -0.061 0.000 3.560 34 N HA 0.053 4.793 4.740 0.000 0.000 0.139 34 N C -1.420 174.052 175.510 -0.064 0.000 0.998 34 N CA -0.213 52.811 53.050 -0.044 0.000 2.848 34 N CB 0.329 38.802 38.487 -0.023 0.000 1.325 34 N HN 0.053 nan 8.380 nan 0.000 0.781 35 I N 0.841 121.346 120.570 -0.108 0.000 2.569 35 I HA 0.440 4.610 4.170 0.000 0.000 0.296 35 I C -0.563 175.499 176.117 -0.092 0.000 1.028 35 I CA -0.658 60.566 61.300 -0.126 0.000 1.082 35 I CB 1.879 39.724 38.000 -0.258 0.000 1.264 35 I HN 0.119 nan 8.210 nan 0.000 0.429 36 N N 3.291 121.956 118.700 -0.059 0.000 2.319 36 N HA 0.559 5.299 4.740 0.000 0.000 0.305 36 N C -0.870 174.608 175.510 -0.053 0.000 1.103 36 N CA -0.316 52.712 53.050 -0.038 0.000 0.815 36 N CB 2.563 41.053 38.487 0.004 0.000 1.288 36 N HN 0.703 nan 8.380 nan 0.000 0.493 37 S N 0.143 115.815 115.700 -0.047 0.000 2.588 37 S HA 0.809 5.279 4.470 0.000 0.000 0.275 37 S C -1.087 173.488 174.600 -0.041 0.000 1.130 37 S CA -0.810 57.359 58.200 -0.051 0.000 0.855 37 S CB 1.703 64.871 63.200 -0.054 0.000 1.116 37 S HN 0.474 nan 8.310 nan 0.000 0.472 38 L N -1.137 120.065 121.223 -0.035 0.000 2.469 38 L HA 1.085 5.425 4.340 0.000 0.000 0.256 38 L C -0.907 175.948 176.870 -0.025 0.000 1.006 38 L CA -0.912 53.909 54.840 -0.030 0.000 0.832 38 L CB 1.348 43.408 42.059 0.001 0.000 1.421 38 L HN 1.219 nan 8.230 nan 0.000 0.410 39 A N 1.448 124.247 122.820 -0.035 0.000 2.449 39 A HA 0.957 5.277 4.320 0.000 0.000 0.302 39 A C -0.876 176.693 177.584 -0.025 0.000 1.048 39 A CA -0.113 51.910 52.037 -0.022 0.000 0.708 39 A CB 1.892 20.875 19.000 -0.028 0.000 1.274 39 A HN 1.935 nan 8.150 nan 0.000 0.410 40 V N -0.821 119.079 119.914 -0.024 0.000 3.078 40 V HA 0.762 4.882 4.120 0.000 0.000 0.311 40 V C -0.644 175.414 176.094 -0.061 0.000 1.138 40 V CA -1.208 61.052 62.300 -0.067 0.000 1.007 40 V CB 1.837 33.580 31.823 -0.134 0.000 1.045 40 V HN 0.908 nan 8.190 nan 0.000 0.432 41 R N 1.479 121.930 120.500 -0.081 0.000 2.346 41 R HA 0.707 5.047 4.340 0.000 0.000 0.311 41 R C 0.437 176.688 176.300 -0.081 0.000 0.983 41 R CA -0.039 56.031 56.100 -0.051 0.000 0.880 41 R CB 1.969 32.253 30.300 -0.027 0.000 1.100 41 R HN 1.113 nan 8.270 nan 0.000 0.453 42 G N 0.862 109.641 108.800 -0.035 0.000 2.531 42 G HA2 0.065 4.025 3.960 0.000 0.000 0.281 42 G HA3 0.065 4.025 3.960 0.000 0.000 0.281 42 G C 0.321 175.218 174.900 -0.005 0.000 1.382 42 G CA -0.435 44.649 45.100 -0.028 0.000 1.045 42 G HN 0.528 nan 8.290 nan 0.000 0.533 43 K N -0.867 119.541 120.400 0.014 0.000 2.103 43 K HA -0.042 4.278 4.320 0.000 0.000 0.204 43 K C 0.366 176.989 176.600 0.038 0.000 1.052 43 K CA 1.704 58.004 56.287 0.022 0.000 0.945 43 K CB 0.177 32.693 32.500 0.027 0.000 0.722 43 K HN 0.564 nan 8.250 nan 0.000 0.443 44 D N -1.016 119.419 120.400 0.058 0.000 2.996 44 D HA 0.080 4.720 4.640 0.000 0.000 0.343 44 D C -0.492 175.859 176.300 0.085 0.000 1.574 44 D CA -0.647 53.394 54.000 0.068 0.000 0.773 44 D CB -0.860 39.984 40.800 0.074 0.000 1.241 44 D HN 0.202 nan 8.370 nan 0.000 0.469 45 C N -1.810 117.536 119.300 0.077 0.000 3.332 45 C HA 0.955 5.415 4.460 0.000 0.000 0.329 45 C C -0.895 174.122 174.990 0.044 0.000 1.434 45 C CA -0.503 58.557 59.018 0.071 0.000 1.314 45 C CB 1.589 29.405 27.740 0.127 0.000 1.664 45 C HN 0.153 nan 8.230 nan 0.000 0.457 46 T N 1.192 115.759 114.554 0.023 0.000 2.991 46 T HA 0.648 4.998 4.350 0.000 0.000 0.303 46 T C -0.890 173.811 174.700 0.001 0.000 1.015 46 T CA -0.325 61.791 62.100 0.026 0.000 1.007 46 T CB 1.567 70.470 68.868 0.058 0.000 1.034 46 T HN 0.839 nan 8.240 nan 0.000 0.446 47 V N 3.416 123.334 119.914 0.006 0.000 2.628 47 V HA 0.808 4.928 4.120 0.000 0.000 0.306 47 V C -0.336 175.765 176.094 0.011 0.000 1.045 47 V CA -0.833 61.464 62.300 -0.005 0.000 0.905 47 V CB 1.949 33.791 31.823 0.033 0.000 0.997 47 V HN 0.820 nan 8.190 nan 0.000 0.436 48 V N 2.977 122.896 119.914 0.009 0.000 2.577 48 V HA 0.684 4.804 4.120 0.000 0.000 0.303 48 V C -0.964 175.125 176.094 -0.008 0.000 1.042 48 V CA -0.619 61.689 62.300 0.013 0.000 0.872 48 V CB 1.774 33.623 31.823 0.042 0.000 0.998 48 V HN 0.559 nan 8.190 nan 0.000 0.423 49 I N 3.591 124.149 120.570 -0.019 0.000 2.441 49 I HA 0.792 4.962 4.170 0.000 0.000 0.295 49 I C 0.189 176.264 176.117 -0.070 0.000 0.994 49 I CA -0.142 61.128 61.300 -0.051 0.000 1.144 49 I CB 1.680 39.649 38.000 -0.051 0.000 1.314 49 I HN 0.957 nan 8.210 nan 0.000 0.445 50 S N 5.128 120.768 115.700 -0.100 0.000 2.566 50 S HA 0.398 4.868 4.470 0.000 0.000 0.273 50 S C -0.865 173.649 174.600 -0.142 0.000 1.157 50 S CA -0.635 57.505 58.200 -0.100 0.000 0.938 50 S CB 1.287 64.454 63.200 -0.055 0.000 1.087 50 S HN 0.578 nan 8.310 nan 0.000 0.474 51 Q N 2.377 122.089 119.800 -0.147 0.000 2.361 51 Q HA 0.211 4.551 4.340 0.000 0.000 0.276 51 Q C -0.442 175.505 176.000 -0.088 0.000 1.022 51 Q CA 0.400 56.117 55.803 -0.142 0.000 0.898 51 Q CB 0.611 29.313 28.738 -0.059 0.000 1.246 51 Q HN 0.484 nan 8.270 nan 0.000 0.410 52 K N 2.296 122.663 120.400 -0.056 0.000 2.376 52 K HA 0.335 4.655 4.320 0.000 0.000 0.257 52 K C -1.376 175.235 176.600 0.018 0.000 0.939 52 K CA -0.534 55.748 56.287 -0.007 0.000 0.809 52 K CB 0.873 33.370 32.500 -0.005 0.000 1.121 52 K HN 0.342 nan 8.250 nan 0.000 0.425 53 K N 3.430 123.848 120.400 0.028 0.000 2.579 53 K HA 0.298 4.618 4.320 0.000 0.000 0.250 53 K C -1.298 175.329 176.600 0.045 0.000 0.952 53 K CA -0.855 55.453 56.287 0.035 0.000 0.857 53 K CB 2.215 34.728 32.500 0.022 0.000 1.123 53 K HN 0.231 nan 8.250 nan 0.000 0.433 54 V N 4.765 124.703 119.914 0.040 0.000 2.257 54 V HA 0.137 4.257 4.120 0.000 0.000 0.269 54 V C -0.950 175.163 176.094 0.030 0.000 1.040 54 V CA -1.092 61.231 62.300 0.038 0.000 0.813 54 V CB 0.558 32.400 31.823 0.032 0.000 1.065 54 V HN 0.767 nan 8.190 nan 0.000 0.457 55 P HA -0.047 nan 4.420 nan 0.000 0.214 55 P C 0.355 177.667 177.300 0.020 0.000 1.162 55 P CA 0.661 63.775 63.100 0.023 0.000 0.874 55 P CB 0.429 32.143 31.700 0.023 0.000 0.784 56 D N 0.531 120.943 120.400 0.020 0.000 2.383 56 D HA 0.023 4.663 4.640 0.000 0.000 0.252 56 D C 0.994 177.303 176.300 0.015 0.000 1.166 56 D CA 0.046 54.056 54.000 0.016 0.000 0.879 56 D CB 1.048 41.858 40.800 0.016 0.000 1.164 56 D HN 0.005 nan 8.370 nan 0.000 0.462 57 K N 2.932 123.339 120.400 0.012 0.000 2.365 57 K HA 0.015 4.335 4.320 0.000 0.000 0.199 57 K C 1.552 178.158 176.600 0.009 0.000 1.045 57 K CA 0.436 56.729 56.287 0.011 0.000 0.962 57 K CB 0.313 32.819 32.500 0.009 0.000 0.759 57 K HN 0.472 nan 8.250 nan 0.000 0.469 58 L N 1.171 122.399 121.223 0.009 0.000 2.599 58 L HA 0.067 4.407 4.340 0.000 0.000 0.230 58 L C 0.682 177.557 176.870 0.007 0.000 1.141 58 L CA 0.035 54.879 54.840 0.007 0.000 0.877 58 L CB -0.145 41.918 42.059 0.007 0.000 1.009 58 L HN 0.087 nan 8.230 nan 0.000 0.447 59 L N 0.026 121.255 121.223 0.009 0.000 2.395 59 L HA 0.153 4.493 4.340 0.000 0.000 0.269 59 L C 0.184 177.058 176.870 0.006 0.000 1.133 59 L CA -0.354 54.491 54.840 0.008 0.000 0.812 59 L CB 0.714 42.781 42.059 0.013 0.000 1.125 59 L HN -0.092 nan 8.230 nan 0.000 0.452 60 D N 3.284 123.686 120.400 0.003 0.000 2.441 60 D HA 0.184 4.824 4.640 0.000 0.000 0.221 60 D C -1.727 174.572 176.300 -0.000 0.000 1.156 60 D CA -2.131 51.869 54.000 0.001 0.000 0.896 60 D CB 1.441 42.239 40.800 -0.002 0.000 1.028 60 D HN 0.143 nan 8.370 nan 0.000 0.509 61 P HA -0.199 nan 4.420 nan 0.000 0.218 61 P C 1.275 178.572 177.300 -0.005 0.000 1.150 61 P CA 1.708 64.810 63.100 0.004 0.000 0.841 61 P CB 0.041 31.746 31.700 0.008 0.000 0.784 62 T N -4.705 109.844 114.554 -0.007 0.000 2.962 62 T HA -0.113 4.238 4.350 0.000 0.000 0.270 62 T C 1.512 176.195 174.700 -0.028 0.000 1.088 62 T CA 1.684 63.776 62.100 -0.015 0.000 1.127 62 T CB -1.450 67.412 68.868 -0.010 0.000 0.883 62 T HN 0.235 nan 8.240 nan 0.000 0.493 63 T N -0.716 113.821 114.554 -0.028 0.000 3.122 63 T HA 0.375 4.725 4.350 0.000 0.000 0.250 63 T C 0.297 174.959 174.700 -0.063 0.000 1.067 63 T CA -0.492 61.583 62.100 -0.042 0.000 0.966 63 T CB -0.237 68.614 68.868 -0.029 0.000 1.002 63 T HN 0.203 nan 8.240 nan 0.000 0.542 64 V N 2.172 122.055 119.914 -0.051 0.000 2.318 64 V HA 0.688 4.808 4.120 0.000 0.000 0.271 64 V C -0.086 175.966 176.094 -0.069 0.000 1.030 64 V CA -0.430 61.840 62.300 -0.051 0.000 0.844 64 V CB 0.533 32.364 31.823 0.014 0.000 1.015 64 V HN 0.511 nan 8.190 nan 0.000 0.460 65 S N 3.595 119.179 115.700 -0.195 0.000 2.570 65 S HA 0.673 5.143 4.470 0.000 0.000 0.270 65 S C -0.938 173.378 174.600 -0.473 0.000 1.149 65 S CA -0.342 57.727 58.200 -0.219 0.000 0.837 65 S CB 1.577 64.615 63.200 -0.271 0.000 1.124 65 S HN 0.500 nan 8.310 nan 0.000 0.465 66 Y N 1.577 121.711 120.300 -0.277 0.000 2.675 66 Y HA 0.532 5.082 4.550 0.000 0.000 0.248 66 Y C -0.101 175.626 175.900 -0.288 0.000 1.161 66 Y CA -0.199 57.765 58.100 -0.227 0.000 1.203 66 Y CB 0.581 39.009 38.460 -0.053 0.000 1.262 66 Y HN 0.441 nan 8.280 nan 0.000 0.544 67 I N 0.194 120.548 120.570 -0.360 0.000 2.460 67 I HA 0.379 4.549 4.170 0.000 0.000 0.298 67 I C -0.993 174.827 176.117 -0.495 0.000 0.989 67 I CA -0.454 60.724 61.300 -0.203 0.000 1.173 67 I CB 1.256 39.243 38.000 -0.022 0.000 1.338 67 I HN -0.165 nan 8.210 nan 0.000 0.456 68 F N 3.464 123.409 119.950 -0.008 0.000 2.588 68 F HA 0.390 4.917 4.527 0.000 0.000 0.310 68 F C -0.506 175.270 175.800 -0.040 0.000 1.082 68 F CA -0.723 57.269 58.000 -0.013 0.000 0.929 68 F CB 1.517 40.485 39.000 -0.053 0.000 1.254 68 F HN 0.208 nan 8.300 nan 0.000 0.455 69 C N 4.624 124.065 119.300 0.235 0.000 2.168 69 C HA 0.299 4.759 4.460 0.000 0.000 0.333 69 C C 1.915 176.965 174.990 0.100 0.000 1.106 69 C CA -0.577 58.546 59.018 0.174 0.000 1.574 69 C CB -1.279 26.626 27.740 0.276 0.000 2.055 69 C HN 0.655 nan 8.230 nan 0.000 0.473 70 I N 2.343 122.918 120.570 0.009 0.000 2.202 70 I HA -0.037 4.133 4.170 0.000 0.000 0.242 70 I C 1.539 177.671 176.117 0.024 0.000 1.091 70 I CA 1.505 62.819 61.300 0.023 0.000 1.368 70 I CB -0.820 37.198 38.000 0.029 0.000 1.058 70 I HN 0.733 nan 8.210 nan 0.000 0.410 71 S N -0.835 114.878 115.700 0.021 0.000 2.705 71 S HA 0.423 4.893 4.470 0.000 0.000 0.280 71 S C 0.611 175.259 174.600 0.079 0.000 1.174 71 S CA -0.726 57.497 58.200 0.038 0.000 0.823 71 S CB 2.313 65.519 63.200 0.009 0.000 1.162 71 S HN 0.031 nan 8.310 nan 0.000 0.487 72 R N 0.731 121.281 120.500 0.083 0.000 2.139 72 R HA -0.071 4.269 4.340 0.000 0.000 0.243 72 R C 1.904 178.287 176.300 0.139 0.000 1.145 72 R CA 2.902 59.068 56.100 0.110 0.000 0.976 72 R CB -1.191 29.161 30.300 0.086 0.000 0.866 72 R HN 0.902 nan 8.270 nan 0.000 0.449 73 T N -3.481 111.136 114.554 0.104 0.000 3.001 73 T HA 0.357 4.707 4.350 0.000 0.000 0.251 73 T C 0.726 175.478 174.700 0.086 0.000 1.040 73 T CA -0.284 61.884 62.100 0.114 0.000 0.985 73 T CB 0.150 69.064 68.868 0.077 0.000 1.011 73 T HN 0.053 nan 8.240 nan 0.000 0.509 74 I N 1.771 122.346 120.570 0.007 0.000 2.404 74 I HA 0.649 4.819 4.170 0.000 0.000 0.293 74 I C 0.399 176.269 176.117 -0.410 0.000 0.992 74 I CA -1.205 60.030 61.300 -0.108 0.000 1.149 74 I CB 1.906 39.871 38.000 -0.058 0.000 1.315 74 I HN 0.238 nan 8.210 nan 0.000 0.446 75 G N 6.040 114.339 108.800 -0.835 0.000 2.453 75 G HA2 0.738 4.698 3.960 0.000 0.000 0.323 75 G HA3 0.738 4.698 3.960 0.000 0.000 0.323 75 G C -1.174 173.364 174.900 -0.604 0.000 1.198 75 G CA -0.612 43.522 45.100 -1.611 0.000 0.959 75 G HN 0.555 nan 8.290 nan 0.000 0.482 76 M N 2.656 122.021 119.600 -0.392 0.000 2.267 76 M HA 0.592 5.072 4.480 0.000 0.000 0.289 76 M C -1.781 174.463 176.300 -0.094 0.000 1.043 76 M CA -0.859 54.258 55.300 -0.305 0.000 0.928 76 M CB 2.213 34.593 32.600 -0.366 0.000 1.613 76 M HN 0.476 nan 8.290 nan 0.000 0.450 77 V N 5.930 125.766 119.914 -0.129 0.000 2.513 77 V HA 0.742 4.862 4.120 0.000 0.000 0.299 77 V C -1.280 174.812 176.094 -0.004 0.000 1.035 77 V CA -0.363 61.941 62.300 0.006 0.000 0.889 77 V CB 2.090 33.908 31.823 -0.008 0.000 0.988 77 V HN 0.744 nan 8.190 nan 0.000 0.440 78 V N 5.746 125.748 119.914 0.146 0.000 2.513 78 V HA 0.504 4.624 4.120 0.000 0.000 0.299 78 V C -0.319 175.851 176.094 0.128 0.000 1.035 78 V CA -0.727 61.653 62.300 0.133 0.000 0.889 78 V CB 1.941 33.909 31.823 0.243 0.000 0.988 78 V HN 0.962 nan 8.190 nan 0.000 0.440 79 N N 2.990 121.713 118.700 0.038 0.000 2.558 79 N HA 0.739 5.479 4.740 0.000 0.000 0.242 79 N C 0.036 175.554 175.510 0.013 0.000 0.979 79 N CA 0.265 53.308 53.050 -0.012 0.000 0.931 79 N CB 1.588 40.059 38.487 -0.027 0.000 1.122 79 N HN 1.128 nan 8.380 nan 0.000 0.508 80 G N 1.890 110.709 108.800 0.031 0.000 2.352 80 G HA2 0.082 4.042 3.960 0.000 0.000 0.302 80 G HA3 0.082 4.042 3.960 0.000 0.000 0.302 80 G C -3.205 171.787 174.900 0.154 0.000 1.370 80 G CA -1.003 44.133 45.100 0.060 0.000 0.918 80 G HN 0.168 nan 8.290 nan 0.000 0.610 81 P HA 0.164 nan 4.420 nan 0.000 0.266 81 P C 1.035 178.453 177.300 0.197 0.000 1.193 81 P CA -0.323 62.869 63.100 0.153 0.000 0.770 81 P CB 0.700 32.445 31.700 0.076 0.000 0.836 82 I N 6.209 126.897 120.570 0.198 0.000 2.315 82 I HA -0.099 4.071 4.170 0.000 0.000 0.248 82 I C -0.891 175.243 176.117 0.028 0.000 1.117 82 I CA 1.390 62.730 61.300 0.066 0.000 1.404 82 I CB -1.328 36.633 38.000 -0.064 0.000 1.071 82 I HN 0.425 nan 8.210 nan 0.000 0.419 83 P HA -0.135 nan 4.420 nan 0.000 0.216 83 P C 1.022 178.309 177.300 -0.022 0.000 1.153 83 P CA 1.575 64.672 63.100 -0.005 0.000 0.848 83 P CB -0.106 31.591 31.700 -0.006 0.000 0.787 84 D N -0.113 120.280 120.400 -0.011 0.000 2.178 84 D HA -0.053 4.588 4.640 0.000 0.000 0.202 84 D C 2.136 178.409 176.300 -0.045 0.000 0.974 84 D CA 1.309 55.289 54.000 -0.034 0.000 0.841 84 D CB -0.680 40.106 40.800 -0.023 0.000 0.953 84 D HN 0.106 nan 8.370 nan 0.000 0.478 85 A N 0.575 123.388 122.820 -0.012 0.000 1.898 85 A HA -0.137 4.183 4.320 0.000 0.000 0.216 85 A C 2.144 179.589 177.584 -0.231 0.000 1.181 85 A CA 1.061 53.073 52.037 -0.043 0.000 0.620 85 A CB -0.302 18.777 19.000 0.131 0.000 0.819 85 A HN 0.101 nan 8.150 nan 0.000 0.442 86 R N -0.710 119.698 120.500 -0.152 0.000 2.148 86 R HA -0.090 4.250 4.340 0.000 0.000 0.223 86 R C 2.109 178.288 176.300 -0.202 0.000 1.088 86 R CA 1.295 57.264 56.100 -0.217 0.000 0.985 86 R CB -0.382 29.889 30.300 -0.049 0.000 0.880 86 R HN 0.788 nan 8.270 nan 0.000 0.451 87 N N 0.695 119.313 118.700 -0.137 0.000 2.142 87 N HA -0.156 4.584 4.740 0.000 0.000 0.186 87 N C 1.746 177.183 175.510 -0.120 0.000 1.023 87 N CA 1.284 54.269 53.050 -0.108 0.000 0.852 87 N CB -0.011 38.422 38.487 -0.090 0.000 0.998 87 N HN 0.180 nan 8.380 nan 0.000 0.424 88 A N 0.353 123.089 122.820 -0.141 0.000 1.930 88 A HA 0.075 4.395 4.320 0.000 0.000 0.217 88 A C 2.327 179.804 177.584 -0.178 0.000 1.175 88 A CA 1.584 53.551 52.037 -0.116 0.000 0.627 88 A CB -1.084 17.856 19.000 -0.099 0.000 0.815 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 A N -0.443 122.150 122.820 -0.379 0.000 1.873 89 A HA 0.000 4.320 4.320 0.000 0.000 0.215 89 A C 2.118 179.564 177.584 -0.230 0.000 1.186 89 A CA 1.667 53.421 52.037 -0.472 0.000 0.616 89 A CB -0.645 17.688 19.000 -1.111 0.000 0.823 89 A HN 0.642 nan 8.150 nan 0.000 0.442 90 L N -0.313 120.799 121.223 -0.184 0.000 2.012 90 L HA -0.137 4.203 4.340 0.000 0.000 0.210 90 L C 2.401 179.233 176.870 -0.063 0.000 1.073 90 L CA 2.482 57.264 54.840 -0.095 0.000 0.748 90 L CB -0.648 41.366 42.059 -0.075 0.000 0.891 90 L HN 0.379 nan 8.230 nan 0.000 0.431 91 R N 0.141 120.606 120.500 -0.059 0.000 2.073 91 R HA -0.069 4.271 4.340 0.000 0.000 0.234 91 R C 2.161 178.444 176.300 -0.028 0.000 1.134 91 R CA 1.786 57.868 56.100 -0.030 0.000 0.952 91 R CB -1.058 29.236 30.300 -0.010 0.000 0.850 91 R HN 0.491 nan 8.270 nan 0.000 0.433 92 A N 0.563 123.367 122.820 -0.028 0.000 1.933 92 A HA -0.167 4.153 4.320 0.000 0.000 0.218 92 A C 2.006 179.573 177.584 -0.028 0.000 1.175 92 A CA 1.773 53.800 52.037 -0.018 0.000 0.628 92 A CB -0.402 18.642 19.000 0.073 0.000 0.814 92 A HN 0.399 nan 8.150 nan 0.000 0.444 93 K N -0.387 119.998 120.400 -0.026 0.000 2.057 93 K HA -0.008 4.312 4.320 0.000 0.000 0.206 93 K C 2.332 178.925 176.600 -0.012 0.000 1.050 93 K CA 1.063 57.341 56.287 -0.015 0.000 0.935 93 K CB -0.301 32.193 32.500 -0.010 0.000 0.715 93 K HN 0.431 nan 8.250 nan 0.000 0.439 94 A N 1.719 124.530 122.820 -0.016 0.000 1.898 94 A HA -0.174 4.146 4.320 0.000 0.000 0.216 94 A C 1.956 179.540 177.584 0.000 0.000 1.181 94 A CA 1.358 53.388 52.037 -0.011 0.000 0.620 94 A CB -0.262 18.728 19.000 -0.016 0.000 0.819 94 A HN 0.160 nan 8.150 nan 0.000 0.442 95 E N 0.062 120.258 120.200 -0.006 0.000 2.051 95 E HA -0.166 4.184 4.350 0.000 0.000 0.192 95 E C 2.365 178.983 176.600 0.030 0.000 0.991 95 E CA 1.298 57.702 56.400 0.007 0.000 0.799 95 E CB -0.618 29.061 29.700 -0.034 0.000 0.748 95 E HN 0.573 nan 8.360 nan 0.000 0.449 96 A N 1.487 124.298 122.820 -0.015 0.000 1.902 96 A HA -0.086 4.234 4.320 0.000 0.000 0.217 96 A C 2.419 180.036 177.584 0.054 0.000 1.181 96 A CA 2.100 54.124 52.037 -0.020 0.000 0.623 96 A CB -0.536 18.431 19.000 -0.055 0.000 0.818 96 A HN 0.272 nan 8.150 nan 0.000 0.443 97 A N -0.503 122.343 122.820 0.043 0.000 1.898 97 A HA -0.145 4.176 4.320 0.000 0.000 0.216 97 A C 2.046 179.679 177.584 0.082 0.000 1.181 97 A CA 1.704 53.772 52.037 0.052 0.000 0.620 97 A CB -0.488 18.522 19.000 0.017 0.000 0.819 97 A HN 0.670 nan 8.150 nan 0.000 0.442 98 E N -1.280 118.966 120.200 0.076 0.000 2.072 98 E HA -0.196 4.154 4.350 0.000 0.000 0.191 98 E C 1.771 178.434 176.600 0.106 0.000 0.985 98 E CA 1.195 57.646 56.400 0.085 0.000 0.801 98 E CB -0.268 29.465 29.700 0.054 0.000 0.750 98 E HN 0.555 nan 8.360 nan 0.000 0.452 99 F N 1.784 121.733 119.950 -0.003 0.000 2.126 99 F HA -0.214 4.313 4.527 0.000 0.000 0.299 99 F C 2.454 178.228 175.800 -0.043 0.000 1.096 99 F CA 1.951 59.967 58.000 0.027 0.000 1.255 99 F CB -0.204 38.791 39.000 -0.010 0.000 0.997 99 F HN -0.036 nan 8.300 nan 0.000 0.479 100 R N -0.349 120.294 120.500 0.238 0.000 2.081 100 R HA -0.243 4.097 4.340 0.000 0.000 0.235 100 R C 2.176 178.485 176.300 0.016 0.000 1.131 100 R CA 2.147 58.323 56.100 0.127 0.000 0.960 100 R CB -1.703 28.675 30.300 0.131 0.000 0.856 100 R HN 0.481 nan 8.270 nan 0.000 0.436 101 Y N 1.018 121.262 120.300 -0.092 0.000 2.145 101 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 101 Y C 1.561 177.317 175.900 -0.240 0.000 1.145 101 Y CA 2.177 60.199 58.100 -0.130 0.000 1.148 101 Y CB -0.045 38.349 38.460 -0.109 0.000 0.981 101 Y HN 0.073 nan 8.280 nan 0.000 0.507 102 K N -1.506 118.590 120.400 -0.508 0.000 2.116 102 K HA -0.101 4.219 4.320 0.000 0.000 0.203 102 K C 1.191 177.197 176.600 -0.990 0.000 1.052 102 K CA 1.539 57.298 56.287 -0.880 0.000 0.952 102 K CB -0.195 31.655 32.500 -1.083 0.000 0.729 102 K HN 0.333 nan 8.250 nan 0.000 0.446 103 Y N -0.725 119.308 120.300 -0.445 0.000 2.467 103 Y HA 0.264 4.814 4.550 0.000 0.000 0.250 103 Y C 1.319 177.140 175.900 -0.131 0.000 1.155 103 Y CA -0.059 57.806 58.100 -0.391 0.000 1.249 103 Y CB 0.726 38.703 38.460 -0.804 0.000 1.146 103 Y HN 0.193 nan 8.280 nan 0.000 0.524 104 G N 0.245 109.016 108.800 -0.048 0.000 2.148 104 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 104 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 104 G C -0.213 174.833 174.900 0.243 0.000 0.981 104 G CA 0.610 45.756 45.100 0.077 0.000 0.670 104 G HN 0.571 nan 8.290 nan 0.000 0.528 105 Y N -1.822 118.564 120.300 0.144 0.000 2.609 105 Y HA 0.645 5.195 4.550 0.000 0.000 0.336 105 Y C -0.611 175.463 175.900 0.290 0.000 1.129 105 Y CA -1.786 56.422 58.100 0.180 0.000 1.040 105 Y CB 0.587 39.141 38.460 0.158 0.000 1.310 105 Y HN -0.011 nan 8.280 nan 0.000 0.460 106 D N 3.276 123.826 120.400 0.250 0.000 2.455 106 D HA 0.034 4.674 4.640 0.000 0.000 0.241 106 D C -0.136 176.116 176.300 -0.079 0.000 1.138 106 D CA 0.486 54.548 54.000 0.103 0.000 0.877 106 D CB 0.953 41.814 40.800 0.102 0.000 1.187 106 D HN 0.824 nan 8.370 nan 0.000 0.451 107 M N 3.556 122.954 119.600 -0.335 0.000 2.268 107 M HA 0.134 4.614 4.480 0.000 0.000 0.349 107 M C -2.362 173.629 176.300 -0.514 0.000 1.485 107 M CA -0.808 53.908 55.300 -0.972 0.000 1.094 107 M CB 0.644 32.650 32.600 -0.990 0.000 1.843 107 M HN -0.003 nan 8.290 nan 0.000 0.460 108 P HA 0.053 nan 4.420 nan 0.000 0.271 108 P C 0.198 177.306 177.300 -0.321 0.000 1.218 108 P CA -0.464 62.488 63.100 -0.248 0.000 0.780 108 P CB 0.752 32.354 31.700 -0.165 0.000 0.901 109 C N 2.711 121.880 119.300 -0.219 0.000 2.398 109 C HA -0.189 4.271 4.460 0.000 0.000 0.276 109 C C 2.246 176.991 174.990 -0.407 0.000 1.222 109 C CA 2.041 60.929 59.018 -0.216 0.000 1.746 109 C CB -1.578 26.161 27.740 -0.002 0.000 2.039 109 C HN 0.711 nan 8.230 nan 0.000 0.470 110 D N 0.340 120.375 120.400 -0.608 0.000 2.178 110 D HA -0.112 4.529 4.640 0.000 0.000 0.202 110 D C 2.096 178.062 176.300 -0.557 0.000 0.974 110 D CA 1.623 55.057 54.000 -0.943 0.000 0.841 110 D CB -0.792 39.297 40.800 -1.185 0.000 0.953 110 D HN 0.455 nan 8.370 nan 0.000 0.478 111 V N 0.968 120.605 119.914 -0.462 0.000 2.358 111 V HA -0.188 3.932 4.120 0.000 0.000 0.246 111 V C 2.595 178.398 176.094 -0.487 0.000 1.047 111 V CA 1.124 63.175 62.300 -0.415 0.000 1.035 111 V CB -0.613 30.970 31.823 -0.400 0.000 0.658 111 V HN 0.143 nan 8.190 nan 0.000 0.452 112 L N 1.119 122.005 121.223 -0.562 0.000 2.083 112 L HA -0.045 4.295 4.340 0.000 0.000 0.209 112 L C 2.390 178.809 176.870 -0.751 0.000 1.083 112 L CA 2.287 56.760 54.840 -0.612 0.000 0.752 112 L CB -0.956 40.708 42.059 -0.659 0.000 0.899 112 L HN 0.204 nan 8.230 nan 0.000 0.433 113 A N -0.391 121.950 122.820 -0.799 0.000 1.898 113 A HA -0.247 4.074 4.320 0.000 0.000 0.216 113 A C 2.465 179.591 177.584 -0.764 0.000 1.181 113 A CA 1.879 53.502 52.037 -0.690 0.000 0.620 113 A CB -0.624 18.220 19.000 -0.259 0.000 0.819 113 A HN 0.520 nan 8.150 nan 0.000 0.442 114 K N -0.616 119.204 120.400 -0.968 0.000 2.057 114 K HA -0.231 4.089 4.320 0.000 0.000 0.207 114 K C 2.291 178.562 176.600 -0.549 0.000 1.049 114 K CA 1.683 57.324 56.287 -1.077 0.000 0.931 114 K CB -0.161 31.925 32.500 -0.691 0.000 0.714 114 K HN 0.271 nan 8.250 nan 0.000 0.440 115 R N 0.653 120.903 120.500 -0.416 0.000 2.083 115 R HA -0.062 4.278 4.340 0.000 0.000 0.237 115 R C 2.123 178.280 176.300 -0.237 0.000 1.137 115 R CA 1.908 57.847 56.100 -0.269 0.000 0.951 115 R CB -0.379 29.787 30.300 -0.223 0.000 0.851 115 R HN 0.243 nan 8.270 nan 0.000 0.434 116 M N -0.118 119.325 119.600 -0.262 0.000 2.229 116 M HA 0.068 4.548 4.480 0.000 0.000 0.264 116 M C 2.199 178.423 176.300 -0.127 0.000 1.063 116 M CA 1.610 56.824 55.300 -0.144 0.000 1.114 116 M CB -1.115 31.453 32.600 -0.054 0.000 1.387 116 M HN 0.334 nan 8.290 nan 0.000 0.420 117 A N 0.750 123.456 122.820 -0.190 0.000 1.930 117 A HA -0.157 4.164 4.320 0.000 0.000 0.217 117 A C 2.027 179.529 177.584 -0.136 0.000 1.175 117 A CA 1.778 53.741 52.037 -0.122 0.000 0.627 117 A CB -1.020 17.884 19.000 -0.161 0.000 0.815 117 A HN 0.610 nan 8.150 nan 0.000 0.443 118 N N -0.436 118.156 118.700 -0.181 0.000 2.120 118 N HA -0.118 4.622 4.740 0.000 0.000 0.188 118 N C 1.463 176.839 175.510 -0.223 0.000 1.024 118 N CA 0.976 53.930 53.050 -0.159 0.000 0.852 118 N CB -0.159 38.243 38.487 -0.142 0.000 1.003 118 N HN 0.234 nan 8.380 nan 0.000 0.424 119 L N 1.089 122.157 121.223 -0.257 0.000 2.046 119 L HA -0.105 4.235 4.340 0.000 0.000 0.208 119 L C 2.335 178.688 176.870 -0.860 0.000 1.077 119 L CA 1.489 56.077 54.840 -0.419 0.000 0.747 119 L CB -1.120 40.800 42.059 -0.231 0.000 0.896 119 L HN 0.053 nan 8.230 nan 0.000 0.432 120 S N -1.113 114.279 115.700 -0.513 0.000 2.356 120 S HA -0.225 4.245 4.470 0.000 0.000 0.223 120 S C 1.863 176.259 174.600 -0.341 0.000 1.032 120 S CA 0.986 58.941 58.200 -0.409 0.000 1.005 120 S CB -0.223 62.927 63.200 -0.084 0.000 0.867 120 S HN 0.471 nan 8.310 nan 0.000 0.449 121 Q N 0.975 120.643 119.800 -0.220 0.000 2.112 121 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 121 Q C 1.999 177.897 176.000 -0.169 0.000 0.987 121 Q CA 1.327 57.056 55.803 -0.124 0.000 0.858 121 Q CB -0.392 28.303 28.738 -0.071 0.000 0.905 121 Q HN 0.420 nan 8.270 nan 0.000 0.420 122 I N 0.541 120.931 120.570 -0.300 0.000 2.208 122 I HA -0.277 3.893 4.170 0.000 0.000 0.245 122 I C 2.142 178.186 176.117 -0.123 0.000 1.097 122 I CA 1.267 62.430 61.300 -0.228 0.000 1.363 122 I CB -1.848 35.992 38.000 -0.266 0.000 1.051 122 I HN 0.196 nan 8.210 nan 0.000 0.413 123 Y N 0.973 121.234 120.300 -0.066 0.000 2.403 123 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 123 Y C 2.777 178.631 175.900 -0.077 0.000 1.143 123 Y CA 0.699 58.739 58.100 -0.099 0.000 1.257 123 Y CB -1.931 36.468 38.460 -0.103 0.000 0.984 123 Y HN 0.126 nan 8.280 nan 0.000 0.550 124 T N -0.765 113.811 114.554 0.036 0.000 2.985 124 T HA -0.133 4.217 4.350 0.000 0.000 0.266 124 T C 1.843 176.513 174.700 -0.050 0.000 1.076 124 T CA 1.310 63.406 62.100 -0.008 0.000 1.135 124 T CB 0.048 68.907 68.868 -0.015 0.000 0.890 124 T HN 0.420 nan 8.240 nan 0.000 0.480 125 Q N -0.299 119.482 119.800 -0.031 0.000 2.402 125 Q HA 0.182 4.522 4.340 0.000 0.000 0.231 125 Q C 0.299 176.305 176.000 0.010 0.000 0.888 125 Q CA 0.014 55.798 55.803 -0.031 0.000 0.938 125 Q CB 0.605 29.335 28.738 -0.013 0.000 1.086 125 Q HN 0.241 nan 8.270 nan 0.000 0.543 126 R N -0.128 120.400 120.500 0.047 0.000 2.312 126 R HA 0.397 4.737 4.340 0.000 0.000 0.311 126 R C 0.410 176.764 176.300 0.089 0.000 1.004 126 R CA 0.278 56.444 56.100 0.110 0.000 0.902 126 R CB 1.396 31.814 30.300 0.197 0.000 1.073 126 R HN 0.145 nan 8.270 nan 0.000 0.457 127 A N 3.338 126.230 122.820 0.119 0.000 1.933 127 A HA -0.219 4.101 4.320 0.000 0.000 0.218 127 A C 1.789 179.439 177.584 0.108 0.000 1.175 127 A CA 1.230 53.323 52.037 0.093 0.000 0.628 127 A CB -0.596 18.457 19.000 0.089 0.000 0.814 127 A HN 0.916 nan 8.150 nan 0.000 0.444 128 Y N -2.153 118.156 120.300 0.014 0.000 2.571 128 Y HA 0.280 4.830 4.550 0.000 0.000 0.294 128 Y C 0.591 176.487 175.900 -0.006 0.000 1.141 128 Y CA -0.008 58.093 58.100 0.002 0.000 1.308 128 Y CB -0.088 38.373 38.460 0.002 0.000 1.002 128 Y HN 0.078 nan 8.280 nan 0.000 0.551 129 M N 3.201 122.463 119.600 -0.563 0.000 2.238 129 M HA 0.312 4.793 4.480 0.000 0.000 0.350 129 M C -0.231 175.918 176.300 -0.252 0.000 1.138 129 M CA -0.707 54.262 55.300 -0.550 0.000 1.040 129 M CB 1.674 33.967 32.600 -0.511 0.000 1.639 129 M HN 0.377 nan 8.290 nan 0.000 0.451 130 R N 2.920 123.259 120.500 -0.267 0.000 2.500 130 R HA 0.772 5.112 4.340 0.000 0.000 0.277 130 R C -2.781 173.416 176.300 -0.172 0.000 1.026 130 R CA -1.410 54.598 56.100 -0.154 0.000 1.058 130 R CB 0.030 30.257 30.300 -0.121 0.000 1.078 130 R HN 0.247 nan 8.270 nan 0.000 0.509 131 P HA 0.101 nan 4.420 nan 0.000 0.274 131 P C -0.812 176.461 177.300 -0.046 0.000 1.237 131 P CA -0.426 62.696 63.100 0.036 0.000 0.793 131 P CB 0.570 32.301 31.700 0.052 0.000 0.977 132 L N 0.996 122.211 121.223 -0.013 0.000 2.312 132 L HA 0.388 4.728 4.340 0.000 0.000 0.281 132 L C 1.451 178.294 176.870 -0.045 0.000 1.070 132 L CA -0.371 54.440 54.840 -0.049 0.000 0.805 132 L CB 0.777 42.819 42.059 -0.028 0.000 1.174 132 L HN 0.513 nan 8.230 nan 0.000 0.434 133 G N 3.526 112.303 108.800 -0.037 0.000 3.401 133 G HA2 0.380 4.340 3.960 0.000 0.000 0.251 133 G HA3 0.380 4.340 3.960 0.000 0.000 0.251 133 G C -0.141 174.735 174.900 -0.039 0.000 0.960 133 G CA 0.005 45.084 45.100 -0.035 0.000 1.900 133 G HN 0.405 nan 8.290 nan 0.000 0.645 134 V N -2.008 117.866 119.914 -0.068 0.000 3.114 134 V HA 0.721 4.841 4.120 0.000 0.000 0.308 134 V C -0.737 175.309 176.094 -0.080 0.000 1.168 134 V CA -1.597 60.675 62.300 -0.047 0.000 1.015 134 V CB 2.186 34.002 31.823 -0.012 0.000 1.050 134 V HN 0.075 nan 8.190 nan 0.000 0.433 135 I N 2.745 123.287 120.570 -0.047 0.000 2.436 135 I HA 0.522 4.692 4.170 0.000 0.000 0.289 135 I C -0.934 175.160 176.117 -0.038 0.000 1.010 135 I CA -0.604 60.678 61.300 -0.030 0.000 1.098 135 I CB 1.922 39.924 38.000 0.002 0.000 1.266 135 I HN 0.496 nan 8.210 nan 0.000 0.434 136 L N 5.799 126.996 121.223 -0.044 0.000 2.322 136 L HA 0.538 4.878 4.340 0.000 0.000 0.281 136 L C -0.380 176.346 176.870 -0.240 0.000 1.014 136 L CA -0.493 54.220 54.840 -0.212 0.000 0.815 136 L CB 1.738 43.637 42.059 -0.266 0.000 1.247 136 L HN 0.487 nan 8.230 nan 0.000 0.421 137 T N 2.725 117.072 114.554 -0.345 0.000 2.772 137 T HA 0.563 4.914 4.350 0.000 0.000 0.288 137 T C -0.536 173.961 174.700 -0.339 0.000 0.994 137 T CA -0.275 61.708 62.100 -0.196 0.000 0.951 137 T CB 0.415 69.213 68.868 -0.116 0.000 0.933 137 T HN 0.098 nan 8.240 nan 0.000 0.447 138 F N 2.658 122.646 119.950 0.063 0.000 2.422 138 F HA 0.683 5.210 4.527 0.000 0.000 0.333 138 F C 0.413 176.243 175.800 0.049 0.000 1.095 138 F CA -0.908 57.105 58.000 0.021 0.000 1.038 138 F CB 1.569 40.586 39.000 0.028 0.000 1.156 138 F HN 0.349 nan 8.300 nan 0.000 0.483 139 V N -0.188 119.810 119.914 0.139 0.000 3.049 139 V HA 0.979 5.099 4.120 0.000 0.000 0.309 139 V C -0.688 175.454 176.094 0.081 0.000 1.148 139 V CA -0.652 61.716 62.300 0.114 0.000 0.990 139 V CB 1.436 33.309 31.823 0.085 0.000 1.039 139 V HN 1.019 nan 8.190 nan 0.000 0.430 140 S N 1.211 116.981 115.700 0.116 0.000 2.683 140 S HA 0.601 5.071 4.470 0.000 0.000 0.264 140 S C -1.506 173.156 174.600 0.103 0.000 1.066 140 S CA -0.210 58.055 58.200 0.108 0.000 0.846 140 S CB 1.311 64.555 63.200 0.073 0.000 1.114 140 S HN 1.775 nan 8.310 nan 0.000 0.476 141 V N 2.087 122.056 119.914 0.091 0.000 2.250 141 V HA 0.406 4.526 4.120 0.000 0.000 0.268 141 V C -0.189 175.948 176.094 0.072 0.000 1.043 141 V CA -0.359 61.989 62.300 0.080 0.000 0.814 141 V CB 0.067 31.935 31.823 0.075 0.000 1.072 141 V HN 0.934 nan 8.190 nan 0.000 0.451 142 D N 2.669 123.112 120.400 0.071 0.000 2.472 142 D HA -0.027 4.613 4.640 0.000 0.000 0.237 142 D C 1.439 177.769 176.300 0.051 0.000 1.141 142 D CA 0.132 54.165 54.000 0.055 0.000 0.875 142 D CB 0.946 41.777 40.800 0.052 0.000 1.192 142 D HN 0.769 nan 8.370 nan 0.000 0.450 143 E N 3.815 124.043 120.200 0.048 0.000 2.482 143 E HA -0.101 4.250 4.350 0.000 0.000 0.200 143 E C 1.518 178.134 176.600 0.026 0.000 1.147 143 E CA 0.003 56.427 56.400 0.040 0.000 0.912 143 E CB -0.449 29.277 29.700 0.044 0.000 0.938 143 E HN 0.595 nan 8.360 nan 0.000 0.519 144 L N 0.560 121.806 121.223 0.038 0.000 2.647 144 L HA -0.382 3.958 4.340 0.000 0.000 0.214 144 L C 1.396 178.304 176.870 0.063 0.000 1.112 144 L CA 1.400 56.274 54.840 0.057 0.000 0.808 144 L CB -1.890 40.221 42.059 0.086 0.000 0.882 144 L HN 0.658 nan 8.230 nan 0.000 0.446 145 G N -1.570 107.266 108.800 0.059 0.000 2.632 145 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 145 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 145 G C -2.530 172.414 174.900 0.073 0.000 1.341 145 G CA -0.564 44.571 45.100 0.058 0.000 0.880 145 G HN 0.117 nan 8.290 nan 0.000 0.566 146 P HA 0.336 nan 4.420 nan 0.000 0.261 146 P C -0.342 177.012 177.300 0.089 0.000 1.173 146 P CA 0.788 63.929 63.100 0.069 0.000 0.760 146 P CB 0.695 32.423 31.700 0.045 0.000 0.783 147 S N 2.855 118.629 115.700 0.123 0.000 2.541 147 S HA 0.630 5.100 4.470 0.000 0.000 0.280 147 S C -0.539 174.168 174.600 0.180 0.000 1.112 147 S CA -0.525 57.786 58.200 0.187 0.000 0.925 147 S CB 1.012 64.424 63.200 0.353 0.000 1.067 147 S HN 0.233 nan 8.310 nan 0.000 0.479 148 I N 2.913 123.523 120.570 0.066 0.000 2.478 148 I HA 0.434 4.604 4.170 0.000 0.000 0.287 148 I C -1.716 174.365 176.117 -0.060 0.000 1.042 148 I CA -0.539 60.811 61.300 0.082 0.000 1.067 148 I CB 1.446 39.478 38.000 0.053 0.000 1.233 148 I HN 0.588 nan 8.210 nan 0.000 0.431 149 Y N 5.013 125.481 120.300 0.279 0.000 2.373 149 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 149 Y C -0.261 175.889 175.900 0.417 0.000 0.979 149 Y CA -0.740 57.570 58.100 0.350 0.000 1.080 149 Y CB 2.329 40.961 38.460 0.287 0.000 1.190 149 Y HN 0.396 nan 8.280 nan 0.000 0.446 150 K N 1.909 122.641 120.400 0.553 0.000 2.316 150 K HA 0.715 5.035 4.320 0.000 0.000 0.251 150 K C -0.981 175.891 176.600 0.453 0.000 0.934 150 K CA -0.586 55.954 56.287 0.421 0.000 0.802 150 K CB 1.519 34.170 32.500 0.250 0.000 1.171 150 K HN 0.733 nan 8.250 nan 0.000 0.426 151 T N -0.102 114.669 114.554 0.363 0.000 2.893 151 T HA 0.544 4.894 4.350 0.000 0.000 0.291 151 T C -0.794 174.036 174.700 0.217 0.000 1.028 151 T CA -0.832 61.462 62.100 0.324 0.000 0.995 151 T CB 1.525 70.561 68.868 0.280 0.000 1.051 151 T HN 0.651 nan 8.240 nan 0.000 0.470 152 D N 0.695 121.220 120.400 0.209 0.000 2.585 152 D HA 0.521 5.161 4.640 0.000 0.000 0.254 152 D C -2.382 173.856 176.300 -0.104 0.000 1.067 152 D CA -2.311 51.697 54.000 0.014 0.000 1.090 152 D CB 0.422 41.299 40.800 0.129 0.000 1.408 152 D HN 0.231 nan 8.370 nan 0.000 0.554 153 P HA 0.067 nan 4.420 nan 0.000 0.231 153 P C 0.573 177.847 177.300 -0.042 0.000 1.158 153 P CA 1.140 64.075 63.100 -0.276 0.000 0.763 153 P CB 0.069 31.477 31.700 -0.487 0.000 0.805 154 A N -1.050 121.835 122.820 0.108 0.000 2.238 154 A HA 0.485 4.805 4.320 0.000 0.000 0.210 154 A C 1.709 179.403 177.584 0.184 0.000 1.179 154 A CA 0.684 52.865 52.037 0.240 0.000 0.827 154 A CB -0.880 18.361 19.000 0.403 0.000 0.856 154 A HN 0.223 nan 8.150 nan 0.000 0.488 155 G N -1.989 106.905 108.800 0.156 0.000 2.157 155 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 155 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 155 G C 0.049 175.082 174.900 0.222 0.000 0.979 155 G CA 0.370 45.542 45.100 0.119 0.000 0.650 155 G HN 0.920 nan 8.290 nan 0.000 0.529 156 Y N 0.948 121.356 120.300 0.181 0.000 2.301 156 Y HA 0.622 5.172 4.550 0.000 0.000 0.325 156 Y C 0.074 176.166 175.900 0.319 0.000 1.203 156 Y CA -0.569 57.664 58.100 0.222 0.000 1.255 156 Y CB 0.695 39.273 38.460 0.195 0.000 1.232 156 Y HN 0.818 nan 8.280 nan 0.000 0.501 157 Y N 3.691 123.591 120.300 -0.666 0.000 2.592 157 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 157 Y C -2.294 173.288 175.900 -0.531 0.000 1.136 157 Y CA -1.467 56.425 58.100 -0.347 0.000 1.042 157 Y CB 0.751 39.175 38.460 -0.059 0.000 1.325 157 Y HN 0.731 nan 8.280 nan 0.000 0.457 158 V N 1.373 121.024 119.914 -0.439 0.000 3.264 158 V HA 0.861 4.981 4.120 0.000 0.000 0.294 158 V C -0.510 175.339 176.094 -0.408 0.000 1.429 158 V CA -0.194 61.764 62.300 -0.571 0.000 1.053 158 V CB 2.138 33.616 31.823 -0.575 0.000 1.128 158 V HN 1.509 nan 8.190 nan 0.000 0.452 159 G N 1.432 109.870 108.800 -0.603 0.000 2.425 159 G HA2 0.640 4.600 3.960 0.000 0.000 0.302 159 G HA3 0.640 4.600 3.960 0.000 0.000 0.302 159 G C -1.770 172.682 174.900 -0.747 0.000 1.159 159 G CA -0.171 44.344 45.100 -0.974 0.000 0.865 159 G HN 0.615 nan 8.290 nan 0.000 0.515 160 Y N -0.651 119.427 120.300 -0.369 0.000 2.570 160 Y HA 0.387 4.937 4.550 0.000 0.000 0.345 160 Y C 1.295 177.109 175.900 -0.142 0.000 1.014 160 Y CA -0.958 57.036 58.100 -0.177 0.000 1.063 160 Y CB 2.736 41.133 38.460 -0.105 0.000 1.272 160 Y HN 0.500 nan 8.280 nan 0.000 0.477 161 K N 1.248 121.699 120.400 0.084 0.000 2.137 161 K HA 0.467 4.787 4.320 0.000 0.000 0.202 161 K C -0.037 176.581 176.600 0.031 0.000 1.052 161 K CA 0.957 57.261 56.287 0.028 0.000 0.961 161 K CB 0.376 32.890 32.500 0.024 0.000 0.741 161 K HN 0.604 nan 8.250 nan 0.000 0.452 162 A N 0.056 122.920 122.820 0.074 0.000 2.586 162 A HA 0.574 4.894 4.320 0.000 0.000 0.291 162 A C -1.101 176.483 177.584 0.001 0.000 1.062 162 A CA -0.556 51.491 52.037 0.017 0.000 0.666 162 A CB 1.895 20.887 19.000 -0.013 0.000 1.281 162 A HN -0.064 nan 8.150 nan 0.000 0.421 163 T N -1.196 113.295 114.554 -0.106 0.000 2.749 163 T HA 0.808 5.158 4.350 0.000 0.000 0.310 163 T C -1.512 173.089 174.700 -0.164 0.000 1.496 163 T CA 0.442 62.392 62.100 -0.250 0.000 1.006 163 T CB 1.448 69.866 68.868 -0.751 0.000 1.457 163 T HN 2.451 nan 8.240 nan 0.000 0.497 164 A N 1.347 124.075 122.820 -0.153 0.000 2.572 164 A HA 0.871 5.192 4.320 0.000 0.000 0.295 164 A C -0.862 176.676 177.584 -0.077 0.000 1.072 164 A CA -0.595 51.393 52.037 -0.082 0.000 0.691 164 A CB 2.032 21.016 19.000 -0.027 0.000 1.291 164 A HN 0.830 nan 8.150 nan 0.000 0.404 165 T N -0.101 114.423 114.554 -0.050 0.000 2.956 165 T HA 0.827 5.177 4.350 0.000 0.000 0.312 165 T C -0.038 174.651 174.700 -0.018 0.000 1.151 165 T CA 0.221 62.304 62.100 -0.029 0.000 1.024 165 T CB 1.722 70.567 68.868 -0.038 0.000 1.140 165 T HN 2.518 nan 8.240 nan 0.000 0.473 166 G N 2.687 111.487 108.800 0.001 0.000 2.334 166 G HA2 0.140 4.100 3.960 0.000 0.000 0.315 166 G HA3 0.140 4.100 3.960 0.000 0.000 0.315 166 G C -2.680 172.226 174.900 0.011 0.000 1.284 166 G CA -0.641 44.456 45.100 -0.004 0.000 0.985 166 G HN 0.493 nan 8.290 nan 0.000 0.504 167 P HA -0.022 nan 4.420 nan 0.000 0.215 167 P C 1.099 178.409 177.300 0.017 0.000 1.157 167 P CA 1.714 64.823 63.100 0.014 0.000 0.874 167 P CB 0.031 31.735 31.700 0.007 0.000 0.790 168 K N -0.301 120.109 120.400 0.017 0.000 2.811 168 K HA 0.075 4.396 4.320 0.000 0.000 0.217 168 K C 1.620 178.233 176.600 0.022 0.000 1.115 168 K CA -0.199 56.100 56.287 0.021 0.000 1.179 168 K CB -0.006 32.509 32.500 0.025 0.000 0.994 168 K HN 0.074 nan 8.250 nan 0.000 0.464 169 Q N 1.561 121.372 119.800 0.019 0.000 2.077 169 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 169 Q C 1.851 177.863 176.000 0.021 0.000 0.989 169 Q CA 1.949 57.762 55.803 0.016 0.000 0.853 169 Q CB 0.198 28.946 28.738 0.017 0.000 0.907 169 Q HN 0.344 nan 8.270 nan 0.000 0.418 170 Q N 0.685 120.498 119.800 0.022 0.000 2.096 170 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 170 Q C 1.719 177.737 176.000 0.029 0.000 0.982 170 Q CA 2.373 58.191 55.803 0.024 0.000 0.850 170 Q CB -0.128 28.622 28.738 0.020 0.000 0.901 170 Q HN 0.460 nan 8.270 nan 0.000 0.422 171 E N -0.369 119.848 120.200 0.029 0.000 2.077 171 E HA -0.137 4.213 4.350 0.000 0.000 0.193 171 E C 1.818 178.445 176.600 0.045 0.000 0.989 171 E CA 1.322 57.742 56.400 0.033 0.000 0.800 171 E CB -0.193 29.524 29.700 0.028 0.000 0.746 171 E HN 0.363 nan 8.360 nan 0.000 0.452 172 I N 0.934 121.531 120.570 0.045 0.000 2.226 172 I HA -0.215 3.955 4.170 0.000 0.000 0.245 172 I C 2.035 178.187 176.117 0.058 0.000 1.100 172 I CA 1.425 62.759 61.300 0.056 0.000 1.374 172 I CB -1.666 36.360 38.000 0.044 0.000 1.057 172 I HN 0.122 nan 8.210 nan 0.000 0.413 173 T N 1.178 115.758 114.554 0.044 0.000 2.652 173 T HA -0.168 4.182 4.350 0.000 0.000 0.267 173 T C 1.967 176.704 174.700 0.062 0.000 1.039 173 T CA 2.519 64.647 62.100 0.047 0.000 1.153 173 T CB -0.595 68.296 68.868 0.039 0.000 0.863 173 T HN 0.583 nan 8.240 nan 0.000 0.428 174 T N 1.468 116.057 114.554 0.058 0.000 2.746 174 T HA -0.160 4.190 4.350 0.000 0.000 0.267 174 T C 1.921 176.672 174.700 0.084 0.000 1.039 174 T CA 1.328 63.466 62.100 0.062 0.000 1.142 174 T CB -0.571 68.326 68.868 0.048 0.000 0.866 174 T HN 0.298 nan 8.240 nan 0.000 0.444 175 N N 1.822 120.578 118.700 0.093 0.000 2.043 175 N HA -0.095 4.645 4.740 0.000 0.000 0.193 175 N C 1.982 177.600 175.510 0.179 0.000 1.037 175 N CA 1.675 54.806 53.050 0.135 0.000 0.851 175 N CB -0.480 38.091 38.487 0.139 0.000 1.027 175 N HN 0.482 nan 8.380 nan 0.000 0.422 176 L N 0.901 122.208 121.223 0.140 0.000 2.083 176 L HA -0.115 4.225 4.340 0.000 0.000 0.209 176 L C 2.468 179.426 176.870 0.147 0.000 1.083 176 L CA 1.113 56.026 54.840 0.122 0.000 0.752 176 L CB -0.436 41.666 42.059 0.071 0.000 0.899 176 L HN 0.237 nan 8.230 nan 0.000 0.433 177 E N 0.297 120.567 120.200 0.117 0.000 2.058 177 E HA -0.234 4.116 4.350 0.000 0.000 0.194 177 E C 1.928 178.596 176.600 0.113 0.000 0.997 177 E CA 1.643 58.104 56.400 0.102 0.000 0.801 177 E CB -0.164 29.582 29.700 0.078 0.000 0.746 177 E HN 0.562 nan 8.360 nan 0.000 0.450 178 N N -0.122 118.650 118.700 0.121 0.000 2.069 178 N HA -0.160 4.580 4.740 0.000 0.000 0.191 178 N C 1.257 176.849 175.510 0.137 0.000 1.031 178 N CA 0.354 53.471 53.050 0.112 0.000 0.852 178 N CB -0.244 38.308 38.487 0.109 0.000 1.018 178 N HN 0.202 nan 8.380 nan 0.000 0.423 187 E N 2.215 122.062 120.200 -0.588 0.000 2.085 187 E HA -0.159 4.191 4.350 0.000 0.000 0.194 187 E C 2.009 178.535 176.600 -0.124 0.000 0.994 187 E CA 2.177 58.265 56.400 -0.519 0.000 0.801 187 E CB -0.074 29.199 29.700 -0.711 0.000 0.743 187 E HN -0.063 nan 8.360 nan 0.000 0.453 188 K N 0.115 120.463 120.400 -0.086 0.000 2.155 188 K HA -0.005 4.315 4.320 0.000 0.000 0.203 188 K C 2.101 178.763 176.600 0.102 0.000 1.052 188 K CA 0.553 56.850 56.287 0.016 0.000 0.948 188 K CB -0.350 32.158 32.500 0.014 0.000 0.728 188 K HN 0.085 nan 8.250 nan 0.000 0.448 189 V N 1.027 121.002 119.914 0.101 0.000 2.427 189 V HA -0.173 3.947 4.120 0.000 0.000 0.248 189 V C 2.441 178.639 176.094 0.172 0.000 1.051 189 V CA 1.164 63.531 62.300 0.112 0.000 1.048 189 V CB -0.378 31.493 31.823 0.080 0.000 0.666 189 V HN -0.060 nan 8.190 nan 0.000 0.456 190 V N 0.022 120.050 119.914 0.189 0.000 2.343 190 V HA -0.286 3.834 4.120 0.000 0.000 0.247 190 V C 2.410 178.600 176.094 0.161 0.000 1.051 190 V CA 2.143 64.554 62.300 0.184 0.000 1.036 190 V CB -0.665 31.300 31.823 0.236 0.000 0.654 190 V HN 0.613 nan 8.190 nan 0.000 0.451 191 E N -0.589 119.698 120.200 0.144 0.000 2.077 191 E HA -0.235 4.115 4.350 0.000 0.000 0.193 191 E C 2.021 178.723 176.600 0.170 0.000 0.989 191 E CA 1.575 58.049 56.400 0.123 0.000 0.800 191 E CB -0.261 29.489 29.700 0.084 0.000 0.746 191 E HN 0.615 nan 8.360 nan 0.000 0.452 192 F N 1.714 121.705 119.950 0.067 0.000 2.069 192 F HA -0.223 4.304 4.527 0.000 0.000 0.298 192 F C 2.202 178.075 175.800 0.122 0.000 1.113 192 F CA 1.548 59.609 58.000 0.102 0.000 1.214 192 F CB -0.660 38.355 39.000 0.026 0.000 0.978 192 F HN -0.038 nan 8.300 nan 0.000 0.474 193 A N 1.099 124.211 122.820 0.487 0.000 1.884 193 A HA -0.231 4.089 4.320 0.000 0.000 0.219 193 A C 2.373 180.054 177.584 0.162 0.000 1.197 193 A CA 2.448 54.671 52.037 0.311 0.000 0.637 193 A CB -1.423 17.686 19.000 0.183 0.000 0.827 193 A HN 0.542 nan 8.150 nan 0.000 0.450 194 I N -0.871 119.770 120.570 0.117 0.000 2.315 194 I HA -0.200 3.970 4.170 0.000 0.000 0.248 194 I C 2.582 178.755 176.117 0.094 0.000 1.117 194 I CA 1.616 62.966 61.300 0.083 0.000 1.404 194 I CB -0.809 37.233 38.000 0.069 0.000 1.071 194 I HN 0.273 nan 8.210 nan 0.000 0.419 195 T N -0.441 114.135 114.554 0.037 0.000 2.652 195 T HA -0.221 4.130 4.350 0.000 0.000 0.267 195 T C 1.830 176.448 174.700 -0.137 0.000 1.039 195 T CA 1.445 63.504 62.100 -0.067 0.000 1.153 195 T CB -0.434 68.337 68.868 -0.161 0.000 0.863 195 T HN 0.410 nan 8.240 nan 0.000 0.428 196 H N -0.141 118.802 119.070 -0.212 0.000 2.491 196 H HA 0.067 4.623 4.556 0.000 0.000 0.290 196 H C 2.283 177.596 175.328 -0.024 0.000 1.050 196 H CA 1.300 57.249 56.048 -0.165 0.000 1.309 196 H CB -0.155 29.456 29.762 -0.252 0.000 1.392 196 H HN 0.293 nan 8.280 nan 0.000 0.554 197 M N 0.904 120.588 119.600 0.140 0.000 2.067 197 M HA -0.114 4.366 4.480 0.000 0.000 0.260 197 M C 2.049 178.479 176.300 0.216 0.000 1.069 197 M CA 1.467 56.873 55.300 0.176 0.000 1.117 197 M CB -0.357 32.344 32.600 0.169 0.000 1.334 197 M HN 0.089 nan 8.290 nan 0.000 0.407 198 I N 0.330 121.029 120.570 0.214 0.000 2.127 198 I HA -0.337 3.833 4.170 0.000 0.000 0.241 198 I C 1.883 177.986 176.117 -0.023 0.000 1.075 198 I CA 1.594 62.941 61.300 0.078 0.000 1.334 198 I CB -0.953 37.066 38.000 0.033 0.000 1.040 198 I HN 0.312 nan 8.210 nan 0.000 0.405 199 D N 1.238 121.604 120.400 -0.057 0.000 2.106 199 D HA -0.210 4.430 4.640 0.000 0.000 0.191 199 D C 2.225 178.503 176.300 -0.036 0.000 0.997 199 D CA 1.842 55.791 54.000 -0.085 0.000 0.834 199 D CB -0.414 40.285 40.800 -0.168 0.000 0.956 199 D HN 0.386 nan 8.370 nan 0.000 0.448 200 A N 0.437 123.260 122.820 0.004 0.000 1.902 200 A HA -0.099 4.221 4.320 0.000 0.000 0.217 200 A C 2.303 179.901 177.584 0.022 0.000 1.181 200 A CA 1.034 53.088 52.037 0.029 0.000 0.623 200 A CB -0.676 18.362 19.000 0.063 0.000 0.818 200 A HN 0.246 nan 8.150 nan 0.000 0.443 201 L N -1.154 120.088 121.223 0.031 0.000 2.558 201 L HA 0.170 4.510 4.340 0.000 0.000 0.225 201 L C 1.565 178.412 176.870 -0.038 0.000 1.128 201 L CA 0.420 55.269 54.840 0.016 0.000 0.868 201 L CB -0.477 41.622 42.059 0.067 0.000 1.006 201 L HN 0.583 nan 8.230 nan 0.000 0.454 202 G N 1.442 110.208 108.800 -0.057 0.000 2.305 202 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 202 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 202 G C 0.074 174.891 174.900 -0.139 0.000 1.036 202 G CA 0.629 45.679 45.100 -0.084 0.000 0.887 202 G HN 0.334 nan 8.290 nan 0.000 0.505 203 T N -0.918 113.497 114.554 -0.232 0.000 2.903 203 T HA 0.581 4.931 4.350 0.000 0.000 0.299 203 T C -0.510 173.833 174.700 -0.596 0.000 1.093 203 T CA -0.652 61.217 62.100 -0.385 0.000 1.002 203 T CB 2.412 71.006 68.868 -0.455 0.000 1.127 203 T HN 0.249 nan 8.240 nan 0.000 0.488 204 E N 0.577 120.470 120.200 -0.511 0.000 2.248 204 E HA 0.678 5.028 4.350 0.000 0.000 0.272 204 E C -1.489 174.767 176.600 -0.574 0.000 1.008 204 E CA -0.467 55.683 56.400 -0.418 0.000 0.856 204 E CB 0.658 30.243 29.700 -0.191 0.000 1.120 204 E HN 0.444 nan 8.360 nan 0.000 0.397 205 F N 0.959 120.904 119.950 -0.008 0.000 2.551 205 F HA 0.395 4.922 4.527 0.000 0.000 0.316 205 F C 0.459 176.259 175.800 0.000 0.000 1.089 205 F CA -0.907 57.091 58.000 -0.003 0.000 0.915 205 F CB 1.924 40.924 39.000 0.000 0.000 1.186 205 F HN 0.445 nan 8.300 nan 0.000 0.456 206 S N 1.265 117.094 115.700 0.214 0.000 2.738 206 S HA 0.318 4.788 4.470 0.000 0.000 0.284 206 S C 0.891 175.556 174.600 0.109 0.000 1.146 206 S CA -0.670 57.600 58.200 0.118 0.000 0.997 206 S CB 1.426 64.673 63.200 0.079 0.000 1.081 206 S HN 0.814 nan 8.310 nan 0.000 0.553 207 K N 0.307 120.748 120.400 0.068 0.000 2.362 207 K HA 0.007 4.328 4.320 0.000 0.000 0.200 207 K C 0.330 176.951 176.600 0.035 0.000 1.046 207 K CA 1.101 57.417 56.287 0.048 0.000 0.952 207 K CB -0.506 32.017 32.500 0.038 0.000 0.753 207 K HN 0.451 nan 8.250 nan 0.000 0.466 208 N N 1.055 119.781 118.700 0.043 0.000 2.235 208 N HA 0.010 4.750 4.740 0.000 0.000 0.209 208 N C -0.171 175.362 175.510 0.039 0.000 1.122 208 N CA 0.271 53.340 53.050 0.033 0.000 0.845 208 N CB 0.767 39.273 38.487 0.032 0.000 1.004 208 N HN 0.261 nan 8.380 nan 0.000 0.499 209 D N -0.064 120.370 120.400 0.057 0.000 2.389 209 D HA 0.194 4.834 4.640 0.000 0.000 0.206 209 D C 0.666 176.927 176.300 -0.066 0.000 1.055 209 D CA 0.247 54.295 54.000 0.079 0.000 0.856 209 D CB 1.352 42.321 40.800 0.281 0.000 0.957 209 D HN 0.179 nan 8.370 nan 0.000 0.509 210 L N -0.012 121.140 121.223 -0.118 0.000 2.271 210 L HA 0.538 4.878 4.340 0.000 0.000 0.265 210 L C -0.212 176.595 176.870 -0.105 0.000 1.013 210 L CA -0.800 53.915 54.840 -0.208 0.000 0.820 210 L CB 2.343 44.234 42.059 -0.279 0.000 1.352 210 L HN -0.259 nan 8.230 nan 0.000 0.443 211 E N 0.185 120.322 120.200 -0.105 0.000 2.321 211 E HA 0.564 4.914 4.350 0.000 0.000 0.281 211 E C -2.054 174.509 176.600 -0.062 0.000 0.910 211 E CA -0.461 55.902 56.400 -0.061 0.000 0.770 211 E CB 2.655 32.329 29.700 -0.042 0.000 1.225 211 E HN 0.267 nan 8.360 nan 0.000 0.417 212 V N 2.251 122.133 119.914 -0.053 0.000 2.709 212 V HA 0.803 4.923 4.120 0.000 0.000 0.308 212 V C 0.138 176.158 176.094 -0.123 0.000 1.062 212 V CA -0.565 61.697 62.300 -0.063 0.000 0.901 212 V CB 1.963 33.766 31.823 -0.033 0.000 1.003 212 V HN 0.721 nan 8.190 nan 0.000 0.425 213 G N 2.115 110.829 108.800 -0.144 0.000 2.542 213 G HA2 0.704 4.664 3.960 0.000 0.000 0.311 213 G HA3 0.704 4.664 3.960 0.000 0.000 0.311 213 G C -1.541 173.063 174.900 -0.492 0.000 1.298 213 G CA -0.597 44.308 45.100 -0.324 0.000 0.973 213 G HN 0.578 nan 8.290 nan 0.000 0.487 214 V N 0.502 119.741 119.914 -1.125 0.000 2.709 214 V HA 0.812 4.933 4.120 0.000 0.000 0.308 214 V C 0.011 175.464 176.094 -1.067 0.000 1.062 214 V CA -0.838 60.828 62.300 -1.058 0.000 0.901 214 V CB 1.788 32.699 31.823 -1.519 0.000 1.003 214 V HN 1.186 nan 8.190 nan 0.000 0.425 215 A N 2.869 125.456 122.820 -0.387 0.000 2.330 215 A HA 0.921 5.241 4.320 0.000 0.000 0.313 215 A C -0.048 177.496 177.584 -0.065 0.000 1.124 215 A CA -0.225 51.766 52.037 -0.077 0.000 0.774 215 A CB 1.412 20.528 19.000 0.194 0.000 1.198 215 A HN 1.016 nan 8.150 nan 0.000 0.465 216 T N -0.851 113.702 114.554 -0.002 0.000 2.864 216 T HA 0.628 4.978 4.350 0.000 0.000 0.289 216 T C -0.159 174.592 174.700 0.086 0.000 1.082 216 T CA -0.957 61.177 62.100 0.056 0.000 1.009 216 T CB 0.865 69.786 68.868 0.089 0.000 1.234 216 T HN 0.562 nan 8.240 nan 0.000 0.526 217 K N 1.820 122.271 120.400 0.086 0.000 2.440 217 K HA 0.147 4.467 4.320 0.000 0.000 0.275 217 K C -0.056 176.594 176.600 0.083 0.000 1.082 217 K CA 0.941 57.276 56.287 0.080 0.000 1.135 217 K CB -1.236 31.308 32.500 0.073 0.000 0.864 217 K HN 0.717 nan 8.250 nan 0.000 0.479 221 F N 5.965 125.968 119.950 0.088 0.000 2.507 221 F HA 0.738 5.265 4.527 0.000 0.000 0.325 221 F C -1.546 174.284 175.800 0.051 0.000 1.116 221 F CA -0.535 57.446 58.000 -0.032 0.000 0.930 221 F CB 0.913 39.888 39.000 -0.042 0.000 1.146 221 F HN 0.429 nan 8.300 nan 0.000 0.447 222 F N 1.852 121.141 119.950 -1.100 0.000 2.645 222 F HA 0.737 5.264 4.527 0.000 0.000 0.310 222 F C -0.966 174.319 175.800 -0.859 0.000 1.102 222 F CA -0.976 56.575 58.000 -0.749 0.000 0.952 222 F CB 1.106 39.852 39.000 -0.423 0.000 1.326 222 F HN 0.536 nan 8.300 nan 0.000 0.456 223 T N 0.446 114.815 114.554 -0.307 0.000 2.902 223 T HA 0.717 5.067 4.350 0.000 0.000 0.283 223 T C -0.447 174.234 174.700 -0.032 0.000 1.009 223 T CA -0.809 61.152 62.100 -0.233 0.000 1.051 223 T CB 1.393 70.204 68.868 -0.095 0.000 0.999 223 T HN 0.776 nan 8.240 nan 0.000 0.474 224 L N 2.499 123.702 121.223 -0.035 0.000 2.421 224 L HA 0.494 4.834 4.340 0.000 0.000 0.263 224 L C 1.142 178.037 176.870 0.042 0.000 1.122 224 L CA -0.948 53.931 54.840 0.064 0.000 0.804 224 L CB 1.305 43.419 42.059 0.093 0.000 1.150 224 L HN 0.985 nan 8.230 nan 0.000 0.457 225 S N 0.523 116.258 115.700 0.058 0.000 2.693 225 S HA 0.462 4.932 4.470 0.000 0.000 0.276 225 S C 0.955 175.576 174.600 0.036 0.000 1.192 225 S CA -0.207 58.015 58.200 0.036 0.000 0.994 225 S CB 1.616 64.836 63.200 0.034 0.000 1.012 225 S HN 0.685 nan 8.310 nan 0.000 0.550 226 A N 0.851 123.686 122.820 0.025 0.000 1.917 226 A HA -0.131 4.189 4.320 0.000 0.000 0.219 226 A C 2.093 179.696 177.584 0.033 0.000 1.182 226 A CA 1.673 53.724 52.037 0.024 0.000 0.633 226 A CB -0.985 18.026 19.000 0.019 0.000 0.819 226 A HN 0.835 nan 8.150 nan 0.000 0.448 227 E N 0.260 120.480 120.200 0.033 0.000 2.106 227 E HA -0.129 4.221 4.350 0.000 0.000 0.192 227 E C 1.757 178.386 176.600 0.048 0.000 0.984 227 E CA 1.180 57.601 56.400 0.035 0.000 0.806 227 E CB -0.688 29.029 29.700 0.029 0.000 0.750 227 E HN 0.811 nan 8.360 nan 0.000 0.458 228 N N 0.558 119.298 118.700 0.067 0.000 2.166 228 N HA -0.082 4.658 4.740 0.000 0.000 0.186 228 N C 2.060 177.629 175.510 0.098 0.000 1.019 228 N CA 0.747 53.859 53.050 0.103 0.000 0.856 228 N CB -0.073 38.509 38.487 0.159 0.000 0.993 228 N HN 0.116 nan 8.380 nan 0.000 0.426 229 I N 0.983 121.600 120.570 0.079 0.000 2.202 229 I HA -0.209 3.961 4.170 0.000 0.000 0.242 229 I C 2.578 178.726 176.117 0.052 0.000 1.091 229 I CA 0.974 62.313 61.300 0.064 0.000 1.368 229 I CB -0.205 37.819 38.000 0.040 0.000 1.058 229 I HN 0.104 nan 8.210 nan 0.000 0.410 230 E N 1.629 121.856 120.200 0.045 0.000 2.097 230 E HA -0.320 4.030 4.350 0.000 0.000 0.196 230 E C 1.988 178.609 176.600 0.034 0.000 1.000 230 E CA 1.879 58.302 56.400 0.038 0.000 0.804 230 E CB -0.245 29.475 29.700 0.032 0.000 0.740 230 E HN 0.458 nan 8.360 nan 0.000 0.454 231 E N -0.801 119.419 120.200 0.033 0.000 2.204 231 E HA -0.241 4.109 4.350 0.000 0.000 0.195 231 E C 1.969 178.580 176.600 0.018 0.000 0.990 231 E CA 0.836 57.249 56.400 0.021 0.000 0.821 231 E CB 0.014 29.725 29.700 0.019 0.000 0.750 231 E HN 0.012 nan 8.360 nan 0.000 0.477 232 R N -0.178 120.341 120.500 0.033 0.000 2.062 232 R HA -0.009 4.331 4.340 0.000 0.000 0.226 232 R C 2.139 178.461 176.300 0.036 0.000 1.125 232 R CA 0.670 56.791 56.100 0.034 0.000 0.966 232 R CB -0.512 29.823 30.300 0.059 0.000 0.861 232 R HN 0.172 nan 8.270 nan 0.000 0.433 233 L N -0.231 121.018 121.223 0.044 0.000 2.083 233 L HA -0.113 4.227 4.340 0.000 0.000 0.209 233 L C 2.142 179.032 176.870 0.034 0.000 1.083 233 L CA 1.345 56.215 54.840 0.050 0.000 0.752 233 L CB -0.768 41.327 42.059 0.061 0.000 0.899 233 L HN -0.001 nan 8.230 nan 0.000 0.433 234 V N -0.509 119.420 119.914 0.025 0.000 2.270 234 V HA -0.277 3.843 4.120 0.000 0.000 0.245 234 V C 2.695 178.795 176.094 0.011 0.000 1.043 234 V CA 1.525 63.834 62.300 0.016 0.000 1.014 234 V CB -1.025 30.805 31.823 0.012 0.000 0.645 234 V HN 0.487 nan 8.190 nan 0.000 0.447 235 A N 1.046 123.871 122.820 0.008 0.000 1.892 235 A HA -0.261 4.060 4.320 0.000 0.000 0.218 235 A C 2.106 179.695 177.584 0.008 0.000 1.188 235 A CA 2.498 54.537 52.037 0.003 0.000 0.631 235 A CB -0.764 18.233 19.000 -0.004 0.000 0.822 235 A HN 0.736 nan 8.150 nan 0.000 0.447 236 I N -2.127 118.452 120.570 0.015 0.000 2.493 236 I HA 0.007 4.177 4.170 0.000 0.000 0.254 236 I C 2.290 178.411 176.117 0.005 0.000 1.160 236 I CA 1.512 62.820 61.300 0.013 0.000 1.445 236 I CB -0.664 37.349 38.000 0.022 0.000 1.086 236 I HN 0.159 nan 8.210 nan 0.000 0.433 237 A N 0.953 123.777 122.820 0.008 0.000 1.930 237 A HA -0.074 4.246 4.320 0.000 0.000 0.217 237 A C 1.834 179.417 177.584 -0.002 0.000 1.175 237 A CA 1.136 53.174 52.037 0.002 0.000 0.627 237 A CB -0.731 18.273 19.000 0.006 0.000 0.815 237 A HN 0.629 nan 8.150 nan 0.000 0.443 238 E N -0.571 119.629 120.200 -0.000 0.000 2.422 238 E HA 0.105 4.455 4.350 0.000 0.000 0.267 238 E C 0.610 177.209 176.600 -0.002 0.000 1.466 238 E CA -0.051 56.348 56.400 -0.002 0.000 1.767 238 E CB 0.032 29.731 29.700 -0.001 0.000 1.471 238 E HN 0.727 nan 8.360 nan 0.000 0.446 239 Q N -0.257 119.540 119.800 -0.004 0.000 2.010 239 Q HA 0.030 4.370 4.340 0.000 0.000 0.215 239 Q C -0.173 175.820 176.000 -0.011 0.000 0.697 239 Q CA -0.044 55.756 55.803 -0.005 0.000 0.855 239 Q CB 0.872 29.608 28.738 -0.003 0.000 1.235 239 Q HN 0.163 nan 8.270 nan 0.000 0.442 240 D N 0.000 120.391 120.400 -0.015 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 240 D CB 0.000 40.783 40.800 -0.027 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683