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 3pns_1_A DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELXDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDXIVTTGS VRLDGASLHF APXEFPAVPD FDVATAXKAA AQESGATVHX DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS XKEWQDXGVL NFEXESATLL DATA SEQUENCE TXCASSGLKA GCVAGVIINR TQKEIPDHAT LKETEARSIK VVVEAARKXL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.595 176.600 -0.008 0.000 0.988 8 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 8 K CB 0.000 32.502 32.500 0.003 0.000 1.064 9 T N -1.249 113.297 114.554 -0.013 0.000 2.743 9 T HA 0.486 4.836 4.350 0.000 0.000 0.292 9 T C 0.379 175.070 174.700 -0.015 0.000 0.972 9 T CA -0.773 61.311 62.100 -0.026 0.000 0.967 9 T CB 0.341 69.178 68.868 -0.051 0.000 0.926 9 T HN 0.443 nan 8.240 nan 0.000 0.459 10 V N 2.773 122.684 119.914 -0.005 0.000 2.924 10 V HA 0.356 4.476 4.120 0.000 0.000 0.305 10 V C 1.308 177.415 176.094 0.021 0.000 1.073 10 V CA -0.595 61.726 62.300 0.035 0.000 1.098 10 V CB -0.015 31.833 31.823 0.041 0.000 1.000 10 V HN 0.842 nan 8.190 nan 0.000 0.484 11 F N 1.741 121.649 119.950 -0.070 0.000 2.134 11 F HA -0.061 4.466 4.527 0.000 0.000 0.299 11 F C 2.038 177.665 175.800 -0.288 0.000 1.097 11 F CA 2.476 60.368 58.000 -0.178 0.000 1.264 11 F CB -0.013 38.868 39.000 -0.197 0.000 1.001 11 F HN 0.791 nan 8.300 nan 0.000 0.479 12 H N -0.914 118.226 119.070 0.117 0.000 2.439 12 H HA 0.192 4.748 4.556 0.000 0.000 0.299 12 H C 1.975 177.273 175.328 -0.050 0.000 1.033 12 H CA 1.301 57.375 56.048 0.044 0.000 1.348 12 H CB -0.179 29.616 29.762 0.055 0.000 1.449 12 H HN 0.153 nan 8.280 nan 0.000 0.544 13 L N -0.346 120.893 121.223 0.027 0.000 2.478 13 L HA 0.162 4.502 4.340 0.000 0.000 0.223 13 L C 1.212 178.134 176.870 0.088 0.000 1.140 13 L CA 0.527 55.398 54.840 0.052 0.000 0.842 13 L CB -0.283 41.761 42.059 -0.026 0.000 0.953 13 L HN 0.494 nan 8.230 nan 0.000 0.452 14 G N 1.543 110.308 108.800 -0.058 0.000 2.305 14 G HA2 -0.241 3.719 3.960 0.000 0.000 0.287 14 G HA3 -0.241 3.719 3.960 0.000 0.000 0.287 14 G C 0.154 175.053 174.900 -0.002 0.000 1.036 14 G CA 0.552 45.598 45.100 -0.089 0.000 0.887 14 G HN 0.346 nan 8.290 nan 0.000 0.505 15 V N -3.572 116.331 119.914 -0.019 0.000 3.126 15 V HA 1.015 5.135 4.120 0.000 0.000 0.314 15 V C 0.324 176.402 176.094 -0.027 0.000 1.138 15 V CA 0.040 62.321 62.300 -0.031 0.000 1.034 15 V CB 1.904 33.700 31.823 -0.045 0.000 1.075 15 V HN 1.122 nan 8.190 nan 0.000 0.442 16 T N -2.567 111.970 114.554 -0.028 0.000 2.927 16 T HA 0.492 4.842 4.350 0.000 0.000 0.286 16 T C 0.736 175.426 174.700 -0.018 0.000 1.040 16 T CA 0.282 62.370 62.100 -0.020 0.000 1.010 16 T CB 1.916 70.772 68.868 -0.020 0.000 1.177 16 T HN 0.964 nan 8.240 nan 0.000 0.546 17 E N 0.198 120.391 120.200 -0.011 0.000 2.110 17 E HA -0.108 4.242 4.350 0.000 0.000 0.193 17 E C 2.250 178.841 176.600 -0.015 0.000 0.988 17 E CA 1.112 57.506 56.400 -0.010 0.000 0.804 17 E CB -0.507 29.190 29.700 -0.005 0.000 0.745 17 E HN 0.760 nan 8.360 nan 0.000 0.458 18 A N 1.307 124.118 122.820 -0.015 0.000 1.978 18 A HA -0.216 4.104 4.320 0.000 0.000 0.220 18 A C 1.753 179.325 177.584 -0.021 0.000 1.170 18 A CA 1.764 53.791 52.037 -0.015 0.000 0.636 18 A CB -0.469 18.523 19.000 -0.014 0.000 0.810 18 A HN 0.274 nan 8.150 nan 0.000 0.448 19 D N -0.504 119.880 120.400 -0.027 0.000 2.221 19 D HA -0.106 4.534 4.640 0.000 0.000 0.204 19 D C 1.456 177.734 176.300 -0.037 0.000 0.982 19 D CA 0.890 54.867 54.000 -0.039 0.000 0.857 19 D CB -0.124 40.644 40.800 -0.054 0.000 0.934 19 D HN 0.310 nan 8.370 nan 0.000 0.475 20 L N 0.357 121.562 121.223 -0.030 0.000 2.418 20 L HA 0.042 4.382 4.340 0.000 0.000 0.218 20 L C 0.216 177.072 176.870 -0.023 0.000 1.125 20 L CA 0.414 55.237 54.840 -0.029 0.000 0.835 20 L CB -0.609 41.433 42.059 -0.028 0.000 0.953 20 L HN -0.069 nan 8.230 nan 0.000 0.454 21 N N 0.265 118.954 118.700 -0.020 0.000 2.740 21 N HA -0.193 4.547 4.740 0.000 0.000 0.248 21 N C 1.024 176.525 175.510 -0.016 0.000 1.062 21 N CA 1.027 54.068 53.050 -0.015 0.000 0.704 21 N CB -1.365 37.115 38.487 -0.012 0.000 0.968 21 N HN 0.478 nan 8.380 nan 0.000 0.547 22 G N -2.458 106.332 108.800 -0.018 0.000 2.162 22 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 22 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 22 G C 0.352 175.236 174.900 -0.027 0.000 0.976 22 G CA 0.705 45.794 45.100 -0.019 0.000 0.655 22 G HN 1.304 nan 8.290 nan 0.000 0.533 23 A N 0.375 123.175 122.820 -0.033 0.000 2.520 23 A HA 0.596 4.916 4.320 0.000 0.000 0.245 23 A C 1.448 178.992 177.584 -0.066 0.000 1.072 23 A CA 1.679 53.688 52.037 -0.048 0.000 0.761 23 A CB 0.210 19.181 19.000 -0.049 0.000 1.004 23 A HN 1.588 nan 8.150 nan 0.000 0.499 24 T N 0.298 114.804 114.554 -0.079 0.000 3.040 24 T HA 0.430 4.780 4.350 0.000 0.000 0.266 24 T C 0.015 174.615 174.700 -0.166 0.000 1.005 24 T CA 0.025 62.065 62.100 -0.100 0.000 0.906 24 T CB -0.497 68.332 68.868 -0.064 0.000 1.082 24 T HN 0.566 nan 8.240 nan 0.000 0.531 25 L N 1.372 122.489 121.223 -0.176 0.000 2.408 25 L HA 0.878 5.218 4.340 0.000 0.000 0.268 25 L C -1.470 175.254 176.870 -0.243 0.000 0.986 25 L CA -0.950 53.753 54.840 -0.229 0.000 0.820 25 L CB 1.927 43.905 42.059 -0.134 0.000 1.303 25 L HN 0.187 nan 8.230 nan 0.000 0.411 26 A N 5.383 127.993 122.820 -0.351 0.000 2.386 26 A HA 0.753 5.073 4.320 0.000 0.000 0.311 26 A C -1.063 176.453 177.584 -0.113 0.000 1.068 26 A CA -0.564 51.337 52.037 -0.226 0.000 0.743 26 A CB 1.179 20.014 19.000 -0.275 0.000 1.258 26 A HN 0.665 nan 8.150 nan 0.000 0.429 27 I N 2.697 123.246 120.570 -0.034 0.000 2.331 27 I HA 0.353 4.523 4.170 0.000 0.000 0.292 27 I C -0.370 175.778 176.117 0.051 0.000 0.998 27 I CA -0.287 61.019 61.300 0.010 0.000 1.267 27 I CB 1.277 39.278 38.000 0.003 0.000 1.386 27 I HN 0.604 nan 8.210 nan 0.000 0.476 28 I N 5.781 126.401 120.570 0.083 0.000 2.555 28 I HA 0.517 4.687 4.170 0.000 0.000 0.275 28 I C -2.704 173.462 176.117 0.081 0.000 1.082 28 I CA -1.974 59.392 61.300 0.110 0.000 1.167 28 I CB 0.863 38.968 38.000 0.174 0.000 1.312 28 I HN 0.208 nan 8.210 nan 0.000 0.493 29 P HA 0.242 nan 4.420 nan 0.000 0.278 29 P C 0.816 178.148 177.300 0.052 0.000 1.266 29 P CA -0.089 63.039 63.100 0.047 0.000 0.807 29 P CB 1.573 33.293 31.700 0.032 0.000 1.094 30 G N -0.390 108.432 108.800 0.036 0.000 2.396 30 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 30 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 30 G C 0.224 175.136 174.900 0.020 0.000 1.166 30 G CA 0.508 45.625 45.100 0.029 0.000 0.793 30 G HN 0.531 nan 8.290 nan 0.000 0.533 31 D N 0.034 120.444 120.400 0.016 0.000 2.274 31 D HA 0.326 4.966 4.640 0.000 0.000 0.239 31 D C -1.492 174.821 176.300 0.022 0.000 1.104 31 D CA -2.513 51.492 54.000 0.007 0.000 0.840 31 D CB 2.017 42.817 40.800 0.000 0.000 1.100 31 D HN -0.105 nan 8.370 nan 0.000 0.477 32 P HA -0.165 nan 4.420 nan 0.000 0.217 32 P C 0.775 178.106 177.300 0.052 0.000 1.148 32 P CA 1.411 64.546 63.100 0.058 0.000 0.834 32 P CB 0.192 31.922 31.700 0.050 0.000 0.783 33 A N -0.862 121.972 122.820 0.024 0.000 2.209 33 A HA -0.078 4.242 4.320 0.000 0.000 0.212 33 A C 2.059 179.638 177.584 -0.007 0.000 1.158 33 A CA 0.787 52.830 52.037 0.011 0.000 0.742 33 A CB -0.661 18.340 19.000 0.002 0.000 0.790 33 A HN 0.098 nan 8.150 nan 0.000 0.472 34 R N -0.925 119.572 120.500 -0.006 0.000 2.254 34 R HA 0.082 4.422 4.340 0.000 0.000 0.195 34 R C 1.661 177.933 176.300 -0.047 0.000 0.957 34 R CA 0.723 56.810 56.100 -0.022 0.000 1.024 34 R CB -0.179 30.116 30.300 -0.008 0.000 0.952 34 R HN 0.402 nan 8.270 nan 0.000 0.484 35 V N 1.566 121.459 119.914 -0.036 0.000 2.261 35 V HA -0.300 3.820 4.120 0.000 0.000 0.246 35 V C 2.572 178.504 176.094 -0.271 0.000 1.047 35 V CA 2.003 64.262 62.300 -0.068 0.000 1.015 35 V CB -0.509 31.348 31.823 0.055 0.000 0.642 35 V HN 0.349 nan 8.190 nan 0.000 0.446 36 Q N 0.137 119.705 119.800 -0.387 0.000 2.124 36 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 36 Q C 2.372 178.179 176.000 -0.320 0.000 0.977 36 Q CA 1.991 57.411 55.803 -0.639 0.000 0.850 36 Q CB -0.166 28.313 28.738 -0.433 0.000 0.901 36 Q HN 0.623 nan 8.270 nan 0.000 0.429 37 K N 0.187 120.480 120.400 -0.179 0.000 2.097 37 K HA -0.149 4.171 4.320 0.000 0.000 0.206 37 K C 1.889 178.430 176.600 -0.097 0.000 1.049 37 K CA 1.332 57.554 56.287 -0.108 0.000 0.933 37 K CB -0.070 32.389 32.500 -0.068 0.000 0.717 37 K HN 0.291 nan 8.250 nan 0.000 0.442 38 I N 0.610 121.118 120.570 -0.104 0.000 2.286 38 I HA -0.177 3.993 4.170 0.000 0.000 0.245 38 I C 2.405 178.476 176.117 -0.078 0.000 1.104 38 I CA 0.954 62.211 61.300 -0.072 0.000 1.397 38 I CB -0.239 37.732 38.000 -0.049 0.000 1.072 38 I HN 0.189 nan 8.210 nan 0.000 0.417 39 A N 0.388 123.130 122.820 -0.130 0.000 1.972 39 A HA -0.207 4.113 4.320 0.000 0.000 0.219 39 A C 2.097 179.642 177.584 -0.064 0.000 1.169 39 A CA 1.544 53.523 52.037 -0.097 0.000 0.635 39 A CB -0.551 18.350 19.000 -0.165 0.000 0.810 39 A HN 0.447 nan 8.150 nan 0.000 0.446 40 E N -0.452 119.696 120.200 -0.088 0.000 2.478 40 E HA 0.093 4.443 4.350 0.000 0.000 0.198 40 E C 0.257 176.839 176.600 -0.029 0.000 1.046 40 E CA -0.290 56.083 56.400 -0.046 0.000 0.870 40 E CB -0.131 29.538 29.700 -0.051 0.000 0.818 40 E HN 0.590 nan 8.360 nan 0.000 0.527 44 N N 0.329 119.048 118.700 0.032 0.000 2.714 44 N HA -0.104 4.636 4.740 0.000 0.000 0.253 44 N C -2.435 173.118 175.510 0.071 0.000 1.024 44 N CA 0.346 53.423 53.050 0.044 0.000 0.726 44 N CB -1.071 37.435 38.487 0.033 0.000 0.908 44 N HN 0.297 nan 8.380 nan 0.000 0.542 45 P HA 0.136 nan 4.420 nan 0.000 0.267 45 P C -0.118 177.316 177.300 0.224 0.000 1.205 45 P CA 0.103 63.306 63.100 0.172 0.000 0.765 45 P CB 1.016 32.807 31.700 0.151 0.000 0.828 46 V N 5.224 125.279 119.914 0.234 0.000 2.577 46 V HA 0.222 4.342 4.120 0.000 0.000 0.303 46 V C -0.073 175.968 176.094 -0.089 0.000 1.042 46 V CA -0.841 61.527 62.300 0.112 0.000 0.872 46 V CB 1.484 33.331 31.823 0.041 0.000 0.998 46 V HN 0.447 nan 8.190 nan 0.000 0.423 47 F N 4.917 124.571 119.950 -0.493 0.000 2.543 47 F HA 0.283 4.810 4.527 0.000 0.000 0.375 47 F C 0.753 176.281 175.800 -0.452 0.000 1.075 47 F CA 0.350 57.761 58.000 -0.982 0.000 1.225 47 F CB 0.548 39.128 39.000 -0.700 0.000 1.099 47 F HN 0.445 nan 8.300 nan 0.000 0.561 48 L N 4.662 125.186 121.223 -1.166 0.000 2.349 48 L HA 0.501 4.841 4.340 0.000 0.000 0.200 48 L C 0.552 176.845 176.870 -0.962 0.000 1.064 48 L CA 0.423 54.805 54.840 -0.763 0.000 0.821 48 L CB -0.309 41.506 42.059 -0.406 0.000 1.027 48 L HN 0.743 nan 8.230 nan 0.000 0.476 49 A N -1.009 121.047 122.820 -1.273 0.000 2.583 49 A HA 0.586 4.906 4.320 0.000 0.000 0.292 49 A C -1.275 176.044 177.584 -0.442 0.000 1.045 49 A CA -0.278 51.321 52.037 -0.730 0.000 0.672 49 A CB 1.546 20.420 19.000 -0.210 0.000 1.283 49 A HN -0.139 nan 8.150 nan 0.000 0.419 50 S N 0.723 116.299 115.700 -0.207 0.000 2.736 50 S HA 0.661 5.131 4.470 0.000 0.000 0.285 50 S C -1.679 172.707 174.600 -0.356 0.000 1.163 50 S CA -0.480 57.697 58.200 -0.038 0.000 1.025 50 S CB 0.401 63.734 63.200 0.221 0.000 1.030 50 S HN 0.709 nan 8.310 nan 0.000 0.486 51 H N 4.272 123.438 119.070 0.160 0.000 2.840 51 H HA 0.517 5.073 4.556 0.000 0.000 0.340 51 H C 0.587 176.005 175.328 0.150 0.000 1.004 51 H CA -0.516 55.622 56.048 0.149 0.000 1.288 51 H CB 1.394 31.248 29.762 0.154 0.000 1.607 51 H HN 0.785 nan 8.280 nan 0.000 0.522 52 R N 0.674 121.273 120.500 0.164 0.000 3.853 52 R HA -0.232 4.108 4.340 0.000 0.000 0.440 52 R C 1.077 177.330 176.300 -0.079 0.000 0.241 52 R CA 1.735 57.855 56.100 0.034 0.000 1.395 52 R CB -0.853 29.468 30.300 0.035 0.000 0.984 52 R HN 0.718 nan 8.270 nan 0.000 0.570 53 E N 1.694 121.706 120.200 -0.314 0.000 2.502 53 E HA -0.037 4.313 4.350 0.000 0.000 0.194 53 E C -0.229 176.180 176.600 -0.318 0.000 1.062 53 E CA 0.831 57.027 56.400 -0.339 0.000 0.867 53 E CB 0.059 29.530 29.700 -0.382 0.000 0.888 53 E HN 0.440 nan 8.360 nan 0.000 0.510 54 Y N 1.529 121.893 120.300 0.107 0.000 2.518 54 Y HA 0.319 4.869 4.550 0.000 0.000 0.344 54 Y C 0.129 176.094 175.900 0.108 0.000 0.982 54 Y CA -0.611 57.555 58.100 0.110 0.000 1.234 54 Y CB 1.310 39.850 38.460 0.134 0.000 1.114 54 Y HN -0.265 nan 8.280 nan 0.000 0.515 55 T N 4.049 118.744 114.554 0.235 0.000 2.779 55 T HA 0.587 4.937 4.350 0.000 0.000 0.280 55 T C -0.584 174.244 174.700 0.212 0.000 0.987 55 T CA -0.619 61.616 62.100 0.226 0.000 0.966 55 T CB 0.832 69.864 68.868 0.274 0.000 0.933 55 T HN 0.249 nan 8.240 nan 0.000 0.442 56 V N 4.646 124.607 119.914 0.080 0.000 2.444 56 V HA 0.521 4.641 4.120 0.000 0.000 0.294 56 V C -1.146 174.915 176.094 -0.056 0.000 1.022 56 V CA -0.948 61.376 62.300 0.039 0.000 0.850 56 V CB 0.948 32.745 31.823 -0.042 0.000 0.992 56 V HN 0.832 nan 8.190 nan 0.000 0.426 57 Y N 2.911 123.192 120.300 -0.033 0.000 2.524 57 Y HA 0.689 5.239 4.550 0.000 0.000 0.344 57 Y C 0.300 176.187 175.900 -0.023 0.000 1.012 57 Y CA -0.767 57.322 58.100 -0.018 0.000 1.068 57 Y CB 2.250 40.737 38.460 0.045 0.000 1.249 57 Y HN 0.504 nan 8.280 nan 0.000 0.468 58 R N 1.523 122.099 120.500 0.128 0.000 2.711 58 R HA 0.916 5.256 4.340 0.000 0.000 0.284 58 R C -1.450 174.914 176.300 0.105 0.000 0.968 58 R CA -0.456 55.688 56.100 0.073 0.000 0.924 58 R CB 1.547 31.856 30.300 0.014 0.000 1.162 58 R HN 0.831 nan 8.270 nan 0.000 0.465 59 A N 2.477 125.336 122.820 0.064 0.000 2.529 59 A HA 0.514 4.834 4.320 0.000 0.000 0.296 59 A C -1.664 175.935 177.584 0.025 0.000 1.205 59 A CA -0.785 51.284 52.037 0.054 0.000 0.671 59 A CB 1.670 20.701 19.000 0.053 0.000 1.301 59 A HN 0.715 nan 8.150 nan 0.000 0.450 60 E N -0.596 119.615 120.200 0.019 0.000 2.234 60 E HA 0.558 4.908 4.350 0.000 0.000 0.266 60 E C -1.797 174.804 176.600 0.003 0.000 0.877 60 E CA -0.527 55.877 56.400 0.008 0.000 0.758 60 E CB 2.538 32.243 29.700 0.008 0.000 1.170 60 E HN 0.418 nan 8.360 nan 0.000 0.415 61 L N 3.449 124.670 121.223 -0.004 0.000 2.372 61 L HA 0.371 4.711 4.340 0.000 0.000 0.274 61 L C -0.937 175.928 176.870 -0.008 0.000 0.988 61 L CA -0.180 54.656 54.840 -0.007 0.000 0.833 61 L CB 1.112 43.164 42.059 -0.011 0.000 1.236 61 L HN 0.494 nan 8.230 nan 0.000 0.410 62 D N 4.625 125.021 120.400 -0.006 0.000 2.701 62 D HA -0.204 4.436 4.640 0.000 0.000 0.235 62 D C 1.118 177.415 176.300 -0.005 0.000 1.155 62 D CA 1.589 55.586 54.000 -0.006 0.000 0.649 62 D CB -0.945 39.850 40.800 -0.007 0.000 1.050 62 D HN 1.224 nan 8.370 nan 0.000 0.425 63 G N -0.595 108.203 108.800 -0.004 0.000 2.159 63 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 63 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 63 G C 0.139 175.036 174.900 -0.005 0.000 0.977 63 G CA 0.515 45.613 45.100 -0.003 0.000 0.652 63 G HN 0.500 nan 8.290 nan 0.000 0.531 64 Q N 0.356 120.151 119.800 -0.007 0.000 2.337 64 Q HA 0.578 4.918 4.340 0.000 0.000 0.266 64 Q C -0.299 175.693 176.000 -0.012 0.000 1.023 64 Q CA -0.507 55.289 55.803 -0.011 0.000 0.829 64 Q CB 1.823 30.552 28.738 -0.015 0.000 1.306 64 Q HN 0.209 nan 8.270 nan 0.000 0.449 65 S N 1.375 117.067 115.700 -0.013 0.000 2.549 65 S HA 0.277 4.747 4.470 0.000 0.000 0.283 65 S C -0.051 174.536 174.600 -0.023 0.000 1.320 65 S CA -0.551 57.641 58.200 -0.013 0.000 1.058 65 S CB 0.391 63.582 63.200 -0.015 0.000 0.882 65 S HN 0.445 nan 8.310 nan 0.000 0.498 66 V N 1.228 121.132 119.914 -0.017 0.000 2.962 66 V HA 0.850 4.970 4.120 0.000 0.000 0.313 66 V C -0.611 175.473 176.094 -0.016 0.000 1.099 66 V CA -0.835 61.448 62.300 -0.029 0.000 0.971 66 V CB 1.815 33.623 31.823 -0.026 0.000 1.028 66 V HN 0.492 nan 8.190 nan 0.000 0.430 67 V N 2.952 122.847 119.914 -0.033 0.000 2.581 67 V HA 0.701 4.821 4.120 0.000 0.000 0.303 67 V C -0.329 175.771 176.094 0.010 0.000 1.041 67 V CA -0.500 61.795 62.300 -0.007 0.000 0.907 67 V CB 1.939 33.745 31.823 -0.028 0.000 0.994 67 V HN 0.849 nan 8.190 nan 0.000 0.442 68 V N 2.929 122.879 119.914 0.061 0.000 2.487 68 V HA 0.550 4.670 4.120 0.000 0.000 0.298 68 V C -0.522 175.641 176.094 0.114 0.000 1.028 68 V CA -0.465 61.878 62.300 0.071 0.000 0.860 68 V CB 1.604 33.464 31.823 0.061 0.000 0.991 68 V HN 1.000 nan 8.190 nan 0.000 0.427 69 C N 4.913 124.280 119.300 0.112 0.000 2.516 69 C HA 0.701 5.161 4.460 0.000 0.000 0.338 69 C C 0.514 175.600 174.990 0.160 0.000 1.132 69 C CA -0.327 58.779 59.018 0.147 0.000 1.310 69 C CB 0.971 28.795 27.740 0.139 0.000 1.898 69 C HN 1.080 nan 8.230 nan 0.000 0.452 70 S N 3.311 119.117 115.700 0.177 0.000 2.603 70 S HA 0.495 4.965 4.470 0.000 0.000 0.268 70 S C 0.817 175.544 174.600 0.213 0.000 1.317 70 S CA 0.415 58.704 58.200 0.149 0.000 1.012 70 S CB 1.324 64.588 63.200 0.107 0.000 0.926 70 S HN 1.098 nan 8.310 nan 0.000 0.539 71 T N -2.610 112.033 114.554 0.149 0.000 3.004 71 T HA 0.553 4.903 4.350 0.000 0.000 0.266 71 T C 1.093 175.836 174.700 0.072 0.000 0.986 71 T CA 0.325 62.542 62.100 0.196 0.000 0.902 71 T CB -0.690 68.260 68.868 0.137 0.000 1.118 71 T HN 1.963 nan 8.240 nan 0.000 0.522 72 G N 1.763 110.548 108.800 -0.025 0.000 2.782 72 G HA2 -0.119 3.841 3.960 0.000 0.000 0.228 72 G HA3 -0.119 3.841 3.960 0.000 0.000 0.228 72 G C -0.594 174.290 174.900 -0.028 0.000 1.372 72 G CA -0.504 44.549 45.100 -0.079 0.000 0.862 72 G HN 0.643 nan 8.290 nan 0.000 0.547 73 I N 2.119 122.668 120.570 -0.036 0.000 2.371 73 I HA 0.523 4.693 4.170 0.000 0.000 0.290 73 I C 1.117 177.231 176.117 -0.005 0.000 1.028 73 I CA 0.943 62.233 61.300 -0.016 0.000 1.345 73 I CB 0.554 38.538 38.000 -0.027 0.000 1.407 73 I HN 1.999 nan 8.210 nan 0.000 0.501 74 G N 3.940 112.744 108.800 0.008 0.000 2.663 74 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 74 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 74 G C 0.541 175.447 174.900 0.010 0.000 1.246 74 G CA -0.465 44.641 45.100 0.010 0.000 0.795 74 G HN 0.920 nan 8.290 nan 0.000 0.627 75 G N 0.341 109.145 108.800 0.006 0.000 2.440 75 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 75 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 75 G C 0.119 175.019 174.900 0.000 0.000 1.154 75 G CA 2.180 47.281 45.100 0.002 0.000 0.767 75 G HN 0.690 nan 8.290 nan 0.000 0.552 76 P HA -0.091 nan 4.420 nan 0.000 0.215 76 P C 2.454 179.761 177.300 0.012 0.000 1.157 76 P CA 2.245 65.333 63.100 -0.021 0.000 0.863 76 P CB -0.231 31.450 31.700 -0.032 0.000 0.787 77 S N -1.759 113.961 115.700 0.034 0.000 2.399 77 S HA -0.130 4.340 4.470 0.000 0.000 0.231 77 S C 1.894 176.593 174.600 0.164 0.000 1.022 77 S CA 1.870 60.133 58.200 0.105 0.000 0.983 77 S CB -1.992 61.229 63.200 0.035 0.000 0.803 77 S HN 0.098 nan 8.310 nan 0.000 0.480 78 T N 2.853 117.455 114.554 0.080 0.000 2.777 78 T HA -0.072 4.278 4.350 0.000 0.000 0.266 78 T C 2.337 177.030 174.700 -0.012 0.000 1.040 78 T CA 1.623 63.755 62.100 0.054 0.000 1.141 78 T CB -0.669 68.203 68.868 0.006 0.000 0.868 78 T HN 0.788 nan 8.240 nan 0.000 0.444 79 S N 1.413 117.103 115.700 -0.016 0.000 2.399 79 S HA -0.034 4.436 4.470 0.000 0.000 0.231 79 S C 2.060 176.638 174.600 -0.036 0.000 1.022 79 S CA 0.707 58.891 58.200 -0.028 0.000 0.983 79 S CB -0.774 62.502 63.200 0.126 0.000 0.803 79 S HN 0.491 nan 8.310 nan 0.000 0.480 80 I N 2.190 122.727 120.570 -0.055 0.000 2.202 80 I HA -0.116 4.054 4.170 0.000 0.000 0.242 80 I C 3.119 179.112 176.117 -0.207 0.000 1.091 80 I CA 1.158 62.364 61.300 -0.156 0.000 1.368 80 I CB -0.706 37.111 38.000 -0.306 0.000 1.058 80 I HN 0.429 nan 8.210 nan 0.000 0.410 81 A N 0.410 123.107 122.820 -0.206 0.000 1.877 81 A HA -0.157 4.163 4.320 0.000 0.000 0.216 81 A C 2.419 179.959 177.584 -0.074 0.000 1.186 81 A CA 1.869 53.786 52.037 -0.201 0.000 0.620 81 A CB -0.995 18.004 19.000 -0.002 0.000 0.822 81 A HN 0.244 nan 8.150 nan 0.000 0.443 82 V N 0.214 120.053 119.914 -0.125 0.000 2.307 82 V HA -0.238 3.882 4.120 0.000 0.000 0.245 82 V C 2.625 178.615 176.094 -0.173 0.000 1.045 82 V CA 2.426 64.556 62.300 -0.282 0.000 1.024 82 V CB -0.768 30.710 31.823 -0.576 0.000 0.651 82 V HN 0.778 nan 8.190 nan 0.000 0.449 83 E N 0.910 121.035 120.200 -0.125 0.000 2.077 83 E HA -0.239 4.111 4.350 0.000 0.000 0.193 83 E C 2.052 178.657 176.600 0.008 0.000 0.989 83 E CA 1.927 58.302 56.400 -0.042 0.000 0.800 83 E CB -0.277 29.429 29.700 0.010 0.000 0.746 83 E HN 0.689 nan 8.360 nan 0.000 0.452 84 E N -0.034 120.164 120.200 -0.003 0.000 2.107 84 E HA -0.087 4.263 4.350 0.000 0.000 0.191 84 E C 2.281 178.911 176.600 0.049 0.000 0.982 84 E CA 0.966 57.378 56.400 0.020 0.000 0.809 84 E CB -0.140 29.558 29.700 -0.003 0.000 0.756 84 E HN 0.309 nan 8.360 nan 0.000 0.459 85 L N 0.824 122.100 121.223 0.089 0.000 2.083 85 L HA -0.184 4.156 4.340 0.000 0.000 0.209 85 L C 2.601 179.577 176.870 0.176 0.000 1.083 85 L CA 0.998 55.928 54.840 0.150 0.000 0.752 85 L CB -0.494 41.734 42.059 0.281 0.000 0.899 85 L HN 0.136 nan 8.230 nan 0.000 0.433 86 A N -0.445 122.510 122.820 0.225 0.000 1.933 86 A HA -0.242 4.078 4.320 0.000 0.000 0.218 86 A C 2.218 179.857 177.584 0.092 0.000 1.175 86 A CA 1.446 53.592 52.037 0.182 0.000 0.628 86 A CB -0.449 18.633 19.000 0.137 0.000 0.814 86 A HN 0.475 nan 8.150 nan 0.000 0.444 87 Q N -0.702 119.139 119.800 0.068 0.000 2.291 87 Q HA -0.010 4.330 4.340 0.000 0.000 0.206 87 Q C 1.341 177.363 176.000 0.037 0.000 0.976 87 Q CA 0.944 56.775 55.803 0.046 0.000 0.875 87 Q CB -0.204 28.559 28.738 0.042 0.000 0.927 87 Q HN 0.663 nan 8.270 nan 0.000 0.450 88 L N -1.407 119.839 121.223 0.038 0.000 2.607 88 L HA 0.227 4.567 4.340 0.000 0.000 0.228 88 L C 0.966 177.842 176.870 0.011 0.000 1.123 88 L CA 0.357 55.209 54.840 0.019 0.000 0.890 88 L CB 0.428 42.495 42.059 0.013 0.000 1.103 88 L HN 0.370 nan 8.230 nan 0.000 0.468 89 G N -0.148 108.665 108.800 0.021 0.000 2.184 89 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 89 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 89 G C 0.158 175.050 174.900 -0.012 0.000 0.995 89 G CA -0.264 44.841 45.100 0.008 0.000 0.651 89 G HN 0.036 nan 8.290 nan 0.000 0.511 90 V N 1.582 121.485 119.914 -0.019 0.000 2.555 90 V HA 0.465 4.585 4.120 0.000 0.000 0.286 90 V C 1.366 177.414 176.094 -0.077 0.000 1.044 90 V CA 0.094 62.312 62.300 -0.137 0.000 1.026 90 V CB 1.433 33.088 31.823 -0.280 0.000 0.981 90 V HN 0.320 nan 8.190 nan 0.000 0.480 91 R N 1.721 122.138 120.500 -0.139 0.000 2.469 91 R HA 0.233 4.573 4.340 0.000 0.000 0.250 91 R C 0.058 176.368 176.300 0.017 0.000 0.909 91 R CA 0.126 56.235 56.100 0.016 0.000 1.050 91 R CB 0.980 31.290 30.300 0.015 0.000 1.256 91 R HN 0.660 nan 8.270 nan 0.000 0.550 92 T N 1.073 115.496 114.554 -0.219 0.000 2.881 92 T HA 0.603 4.953 4.350 0.000 0.000 0.290 92 T C -1.163 173.322 174.700 -0.359 0.000 1.000 92 T CA -0.279 61.754 62.100 -0.112 0.000 0.978 92 T CB 1.410 70.230 68.868 -0.080 0.000 0.997 92 T HN -0.177 nan 8.240 nan 0.000 0.443 93 F N 2.682 122.625 119.950 -0.012 0.000 2.507 93 F HA 0.598 5.126 4.527 0.000 0.000 0.328 93 F C -0.833 174.960 175.800 -0.012 0.000 1.136 93 F CA -1.079 56.913 58.000 -0.013 0.000 0.930 93 F CB 1.474 40.461 39.000 -0.021 0.000 1.166 93 F HN 0.216 nan 8.300 nan 0.000 0.436 94 L N 4.016 125.307 121.223 0.113 0.000 2.318 94 L HA 0.489 4.829 4.340 0.000 0.000 0.277 94 L C -0.111 176.801 176.870 0.069 0.000 1.008 94 L CA -0.645 54.235 54.840 0.066 0.000 0.846 94 L CB 1.156 43.227 42.059 0.019 0.000 1.220 94 L HN 0.423 nan 8.230 nan 0.000 0.423 95 R N 2.629 123.169 120.500 0.066 0.000 2.340 95 R HA 0.671 5.011 4.340 0.000 0.000 0.300 95 R C -1.169 175.150 176.300 0.032 0.000 1.069 95 R CA -0.140 55.993 56.100 0.054 0.000 0.984 95 R CB 1.201 31.527 30.300 0.043 0.000 1.003 95 R HN 0.367 nan 8.270 nan 0.000 0.459 96 V N 4.129 124.060 119.914 0.028 0.000 2.823 96 V HA 0.976 5.096 4.120 0.000 0.000 0.312 96 V C -0.402 175.702 176.094 0.017 0.000 1.072 96 V CA 0.270 62.580 62.300 0.017 0.000 0.937 96 V CB 1.800 33.630 31.823 0.011 0.000 1.013 96 V HN 0.980 nan 8.190 nan 0.000 0.430 97 G N 2.969 111.777 108.800 0.012 0.000 2.548 97 G HA2 0.664 4.624 3.960 0.000 0.000 0.301 97 G HA3 0.664 4.624 3.960 0.000 0.000 0.301 97 G C -0.730 174.176 174.900 0.011 0.000 1.349 97 G CA 0.126 45.234 45.100 0.014 0.000 0.792 97 G HN 1.145 nan 8.290 nan 0.000 0.481 98 T N -2.736 111.827 114.554 0.014 0.000 2.930 98 T HA 0.831 5.181 4.350 0.000 0.000 0.290 98 T C -0.376 174.336 174.700 0.021 0.000 1.052 98 T CA -0.548 61.560 62.100 0.014 0.000 1.017 98 T CB 2.203 71.079 68.868 0.013 0.000 1.137 98 T HN 1.053 nan 8.240 nan 0.000 0.511 99 T N -0.985 113.580 114.554 0.018 0.000 2.792 99 T HA 0.672 5.022 4.350 0.000 0.000 0.303 99 T C -0.911 173.798 174.700 0.016 0.000 1.310 99 T CA -0.383 61.730 62.100 0.021 0.000 1.007 99 T CB 1.363 70.239 68.868 0.012 0.000 1.335 99 T HN 1.182 nan 8.240 nan 0.000 0.504 100 G N 0.998 109.810 108.800 0.021 0.000 2.417 100 G HA2 0.674 4.634 3.960 0.000 0.000 0.320 100 G HA3 0.674 4.634 3.960 0.000 0.000 0.320 100 G C -0.274 174.629 174.900 0.006 0.000 1.204 100 G CA -0.160 44.947 45.100 0.013 0.000 0.923 100 G HN 0.914 nan 8.290 nan 0.000 0.466 101 A N 1.999 124.804 122.820 -0.025 0.000 2.302 101 A HA 0.653 4.973 4.320 0.000 0.000 0.285 101 A C 0.931 178.497 177.584 -0.031 0.000 1.105 101 A CA -0.616 51.384 52.037 -0.062 0.000 0.816 101 A CB 0.471 19.392 19.000 -0.132 0.000 1.067 101 A HN 1.290 nan 8.150 nan 0.000 0.489 102 I N -2.582 117.966 120.570 -0.037 0.000 4.050 102 I HA 0.288 4.458 4.170 0.000 0.000 0.327 102 I C -0.340 175.770 176.117 -0.010 0.000 1.473 102 I CA -0.312 60.995 61.300 0.012 0.000 1.124 102 I CB 0.219 38.265 38.000 0.077 0.000 1.129 102 I HN 0.299 nan 8.210 nan 0.000 0.428 103 Q N 1.749 121.501 119.800 -0.080 0.000 2.306 103 Q HA 0.446 4.786 4.340 0.000 0.000 0.265 103 Q C -1.978 173.962 176.000 -0.099 0.000 1.022 103 Q CA -1.923 53.835 55.803 -0.075 0.000 0.853 103 Q CB 2.105 30.749 28.738 -0.157 0.000 1.327 103 Q HN -0.056 nan 8.270 nan 0.000 0.449 104 P HA -0.139 nan 4.420 nan 0.000 0.217 104 P C 0.781 178.090 177.300 0.015 0.000 1.150 104 P CA 1.442 64.557 63.100 0.025 0.000 0.832 104 P CB 0.074 31.821 31.700 0.079 0.000 0.787 105 H N -1.767 117.289 119.070 -0.023 0.000 2.543 105 H HA 0.170 4.726 4.556 0.000 0.000 0.269 105 H C -0.274 175.037 175.328 -0.028 0.000 1.005 105 H CA 0.123 56.170 56.048 -0.001 0.000 1.146 105 H CB -0.665 29.112 29.762 0.026 0.000 1.353 105 H HN -0.068 nan 8.280 nan 0.000 0.595 106 V N 3.102 122.723 119.914 -0.489 0.000 2.347 106 V HA 0.156 4.276 4.120 0.000 0.000 0.280 106 V C -0.187 175.797 176.094 -0.184 0.000 1.021 106 V CA -0.885 61.112 62.300 -0.505 0.000 0.847 106 V CB 1.245 32.639 31.823 -0.715 0.000 0.990 106 V HN 0.354 nan 8.190 nan 0.000 0.444 107 N N 2.656 121.333 118.700 -0.038 0.000 2.466 107 N HA 0.450 5.190 4.740 0.000 0.000 0.294 107 N C -0.317 175.196 175.510 0.006 0.000 1.129 107 N CA -0.532 52.518 53.050 -0.001 0.000 0.931 107 N CB 2.235 40.743 38.487 0.034 0.000 1.193 107 N HN 0.338 nan 8.380 nan 0.000 0.500 108 V N 1.073 120.987 119.914 0.001 0.000 2.617 108 V HA 0.181 4.301 4.120 0.000 0.000 0.304 108 V C 1.529 177.629 176.094 0.010 0.000 1.040 108 V CA 1.609 63.910 62.300 0.003 0.000 1.149 108 V CB 0.097 31.921 31.823 0.002 0.000 0.914 108 V HN 1.067 nan 8.190 nan 0.000 0.487 109 G N 3.748 112.554 108.800 0.009 0.000 2.254 109 G HA2 -0.189 3.772 3.960 0.000 0.000 0.225 109 G HA3 -0.189 3.772 3.960 0.000 0.000 0.225 109 G C 0.059 174.973 174.900 0.022 0.000 1.003 109 G CA 0.078 45.184 45.100 0.009 0.000 0.622 109 G HN 0.662 nan 8.290 nan 0.000 0.507 113 V N 4.263 124.190 119.914 0.022 0.000 2.370 113 V HA 0.353 4.473 4.120 0.000 0.000 0.279 113 V C 0.399 176.491 176.094 -0.003 0.000 1.029 113 V CA -0.403 61.896 62.300 -0.002 0.000 0.870 113 V CB 1.645 33.456 31.823 -0.021 0.000 0.984 113 V HN 0.718 nan 8.190 nan 0.000 0.451 114 T N 3.664 118.212 114.554 -0.010 0.000 2.834 114 T HA 0.151 4.501 4.350 0.000 0.000 0.298 114 T C 1.280 175.974 174.700 -0.010 0.000 0.966 114 T CA 0.419 62.510 62.100 -0.014 0.000 1.141 114 T CB 0.878 69.734 68.868 -0.020 0.000 0.905 114 T HN 0.987 nan 8.240 nan 0.000 0.535 115 T N 0.163 114.714 114.554 -0.004 0.000 3.044 115 T HA 0.457 4.807 4.350 0.000 0.000 0.250 115 T C 0.829 175.535 174.700 0.009 0.000 1.081 115 T CA 0.040 62.147 62.100 0.011 0.000 1.040 115 T CB 0.350 69.233 68.868 0.025 0.000 0.962 115 T HN 0.779 nan 8.240 nan 0.000 0.506 116 G N -0.214 108.579 108.800 -0.011 0.000 2.556 116 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 116 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 116 G C -1.609 173.262 174.900 -0.049 0.000 1.516 116 G CA -0.741 44.347 45.100 -0.020 0.000 0.824 116 G HN 0.149 nan 8.290 nan 0.000 0.535 117 S N -0.478 115.191 115.700 -0.051 0.000 2.482 117 S HA 0.578 5.048 4.470 0.000 0.000 0.303 117 S C 0.242 174.771 174.600 -0.118 0.000 1.091 117 S CA -0.602 57.542 58.200 -0.092 0.000 1.057 117 S CB 1.845 65.006 63.200 -0.066 0.000 1.031 117 S HN 0.786 nan 8.310 nan 0.000 0.485 118 V N 3.840 123.620 119.914 -0.222 0.000 2.485 118 V HA 0.105 4.225 4.120 0.000 0.000 0.287 118 V C 0.752 176.744 176.094 -0.170 0.000 1.022 118 V CA 0.187 62.318 62.300 -0.282 0.000 1.067 118 V CB -0.399 31.030 31.823 -0.657 0.000 0.967 118 V HN 0.708 nan 8.190 nan 0.000 0.479 119 R N 5.228 125.688 120.500 -0.067 0.000 3.266 119 R HA 0.303 4.643 4.340 0.000 0.000 0.224 119 R C 0.071 176.403 176.300 0.055 0.000 1.525 119 R CA -0.123 55.982 56.100 0.008 0.000 1.364 119 R CB -0.042 30.290 30.300 0.052 0.000 1.276 119 R HN 0.679 nan 8.270 nan 0.000 0.660 120 L N 1.770 123.031 121.223 0.064 0.000 2.851 120 L HA 0.107 4.447 4.340 0.000 0.000 0.237 120 L C 0.402 177.370 176.870 0.163 0.000 1.257 120 L CA -0.281 54.674 54.840 0.192 0.000 1.061 120 L CB -0.706 41.523 42.059 0.284 0.000 1.372 120 L HN 0.473 nan 8.230 nan 0.000 0.493 121 D N -1.192 119.274 120.400 0.111 0.000 2.595 121 D HA 0.331 4.971 4.640 0.000 0.000 0.268 121 D C 0.837 177.198 176.300 0.102 0.000 1.181 121 D CA -0.193 53.860 54.000 0.090 0.000 1.085 121 D CB 1.481 42.316 40.800 0.058 0.000 1.186 121 D HN -0.075 nan 8.370 nan 0.000 0.621 122 G N -1.391 107.455 108.800 0.077 0.000 2.780 122 G HA2 0.258 4.218 3.960 0.000 0.000 0.198 122 G HA3 0.258 4.218 3.960 0.000 0.000 0.198 122 G C 1.315 176.256 174.900 0.069 0.000 1.067 122 G CA 0.622 45.775 45.100 0.089 0.000 0.765 122 G HN 0.612 nan 8.290 nan 0.000 0.581 123 A N 1.857 124.666 122.820 -0.018 0.000 1.972 123 A HA -0.026 4.294 4.320 0.000 0.000 0.219 123 A C 2.671 180.351 177.584 0.161 0.000 1.169 123 A CA 2.551 54.535 52.037 -0.089 0.000 0.635 123 A CB -0.736 18.241 19.000 -0.037 0.000 0.810 123 A HN 0.801 nan 8.150 nan 0.000 0.446 124 S N 0.304 116.108 115.700 0.174 0.000 2.400 124 S HA -0.135 4.335 4.470 0.000 0.000 0.232 124 S C 1.686 176.430 174.600 0.239 0.000 1.025 124 S CA 1.519 59.855 58.200 0.226 0.000 0.993 124 S CB -0.800 62.480 63.200 0.134 0.000 0.808 124 S HN 0.466 nan 8.310 nan 0.000 0.478 125 L N 0.728 122.071 121.223 0.200 0.000 2.549 125 L HA 0.001 4.341 4.340 0.000 0.000 0.229 125 L C 2.248 179.179 176.870 0.103 0.000 1.158 125 L CA 0.977 55.908 54.840 0.152 0.000 0.842 125 L CB -0.667 41.476 42.059 0.140 0.000 0.952 125 L HN 0.513 nan 8.230 nan 0.000 0.452 126 H N -1.965 117.030 119.070 -0.125 0.000 2.539 126 H HA 0.052 4.608 4.556 0.000 0.000 0.267 126 H C 1.274 176.196 175.328 -0.677 0.000 0.982 126 H CA 0.526 56.335 56.048 -0.398 0.000 1.146 126 H CB 0.521 29.970 29.762 -0.521 0.000 1.382 126 H HN 0.346 nan 8.280 nan 0.000 0.577 127 F N -0.258 119.707 119.950 0.025 0.000 2.619 127 F HA 0.425 4.952 4.527 0.000 0.000 0.281 127 F C 0.868 176.578 175.800 -0.150 0.000 1.065 127 F CA -0.017 57.941 58.000 -0.070 0.000 1.304 127 F CB 1.005 39.949 39.000 -0.094 0.000 1.059 127 F HN -0.046 nan 8.300 nan 0.000 0.648 128 A N 0.336 123.173 122.820 0.028 0.000 2.594 128 A HA 0.639 4.959 4.320 0.000 0.000 0.295 128 A C -2.653 174.945 177.584 0.022 0.000 1.071 128 A CA -1.383 50.604 52.037 -0.084 0.000 0.685 128 A CB 0.555 19.326 19.000 -0.381 0.000 1.285 128 A HN -0.158 nan 8.150 nan 0.000 0.405 132 F N 4.814 124.781 119.950 0.028 0.000 2.484 132 F HA 0.311 4.838 4.527 0.000 0.000 0.360 132 F C -2.011 173.803 175.800 0.023 0.000 1.101 132 F CA -2.005 56.012 58.000 0.027 0.000 1.251 132 F CB 0.704 39.726 39.000 0.036 0.000 1.132 132 F HN -0.211 nan 8.300 nan 0.000 0.570 133 P HA 0.194 nan 4.420 nan 0.000 0.281 133 P C -1.392 175.942 177.300 0.058 0.000 1.252 133 P CA -0.432 62.596 63.100 -0.120 0.000 0.778 133 P CB 1.260 32.811 31.700 -0.248 0.000 0.895 134 A N 3.978 126.852 122.820 0.089 0.000 2.915 134 A HA 0.351 4.671 4.320 0.000 0.000 0.292 134 A C 0.069 177.684 177.584 0.051 0.000 1.632 134 A CA -0.361 51.738 52.037 0.103 0.000 1.337 134 A CB -0.697 18.338 19.000 0.059 0.000 1.111 134 A HN 0.480 nan 8.150 nan 0.000 0.569 135 V N 4.345 124.299 119.914 0.066 0.000 2.628 135 V HA 0.672 4.792 4.120 0.000 0.000 0.306 135 V C -2.417 173.712 176.094 0.059 0.000 1.045 135 V CA -2.158 60.167 62.300 0.041 0.000 0.905 135 V CB 2.376 34.207 31.823 0.013 0.000 0.997 135 V HN 0.674 nan 8.190 nan 0.000 0.436 136 P HA 0.201 nan 4.420 nan 0.000 0.274 136 P C -0.916 176.432 177.300 0.081 0.000 1.246 136 P CA -0.158 62.973 63.100 0.052 0.000 0.795 136 P CB 0.615 32.332 31.700 0.027 0.000 1.006 137 D N -0.012 120.436 120.400 0.081 0.000 2.458 137 D HA -0.053 4.587 4.640 0.000 0.000 0.243 137 D C 0.851 177.224 176.300 0.122 0.000 1.146 137 D CA -0.071 53.992 54.000 0.106 0.000 0.877 137 D CB 0.024 40.877 40.800 0.087 0.000 1.176 137 D HN 0.203 nan 8.370 nan 0.000 0.461 138 F N 2.924 122.883 119.950 0.015 0.000 2.134 138 F HA -0.154 4.373 4.527 0.000 0.000 0.299 138 F C 1.753 177.559 175.800 0.009 0.000 1.097 138 F CA 1.444 59.450 58.000 0.009 0.000 1.264 138 F CB 0.005 39.008 39.000 0.005 0.000 1.001 138 F HN 0.468 nan 8.300 nan 0.000 0.479 139 D N -0.073 120.387 120.400 0.099 0.000 2.123 139 D HA -0.180 4.460 4.640 0.000 0.000 0.196 139 D C 2.523 178.783 176.300 -0.068 0.000 0.992 139 D CA 1.716 55.718 54.000 0.003 0.000 0.833 139 D CB -0.741 40.091 40.800 0.053 0.000 0.954 139 D HN 0.239 nan 8.370 nan 0.000 0.455 140 V N 1.475 121.368 119.914 -0.036 0.000 2.358 140 V HA -0.196 3.924 4.120 0.000 0.000 0.246 140 V C 2.572 178.614 176.094 -0.086 0.000 1.047 140 V CA 1.715 63.991 62.300 -0.039 0.000 1.035 140 V CB -0.774 31.049 31.823 0.001 0.000 0.658 140 V HN 0.187 nan 8.190 nan 0.000 0.452 141 A N -0.366 122.372 122.820 -0.136 0.000 1.930 141 A HA -0.197 4.123 4.320 0.000 0.000 0.217 141 A C 2.390 179.839 177.584 -0.226 0.000 1.175 141 A CA 2.355 54.292 52.037 -0.168 0.000 0.627 141 A CB -0.857 18.026 19.000 -0.194 0.000 0.815 141 A HN 0.495 nan 8.150 nan 0.000 0.443 142 T N 0.500 114.853 114.554 -0.334 0.000 2.737 142 T HA 0.189 4.539 4.350 0.000 0.000 0.265 142 T C 1.372 175.979 174.700 -0.154 0.000 1.038 142 T CA 0.915 62.833 62.100 -0.303 0.000 1.144 142 T CB -0.513 68.142 68.868 -0.355 0.000 0.866 142 T HN 0.647 nan 8.240 nan 0.000 0.434 146 A N 1.663 124.448 122.820 -0.059 0.000 1.883 146 A HA 0.001 4.321 4.320 0.000 0.000 0.217 146 A C 2.275 179.836 177.584 -0.037 0.000 1.186 146 A CA 2.369 54.379 52.037 -0.045 0.000 0.624 146 A CB -0.878 18.096 19.000 -0.042 0.000 0.822 146 A HN 0.499 nan 8.150 nan 0.000 0.444 147 A N -0.325 122.473 122.820 -0.036 0.000 1.933 147 A HA 0.178 4.498 4.320 0.000 0.000 0.218 147 A C 2.489 180.056 177.584 -0.028 0.000 1.175 147 A CA 2.067 54.086 52.037 -0.029 0.000 0.628 147 A CB -0.955 18.028 19.000 -0.027 0.000 0.814 147 A HN 1.054 nan 8.150 nan 0.000 0.444 148 A N -0.758 122.043 122.820 -0.031 0.000 1.902 148 A HA -0.207 4.113 4.320 0.000 0.000 0.217 148 A C 2.127 179.690 177.584 -0.034 0.000 1.181 148 A CA 1.660 53.679 52.037 -0.030 0.000 0.623 148 A CB -0.585 18.397 19.000 -0.031 0.000 0.818 148 A HN 0.630 nan 8.150 nan 0.000 0.443 149 Q N -0.468 119.309 119.800 -0.039 0.000 2.096 149 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 149 Q C 1.889 177.871 176.000 -0.030 0.000 0.982 149 Q CA 1.757 57.537 55.803 -0.039 0.000 0.850 149 Q CB -0.209 28.506 28.738 -0.039 0.000 0.901 149 Q HN 0.780 nan 8.270 nan 0.000 0.422 150 E N 0.227 120.411 120.200 -0.027 0.000 2.268 150 E HA -0.136 4.214 4.350 0.000 0.000 0.195 150 E C 1.934 178.522 176.600 -0.020 0.000 0.995 150 E CA 1.078 57.465 56.400 -0.022 0.000 0.836 150 E CB -0.030 29.658 29.700 -0.020 0.000 0.763 150 E HN 0.301 nan 8.360 nan 0.000 0.491 151 S N -0.406 115.281 115.700 -0.022 0.000 2.555 151 S HA 0.022 4.492 4.470 0.000 0.000 0.230 151 S C 1.757 176.346 174.600 -0.019 0.000 0.978 151 S CA 0.585 58.774 58.200 -0.019 0.000 0.934 151 S CB -0.001 63.187 63.200 -0.019 0.000 0.766 151 S HN 0.405 nan 8.310 nan 0.000 0.533 152 G N 0.498 109.285 108.800 -0.021 0.000 2.176 152 G HA2 -0.132 3.828 3.960 0.000 0.000 0.253 152 G HA3 -0.132 3.828 3.960 0.000 0.000 0.253 152 G C 0.257 175.144 174.900 -0.022 0.000 0.979 152 G CA 0.065 45.153 45.100 -0.020 0.000 0.641 152 G HN 1.325 nan 8.290 nan 0.000 0.530 153 A N 0.128 122.933 122.820 -0.025 0.000 2.322 153 A HA 0.730 5.050 4.320 0.000 0.000 0.269 153 A C 0.769 178.325 177.584 -0.046 0.000 1.094 153 A CA 0.820 52.841 52.037 -0.026 0.000 0.807 153 A CB 0.414 19.403 19.000 -0.018 0.000 1.047 153 A HN 0.770 nan 8.150 nan 0.000 0.487 154 T N 1.293 115.815 114.554 -0.054 0.000 2.888 154 T HA 0.404 4.754 4.350 0.000 0.000 0.301 154 T C -0.051 174.531 174.700 -0.198 0.000 1.001 154 T CA 0.103 62.128 62.100 -0.125 0.000 1.147 154 T CB 0.252 69.058 68.868 -0.104 0.000 0.931 154 T HN 0.424 nan 8.240 nan 0.000 0.541 155 V N 5.200 124.953 119.914 -0.270 0.000 2.495 155 V HA 0.403 4.523 4.120 0.000 0.000 0.298 155 V C 0.005 175.879 176.094 -0.365 0.000 1.031 155 V CA -0.931 61.236 62.300 -0.222 0.000 0.871 155 V CB 1.350 33.108 31.823 -0.108 0.000 0.988 155 V HN 0.873 nan 8.190 nan 0.000 0.432 159 V N 0.657 120.556 119.914 -0.025 0.000 2.583 159 V HA 0.582 4.702 4.120 0.000 0.000 0.287 159 V C 0.329 176.353 176.094 -0.117 0.000 1.051 159 V CA -0.030 62.230 62.300 -0.066 0.000 1.010 159 V CB 1.254 33.037 31.823 -0.067 0.000 0.988 159 V HN 0.749 nan 8.190 nan 0.000 0.478 160 T N 3.759 118.224 114.554 -0.149 0.000 2.829 160 T HA 0.663 5.013 4.350 0.000 0.000 0.280 160 T C -0.040 174.474 174.700 -0.309 0.000 0.999 160 T CA -0.288 61.691 62.100 -0.201 0.000 0.983 160 T CB 1.645 70.438 68.868 -0.124 0.000 0.968 160 T HN 0.922 nan 8.240 nan 0.000 0.446 161 A N 2.165 124.688 122.820 -0.494 0.000 2.289 161 A HA 0.657 4.977 4.320 0.000 0.000 0.298 161 A C 0.285 177.703 177.584 -0.278 0.000 1.208 161 A CA -0.519 51.137 52.037 -0.635 0.000 0.845 161 A CB 0.561 18.796 19.000 -1.275 0.000 1.125 161 A HN 0.639 nan 8.150 nan 0.000 0.517 162 S N 1.870 117.474 115.700 -0.159 0.000 2.594 162 S HA 0.526 4.997 4.470 0.000 0.000 0.322 162 S C -0.268 174.350 174.600 0.030 0.000 1.085 162 S CA -0.338 57.846 58.200 -0.027 0.000 1.116 162 S CB 0.398 63.572 63.200 -0.042 0.000 0.979 162 S HN 0.976 nan 8.310 nan 0.000 0.465 163 S N 3.180 118.923 115.700 0.072 0.000 2.509 163 S HA 0.373 4.843 4.470 0.000 0.000 0.297 163 S C 0.460 175.059 174.600 -0.001 0.000 1.118 163 S CA -0.601 57.617 58.200 0.030 0.000 1.074 163 S CB 1.187 64.369 63.200 -0.029 0.000 1.038 163 S HN 0.708 nan 8.310 nan 0.000 0.498 164 D N 1.975 122.374 120.400 -0.002 0.000 2.348 164 D HA 0.086 4.726 4.640 0.000 0.000 0.216 164 D C 0.862 177.155 176.300 -0.011 0.000 0.970 164 D CA 0.894 54.899 54.000 0.007 0.000 0.889 164 D CB 0.167 40.988 40.800 0.035 0.000 0.912 164 D HN 0.724 nan 8.370 nan 0.000 0.524 165 T N -3.775 110.738 114.554 -0.069 0.000 2.930 165 T HA 0.305 4.655 4.350 0.000 0.000 0.290 165 T C 0.583 175.242 174.700 -0.069 0.000 1.052 165 T CA -0.896 61.181 62.100 -0.038 0.000 1.017 165 T CB 1.313 70.153 68.868 -0.048 0.000 1.137 165 T HN -0.105 nan 8.240 nan 0.000 0.511 166 F N -0.324 119.510 119.950 -0.193 0.000 2.387 166 F HA 0.212 4.739 4.527 0.000 0.000 0.294 166 F C 1.038 176.537 175.800 -0.502 0.000 1.093 166 F CA 0.603 58.378 58.000 -0.375 0.000 1.420 166 F CB -0.027 38.702 39.000 -0.453 0.000 1.086 166 F HN 0.666 nan 8.300 nan 0.000 0.531 167 Y N 0.790 121.069 120.300 -0.034 0.000 2.414 167 Y HA 0.144 4.695 4.550 0.000 0.000 0.248 167 Y C -0.482 175.256 175.900 -0.270 0.000 1.054 167 Y CA 0.445 58.471 58.100 -0.124 0.000 1.156 167 Y CB -1.890 36.581 38.460 0.019 0.000 1.051 167 Y HN -0.224 nan 8.280 nan 0.000 0.485 168 P HA -0.100 nan 4.420 nan 0.000 0.217 168 P C 1.454 178.516 177.300 -0.396 0.000 1.150 168 P CA 2.161 65.142 63.100 -0.198 0.000 0.832 168 P CB -0.258 31.386 31.700 -0.094 0.000 0.787 169 G N -0.177 108.284 108.800 -0.566 0.000 2.535 169 G HA2 -0.197 3.764 3.960 0.000 0.000 0.218 169 G HA3 -0.197 3.764 3.960 0.000 0.000 0.218 169 G C 1.314 175.810 174.900 -0.673 0.000 1.122 169 G CA 0.284 44.800 45.100 -0.974 0.000 0.769 169 G HN 0.382 nan 8.290 nan 0.000 0.549 170 Q N -0.615 118.775 119.800 -0.683 0.000 2.175 170 Q HA 0.191 4.531 4.340 0.000 0.000 0.225 170 Q C -0.077 175.591 176.000 -0.554 0.000 0.837 170 Q CA -0.330 54.852 55.803 -1.034 0.000 1.032 170 Q CB 0.532 28.521 28.738 -1.249 0.000 1.137 170 Q HN 0.551 nan 8.270 nan 0.000 0.483 171 E N 1.937 121.932 120.200 -0.342 0.000 2.199 171 E HA -0.234 4.116 4.350 0.000 0.000 0.208 171 E C -1.016 175.390 176.600 -0.323 0.000 1.310 171 E CA 0.236 56.472 56.400 -0.273 0.000 0.709 171 E CB -0.345 29.336 29.700 -0.032 0.000 1.127 171 E HN 0.357 nan 8.360 nan 0.000 0.354 172 R N 0.482 120.782 120.500 -0.333 0.000 2.297 172 R HA 0.228 4.568 4.340 0.000 0.000 0.308 172 R C 0.197 176.363 176.300 -0.225 0.000 1.029 172 R CA -0.286 55.712 56.100 -0.169 0.000 0.929 172 R CB 0.488 30.755 30.300 -0.056 0.000 1.046 172 R HN 0.198 nan 8.270 nan 0.000 0.461 173 Y N 0.312 120.639 120.300 0.045 0.000 2.449 173 Y HA -0.002 4.548 4.550 0.000 0.000 0.254 173 Y C 0.606 176.531 175.900 0.042 0.000 1.140 173 Y CA -0.325 57.798 58.100 0.038 0.000 1.272 173 Y CB 0.482 38.954 38.460 0.021 0.000 1.114 173 Y HN 0.565 nan 8.280 nan 0.000 0.525 174 D N 1.296 121.806 120.400 0.183 0.000 2.688 174 D HA 0.073 4.713 4.640 0.000 0.000 0.228 174 D C 0.187 176.550 176.300 0.104 0.000 1.116 174 D CA 0.214 54.297 54.000 0.139 0.000 1.023 174 D CB -0.358 40.526 40.800 0.140 0.000 1.100 174 D HN 0.233 nan 8.370 nan 0.000 0.487 175 T N -3.732 110.857 114.554 0.059 0.000 2.804 175 T HA 0.302 4.652 4.350 0.000 0.000 0.290 175 T C 0.747 175.474 174.700 0.045 0.000 1.099 175 T CA -1.030 61.062 62.100 -0.013 0.000 1.011 175 T CB 0.715 69.545 68.868 -0.063 0.000 1.291 175 T HN 0.044 nan 8.240 nan 0.000 0.523 176 F N 1.568 121.453 119.950 -0.108 0.000 2.091 176 F HA -0.161 4.366 4.527 0.000 0.000 0.299 176 F C 2.498 178.280 175.800 -0.030 0.000 1.103 176 F CA 2.404 60.364 58.000 -0.066 0.000 1.228 176 F CB -0.231 38.721 39.000 -0.079 0.000 0.984 176 F HN 0.806 nan 8.300 nan 0.000 0.477 177 T N -3.108 111.307 114.554 -0.232 0.000 3.051 177 T HA 0.267 4.617 4.350 0.000 0.000 0.255 177 T C 1.664 176.283 174.700 -0.135 0.000 1.085 177 T CA 0.563 62.471 62.100 -0.320 0.000 1.109 177 T CB -0.109 68.665 68.868 -0.156 0.000 0.921 177 T HN 0.676 nan 8.240 nan 0.000 0.488 178 G N 1.790 110.569 108.800 -0.035 0.000 2.168 178 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 178 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 178 G C 0.099 175.095 174.900 0.160 0.000 0.997 178 G CA 0.292 45.433 45.100 0.069 0.000 0.708 178 G HN 0.810 nan 8.290 nan 0.000 0.520 179 R N -0.217 120.335 120.500 0.085 0.000 2.670 179 R HA 0.707 5.047 4.340 0.000 0.000 0.289 179 R C -1.140 175.180 176.300 0.033 0.000 0.965 179 R CA -0.497 55.667 56.100 0.107 0.000 0.899 179 R CB 2.092 32.420 30.300 0.047 0.000 1.173 179 R HN 0.236 nan 8.270 nan 0.000 0.456 180 V N 3.789 123.743 119.914 0.067 0.000 2.656 180 V HA 0.286 4.406 4.120 0.000 0.000 0.307 180 V C 0.289 176.439 176.094 0.093 0.000 1.051 180 V CA -0.950 61.346 62.300 -0.006 0.000 0.893 180 V CB 1.952 33.666 31.823 -0.182 0.000 0.999 180 V HN 0.612 nan 8.190 nan 0.000 0.426 181 V N 5.463 125.447 119.914 0.117 0.000 2.999 181 V HA 0.079 4.199 4.120 0.000 0.000 0.307 181 V C 1.814 177.975 176.094 0.112 0.000 1.084 181 V CA 0.588 62.962 62.300 0.122 0.000 1.155 181 V CB 0.972 32.887 31.823 0.153 0.000 0.975 181 V HN 0.958 nan 8.190 nan 0.000 0.490 182 R N 3.227 123.764 120.500 0.062 0.000 2.103 182 R HA -0.203 4.137 4.340 0.000 0.000 0.242 182 R C 2.286 178.575 176.300 -0.018 0.000 1.142 182 R CA 2.419 58.537 56.100 0.029 0.000 0.960 182 R CB -0.323 29.983 30.300 0.009 0.000 0.858 182 R HN 0.824 nan 8.270 nan 0.000 0.439 183 R N -0.590 119.860 120.500 -0.083 0.000 2.117 183 R HA -0.172 4.168 4.340 0.000 0.000 0.243 183 R C 1.331 177.391 176.300 -0.399 0.000 1.143 183 R CA 1.980 57.908 56.100 -0.286 0.000 0.968 183 R CB -0.199 29.824 30.300 -0.462 0.000 0.863 183 R HN 0.278 nan 8.270 nan 0.000 0.444 184 F N 0.403 120.384 119.950 0.052 0.000 2.695 184 F HA 0.220 4.747 4.527 0.000 0.000 0.303 184 F C 0.380 176.198 175.800 0.030 0.000 1.091 184 F CA -0.473 57.560 58.000 0.056 0.000 1.300 184 F CB 0.424 39.460 39.000 0.059 0.000 1.071 184 F HN -0.088 nan 8.300 nan 0.000 0.578 185 Q N 0.600 120.487 119.800 0.146 0.000 2.289 185 Q HA 0.289 4.629 4.340 0.000 0.000 0.273 185 Q C 1.273 177.319 176.000 0.078 0.000 1.029 185 Q CA 0.817 56.707 55.803 0.145 0.000 0.896 185 Q CB 0.627 29.437 28.738 0.120 0.000 1.182 185 Q HN 0.523 nan 8.270 nan 0.000 0.385 186 G N 1.915 110.773 108.800 0.096 0.000 2.184 186 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 186 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 186 G C 0.377 175.233 174.900 -0.074 0.000 0.975 186 G CA 0.369 45.478 45.100 0.014 0.000 0.642 186 G HN 0.739 nan 8.290 nan 0.000 0.536 190 E N 0.220 120.284 120.200 -0.227 0.000 2.049 190 E HA -0.196 4.154 4.350 0.000 0.000 0.198 190 E C 1.273 177.744 176.600 -0.215 0.000 1.007 190 E CA 2.380 58.575 56.400 -0.343 0.000 0.809 190 E CB -0.261 29.036 29.700 -0.672 0.000 0.749 190 E HN 0.481 nan 8.360 nan 0.000 0.450 191 W N 0.672 121.990 121.300 0.030 0.000 2.338 191 W HA -0.183 4.477 4.660 -0.000 0.000 0.304 191 W C 2.672 179.174 176.519 -0.029 0.000 1.212 191 W CA 0.523 57.852 57.345 -0.027 0.000 1.264 191 W CB -0.265 29.129 29.460 -0.110 0.000 1.142 191 W HN 0.211 nan 8.180 nan 0.000 0.512 192 Q N 0.450 120.352 119.800 0.170 0.000 2.020 192 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 192 Q C 0.744 176.792 176.000 0.081 0.000 0.982 192 Q CA 1.080 56.947 55.803 0.106 0.000 0.838 192 Q CB -0.437 28.351 28.738 0.082 0.000 0.899 192 Q HN 0.142 nan 8.270 nan 0.000 0.423 196 V N 2.109 122.051 119.914 0.048 0.000 2.673 196 V HA 0.130 4.250 4.120 0.000 0.000 0.303 196 V C 1.731 177.786 176.094 -0.065 0.000 1.046 196 V CA 0.446 62.724 62.300 -0.037 0.000 1.126 196 V CB 1.350 33.121 31.823 -0.086 0.000 0.934 196 V HN 0.272 nan 8.190 nan 0.000 0.487 197 L N 3.641 124.802 121.223 -0.103 0.000 2.202 197 L HA 0.193 4.533 4.340 0.000 0.000 0.205 197 L C 0.837 177.626 176.870 -0.135 0.000 1.083 197 L CA 0.874 55.645 54.840 -0.116 0.000 0.790 197 L CB -0.084 41.911 42.059 -0.105 0.000 0.942 197 L HN 0.992 nan 8.230 nan 0.000 0.452 198 N N -2.689 115.911 118.700 -0.166 0.000 2.927 198 N HA 0.377 5.117 4.740 0.000 0.000 0.248 198 N C -1.374 174.005 175.510 -0.218 0.000 1.443 198 N CA -0.766 52.209 53.050 -0.125 0.000 0.870 198 N CB 1.102 39.548 38.487 -0.068 0.000 1.444 198 N HN -0.277 nan 8.380 nan 0.000 0.519 199 F N -0.174 119.726 119.950 -0.084 0.000 2.492 199 F HA 0.580 5.107 4.527 0.000 0.000 0.327 199 F C -0.056 175.689 175.800 -0.091 0.000 1.079 199 F CA 0.085 58.020 58.000 -0.108 0.000 0.967 199 F CB 1.830 40.751 39.000 -0.131 0.000 1.169 199 F HN 0.844 nan 8.300 nan 0.000 0.472 203 S N 0.934 116.629 115.700 -0.009 0.000 2.368 203 S HA -0.077 4.393 4.470 0.000 0.000 0.225 203 S C 2.220 176.807 174.600 -0.022 0.000 1.030 203 S CA 1.085 59.274 58.200 -0.018 0.000 0.999 203 S CB -0.286 62.902 63.200 -0.020 0.000 0.844 203 S HN 0.288 nan 8.310 nan 0.000 0.459 204 A N 1.708 124.518 122.820 -0.016 0.000 1.908 204 A HA -0.063 4.258 4.320 0.000 0.000 0.218 204 A C 2.432 180.017 177.584 0.000 0.000 1.181 204 A CA 2.239 54.275 52.037 -0.002 0.000 0.627 204 A CB -1.677 17.327 19.000 0.007 0.000 0.818 204 A HN 0.593 nan 8.150 nan 0.000 0.445 205 T N -0.163 114.385 114.554 -0.010 0.000 2.732 205 T HA -0.090 4.260 4.350 0.000 0.000 0.261 205 T C 1.877 176.503 174.700 -0.124 0.000 1.040 205 T CA 1.381 63.464 62.100 -0.028 0.000 1.145 205 T CB -0.427 68.433 68.868 -0.013 0.000 0.866 205 T HN 0.338 nan 8.240 nan 0.000 0.427 206 L N 1.081 122.234 121.223 -0.117 0.000 1.990 206 L HA -0.064 4.276 4.340 0.000 0.000 0.213 206 L C 2.200 178.977 176.870 -0.154 0.000 1.072 206 L CA 1.750 56.489 54.840 -0.168 0.000 0.755 206 L CB -0.654 41.342 42.059 -0.105 0.000 0.889 206 L HN 0.248 nan 8.230 nan 0.000 0.432 207 L N -1.149 120.030 121.223 -0.074 0.000 2.056 207 L HA -0.100 4.240 4.340 0.000 0.000 0.207 207 L C 1.331 178.194 176.870 -0.011 0.000 1.078 207 L CA 0.749 55.573 54.840 -0.028 0.000 0.749 207 L CB -1.060 41.004 42.059 0.008 0.000 0.901 207 L HN 0.269 nan 8.230 nan 0.000 0.433 211 A N 1.255 124.077 122.820 0.003 0.000 2.019 211 A HA -0.061 4.259 4.320 0.000 0.000 0.219 211 A C 1.926 179.588 177.584 0.130 0.000 1.164 211 A CA 2.418 54.536 52.037 0.136 0.000 0.644 211 A CB -0.478 18.706 19.000 0.306 0.000 0.805 211 A HN 1.065 nan 8.150 nan 0.000 0.449 212 S N -2.238 113.411 115.700 -0.085 0.000 2.556 212 S HA 0.226 4.697 4.470 0.000 0.000 0.216 212 S C 0.826 175.369 174.600 -0.095 0.000 0.970 212 S CA 0.598 58.665 58.200 -0.222 0.000 0.912 212 S CB 0.171 63.040 63.200 -0.551 0.000 0.790 212 S HN 0.233 nan 8.310 nan 0.000 0.504 213 S N 0.418 116.081 115.700 -0.060 0.000 2.819 213 S HA 0.534 5.004 4.470 0.000 0.000 0.249 213 S C 1.003 175.604 174.600 0.000 0.000 1.030 213 S CA -0.087 58.094 58.200 -0.032 0.000 1.052 213 S CB 0.672 63.831 63.200 -0.068 0.000 1.017 213 S HN 1.007 nan 8.310 nan 0.000 0.576 214 G N 2.055 110.868 108.800 0.021 0.000 2.176 214 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 214 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 214 G C -0.186 174.747 174.900 0.055 0.000 1.024 214 G CA 0.129 45.254 45.100 0.042 0.000 0.755 214 G HN 0.476 nan 8.290 nan 0.000 0.507 215 L N -0.711 120.545 121.223 0.054 0.000 2.334 215 L HA 0.573 4.913 4.340 0.000 0.000 0.276 215 L C 0.524 177.464 176.870 0.117 0.000 1.014 215 L CA -1.040 53.867 54.840 0.111 0.000 0.815 215 L CB 1.658 43.778 42.059 0.102 0.000 1.268 215 L HN -0.012 nan 8.230 nan 0.000 0.428 216 K N 2.036 122.528 120.400 0.154 0.000 2.201 216 K HA 0.774 5.094 4.320 0.000 0.000 0.278 216 K C -0.606 176.091 176.600 0.162 0.000 1.027 216 K CA -0.292 56.069 56.287 0.123 0.000 0.909 216 K CB 1.796 34.349 32.500 0.088 0.000 1.062 216 K HN 0.703 nan 8.250 nan 0.000 0.465 217 A N 1.530 124.418 122.820 0.113 0.000 2.594 217 A HA 0.899 5.219 4.320 0.000 0.000 0.291 217 A C -0.924 176.699 177.584 0.066 0.000 1.105 217 A CA -0.494 51.612 52.037 0.115 0.000 0.694 217 A CB 2.114 21.159 19.000 0.075 0.000 1.291 217 A HN 0.744 nan 8.150 nan 0.000 0.410 218 G N -1.639 107.195 108.800 0.057 0.000 2.523 218 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 218 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 218 G C -1.624 173.290 174.900 0.023 0.000 1.450 218 G CA 0.236 45.352 45.100 0.026 0.000 0.790 218 G HN 1.886 nan 8.290 nan 0.000 0.496 219 C N 0.207 119.511 119.300 0.008 0.000 2.609 219 C HA 0.847 5.307 4.460 0.000 0.000 0.313 219 C C -0.804 174.186 174.990 -0.000 0.000 1.175 219 C CA -0.389 58.633 59.018 0.007 0.000 1.434 219 C CB 0.603 28.344 27.740 0.002 0.000 2.005 219 C HN 1.104 nan 8.230 nan 0.000 0.471 220 V N 5.411 125.327 119.914 0.003 0.000 2.709 220 V HA 0.953 5.073 4.120 0.000 0.000 0.308 220 V C -0.322 175.775 176.094 0.004 0.000 1.062 220 V CA 0.340 62.640 62.300 -0.000 0.000 0.901 220 V CB 1.856 33.676 31.823 -0.005 0.000 1.003 220 V HN 1.473 nan 8.190 nan 0.000 0.425 221 A N 4.139 126.962 122.820 0.006 0.000 2.455 221 A HA 0.873 5.193 4.320 0.000 0.000 0.300 221 A C -0.106 177.484 177.584 0.010 0.000 1.040 221 A CA -0.105 51.936 52.037 0.007 0.000 0.697 221 A CB 1.722 20.726 19.000 0.007 0.000 1.265 221 A HN 1.546 nan 8.150 nan 0.000 0.407 222 G N 0.276 109.081 108.800 0.008 0.000 2.415 222 G HA2 0.501 4.461 3.960 0.000 0.000 0.269 222 G HA3 0.501 4.461 3.960 0.000 0.000 0.269 222 G C -0.381 174.524 174.900 0.009 0.000 1.209 222 G CA -0.251 44.854 45.100 0.009 0.000 0.835 222 G HN 0.886 nan 8.290 nan 0.000 0.534 223 V N 3.540 123.460 119.914 0.010 0.000 2.432 223 V HA 0.137 4.258 4.120 0.000 0.000 0.271 223 V C 1.236 177.331 176.094 0.002 0.000 1.046 223 V CA -0.097 62.203 62.300 0.001 0.000 0.945 223 V CB 0.917 32.735 31.823 -0.009 0.000 0.992 223 V HN 0.754 nan 8.190 nan 0.000 0.471 224 I N 2.870 123.443 120.570 0.004 0.000 4.018 224 I HA 0.585 4.755 4.170 0.000 0.000 0.337 224 I C 0.271 176.393 176.117 0.009 0.000 1.327 224 I CA 0.482 61.786 61.300 0.006 0.000 1.100 224 I CB 0.516 38.522 38.000 0.011 0.000 1.025 224 I HN 0.485 nan 8.210 nan 0.000 0.396 225 I N 0.877 121.450 120.570 0.005 0.000 2.785 225 I HA 0.375 4.545 4.170 0.000 0.000 0.293 225 I C -1.956 174.158 176.117 -0.004 0.000 1.446 225 I CA -0.459 60.845 61.300 0.007 0.000 1.028 225 I CB 2.087 40.097 38.000 0.016 0.000 1.349 225 I HN 0.007 nan 8.210 nan 0.000 0.438 226 N N 6.062 124.759 118.700 -0.006 0.000 2.446 226 N HA 0.344 5.084 4.740 0.000 0.000 0.265 226 N C 0.356 175.865 175.510 -0.001 0.000 0.975 226 N CA -0.354 52.686 53.050 -0.015 0.000 0.928 226 N CB 1.732 40.203 38.487 -0.026 0.000 1.160 226 N HN 0.769 nan 8.380 nan 0.000 0.495 227 R N 1.597 122.100 120.500 0.005 0.000 2.285 227 R HA -0.053 4.287 4.340 0.000 0.000 0.213 227 R C 1.208 177.521 176.300 0.021 0.000 1.068 227 R CA 1.632 57.742 56.100 0.015 0.000 1.004 227 R CB 0.098 30.411 30.300 0.023 0.000 0.873 227 R HN 0.652 nan 8.270 nan 0.000 0.467 228 T N -2.342 112.222 114.554 0.017 0.000 3.107 228 T HA -0.019 4.331 4.350 0.000 0.000 0.249 228 T C 0.471 175.181 174.700 0.017 0.000 1.096 228 T CA -0.361 61.752 62.100 0.021 0.000 1.012 228 T CB 0.087 68.968 68.868 0.021 0.000 0.977 228 T HN 0.358 nan 8.240 nan 0.000 0.527 229 Q N 1.163 120.972 119.800 0.013 0.000 2.337 229 Q HA 0.437 4.777 4.340 0.000 0.000 0.266 229 Q C 0.617 176.626 176.000 0.016 0.000 1.023 229 Q CA -1.041 54.770 55.803 0.014 0.000 0.829 229 Q CB 1.826 30.570 28.738 0.010 0.000 1.306 229 Q HN 0.303 nan 8.270 nan 0.000 0.449 230 K N 1.845 122.255 120.400 0.017 0.000 2.155 230 K HA -0.050 4.270 4.320 0.000 0.000 0.203 230 K C 0.401 177.012 176.600 0.018 0.000 1.052 230 K CA 0.527 56.824 56.287 0.018 0.000 0.948 230 K CB 0.024 32.534 32.500 0.018 0.000 0.728 230 K HN 0.726 nan 8.250 nan 0.000 0.448 231 E N 1.842 122.052 120.200 0.016 0.000 2.529 231 E HA -0.084 4.266 4.350 0.000 0.000 0.259 231 E C -0.866 175.744 176.600 0.018 0.000 0.966 231 E CA -0.267 56.143 56.400 0.017 0.000 0.937 231 E CB 0.374 30.084 29.700 0.015 0.000 0.923 231 E HN 0.241 nan 8.360 nan 0.000 0.468 232 I N 7.064 127.646 120.570 0.020 0.000 2.321 232 I HA 0.305 4.475 4.170 0.000 0.000 0.291 232 I C -2.309 173.822 176.117 0.024 0.000 0.998 232 I CA -2.659 58.655 61.300 0.023 0.000 1.227 232 I CB 1.141 39.156 38.000 0.025 0.000 1.368 232 I HN 0.393 nan 8.210 nan 0.000 0.466 233 P HA 0.158 nan 4.420 nan 0.000 0.271 233 P C -1.184 176.135 177.300 0.031 0.000 1.216 233 P CA -0.135 62.977 63.100 0.021 0.000 0.776 233 P CB 0.433 32.142 31.700 0.015 0.000 0.881 234 D N 1.063 121.481 120.400 0.030 0.000 2.344 234 D HA -0.080 4.560 4.640 0.000 0.000 0.244 234 D C 1.373 177.707 176.300 0.057 0.000 1.134 234 D CA -0.201 53.830 54.000 0.053 0.000 0.930 234 D CB 0.297 41.126 40.800 0.049 0.000 1.175 234 D HN 0.550 nan 8.370 nan 0.000 0.437 235 H N 1.212 120.286 119.070 0.006 0.000 2.387 235 H HA -0.176 4.380 4.556 0.000 0.000 0.299 235 H C 1.456 176.786 175.328 0.004 0.000 1.099 235 H CA 1.914 57.965 56.048 0.005 0.000 1.315 235 H CB -0.180 29.584 29.762 0.004 0.000 1.380 235 H HN 0.495 nan 8.280 nan 0.000 0.513 236 A N 0.952 123.530 122.820 -0.404 0.000 1.851 236 A HA -0.186 4.134 4.320 0.000 0.000 0.216 236 A C 2.703 180.149 177.584 -0.231 0.000 1.195 236 A CA 2.566 54.364 52.037 -0.399 0.000 0.622 236 A CB -1.338 17.584 19.000 -0.131 0.000 0.831 236 A HN 0.572 nan 8.150 nan 0.000 0.444 237 T N 0.498 114.981 114.554 -0.118 0.000 2.778 237 T HA -0.125 4.225 4.350 0.000 0.000 0.269 237 T C 1.759 176.415 174.700 -0.073 0.000 1.050 237 T CA 1.547 63.604 62.100 -0.071 0.000 1.137 237 T CB -0.408 68.440 68.868 -0.033 0.000 0.860 237 T HN 0.365 nan 8.240 nan 0.000 0.468 238 L N 0.104 121.276 121.223 -0.086 0.000 2.072 238 L HA -0.033 4.307 4.340 0.000 0.000 0.205 238 L C 2.719 179.543 176.870 -0.076 0.000 1.079 238 L CA 1.302 56.107 54.840 -0.058 0.000 0.752 238 L CB -0.388 41.656 42.059 -0.025 0.000 0.906 238 L HN 0.157 nan 8.230 nan 0.000 0.436 239 K N 0.090 120.401 120.400 -0.147 0.000 2.057 239 K HA -0.192 4.128 4.320 0.000 0.000 0.207 239 K C 2.005 178.554 176.600 -0.085 0.000 1.049 239 K CA 1.459 57.673 56.287 -0.123 0.000 0.931 239 K CB -0.010 32.367 32.500 -0.205 0.000 0.714 239 K HN 0.347 nan 8.250 nan 0.000 0.440 240 E N -0.392 119.752 120.200 -0.093 0.000 2.077 240 E HA -0.139 4.211 4.350 0.000 0.000 0.193 240 E C 1.937 178.513 176.600 -0.040 0.000 0.989 240 E CA 1.458 57.823 56.400 -0.060 0.000 0.800 240 E CB -0.005 29.662 29.700 -0.056 0.000 0.746 240 E HN 0.237 nan 8.360 nan 0.000 0.452 241 T N 1.293 115.824 114.554 -0.038 0.000 2.746 241 T HA -0.128 4.222 4.350 0.000 0.000 0.267 241 T C 1.597 176.286 174.700 -0.018 0.000 1.039 241 T CA 0.979 63.065 62.100 -0.023 0.000 1.142 241 T CB -0.103 68.755 68.868 -0.017 0.000 0.866 241 T HN 0.140 nan 8.240 nan 0.000 0.444 242 E N 1.271 121.458 120.200 -0.021 0.000 2.072 242 E HA -0.053 4.297 4.350 0.000 0.000 0.191 242 E C 2.618 179.207 176.600 -0.017 0.000 0.985 242 E CA 1.098 57.489 56.400 -0.015 0.000 0.801 242 E CB -0.389 29.303 29.700 -0.014 0.000 0.750 242 E HN 0.505 nan 8.360 nan 0.000 0.452 243 A N 1.825 124.631 122.820 -0.023 0.000 1.877 243 A HA -0.216 4.104 4.320 0.000 0.000 0.216 243 A C 2.236 179.808 177.584 -0.020 0.000 1.186 243 A CA 1.722 53.746 52.037 -0.022 0.000 0.620 243 A CB -0.564 18.420 19.000 -0.026 0.000 0.822 243 A HN 0.110 nan 8.150 nan 0.000 0.443 244 R N -0.220 120.268 120.500 -0.019 0.000 2.091 244 R HA -0.123 4.217 4.340 0.000 0.000 0.238 244 R C 2.415 178.706 176.300 -0.014 0.000 1.136 244 R CA 1.778 57.868 56.100 -0.017 0.000 0.959 244 R CB -0.348 29.943 30.300 -0.016 0.000 0.856 244 R HN 0.510 nan 8.270 nan 0.000 0.437 245 S N 1.073 116.767 115.700 -0.011 0.000 2.365 245 S HA -0.202 4.268 4.470 0.000 0.000 0.225 245 S C 1.915 176.509 174.600 -0.010 0.000 1.039 245 S CA 1.842 60.038 58.200 -0.008 0.000 1.033 245 S CB -0.380 62.817 63.200 -0.005 0.000 0.887 245 S HN 0.591 nan 8.310 nan 0.000 0.447 246 I N -0.336 120.227 120.570 -0.012 0.000 2.584 246 I HA 0.076 4.246 4.170 0.000 0.000 0.255 246 I C 2.162 178.270 176.117 -0.016 0.000 1.145 246 I CA 1.213 62.505 61.300 -0.014 0.000 1.462 246 I CB -0.277 37.713 38.000 -0.018 0.000 1.102 246 I HN 0.081 nan 8.210 nan 0.000 0.433 247 K N 1.654 122.044 120.400 -0.017 0.000 2.097 247 K HA -0.094 4.226 4.320 0.000 0.000 0.206 247 K C 2.051 178.641 176.600 -0.016 0.000 1.049 247 K CA 1.648 57.925 56.287 -0.017 0.000 0.933 247 K CB -0.013 32.477 32.500 -0.017 0.000 0.717 247 K HN 0.304 nan 8.250 nan 0.000 0.442 248 V N 0.808 120.713 119.914 -0.015 0.000 2.343 248 V HA -0.211 3.909 4.120 0.000 0.000 0.247 248 V C 2.227 178.311 176.094 -0.016 0.000 1.051 248 V CA 1.643 63.934 62.300 -0.016 0.000 1.036 248 V CB -0.090 31.723 31.823 -0.015 0.000 0.654 248 V HN 0.273 nan 8.190 nan 0.000 0.451 249 V N -0.552 119.354 119.914 -0.013 0.000 2.548 249 V HA -0.148 3.972 4.120 0.000 0.000 0.249 249 V C 2.281 178.367 176.094 -0.014 0.000 1.055 249 V CA 1.875 64.168 62.300 -0.011 0.000 1.065 249 V CB 0.378 32.198 31.823 -0.005 0.000 0.681 249 V HN 0.391 nan 8.190 nan 0.000 0.462 250 V N -0.157 119.747 119.914 -0.015 0.000 2.379 250 V HA -0.187 3.933 4.120 0.000 0.000 0.245 250 V C 2.461 178.545 176.094 -0.017 0.000 1.044 250 V CA 2.179 64.469 62.300 -0.017 0.000 1.036 250 V CB -0.604 31.209 31.823 -0.017 0.000 0.664 250 V HN 0.602 nan 8.190 nan 0.000 0.453 251 E N 0.446 120.636 120.200 -0.017 0.000 2.153 251 E HA -0.147 4.203 4.350 0.000 0.000 0.194 251 E C 2.147 178.735 176.600 -0.020 0.000 0.988 251 E CA 1.341 57.730 56.400 -0.018 0.000 0.811 251 E CB -0.352 29.337 29.700 -0.018 0.000 0.746 251 E HN 0.555 nan 8.360 nan 0.000 0.466 252 A N 0.514 123.321 122.820 -0.021 0.000 1.898 252 A HA -0.012 4.308 4.320 0.000 0.000 0.216 252 A C 2.386 179.956 177.584 -0.023 0.000 1.181 252 A CA 1.649 53.671 52.037 -0.024 0.000 0.620 252 A CB -0.845 18.140 19.000 -0.024 0.000 0.819 252 A HN 0.349 nan 8.150 nan 0.000 0.442 253 A N 0.282 123.089 122.820 -0.022 0.000 1.902 253 A HA -0.195 4.125 4.320 0.000 0.000 0.217 253 A C 2.227 179.797 177.584 -0.023 0.000 1.181 253 A CA 1.900 53.922 52.037 -0.025 0.000 0.623 253 A CB -0.543 18.441 19.000 -0.026 0.000 0.818 253 A HN 0.636 nan 8.150 nan 0.000 0.443 254 R N 0.255 120.743 120.500 -0.020 0.000 2.091 254 R HA -0.125 4.215 4.340 0.000 0.000 0.238 254 R C 0.793 177.083 176.300 -0.017 0.000 1.136 254 R CA 1.545 57.634 56.100 -0.017 0.000 0.959 254 R CB -0.303 29.988 30.300 -0.015 0.000 0.856 254 R HN 0.476 nan 8.270 nan 0.000 0.437 257 L N 0.000 121.213 121.223 -0.017 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 257 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502