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 1ph6_1_B DATA FIRST_RESID 8 DATA SEQUENCE PQQQSAFKQL YTELFNNEGD FSKVSSNLKK PLKCYVKESY PHFLVTDGYF DATA SEQUENCE FVAPYFTKEA VNEFHAKFPN VNIVDLTDKV IVINNWSLEL RRVNSAEVFT DATA SEQUENCE SYANLEARLI VHSFKPNLQE RLNPTRYPVN LFRDDEFKTT IQHFRHTALQ DATA SEQUENCE AAINKTVKGD NLVDISKVAD AAGKKGKVDA GIVKASASKG DEFSDFSFKE DATA SEQUENCE GNTATLKIAD IFVQEKG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.292 177.300 -0.013 0.000 1.155 8 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 8 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 9 Q N 0.653 120.443 119.800 -0.017 0.000 2.313 9 Q HA 0.415 4.754 4.340 -0.001 0.000 0.266 9 Q C -0.266 175.706 176.000 -0.046 0.000 0.989 9 Q CA -0.089 55.700 55.803 -0.023 0.000 0.890 9 Q CB 0.647 29.373 28.738 -0.020 0.000 1.200 9 Q HN 0.120 nan 8.270 nan 0.000 0.396 10 Q N 2.218 121.988 119.800 -0.050 0.000 2.322 10 Q HA 0.004 4.344 4.340 -0.001 0.000 0.256 10 Q C 0.348 176.265 176.000 -0.139 0.000 0.960 10 Q CA 0.195 55.947 55.803 -0.086 0.000 0.934 10 Q CB 0.862 29.566 28.738 -0.055 0.000 1.200 10 Q HN 0.536 nan 8.270 nan 0.000 0.435 11 Q N 1.824 121.470 119.800 -0.257 0.000 2.083 11 Q HA -0.017 4.322 4.340 -0.001 0.000 0.198 11 Q C 0.120 175.831 176.000 -0.482 0.000 0.969 11 Q CA 0.827 56.392 55.803 -0.396 0.000 0.838 11 Q CB -0.137 28.192 28.738 -0.683 0.000 0.900 11 Q HN 0.603 nan 8.270 nan 0.000 0.436 12 S N 0.306 115.691 115.700 -0.525 0.000 2.455 12 S HA 0.345 4.815 4.470 -0.001 0.000 0.278 12 S C 0.974 175.508 174.600 -0.111 0.000 1.216 12 S CA 0.113 58.161 58.200 -0.253 0.000 1.055 12 S CB 0.983 64.192 63.200 0.016 0.000 0.939 12 S HN 0.294 nan 8.310 nan 0.000 0.494 13 A N 5.931 128.678 122.820 -0.122 0.000 1.898 13 A HA 0.066 4.385 4.320 -0.001 0.000 0.216 13 A C 1.717 179.332 177.584 0.053 0.000 1.181 13 A CA 1.126 53.123 52.037 -0.066 0.000 0.620 13 A CB -0.822 18.099 19.000 -0.131 0.000 0.819 13 A HN 0.916 nan 8.150 nan 0.000 0.442 14 F N -0.178 119.709 119.950 -0.105 0.000 2.146 14 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 14 F C 2.462 178.008 175.800 -0.424 0.000 1.096 14 F CA 1.400 59.227 58.000 -0.287 0.000 1.275 14 F CB -0.074 38.670 39.000 -0.427 0.000 1.008 14 F HN 0.202 nan 8.300 nan 0.000 0.480 15 K N 0.823 121.090 120.400 -0.222 0.000 2.057 15 K HA -0.269 4.050 4.320 -0.001 0.000 0.207 15 K C 2.142 178.635 176.600 -0.177 0.000 1.049 15 K CA 1.627 57.649 56.287 -0.443 0.000 0.931 15 K CB -0.247 32.026 32.500 -0.378 0.000 0.714 15 K HN 0.247 nan 8.250 nan 0.000 0.440 16 Q N 0.121 119.896 119.800 -0.043 0.000 2.079 16 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 16 Q C 2.024 178.099 176.000 0.125 0.000 0.974 16 Q CA 1.167 56.993 55.803 0.039 0.000 0.840 16 Q CB 0.017 28.779 28.738 0.040 0.000 0.898 16 Q HN 0.225 nan 8.270 nan 0.000 0.430 17 L N -0.196 121.141 121.223 0.189 0.000 1.976 17 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 17 L C 2.185 179.250 176.870 0.326 0.000 1.071 17 L CA 1.793 56.814 54.840 0.303 0.000 0.746 17 L CB -1.076 41.222 42.059 0.398 0.000 0.890 17 L HN 0.320 nan 8.230 nan 0.000 0.432 18 Y N -0.548 119.756 120.300 0.007 0.000 2.224 18 Y HA -0.188 4.361 4.550 -0.001 0.000 0.289 18 Y C 2.677 178.769 175.900 0.319 0.000 1.146 18 Y CA 1.431 59.571 58.100 0.066 0.000 1.182 18 Y CB -1.412 36.907 38.460 -0.234 0.000 0.983 18 Y HN 0.176 nan 8.280 nan 0.000 0.524 19 T N -0.498 114.285 114.554 0.383 0.000 2.821 19 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 19 T C 1.725 176.597 174.700 0.287 0.000 1.046 19 T CA 1.431 63.766 62.100 0.391 0.000 1.139 19 T CB -0.129 68.873 68.868 0.223 0.000 0.871 19 T HN 0.402 nan 8.240 nan 0.000 0.454 20 E N 0.266 120.595 120.200 0.216 0.000 2.152 20 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 20 E C 2.069 178.755 176.600 0.142 0.000 0.983 20 E CA 0.457 56.956 56.400 0.165 0.000 0.818 20 E CB -0.121 29.662 29.700 0.138 0.000 0.758 20 E HN 0.238 nan 8.360 nan 0.000 0.467 21 L N -0.062 121.237 121.223 0.127 0.000 2.056 21 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 21 L C 1.852 178.641 176.870 -0.134 0.000 1.078 21 L CA 1.632 56.464 54.840 -0.014 0.000 0.749 21 L CB -0.366 41.607 42.059 -0.143 0.000 0.901 21 L HN 0.029 nan 8.230 nan 0.000 0.433 22 F N -0.202 119.692 119.950 -0.094 0.000 2.259 22 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 22 F C 1.978 177.788 175.800 0.016 0.000 1.088 22 F CA 0.964 58.806 58.000 -0.262 0.000 1.358 22 F CB -0.343 38.467 39.000 -0.316 0.000 1.040 22 F HN 0.204 nan 8.300 nan 0.000 0.505 23 N N -0.171 118.690 118.700 0.269 0.000 2.521 23 N HA -0.052 4.687 4.740 -0.001 0.000 0.188 23 N C 0.027 175.658 175.510 0.202 0.000 1.146 23 N CA 0.543 53.748 53.050 0.258 0.000 0.893 23 N CB -0.283 38.336 38.487 0.219 0.000 0.975 23 N HN 0.271 nan 8.380 nan 0.000 0.451 24 N N 0.781 119.581 118.700 0.167 0.000 2.517 24 N HA 0.042 4.781 4.740 -0.001 0.000 0.285 24 N C -0.888 174.710 175.510 0.147 0.000 1.528 24 N CA -0.031 53.099 53.050 0.133 0.000 0.892 24 N CB 0.627 39.167 38.487 0.087 0.000 1.356 24 N HN 0.133 nan 8.380 nan 0.000 0.495 25 E N 0.397 120.753 120.200 0.261 0.000 2.165 25 E HA -0.253 4.097 4.350 -0.001 0.000 0.203 25 E C 0.730 177.436 176.600 0.177 0.000 1.335 25 E CA 0.537 57.160 56.400 0.372 0.000 0.708 25 E CB -1.340 28.555 29.700 0.325 0.000 1.105 25 E HN 0.652 nan 8.360 nan 0.000 0.346 26 G N 1.193 109.924 108.800 -0.115 0.000 2.200 26 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.267 26 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.267 26 G C -0.038 174.848 174.900 -0.023 0.000 0.993 26 G CA 0.536 45.495 45.100 -0.235 0.000 0.701 26 G HN 0.506 nan 8.290 nan 0.000 0.524 27 D N -0.567 119.863 120.400 0.049 0.000 2.411 27 D HA 0.347 4.987 4.640 -0.001 0.000 0.225 27 D C 1.013 177.378 176.300 0.109 0.000 1.156 27 D CA -0.881 53.170 54.000 0.085 0.000 0.874 27 D CB 0.029 40.876 40.800 0.078 0.000 1.034 27 D HN 0.001 nan 8.370 nan 0.000 0.502 28 F N 3.059 122.987 119.950 -0.038 0.000 2.451 28 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 28 F C 2.214 178.001 175.800 -0.022 0.000 1.101 28 F CA 1.109 59.089 58.000 -0.034 0.000 1.436 28 F CB 0.003 38.979 39.000 -0.041 0.000 1.074 28 F HN 0.354 nan 8.300 nan 0.000 0.553 29 S N -1.095 114.557 115.700 -0.080 0.000 2.496 29 S HA -0.042 4.427 4.470 -0.001 0.000 0.224 29 S C 1.712 176.226 174.600 -0.142 0.000 0.996 29 S CA 0.326 58.429 58.200 -0.163 0.000 0.927 29 S CB -0.421 62.745 63.200 -0.057 0.000 0.774 29 S HN 0.450 nan 8.310 nan 0.000 0.524 30 K N 0.733 121.083 120.400 -0.083 0.000 2.393 30 K HA 0.299 4.619 4.320 -0.001 0.000 0.193 30 K C 0.364 176.931 176.600 -0.056 0.000 1.026 30 K CA -0.011 56.248 56.287 -0.046 0.000 1.064 30 K CB 0.391 32.895 32.500 0.007 0.000 0.833 30 K HN 0.305 nan 8.250 nan 0.000 0.521 31 V N 1.918 121.766 119.914 -0.110 0.000 2.686 31 V HA 0.029 4.148 4.120 -0.001 0.000 0.295 31 V C -0.103 175.930 176.094 -0.103 0.000 1.055 31 V CA -0.202 62.054 62.300 -0.073 0.000 1.050 31 V CB 1.315 33.111 31.823 -0.044 0.000 0.984 31 V HN 0.200 nan 8.190 nan 0.000 0.482 32 S N 4.491 120.174 115.700 -0.027 0.000 2.642 32 S HA -0.062 4.407 4.470 -0.001 0.000 0.308 32 S C 1.453 176.024 174.600 -0.050 0.000 1.255 32 S CA 0.479 58.667 58.200 -0.020 0.000 1.057 32 S CB 0.767 63.981 63.200 0.024 0.000 0.785 32 S HN 1.165 nan 8.310 nan 0.000 0.500 33 S N 2.499 118.164 115.700 -0.059 0.000 2.428 33 S HA -0.137 4.332 4.470 -0.001 0.000 0.230 33 S C 1.372 175.961 174.600 -0.018 0.000 1.014 33 S CA 0.665 58.821 58.200 -0.073 0.000 0.957 33 S CB -0.396 62.763 63.200 -0.068 0.000 0.784 33 S HN 0.867 nan 8.310 nan 0.000 0.499 34 N N 1.735 120.442 118.700 0.012 0.000 2.575 34 N HA 0.023 4.762 4.740 -0.001 0.000 0.192 34 N C 1.045 176.606 175.510 0.085 0.000 1.200 34 N CA 0.391 53.466 53.050 0.042 0.000 0.897 34 N CB -0.290 38.220 38.487 0.038 0.000 0.990 34 N HN 0.472 nan 8.380 nan 0.000 0.449 35 L N -0.590 120.697 121.223 0.107 0.000 2.817 35 L HA 0.212 4.551 4.340 -0.001 0.000 0.248 35 L C 0.771 177.845 176.870 0.340 0.000 1.133 35 L CA -0.003 54.963 54.840 0.209 0.000 0.935 35 L CB 0.326 42.512 42.059 0.211 0.000 1.266 35 L HN -0.074 nan 8.230 nan 0.000 0.535 36 K N 2.218 122.716 120.400 0.163 0.000 3.041 36 K HA 0.093 4.412 4.320 -0.001 0.000 0.243 36 K C 0.050 176.707 176.600 0.095 0.000 1.167 36 K CA -0.073 56.226 56.287 0.020 0.000 1.235 36 K CB -0.026 32.339 32.500 -0.226 0.000 1.205 36 K HN 0.284 nan 8.250 nan 0.000 0.448 37 K N -0.147 120.445 120.400 0.320 0.000 2.106 37 K HA 0.417 4.736 4.320 -0.001 0.000 0.246 37 K C -2.823 174.067 176.600 0.483 0.000 0.987 37 K CA -2.292 54.167 56.287 0.285 0.000 0.904 37 K CB 0.377 33.003 32.500 0.210 0.000 1.071 37 K HN -0.288 nan 8.250 nan 0.000 0.453 38 P HA -0.064 nan 4.420 nan 0.000 0.263 38 P C -1.001 176.513 177.300 0.357 0.000 1.175 38 P CA 0.330 63.682 63.100 0.420 0.000 0.761 38 P CB 0.311 32.173 31.700 0.270 0.000 0.794 39 L N 3.864 125.274 121.223 0.312 0.000 2.257 39 L HA 0.322 4.661 4.340 -0.001 0.000 0.290 39 L C 0.905 177.855 176.870 0.134 0.000 1.044 39 L CA -0.411 54.508 54.840 0.132 0.000 0.810 39 L CB 0.718 42.732 42.059 -0.076 0.000 1.193 39 L HN 0.272 nan 8.230 nan 0.000 0.425 40 K N 4.658 125.119 120.400 0.102 0.000 2.268 40 K HA 0.456 4.775 4.320 -0.001 0.000 0.276 40 K C -1.054 175.589 176.600 0.072 0.000 1.080 40 K CA -0.473 55.874 56.287 0.100 0.000 0.910 40 K CB 0.546 33.095 32.500 0.083 0.000 1.163 40 K HN 0.775 nan 8.250 nan 0.000 0.465 41 C N 2.369 121.741 119.300 0.119 0.000 2.698 41 C HA 0.436 4.895 4.460 -0.001 0.000 0.309 41 C C -0.643 174.449 174.990 0.170 0.000 1.186 41 C CA -1.609 57.487 59.018 0.129 0.000 1.474 41 C CB -0.215 27.649 27.740 0.207 0.000 2.020 41 C HN 0.822 nan 8.230 nan 0.000 0.474 42 Y N 1.969 122.282 120.300 0.021 0.000 2.359 42 Y HA 0.538 5.088 4.550 -0.001 0.000 0.330 42 Y C -0.137 175.757 175.900 -0.010 0.000 1.143 42 Y CA -0.385 57.715 58.100 -0.000 0.000 1.318 42 Y CB 0.863 39.296 38.460 -0.044 0.000 1.234 42 Y HN 0.690 nan 8.280 nan 0.000 0.522 43 V N 8.737 128.216 119.914 -0.726 0.000 2.368 43 V HA 0.110 4.230 4.120 -0.001 0.000 0.266 43 V C 0.984 176.417 176.094 -1.102 0.000 1.045 43 V CA -0.310 61.545 62.300 -0.740 0.000 0.899 43 V CB 0.833 32.352 31.823 -0.506 0.000 1.006 43 V HN 0.959 nan 8.190 nan 0.000 0.470 44 K N 4.023 123.968 120.400 -0.758 0.000 2.098 44 K HA 0.107 4.427 4.320 -0.001 0.000 0.203 44 K C 0.443 176.792 176.600 -0.419 0.000 1.051 44 K CA 0.965 56.932 56.287 -0.534 0.000 0.957 44 K CB 0.449 32.742 32.500 -0.345 0.000 0.738 44 K HN 0.789 nan 8.250 nan 0.000 0.447 45 E N -1.266 118.656 120.200 -0.463 0.000 2.408 45 E HA 0.116 4.465 4.350 -0.001 0.000 0.275 45 E C -0.565 175.736 176.600 -0.499 0.000 0.935 45 E CA -0.338 55.846 56.400 -0.361 0.000 0.775 45 E CB 2.128 31.671 29.700 -0.261 0.000 1.277 45 E HN 0.176 nan 8.360 nan 0.000 0.455 46 S N 0.183 115.724 115.700 -0.266 0.000 2.653 46 S HA 0.196 4.665 4.470 -0.001 0.000 0.259 46 S C -0.345 174.377 174.600 0.203 0.000 1.076 46 S CA -0.192 57.940 58.200 -0.113 0.000 1.051 46 S CB 0.528 63.737 63.200 0.015 0.000 0.994 46 S HN 0.528 nan 8.310 nan 0.000 0.552 47 Y N 1.223 121.477 120.300 -0.076 0.000 2.521 47 Y HA 0.523 5.072 4.550 -0.001 0.000 0.328 47 Y C -2.867 172.942 175.900 -0.153 0.000 1.151 47 Y CA -1.453 56.564 58.100 -0.138 0.000 1.054 47 Y CB 1.269 39.597 38.460 -0.220 0.000 1.338 47 Y HN -0.089 nan 8.280 nan 0.000 0.453 48 P HA 0.092 nan 4.420 nan 0.000 0.241 48 P C -0.916 175.898 177.300 -0.811 0.000 1.191 48 P CA 1.104 63.389 63.100 -1.359 0.000 0.771 48 P CB 0.227 31.253 31.700 -1.124 0.000 0.929 49 H N -0.835 118.127 119.070 -0.180 0.000 2.547 49 H HA 0.226 4.782 4.556 -0.001 0.000 0.342 49 H C -1.031 174.292 175.328 -0.008 0.000 1.048 49 H CA -0.974 55.053 56.048 -0.035 0.000 1.204 49 H CB 1.027 30.834 29.762 0.076 0.000 1.493 49 H HN -0.059 nan 8.280 nan 0.000 0.511 50 F N 4.619 124.575 119.950 0.011 0.000 2.413 50 F HA 0.285 4.812 4.527 -0.001 0.000 0.359 50 F C -0.690 175.072 175.800 -0.062 0.000 1.122 50 F CA -0.389 57.599 58.000 -0.019 0.000 1.160 50 F CB 0.138 39.147 39.000 0.015 0.000 1.146 50 F HN 0.298 nan 8.300 nan 0.000 0.514 51 L N 7.524 128.577 121.223 -0.284 0.000 2.385 51 L HA 0.640 4.980 4.340 -0.001 0.000 0.273 51 L C -0.854 175.871 176.870 -0.242 0.000 0.990 51 L CA -1.228 53.511 54.840 -0.169 0.000 0.821 51 L CB 1.835 43.733 42.059 -0.268 0.000 1.279 51 L HN 0.369 nan 8.230 nan 0.000 0.412 52 V N -0.667 119.229 119.914 -0.029 0.000 2.815 52 V HA 0.891 5.010 4.120 -0.001 0.000 0.314 52 V C 0.019 176.266 176.094 0.256 0.000 1.064 52 V CA -0.388 61.930 62.300 0.031 0.000 0.952 52 V CB 1.737 33.636 31.823 0.126 0.000 1.020 52 V HN 0.840 nan 8.190 nan 0.000 0.439 53 T N -0.427 114.274 114.554 0.245 0.000 2.942 53 T HA 0.607 4.956 4.350 -0.001 0.000 0.289 53 T C -0.127 174.638 174.700 0.108 0.000 1.044 53 T CA 0.145 62.422 62.100 0.295 0.000 1.023 53 T CB 1.891 70.876 68.868 0.194 0.000 1.123 53 T HN 0.988 nan 8.240 nan 0.000 0.512 54 D N -1.396 118.905 120.400 -0.165 0.000 2.535 54 D HA 0.291 4.930 4.640 -0.001 0.000 0.229 54 D C 1.380 177.557 176.300 -0.205 0.000 1.238 54 D CA 0.148 53.863 54.000 -0.475 0.000 0.824 54 D CB -0.312 39.740 40.800 -1.246 0.000 1.045 54 D HN 1.237 nan 8.370 nan 0.000 0.500 55 G N -0.247 108.436 108.800 -0.196 0.000 2.176 55 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.232 55 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.232 55 G C 0.312 174.729 174.900 -0.805 0.000 0.986 55 G CA 0.446 45.280 45.100 -0.442 0.000 0.643 55 G HN 0.398 nan 8.290 nan 0.000 0.522 56 Y N -1.862 118.300 120.300 -0.231 0.000 2.689 56 Y HA 0.548 5.097 4.550 -0.001 0.000 0.265 56 Y C 0.827 176.340 175.900 -0.645 0.000 1.175 56 Y CA -0.474 57.361 58.100 -0.441 0.000 1.120 56 Y CB 0.520 38.688 38.460 -0.486 0.000 1.356 56 Y HN 0.163 nan 8.280 nan 0.000 0.505 57 F N 0.073 120.078 119.950 0.093 0.000 2.640 57 F HA 0.533 5.059 4.527 -0.001 0.000 0.324 57 F C -0.889 175.007 175.800 0.160 0.000 1.077 57 F CA -1.715 56.298 58.000 0.021 0.000 0.965 57 F CB 1.868 40.801 39.000 -0.112 0.000 1.351 57 F HN -0.200 nan 8.300 nan 0.000 0.487 58 F N 0.917 121.031 119.950 0.273 0.000 2.508 58 F HA 0.876 5.402 4.527 -0.001 0.000 0.325 58 F C -1.173 174.680 175.800 0.089 0.000 1.090 58 F CA -1.604 56.501 58.000 0.176 0.000 0.945 58 F CB 0.927 39.976 39.000 0.082 0.000 1.156 58 F HN 0.376 nan 8.300 nan 0.000 0.463 59 V N 0.150 120.202 119.914 0.230 0.000 3.040 59 V HA 0.965 5.084 4.120 -0.001 0.000 0.312 59 V C -0.620 175.507 176.094 0.055 0.000 1.115 59 V CA -1.090 61.219 62.300 0.015 0.000 0.998 59 V CB 1.169 32.735 31.823 -0.429 0.000 1.042 59 V HN 1.406 nan 8.190 nan 0.000 0.433 60 A N 3.890 126.725 122.820 0.025 0.000 2.260 60 A HA 0.822 5.142 4.320 -0.001 0.000 0.312 60 A C -2.273 175.144 177.584 -0.278 0.000 1.321 60 A CA -1.646 50.319 52.037 -0.121 0.000 0.928 60 A CB 0.116 18.983 19.000 -0.222 0.000 1.158 60 A HN 0.798 nan 8.150 nan 0.000 0.542 61 P HA 0.254 nan 4.420 nan 0.000 0.279 61 P C -1.425 175.309 177.300 -0.942 0.000 1.239 61 P CA 0.032 62.775 63.100 -0.595 0.000 0.789 61 P CB 0.587 31.846 31.700 -0.735 0.000 0.933 62 Y N 1.954 121.844 120.300 -0.683 0.000 2.402 62 Y HA 0.356 4.905 4.550 -0.001 0.000 0.332 62 Y C 0.352 175.901 175.900 -0.586 0.000 0.960 62 Y CA -0.481 57.292 58.100 -0.544 0.000 1.228 62 Y CB 0.342 38.614 38.460 -0.313 0.000 1.120 62 Y HN 0.192 nan 8.280 nan 0.000 0.491 63 F N 1.565 121.389 119.950 -0.210 0.000 2.412 63 F HA 0.318 4.845 4.527 -0.001 0.000 0.348 63 F C 1.104 176.849 175.800 -0.092 0.000 1.102 63 F CA -0.853 57.017 58.000 -0.216 0.000 1.196 63 F CB 0.808 39.615 39.000 -0.321 0.000 1.144 63 F HN 0.358 nan 8.300 nan 0.000 0.541 64 T N -0.999 113.632 114.554 0.127 0.000 2.849 64 T HA 0.177 4.527 4.350 -0.001 0.000 0.284 64 T C 1.077 175.854 174.700 0.128 0.000 1.004 64 T CA -0.927 61.241 62.100 0.113 0.000 1.021 64 T CB 1.342 70.297 68.868 0.144 0.000 1.013 64 T HN 0.756 nan 8.240 nan 0.000 0.527 65 K N 0.234 120.695 120.400 0.101 0.000 2.209 65 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 65 K C 1.971 178.627 176.600 0.093 0.000 1.048 65 K CA 1.224 57.562 56.287 0.085 0.000 0.940 65 K CB 0.020 32.563 32.500 0.072 0.000 0.729 65 K HN 0.670 nan 8.250 nan 0.000 0.451 66 E N 0.211 120.481 120.200 0.118 0.000 2.107 66 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 66 E C 1.989 178.679 176.600 0.151 0.000 0.982 66 E CA 1.076 57.551 56.400 0.125 0.000 0.809 66 E CB -0.391 29.390 29.700 0.136 0.000 0.756 66 E HN 0.360 nan 8.360 nan 0.000 0.459 67 A N 2.196 125.135 122.820 0.200 0.000 1.933 67 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 67 A C 2.595 180.304 177.584 0.208 0.000 1.175 67 A CA 2.178 54.379 52.037 0.274 0.000 0.628 67 A CB -0.834 18.391 19.000 0.375 0.000 0.814 67 A HN 0.222 nan 8.150 nan 0.000 0.444 68 V N -2.104 117.854 119.914 0.073 0.000 2.488 68 V HA -0.125 3.994 4.120 -0.001 0.000 0.246 68 V C 1.828 177.839 176.094 -0.138 0.000 1.046 68 V CA 1.909 64.118 62.300 -0.151 0.000 1.053 68 V CB -1.035 30.644 31.823 -0.240 0.000 0.679 68 V HN 0.419 nan 8.190 nan 0.000 0.458 69 N N 0.866 119.576 118.700 0.017 0.000 2.142 69 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 69 N C 1.960 177.533 175.510 0.105 0.000 1.023 69 N CA 1.783 54.885 53.050 0.087 0.000 0.852 69 N CB -0.406 38.135 38.487 0.091 0.000 0.998 69 N HN 0.711 nan 8.380 nan 0.000 0.424 70 E N 0.148 120.410 120.200 0.104 0.000 2.150 70 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 70 E C 1.693 178.360 176.600 0.112 0.000 0.985 70 E CA 0.501 56.964 56.400 0.103 0.000 0.814 70 E CB -0.094 29.679 29.700 0.122 0.000 0.752 70 E HN 0.277 nan 8.360 nan 0.000 0.466 71 F N 1.114 121.016 119.950 -0.080 0.000 2.060 71 F HA -0.137 4.389 4.527 -0.001 0.000 0.295 71 F C 2.080 177.912 175.800 0.052 0.000 1.120 71 F CA 1.904 59.815 58.000 -0.147 0.000 1.205 71 F CB -0.466 38.223 39.000 -0.518 0.000 0.986 71 F HN 0.098 nan 8.300 nan 0.000 0.470 72 H N -0.765 118.437 119.070 0.219 0.000 2.566 72 H HA -0.020 4.536 4.556 -0.001 0.000 0.285 72 H C 1.799 177.127 175.328 -0.000 0.000 1.041 72 H CA 0.215 56.330 56.048 0.111 0.000 1.207 72 H CB 0.030 29.873 29.762 0.135 0.000 1.353 72 H HN 0.405 nan 8.280 nan 0.000 0.604 73 A N 0.735 123.607 122.820 0.086 0.000 1.938 73 A HA 0.024 4.343 4.320 -0.001 0.000 0.207 73 A C 1.933 179.452 177.584 -0.108 0.000 1.292 73 A CA 0.133 52.170 52.037 0.001 0.000 0.700 73 A CB 0.209 19.217 19.000 0.014 0.000 0.947 73 A HN 0.147 nan 8.150 nan 0.000 0.476 74 K N -1.297 119.004 120.400 -0.165 0.000 2.366 74 K HA 0.088 4.408 4.320 -0.001 0.000 0.198 74 K C -0.936 175.151 176.600 -0.855 0.000 1.044 74 K CA 0.617 56.638 56.287 -0.444 0.000 0.973 74 K CB -0.002 32.243 32.500 -0.424 0.000 0.767 74 K HN 0.448 nan 8.250 nan 0.000 0.475 75 F N 0.755 120.492 119.950 -0.355 0.000 2.769 75 F HA 0.292 4.818 4.527 -0.001 0.000 0.358 75 F C -2.619 173.012 175.800 -0.281 0.000 1.285 75 F CA -2.697 55.063 58.000 -0.401 0.000 1.199 75 F CB 1.037 39.589 39.000 -0.748 0.000 1.558 75 F HN -0.274 nan 8.300 nan 0.000 0.583 76 P HA 0.118 nan 4.420 nan 0.000 0.271 76 P C 0.719 178.016 177.300 -0.004 0.000 1.218 76 P CA 0.429 63.511 63.100 -0.031 0.000 0.780 76 P CB 0.611 32.279 31.700 -0.053 0.000 0.901 77 N N 0.122 118.817 118.700 -0.008 0.000 2.946 77 N HA -0.161 4.579 4.740 -0.001 0.000 0.223 77 N C -0.544 174.996 175.510 0.049 0.000 0.850 77 N CA 0.944 53.994 53.050 0.000 0.000 1.057 77 N CB -1.124 37.360 38.487 -0.005 0.000 1.020 77 N HN 0.168 nan 8.380 nan 0.000 0.616 78 V N 3.097 123.066 119.914 0.092 0.000 2.326 78 V HA 0.126 4.245 4.120 -0.001 0.000 0.249 78 V C 0.554 176.823 176.094 0.291 0.000 1.114 78 V CA -0.492 61.899 62.300 0.152 0.000 1.028 78 V CB 0.228 32.126 31.823 0.124 0.000 1.170 78 V HN 0.140 nan 8.190 nan 0.000 0.494 79 N N 3.880 122.706 118.700 0.209 0.000 2.454 79 N HA 0.202 4.941 4.740 -0.001 0.000 0.254 79 N C 1.201 176.853 175.510 0.235 0.000 1.228 79 N CA -0.026 53.157 53.050 0.222 0.000 0.900 79 N CB 1.736 40.291 38.487 0.113 0.000 1.089 79 N HN 0.455 nan 8.380 nan 0.000 0.449 80 I N 0.919 121.586 120.570 0.161 0.000 2.333 80 I HA -0.151 4.019 4.170 -0.001 0.000 0.246 80 I C 1.603 177.825 176.117 0.175 0.000 1.106 80 I CA 0.750 62.048 61.300 -0.004 0.000 1.411 80 I CB 0.022 37.794 38.000 -0.379 0.000 1.082 80 I HN 0.261 nan 8.210 nan 0.000 0.420 81 V N 0.676 120.698 119.914 0.179 0.000 3.488 81 V HA -0.129 3.990 4.120 -0.001 0.000 0.273 81 V C 0.489 176.701 176.094 0.197 0.000 1.209 81 V CA 1.254 63.699 62.300 0.243 0.000 1.179 81 V CB -1.051 30.929 31.823 0.262 0.000 0.842 81 V HN 0.397 nan 8.190 nan 0.000 0.515 82 D N -0.647 119.856 120.400 0.172 0.000 2.563 82 D HA 0.244 4.884 4.640 -0.001 0.000 0.237 82 D C 1.317 177.682 176.300 0.109 0.000 1.282 82 D CA -0.069 54.005 54.000 0.123 0.000 0.816 82 D CB 0.927 41.790 40.800 0.106 0.000 1.066 82 D HN 0.353 nan 8.370 nan 0.000 0.501 83 L N 0.906 122.215 121.223 0.143 0.000 2.645 83 L HA 0.064 4.403 4.340 -0.001 0.000 0.235 83 L C 0.566 177.423 176.870 -0.021 0.000 1.150 83 L CA 0.475 55.385 54.840 0.116 0.000 0.911 83 L CB -0.415 41.790 42.059 0.243 0.000 1.077 83 L HN -0.202 nan 8.230 nan 0.000 0.438 84 T N 0.579 115.095 114.554 -0.064 0.000 2.934 84 T HA -0.115 4.235 4.350 -0.001 0.000 0.306 84 T C 0.947 175.584 174.700 -0.105 0.000 1.042 84 T CA 0.313 62.319 62.100 -0.156 0.000 1.145 84 T CB 0.446 69.253 68.868 -0.101 0.000 0.982 84 T HN 0.363 nan 8.240 nan 0.000 0.544 85 D N 0.812 121.092 120.400 -0.200 0.000 3.076 85 D HA -0.151 4.488 4.640 -0.001 0.000 0.218 85 D C -0.094 176.308 176.300 0.170 0.000 1.156 85 D CA 1.159 55.190 54.000 0.051 0.000 0.921 85 D CB -0.312 40.563 40.800 0.125 0.000 1.113 85 D HN 0.607 nan 8.370 nan 0.000 0.418 86 K N -0.230 120.181 120.400 0.018 0.000 2.395 86 K HA 0.604 4.923 4.320 -0.001 0.000 0.247 86 K C -0.496 176.161 176.600 0.094 0.000 0.973 86 K CA -0.782 55.566 56.287 0.103 0.000 0.828 86 K CB 3.052 35.602 32.500 0.083 0.000 1.272 86 K HN -0.077 nan 8.250 nan 0.000 0.439 87 V N 3.139 123.145 119.914 0.153 0.000 2.863 87 V HA 0.576 4.695 4.120 -0.001 0.000 0.307 87 V C -0.553 175.635 176.094 0.157 0.000 1.061 87 V CA -0.475 61.921 62.300 0.159 0.000 1.024 87 V CB 1.036 32.958 31.823 0.164 0.000 1.049 87 V HN 0.673 nan 8.190 nan 0.000 0.471 88 I N 2.715 123.397 120.570 0.188 0.000 2.865 88 I HA 0.725 4.894 4.170 -0.001 0.000 0.302 88 I C -1.397 174.859 176.117 0.232 0.000 1.140 88 I CA -0.930 60.515 61.300 0.242 0.000 1.021 88 I CB 2.358 40.586 38.000 0.380 0.000 1.233 88 I HN 0.253 nan 8.210 nan 0.000 0.427 89 V N 5.515 125.575 119.914 0.243 0.000 2.376 89 V HA 0.420 4.539 4.120 -0.001 0.000 0.287 89 V C 0.043 176.323 176.094 0.310 0.000 1.015 89 V CA -0.334 62.107 62.300 0.235 0.000 0.834 89 V CB 1.417 33.354 31.823 0.190 0.000 1.001 89 V HN 0.520 nan 8.190 nan 0.000 0.428 90 I N 5.066 125.822 120.570 0.310 0.000 2.308 90 I HA 0.268 4.437 4.170 -0.001 0.000 0.293 90 I C 1.120 177.516 176.117 0.466 0.000 1.078 90 I CA -0.117 61.414 61.300 0.384 0.000 1.292 90 I CB 0.565 38.715 38.000 0.251 0.000 1.423 90 I HN 0.597 nan 8.210 nan 0.000 0.493 91 N N 4.537 123.489 118.700 0.419 0.000 2.251 91 N HA -0.053 4.686 4.740 -0.001 0.000 0.181 91 N C 0.404 176.118 175.510 0.340 0.000 1.019 91 N CA 0.878 54.141 53.050 0.354 0.000 0.862 91 N CB 0.137 38.779 38.487 0.257 0.000 0.992 91 N HN 0.596 nan 8.380 nan 0.000 0.429 92 N N 0.461 119.381 118.700 0.367 0.000 2.483 92 N HA 0.152 4.891 4.740 -0.001 0.000 0.267 92 N C -1.297 174.468 175.510 0.425 0.000 0.998 92 N CA -0.706 52.509 53.050 0.275 0.000 0.918 92 N CB 1.232 39.863 38.487 0.239 0.000 1.215 92 N HN 0.113 nan 8.380 nan 0.000 0.500 93 W N 1.724 123.173 121.300 0.249 0.000 3.075 93 W HA 0.639 5.298 4.660 -0.001 0.000 0.334 93 W C -1.449 175.128 176.519 0.096 0.000 1.243 93 W CA -1.038 56.387 57.345 0.133 0.000 1.170 93 W CB 0.546 30.033 29.460 0.044 0.000 1.452 93 W HN 0.404 nan 8.180 nan 0.000 0.572 94 S N 0.561 116.344 115.700 0.138 0.000 2.588 94 S HA 0.817 5.286 4.470 -0.001 0.000 0.275 94 S C -1.520 172.744 174.600 -0.559 0.000 1.130 94 S CA -0.993 56.957 58.200 -0.416 0.000 0.855 94 S CB 2.288 65.365 63.200 -0.204 0.000 1.116 94 S HN 0.511 nan 8.310 nan 0.000 0.472 95 L N 1.335 121.804 121.223 -1.256 0.000 2.341 95 L HA 0.658 4.997 4.340 -0.001 0.000 0.278 95 L C -0.154 176.398 176.870 -0.530 0.000 1.005 95 L CA -0.438 53.970 54.840 -0.720 0.000 0.818 95 L CB 1.742 43.473 42.059 -0.546 0.000 1.259 95 L HN 0.768 nan 8.230 nan 0.000 0.418 96 E N 2.522 122.479 120.200 -0.404 0.000 2.336 96 E HA 0.550 4.899 4.350 -0.001 0.000 0.267 96 E C -1.526 174.861 176.600 -0.355 0.000 0.906 96 E CA -1.054 55.163 56.400 -0.305 0.000 0.781 96 E CB 3.316 32.869 29.700 -0.245 0.000 1.261 96 E HN 0.191 nan 8.360 nan 0.000 0.436 97 L N 2.064 123.097 121.223 -0.316 0.000 2.307 97 L HA 0.415 4.754 4.340 -0.001 0.000 0.284 97 L C -0.898 175.860 176.870 -0.187 0.000 1.023 97 L CA -0.270 54.316 54.840 -0.424 0.000 0.810 97 L CB 0.826 42.440 42.059 -0.742 0.000 1.231 97 L HN 0.373 nan 8.230 nan 0.000 0.423 98 R N 4.074 124.460 120.500 -0.190 0.000 2.744 98 R HA 0.518 4.857 4.340 -0.001 0.000 0.279 98 R C -0.922 175.346 176.300 -0.053 0.000 0.977 98 R CA -0.896 55.148 56.100 -0.093 0.000 0.906 98 R CB 2.036 32.230 30.300 -0.176 0.000 1.197 98 R HN 0.562 nan 8.270 nan 0.000 0.463 99 R N 1.177 121.674 120.500 -0.004 0.000 2.221 99 R HA 0.407 4.746 4.340 -0.001 0.000 0.327 99 R C 0.352 176.631 176.300 -0.035 0.000 1.033 99 R CA -0.481 55.615 56.100 -0.006 0.000 0.887 99 R CB 1.048 31.354 30.300 0.010 0.000 1.057 99 R HN 0.480 nan 8.270 nan 0.000 0.455 100 V N -0.629 119.260 119.914 -0.042 0.000 3.105 100 V HA 0.505 4.624 4.120 -0.001 0.000 0.311 100 V C -0.822 175.255 176.094 -0.029 0.000 1.287 100 V CA -1.224 61.047 62.300 -0.047 0.000 1.066 100 V CB 2.256 34.030 31.823 -0.081 0.000 1.105 100 V HN 0.580 nan 8.190 nan 0.000 0.462 101 N N 0.551 119.237 118.700 -0.024 0.000 2.589 101 N HA 0.347 5.087 4.740 -0.001 0.000 0.232 101 N C 0.787 176.291 175.510 -0.010 0.000 1.015 101 N CA 0.370 53.416 53.050 -0.008 0.000 0.931 101 N CB 0.946 39.436 38.487 0.004 0.000 1.150 101 N HN 0.709 nan 8.380 nan 0.000 0.512 102 S N 1.894 117.587 115.700 -0.012 0.000 2.440 102 S HA -0.144 4.326 4.470 -0.001 0.000 0.238 102 S C 1.706 176.328 174.600 0.037 0.000 1.010 102 S CA 1.238 59.438 58.200 0.001 0.000 0.972 102 S CB -0.054 63.148 63.200 0.004 0.000 0.774 102 S HN 0.736 nan 8.310 nan 0.000 0.501 103 A N 0.837 123.677 122.820 0.034 0.000 2.119 103 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 103 A C 1.837 179.456 177.584 0.057 0.000 1.153 103 A CA 0.902 52.968 52.037 0.049 0.000 0.692 103 A CB -0.128 18.895 19.000 0.038 0.000 0.799 103 A HN 0.549 nan 8.150 nan 0.000 0.458 104 E N -1.274 118.955 120.200 0.048 0.000 2.453 104 E HA 0.168 4.518 4.350 -0.001 0.000 0.211 104 E C -0.764 175.874 176.600 0.063 0.000 0.897 104 E CA 0.011 56.446 56.400 0.058 0.000 1.063 104 E CB 0.912 30.637 29.700 0.041 0.000 1.080 104 E HN 0.259 nan 8.360 nan 0.000 0.512 105 V N 3.136 123.060 119.914 0.017 0.000 2.313 105 V HA 0.077 4.196 4.120 -0.001 0.000 0.278 105 V C 0.278 176.327 176.094 -0.075 0.000 1.017 105 V CA -0.405 61.854 62.300 -0.070 0.000 0.823 105 V CB 0.354 32.102 31.823 -0.125 0.000 1.010 105 V HN 0.262 nan 8.190 nan 0.000 0.443 106 F N 2.390 122.309 119.950 -0.052 0.000 2.502 106 F HA 0.019 4.546 4.527 -0.001 0.000 0.298 106 F C 1.660 177.440 175.800 -0.033 0.000 1.111 106 F CA 0.721 58.706 58.000 -0.024 0.000 1.445 106 F CB -0.733 38.258 39.000 -0.016 0.000 1.081 106 F HN 0.455 nan 8.300 nan 0.000 0.558 107 T N -0.753 113.441 114.554 -0.600 0.000 3.327 107 T HA 0.479 4.828 4.350 -0.001 0.000 0.241 107 T C 0.142 174.219 174.700 -1.038 0.000 0.907 107 T CA 0.151 61.931 62.100 -0.533 0.000 0.931 107 T CB -1.115 67.459 68.868 -0.490 0.000 1.112 107 T HN 0.484 nan 8.240 nan 0.000 0.589 108 S N -0.221 115.026 115.700 -0.756 0.000 2.672 108 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 108 S C -1.904 172.678 174.600 -0.030 0.000 1.171 108 S CA -1.033 56.676 58.200 -0.818 0.000 0.817 108 S CB 1.821 64.768 63.200 -0.421 0.000 1.150 108 S HN 0.425 nan 8.310 nan 0.000 0.478 109 Y N 0.094 120.388 120.300 -0.011 0.000 2.521 109 Y HA 0.571 5.121 4.550 -0.001 0.000 0.332 109 Y C -0.017 175.905 175.900 0.037 0.000 1.121 109 Y CA 0.213 58.357 58.100 0.074 0.000 1.037 109 Y CB 1.482 40.028 38.460 0.143 0.000 1.330 109 Y HN 2.092 nan 8.280 nan 0.000 0.452 110 A N 3.967 126.419 122.820 -0.613 0.000 2.783 110 A HA -0.297 4.023 4.320 -0.001 0.000 0.292 110 A C 0.637 178.140 177.584 -0.135 0.000 1.495 110 A CA 1.385 53.137 52.037 -0.474 0.000 0.787 110 A CB -2.347 16.290 19.000 -0.606 0.000 1.017 110 A HN 1.403 nan 8.150 nan 0.000 0.516 111 N N -2.940 115.712 118.700 -0.080 0.000 2.714 111 N HA -0.190 4.549 4.740 -0.001 0.000 0.250 111 N C -0.359 175.141 175.510 -0.017 0.000 1.117 111 N CA 1.920 54.954 53.050 -0.026 0.000 0.719 111 N CB -1.382 37.113 38.487 0.013 0.000 1.081 111 N HN 0.907 nan 8.380 nan 0.000 0.557 112 L N -0.149 121.068 121.223 -0.010 0.000 2.386 112 L HA 0.526 4.866 4.340 -0.001 0.000 0.271 112 L C 0.082 176.991 176.870 0.065 0.000 0.993 112 L CA -0.528 54.327 54.840 0.025 0.000 0.819 112 L CB 2.549 44.660 42.059 0.087 0.000 1.294 112 L HN 0.058 nan 8.230 nan 0.000 0.414 113 E N 2.139 122.343 120.200 0.007 0.000 2.292 113 E HA 0.700 5.049 4.350 -0.001 0.000 0.272 113 E C -1.572 175.028 176.600 0.001 0.000 0.881 113 E CA -0.782 55.601 56.400 -0.029 0.000 0.754 113 E CB 2.318 31.871 29.700 -0.246 0.000 1.201 113 E HN 0.643 nan 8.360 nan 0.000 0.425 114 A N 4.793 127.774 122.820 0.268 0.000 2.249 114 A HA 0.512 4.831 4.320 -0.001 0.000 0.314 114 A C -0.455 177.039 177.584 -0.150 0.000 1.290 114 A CA -0.570 51.412 52.037 -0.092 0.000 0.893 114 A CB 0.463 19.412 19.000 -0.084 0.000 1.165 114 A HN 0.608 nan 8.150 nan 0.000 0.530 115 R N 1.394 121.697 120.500 -0.329 0.000 2.368 115 R HA 0.407 4.746 4.340 -0.001 0.000 0.302 115 R C -0.951 175.163 176.300 -0.309 0.000 1.002 115 R CA -0.808 55.098 56.100 -0.323 0.000 0.929 115 R CB 1.587 31.518 30.300 -0.616 0.000 1.073 115 R HN 0.591 nan 8.270 nan 0.000 0.464 116 L N 5.198 126.339 121.223 -0.136 0.000 2.288 116 L HA 0.277 4.616 4.340 -0.001 0.000 0.283 116 L C -0.723 176.048 176.870 -0.164 0.000 1.072 116 L CA -0.181 54.556 54.840 -0.171 0.000 0.862 116 L CB 0.397 42.351 42.059 -0.175 0.000 1.245 116 L HN 0.455 nan 8.230 nan 0.000 0.432 117 I N 5.945 126.394 120.570 -0.202 0.000 2.436 117 I HA 0.136 4.305 4.170 -0.001 0.000 0.289 117 I C 0.094 176.029 176.117 -0.303 0.000 1.083 117 I CA -0.112 61.030 61.300 -0.264 0.000 1.372 117 I CB 0.877 38.698 38.000 -0.299 0.000 1.408 117 I HN 0.196 nan 8.210 nan 0.000 0.516 118 V N 7.484 127.193 119.914 -0.341 0.000 2.407 118 V HA 0.240 4.359 4.120 -0.001 0.000 0.278 118 V C 1.032 177.041 176.094 -0.143 0.000 1.037 118 V CA -0.454 61.729 62.300 -0.194 0.000 0.900 118 V CB 1.219 32.876 31.823 -0.277 0.000 0.983 118 V HN 0.652 nan 8.190 nan 0.000 0.459 119 H N 1.856 121.063 119.070 0.229 0.000 2.604 119 H HA 0.297 4.852 4.556 -0.001 0.000 0.273 119 H C 0.742 176.247 175.328 0.296 0.000 0.971 119 H CA 0.615 56.795 56.048 0.219 0.000 1.249 119 H CB 1.370 31.224 29.762 0.154 0.000 1.449 119 H HN 0.584 nan 8.280 nan 0.000 0.512 120 S N 0.120 116.109 115.700 0.481 0.000 2.562 120 S HA 0.471 4.940 4.470 -0.001 0.000 0.274 120 S C -1.692 173.255 174.600 0.579 0.000 1.160 120 S CA -0.793 57.691 58.200 0.474 0.000 0.933 120 S CB 0.378 63.774 63.200 0.326 0.000 1.100 120 S HN 0.245 nan 8.310 nan 0.000 0.468 121 F N 2.427 122.523 119.950 0.244 0.000 2.608 121 F HA 0.791 5.317 4.527 -0.001 0.000 0.309 121 F C -1.014 174.889 175.800 0.172 0.000 1.103 121 F CA -1.049 57.080 58.000 0.214 0.000 0.954 121 F CB 1.363 40.489 39.000 0.211 0.000 1.267 121 F HN 0.554 nan 8.300 nan 0.000 0.444 122 K N 1.959 122.392 120.400 0.055 0.000 2.324 122 K HA 0.772 5.091 4.320 -0.001 0.000 0.253 122 K C -3.427 173.065 176.600 -0.180 0.000 0.932 122 K CA -2.015 54.093 56.287 -0.298 0.000 0.799 122 K CB 2.376 34.857 32.500 -0.031 0.000 1.154 122 K HN 0.293 nan 8.250 nan 0.000 0.425 123 P HA 0.247 nan 4.420 nan 0.000 0.288 123 P C -1.355 175.929 177.300 -0.027 0.000 1.267 123 P CA -0.775 62.266 63.100 -0.097 0.000 0.815 123 P CB 0.668 32.317 31.700 -0.084 0.000 0.989 124 N N 2.916 121.650 118.700 0.058 0.000 2.696 124 N HA 0.171 4.910 4.740 -0.001 0.000 0.246 124 N C 0.028 175.587 175.510 0.081 0.000 1.057 124 N CA -0.292 52.805 53.050 0.078 0.000 0.867 124 N CB 0.550 39.089 38.487 0.088 0.000 1.141 124 N HN 0.172 nan 8.380 nan 0.000 0.517 125 L N 0.649 121.918 121.223 0.077 0.000 2.599 125 L HA 0.012 4.352 4.340 -0.001 0.000 0.230 125 L C 1.365 178.274 176.870 0.066 0.000 1.141 125 L CA 0.480 55.365 54.840 0.075 0.000 0.877 125 L CB -0.699 41.404 42.059 0.073 0.000 1.009 125 L HN 0.401 nan 8.230 nan 0.000 0.447 126 Q N 0.596 120.435 119.800 0.064 0.000 2.871 126 Q HA -0.039 4.300 4.340 -0.001 0.000 0.218 126 Q C -0.051 175.976 176.000 0.046 0.000 1.204 126 Q CA -0.057 55.778 55.803 0.053 0.000 0.922 126 Q CB -0.697 28.072 28.738 0.053 0.000 1.751 126 Q HN 0.215 nan 8.270 nan 0.000 0.476 127 E N 1.233 121.459 120.200 0.044 0.000 2.238 127 E HA -0.232 4.117 4.350 -0.001 0.000 0.219 127 E C -1.037 175.582 176.600 0.032 0.000 1.275 127 E CA 0.397 56.819 56.400 0.035 0.000 0.714 127 E CB -0.480 29.234 29.700 0.025 0.000 1.154 127 E HN 0.454 nan 8.360 nan 0.000 0.363 128 R N 0.951 121.479 120.500 0.046 0.000 2.370 128 R HA 0.283 4.622 4.340 -0.001 0.000 0.309 128 R C 0.527 176.837 176.300 0.015 0.000 1.059 128 R CA 0.011 56.136 56.100 0.043 0.000 0.981 128 R CB 0.062 30.407 30.300 0.074 0.000 0.972 128 R HN 0.296 nan 8.270 nan 0.000 0.437 129 L N 2.156 123.368 121.223 -0.019 0.000 2.343 129 L HA 0.545 4.884 4.340 -0.001 0.000 0.264 129 L C 0.122 176.929 176.870 -0.105 0.000 1.050 129 L CA -1.106 53.691 54.840 -0.071 0.000 0.956 129 L CB 0.887 42.912 42.059 -0.058 0.000 1.576 129 L HN 0.472 nan 8.230 nan 0.000 0.521 130 N N -0.276 118.339 118.700 -0.142 0.000 6.838 130 N HA 0.029 4.768 4.740 -0.001 0.000 0.115 130 N C -2.766 172.624 175.510 -0.199 0.000 1.030 130 N CA -0.660 52.297 53.050 -0.155 0.000 1.175 130 N CB 0.165 38.557 38.487 -0.158 0.000 1.404 130 N HN 0.290 nan 8.380 nan 0.000 1.242 131 P HA 0.209 nan 4.420 nan 0.000 0.264 131 P C -0.606 176.580 177.300 -0.190 0.000 1.229 131 P CA 0.614 63.621 63.100 -0.155 0.000 0.780 131 P CB 0.547 32.182 31.700 -0.109 0.000 0.808 132 T N 2.213 116.634 114.554 -0.222 0.000 2.907 132 T HA 0.431 4.781 4.350 -0.001 0.000 0.292 132 T C 0.075 174.648 174.700 -0.212 0.000 1.043 132 T CA -0.949 60.989 62.100 -0.269 0.000 1.003 132 T CB 1.371 70.043 68.868 -0.328 0.000 1.084 132 T HN 0.361 nan 8.240 nan 0.000 0.483 133 R N 0.756 121.114 120.500 -0.237 0.000 2.774 133 R HA 0.262 4.601 4.340 -0.001 0.000 0.269 133 R C -0.526 175.719 176.300 -0.092 0.000 1.068 133 R CA -0.506 55.515 56.100 -0.133 0.000 1.180 133 R CB 0.175 30.390 30.300 -0.141 0.000 1.077 133 R HN 0.613 nan 8.270 nan 0.000 0.513 134 Y N 2.969 123.211 120.300 -0.096 0.000 2.650 134 Y HA 0.091 4.640 4.550 -0.001 0.000 0.331 134 Y C -1.767 174.113 175.900 -0.034 0.000 1.165 134 Y CA -1.637 56.434 58.100 -0.048 0.000 1.473 134 Y CB 0.489 38.935 38.460 -0.023 0.000 1.224 134 Y HN 0.547 nan 8.280 nan 0.000 0.533 135 P HA 0.078 nan 4.420 nan 0.000 0.271 135 P C -1.094 176.272 177.300 0.109 0.000 1.220 135 P CA 0.118 63.143 63.100 -0.126 0.000 0.768 135 P CB 1.090 32.761 31.700 -0.047 0.000 0.848 136 V N 0.201 120.176 119.914 0.102 0.000 2.815 136 V HA 0.484 4.603 4.120 -0.001 0.000 0.314 136 V C 0.361 176.391 176.094 -0.107 0.000 1.064 136 V CA -1.360 61.040 62.300 0.167 0.000 0.952 136 V CB 1.489 33.394 31.823 0.136 0.000 1.020 136 V HN 0.433 nan 8.190 nan 0.000 0.439 137 N N 1.832 120.294 118.700 -0.397 0.000 2.414 137 N HA -0.023 4.716 4.740 -0.001 0.000 0.268 137 N C 0.648 175.989 175.510 -0.281 0.000 1.286 137 N CA 0.021 52.574 53.050 -0.830 0.000 0.896 137 N CB 0.777 39.114 38.487 -0.251 0.000 1.093 137 N HN 0.893 nan 8.380 nan 0.000 0.480 138 L N 4.968 125.950 121.223 -0.401 0.000 2.129 138 L HA -0.054 4.285 4.340 -0.001 0.000 0.212 138 L C 1.106 177.700 176.870 -0.460 0.000 1.087 138 L CA 1.724 56.143 54.840 -0.702 0.000 0.757 138 L CB -0.549 40.873 42.059 -1.061 0.000 0.896 138 L HN 0.564 nan 8.230 nan 0.000 0.434 139 F N -0.716 119.170 119.950 -0.107 0.000 2.769 139 F HA 0.114 4.641 4.527 -0.001 0.000 0.304 139 F C 1.668 177.426 175.800 -0.070 0.000 1.158 139 F CA 0.101 58.133 58.000 0.053 0.000 1.398 139 F CB -0.165 38.897 39.000 0.103 0.000 1.094 139 F HN 0.001 nan 8.300 nan 0.000 0.553 140 R N -0.830 119.681 120.500 0.019 0.000 2.487 140 R HA 0.103 4.442 4.340 -0.001 0.000 0.272 140 R C -0.274 176.002 176.300 -0.041 0.000 0.928 140 R CA -0.065 56.025 56.100 -0.017 0.000 1.077 140 R CB -0.274 30.058 30.300 0.053 0.000 1.265 140 R HN 0.192 nan 8.270 nan 0.000 0.537 141 D N 1.426 121.796 120.400 -0.050 0.000 2.424 141 D HA -0.063 4.576 4.640 -0.001 0.000 0.244 141 D C 1.105 177.369 176.300 -0.061 0.000 1.134 141 D CA 0.206 54.200 54.000 -0.009 0.000 0.881 141 D CB 0.888 41.613 40.800 -0.125 0.000 1.191 141 D HN -0.115 nan 8.370 nan 0.000 0.445 142 D N 2.779 123.165 120.400 -0.023 0.000 2.087 142 D HA -0.207 4.432 4.640 -0.001 0.000 0.192 142 D C 1.253 177.519 176.300 -0.058 0.000 0.993 142 D CA 1.382 55.353 54.000 -0.047 0.000 0.828 142 D CB 0.169 40.961 40.800 -0.014 0.000 0.968 142 D HN 0.640 nan 8.370 nan 0.000 0.448 143 E N -0.991 119.194 120.200 -0.024 0.000 2.085 143 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 143 E C 2.082 178.670 176.600 -0.019 0.000 0.994 143 E CA 0.640 57.028 56.400 -0.020 0.000 0.801 143 E CB -0.251 29.449 29.700 -0.000 0.000 0.743 143 E HN 0.288 nan 8.360 nan 0.000 0.453 144 F N 1.852 121.656 119.950 -0.243 0.000 2.146 144 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 144 F C 1.998 177.606 175.800 -0.320 0.000 1.096 144 F CA 1.309 59.114 58.000 -0.325 0.000 1.275 144 F CB 0.017 38.721 39.000 -0.494 0.000 1.008 144 F HN -0.214 nan 8.300 nan 0.000 0.480 145 K N -0.595 119.595 120.400 -0.351 0.000 2.063 145 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 145 K C 1.951 178.410 176.600 -0.234 0.000 1.048 145 K CA 1.984 57.969 56.287 -0.504 0.000 0.928 145 K CB -0.487 31.630 32.500 -0.638 0.000 0.713 145 K HN 0.243 nan 8.250 nan 0.000 0.442 146 T N 0.365 114.825 114.554 -0.156 0.000 2.788 146 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 146 T C 1.861 176.526 174.700 -0.058 0.000 1.044 146 T CA 1.638 63.698 62.100 -0.067 0.000 1.139 146 T CB -0.286 68.549 68.868 -0.054 0.000 0.867 146 T HN 0.265 nan 8.240 nan 0.000 0.454 147 T N 2.020 116.494 114.554 -0.133 0.000 2.746 147 T HA 0.031 4.380 4.350 -0.001 0.000 0.267 147 T C 1.938 176.529 174.700 -0.182 0.000 1.039 147 T CA 0.902 62.943 62.100 -0.099 0.000 1.142 147 T CB -0.381 68.408 68.868 -0.133 0.000 0.866 147 T HN 0.337 nan 8.240 nan 0.000 0.444 148 I N 0.897 121.176 120.570 -0.486 0.000 2.394 148 I HA -0.171 3.999 4.170 -0.001 0.000 0.251 148 I C 2.732 178.847 176.117 -0.004 0.000 1.136 148 I CA 1.176 62.175 61.300 -0.501 0.000 1.425 148 I CB -0.351 37.279 38.000 -0.617 0.000 1.079 148 I HN 0.307 nan 8.210 nan 0.000 0.425 149 Q N -0.461 119.380 119.800 0.069 0.000 2.119 149 Q HA -0.237 4.102 4.340 -0.001 0.000 0.201 149 Q C 2.137 178.262 176.000 0.208 0.000 0.972 149 Q CA 1.301 57.194 55.803 0.150 0.000 0.847 149 Q CB -0.301 28.517 28.738 0.134 0.000 0.903 149 Q HN 0.656 nan 8.270 nan 0.000 0.433 150 H N -0.224 118.892 119.070 0.076 0.000 2.353 150 H HA -0.167 4.388 4.556 -0.001 0.000 0.300 150 H C 1.961 177.413 175.328 0.205 0.000 1.090 150 H CA 1.182 57.284 56.048 0.090 0.000 1.327 150 H CB -0.029 29.767 29.762 0.058 0.000 1.383 150 H HN 0.215 nan 8.280 nan 0.000 0.508 151 F N 1.859 121.817 119.950 0.014 0.000 2.095 151 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 151 F C 2.684 178.595 175.800 0.184 0.000 1.104 151 F CA 1.667 59.696 58.000 0.049 0.000 1.232 151 F CB -0.232 38.863 39.000 0.157 0.000 0.987 151 F HN 0.024 nan 8.300 nan 0.000 0.475 152 R N -1.079 119.631 120.500 0.349 0.000 2.075 152 R HA -0.198 4.142 4.340 -0.001 0.000 0.232 152 R C 2.466 178.794 176.300 0.048 0.000 1.126 152 R CA 1.362 57.639 56.100 0.295 0.000 0.963 152 R CB -1.034 29.456 30.300 0.317 0.000 0.858 152 R HN 0.448 nan 8.270 nan 0.000 0.435 153 H N 0.690 119.748 119.070 -0.020 0.000 2.387 153 H HA -0.064 4.491 4.556 -0.001 0.000 0.299 153 H C 1.294 176.552 175.328 -0.116 0.000 1.090 153 H CA 1.812 57.818 56.048 -0.069 0.000 1.332 153 H CB 0.241 30.017 29.762 0.024 0.000 1.386 153 H HN 0.064 nan 8.280 nan 0.000 0.516 154 T N 0.698 115.264 114.554 0.021 0.000 2.737 154 T HA -0.024 4.326 4.350 -0.001 0.000 0.265 154 T C 2.262 176.860 174.700 -0.170 0.000 1.038 154 T CA 1.326 63.380 62.100 -0.077 0.000 1.144 154 T CB -0.522 68.234 68.868 -0.186 0.000 0.866 154 T HN 0.501 nan 8.240 nan 0.000 0.434 155 A N 1.038 123.727 122.820 -0.219 0.000 1.930 155 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 155 A C 2.216 179.693 177.584 -0.180 0.000 1.175 155 A CA 1.099 53.012 52.037 -0.206 0.000 0.627 155 A CB -0.689 18.116 19.000 -0.324 0.000 0.815 155 A HN 0.400 nan 8.150 nan 0.000 0.443 156 L N -0.508 120.469 121.223 -0.410 0.000 2.056 156 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 156 L C 2.465 179.090 176.870 -0.409 0.000 1.078 156 L CA 2.476 56.896 54.840 -0.699 0.000 0.749 156 L CB -0.625 40.958 42.059 -0.794 0.000 0.901 156 L HN 0.547 nan 8.230 nan 0.000 0.433 157 Q N -1.040 118.534 119.800 -0.377 0.000 2.119 157 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 157 Q C 2.142 178.047 176.000 -0.159 0.000 0.972 157 Q CA 1.549 57.179 55.803 -0.287 0.000 0.847 157 Q CB -0.156 28.390 28.738 -0.319 0.000 0.903 157 Q HN 0.653 nan 8.270 nan 0.000 0.433 158 A N 0.321 123.065 122.820 -0.127 0.000 1.930 158 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 158 A C 2.181 179.734 177.584 -0.051 0.000 1.175 158 A CA 1.492 53.486 52.037 -0.072 0.000 0.627 158 A CB -0.771 18.192 19.000 -0.061 0.000 0.815 158 A HN 0.504 nan 8.150 nan 0.000 0.443 159 A N -0.097 122.703 122.820 -0.033 0.000 1.897 159 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 159 A C 2.104 179.683 177.584 -0.009 0.000 1.181 159 A CA 1.363 53.410 52.037 0.017 0.000 0.620 159 A CB -0.543 18.564 19.000 0.178 0.000 0.821 159 A HN 0.461 nan 8.150 nan 0.000 0.443 160 I N 0.194 120.730 120.570 -0.055 0.000 2.226 160 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 160 I C 1.726 177.812 176.117 -0.051 0.000 1.100 160 I CA 1.057 62.319 61.300 -0.064 0.000 1.374 160 I CB -0.366 37.566 38.000 -0.113 0.000 1.057 160 I HN 0.296 nan 8.210 nan 0.000 0.413 161 N N 0.719 119.385 118.700 -0.056 0.000 2.520 161 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 161 N C 1.652 177.144 175.510 -0.030 0.000 1.068 161 N CA 0.914 53.939 53.050 -0.041 0.000 0.911 161 N CB -0.000 38.462 38.487 -0.041 0.000 0.961 161 N HN 0.449 nan 8.380 nan 0.000 0.446 162 K N -0.210 120.174 120.400 -0.028 0.000 2.335 162 K HA 0.102 4.421 4.320 -0.001 0.000 0.195 162 K C 1.218 177.807 176.600 -0.019 0.000 1.058 162 K CA 0.608 56.881 56.287 -0.022 0.000 0.988 162 K CB 0.393 32.880 32.500 -0.022 0.000 0.880 162 K HN -0.083 nan 8.250 nan 0.000 0.513 163 T N 0.477 115.020 114.554 -0.018 0.000 2.901 163 T HA 0.086 4.436 4.350 -0.001 0.000 0.252 163 T C 0.450 175.141 174.700 -0.016 0.000 1.035 163 T CA 0.249 62.341 62.100 -0.014 0.000 1.142 163 T CB 0.329 69.193 68.868 -0.007 0.000 0.869 163 T HN -0.131 nan 8.240 nan 0.000 0.442 164 V N 4.201 124.103 119.914 -0.020 0.000 2.432 164 V HA 0.420 4.540 4.120 -0.001 0.000 0.271 164 V C 0.031 176.114 176.094 -0.019 0.000 1.046 164 V CA -0.371 61.917 62.300 -0.020 0.000 0.945 164 V CB 0.238 32.045 31.823 -0.026 0.000 0.992 164 V HN 0.491 nan 8.190 nan 0.000 0.471 165 K N 2.888 123.278 120.400 -0.015 0.000 2.533 165 K HA 0.742 5.061 4.320 -0.001 0.000 0.284 165 K C 0.503 177.096 176.600 -0.011 0.000 1.025 165 K CA -0.375 55.904 56.287 -0.013 0.000 0.900 165 K CB 1.689 34.181 32.500 -0.013 0.000 1.519 165 K HN 0.867 nan 8.250 nan 0.000 0.432 166 G N 0.249 109.043 108.800 -0.010 0.000 2.184 166 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.264 166 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.264 166 G C -0.345 174.550 174.900 -0.008 0.000 0.975 166 G CA 0.473 45.568 45.100 -0.009 0.000 0.642 166 G HN 0.844 nan 8.290 nan 0.000 0.536 167 D N -0.524 119.870 120.400 -0.010 0.000 2.735 167 D HA -0.179 4.461 4.640 -0.001 0.000 0.235 167 D C 0.386 176.681 176.300 -0.008 0.000 1.175 167 D CA 1.420 55.415 54.000 -0.009 0.000 0.683 167 D CB -1.175 39.620 40.800 -0.008 0.000 1.008 167 D HN 0.665 nan 8.370 nan 0.000 0.416 168 N N 1.039 119.734 118.700 -0.009 0.000 2.819 168 N HA 0.085 4.824 4.740 -0.001 0.000 0.284 168 N C -0.103 175.402 175.510 -0.008 0.000 1.196 168 N CA -0.005 53.040 53.050 -0.008 0.000 1.114 168 N CB -0.099 38.383 38.487 -0.008 0.000 1.437 168 N HN 0.349 nan 8.380 nan 0.000 0.518 169 L N 1.457 122.676 121.223 -0.007 0.000 2.397 169 L HA 0.249 4.589 4.340 -0.001 0.000 0.271 169 L C 0.492 177.359 176.870 -0.006 0.000 1.148 169 L CA -0.997 53.839 54.840 -0.007 0.000 0.825 169 L CB 0.896 42.951 42.059 -0.006 0.000 1.117 169 L HN -0.002 nan 8.230 nan 0.000 0.456 170 V N 2.133 122.043 119.914 -0.006 0.000 2.617 170 V HA -0.121 3.998 4.120 -0.001 0.000 0.304 170 V C 0.681 176.773 176.094 -0.004 0.000 1.040 170 V CA 0.116 62.413 62.300 -0.005 0.000 1.149 170 V CB 0.406 32.226 31.823 -0.005 0.000 0.914 170 V HN 0.731 nan 8.190 nan 0.000 0.487 171 D N 3.674 124.072 120.400 -0.004 0.000 2.434 171 D HA -0.022 4.617 4.640 -0.001 0.000 0.252 171 D C 1.167 177.465 176.300 -0.003 0.000 1.185 171 D CA 0.086 54.084 54.000 -0.003 0.000 0.886 171 D CB 0.879 41.677 40.800 -0.003 0.000 1.148 171 D HN 0.595 nan 8.370 nan 0.000 0.483 172 I N 3.519 124.087 120.570 -0.003 0.000 2.248 172 I HA -0.371 3.798 4.170 -0.001 0.000 0.248 172 I C 2.249 178.365 176.117 -0.002 0.000 1.107 172 I CA 1.661 62.960 61.300 -0.003 0.000 1.373 172 I CB 0.052 38.051 38.000 -0.002 0.000 1.055 172 I HN 0.463 nan 8.210 nan 0.000 0.418 173 S N 0.322 116.021 115.700 -0.002 0.000 2.400 173 S HA -0.245 4.225 4.470 -0.001 0.000 0.232 173 S C 1.904 176.503 174.600 -0.002 0.000 1.025 173 S CA 1.177 59.376 58.200 -0.002 0.000 0.993 173 S CB -0.569 62.630 63.200 -0.002 0.000 0.808 173 S HN 0.507 nan 8.310 nan 0.000 0.478 174 K N 0.878 121.277 120.400 -0.002 0.000 2.360 174 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 174 K C 1.614 178.213 176.600 -0.002 0.000 1.046 174 K CA 1.367 57.653 56.287 -0.002 0.000 0.945 174 K CB -0.217 32.281 32.500 -0.002 0.000 0.750 174 K HN 0.609 nan 8.250 nan 0.000 0.464 175 V N -5.093 114.820 119.914 -0.002 0.000 3.432 175 V HA 0.393 4.512 4.120 -0.001 0.000 0.298 175 V C 1.097 177.190 176.094 -0.002 0.000 1.464 175 V CA 0.309 62.608 62.300 -0.002 0.000 1.046 175 V CB 0.754 32.576 31.823 -0.002 0.000 0.887 175 V HN 0.048 nan 8.190 nan 0.000 0.441 176 A N -0.468 122.351 122.820 -0.002 0.000 2.303 176 A HA 0.316 4.635 4.320 -0.001 0.000 0.217 176 A C 1.181 178.765 177.584 -0.001 0.000 1.205 176 A CA 0.929 52.965 52.037 -0.001 0.000 0.875 176 A CB 0.086 19.085 19.000 -0.001 0.000 0.910 176 A HN 0.415 nan 8.150 nan 0.000 0.501 177 D N -0.546 119.853 120.400 -0.001 0.000 2.837 177 D HA 0.325 4.965 4.640 -0.001 0.000 0.340 177 D C 0.616 176.916 176.300 -0.001 0.000 1.451 177 D CA 0.461 54.461 54.000 -0.001 0.000 0.798 177 D CB 0.359 41.158 40.800 -0.001 0.000 1.169 177 D HN 0.166 nan 8.370 nan 0.000 0.449 178 A N 0.136 122.956 122.820 -0.001 0.000 2.233 178 A HA 0.391 4.711 4.320 -0.001 0.000 0.230 178 A C 1.832 179.415 177.584 -0.001 0.000 1.347 178 A CA 0.734 52.770 52.037 -0.001 0.000 1.087 178 A CB -0.334 18.666 19.000 -0.001 0.000 0.871 178 A HN 0.288 nan 8.150 nan 0.000 0.519 179 A N -0.233 122.587 122.820 -0.001 0.000 1.854 179 A HA 0.230 4.549 4.320 -0.001 0.000 0.214 179 A C 1.912 179.496 177.584 -0.000 0.000 1.192 179 A CA 1.445 53.481 52.037 -0.000 0.000 0.611 179 A CB -0.639 18.361 19.000 -0.000 0.000 0.832 179 A HN 0.911 nan 8.150 nan 0.000 0.442 180 G N -0.323 108.477 108.800 -0.000 0.000 3.820 180 G HA2 0.411 4.371 3.960 -0.001 0.000 0.293 180 G HA3 0.411 4.371 3.960 -0.001 0.000 0.293 180 G C 0.014 174.913 174.900 -0.001 0.000 1.152 180 G CA -0.340 44.760 45.100 -0.000 0.000 0.921 180 G HN 0.373 nan 8.290 nan 0.000 0.544 181 K N 0.572 120.972 120.400 -0.001 0.000 2.323 181 K HA 0.515 4.835 4.320 -0.001 0.000 0.259 181 K C -0.856 175.744 176.600 -0.001 0.000 0.947 181 K CA -0.830 55.457 56.287 -0.001 0.000 0.819 181 K CB 2.233 34.732 32.500 -0.001 0.000 1.109 181 K HN -0.017 nan 8.250 nan 0.000 0.429 182 K N 0.899 121.298 120.400 -0.001 0.000 2.316 182 K HA 0.644 4.963 4.320 -0.001 0.000 0.251 182 K C -0.909 175.691 176.600 -0.001 0.000 0.934 182 K CA -0.547 55.740 56.287 -0.000 0.000 0.802 182 K CB 1.987 34.487 32.500 -0.000 0.000 1.171 182 K HN 0.727 nan 8.250 nan 0.000 0.426 183 G N 2.048 110.848 108.800 -0.001 0.000 2.695 183 G HA2 0.455 4.414 3.960 -0.001 0.000 0.290 183 G HA3 0.455 4.414 3.960 -0.001 0.000 0.290 183 G C -1.452 173.448 174.900 -0.001 0.000 1.410 183 G CA -0.881 44.219 45.100 -0.001 0.000 0.844 183 G HN 0.442 nan 8.290 nan 0.000 0.478 184 K N 0.811 121.210 120.400 -0.001 0.000 2.213 184 K HA 0.322 4.641 4.320 -0.001 0.000 0.270 184 K C 1.499 178.099 176.600 -0.001 0.000 1.002 184 K CA -0.660 55.627 56.287 -0.000 0.000 0.868 184 K CB 2.401 34.901 32.500 -0.000 0.000 1.093 184 K HN 0.374 nan 8.250 nan 0.000 0.454 185 V N -0.466 119.448 119.914 -0.001 0.000 2.688 185 V HA -0.242 3.877 4.120 -0.001 0.000 0.256 185 V C 1.560 177.653 176.094 -0.001 0.000 1.084 185 V CA 1.932 64.231 62.300 -0.001 0.000 1.103 185 V CB -0.643 31.179 31.823 -0.000 0.000 0.688 185 V HN 0.862 nan 8.190 nan 0.000 0.480 186 D N 1.876 122.276 120.400 -0.001 0.000 2.350 186 D HA -0.056 4.584 4.640 -0.001 0.000 0.216 186 D C 1.807 178.106 176.300 -0.002 0.000 0.968 186 D CA 1.320 55.319 54.000 -0.001 0.000 0.894 186 D CB -0.027 40.773 40.800 0.000 0.000 0.909 186 D HN 0.600 nan 8.370 nan 0.000 0.520 187 A N 0.549 123.368 122.820 -0.002 0.000 2.172 187 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 187 A C 2.212 179.793 177.584 -0.004 0.000 1.154 187 A CA 1.069 53.104 52.037 -0.003 0.000 0.701 187 A CB -0.750 18.248 19.000 -0.003 0.000 0.789 187 A HN 0.375 nan 8.150 nan 0.000 0.465 188 G N -0.745 108.053 108.800 -0.004 0.000 3.042 188 G HA2 0.346 4.305 3.960 -0.001 0.000 0.212 188 G HA3 0.346 4.305 3.960 -0.001 0.000 0.212 188 G C 0.385 175.280 174.900 -0.008 0.000 1.166 188 G CA -0.241 44.855 45.100 -0.006 0.000 0.767 188 G HN 0.426 nan 8.290 nan 0.000 0.546 189 I N 1.579 122.145 120.570 -0.006 0.000 2.371 189 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 189 I C -0.501 175.612 176.117 -0.007 0.000 1.028 189 I CA -0.411 60.885 61.300 -0.007 0.000 1.345 189 I CB 1.738 39.736 38.000 -0.003 0.000 1.407 189 I HN -0.272 nan 8.210 nan 0.000 0.501 190 V N 6.559 126.466 119.914 -0.011 0.000 2.604 190 V HA 0.324 4.443 4.120 -0.001 0.000 0.305 190 V C 0.064 176.153 176.094 -0.009 0.000 1.043 190 V CA -1.139 61.154 62.300 -0.011 0.000 0.888 190 V CB 1.939 33.752 31.823 -0.017 0.000 0.995 190 V HN 0.542 nan 8.190 nan 0.000 0.429 191 K N 2.544 122.942 120.400 -0.003 0.000 2.412 191 K HA 0.329 4.648 4.320 -0.001 0.000 0.281 191 K C 1.018 177.623 176.600 0.007 0.000 1.027 191 K CA 0.286 56.578 56.287 0.007 0.000 0.989 191 K CB 1.384 33.889 32.500 0.009 0.000 0.935 191 K HN 0.831 nan 8.250 nan 0.000 0.475 192 A N 1.904 124.739 122.820 0.025 0.000 2.072 192 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 192 A C 0.678 178.311 177.584 0.081 0.000 1.156 192 A CA 1.246 53.296 52.037 0.021 0.000 0.701 192 A CB -0.006 18.982 19.000 -0.019 0.000 0.816 192 A HN 0.788 nan 8.150 nan 0.000 0.458 193 S N -3.343 112.411 115.700 0.090 0.000 2.683 193 S HA 0.575 5.044 4.470 -0.001 0.000 0.269 193 S C -0.529 174.075 174.600 0.007 0.000 1.165 193 S CA -0.116 58.120 58.200 0.059 0.000 0.840 193 S CB 0.728 63.983 63.200 0.092 0.000 1.169 193 S HN 1.254 nan 8.310 nan 0.000 0.490 194 A N 1.745 124.549 122.820 -0.027 0.000 3.015 194 A HA 0.673 4.993 4.320 -0.001 0.000 0.293 194 A C 0.682 178.231 177.584 -0.059 0.000 1.572 194 A CA -0.006 52.009 52.037 -0.037 0.000 1.274 194 A CB -1.462 17.515 19.000 -0.039 0.000 1.156 194 A HN 1.360 nan 8.150 nan 0.000 0.562 195 S N 0.973 116.643 115.700 -0.050 0.000 2.647 195 S HA 0.525 4.995 4.470 -0.001 0.000 0.284 195 S C 0.743 175.318 174.600 -0.041 0.000 1.134 195 S CA -0.311 57.850 58.200 -0.065 0.000 1.027 195 S CB 0.992 64.159 63.200 -0.056 0.000 1.180 195 S HN 0.478 nan 8.310 nan 0.000 0.521 196 K N -0.713 119.664 120.400 -0.037 0.000 2.380 196 K HA 0.313 4.633 4.320 -0.001 0.000 0.200 196 K C 1.094 177.686 176.600 -0.013 0.000 1.201 196 K CA 0.423 56.695 56.287 -0.025 0.000 0.916 196 K CB 0.095 32.578 32.500 -0.028 0.000 1.187 196 K HN 0.666 nan 8.250 nan 0.000 0.498 197 G N 0.346 109.140 108.800 -0.009 0.000 2.990 197 G HA2 0.085 4.044 3.960 -0.001 0.000 0.208 197 G HA3 0.085 4.044 3.960 -0.001 0.000 0.208 197 G C -0.360 174.548 174.900 0.013 0.000 1.334 197 G CA -0.309 44.793 45.100 0.002 0.000 1.024 197 G HN -0.067 nan 8.290 nan 0.000 0.574 198 D N 0.061 120.474 120.400 0.021 0.000 2.340 198 D HA 0.078 4.718 4.640 -0.001 0.000 0.220 198 D C 0.306 176.638 176.300 0.053 0.000 1.039 198 D CA 0.585 54.604 54.000 0.032 0.000 0.866 198 D CB 0.774 41.590 40.800 0.027 0.000 0.913 198 D HN 0.377 nan 8.370 nan 0.000 0.523 199 E N 0.253 120.487 120.200 0.057 0.000 2.204 199 E HA 0.216 4.565 4.350 -0.001 0.000 0.276 199 E C -0.653 176.019 176.600 0.121 0.000 0.974 199 E CA -0.833 55.624 56.400 0.095 0.000 0.815 199 E CB 1.723 31.473 29.700 0.083 0.000 1.119 199 E HN -0.097 nan 8.360 nan 0.000 0.393 200 F N 2.571 122.539 119.950 0.030 0.000 2.504 200 F HA 0.054 4.580 4.527 -0.001 0.000 0.369 200 F C 0.647 176.497 175.800 0.083 0.000 1.082 200 F CA 0.258 58.259 58.000 0.002 0.000 1.216 200 F CB 0.577 39.550 39.000 -0.045 0.000 1.108 200 F HN 0.356 nan 8.300 nan 0.000 0.554 201 S N 2.005 117.285 115.700 -0.700 0.000 3.053 201 S HA 0.075 4.545 4.470 -0.001 0.000 0.255 201 S C -0.223 174.059 174.600 -0.531 0.000 0.976 201 S CA -0.541 57.462 58.200 -0.329 0.000 1.159 201 S CB -0.413 62.732 63.200 -0.092 0.000 1.110 201 S HN 0.641 nan 8.310 nan 0.000 0.633 202 D N 1.873 121.512 120.400 -1.267 0.000 2.600 202 D HA 0.314 4.953 4.640 -0.001 0.000 0.226 202 D C -0.997 174.918 176.300 -0.642 0.000 1.119 202 D CA -0.108 53.427 54.000 -0.774 0.000 1.051 202 D CB -0.653 39.771 40.800 -0.626 0.000 1.106 202 D HN 0.266 nan 8.370 nan 0.000 0.491 203 F N -0.213 119.567 119.950 -0.284 0.000 2.440 203 F HA 0.181 4.708 4.527 -0.001 0.000 0.328 203 F C 1.937 177.629 175.800 -0.179 0.000 1.070 203 F CA -0.730 57.193 58.000 -0.127 0.000 1.011 203 F CB 1.767 40.759 39.000 -0.014 0.000 1.226 203 F HN 0.042 nan 8.300 nan 0.000 0.491 204 S N 0.565 116.347 115.700 0.137 0.000 2.523 204 S HA 0.137 4.606 4.470 -0.001 0.000 0.217 204 S C 0.090 174.741 174.600 0.086 0.000 0.996 204 S CA -0.408 57.824 58.200 0.052 0.000 0.921 204 S CB -0.806 62.430 63.200 0.060 0.000 0.829 204 S HN 0.410 nan 8.310 nan 0.000 0.495 205 F N 3.299 123.350 119.950 0.169 0.000 2.443 205 F HA 0.546 5.072 4.527 -0.001 0.000 0.353 205 F C 0.078 175.922 175.800 0.073 0.000 1.101 205 F CA -1.419 56.664 58.000 0.138 0.000 1.226 205 F CB 0.454 39.585 39.000 0.219 0.000 1.140 205 F HN 0.042 nan 8.300 nan 0.000 0.557 206 K N 3.569 124.011 120.400 0.071 0.000 2.284 206 K HA 0.157 4.476 4.320 -0.001 0.000 0.287 206 K C -0.317 176.311 176.600 0.047 0.000 1.081 206 K CA -0.386 55.869 56.287 -0.054 0.000 0.910 206 K CB 0.923 33.418 32.500 -0.008 0.000 1.088 206 K HN 0.890 nan 8.250 nan 0.000 0.478 207 E N 3.616 123.759 120.200 -0.094 0.000 2.603 207 E HA -0.034 4.315 4.350 -0.001 0.000 0.242 207 E C -0.001 176.619 176.600 0.033 0.000 1.083 207 E CA -0.208 56.236 56.400 0.074 0.000 0.950 207 E CB 0.117 29.797 29.700 -0.035 0.000 0.952 207 E HN 0.784 nan 8.360 nan 0.000 0.498 208 G N 4.374 113.199 108.800 0.042 0.000 2.491 208 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.238 208 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.238 208 G C 0.456 175.329 174.900 -0.045 0.000 1.277 208 G CA -0.200 44.891 45.100 -0.015 0.000 0.851 208 G HN 0.777 nan 8.290 nan 0.000 0.573 209 N N -0.505 118.170 118.700 -0.042 0.000 2.269 209 N HA 0.136 4.876 4.740 -0.001 0.000 0.236 209 N C 0.129 175.605 175.510 -0.057 0.000 1.101 209 N CA 0.653 53.674 53.050 -0.047 0.000 1.155 209 N CB -0.740 37.730 38.487 -0.029 0.000 1.526 209 N HN 0.553 nan 8.380 nan 0.000 0.582 210 T N 0.340 114.876 114.554 -0.030 0.000 0.593 210 T HA 0.077 4.427 4.350 -0.001 0.000 0.768 210 T C -0.278 174.408 174.700 -0.023 0.000 0.991 210 T CA 0.336 62.426 62.100 -0.016 0.000 4.047 210 T CB -1.168 67.683 68.868 -0.028 0.000 2.286 210 T HN 0.858 nan 8.240 nan 0.000 0.395 211 A N 3.896 126.720 122.820 0.006 0.000 2.425 211 A HA 0.659 4.978 4.320 -0.001 0.000 0.249 211 A C 0.750 178.348 177.584 0.022 0.000 1.084 211 A CA 0.054 52.098 52.037 0.012 0.000 0.781 211 A CB 0.589 19.605 19.000 0.027 0.000 1.019 211 A HN 0.884 nan 8.150 nan 0.000 0.490 212 T N 1.652 116.225 114.554 0.032 0.000 2.896 212 T HA 0.526 4.875 4.350 -0.001 0.000 0.297 212 T C -0.474 174.273 174.700 0.078 0.000 1.108 212 T CA -0.444 61.694 62.100 0.064 0.000 1.004 212 T CB 1.050 69.979 68.868 0.102 0.000 1.159 212 T HN 0.498 nan 8.240 nan 0.000 0.499 213 L N 1.859 123.135 121.223 0.087 0.000 2.334 213 L HA 0.489 4.828 4.340 -0.001 0.000 0.277 213 L C 0.504 177.419 176.870 0.075 0.000 1.075 213 L CA -0.806 54.081 54.840 0.078 0.000 0.804 213 L CB 0.762 42.868 42.059 0.077 0.000 1.174 213 L HN 0.389 nan 8.230 nan 0.000 0.438 214 K N 2.002 122.444 120.400 0.070 0.000 2.298 214 K HA 0.139 4.458 4.320 -0.001 0.000 0.280 214 K C 1.051 177.693 176.600 0.070 0.000 1.032 214 K CA -0.511 55.814 56.287 0.063 0.000 0.958 214 K CB 1.298 33.836 32.500 0.063 0.000 0.978 214 K HN 0.508 nan 8.250 nan 0.000 0.472 215 I N 3.065 123.667 120.570 0.053 0.000 2.479 215 I HA -0.283 3.887 4.170 -0.001 0.000 0.258 215 I C 1.755 177.979 176.117 0.179 0.000 1.165 215 I CA 1.540 62.897 61.300 0.094 0.000 1.422 215 I CB -0.793 37.239 38.000 0.054 0.000 1.087 215 I HN 0.755 nan 8.210 nan 0.000 0.441 216 A N -0.252 122.665 122.820 0.161 0.000 1.970 216 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 216 A C 1.883 179.597 177.584 0.216 0.000 1.170 216 A CA 1.239 53.416 52.037 0.233 0.000 0.645 216 A CB -0.352 18.748 19.000 0.166 0.000 0.816 216 A HN 0.392 nan 8.150 nan 0.000 0.447 217 D N -0.206 120.280 120.400 0.144 0.000 2.178 217 D HA -0.090 4.550 4.640 -0.001 0.000 0.202 217 D C 1.673 178.040 176.300 0.111 0.000 0.974 217 D CA 0.919 54.986 54.000 0.111 0.000 0.841 217 D CB -0.164 40.686 40.800 0.083 0.000 0.953 217 D HN 0.525 nan 8.370 nan 0.000 0.478 218 I N -0.117 120.527 120.570 0.125 0.000 3.111 218 I HA -0.161 4.008 4.170 -0.001 0.000 0.272 218 I C 1.629 177.834 176.117 0.145 0.000 1.268 218 I CA 0.348 61.713 61.300 0.109 0.000 1.467 218 I CB 0.097 38.125 38.000 0.047 0.000 1.087 218 I HN -0.195 nan 8.210 nan 0.000 0.467 219 F N 0.009 119.952 119.950 -0.012 0.000 2.387 219 F HA 0.018 4.544 4.527 -0.001 0.000 0.294 219 F C 1.922 177.677 175.800 -0.075 0.000 1.093 219 F CA 1.150 59.091 58.000 -0.099 0.000 1.420 219 F CB -0.116 38.758 39.000 -0.211 0.000 1.086 219 F HN -0.167 nan 8.300 nan 0.000 0.531 220 V N 0.091 119.986 119.914 -0.031 0.000 2.649 220 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 220 V C 2.244 178.276 176.094 -0.104 0.000 1.054 220 V CA 1.692 63.927 62.300 -0.109 0.000 1.073 220 V CB -0.685 31.141 31.823 0.004 0.000 0.699 220 V HN 0.353 nan 8.190 nan 0.000 0.463 221 Q N -0.039 119.740 119.800 -0.034 0.000 2.364 221 Q HA -0.183 4.156 4.340 -0.001 0.000 0.207 221 Q C 1.869 177.823 176.000 -0.076 0.000 0.970 221 Q CA 1.441 57.235 55.803 -0.015 0.000 0.888 221 Q CB 0.188 28.970 28.738 0.073 0.000 0.951 221 Q HN 0.756 nan 8.270 nan 0.000 0.469 222 E N -0.763 119.362 120.200 -0.126 0.000 2.399 222 E HA 0.124 4.474 4.350 -0.001 0.000 0.205 222 E C -0.201 176.255 176.600 -0.238 0.000 0.906 222 E CA 0.241 56.539 56.400 -0.169 0.000 0.998 222 E CB 0.820 30.456 29.700 -0.106 0.000 1.002 222 E HN -0.048 nan 8.360 nan 0.000 0.501 223 K N 1.376 121.555 120.400 -0.370 0.000 2.832 223 K HA 0.231 4.550 4.320 -0.001 0.000 0.243 223 K C -0.161 176.189 176.600 -0.416 0.000 1.117 223 K CA -0.400 55.636 56.287 -0.419 0.000 1.068 223 K CB 1.715 33.871 32.500 -0.572 0.000 1.286 223 K HN 0.098 nan 8.250 nan 0.000 0.553 224 G N 0.000 108.661 108.800 -0.232 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925