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 3f4s_1_A DATA FIRST_RESID 20 DATA SEQUENCE TSNELLLPLP NDKLLGDPKA PILMIEYASL TCYHCSLFHR NVFPKIKEKY DATA SEQUENCE IDTGKMLYIF RHFPLDYRGL KAAMLSHcYE KQEDYFNFNK AVFNSIDSWN DATA SEQUENCE YYNLSDLTLL QRIAALSNLK QDAFNQcIND KKIMDKIVND KSLAINKLGI DATA SEQUENCE TAVPIFFIKL NDDKSYIEHN KVKHGGYKEL KYFTNVIDKL YGKAIVKLE 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.696 174.700 -0.006 0.000 1.109 20 T CA 0.000 62.109 62.100 0.014 0.000 1.349 20 T CB 0.000 68.894 68.868 0.042 0.000 0.612 21 S N 1.541 117.234 115.700 -0.011 0.000 2.383 21 S HA -0.182 4.283 4.470 -0.009 0.000 0.229 21 S C 1.650 176.215 174.600 -0.058 0.000 1.030 21 S CA 1.428 59.580 58.200 -0.080 0.000 1.002 21 S CB -0.863 62.290 63.200 -0.079 0.000 0.829 21 S HN 0.714 nan 8.310 nan 0.000 0.467 22 N N 1.602 120.315 118.700 0.023 0.000 2.120 22 N HA -0.081 4.654 4.740 -0.009 0.000 0.188 22 N C 1.728 177.241 175.510 0.005 0.000 1.024 22 N CA 1.590 54.655 53.050 0.024 0.000 0.852 22 N CB -0.287 38.273 38.487 0.122 0.000 1.003 22 N HN 0.669 nan 8.380 nan 0.000 0.424 23 E N 0.537 120.745 120.200 0.013 0.000 2.268 23 E HA -0.044 4.301 4.350 -0.009 0.000 0.195 23 E C 1.963 178.554 176.600 -0.015 0.000 0.995 23 E CA 0.273 56.677 56.400 0.006 0.000 0.836 23 E CB 0.081 29.788 29.700 0.012 0.000 0.763 23 E HN 0.321 nan 8.360 nan 0.000 0.491 24 L N 0.337 121.537 121.223 -0.040 0.000 2.156 24 L HA -0.066 4.269 4.340 -0.009 0.000 0.208 24 L C 1.459 178.288 176.870 -0.069 0.000 1.095 24 L CA 0.597 55.407 54.840 -0.051 0.000 0.770 24 L CB 0.065 42.075 42.059 -0.082 0.000 0.914 24 L HN 0.163 nan 8.230 nan 0.000 0.439 25 L N 1.214 122.375 121.223 -0.103 0.000 2.939 25 L HA 0.196 4.530 4.340 -0.009 0.000 0.239 25 L C -0.416 176.435 176.870 -0.032 0.000 1.325 25 L CA 0.046 54.819 54.840 -0.111 0.000 1.170 25 L CB -0.392 41.563 42.059 -0.173 0.000 1.538 25 L HN 0.185 nan 8.230 nan 0.000 0.452 26 L N -0.917 120.295 121.223 -0.018 0.000 2.359 26 L HA 0.547 4.882 4.340 -0.009 0.000 0.256 26 L C -2.515 174.353 176.870 -0.003 0.000 1.026 26 L CA -2.204 52.637 54.840 0.002 0.000 0.828 26 L CB 2.055 44.118 42.059 0.007 0.000 1.406 26 L HN -0.167 nan 8.230 nan 0.000 0.413 27 P HA 0.179 nan 4.420 nan 0.000 0.266 27 P C -0.944 176.352 177.300 -0.007 0.000 1.215 27 P CA 0.243 63.341 63.100 -0.004 0.000 0.763 27 P CB 0.306 32.010 31.700 0.007 0.000 0.806 28 L N 6.645 127.859 121.223 -0.015 0.000 2.375 28 L HA 0.354 4.689 4.340 -0.009 0.000 0.268 28 L C -1.062 175.800 176.870 -0.013 0.000 1.058 28 L CA -2.096 52.737 54.840 -0.011 0.000 0.803 28 L CB 0.769 42.822 42.059 -0.011 0.000 1.212 28 L HN 0.225 nan 8.230 nan 0.000 0.451 29 P HA -0.111 nan 4.420 nan 0.000 0.216 29 P C 0.561 177.853 177.300 -0.014 0.000 1.150 29 P CA 1.222 64.318 63.100 -0.008 0.000 0.843 29 P CB 0.171 31.869 31.700 -0.003 0.000 0.787 30 N N -1.251 117.442 118.700 -0.012 0.000 2.336 30 N HA 0.002 4.736 4.740 -0.009 0.000 0.189 30 N C 0.003 175.489 175.510 -0.041 0.000 1.113 30 N CA 0.357 53.399 53.050 -0.013 0.000 0.858 30 N CB -0.496 37.999 38.487 0.014 0.000 0.970 30 N HN 0.135 nan 8.380 nan 0.000 0.471 31 D N 1.359 121.728 120.400 -0.050 0.000 2.423 31 D HA 0.017 4.652 4.640 -0.009 0.000 0.238 31 D C 0.335 176.561 176.300 -0.123 0.000 1.142 31 D CA 0.530 54.481 54.000 -0.082 0.000 0.884 31 D CB 0.861 41.620 40.800 -0.068 0.000 1.199 31 D HN -0.163 nan 8.370 nan 0.000 0.438 32 K N 2.551 122.837 120.400 -0.190 0.000 2.227 32 K HA 0.374 4.689 4.320 -0.009 0.000 0.280 32 K C -0.056 176.490 176.600 -0.090 0.000 1.041 32 K CA -0.447 55.687 56.287 -0.255 0.000 0.905 32 K CB 0.983 33.082 32.500 -0.669 0.000 1.068 32 K HN 0.322 nan 8.250 nan 0.000 0.470 33 L N 3.100 124.303 121.223 -0.034 0.000 2.331 33 L HA 0.519 4.853 4.340 -0.009 0.000 0.275 33 L C -0.399 176.532 176.870 0.102 0.000 1.022 33 L CA -1.331 53.529 54.840 0.033 0.000 0.812 33 L CB 1.027 43.100 42.059 0.024 0.000 1.257 33 L HN 0.273 nan 8.230 nan 0.000 0.435 34 L N 2.075 123.394 121.223 0.160 0.000 2.376 34 L HA 0.877 5.212 4.340 -0.009 0.000 0.275 34 L C 0.026 176.974 176.870 0.129 0.000 0.987 34 L CA 0.460 55.400 54.840 0.166 0.000 0.828 34 L CB 1.355 43.567 42.059 0.255 0.000 1.249 34 L HN 0.807 nan 8.230 nan 0.000 0.409 35 G N 3.348 112.188 108.800 0.067 0.000 2.549 35 G HA2 -0.135 3.820 3.960 -0.009 0.000 0.404 35 G HA3 -0.135 3.820 3.960 -0.009 0.000 0.404 35 G C -1.140 173.792 174.900 0.054 0.000 1.292 35 G CA -0.341 44.790 45.100 0.051 0.000 0.935 35 G HN 0.789 nan 8.290 nan 0.000 0.512 36 D N 0.832 121.263 120.400 0.051 0.000 2.343 36 D HA 0.459 5.094 4.640 -0.009 0.000 0.255 36 D C -0.660 175.672 176.300 0.053 0.000 1.187 36 D CA -1.807 52.222 54.000 0.047 0.000 0.875 36 D CB 1.283 42.110 40.800 0.046 0.000 1.136 36 D HN 0.020 nan 8.370 nan 0.000 0.469 37 P HA -0.115 nan 4.420 nan 0.000 0.220 37 P C 0.465 177.790 177.300 0.042 0.000 1.144 37 P CA 1.076 64.201 63.100 0.041 0.000 0.800 37 P CB 0.299 32.017 31.700 0.030 0.000 0.772 38 K N -1.154 119.271 120.400 0.042 0.000 2.440 38 K HA 0.334 4.649 4.320 -0.009 0.000 0.206 38 K C 0.598 177.229 176.600 0.052 0.000 1.025 38 K CA -0.410 55.902 56.287 0.041 0.000 1.135 38 K CB -0.009 32.511 32.500 0.033 0.000 0.856 38 K HN 0.024 nan 8.250 nan 0.000 0.502 39 A N 2.297 125.155 122.820 0.064 0.000 2.507 39 A HA 0.154 4.469 4.320 -0.009 0.000 0.235 39 A C -1.390 176.247 177.584 0.087 0.000 1.070 39 A CA -0.662 51.426 52.037 0.085 0.000 0.768 39 A CB 0.099 19.157 19.000 0.096 0.000 1.011 39 A HN -0.034 nan 8.150 nan 0.000 0.502 40 P HA -0.035 nan 4.420 nan 0.000 0.217 40 P C 0.095 177.450 177.300 0.091 0.000 1.150 40 P CA 1.006 64.156 63.100 0.083 0.000 0.832 40 P CB 0.078 31.829 31.700 0.085 0.000 0.787 41 I N -0.792 119.852 120.570 0.124 0.000 2.562 41 I HA 0.332 4.497 4.170 -0.009 0.000 0.301 41 I C -0.142 176.038 176.117 0.105 0.000 1.003 41 I CA -1.692 59.672 61.300 0.107 0.000 1.127 41 I CB 1.425 39.486 38.000 0.102 0.000 1.304 41 I HN -0.216 nan 8.210 nan 0.000 0.446 42 L N 6.422 127.711 121.223 0.110 0.000 2.362 42 L HA 0.642 4.977 4.340 -0.009 0.000 0.275 42 L C -0.822 176.152 176.870 0.174 0.000 0.998 42 L CA -0.403 54.515 54.840 0.130 0.000 0.820 42 L CB 1.582 43.706 42.059 0.109 0.000 1.270 42 L HN 0.672 nan 8.230 nan 0.000 0.415 43 M N 6.226 125.957 119.600 0.218 0.000 2.190 43 M HA 0.580 5.055 4.480 -0.009 0.000 0.312 43 M C -1.822 174.636 176.300 0.264 0.000 0.990 43 M CA -0.378 55.104 55.300 0.303 0.000 0.927 43 M CB 1.265 34.100 32.600 0.392 0.000 1.571 43 M HN 0.626 nan 8.290 nan 0.000 0.427 44 I N 3.961 124.701 120.570 0.283 0.000 2.378 44 I HA 0.376 4.541 4.170 -0.009 0.000 0.291 44 I C -0.507 175.738 176.117 0.212 0.000 0.992 44 I CA -0.428 60.963 61.300 0.151 0.000 1.154 44 I CB 1.834 39.927 38.000 0.155 0.000 1.315 44 I HN 0.696 nan 8.210 nan 0.000 0.448 45 E N 6.267 126.474 120.200 0.012 0.000 2.187 45 E HA 0.384 4.729 4.350 -0.009 0.000 0.268 45 E C -1.799 174.613 176.600 -0.313 0.000 0.896 45 E CA -0.631 55.747 56.400 -0.036 0.000 0.766 45 E CB 1.384 31.259 29.700 0.291 0.000 1.142 45 E HN 0.419 nan 8.360 nan 0.000 0.408 46 Y N 1.978 122.143 120.300 -0.226 0.000 2.331 46 Y HA 0.645 5.187 4.550 -0.013 0.000 0.338 46 Y C 0.185 175.960 175.900 -0.207 0.000 0.992 46 Y CA -0.345 57.614 58.100 -0.234 0.000 1.121 46 Y CB 2.120 40.488 38.460 -0.152 0.000 1.184 46 Y HN 0.601 nan 8.280 nan 0.000 0.469 47 A N 1.666 124.524 122.820 0.064 0.000 2.604 47 A HA 0.628 4.942 4.320 -0.009 0.000 0.295 47 A C -1.121 176.713 177.584 0.416 0.000 1.067 47 A CA -0.820 51.391 52.037 0.290 0.000 0.683 47 A CB 1.439 20.778 19.000 0.564 0.000 1.281 47 A HN 0.512 nan 8.150 nan 0.000 0.407 48 S N 0.493 116.439 115.700 0.411 0.000 2.525 48 S HA 0.456 4.921 4.470 -0.009 0.000 0.278 48 S C 0.842 175.663 174.600 0.369 0.000 1.234 48 S CA -0.637 57.780 58.200 0.361 0.000 1.058 48 S CB 0.118 63.491 63.200 0.287 0.000 0.983 48 S HN 0.621 nan 8.310 nan 0.000 0.495 49 L N 3.734 125.063 121.223 0.177 0.000 2.362 49 L HA 0.001 4.336 4.340 -0.009 0.000 0.219 49 L C 2.213 179.159 176.870 0.127 0.000 1.134 49 L CA 1.269 56.033 54.840 -0.126 0.000 0.807 49 L CB -0.609 41.322 42.059 -0.213 0.000 0.927 49 L HN 0.888 nan 8.230 nan 0.000 0.447 50 T N -5.051 109.615 114.554 0.186 0.000 3.105 50 T HA 0.058 4.403 4.350 -0.009 0.000 0.253 50 T C 0.595 175.463 174.700 0.279 0.000 1.047 50 T CA -0.459 61.760 62.100 0.199 0.000 0.944 50 T CB -0.583 68.237 68.868 -0.080 0.000 1.016 50 T HN 0.231 nan 8.240 nan 0.000 0.544 51 C N 2.500 122.000 119.300 0.333 0.000 2.629 51 C HA 0.374 4.829 4.460 -0.009 0.000 0.410 51 C C 1.745 176.969 174.990 0.390 0.000 1.339 51 C CA -0.780 58.429 59.018 0.319 0.000 1.810 51 C CB -1.257 26.676 27.740 0.320 0.000 2.549 51 C HN 0.570 nan 8.230 nan 0.000 0.589 52 Y N 3.911 124.318 120.300 0.177 0.000 2.133 52 Y HA -0.079 4.421 4.550 -0.084 0.000 0.287 52 Y C 2.327 178.408 175.900 0.303 0.000 1.134 52 Y CA 2.476 60.695 58.100 0.200 0.000 1.133 52 Y CB -0.863 37.658 38.460 0.102 0.000 0.987 52 Y HN 0.928 nan 8.280 nan 0.000 0.502 53 H N -1.933 117.167 119.070 0.051 0.000 2.422 53 H HA -0.195 4.442 4.556 0.136 0.000 0.298 53 H C 2.289 177.745 175.328 0.212 0.000 1.098 53 H CA 1.078 57.146 56.048 0.033 0.000 1.315 53 H CB -0.249 29.591 29.762 0.130 0.000 1.382 53 H HN 0.364 nan 8.280 nan 0.000 0.523 54 C N 0.404 119.920 119.300 0.360 0.000 2.425 54 C HA -0.141 4.313 4.460 -0.009 0.000 0.277 54 C C 3.145 178.233 174.990 0.162 0.000 1.280 54 C CA 1.188 60.404 59.018 0.329 0.000 1.744 54 C CB -0.797 27.192 27.740 0.415 0.000 1.989 54 C HN 0.694 nan 8.230 nan 0.000 0.491 55 S N 1.070 116.913 115.700 0.238 0.000 2.406 55 S HA -0.016 4.449 4.470 -0.009 0.000 0.228 55 S C 1.689 176.362 174.600 0.121 0.000 1.020 55 S CA 1.129 59.453 58.200 0.206 0.000 0.965 55 S CB -0.660 62.779 63.200 0.399 0.000 0.798 55 S HN 0.636 nan 8.310 nan 0.000 0.488 56 L N -0.269 121.020 121.223 0.109 0.000 2.072 56 L HA 0.080 4.415 4.340 -0.009 0.000 0.205 56 L C 2.500 179.520 176.870 0.250 0.000 1.079 56 L CA 1.542 56.452 54.840 0.116 0.000 0.752 56 L CB -0.672 41.372 42.059 -0.025 0.000 0.906 56 L HN 0.320 nan 8.230 nan 0.000 0.436 57 F N 0.382 120.440 119.950 0.179 0.000 2.095 57 F HA -0.277 4.241 4.527 -0.014 0.000 0.298 57 F C 2.722 178.414 175.800 -0.180 0.000 1.104 57 F CA 1.753 59.710 58.000 -0.071 0.000 1.232 57 F CB -0.399 38.519 39.000 -0.137 0.000 0.987 57 F HN 0.119 nan 8.300 nan 0.000 0.475 58 H N -0.183 118.727 119.070 -0.266 0.000 2.457 58 H HA -0.084 4.464 4.556 -0.014 0.000 0.294 58 H C 2.415 177.608 175.328 -0.225 0.000 1.064 58 H CA 1.527 57.332 56.048 -0.404 0.000 1.330 58 H CB -0.208 29.120 29.762 -0.724 0.000 1.395 58 H HN 0.354 nan 8.280 nan 0.000 0.541 59 R N 0.596 121.067 120.500 -0.048 0.000 2.075 59 R HA -0.052 4.282 4.340 -0.009 0.000 0.226 59 R C 1.085 177.352 176.300 -0.054 0.000 1.114 59 R CA 1.091 57.181 56.100 -0.016 0.000 0.972 59 R CB 0.335 30.653 30.300 0.030 0.000 0.869 59 R HN 0.176 nan 8.270 nan 0.000 0.437 60 N N -0.729 117.926 118.700 -0.076 0.000 2.294 60 N HA 0.043 4.778 4.740 -0.009 0.000 0.186 60 N C 1.088 176.512 175.510 -0.143 0.000 1.107 60 N CA 0.485 53.499 53.050 -0.061 0.000 0.884 60 N CB 1.321 39.829 38.487 0.036 0.000 1.030 60 N HN 0.063 nan 8.380 nan 0.000 0.482 61 V N -0.414 119.299 119.914 -0.335 0.000 2.996 61 V HA 0.115 4.230 4.120 -0.009 0.000 0.235 61 V C 1.608 177.350 176.094 -0.588 0.000 1.205 61 V CA 0.012 62.045 62.300 -0.444 0.000 1.225 61 V CB -0.282 31.220 31.823 -0.535 0.000 0.995 61 V HN -0.031 nan 8.190 nan 0.000 0.484 62 F N 2.530 121.859 119.950 -1.035 0.000 2.161 62 F HA -0.075 4.448 4.527 -0.007 0.000 0.300 62 F C -0.300 175.261 175.800 -0.398 0.000 1.089 62 F CA 2.037 59.545 58.000 -0.820 0.000 1.282 62 F CB -1.198 37.266 39.000 -0.893 0.000 1.010 62 F HN 0.225 nan 8.300 nan 0.000 0.485 63 P HA -0.195 nan 4.420 nan 0.000 0.216 63 P C 1.421 178.558 177.300 -0.272 0.000 1.150 63 P CA 1.657 64.663 63.100 -0.156 0.000 0.837 63 P CB -0.043 31.614 31.700 -0.071 0.000 0.786 64 K N -0.688 119.541 120.400 -0.284 0.000 2.103 64 K HA 0.029 4.344 4.320 -0.009 0.000 0.204 64 K C 2.115 178.516 176.600 -0.331 0.000 1.052 64 K CA 0.890 57.020 56.287 -0.261 0.000 0.945 64 K CB -0.910 31.474 32.500 -0.194 0.000 0.722 64 K HN 0.251 nan 8.250 nan 0.000 0.443 65 I N 1.052 121.357 120.570 -0.442 0.000 2.226 65 I HA -0.295 3.870 4.170 -0.009 0.000 0.245 65 I C 2.595 178.407 176.117 -0.509 0.000 1.100 65 I CA 1.246 62.287 61.300 -0.432 0.000 1.374 65 I CB -0.214 37.376 38.000 -0.684 0.000 1.057 65 I HN 0.172 nan 8.210 nan 0.000 0.413 66 K N 1.216 121.159 120.400 -0.761 0.000 2.026 66 K HA -0.214 4.101 4.320 -0.009 0.000 0.208 66 K C 1.963 178.357 176.600 -0.343 0.000 1.048 66 K CA 1.634 57.570 56.287 -0.585 0.000 0.929 66 K CB -0.004 32.165 32.500 -0.551 0.000 0.713 66 K HN 0.310 nan 8.250 nan 0.000 0.439 67 E N 0.268 120.285 120.200 -0.305 0.000 2.077 67 E HA -0.193 4.152 4.350 -0.009 0.000 0.193 67 E C 2.021 178.448 176.600 -0.288 0.000 0.989 67 E CA 1.187 57.443 56.400 -0.241 0.000 0.800 67 E CB 0.075 29.654 29.700 -0.203 0.000 0.746 67 E HN 0.232 nan 8.360 nan 0.000 0.452 68 K N -0.567 119.594 120.400 -0.399 0.000 2.116 68 K HA -0.100 4.215 4.320 -0.009 0.000 0.203 68 K C 1.047 177.213 176.600 -0.722 0.000 1.052 68 K CA 1.123 57.031 56.287 -0.631 0.000 0.952 68 K CB 0.239 32.202 32.500 -0.896 0.000 0.729 68 K HN 0.115 nan 8.250 nan 0.000 0.446 69 Y N -1.263 118.900 120.300 -0.228 0.000 2.585 69 Y HA 0.233 4.777 4.550 -0.010 0.000 0.272 69 Y C 1.556 177.362 175.900 -0.156 0.000 1.119 69 Y CA -0.275 57.705 58.100 -0.200 0.000 1.255 69 Y CB 0.433 38.776 38.460 -0.194 0.000 1.284 69 Y HN -0.103 nan 8.280 nan 0.000 0.499 70 I N -0.299 120.238 120.570 -0.055 0.000 2.556 70 I HA -0.105 4.059 4.170 -0.009 0.000 0.251 70 I C 1.307 177.383 176.117 -0.068 0.000 1.105 70 I CA 0.869 62.134 61.300 -0.058 0.000 1.436 70 I CB -0.076 37.843 38.000 -0.134 0.000 1.139 70 I HN -0.016 nan 8.210 nan 0.000 0.438 71 D N 0.833 121.165 120.400 -0.113 0.000 2.218 71 D HA -0.137 4.498 4.640 -0.009 0.000 0.204 71 D C 2.072 178.329 176.300 -0.072 0.000 0.976 71 D CA 1.793 55.738 54.000 -0.092 0.000 0.853 71 D CB -0.234 40.499 40.800 -0.112 0.000 0.939 71 D HN 0.392 nan 8.370 nan 0.000 0.481 72 T N -3.715 110.789 114.554 -0.085 0.000 3.107 72 T HA 0.332 4.676 4.350 -0.009 0.000 0.249 72 T C 1.663 176.346 174.700 -0.027 0.000 1.096 72 T CA 0.524 62.580 62.100 -0.075 0.000 1.012 72 T CB 0.458 69.248 68.868 -0.130 0.000 0.977 72 T HN 0.183 nan 8.240 nan 0.000 0.527 73 G N 1.711 110.509 108.800 -0.002 0.000 2.143 73 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.249 73 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.249 73 G C 0.780 175.727 174.900 0.078 0.000 0.981 73 G CA 0.451 45.573 45.100 0.036 0.000 0.665 73 G HN 0.548 nan 8.290 nan 0.000 0.528 74 K N -1.126 119.319 120.400 0.076 0.000 2.243 74 K HA 0.345 4.660 4.320 -0.009 0.000 0.201 74 K C 1.109 177.806 176.600 0.163 0.000 1.051 74 K CA 0.957 57.329 56.287 0.141 0.000 0.970 74 K CB 0.302 32.815 32.500 0.023 0.000 0.755 74 K HN 0.506 nan 8.250 nan 0.000 0.465 75 M N 1.232 120.905 119.600 0.120 0.000 2.324 75 M HA 0.235 4.710 4.480 -0.009 0.000 0.288 75 M C -1.979 174.393 176.300 0.121 0.000 1.097 75 M CA -1.020 54.348 55.300 0.113 0.000 0.928 75 M CB 1.761 34.408 32.600 0.078 0.000 1.648 75 M HN -0.118 nan 8.290 nan 0.000 0.460 76 L N 5.267 126.569 121.223 0.132 0.000 2.292 76 L HA 0.462 4.797 4.340 -0.009 0.000 0.284 76 L C -1.851 175.154 176.870 0.225 0.000 1.065 76 L CA 0.040 54.968 54.840 0.147 0.000 0.806 76 L CB 0.950 43.072 42.059 0.106 0.000 1.175 76 L HN 0.673 nan 8.230 nan 0.000 0.431 77 Y N 6.019 126.388 120.300 0.114 0.000 2.335 77 Y HA 0.666 5.208 4.550 -0.012 0.000 0.338 77 Y C -0.927 175.083 175.900 0.183 0.000 0.977 77 Y CA -1.019 57.192 58.100 0.185 0.000 1.114 77 Y CB 1.054 39.666 38.460 0.253 0.000 1.182 77 Y HN 0.549 nan 8.280 nan 0.000 0.463 78 I N 8.243 128.615 120.570 -0.330 0.000 2.411 78 I HA 0.202 4.367 4.170 -0.009 0.000 0.284 78 I C -1.237 174.593 176.117 -0.479 0.000 1.012 78 I CA -0.726 60.384 61.300 -0.316 0.000 1.119 78 I CB 0.997 38.909 38.000 -0.146 0.000 1.261 78 I HN 0.524 nan 8.210 nan 0.000 0.448 79 F N 7.103 126.703 119.950 -0.583 0.000 2.404 79 F HA 0.535 5.053 4.527 -0.016 0.000 0.345 79 F C 0.011 175.630 175.800 -0.302 0.000 1.110 79 F CA -0.280 57.480 58.000 -0.399 0.000 1.130 79 F CB 0.628 39.548 39.000 -0.133 0.000 1.129 79 F HN 0.346 nan 8.300 nan 0.000 0.500 80 R N 4.726 124.605 120.500 -1.034 0.000 2.599 80 R HA 0.290 4.625 4.340 -0.009 0.000 0.295 80 R C -0.830 174.949 176.300 -0.869 0.000 0.963 80 R CA -1.038 54.554 56.100 -0.847 0.000 0.883 80 R CB 1.355 31.107 30.300 -0.913 0.000 1.171 80 R HN 0.622 nan 8.270 nan 0.000 0.450 81 H N 1.855 120.741 119.070 -0.306 0.000 2.707 81 H HA 0.061 4.610 4.556 -0.012 0.000 0.359 81 H C -0.662 174.745 175.328 0.130 0.000 1.113 81 H CA 0.632 56.619 56.048 -0.101 0.000 1.422 81 H CB 0.782 30.582 29.762 0.063 0.000 1.443 81 H HN 0.473 nan 8.280 nan 0.000 0.591 82 F N 3.871 123.912 119.950 0.152 0.000 2.794 82 F HA 0.256 4.773 4.527 -0.016 0.000 0.353 82 F C -2.538 173.321 175.800 0.099 0.000 1.371 82 F CA -1.932 56.148 58.000 0.133 0.000 1.173 82 F CB 0.925 40.009 39.000 0.139 0.000 1.693 82 F HN 0.293 nan 8.300 nan 0.000 0.606 83 P HA 0.220 nan 4.420 nan 0.000 0.271 83 P C 0.203 177.484 177.300 -0.033 0.000 1.216 83 P CA 0.096 63.198 63.100 0.004 0.000 0.776 83 P CB 1.367 33.019 31.700 -0.079 0.000 0.881 84 L N 0.759 121.991 121.223 0.016 0.000 3.086 84 L HA 0.280 4.615 4.340 -0.009 0.000 0.274 84 L C 0.054 176.915 176.870 -0.014 0.000 1.184 84 L CA 0.043 54.895 54.840 0.020 0.000 1.002 84 L CB 0.108 42.225 42.059 0.098 0.000 1.383 84 L HN 0.450 nan 8.230 nan 0.000 0.582 85 D N -3.940 116.431 120.400 -0.048 0.000 2.692 85 D HA 0.033 4.668 4.640 -0.009 0.000 0.303 85 D C 0.389 176.650 176.300 -0.065 0.000 1.278 85 D CA -0.720 53.249 54.000 -0.052 0.000 0.852 85 D CB 0.541 41.294 40.800 -0.079 0.000 1.375 85 D HN -0.107 nan 8.370 nan 0.000 0.453 86 Y N 0.501 120.703 120.300 -0.163 0.000 2.114 86 Y HA -0.058 4.484 4.550 -0.014 0.000 0.284 86 Y C 2.270 178.052 175.900 -0.198 0.000 1.143 86 Y CA 1.808 59.815 58.100 -0.154 0.000 1.135 86 Y CB 0.034 38.413 38.460 -0.134 0.000 0.980 86 Y HN 0.292 nan 8.280 nan 0.000 0.499 87 R N -0.389 119.983 120.500 -0.212 0.000 2.083 87 R HA -0.163 4.172 4.340 -0.009 0.000 0.237 87 R C 2.571 178.612 176.300 -0.432 0.000 1.137 87 R CA 1.418 57.213 56.100 -0.508 0.000 0.951 87 R CB -1.008 28.556 30.300 -1.227 0.000 0.851 87 R HN 0.535 nan 8.270 nan 0.000 0.434 88 G N 0.865 109.454 108.800 -0.352 0.000 2.408 88 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.217 88 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.217 88 G C 1.302 176.111 174.900 -0.150 0.000 1.150 88 G CA 0.197 45.188 45.100 -0.181 0.000 0.776 88 G HN 0.147 nan 8.290 nan 0.000 0.542 89 L N 0.502 121.604 121.223 -0.203 0.000 2.072 89 L HA 0.153 4.488 4.340 -0.009 0.000 0.205 89 L C 2.518 179.237 176.870 -0.250 0.000 1.079 89 L CA 1.639 56.350 54.840 -0.215 0.000 0.752 89 L CB -0.392 41.538 42.059 -0.215 0.000 0.906 89 L HN -0.048 nan 8.230 nan 0.000 0.436 90 K N -0.011 120.190 120.400 -0.332 0.000 2.097 90 K HA -0.038 4.277 4.320 -0.009 0.000 0.206 90 K C 2.085 178.622 176.600 -0.105 0.000 1.049 90 K CA 1.329 57.443 56.287 -0.289 0.000 0.933 90 K CB -0.658 31.601 32.500 -0.402 0.000 0.717 90 K HN 0.467 nan 8.250 nan 0.000 0.442 91 A N 1.511 124.332 122.820 0.002 0.000 1.902 91 A HA -0.095 4.220 4.320 -0.009 0.000 0.217 91 A C 2.435 180.082 177.584 0.105 0.000 1.181 91 A CA 2.060 54.211 52.037 0.190 0.000 0.623 91 A CB -0.608 18.540 19.000 0.247 0.000 0.818 91 A HN 0.302 nan 8.150 nan 0.000 0.443 92 A N -0.532 122.207 122.820 -0.136 0.000 1.902 92 A HA -0.147 4.167 4.320 -0.009 0.000 0.217 92 A C 2.260 179.723 177.584 -0.202 0.000 1.181 92 A CA 1.900 53.637 52.037 -0.501 0.000 0.623 92 A CB -0.565 17.997 19.000 -0.729 0.000 0.818 92 A HN 0.545 nan 8.150 nan 0.000 0.443 93 M N -1.364 118.143 119.600 -0.154 0.000 2.117 93 M HA -0.128 4.347 4.480 -0.009 0.000 0.262 93 M C 2.136 178.401 176.300 -0.060 0.000 1.065 93 M CA 1.431 56.653 55.300 -0.129 0.000 1.114 93 M CB -0.403 32.082 32.600 -0.191 0.000 1.361 93 M HN 0.429 nan 8.290 nan 0.000 0.408 94 L N 0.511 121.674 121.223 -0.100 0.000 2.131 94 L HA -0.149 4.186 4.340 -0.009 0.000 0.210 94 L C 2.628 179.302 176.870 -0.327 0.000 1.092 94 L CA 2.067 56.801 54.840 -0.177 0.000 0.759 94 L CB -0.771 41.240 42.059 -0.079 0.000 0.903 94 L HN 0.410 nan 8.230 nan 0.000 0.435 95 S N -2.108 113.387 115.700 -0.340 0.000 2.440 95 S HA -0.244 4.220 4.470 -0.009 0.000 0.238 95 S C 1.890 176.574 174.600 0.140 0.000 1.010 95 S CA 1.155 59.130 58.200 -0.375 0.000 0.972 95 S CB -1.018 62.167 63.200 -0.025 0.000 0.774 95 S HN 0.657 nan 8.310 nan 0.000 0.501 96 H N -0.736 118.399 119.070 0.109 0.000 2.559 96 H HA 0.136 4.686 4.556 -0.010 0.000 0.273 96 H C 1.391 176.737 175.328 0.030 0.000 1.000 96 H CA 0.694 56.825 56.048 0.138 0.000 1.195 96 H CB -0.184 29.617 29.762 0.064 0.000 1.368 96 H HN 0.486 nan 8.280 nan 0.000 0.592 97 c N 0.691 119.301 118.600 0.018 0.000 2.539 97 c HA -0.025 4.539 4.570 -0.009 0.000 0.271 97 c C 0.313 174.157 174.090 -0.410 0.000 1.412 97 c CA 0.208 56.403 56.329 -0.224 0.000 1.729 97 c CB -1.511 40.772 42.510 -0.379 0.000 1.739 97 c HN 0.308 nan 8.230 nan 0.000 0.570 98 Y N 0.547 120.846 120.300 -0.002 0.000 2.464 98 Y HA 0.262 4.808 4.550 -0.007 0.000 0.326 98 Y C 1.022 177.002 175.900 0.133 0.000 0.969 98 Y CA -0.370 57.772 58.100 0.071 0.000 1.270 98 Y CB 0.379 38.882 38.460 0.072 0.000 1.103 98 Y HN 0.257 nan 8.280 nan 0.000 0.491 99 E N 2.093 122.385 120.200 0.154 0.000 2.075 99 E HA -0.002 4.343 4.350 -0.009 0.000 0.190 99 E C 0.055 176.714 176.600 0.098 0.000 0.969 99 E CA 0.385 56.837 56.400 0.087 0.000 0.815 99 E CB 0.282 30.005 29.700 0.038 0.000 0.776 99 E HN 0.484 nan 8.360 nan 0.000 0.457 100 K N 1.946 122.425 120.400 0.133 0.000 2.382 100 K HA -0.056 4.258 4.320 -0.009 0.000 0.275 100 K C 1.294 178.000 176.600 0.175 0.000 1.009 100 K CA 0.044 56.407 56.287 0.127 0.000 0.970 100 K CB 0.647 33.222 32.500 0.125 0.000 0.934 100 K HN 0.149 nan 8.250 nan 0.000 0.479 101 Q N 2.145 122.029 119.800 0.140 0.000 2.096 101 Q HA -0.237 4.098 4.340 -0.009 0.000 0.204 101 Q C 0.980 177.141 176.000 0.268 0.000 0.982 101 Q CA 1.461 57.370 55.803 0.177 0.000 0.850 101 Q CB 0.091 28.899 28.738 0.116 0.000 0.901 101 Q HN 0.498 nan 8.270 nan 0.000 0.422 102 E N 0.941 121.274 120.200 0.221 0.000 2.152 102 E HA -0.138 4.206 4.350 -0.009 0.000 0.192 102 E C 1.641 178.418 176.600 0.295 0.000 0.983 102 E CA 1.091 57.647 56.400 0.259 0.000 0.818 102 E CB -0.077 29.731 29.700 0.181 0.000 0.758 102 E HN 0.524 nan 8.360 nan 0.000 0.467 103 D N -0.138 120.424 120.400 0.271 0.000 2.117 103 D HA -0.156 4.479 4.640 -0.009 0.000 0.198 103 D C 1.833 178.301 176.300 0.280 0.000 0.982 103 D CA 0.752 54.923 54.000 0.285 0.000 0.828 103 D CB -0.449 40.558 40.800 0.346 0.000 0.967 103 D HN 0.220 nan 8.370 nan 0.000 0.464 104 Y N 0.429 120.859 120.300 0.217 0.000 2.114 104 Y HA -0.241 4.305 4.550 -0.007 0.000 0.284 104 Y C 2.205 178.214 175.900 0.181 0.000 1.143 104 Y CA 1.397 59.610 58.100 0.189 0.000 1.135 104 Y CB -0.567 37.998 38.460 0.175 0.000 0.980 104 Y HN -0.067 nan 8.280 nan 0.000 0.499 105 F N 1.293 121.376 119.950 0.222 0.000 2.126 105 F HA -0.276 4.247 4.527 -0.007 0.000 0.299 105 F C 2.002 177.791 175.800 -0.019 0.000 1.096 105 F CA 2.151 60.213 58.000 0.103 0.000 1.255 105 F CB -0.697 38.423 39.000 0.200 0.000 0.997 105 F HN 0.060 nan 8.300 nan 0.000 0.479 106 N N -0.025 118.647 118.700 -0.045 0.000 2.244 106 N HA -0.193 4.541 4.740 -0.009 0.000 0.183 106 N C 1.812 177.142 175.510 -0.301 0.000 1.016 106 N CA 1.339 54.278 53.050 -0.186 0.000 0.866 106 N CB -0.821 37.675 38.487 0.015 0.000 0.980 106 N HN 0.457 nan 8.380 nan 0.000 0.430 107 F N 2.262 121.931 119.950 -0.469 0.000 2.084 107 F HA -0.086 4.438 4.527 -0.006 0.000 0.296 107 F C 1.912 177.401 175.800 -0.518 0.000 1.111 107 F CA 1.264 58.894 58.000 -0.617 0.000 1.224 107 F CB -0.355 38.038 39.000 -1.012 0.000 0.991 107 F HN -0.046 nan 8.300 nan 0.000 0.471 108 N N 1.034 119.414 118.700 -0.533 0.000 2.104 108 N HA -0.240 4.495 4.740 -0.009 0.000 0.190 108 N C 1.894 176.989 175.510 -0.691 0.000 1.024 108 N CA 1.581 54.222 53.050 -0.681 0.000 0.853 108 N CB -0.600 37.489 38.487 -0.664 0.000 1.008 108 N HN 0.408 nan 8.380 nan 0.000 0.424 109 K N 0.927 120.950 120.400 -0.629 0.000 2.063 109 K HA -0.076 4.238 4.320 -0.009 0.000 0.208 109 K C 1.953 178.369 176.600 -0.307 0.000 1.048 109 K CA 1.441 57.465 56.287 -0.438 0.000 0.928 109 K CB -0.108 32.029 32.500 -0.605 0.000 0.713 109 K HN 0.116 nan 8.250 nan 0.000 0.442 110 A N 0.484 123.056 122.820 -0.414 0.000 1.902 110 A HA -0.099 4.216 4.320 -0.009 0.000 0.217 110 A C 2.235 179.580 177.584 -0.398 0.000 1.181 110 A CA 1.660 53.480 52.037 -0.362 0.000 0.623 110 A CB -0.612 18.153 19.000 -0.391 0.000 0.818 110 A HN 0.178 nan 8.150 nan 0.000 0.443 111 V N -1.044 118.510 119.914 -0.601 0.000 2.261 111 V HA -0.247 3.868 4.120 -0.009 0.000 0.246 111 V C 2.314 178.264 176.094 -0.240 0.000 1.047 111 V CA 2.089 64.085 62.300 -0.507 0.000 1.015 111 V CB -1.110 30.343 31.823 -0.616 0.000 0.642 111 V HN 0.513 nan 8.190 nan 0.000 0.446 112 F N 1.057 120.883 119.950 -0.207 0.000 2.091 112 F HA -0.225 4.288 4.527 -0.023 0.000 0.299 112 F C 2.381 178.160 175.800 -0.035 0.000 1.103 112 F CA 2.130 60.080 58.000 -0.083 0.000 1.228 112 F CB -1.071 37.833 39.000 -0.161 0.000 0.984 112 F HN 0.232 nan 8.300 nan 0.000 0.477 113 N N -0.091 118.668 118.700 0.098 0.000 2.223 113 N HA -0.160 4.575 4.740 -0.009 0.000 0.185 113 N C 1.266 176.790 175.510 0.023 0.000 1.016 113 N CA 1.369 54.447 53.050 0.046 0.000 0.863 113 N CB -0.205 38.269 38.487 -0.022 0.000 0.983 113 N HN 0.163 nan 8.380 nan 0.000 0.429 114 S N -0.897 114.772 115.700 -0.051 0.000 2.573 114 S HA 0.167 4.632 4.470 -0.009 0.000 0.244 114 S C 1.538 176.080 174.600 -0.097 0.000 0.984 114 S CA -0.586 57.553 58.200 -0.102 0.000 1.001 114 S CB -0.585 62.484 63.200 -0.219 0.000 0.788 114 S HN 0.389 nan 8.310 nan 0.000 0.456 115 I N 1.695 122.322 120.570 0.095 0.000 2.248 115 I HA -0.250 3.915 4.170 -0.009 0.000 0.248 115 I C 1.043 177.386 176.117 0.377 0.000 1.107 115 I CA 1.753 63.241 61.300 0.312 0.000 1.373 115 I CB -0.094 38.179 38.000 0.456 0.000 1.055 115 I HN 0.203 nan 8.210 nan 0.000 0.418 116 D N 0.217 120.763 120.400 0.243 0.000 2.351 116 D HA -0.100 4.535 4.640 -0.009 0.000 0.216 116 D C 2.024 178.470 176.300 0.243 0.000 0.968 116 D CA 0.803 54.944 54.000 0.235 0.000 0.899 116 D CB 0.073 40.949 40.800 0.126 0.000 0.907 116 D HN 0.279 nan 8.370 nan 0.000 0.514 117 S N -0.657 115.102 115.700 0.099 0.000 2.556 117 S HA 0.077 4.542 4.470 -0.009 0.000 0.216 117 S C 0.362 174.946 174.600 -0.026 0.000 0.970 117 S CA -0.540 57.660 58.200 0.001 0.000 0.912 117 S CB 0.265 63.391 63.200 -0.123 0.000 0.790 117 S HN 0.276 nan 8.310 nan 0.000 0.504 118 W N 2.811 124.128 121.300 0.029 0.000 2.089 118 W HA 0.160 4.813 4.660 -0.011 0.000 0.355 118 W C 0.892 177.300 176.519 -0.186 0.000 1.305 118 W CA -0.394 56.842 57.345 -0.182 0.000 1.281 118 W CB 0.246 29.404 29.460 -0.503 0.000 1.183 118 W HN 0.019 nan 8.180 nan 0.000 0.604 119 N N 1.585 120.363 118.700 0.129 0.000 2.437 119 N HA 0.037 4.771 4.740 -0.009 0.000 0.243 119 N C -0.268 175.224 175.510 -0.030 0.000 1.041 119 N CA -0.135 52.973 53.050 0.098 0.000 0.940 119 N CB 0.138 38.701 38.487 0.127 0.000 1.133 119 N HN 0.356 nan 8.380 nan 0.000 0.506 120 Y N 2.342 122.750 120.300 0.181 0.000 2.529 120 Y HA -0.032 4.512 4.550 -0.010 0.000 0.290 120 Y C 1.167 177.157 175.900 0.150 0.000 1.177 120 Y CA 0.347 58.528 58.100 0.134 0.000 1.305 120 Y CB -0.053 38.473 38.460 0.111 0.000 1.047 120 Y HN 0.637 nan 8.280 nan 0.000 0.522 121 Y N 0.242 120.613 120.300 0.118 0.000 2.314 121 Y HA 0.180 4.722 4.550 -0.013 0.000 0.294 121 Y C 0.702 176.616 175.900 0.024 0.000 1.139 121 Y CA 0.278 58.419 58.100 0.068 0.000 1.162 121 Y CB 0.136 38.633 38.460 0.062 0.000 1.121 121 Y HN -0.105 nan 8.280 nan 0.000 0.529 122 N N 1.623 120.306 118.700 -0.029 0.000 2.558 122 N HA 0.135 4.870 4.740 -0.009 0.000 0.233 122 N C -0.009 175.446 175.510 -0.092 0.000 1.038 122 N CA 0.144 53.111 53.050 -0.137 0.000 0.934 122 N CB 0.175 38.648 38.487 -0.025 0.000 1.175 122 N HN 0.467 nan 8.380 nan 0.000 0.512 123 L N 1.195 122.328 121.223 -0.151 0.000 2.622 123 L HA 0.031 4.366 4.340 -0.009 0.000 0.233 123 L C 1.125 177.917 176.870 -0.129 0.000 1.156 123 L CA 0.421 55.176 54.840 -0.142 0.000 0.866 123 L CB -0.039 41.931 42.059 -0.148 0.000 0.980 123 L HN 0.394 nan 8.230 nan 0.000 0.448 124 S N -1.766 113.823 115.700 -0.185 0.000 2.556 124 S HA 0.017 4.482 4.470 -0.009 0.000 0.216 124 S C 0.428 175.054 174.600 0.044 0.000 0.970 124 S CA -0.290 57.753 58.200 -0.261 0.000 0.912 124 S CB -0.101 62.816 63.200 -0.472 0.000 0.790 124 S HN 0.283 nan 8.310 nan 0.000 0.504 125 D N 1.949 122.395 120.400 0.077 0.000 2.338 125 D HA 0.122 4.757 4.640 -0.009 0.000 0.255 125 D C 0.251 176.708 176.300 0.262 0.000 1.237 125 D CA -0.040 54.046 54.000 0.143 0.000 0.883 125 D CB 0.382 41.251 40.800 0.114 0.000 1.087 125 D HN 0.181 nan 8.370 nan 0.000 0.485 126 L N 3.518 124.909 121.223 0.281 0.000 2.791 126 L HA 0.085 4.419 4.340 -0.009 0.000 0.239 126 L C 1.899 178.916 176.870 0.245 0.000 1.203 126 L CA -0.203 54.852 54.840 0.358 0.000 1.002 126 L CB -0.060 42.223 42.059 0.373 0.000 1.295 126 L HN 0.337 nan 8.230 nan 0.000 0.504 127 T N 0.859 115.506 114.554 0.155 0.000 2.737 127 T HA -0.246 4.099 4.350 -0.009 0.000 0.269 127 T C 1.891 176.582 174.700 -0.015 0.000 1.040 127 T CA 1.663 63.798 62.100 0.058 0.000 1.142 127 T CB -0.111 68.781 68.868 0.039 0.000 0.861 127 T HN 0.253 nan 8.240 nan 0.000 0.456 128 L N 0.997 122.169 121.223 -0.086 0.000 2.042 128 L HA -0.011 4.324 4.340 -0.009 0.000 0.210 128 L C 2.116 178.865 176.870 -0.202 0.000 1.076 128 L CA 1.639 56.302 54.840 -0.295 0.000 0.749 128 L CB -0.771 40.810 42.059 -0.797 0.000 0.893 128 L HN 0.286 nan 8.230 nan 0.000 0.432 129 L N -1.132 120.072 121.223 -0.032 0.000 2.093 129 L HA -0.207 4.128 4.340 -0.009 0.000 0.208 129 L C 2.623 179.606 176.870 0.189 0.000 1.085 129 L CA 1.207 56.164 54.840 0.196 0.000 0.755 129 L CB -0.671 41.651 42.059 0.439 0.000 0.904 129 L HN 0.407 nan 8.230 nan 0.000 0.435 130 Q N -0.392 119.416 119.800 0.014 0.000 2.084 130 Q HA -0.227 4.108 4.340 -0.009 0.000 0.202 130 Q C 2.371 178.267 176.000 -0.173 0.000 0.978 130 Q CA 1.241 56.869 55.803 -0.292 0.000 0.844 130 Q CB -0.225 28.368 28.738 -0.242 0.000 0.898 130 Q HN 0.358 nan 8.270 nan 0.000 0.426 131 R N 1.181 121.622 120.500 -0.099 0.000 2.066 131 R HA -0.115 4.219 4.340 -0.009 0.000 0.232 131 R C 2.036 178.304 176.300 -0.054 0.000 1.131 131 R CA 1.240 57.290 56.100 -0.084 0.000 0.955 131 R CB -0.308 29.935 30.300 -0.095 0.000 0.851 131 R HN 0.298 nan 8.270 nan 0.000 0.432 132 I N 1.035 121.581 120.570 -0.039 0.000 2.226 132 I HA -0.234 3.931 4.170 -0.009 0.000 0.245 132 I C 2.643 178.841 176.117 0.134 0.000 1.100 132 I CA 1.238 62.542 61.300 0.007 0.000 1.374 132 I CB -0.429 37.538 38.000 -0.053 0.000 1.057 132 I HN 0.232 nan 8.210 nan 0.000 0.413 133 A N 0.861 123.787 122.820 0.177 0.000 1.883 133 A HA -0.198 4.117 4.320 -0.009 0.000 0.217 133 A C 2.559 180.192 177.584 0.082 0.000 1.186 133 A CA 1.990 54.152 52.037 0.209 0.000 0.624 133 A CB -0.867 18.206 19.000 0.121 0.000 0.822 133 A HN 0.432 nan 8.150 nan 0.000 0.444 134 A N -0.324 122.487 122.820 -0.014 0.000 1.877 134 A HA -0.047 4.268 4.320 -0.009 0.000 0.216 134 A C 2.134 179.727 177.584 0.015 0.000 1.186 134 A CA 1.502 53.526 52.037 -0.022 0.000 0.620 134 A CB -0.654 18.311 19.000 -0.057 0.000 0.822 134 A HN 0.474 nan 8.150 nan 0.000 0.443 135 L N 0.530 121.765 121.223 0.021 0.000 2.265 135 L HA -0.135 4.200 4.340 -0.009 0.000 0.215 135 L C 2.271 179.178 176.870 0.062 0.000 1.117 135 L CA 1.414 56.270 54.840 0.026 0.000 0.782 135 L CB -0.252 41.809 42.059 0.004 0.000 0.914 135 L HN 0.588 nan 8.230 nan 0.000 0.441 136 S N -2.102 113.667 115.700 0.116 0.000 2.572 136 S HA 0.095 4.559 4.470 -0.009 0.000 0.228 136 S C 0.567 175.253 174.600 0.142 0.000 0.963 136 S CA -0.141 58.165 58.200 0.177 0.000 0.939 136 S CB -0.355 63.056 63.200 0.351 0.000 0.804 136 S HN 0.529 nan 8.310 nan 0.000 0.480 137 N N 0.141 118.892 118.700 0.085 0.000 2.714 137 N HA -0.159 4.576 4.740 -0.009 0.000 0.250 137 N C -0.738 174.796 175.510 0.040 0.000 1.117 137 N CA 0.565 53.645 53.050 0.051 0.000 0.719 137 N CB -1.640 36.874 38.487 0.045 0.000 1.081 137 N HN 0.487 nan 8.380 nan 0.000 0.557 138 L N 1.287 122.544 121.223 0.056 0.000 2.361 138 L HA 0.224 4.559 4.340 -0.009 0.000 0.278 138 L C 0.453 177.340 176.870 0.029 0.000 1.113 138 L CA 0.129 54.984 54.840 0.025 0.000 0.849 138 L CB 0.532 42.625 42.059 0.056 0.000 1.155 138 L HN -0.009 nan 8.230 nan 0.000 0.452 139 K N 2.881 123.292 120.400 0.018 0.000 2.258 139 K HA 0.008 4.323 4.320 -0.009 0.000 0.264 139 K C 0.702 177.336 176.600 0.057 0.000 1.007 139 K CA -0.187 56.113 56.287 0.022 0.000 0.941 139 K CB 0.877 33.385 32.500 0.014 0.000 0.966 139 K HN 0.588 nan 8.250 nan 0.000 0.480 140 Q N 2.081 121.903 119.800 0.038 0.000 2.096 140 Q HA -0.225 4.109 4.340 -0.009 0.000 0.204 140 Q C 1.204 177.288 176.000 0.140 0.000 0.982 140 Q CA 2.448 58.296 55.803 0.075 0.000 0.850 140 Q CB -0.160 28.593 28.738 0.026 0.000 0.901 140 Q HN 0.729 nan 8.270 nan 0.000 0.422 141 D N -0.627 119.821 120.400 0.080 0.000 2.144 141 D HA -0.144 4.490 4.640 -0.009 0.000 0.199 141 D C 1.626 177.961 176.300 0.060 0.000 0.984 141 D CA 1.565 55.604 54.000 0.064 0.000 0.834 141 D CB -0.848 39.972 40.800 0.033 0.000 0.955 141 D HN 0.308 nan 8.370 nan 0.000 0.465 142 A N 0.092 122.945 122.820 0.054 0.000 1.898 142 A HA -0.039 4.276 4.320 -0.009 0.000 0.216 142 A C 2.138 179.748 177.584 0.042 0.000 1.181 142 A CA 1.244 53.294 52.037 0.021 0.000 0.620 142 A CB -1.268 17.726 19.000 -0.009 0.000 0.819 142 A HN 0.260 nan 8.150 nan 0.000 0.442 143 F N 1.682 121.608 119.950 -0.040 0.000 2.065 143 F HA -0.274 4.246 4.527 -0.011 0.000 0.298 143 F C 2.069 177.862 175.800 -0.010 0.000 1.112 143 F CA 2.329 60.317 58.000 -0.020 0.000 1.212 143 F CB -0.288 38.717 39.000 0.008 0.000 0.975 143 F HN 0.216 nan 8.300 nan 0.000 0.476 144 N N 0.381 119.149 118.700 0.113 0.000 2.120 144 N HA -0.231 4.504 4.740 -0.009 0.000 0.188 144 N C 1.879 177.334 175.510 -0.091 0.000 1.024 144 N CA 1.533 54.583 53.050 0.001 0.000 0.852 144 N CB -0.725 37.824 38.487 0.103 0.000 1.003 144 N HN 0.541 nan 8.380 nan 0.000 0.424 145 Q N 0.167 119.933 119.800 -0.058 0.000 2.084 145 Q HA -0.065 4.270 4.340 -0.009 0.000 0.202 145 Q C 2.048 177.980 176.000 -0.115 0.000 0.978 145 Q CA 1.490 57.251 55.803 -0.069 0.000 0.844 145 Q CB -0.103 28.609 28.738 -0.043 0.000 0.898 145 Q HN 0.339 nan 8.270 nan 0.000 0.426 146 c N 0.349 118.858 118.600 -0.151 0.000 2.446 146 c HA -0.107 4.457 4.570 -0.009 0.000 0.277 146 c C 2.425 176.378 174.090 -0.227 0.000 1.275 146 c CA 0.801 57.027 56.329 -0.172 0.000 1.727 146 c CB -1.046 41.361 42.510 -0.172 0.000 2.010 146 c HN 0.763 nan 8.230 nan 0.000 0.486 147 I N -0.774 119.593 120.570 -0.340 0.000 3.291 147 I HA 0.059 4.224 4.170 -0.009 0.000 0.279 147 I C 1.166 177.152 176.117 -0.219 0.000 1.294 147 I CA 1.486 62.584 61.300 -0.336 0.000 1.428 147 I CB -0.541 37.157 38.000 -0.504 0.000 1.070 147 I HN 0.271 nan 8.210 nan 0.000 0.478 148 N N 0.827 119.426 118.700 -0.169 0.000 2.187 148 N HA 0.049 4.784 4.740 -0.009 0.000 0.212 148 N C -0.220 175.230 175.510 -0.101 0.000 1.152 148 N CA 0.079 53.062 53.050 -0.111 0.000 0.872 148 N CB 0.255 38.698 38.487 -0.074 0.000 1.025 148 N HN 0.326 nan 8.380 nan 0.000 0.514 149 D N 1.697 122.024 120.400 -0.121 0.000 2.359 149 D HA 0.072 4.707 4.640 -0.009 0.000 0.250 149 D C 0.925 177.158 176.300 -0.112 0.000 1.264 149 D CA 0.102 54.038 54.000 -0.108 0.000 0.911 149 D CB 0.784 41.513 40.800 -0.118 0.000 1.056 149 D HN 0.056 nan 8.370 nan 0.000 0.499 150 K N 2.467 122.815 120.400 -0.086 0.000 2.097 150 K HA -0.146 4.169 4.320 -0.009 0.000 0.206 150 K C 1.764 178.312 176.600 -0.087 0.000 1.049 150 K CA 0.979 57.217 56.287 -0.080 0.000 0.933 150 K CB 0.342 32.807 32.500 -0.058 0.000 0.717 150 K HN 0.325 nan 8.250 nan 0.000 0.442 151 K N 0.463 120.812 120.400 -0.084 0.000 2.057 151 K HA -0.078 4.236 4.320 -0.009 0.000 0.207 151 K C 2.020 178.550 176.600 -0.117 0.000 1.049 151 K CA 0.959 57.196 56.287 -0.082 0.000 0.931 151 K CB -0.028 32.433 32.500 -0.065 0.000 0.714 151 K HN 0.056 nan 8.250 nan 0.000 0.440 152 I N 1.328 121.799 120.570 -0.166 0.000 2.286 152 I HA -0.221 3.943 4.170 -0.009 0.000 0.245 152 I C 2.420 178.392 176.117 -0.242 0.000 1.104 152 I CA 1.228 62.359 61.300 -0.281 0.000 1.397 152 I CB -0.824 36.932 38.000 -0.407 0.000 1.072 152 I HN 0.296 nan 8.210 nan 0.000 0.417 153 M N 0.797 120.286 119.600 -0.185 0.000 2.080 153 M HA -0.279 4.196 4.480 -0.009 0.000 0.260 153 M C 1.768 177.997 176.300 -0.118 0.000 1.068 153 M CA 2.069 57.278 55.300 -0.153 0.000 1.109 153 M CB -0.246 32.275 32.600 -0.131 0.000 1.342 153 M HN 0.105 nan 8.290 nan 0.000 0.405 154 D N 0.395 120.735 120.400 -0.099 0.000 2.123 154 D HA -0.207 4.428 4.640 -0.009 0.000 0.196 154 D C 1.853 178.113 176.300 -0.066 0.000 0.992 154 D CA 1.580 55.535 54.000 -0.075 0.000 0.833 154 D CB -0.385 40.378 40.800 -0.062 0.000 0.954 154 D HN 0.473 nan 8.370 nan 0.000 0.455 155 K N 0.460 120.816 120.400 -0.073 0.000 2.057 155 K HA -0.102 4.213 4.320 -0.009 0.000 0.207 155 K C 2.240 178.826 176.600 -0.024 0.000 1.049 155 K CA 0.845 57.106 56.287 -0.044 0.000 0.931 155 K CB -0.174 32.299 32.500 -0.045 0.000 0.714 155 K HN 0.069 nan 8.250 nan 0.000 0.440 156 I N 1.200 121.742 120.570 -0.047 0.000 2.179 156 I HA -0.270 3.894 4.170 -0.009 0.000 0.242 156 I C 2.303 178.396 176.117 -0.039 0.000 1.088 156 I CA 1.374 62.669 61.300 -0.009 0.000 1.357 156 I CB -0.311 37.660 38.000 -0.050 0.000 1.051 156 I HN 0.147 nan 8.210 nan 0.000 0.409 157 V N -1.476 118.392 119.914 -0.076 0.000 2.515 157 V HA -0.167 3.948 4.120 -0.009 0.000 0.250 157 V C 1.770 177.815 176.094 -0.082 0.000 1.058 157 V CA 2.049 64.289 62.300 -0.099 0.000 1.064 157 V CB -1.155 30.609 31.823 -0.100 0.000 0.675 157 V HN 0.372 nan 8.190 nan 0.000 0.461 158 N N 0.833 119.501 118.700 -0.053 0.000 2.216 158 N HA -0.098 4.637 4.740 -0.009 0.000 0.183 158 N C 1.516 177.016 175.510 -0.018 0.000 1.017 158 N CA 1.406 54.434 53.050 -0.037 0.000 0.861 158 N CB -0.281 38.190 38.487 -0.028 0.000 0.986 158 N HN 0.489 nan 8.380 nan 0.000 0.428 159 D N 0.586 120.990 120.400 0.007 0.000 2.144 159 D HA -0.175 4.460 4.640 -0.009 0.000 0.199 159 D C 1.717 178.055 176.300 0.063 0.000 0.984 159 D CA 0.967 55.000 54.000 0.055 0.000 0.834 159 D CB -0.104 40.753 40.800 0.094 0.000 0.955 159 D HN 0.304 nan 8.370 nan 0.000 0.465 160 K N 0.774 121.164 120.400 -0.016 0.000 2.026 160 K HA -0.138 4.177 4.320 -0.009 0.000 0.208 160 K C 2.123 178.638 176.600 -0.142 0.000 1.048 160 K CA 1.750 57.944 56.287 -0.155 0.000 0.929 160 K CB -0.019 32.232 32.500 -0.416 0.000 0.713 160 K HN 0.142 nan 8.250 nan 0.000 0.439 161 S N 0.967 116.599 115.700 -0.113 0.000 2.402 161 S HA -0.154 4.310 4.470 -0.009 0.000 0.229 161 S C 2.007 176.583 174.600 -0.039 0.000 1.021 161 S CA 0.932 59.086 58.200 -0.077 0.000 0.974 161 S CB -0.447 62.713 63.200 -0.067 0.000 0.800 161 S HN 0.333 nan 8.310 nan 0.000 0.484 162 L N 2.229 123.436 121.223 -0.027 0.000 2.046 162 L HA 0.140 4.475 4.340 -0.009 0.000 0.208 162 L C 2.706 179.553 176.870 -0.038 0.000 1.077 162 L CA 1.723 56.550 54.840 -0.020 0.000 0.747 162 L CB -1.327 40.732 42.059 -0.001 0.000 0.896 162 L HN 0.368 nan 8.230 nan 0.000 0.432 163 A N -0.497 122.301 122.820 -0.037 0.000 1.930 163 A HA -0.164 4.150 4.320 -0.009 0.000 0.217 163 A C 2.278 179.809 177.584 -0.088 0.000 1.175 163 A CA 1.950 53.904 52.037 -0.138 0.000 0.627 163 A CB -0.820 17.979 19.000 -0.335 0.000 0.815 163 A HN 0.498 nan 8.150 nan 0.000 0.443 164 I N 0.118 120.698 120.570 0.016 0.000 2.226 164 I HA -0.260 3.905 4.170 -0.009 0.000 0.245 164 I C 2.047 178.161 176.117 -0.005 0.000 1.100 164 I CA 1.237 62.565 61.300 0.046 0.000 1.374 164 I CB -0.350 37.690 38.000 0.066 0.000 1.057 164 I HN 0.317 nan 8.210 nan 0.000 0.413 165 N N 0.478 119.164 118.700 -0.023 0.000 2.250 165 N HA -0.082 4.653 4.740 -0.009 0.000 0.181 165 N C 1.672 177.155 175.510 -0.044 0.000 1.017 165 N CA 0.998 54.034 53.050 -0.024 0.000 0.866 165 N CB -0.028 38.447 38.487 -0.020 0.000 0.985 165 N HN 0.262 nan 8.380 nan 0.000 0.429 166 K N 0.295 120.645 120.400 -0.084 0.000 2.334 166 K HA 0.269 4.584 4.320 -0.009 0.000 0.195 166 K C 1.470 177.895 176.600 -0.292 0.000 1.045 166 K CA 0.222 56.430 56.287 -0.132 0.000 1.004 166 K CB 0.578 33.007 32.500 -0.118 0.000 0.837 166 K HN 0.185 nan 8.250 nan 0.000 0.510 167 L N -0.543 120.503 121.223 -0.296 0.000 2.858 167 L HA 0.254 4.588 4.340 -0.009 0.000 0.251 167 L C 0.686 177.467 176.870 -0.148 0.000 1.149 167 L CA 0.150 54.722 54.840 -0.446 0.000 0.955 167 L CB 0.424 42.281 42.059 -0.336 0.000 1.289 167 L HN 0.238 nan 8.230 nan 0.000 0.542 168 G N 1.773 110.536 108.800 -0.062 0.000 2.221 168 G HA2 -0.282 3.672 3.960 -0.009 0.000 0.265 168 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.265 168 G C 0.199 175.104 174.900 0.009 0.000 1.041 168 G CA -0.079 45.034 45.100 0.023 0.000 0.807 168 G HN 0.311 nan 8.290 nan 0.000 0.502 169 I N 1.224 121.770 120.570 -0.040 0.000 2.452 169 I HA 0.248 4.413 4.170 -0.009 0.000 0.287 169 I C 1.731 177.815 176.117 -0.055 0.000 1.079 169 I CA 0.649 61.873 61.300 -0.126 0.000 1.387 169 I CB 0.964 38.758 38.000 -0.345 0.000 1.404 169 I HN 0.366 nan 8.210 nan 0.000 0.522 170 T N 2.074 116.581 114.554 -0.078 0.000 3.138 170 T HA 0.344 4.689 4.350 -0.009 0.000 0.245 170 T C 0.628 175.301 174.700 -0.045 0.000 0.982 170 T CA 0.066 62.162 62.100 -0.006 0.000 1.134 170 T CB 0.247 69.122 68.868 0.012 0.000 1.032 170 T HN 0.537 nan 8.240 nan 0.000 0.442 171 A N 1.962 124.727 122.820 -0.091 0.000 2.294 171 A HA 0.828 5.143 4.320 -0.009 0.000 0.330 171 A C -0.112 177.366 177.584 -0.177 0.000 1.133 171 A CA -0.526 51.462 52.037 -0.081 0.000 0.836 171 A CB 1.390 20.376 19.000 -0.023 0.000 1.190 171 A HN 1.115 nan 8.150 nan 0.000 0.492 172 V N -1.221 118.623 119.914 -0.117 0.000 2.960 172 V HA 0.871 4.986 4.120 -0.009 0.000 0.315 172 V C -2.831 173.265 176.094 0.003 0.000 1.087 172 V CA -2.266 59.958 62.300 -0.127 0.000 0.982 172 V CB 1.716 33.481 31.823 -0.098 0.000 1.039 172 V HN 0.794 nan 8.190 nan 0.000 0.437 173 P HA 0.543 nan 4.420 nan 0.000 0.278 173 P C -1.219 175.901 177.300 -0.300 0.000 1.258 173 P CA -0.396 62.593 63.100 -0.184 0.000 0.811 173 P CB 1.365 32.916 31.700 -0.249 0.000 1.063 174 I N 0.970 121.261 120.570 -0.466 0.000 2.582 174 I HA 0.397 4.562 4.170 -0.009 0.000 0.292 174 I C -0.469 175.293 176.117 -0.592 0.000 1.066 174 I CA -0.600 60.455 61.300 -0.409 0.000 1.053 174 I CB 1.439 39.245 38.000 -0.324 0.000 1.241 174 I HN 0.268 nan 8.210 nan 0.000 0.421 175 F N 5.019 124.886 119.950 -0.137 0.000 2.540 175 F HA 0.542 5.061 4.527 -0.013 0.000 0.317 175 F C -0.497 175.214 175.800 -0.149 0.000 1.104 175 F CA -0.641 57.371 58.000 0.020 0.000 0.913 175 F CB 1.747 40.886 39.000 0.232 0.000 1.170 175 F HN 0.105 nan 8.300 nan 0.000 0.450 176 F N 3.843 124.050 119.950 0.429 0.000 2.449 176 F HA 0.626 5.150 4.527 -0.006 0.000 0.342 176 F C -0.297 175.700 175.800 0.328 0.000 1.127 176 F CA -0.820 57.386 58.000 0.343 0.000 0.975 176 F CB 1.347 40.486 39.000 0.233 0.000 1.146 176 F HN 0.170 nan 8.300 nan 0.000 0.444 177 I N 5.024 125.881 120.570 0.478 0.000 2.418 177 I HA 0.480 4.645 4.170 -0.009 0.000 0.287 177 I C -0.713 175.554 176.117 0.250 0.000 1.008 177 I CA -0.650 60.843 61.300 0.323 0.000 1.104 177 I CB 1.743 39.888 38.000 0.241 0.000 1.264 177 I HN 0.635 nan 8.210 nan 0.000 0.438 178 K N 5.540 126.050 120.400 0.183 0.000 2.571 178 K HA 0.582 4.897 4.320 -0.009 0.000 0.289 178 K C -1.415 175.242 176.600 0.095 0.000 1.028 178 K CA -1.070 55.295 56.287 0.130 0.000 0.895 178 K CB 1.587 34.162 32.500 0.125 0.000 1.534 178 K HN 0.355 nan 8.250 nan 0.000 0.421 179 L N 1.709 122.973 121.223 0.068 0.000 2.490 179 L HA 0.065 4.400 4.340 -0.009 0.000 0.274 179 L C 0.417 177.321 176.870 0.056 0.000 1.201 179 L CA -0.407 54.465 54.840 0.053 0.000 0.869 179 L CB -0.034 42.045 42.059 0.034 0.000 1.123 179 L HN 0.665 nan 8.230 nan 0.000 0.484 180 N N 3.105 121.839 118.700 0.057 0.000 3.178 180 N HA 0.005 4.739 4.740 -0.009 0.000 0.300 180 N C -1.181 174.353 175.510 0.041 0.000 1.242 180 N CA -0.339 52.744 53.050 0.055 0.000 1.192 180 N CB -0.339 38.185 38.487 0.062 0.000 1.463 180 N HN 0.463 nan 8.380 nan 0.000 0.539 181 D N -0.563 119.859 120.400 0.037 0.000 2.505 181 D HA 0.192 4.827 4.640 -0.009 0.000 0.250 181 D C -0.114 176.206 176.300 0.033 0.000 1.164 181 D CA -0.592 53.426 54.000 0.031 0.000 0.870 181 D CB 1.058 41.875 40.800 0.028 0.000 1.160 181 D HN -0.094 nan 8.370 nan 0.000 0.549 182 D N 1.366 121.784 120.400 0.030 0.000 2.351 182 D HA -0.095 4.540 4.640 -0.009 0.000 0.216 182 D C 1.095 177.416 176.300 0.035 0.000 0.968 182 D CA 0.879 54.897 54.000 0.030 0.000 0.899 182 D CB 0.289 41.104 40.800 0.025 0.000 0.907 182 D HN 0.497 nan 8.370 nan 0.000 0.514 183 K N -0.323 120.099 120.400 0.037 0.000 2.379 183 K HA 0.112 4.427 4.320 -0.009 0.000 0.194 183 K C 0.827 177.463 176.600 0.059 0.000 1.031 183 K CA -0.067 56.245 56.287 0.041 0.000 1.037 183 K CB 0.613 33.132 32.500 0.032 0.000 0.824 183 K HN -0.113 nan 8.250 nan 0.000 0.516 184 S N 0.393 116.130 115.700 0.062 0.000 2.610 184 S HA 0.166 4.631 4.470 -0.009 0.000 0.273 184 S C -1.168 173.506 174.600 0.124 0.000 1.274 184 S CA -0.708 57.540 58.200 0.080 0.000 1.023 184 S CB 0.420 63.651 63.200 0.051 0.000 0.962 184 S HN 0.214 nan 8.310 nan 0.000 0.523 185 Y N 4.513 124.825 120.300 0.020 0.000 2.352 185 Y HA 0.755 5.300 4.550 -0.008 0.000 0.339 185 Y C -0.705 175.211 175.900 0.027 0.000 0.992 185 Y CA -0.902 57.211 58.100 0.022 0.000 1.100 185 Y CB 0.808 39.278 38.460 0.017 0.000 1.192 185 Y HN 0.681 nan 8.280 nan 0.000 0.458 186 I N 5.040 125.163 120.570 -0.745 0.000 2.775 186 I HA 0.258 4.423 4.170 -0.009 0.000 0.295 186 I C -1.276 174.435 176.117 -0.676 0.000 1.287 186 I CA -0.709 60.199 61.300 -0.652 0.000 1.029 186 I CB 2.003 39.868 38.000 -0.224 0.000 1.282 186 I HN 0.700 nan 8.210 nan 0.000 0.426 187 E N 5.977 125.872 120.200 -0.509 0.000 2.366 187 E HA 0.024 4.369 4.350 -0.009 0.000 0.266 187 E C 0.655 177.147 176.600 -0.179 0.000 1.015 187 E CA -0.047 56.179 56.400 -0.290 0.000 0.906 187 E CB 0.441 30.031 29.700 -0.183 0.000 0.979 187 E HN 0.591 nan 8.360 nan 0.000 0.443 188 H N 3.673 122.707 119.070 -0.061 0.000 2.422 188 H HA -0.126 4.424 4.556 -0.010 0.000 0.298 188 H C 0.757 176.184 175.328 0.165 0.000 1.098 188 H CA 1.081 57.150 56.048 0.034 0.000 1.315 188 H CB 0.173 29.920 29.762 -0.024 0.000 1.382 188 H HN 0.380 nan 8.280 nan 0.000 0.523 189 N N 1.350 119.868 118.700 -0.304 0.000 2.381 189 N HA -0.070 4.665 4.740 -0.009 0.000 0.182 189 N C 1.636 177.101 175.510 -0.074 0.000 1.025 189 N CA 0.692 53.666 53.050 -0.127 0.000 0.888 189 N CB -0.105 38.252 38.487 -0.218 0.000 0.965 189 N HN 0.526 nan 8.380 nan 0.000 0.438 190 K N 0.349 120.704 120.400 -0.075 0.000 2.365 190 K HA 0.010 4.325 4.320 -0.009 0.000 0.199 190 K C 1.187 177.765 176.600 -0.037 0.000 1.045 190 K CA 0.666 56.918 56.287 -0.059 0.000 0.962 190 K CB 0.352 32.818 32.500 -0.057 0.000 0.759 190 K HN 0.135 nan 8.250 nan 0.000 0.469 191 V N -1.578 118.357 119.914 0.035 0.000 3.176 191 V HA 0.245 4.360 4.120 -0.009 0.000 0.332 191 V C -0.025 176.113 176.094 0.073 0.000 1.414 191 V CA -0.679 61.684 62.300 0.104 0.000 1.133 191 V CB -0.352 31.597 31.823 0.210 0.000 1.088 191 V HN -0.005 nan 8.190 nan 0.000 0.473 192 K N 1.355 121.669 120.400 -0.144 0.000 2.130 192 K HA 0.492 4.807 4.320 -0.009 0.000 0.268 192 K C -1.053 175.209 176.600 -0.563 0.000 0.983 192 K CA -0.539 55.566 56.287 -0.302 0.000 0.893 192 K CB 0.755 33.164 32.500 -0.152 0.000 1.066 192 K HN 0.607 nan 8.250 nan 0.000 0.450 193 H N 1.636 120.670 119.070 -0.059 0.000 2.782 193 H HA 0.325 4.874 4.556 -0.011 0.000 0.347 193 H C -0.526 174.833 175.328 0.051 0.000 1.038 193 H CA -0.949 55.126 56.048 0.045 0.000 1.255 193 H CB 2.097 31.950 29.762 0.151 0.000 1.623 193 H HN 0.852 nan 8.280 nan 0.000 0.525 194 G N 0.659 109.501 108.800 0.070 0.000 2.482 194 G HA2 0.556 4.511 3.960 -0.009 0.000 0.317 194 G HA3 0.556 4.511 3.960 -0.009 0.000 0.317 194 G C 0.156 175.075 174.900 0.032 0.000 1.241 194 G CA -0.172 44.948 45.100 0.033 0.000 0.967 194 G HN 0.875 nan 8.290 nan 0.000 0.482 195 G N -0.192 108.652 108.800 0.073 0.000 2.725 195 G HA2 -0.026 3.929 3.960 -0.009 0.000 0.220 195 G HA3 -0.026 3.929 3.960 -0.009 0.000 0.220 195 G C -0.340 174.623 174.900 0.106 0.000 1.357 195 G CA -0.225 44.935 45.100 0.099 0.000 0.866 195 G HN 1.458 nan 8.290 nan 0.000 0.548 196 Y N 1.940 122.231 120.300 -0.016 0.000 2.496 196 Y HA 0.527 5.072 4.550 -0.009 0.000 0.334 196 Y C 0.519 176.346 175.900 -0.121 0.000 1.080 196 Y CA 0.228 58.306 58.100 -0.037 0.000 1.355 196 Y CB 0.540 38.940 38.460 -0.100 0.000 1.193 196 Y HN 0.394 nan 8.280 nan 0.000 0.523 197 K N 6.293 126.451 120.400 -0.404 0.000 2.324 197 K HA 0.181 4.496 4.320 -0.009 0.000 0.253 197 K C -0.622 175.850 176.600 -0.214 0.000 0.932 197 K CA -0.835 55.207 56.287 -0.409 0.000 0.799 197 K CB 1.818 33.768 32.500 -0.916 0.000 1.154 197 K HN 0.856 nan 8.250 nan 0.000 0.425 198 E N 1.558 121.734 120.200 -0.040 0.000 2.392 198 E HA 0.018 4.363 4.350 -0.009 0.000 0.256 198 E C 0.879 177.561 176.600 0.138 0.000 1.145 198 E CA -0.633 55.814 56.400 0.078 0.000 0.929 198 E CB 0.576 30.345 29.700 0.115 0.000 0.998 198 E HN 0.308 nan 8.360 nan 0.000 0.442 199 L N 1.770 123.061 121.223 0.114 0.000 2.013 199 L HA -0.230 4.105 4.340 -0.009 0.000 0.212 199 L C 2.400 179.352 176.870 0.137 0.000 1.073 199 L CA 2.246 57.161 54.840 0.125 0.000 0.753 199 L CB -0.694 41.384 42.059 0.031 0.000 0.890 199 L HN 0.816 nan 8.230 nan 0.000 0.432 200 K N -1.986 118.467 120.400 0.088 0.000 2.147 200 K HA -0.273 4.041 4.320 -0.009 0.000 0.205 200 K C 2.248 178.871 176.600 0.038 0.000 1.049 200 K CA 1.712 58.033 56.287 0.057 0.000 0.936 200 K CB -0.429 32.094 32.500 0.039 0.000 0.722 200 K HN 0.488 nan 8.250 nan 0.000 0.446 201 Y N 0.185 120.427 120.300 -0.096 0.000 2.145 201 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 201 Y C 1.635 177.358 175.900 -0.296 0.000 1.145 201 Y CA 1.904 59.867 58.100 -0.229 0.000 1.148 201 Y CB -0.283 37.956 38.460 -0.368 0.000 0.981 201 Y HN -0.008 nan 8.280 nan 0.000 0.507 202 F N 0.221 120.177 119.950 0.010 0.000 2.186 202 F HA -0.171 4.348 4.527 -0.014 0.000 0.299 202 F C 2.777 178.463 175.800 -0.189 0.000 1.090 202 F CA 1.852 59.762 58.000 -0.150 0.000 1.307 202 F CB -1.227 37.711 39.000 -0.103 0.000 1.019 202 F HN 0.188 nan 8.300 nan 0.000 0.489 203 T N -2.165 112.454 114.554 0.109 0.000 2.788 203 T HA -0.183 4.162 4.350 -0.009 0.000 0.268 203 T C 1.909 176.608 174.700 -0.002 0.000 1.044 203 T CA 1.507 63.679 62.100 0.120 0.000 1.139 203 T CB -0.542 68.413 68.868 0.146 0.000 0.867 203 T HN 0.098 nan 8.240 nan 0.000 0.454 204 N N 1.230 119.881 118.700 -0.082 0.000 2.084 204 N HA -0.033 4.701 4.740 -0.009 0.000 0.190 204 N C 2.032 177.442 175.510 -0.166 0.000 1.030 204 N CA 1.213 54.189 53.050 -0.123 0.000 0.849 204 N CB -0.838 37.548 38.487 -0.169 0.000 1.012 204 N HN 0.309 nan 8.380 nan 0.000 0.423 205 V N 1.583 121.327 119.914 -0.284 0.000 2.295 205 V HA -0.178 3.937 4.120 -0.009 0.000 0.246 205 V C 2.253 178.252 176.094 -0.159 0.000 1.049 205 V CA 1.312 63.455 62.300 -0.261 0.000 1.024 205 V CB -0.361 31.203 31.823 -0.431 0.000 0.648 205 V HN 0.230 nan 8.190 nan 0.000 0.447 206 I N -0.202 120.246 120.570 -0.203 0.000 2.286 206 I HA -0.180 3.985 4.170 -0.009 0.000 0.245 206 I C 2.269 178.308 176.117 -0.129 0.000 1.104 206 I CA 1.367 62.505 61.300 -0.270 0.000 1.397 206 I CB -0.492 37.075 38.000 -0.721 0.000 1.072 206 I HN 0.291 nan 8.210 nan 0.000 0.417 207 D N 1.058 121.425 120.400 -0.056 0.000 2.104 207 D HA -0.233 4.402 4.640 -0.009 0.000 0.194 207 D C 2.078 178.436 176.300 0.096 0.000 0.994 207 D CA 1.295 55.341 54.000 0.076 0.000 0.830 207 D CB -0.219 40.627 40.800 0.076 0.000 0.959 207 D HN 0.238 nan 8.370 nan 0.000 0.452 208 K N -0.022 120.395 120.400 0.028 0.000 2.057 208 K HA -0.140 4.174 4.320 -0.009 0.000 0.207 208 K C 2.061 178.683 176.600 0.036 0.000 1.049 208 K CA 0.658 56.959 56.287 0.023 0.000 0.931 208 K CB -0.156 32.336 32.500 -0.013 0.000 0.714 208 K HN -0.007 nan 8.250 nan 0.000 0.440 209 L N 0.549 121.792 121.223 0.033 0.000 2.056 209 L HA -0.139 4.196 4.340 -0.009 0.000 0.207 209 L C 2.170 179.081 176.870 0.067 0.000 1.078 209 L CA 1.557 56.422 54.840 0.040 0.000 0.749 209 L CB -0.768 41.312 42.059 0.035 0.000 0.901 209 L HN 0.258 nan 8.230 nan 0.000 0.433 210 Y N -0.148 120.141 120.300 -0.019 0.000 2.181 210 Y HA -0.160 4.385 4.550 -0.009 0.000 0.288 210 Y C 2.253 178.160 175.900 0.012 0.000 1.146 210 Y CA 1.817 59.919 58.100 0.003 0.000 1.164 210 Y CB -0.725 37.749 38.460 0.023 0.000 0.982 210 Y HN 0.175 nan 8.280 nan 0.000 0.515 211 G N 0.254 109.092 108.800 0.064 0.000 2.446 211 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.217 211 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.217 211 G C 1.668 176.517 174.900 -0.085 0.000 1.168 211 G CA 1.144 46.230 45.100 -0.023 0.000 0.771 211 G HN 0.407 nan 8.290 nan 0.000 0.551 212 K N 0.628 121.001 120.400 -0.046 0.000 2.097 212 K HA 0.063 4.378 4.320 -0.009 0.000 0.206 212 K C 2.948 179.502 176.600 -0.076 0.000 1.049 212 K CA 0.899 57.159 56.287 -0.045 0.000 0.933 212 K CB -0.214 32.276 32.500 -0.017 0.000 0.717 212 K HN 0.279 nan 8.250 nan 0.000 0.442 213 A N 1.772 124.527 122.820 -0.110 0.000 1.858 213 A HA -0.175 4.140 4.320 -0.009 0.000 0.216 213 A C 2.064 179.541 177.584 -0.179 0.000 1.190 213 A CA 1.365 53.324 52.037 -0.129 0.000 0.617 213 A CB -0.478 18.442 19.000 -0.132 0.000 0.827 213 A HN 0.092 nan 8.150 nan 0.000 0.443 214 I N 0.042 120.425 120.570 -0.311 0.000 2.286 214 I HA -0.173 3.992 4.170 -0.009 0.000 0.248 214 I C 2.535 178.568 176.117 -0.141 0.000 1.115 214 I CA 1.045 62.182 61.300 -0.272 0.000 1.392 214 I CB -1.441 36.331 38.000 -0.381 0.000 1.065 214 I HN 0.126 nan 8.210 nan 0.000 0.418 215 V N 1.073 120.918 119.914 -0.114 0.000 2.295 215 V HA -0.298 3.817 4.120 -0.009 0.000 0.246 215 V C 2.638 178.702 176.094 -0.050 0.000 1.049 215 V CA 2.074 64.335 62.300 -0.065 0.000 1.024 215 V CB -0.728 31.067 31.823 -0.048 0.000 0.648 215 V HN 0.416 nan 8.190 nan 0.000 0.447 216 K N -0.086 120.283 120.400 -0.051 0.000 2.097 216 K HA -0.087 4.228 4.320 -0.009 0.000 0.205 216 K C 1.844 178.424 176.600 -0.033 0.000 1.050 216 K CA 1.323 57.590 56.287 -0.034 0.000 0.938 216 K CB -0.167 32.316 32.500 -0.028 0.000 0.718 216 K HN 0.412 nan 8.250 nan 0.000 0.442 217 L N 1.597 122.792 121.223 -0.048 0.000 2.650 217 L HA -0.014 4.321 4.340 -0.009 0.000 0.235 217 L C -0.297 176.554 176.870 -0.033 0.000 1.149 217 L CA 0.037 54.853 54.840 -0.038 0.000 0.887 217 L CB -0.498 41.531 42.059 -0.050 0.000 1.021 217 L HN 0.282 nan 8.230 nan 0.000 0.441 218 E N 0.000 120.180 120.200 -0.034 0.000 2.725 218 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 218 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 218 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440