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 1jgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.765 174.900 -0.226 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 2 S N 0.931 116.445 115.700 -0.310 0.000 2.610 2 S HA 0.752 5.213 4.470 -0.015 0.000 0.273 2 S C -0.744 173.557 174.600 -0.498 0.000 1.274 2 S CA -0.384 57.669 58.200 -0.245 0.000 1.023 2 S CB 0.686 63.814 63.200 -0.120 0.000 0.962 2 S HN 0.496 nan 8.310 nan 0.000 0.523 3 H N -0.026 119.056 119.070 0.020 0.000 2.977 3 H HA 0.623 5.170 4.556 -0.015 0.000 0.350 3 H C -0.664 174.698 175.328 0.056 0.000 1.238 3 H CA -0.682 55.385 56.048 0.031 0.000 1.124 3 H CB 1.895 31.667 29.762 0.017 0.000 1.866 3 H HN 0.703 nan 8.280 nan 0.000 0.550 4 S N 0.627 116.457 115.700 0.217 0.000 2.618 4 S HA 0.663 5.125 4.470 -0.015 0.000 0.277 4 S C -0.779 173.927 174.600 0.177 0.000 1.138 4 S CA -0.943 57.361 58.200 0.173 0.000 0.844 4 S CB 2.895 66.169 63.200 0.124 0.000 1.127 4 S HN 0.609 nan 8.310 nan 0.000 0.474 5 M N 1.819 121.521 119.600 0.170 0.000 2.326 5 M HA 0.619 5.090 4.480 -0.015 0.000 0.292 5 M C -1.756 174.587 176.300 0.071 0.000 1.081 5 M CA -0.354 55.045 55.300 0.164 0.000 0.919 5 M CB 1.679 34.414 32.600 0.225 0.000 1.634 5 M HN 0.792 nan 8.290 nan 0.000 0.451 6 R N 3.468 123.938 120.500 -0.049 0.000 2.621 6 R HA 0.441 4.772 4.340 -0.015 0.000 0.284 6 R C -2.133 173.816 176.300 -0.584 0.000 0.998 6 R CA -0.600 55.302 56.100 -0.330 0.000 0.895 6 R CB 2.003 32.034 30.300 -0.448 0.000 1.195 6 R HN 0.700 nan 8.270 nan 0.000 0.450 7 Y N 1.753 121.708 120.300 -0.575 0.000 2.335 7 Y HA 0.451 4.993 4.550 -0.014 0.000 0.338 7 Y C -0.184 175.230 175.900 -0.810 0.000 0.977 7 Y CA -0.502 57.232 58.100 -0.609 0.000 1.114 7 Y CB 1.295 39.294 38.460 -0.769 0.000 1.182 7 Y HN 0.373 nan 8.280 nan 0.000 0.463 8 F N 2.316 122.103 119.950 -0.272 0.000 2.480 8 F HA 0.550 5.069 4.527 -0.014 0.000 0.329 8 F C -0.392 175.160 175.800 -0.412 0.000 1.091 8 F CA -0.791 57.098 58.000 -0.185 0.000 0.972 8 F CB 1.289 40.268 39.000 -0.035 0.000 1.150 8 F HN 0.477 nan 8.300 nan 0.000 0.467 9 H N -0.537 118.646 119.070 0.188 0.000 2.806 9 H HA 0.641 5.189 4.556 -0.013 0.000 0.367 9 H C -1.053 174.356 175.328 0.134 0.000 1.136 9 H CA -1.096 55.017 56.048 0.107 0.000 1.178 9 H CB 2.007 31.924 29.762 0.258 0.000 1.718 9 H HN 0.431 nan 8.280 nan 0.000 0.540 10 T N 1.927 116.574 114.554 0.156 0.000 2.937 10 T HA 0.467 4.808 4.350 -0.015 0.000 0.297 10 T C -0.569 174.267 174.700 0.227 0.000 0.991 10 T CA -0.767 61.439 62.100 0.176 0.000 0.990 10 T CB 1.113 70.035 68.868 0.091 0.000 0.991 10 T HN 0.523 nan 8.240 nan 0.000 0.440 11 S N 2.071 117.958 115.700 0.311 0.000 2.472 11 S HA 0.716 5.177 4.470 -0.015 0.000 0.303 11 S C -0.427 174.301 174.600 0.212 0.000 1.099 11 S CA -0.688 57.706 58.200 0.323 0.000 1.077 11 S CB 1.314 64.720 63.200 0.343 0.000 1.031 11 S HN 0.521 nan 8.310 nan 0.000 0.487 12 V N 3.305 123.322 119.914 0.172 0.000 2.483 12 V HA 0.449 4.560 4.120 -0.015 0.000 0.297 12 V C 0.214 176.376 176.094 0.114 0.000 1.027 12 V CA -0.917 61.456 62.300 0.122 0.000 0.855 12 V CB 1.672 33.542 31.823 0.078 0.000 0.995 12 V HN 0.976 nan 8.190 nan 0.000 0.424 13 S N 5.593 121.365 115.700 0.120 0.000 2.592 13 S HA 0.598 5.059 4.470 -0.015 0.000 0.271 13 S C -0.096 174.547 174.600 0.072 0.000 1.326 13 S CA -0.713 57.553 58.200 0.108 0.000 1.024 13 S CB 0.955 64.241 63.200 0.144 0.000 0.921 13 S HN 0.620 nan 8.310 nan 0.000 0.527 14 R N 1.974 122.511 120.500 0.062 0.000 2.734 14 R HA 0.372 4.703 4.340 -0.015 0.000 0.268 14 R C -3.082 173.242 176.300 0.039 0.000 1.785 14 R CA -1.853 54.271 56.100 0.041 0.000 1.461 14 R CB 0.986 31.308 30.300 0.036 0.000 1.308 14 R HN 0.584 nan 8.270 nan 0.000 0.586 15 P HA 0.033 nan 4.420 nan 0.000 0.267 15 P C 0.747 178.063 177.300 0.026 0.000 1.205 15 P CA 0.768 63.890 63.100 0.038 0.000 0.765 15 P CB 0.832 32.558 31.700 0.043 0.000 0.828 16 G N 3.646 112.460 108.800 0.024 0.000 2.162 16 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.260 16 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.260 16 G C 0.585 175.495 174.900 0.016 0.000 0.976 16 G CA -0.074 45.037 45.100 0.018 0.000 0.655 16 G HN 0.609 nan 8.290 nan 0.000 0.533 17 R N -0.684 119.828 120.500 0.020 0.000 2.599 17 R HA 0.488 4.819 4.340 -0.015 0.000 0.451 17 R C 1.078 177.392 176.300 0.023 0.000 0.988 17 R CA 0.450 56.561 56.100 0.018 0.000 1.085 17 R CB 0.694 31.004 30.300 0.017 0.000 1.452 17 R HN 1.560 nan 8.270 nan 0.000 0.596 18 G N 1.063 109.878 108.800 0.025 0.000 2.615 18 G HA2 -0.238 3.714 3.960 -0.015 0.000 0.218 18 G HA3 -0.238 3.714 3.960 -0.015 0.000 0.218 18 G C -0.623 174.299 174.900 0.037 0.000 1.339 18 G CA -0.752 44.365 45.100 0.028 0.000 0.884 18 G HN 0.203 nan 8.290 nan 0.000 0.559 19 E N 1.079 121.305 120.200 0.043 0.000 2.369 19 E HA 0.359 4.700 4.350 -0.015 0.000 0.255 19 E C -2.227 174.416 176.600 0.072 0.000 1.172 19 E CA -1.342 55.090 56.400 0.052 0.000 0.932 19 E CB 0.413 30.143 29.700 0.051 0.000 1.040 19 E HN 0.217 nan 8.360 nan 0.000 0.454 20 P HA -0.042 nan 4.420 nan 0.000 0.262 20 P C -0.538 176.852 177.300 0.150 0.000 1.182 20 P CA 0.265 63.434 63.100 0.116 0.000 0.761 20 P CB 0.384 32.160 31.700 0.128 0.000 0.795 21 R N 3.666 124.251 120.500 0.142 0.000 2.489 21 R HA 0.287 4.619 4.340 -0.015 0.000 0.287 21 R C -1.228 175.226 176.300 0.256 0.000 1.053 21 R CA 0.266 56.460 56.100 0.157 0.000 1.036 21 R CB -0.598 29.759 30.300 0.096 0.000 0.966 21 R HN 0.325 nan 8.270 nan 0.000 0.432 22 F N 6.370 126.399 119.950 0.132 0.000 2.477 22 F HA 0.551 5.070 4.527 -0.013 0.000 0.335 22 F C -1.231 174.701 175.800 0.220 0.000 1.130 22 F CA -1.136 56.974 58.000 0.184 0.000 0.948 22 F CB 0.902 40.036 39.000 0.223 0.000 1.154 22 F HN 0.414 nan 8.300 nan 0.000 0.439 23 I N 5.173 125.462 120.570 -0.467 0.000 2.533 23 I HA 0.403 4.564 4.170 -0.015 0.000 0.290 23 I C -0.661 175.140 176.117 -0.526 0.000 1.056 23 I CA -0.634 60.444 61.300 -0.370 0.000 1.057 23 I CB 2.441 40.358 38.000 -0.139 0.000 1.240 23 I HN 0.585 nan 8.210 nan 0.000 0.423 24 T N 5.994 120.308 114.554 -0.401 0.000 2.912 24 T HA 0.756 5.097 4.350 -0.015 0.000 0.299 24 T C -1.166 173.464 174.700 -0.116 0.000 1.052 24 T CA -0.489 61.431 62.100 -0.301 0.000 0.996 24 T CB 1.463 70.124 68.868 -0.345 0.000 1.070 24 T HN 0.453 nan 8.240 nan 0.000 0.465 25 V N 1.387 121.262 119.914 -0.064 0.000 2.962 25 V HA 1.053 5.164 4.120 -0.015 0.000 0.313 25 V C 0.130 176.219 176.094 -0.009 0.000 1.099 25 V CA -0.744 61.524 62.300 -0.053 0.000 0.971 25 V CB 1.671 33.467 31.823 -0.045 0.000 1.028 25 V HN 1.150 nan 8.190 nan 0.000 0.430 26 G N 1.119 109.765 108.800 -0.258 0.000 2.452 26 G HA2 0.726 4.677 3.960 -0.015 0.000 0.324 26 G HA3 0.726 4.677 3.960 -0.015 0.000 0.324 26 G C -2.023 172.752 174.900 -0.210 0.000 1.214 26 G CA -0.666 44.188 45.100 -0.409 0.000 0.947 26 G HN 0.685 nan 8.290 nan 0.000 0.478 27 Y N -0.023 120.450 120.300 0.288 0.000 2.512 27 Y HA 0.549 5.089 4.550 -0.016 0.000 0.348 27 Y C -0.186 175.982 175.900 0.447 0.000 0.990 27 Y CA -0.780 57.621 58.100 0.502 0.000 1.033 27 Y CB 2.945 41.635 38.460 0.382 0.000 1.259 27 Y HN 0.386 nan 8.280 nan 0.000 0.461 28 V N 3.879 124.092 119.914 0.498 0.000 2.448 28 V HA 0.312 4.423 4.120 -0.015 0.000 0.295 28 V C -0.313 175.993 176.094 0.353 0.000 1.025 28 V CA -0.763 61.688 62.300 0.251 0.000 0.859 28 V CB 1.101 32.915 31.823 -0.015 0.000 0.988 28 V HN 0.981 nan 8.190 nan 0.000 0.431 29 D N 3.269 123.846 120.400 0.294 0.000 3.574 29 D HA -0.237 4.395 4.640 -0.015 0.000 0.153 29 D C 0.531 177.020 176.300 0.315 0.000 0.965 29 D CA 1.794 55.955 54.000 0.268 0.000 1.047 29 D CB -0.292 40.698 40.800 0.316 0.000 0.492 29 D HN 0.721 nan 8.370 nan 0.000 0.492 30 D N 0.502 121.113 120.400 0.352 0.000 2.358 30 D HA 0.129 4.761 4.640 -0.015 0.000 0.224 30 D C -0.237 176.532 176.300 0.780 0.000 1.123 30 D CA 0.411 54.667 54.000 0.426 0.000 0.833 30 D CB 0.096 41.016 40.800 0.201 0.000 0.946 30 D HN 0.044 nan 8.370 nan 0.000 0.505 31 T N 1.503 116.523 114.554 0.776 0.000 2.758 31 T HA 0.278 4.620 4.350 -0.015 0.000 0.285 31 T C 0.048 175.043 174.700 0.491 0.000 0.981 31 T CA -0.635 61.844 62.100 0.631 0.000 0.965 31 T CB 1.631 70.832 68.868 0.555 0.000 0.927 31 T HN -0.014 nan 8.240 nan 0.000 0.448 32 L N 5.309 126.624 121.223 0.153 0.000 2.410 32 L HA 0.373 4.704 4.340 -0.015 0.000 0.273 32 L C 0.299 177.135 176.870 -0.056 0.000 1.152 32 L CA 0.316 54.916 54.840 -0.400 0.000 0.855 32 L CB -0.161 41.642 42.059 -0.427 0.000 1.129 32 L HN 0.729 nan 8.230 nan 0.000 0.463 33 F N 4.902 124.677 119.950 -0.291 0.000 2.819 33 F HA 0.512 5.029 4.527 -0.017 0.000 0.325 33 F C -0.261 175.419 175.800 -0.200 0.000 1.041 33 F CA -0.039 57.763 58.000 -0.330 0.000 1.184 33 F CB -0.366 38.336 39.000 -0.498 0.000 1.019 33 F HN 0.231 nan 8.300 nan 0.000 0.590 34 V N 0.604 120.115 119.914 -0.672 0.000 3.114 34 V HA 0.928 5.039 4.120 -0.015 0.000 0.308 34 V C -1.169 174.784 176.094 -0.235 0.000 1.168 34 V CA -1.153 60.931 62.300 -0.361 0.000 1.015 34 V CB 1.993 33.602 31.823 -0.357 0.000 1.050 34 V HN 0.568 nan 8.190 nan 0.000 0.433 35 R N 1.978 122.434 120.500 -0.074 0.000 2.668 35 R HA 0.857 5.188 4.340 -0.015 0.000 0.272 35 R C -1.852 174.503 176.300 0.090 0.000 1.019 35 R CA -0.591 55.487 56.100 -0.038 0.000 0.894 35 R CB 1.575 31.823 30.300 -0.087 0.000 1.228 35 R HN 1.083 nan 8.270 nan 0.000 0.460 36 F N 1.508 121.413 119.950 -0.074 0.000 2.574 36 F HA 0.565 5.083 4.527 -0.014 0.000 0.313 36 F C -1.704 174.057 175.800 -0.066 0.000 1.130 36 F CA -0.720 57.267 58.000 -0.022 0.000 0.936 36 F CB 2.395 41.427 39.000 0.054 0.000 1.219 36 F HN 0.724 nan 8.300 nan 0.000 0.445 37 D N 2.787 122.892 120.400 -0.491 0.000 2.696 37 D HA 0.193 4.824 4.640 -0.015 0.000 0.251 37 D C 0.424 176.473 176.300 -0.417 0.000 1.188 37 D CA -0.067 53.767 54.000 -0.278 0.000 0.876 37 D CB 2.201 42.886 40.800 -0.191 0.000 1.334 37 D HN 0.549 nan 8.370 nan 0.000 0.540 38 S N 2.334 118.007 115.700 -0.045 0.000 2.507 38 S HA -0.169 4.293 4.470 -0.015 0.000 0.235 38 S C 1.108 175.694 174.600 -0.023 0.000 0.988 38 S CA 0.570 58.805 58.200 0.058 0.000 0.944 38 S CB 0.101 63.518 63.200 0.362 0.000 0.762 38 S HN 0.434 nan 8.310 nan 0.000 0.526 39 D N 1.792 122.163 120.400 -0.049 0.000 2.325 39 D HA 0.401 5.032 4.640 -0.015 0.000 0.225 39 D C 0.504 176.756 176.300 -0.079 0.000 1.096 39 D CA 0.014 53.990 54.000 -0.039 0.000 0.844 39 D CB -0.002 40.786 40.800 -0.020 0.000 0.925 39 D HN 0.545 nan 8.370 nan 0.000 0.513 40 A N -0.024 122.711 122.820 -0.142 0.000 2.287 40 A HA 0.673 4.985 4.320 -0.015 0.000 0.273 40 A C 0.294 177.814 177.584 -0.106 0.000 1.091 40 A CA -0.201 51.749 52.037 -0.146 0.000 0.817 40 A CB 0.588 19.451 19.000 -0.227 0.000 1.069 40 A HN 0.276 nan 8.150 nan 0.000 0.492 41 A N 0.998 123.767 122.820 -0.084 0.000 2.395 41 A HA 0.500 4.811 4.320 -0.015 0.000 0.286 41 A C 0.855 178.404 177.584 -0.059 0.000 1.193 41 A CA 0.748 52.751 52.037 -0.058 0.000 0.852 41 A CB -0.889 18.082 19.000 -0.047 0.000 1.118 41 A HN 2.427 nan 8.150 nan 0.000 0.524 42 S N 2.360 118.035 115.700 -0.041 0.000 3.667 42 S HA -0.078 4.383 4.470 -0.015 0.000 0.405 42 S C -2.072 172.502 174.600 -0.043 0.000 0.913 42 S CA -0.104 58.083 58.200 -0.022 0.000 1.288 42 S CB -1.425 61.767 63.200 -0.012 0.000 0.905 42 S HN 0.691 nan 8.310 nan 0.000 0.550 43 P HA 0.098 nan 4.420 nan 0.000 0.261 43 P C 0.249 177.519 177.300 -0.050 0.000 1.158 43 P CA 0.790 63.744 63.100 -0.244 0.000 0.758 43 P CB 0.312 31.786 31.700 -0.376 0.000 0.763 44 R N 1.759 122.204 120.500 -0.092 0.000 2.740 44 R HA 0.291 4.622 4.340 -0.015 0.000 0.273 44 R C -0.381 176.067 176.300 0.246 0.000 0.998 44 R CA -0.986 55.218 56.100 0.173 0.000 0.900 44 R CB 2.135 32.484 30.300 0.081 0.000 1.223 44 R HN 0.460 nan 8.270 nan 0.000 0.466 45 E N 1.983 122.453 120.200 0.451 0.000 2.338 45 E HA 0.055 4.396 4.350 -0.015 0.000 0.272 45 E C -0.909 175.824 176.600 0.221 0.000 1.029 45 E CA 0.098 56.751 56.400 0.422 0.000 0.872 45 E CB 0.817 30.791 29.700 0.456 0.000 1.015 45 E HN 0.353 nan 8.360 nan 0.000 0.417 46 E N 4.949 125.192 120.200 0.072 0.000 2.256 46 E HA 0.380 4.721 4.350 -0.015 0.000 0.267 46 E C -2.373 174.150 176.600 -0.128 0.000 0.892 46 E CA -2.381 53.918 56.400 -0.168 0.000 0.775 46 E CB 1.812 31.410 29.700 -0.168 0.000 1.207 46 E HN 0.435 nan 8.360 nan 0.000 0.420 47 P HA 0.150 nan 4.420 nan 0.000 0.274 47 P C -0.184 177.029 177.300 -0.145 0.000 1.231 47 P CA -0.361 62.678 63.100 -0.102 0.000 0.790 47 P CB 1.021 32.611 31.700 -0.183 0.000 0.951 48 R N 0.236 120.645 120.500 -0.151 0.000 2.549 48 R HA 0.499 4.830 4.340 -0.015 0.000 0.361 48 R C -0.111 176.067 176.300 -0.202 0.000 0.969 48 R CA -0.248 55.753 56.100 -0.166 0.000 1.158 48 R CB 0.694 30.898 30.300 -0.161 0.000 1.456 48 R HN 0.584 nan 8.270 nan 0.000 0.540 49 A N 1.077 123.702 122.820 -0.325 0.000 2.486 49 A HA 0.597 4.908 4.320 -0.015 0.000 0.300 49 A C -2.176 175.070 177.584 -0.563 0.000 1.048 49 A CA -1.162 50.562 52.037 -0.522 0.000 0.696 49 A CB 1.946 20.361 19.000 -0.976 0.000 1.278 49 A HN -0.184 nan 8.150 nan 0.000 0.405 50 P HA -0.116 nan 4.420 nan 0.000 0.217 50 P C 1.212 178.449 177.300 -0.104 0.000 1.150 50 P CA 1.335 64.335 63.100 -0.168 0.000 0.832 50 P CB -0.140 31.546 31.700 -0.024 0.000 0.787 51 W N -0.740 120.586 121.300 0.043 0.000 2.825 51 W HA 0.127 4.776 4.660 -0.017 0.000 0.243 51 W C 1.153 177.715 176.519 0.072 0.000 1.293 51 W CA -0.291 57.081 57.345 0.044 0.000 1.403 51 W CB -1.162 28.308 29.460 0.017 0.000 1.134 51 W HN -0.113 nan 8.180 nan 0.000 0.666 52 I N 1.347 121.837 120.570 -0.133 0.000 3.645 52 I HA 0.013 4.174 4.170 -0.015 0.000 0.300 52 I C 2.094 178.351 176.117 0.232 0.000 1.260 52 I CA 0.738 62.060 61.300 0.036 0.000 1.365 52 I CB -0.143 37.802 38.000 -0.092 0.000 1.077 52 I HN -0.179 nan 8.210 nan 0.000 0.439 53 E N 0.421 120.710 120.200 0.147 0.000 2.204 53 E HA -0.281 4.060 4.350 -0.015 0.000 0.195 53 E C 1.814 178.555 176.600 0.235 0.000 0.990 53 E CA 1.275 57.783 56.400 0.181 0.000 0.821 53 E CB -0.175 29.541 29.700 0.026 0.000 0.750 53 E HN 0.690 nan 8.360 nan 0.000 0.477 54 Q N 1.039 120.951 119.800 0.188 0.000 2.437 54 Q HA -0.055 4.277 4.340 -0.015 0.000 0.210 54 Q C 0.128 176.238 176.000 0.184 0.000 0.972 54 Q CA 0.553 56.456 55.803 0.167 0.000 0.903 54 Q CB 0.024 28.844 28.738 0.138 0.000 0.967 54 Q HN 0.045 nan 8.270 nan 0.000 0.486 55 E N 1.840 122.143 120.200 0.173 0.000 2.413 55 E HA 0.148 4.490 4.350 -0.015 0.000 0.263 55 E C 0.318 177.051 176.600 0.222 0.000 1.015 55 E CA 0.570 56.969 56.400 -0.001 0.000 0.916 55 E CB 0.641 29.889 29.700 -0.753 0.000 0.947 55 E HN 0.374 nan 8.360 nan 0.000 0.440 56 G N 2.786 111.703 108.800 0.196 0.000 2.653 56 G HA2 0.109 4.061 3.960 -0.015 0.000 0.265 56 G HA3 0.109 4.061 3.960 -0.015 0.000 0.265 56 G C -1.344 173.787 174.900 0.385 0.000 1.237 56 G CA -0.788 44.474 45.100 0.270 0.000 0.946 56 G HN 0.330 nan 8.290 nan 0.000 0.522 57 P HA -0.100 nan 4.420 nan 0.000 0.217 57 P C 1.170 178.639 177.300 0.281 0.000 1.150 57 P CA 1.281 64.588 63.100 0.345 0.000 0.832 57 P CB 0.260 32.088 31.700 0.213 0.000 0.787 58 E N -1.089 119.235 120.200 0.207 0.000 2.110 58 E HA -0.210 4.132 4.350 -0.015 0.000 0.193 58 E C 2.180 178.848 176.600 0.113 0.000 0.988 58 E CA 0.872 57.360 56.400 0.147 0.000 0.804 58 E CB -0.630 29.146 29.700 0.128 0.000 0.745 58 E HN 0.320 nan 8.360 nan 0.000 0.458 59 Y N 0.147 120.428 120.300 -0.032 0.000 2.114 59 Y HA -0.271 4.271 4.550 -0.014 0.000 0.284 59 Y C 1.787 177.520 175.900 -0.278 0.000 1.143 59 Y CA 1.814 59.777 58.100 -0.228 0.000 1.135 59 Y CB -0.436 37.798 38.460 -0.376 0.000 0.980 59 Y HN 0.039 nan 8.280 nan 0.000 0.499 60 W N 0.894 122.384 121.300 0.316 0.000 2.363 60 W HA -0.186 4.465 4.660 -0.014 0.000 0.296 60 W C 2.109 178.658 176.519 0.050 0.000 1.212 60 W CA 0.995 58.448 57.345 0.179 0.000 1.260 60 W CB -0.359 29.218 29.460 0.195 0.000 1.131 60 W HN 0.103 nan 8.180 nan 0.000 0.530 61 D N -0.311 120.228 120.400 0.232 0.000 2.117 61 D HA -0.159 4.472 4.640 -0.015 0.000 0.198 61 D C 2.028 178.343 176.300 0.025 0.000 0.982 61 D CA 1.257 55.333 54.000 0.127 0.000 0.828 61 D CB -0.545 40.316 40.800 0.102 0.000 0.967 61 D HN 0.157 nan 8.370 nan 0.000 0.464 62 R N 0.805 121.271 120.500 -0.057 0.000 2.075 62 R HA -0.111 4.220 4.340 -0.015 0.000 0.232 62 R C 1.883 178.064 176.300 -0.198 0.000 1.126 62 R CA 1.035 57.051 56.100 -0.140 0.000 0.963 62 R CB 0.139 30.320 30.300 -0.198 0.000 0.858 62 R HN 0.029 nan 8.270 nan 0.000 0.435 63 E N -0.040 119.992 120.200 -0.280 0.000 2.058 63 E HA -0.168 4.174 4.350 -0.015 0.000 0.194 63 E C 1.964 178.495 176.600 -0.114 0.000 0.997 63 E CA 1.958 58.200 56.400 -0.264 0.000 0.801 63 E CB -0.401 29.122 29.700 -0.295 0.000 0.746 63 E HN 0.388 nan 8.360 nan 0.000 0.450 64 T N 1.543 116.110 114.554 0.023 0.000 2.746 64 T HA -0.198 4.143 4.350 -0.015 0.000 0.267 64 T C 1.919 176.591 174.700 -0.048 0.000 1.039 64 T CA 1.578 63.727 62.100 0.080 0.000 1.142 64 T CB -0.172 68.823 68.868 0.213 0.000 0.866 64 T HN 0.255 nan 8.240 nan 0.000 0.444 65 Q N 0.400 120.170 119.800 -0.050 0.000 2.061 65 Q HA -0.115 4.216 4.340 -0.015 0.000 0.204 65 Q C 2.315 178.226 176.000 -0.148 0.000 0.984 65 Q CA 1.504 57.260 55.803 -0.078 0.000 0.846 65 Q CB -0.323 28.375 28.738 -0.066 0.000 0.902 65 Q HN 0.531 nan 8.270 nan 0.000 0.421 66 I N 0.211 120.675 120.570 -0.177 0.000 2.226 66 I HA -0.361 3.801 4.170 -0.015 0.000 0.245 66 I C 2.556 178.523 176.117 -0.250 0.000 1.100 66 I CA 0.862 62.040 61.300 -0.203 0.000 1.374 66 I CB -0.317 37.556 38.000 -0.213 0.000 1.057 66 I HN 0.403 nan 8.210 nan 0.000 0.413 67 C N 0.778 119.871 119.300 -0.344 0.000 2.432 67 C HA -0.160 4.291 4.460 -0.015 0.000 0.277 67 C C 2.753 177.338 174.990 -0.675 0.000 1.249 67 C CA 0.880 59.556 59.018 -0.570 0.000 1.725 67 C CB -0.948 26.028 27.740 -1.273 0.000 2.028 67 C HN 0.426 nan 8.230 nan 0.000 0.477 68 K N 0.993 121.087 120.400 -0.510 0.000 2.097 68 K HA -0.092 4.220 4.320 -0.015 0.000 0.206 68 K C 2.216 178.664 176.600 -0.253 0.000 1.049 68 K CA 1.517 57.655 56.287 -0.248 0.000 0.933 68 K CB -0.285 32.191 32.500 -0.041 0.000 0.717 68 K HN 0.495 nan 8.250 nan 0.000 0.442 69 A N 1.606 124.280 122.820 -0.243 0.000 1.930 69 A HA -0.192 4.120 4.320 -0.015 0.000 0.217 69 A C 2.036 179.455 177.584 -0.274 0.000 1.175 69 A CA 1.673 53.585 52.037 -0.209 0.000 0.627 69 A CB -0.260 18.639 19.000 -0.169 0.000 0.815 69 A HN 0.145 nan 8.150 nan 0.000 0.443 70 K N 0.207 120.385 120.400 -0.369 0.000 2.057 70 K HA 0.082 4.393 4.320 -0.015 0.000 0.206 70 K C 1.985 178.162 176.600 -0.705 0.000 1.050 70 K CA 1.497 57.528 56.287 -0.427 0.000 0.935 70 K CB -0.503 31.800 32.500 -0.328 0.000 0.715 70 K HN 0.273 nan 8.250 nan 0.000 0.439 71 A N 0.768 122.925 122.820 -1.105 0.000 1.908 71 A HA -0.216 4.096 4.320 -0.015 0.000 0.218 71 A C 2.075 179.438 177.584 -0.369 0.000 1.181 71 A CA 1.690 53.142 52.037 -0.975 0.000 0.627 71 A CB -0.601 18.060 19.000 -0.566 0.000 0.818 71 A HN 0.418 nan 8.150 nan 0.000 0.445 72 Q N -0.528 119.112 119.800 -0.268 0.000 2.123 72 Q HA -0.115 4.216 4.340 -0.015 0.000 0.199 72 Q C 2.365 178.285 176.000 -0.132 0.000 0.966 72 Q CA 2.122 57.836 55.803 -0.148 0.000 0.845 72 Q CB -1.006 27.664 28.738 -0.113 0.000 0.907 72 Q HN 0.889 nan 8.270 nan 0.000 0.439 73 T N -1.339 113.120 114.554 -0.159 0.000 2.942 73 T HA -0.082 4.260 4.350 -0.015 0.000 0.265 73 T C 1.276 175.923 174.700 -0.090 0.000 1.062 73 T CA 1.089 63.120 62.100 -0.114 0.000 1.139 73 T CB -0.114 68.686 68.868 -0.115 0.000 0.883 73 T HN -0.033 nan 8.240 nan 0.000 0.468 74 D N 1.485 121.820 120.400 -0.108 0.000 2.149 74 D HA -0.048 4.584 4.640 -0.015 0.000 0.198 74 D C 2.423 178.714 176.300 -0.015 0.000 0.990 74 D CA 0.858 54.839 54.000 -0.032 0.000 0.839 74 D CB -0.209 40.595 40.800 0.007 0.000 0.948 74 D HN 0.448 nan 8.370 nan 0.000 0.460 75 R N 0.454 120.934 120.500 -0.035 0.000 2.081 75 R HA -0.068 4.263 4.340 -0.015 0.000 0.235 75 R C 2.130 178.409 176.300 -0.035 0.000 1.131 75 R CA 0.891 56.983 56.100 -0.014 0.000 0.960 75 R CB -0.157 30.132 30.300 -0.018 0.000 0.856 75 R HN 0.368 nan 8.270 nan 0.000 0.436 76 E N 0.521 120.687 120.200 -0.055 0.000 2.072 76 E HA -0.163 4.179 4.350 -0.015 0.000 0.191 76 E C 1.454 177.994 176.600 -0.100 0.000 0.985 76 E CA 1.077 57.434 56.400 -0.072 0.000 0.801 76 E CB -0.009 29.648 29.700 -0.071 0.000 0.750 76 E HN 0.318 nan 8.360 nan 0.000 0.452 77 D N 0.879 121.224 120.400 -0.091 0.000 2.144 77 D HA -0.117 4.514 4.640 -0.015 0.000 0.200 77 D C 2.113 178.301 176.300 -0.186 0.000 0.978 77 D CA 0.679 54.598 54.000 -0.134 0.000 0.833 77 D CB -0.227 40.522 40.800 -0.085 0.000 0.961 77 D HN 0.141 nan 8.370 nan 0.000 0.470 78 L N 0.413 121.578 121.223 -0.097 0.000 2.083 78 L HA -0.138 4.193 4.340 -0.015 0.000 0.209 78 L C 2.615 179.417 176.870 -0.113 0.000 1.083 78 L CA 1.089 55.891 54.840 -0.063 0.000 0.752 78 L CB -0.159 41.934 42.059 0.057 0.000 0.899 78 L HN -0.047 nan 8.230 nan 0.000 0.433 79 R N -0.900 119.535 120.500 -0.108 0.000 2.075 79 R HA -0.118 4.213 4.340 -0.015 0.000 0.232 79 R C 2.283 178.456 176.300 -0.211 0.000 1.126 79 R CA 1.831 57.860 56.100 -0.118 0.000 0.963 79 R CB -0.582 29.663 30.300 -0.091 0.000 0.858 79 R HN 0.319 nan 8.270 nan 0.000 0.435 80 T N 1.777 116.157 114.554 -0.290 0.000 2.708 80 T HA -0.110 4.232 4.350 -0.015 0.000 0.266 80 T C 1.907 176.220 174.700 -0.645 0.000 1.037 80 T CA 1.122 62.926 62.100 -0.495 0.000 1.146 80 T CB -0.180 68.378 68.868 -0.516 0.000 0.865 80 T HN 0.116 nan 8.240 nan 0.000 0.435 81 L N 0.215 121.115 121.223 -0.537 0.000 2.042 81 L HA -0.080 4.252 4.340 -0.015 0.000 0.210 81 L C 2.449 179.185 176.870 -0.222 0.000 1.076 81 L CA 0.817 55.346 54.840 -0.518 0.000 0.749 81 L CB -0.572 40.844 42.059 -1.071 0.000 0.893 81 L HN 0.193 nan 8.230 nan 0.000 0.432 82 L N 0.039 121.142 121.223 -0.200 0.000 2.042 82 L HA -0.248 4.083 4.340 -0.015 0.000 0.210 82 L C 2.805 179.652 176.870 -0.038 0.000 1.076 82 L CA 1.738 56.527 54.840 -0.085 0.000 0.749 82 L CB -0.454 41.557 42.059 -0.081 0.000 0.893 82 L HN 0.156 nan 8.230 nan 0.000 0.432 83 R N -2.240 118.186 120.500 -0.123 0.000 2.066 83 R HA -0.206 4.125 4.340 -0.015 0.000 0.232 83 R C 2.323 178.619 176.300 -0.007 0.000 1.131 83 R CA 1.561 57.608 56.100 -0.089 0.000 0.955 83 R CB -0.462 29.736 30.300 -0.170 0.000 0.851 83 R HN 0.282 nan 8.270 nan 0.000 0.432 84 Y N -0.147 120.052 120.300 -0.168 0.000 2.128 84 Y HA -0.230 4.311 4.550 -0.015 0.000 0.284 84 Y C 1.770 177.475 175.900 -0.325 0.000 1.154 84 Y CA 1.113 59.033 58.100 -0.301 0.000 1.149 84 Y CB -0.830 37.339 38.460 -0.485 0.000 0.976 84 Y HN 0.156 nan 8.280 nan 0.000 0.505 85 Y N -0.061 120.318 120.300 0.132 0.000 2.490 85 Y HA 0.065 4.606 4.550 -0.014 0.000 0.281 85 Y C 1.073 177.013 175.900 0.067 0.000 1.174 85 Y CA 0.178 58.339 58.100 0.103 0.000 1.295 85 Y CB -0.648 37.895 38.460 0.139 0.000 1.062 85 Y HN 0.139 nan 8.280 nan 0.000 0.522 86 N N 1.272 120.054 118.700 0.137 0.000 2.727 86 N HA -0.242 4.489 4.740 -0.015 0.000 0.249 86 N C -0.783 174.791 175.510 0.106 0.000 1.048 86 N CA 0.591 53.697 53.050 0.094 0.000 0.714 86 N CB -0.992 37.543 38.487 0.080 0.000 0.959 86 N HN 0.504 nan 8.380 nan 0.000 0.544 87 Q N -0.419 119.444 119.800 0.105 0.000 2.205 87 Q HA 0.526 4.858 4.340 -0.015 0.000 0.249 87 Q C 0.106 176.159 176.000 0.089 0.000 0.948 87 Q CA -0.610 55.255 55.803 0.102 0.000 0.895 87 Q CB 1.002 29.773 28.738 0.056 0.000 1.249 87 Q HN 0.427 nan 8.270 nan 0.000 0.458 88 S N 1.018 116.790 115.700 0.120 0.000 2.592 88 S HA 0.066 4.527 4.470 -0.015 0.000 0.271 88 S C 0.558 175.224 174.600 0.110 0.000 1.326 88 S CA -0.744 57.514 58.200 0.097 0.000 1.024 88 S CB 0.764 64.018 63.200 0.091 0.000 0.921 88 S HN 0.535 nan 8.310 nan 0.000 0.527 89 E N 1.011 121.257 120.200 0.077 0.000 2.418 89 E HA -0.037 4.305 4.350 -0.015 0.000 0.197 89 E C 1.759 178.408 176.600 0.081 0.000 1.026 89 E CA 0.688 57.133 56.400 0.074 0.000 0.862 89 E CB -0.339 29.389 29.700 0.046 0.000 0.799 89 E HN 0.766 nan 8.360 nan 0.000 0.518 90 A N 1.128 123.993 122.820 0.075 0.000 2.123 90 A HA 0.185 4.496 4.320 -0.015 0.000 0.214 90 A C 1.427 179.042 177.584 0.052 0.000 1.152 90 A CA 0.761 52.831 52.037 0.055 0.000 0.728 90 A CB -0.069 18.954 19.000 0.040 0.000 0.814 90 A HN 0.163 nan 8.150 nan 0.000 0.464 91 G N -0.624 108.228 108.800 0.086 0.000 2.425 91 G HA2 0.423 4.375 3.960 -0.015 0.000 0.302 91 G HA3 0.423 4.375 3.960 -0.015 0.000 0.302 91 G C -0.150 174.726 174.900 -0.040 0.000 1.159 91 G CA 0.166 45.268 45.100 0.003 0.000 0.865 91 G HN 0.197 nan 8.290 nan 0.000 0.515 92 S N 0.261 115.850 115.700 -0.185 0.000 2.513 92 S HA 0.449 4.910 4.470 -0.015 0.000 0.276 92 S C -0.330 174.001 174.600 -0.449 0.000 1.254 92 S CA -0.673 57.431 58.200 -0.161 0.000 1.053 92 S CB 0.106 63.245 63.200 -0.103 0.000 0.958 92 S HN 0.569 nan 8.310 nan 0.000 0.491 93 H N 1.903 120.978 119.070 0.010 0.000 2.834 93 H HA 0.473 5.020 4.556 -0.015 0.000 0.369 93 H C -0.629 174.704 175.328 0.007 0.000 1.174 93 H CA -0.626 55.398 56.048 -0.039 0.000 1.165 93 H CB 1.980 31.765 29.762 0.039 0.000 1.820 93 H HN 0.511 nan 8.280 nan 0.000 0.558 94 T N 2.226 116.818 114.554 0.062 0.000 2.841 94 T HA 0.339 4.680 4.350 -0.015 0.000 0.283 94 T C -0.774 174.045 174.700 0.199 0.000 1.000 94 T CA -0.645 61.516 62.100 0.101 0.000 0.977 94 T CB 1.468 70.350 68.868 0.024 0.000 0.979 94 T HN 0.189 nan 8.240 nan 0.000 0.446 95 L N 3.494 124.864 121.223 0.246 0.000 2.372 95 L HA 0.546 4.878 4.340 -0.015 0.000 0.274 95 L C -0.830 176.202 176.870 0.271 0.000 0.988 95 L CA -0.185 54.827 54.840 0.287 0.000 0.833 95 L CB 1.582 43.795 42.059 0.256 0.000 1.236 95 L HN 0.626 nan 8.230 nan 0.000 0.410 96 Q N 3.983 123.946 119.800 0.272 0.000 2.345 96 Q HA 0.536 4.867 4.340 -0.015 0.000 0.268 96 Q C -1.058 175.100 176.000 0.264 0.000 1.054 96 Q CA -0.644 55.317 55.803 0.263 0.000 0.835 96 Q CB 2.576 31.444 28.738 0.215 0.000 1.339 96 Q HN 0.696 nan 8.270 nan 0.000 0.447 97 N N 2.097 120.939 118.700 0.237 0.000 2.425 97 N HA 0.342 5.073 4.740 -0.015 0.000 0.289 97 N C -1.723 173.887 175.510 0.166 0.000 1.074 97 N CA -0.328 52.738 53.050 0.027 0.000 0.905 97 N CB 1.429 39.864 38.487 -0.087 0.000 1.586 97 N HN 0.446 nan 8.380 nan 0.000 0.490 98 M N 4.332 123.929 119.600 -0.004 0.000 2.393 98 M HA 0.396 4.867 4.480 -0.015 0.000 0.316 98 M C -1.891 174.386 176.300 -0.038 0.000 1.087 98 M CA -0.422 54.827 55.300 -0.085 0.000 0.937 98 M CB 1.133 33.654 32.600 -0.133 0.000 1.668 98 M HN 0.664 nan 8.290 nan 0.000 0.438 99 Y N 1.645 121.943 120.300 -0.003 0.000 2.625 99 Y HA 0.927 5.469 4.550 -0.013 0.000 0.338 99 Y C -0.562 175.487 175.900 0.249 0.000 1.123 99 Y CA -0.422 57.777 58.100 0.164 0.000 1.046 99 Y CB 1.166 39.794 38.460 0.281 0.000 1.299 99 Y HN 0.962 nan 8.280 nan 0.000 0.464 100 G N -0.577 108.588 108.800 0.609 0.000 2.327 100 G HA2 0.470 4.421 3.960 -0.015 0.000 0.291 100 G HA3 0.470 4.421 3.960 -0.015 0.000 0.291 100 G C -1.617 173.585 174.900 0.503 0.000 1.290 100 G CA -0.415 44.976 45.100 0.485 0.000 0.857 100 G HN 1.657 nan 8.290 nan 0.000 0.520 101 c N -1.118 117.708 118.600 0.376 0.000 3.090 101 c HA 0.908 5.469 4.570 -0.015 0.000 0.305 101 c C -1.434 172.821 174.090 0.275 0.000 1.292 101 c CA -1.213 55.302 56.329 0.309 0.000 1.482 101 c CB 1.679 44.296 42.510 0.177 0.000 1.897 101 c HN 0.755 nan 8.230 nan 0.000 0.469 102 D N 0.828 121.372 120.400 0.240 0.000 2.350 102 D HA 0.690 5.322 4.640 -0.015 0.000 0.245 102 D C -0.279 176.090 176.300 0.114 0.000 1.036 102 D CA -0.110 54.002 54.000 0.187 0.000 0.848 102 D CB 2.134 43.053 40.800 0.198 0.000 1.307 102 D HN 0.894 nan 8.370 nan 0.000 0.469 103 V N -1.370 118.606 119.914 0.104 0.000 2.864 103 V HA 0.958 5.069 4.120 -0.015 0.000 0.314 103 V C 0.662 176.794 176.094 0.063 0.000 1.073 103 V CA -0.858 61.486 62.300 0.072 0.000 0.956 103 V CB 1.513 33.379 31.823 0.071 0.000 1.023 103 V HN 0.494 nan 8.190 nan 0.000 0.435 104 G N 1.238 110.060 108.800 0.037 0.000 2.535 104 G HA2 0.514 4.465 3.960 -0.015 0.000 0.282 104 G HA3 0.514 4.465 3.960 -0.015 0.000 0.282 104 G C -1.291 173.630 174.900 0.036 0.000 1.350 104 G CA -0.779 44.334 45.100 0.021 0.000 1.039 104 G HN 0.690 nan 8.290 nan 0.000 0.509 105 P HA -0.018 nan 4.420 nan 0.000 0.230 105 P C 0.310 177.629 177.300 0.032 0.000 1.158 105 P CA 1.075 64.194 63.100 0.031 0.000 0.769 105 P CB 0.205 31.909 31.700 0.005 0.000 0.807 106 D N -1.447 118.963 120.400 0.017 0.000 2.340 106 D HA 0.126 4.757 4.640 -0.015 0.000 0.217 106 D C 1.449 177.749 176.300 0.001 0.000 1.081 106 D CA 0.182 54.185 54.000 0.005 0.000 0.842 106 D CB -0.901 39.897 40.800 -0.003 0.000 0.934 106 D HN 0.185 nan 8.370 nan 0.000 0.511 107 G N 0.579 109.388 108.800 0.015 0.000 2.162 107 G HA2 -0.350 3.602 3.960 -0.015 0.000 0.260 107 G HA3 -0.350 3.602 3.960 -0.015 0.000 0.260 107 G C 0.226 175.123 174.900 -0.005 0.000 0.976 107 G CA 0.023 45.125 45.100 0.003 0.000 0.655 107 G HN 0.458 nan 8.290 nan 0.000 0.533 108 R N -0.640 119.859 120.500 -0.001 0.000 2.457 108 R HA 0.555 4.886 4.340 -0.015 0.000 0.284 108 R C 0.526 176.826 176.300 0.000 0.000 1.024 108 R CA -1.028 55.068 56.100 -0.008 0.000 1.025 108 R CB 1.054 31.347 30.300 -0.011 0.000 1.063 108 R HN 0.228 nan 8.270 nan 0.000 0.493 109 L N 3.077 124.296 121.223 -0.006 0.000 2.640 109 L HA -0.113 4.218 4.340 -0.015 0.000 0.280 109 L C 0.288 177.155 176.870 -0.005 0.000 1.229 109 L CA 1.035 55.873 54.840 -0.003 0.000 0.919 109 L CB 0.172 42.221 42.059 -0.018 0.000 1.168 109 L HN 0.711 nan 8.230 nan 0.000 0.496 110 L N 4.186 125.412 121.223 0.005 0.000 2.362 110 L HA 0.321 4.652 4.340 -0.015 0.000 0.204 110 L C 0.822 177.672 176.870 -0.035 0.000 1.060 110 L CA 0.016 54.854 54.840 -0.004 0.000 0.827 110 L CB 0.159 42.229 42.059 0.019 0.000 1.027 110 L HN 0.738 nan 8.230 nan 0.000 0.474 111 R N -0.907 119.564 120.500 -0.048 0.000 2.604 111 R HA 0.471 4.802 4.340 -0.015 0.000 0.261 111 R C -1.268 174.896 176.300 -0.226 0.000 1.080 111 R CA -0.362 55.630 56.100 -0.181 0.000 0.917 111 R CB 1.661 31.800 30.300 -0.268 0.000 1.252 111 R HN -0.003 nan 8.270 nan 0.000 0.456 112 G N 1.843 110.459 108.800 -0.305 0.000 2.454 112 G HA2 0.656 4.607 3.960 -0.015 0.000 0.329 112 G HA3 0.656 4.607 3.960 -0.015 0.000 0.329 112 G C -1.783 172.915 174.900 -0.338 0.000 1.177 112 G CA -0.360 44.654 45.100 -0.144 0.000 0.951 112 G HN 0.384 nan 8.290 nan 0.000 0.485 113 Y N -0.406 120.005 120.300 0.186 0.000 2.524 113 Y HA 0.591 5.133 4.550 -0.014 0.000 0.347 113 Y C -0.278 175.820 175.900 0.329 0.000 1.005 113 Y CA -0.910 57.308 58.100 0.198 0.000 1.025 113 Y CB 2.858 41.412 38.460 0.156 0.000 1.275 113 Y HN 0.634 nan 8.280 nan 0.000 0.460 114 H N 3.092 122.374 119.070 0.354 0.000 3.267 114 H HA 0.251 4.798 4.556 -0.014 0.000 0.319 114 H C -1.924 173.617 175.328 0.355 0.000 1.191 114 H CA -0.498 55.756 56.048 0.343 0.000 1.562 114 H CB 1.417 31.348 29.762 0.281 0.000 2.076 114 H HN 0.937 nan 8.280 nan 0.000 0.429 115 Q N 4.570 124.401 119.800 0.052 0.000 2.418 115 Q HA 0.477 4.809 4.340 -0.015 0.000 0.282 115 Q C -1.483 174.465 176.000 -0.087 0.000 1.044 115 Q CA -1.144 54.776 55.803 0.195 0.000 0.813 115 Q CB 3.147 32.038 28.738 0.255 0.000 1.428 115 Q HN 0.549 nan 8.270 nan 0.000 0.402 116 H N -0.418 118.846 119.070 0.324 0.000 2.821 116 H HA 0.830 5.378 4.556 -0.014 0.000 0.373 116 H C -1.296 174.222 175.328 0.317 0.000 1.165 116 H CA -0.692 55.540 56.048 0.306 0.000 1.154 116 H CB 2.462 32.443 29.762 0.365 0.000 1.765 116 H HN 0.860 nan 8.280 nan 0.000 0.549 117 A N 1.861 124.922 122.820 0.401 0.000 2.449 117 A HA 0.471 4.782 4.320 -0.015 0.000 0.302 117 A C -2.126 175.664 177.584 0.344 0.000 1.048 117 A CA -0.614 51.630 52.037 0.346 0.000 0.708 117 A CB 1.986 21.128 19.000 0.238 0.000 1.274 117 A HN 0.554 nan 8.150 nan 0.000 0.410 118 Y N 1.396 121.794 120.300 0.163 0.000 2.350 118 Y HA 0.448 4.989 4.550 -0.015 0.000 0.338 118 Y C -0.080 175.854 175.900 0.057 0.000 0.961 118 Y CA -0.938 57.197 58.100 0.059 0.000 1.100 118 Y CB 1.205 39.639 38.460 -0.043 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.429 124.619 120.400 -0.351 0.000 2.737 119 D HA -0.199 4.432 4.640 -0.015 0.000 0.233 119 D C 1.159 177.389 176.300 -0.117 0.000 1.155 119 D CA 1.992 55.796 54.000 -0.328 0.000 0.667 119 D CB -1.159 39.326 40.800 -0.524 0.000 1.060 119 D HN 1.278 nan 8.370 nan 0.000 0.427 120 G N -0.950 107.841 108.800 -0.015 0.000 2.176 120 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.253 120 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.253 120 G C 0.276 175.209 174.900 0.055 0.000 0.979 120 G CA 0.570 45.684 45.100 0.023 0.000 0.641 120 G HN 0.471 nan 8.290 nan 0.000 0.530 121 K N 0.826 121.274 120.400 0.081 0.000 2.207 121 K HA 0.418 4.729 4.320 -0.015 0.000 0.255 121 K C -0.640 176.074 176.600 0.190 0.000 0.941 121 K CA -1.059 55.296 56.287 0.114 0.000 0.825 121 K CB 1.146 33.705 32.500 0.099 0.000 1.119 121 K HN 0.064 nan 8.250 nan 0.000 0.430 122 D N 1.572 122.078 120.400 0.176 0.000 2.571 122 D HA -0.143 4.489 4.640 -0.015 0.000 0.231 122 D C 0.074 176.546 176.300 0.287 0.000 1.133 122 D CA 0.897 55.029 54.000 0.219 0.000 0.862 122 D CB 0.399 41.297 40.800 0.164 0.000 1.179 122 D HN 0.506 nan 8.370 nan 0.000 0.474 123 Y N 2.350 122.772 120.300 0.203 0.000 2.740 123 Y HA 0.380 4.921 4.550 -0.015 0.000 0.257 123 Y C 0.196 176.181 175.900 0.141 0.000 1.064 123 Y CA 0.024 58.233 58.100 0.181 0.000 1.351 123 Y CB 0.645 39.229 38.460 0.206 0.000 1.439 123 Y HN 0.424 nan 8.280 nan 0.000 0.488 124 I N 0.751 121.509 120.570 0.314 0.000 2.802 124 I HA 0.680 4.841 4.170 -0.015 0.000 0.298 124 I C -1.831 174.593 176.117 0.511 0.000 1.176 124 I CA -1.068 60.372 61.300 0.233 0.000 1.025 124 I CB 2.122 40.120 38.000 -0.003 0.000 1.243 124 I HN 0.179 nan 8.210 nan 0.000 0.424 125 A N 6.181 129.327 122.820 0.545 0.000 2.455 125 A HA 0.624 4.936 4.320 -0.015 0.000 0.300 125 A C -1.618 176.309 177.584 0.571 0.000 1.040 125 A CA -0.522 51.849 52.037 0.557 0.000 0.697 125 A CB 1.581 20.788 19.000 0.345 0.000 1.265 125 A HN 0.639 nan 8.150 nan 0.000 0.407 126 L N 2.302 123.785 121.223 0.432 0.000 2.455 126 L HA 0.237 4.568 4.340 -0.015 0.000 0.272 126 L C 0.126 176.970 176.870 -0.042 0.000 1.174 126 L CA 0.168 54.936 54.840 -0.119 0.000 0.869 126 L CB -0.025 41.926 42.059 -0.181 0.000 1.130 126 L HN 0.719 nan 8.230 nan 0.000 0.474 127 N N 3.150 121.769 118.700 -0.136 0.000 2.381 127 N HA 0.011 4.742 4.740 -0.015 0.000 0.254 127 N C 0.723 176.169 175.510 -0.107 0.000 1.264 127 N CA -0.218 52.793 53.050 -0.066 0.000 0.942 127 N CB 0.464 38.918 38.487 -0.054 0.000 1.190 127 N HN 0.694 nan 8.380 nan 0.000 0.495 128 E N 0.142 120.290 120.200 -0.086 0.000 2.160 128 E HA -0.227 4.114 4.350 -0.015 0.000 0.195 128 E C 0.306 176.837 176.600 -0.114 0.000 0.991 128 E CA 1.225 57.553 56.400 -0.121 0.000 0.810 128 E CB 0.062 29.707 29.700 -0.092 0.000 0.742 128 E HN 0.560 nan 8.360 nan 0.000 0.466 129 D N 0.110 120.451 120.400 -0.098 0.000 2.378 129 D HA -0.183 4.448 4.640 -0.015 0.000 0.222 129 D C 1.026 177.256 176.300 -0.116 0.000 0.980 129 D CA 0.420 54.365 54.000 -0.092 0.000 0.907 129 D CB -0.394 40.362 40.800 -0.073 0.000 0.899 129 D HN 0.357 nan 8.370 nan 0.000 0.527 130 L N -0.345 120.784 121.223 -0.158 0.000 4.001 130 L HA -0.259 4.072 4.340 -0.015 0.000 0.413 130 L C 0.609 177.349 176.870 -0.217 0.000 1.185 130 L CA 0.729 55.455 54.840 -0.190 0.000 0.963 130 L CB -2.541 39.441 42.059 -0.128 0.000 1.976 130 L HN 0.414 nan 8.230 nan 0.000 0.939 131 S N -3.374 112.187 115.700 -0.231 0.000 2.820 131 S HA 0.311 4.772 4.470 -0.015 0.000 0.265 131 S C 0.269 174.742 174.600 -0.212 0.000 1.043 131 S CA 0.266 58.354 58.200 -0.187 0.000 1.245 131 S CB 0.991 64.134 63.200 -0.096 0.000 1.187 131 S HN 0.508 nan 8.310 nan 0.000 0.673 132 S N -0.414 115.101 115.700 -0.309 0.000 2.618 132 S HA 0.840 5.301 4.470 -0.015 0.000 0.277 132 S C -1.717 172.667 174.600 -0.361 0.000 1.138 132 S CA -0.923 57.150 58.200 -0.211 0.000 0.844 132 S CB 0.684 63.858 63.200 -0.043 0.000 1.127 132 S HN 0.439 nan 8.310 nan 0.000 0.474 133 W N 0.110 121.460 121.300 0.083 0.000 2.799 133 W HA 0.639 5.290 4.660 -0.015 0.000 0.349 133 W C -0.489 176.068 176.519 0.064 0.000 1.100 133 W CA -0.598 56.808 57.345 0.103 0.000 1.174 133 W CB 2.136 31.667 29.460 0.118 0.000 1.427 133 W HN 0.596 nan 8.180 nan 0.000 0.547 134 T N 2.341 117.103 114.554 0.346 0.000 2.809 134 T HA 0.608 4.949 4.350 -0.015 0.000 0.296 134 T C -0.359 174.436 174.700 0.158 0.000 1.015 134 T CA -0.428 61.791 62.100 0.198 0.000 0.954 134 T CB 0.563 69.523 68.868 0.155 0.000 0.950 134 T HN 0.479 nan 8.240 nan 0.000 0.450 135 A N 2.258 125.110 122.820 0.052 0.000 2.290 135 A HA 0.739 5.050 4.320 -0.015 0.000 0.310 135 A C 1.261 178.797 177.584 -0.080 0.000 1.202 135 A CA -0.576 51.406 52.037 -0.091 0.000 0.837 135 A CB 0.522 19.419 19.000 -0.172 0.000 1.139 135 A HN 0.941 nan 8.150 nan 0.000 0.509 136 A N 1.991 124.746 122.820 -0.109 0.000 2.123 136 A HA 0.338 4.649 4.320 -0.015 0.000 0.214 136 A C 0.693 178.255 177.584 -0.037 0.000 1.152 136 A CA 1.405 53.423 52.037 -0.031 0.000 0.728 136 A CB -0.231 18.788 19.000 0.032 0.000 0.814 136 A HN 0.934 nan 8.150 nan 0.000 0.464 137 D N -3.823 116.515 120.400 -0.104 0.000 2.825 137 D HA 0.135 4.767 4.640 -0.015 0.000 0.327 137 D C 0.746 176.968 176.300 -0.130 0.000 1.277 137 D CA 0.489 54.455 54.000 -0.058 0.000 0.950 137 D CB -0.127 40.705 40.800 0.052 0.000 1.438 137 D HN -0.028 nan 8.370 nan 0.000 0.526 138 T N -2.728 111.765 114.554 -0.102 0.000 2.915 138 T HA 0.112 4.453 4.350 -0.015 0.000 0.269 138 T C 1.860 176.394 174.700 -0.276 0.000 1.071 138 T CA 1.443 63.445 62.100 -0.163 0.000 1.132 138 T CB -0.491 68.301 68.868 -0.127 0.000 0.878 138 T HN 0.555 nan 8.240 nan 0.000 0.479 139 A N 1.873 124.515 122.820 -0.297 0.000 1.872 139 A HA 0.500 4.812 4.320 -0.015 0.000 0.214 139 A C 2.812 180.136 177.584 -0.435 0.000 1.187 139 A CA 1.383 53.139 52.037 -0.468 0.000 0.614 139 A CB -1.358 17.368 19.000 -0.457 0.000 0.826 139 A HN 0.671 nan 8.150 nan 0.000 0.442 140 A N -0.587 121.894 122.820 -0.566 0.000 1.972 140 A HA -0.219 4.092 4.320 -0.015 0.000 0.219 140 A C 2.068 179.322 177.584 -0.550 0.000 1.169 140 A CA 1.667 53.114 52.037 -0.984 0.000 0.635 140 A CB -0.569 17.654 19.000 -1.294 0.000 0.810 140 A HN 0.663 nan 8.150 nan 0.000 0.446 141 Q N -0.599 118.972 119.800 -0.382 0.000 2.170 141 Q HA -0.101 4.230 4.340 -0.015 0.000 0.203 141 Q C 1.924 177.752 176.000 -0.286 0.000 0.976 141 Q CA 1.351 56.991 55.803 -0.273 0.000 0.858 141 Q CB -0.305 28.319 28.738 -0.190 0.000 0.907 141 Q HN 0.779 nan 8.270 nan 0.000 0.433 142 I N -0.035 120.327 120.570 -0.346 0.000 2.163 142 I HA -0.255 3.907 4.170 -0.015 0.000 0.240 142 I C 2.179 178.114 176.117 -0.304 0.000 1.081 142 I CA 1.187 62.292 61.300 -0.324 0.000 1.353 142 I CB -0.469 37.241 38.000 -0.483 0.000 1.054 142 I HN 0.158 nan 8.210 nan 0.000 0.407 143 T N 0.100 114.434 114.554 -0.366 0.000 2.720 143 T HA -0.293 4.049 4.350 -0.015 0.000 0.268 143 T C 1.847 176.102 174.700 -0.741 0.000 1.037 143 T CA 1.669 63.440 62.100 -0.548 0.000 1.144 143 T CB -0.317 68.183 68.868 -0.613 0.000 0.864 143 T HN 0.416 nan 8.240 nan 0.000 0.444 144 Q N 0.471 119.909 119.800 -0.603 0.000 2.061 144 Q HA -0.194 4.138 4.340 -0.015 0.000 0.204 144 Q C 2.422 178.254 176.000 -0.279 0.000 0.984 144 Q CA 1.295 56.785 55.803 -0.522 0.000 0.846 144 Q CB 0.020 28.585 28.738 -0.288 0.000 0.902 144 Q HN 0.270 nan 8.270 nan 0.000 0.421 145 R N 0.597 120.987 120.500 -0.183 0.000 2.096 145 R HA -0.077 4.254 4.340 -0.015 0.000 0.235 145 R C 2.161 178.444 176.300 -0.029 0.000 1.127 145 R CA 1.315 57.372 56.100 -0.071 0.000 0.968 145 R CB -0.356 29.903 30.300 -0.069 0.000 0.861 145 R HN 0.354 nan 8.270 nan 0.000 0.440 146 K N -0.533 119.827 120.400 -0.065 0.000 2.032 146 K HA -0.160 4.151 4.320 -0.015 0.000 0.209 146 K C 1.987 178.707 176.600 0.199 0.000 1.048 146 K CA 1.374 57.690 56.287 0.048 0.000 0.927 146 K CB -0.127 32.400 32.500 0.046 0.000 0.712 146 K HN 0.175 nan 8.250 nan 0.000 0.441 147 W N 1.776 122.967 121.300 -0.181 0.000 2.436 147 W HA -0.038 4.613 4.660 -0.015 0.000 0.284 147 W C 1.723 178.233 176.519 -0.015 0.000 1.225 147 W CA 0.456 57.688 57.345 -0.188 0.000 1.271 147 W CB -0.611 28.529 29.460 -0.534 0.000 1.114 147 W HN 0.214 nan 8.180 nan 0.000 0.559 148 E N 0.050 120.386 120.200 0.227 0.000 2.047 148 E HA -0.141 4.200 4.350 -0.015 0.000 0.191 148 E C 2.354 179.051 176.600 0.162 0.000 0.987 148 E CA 1.522 58.072 56.400 0.250 0.000 0.799 148 E CB -0.448 29.369 29.700 0.195 0.000 0.752 148 E HN 0.108 nan 8.360 nan 0.000 0.449 149 A N 1.233 124.122 122.820 0.115 0.000 1.972 149 A HA -0.051 4.260 4.320 -0.015 0.000 0.219 149 A C 2.234 179.862 177.584 0.073 0.000 1.169 149 A CA 1.549 53.633 52.037 0.078 0.000 0.635 149 A CB -0.356 18.677 19.000 0.055 0.000 0.810 149 A HN 0.266 nan 8.150 nan 0.000 0.446 150 A N -1.514 121.358 122.820 0.087 0.000 2.251 150 A HA 0.330 4.642 4.320 -0.015 0.000 0.209 150 A C 1.034 178.641 177.584 0.038 0.000 1.187 150 A CA 0.360 52.425 52.037 0.047 0.000 0.823 150 A CB -0.331 18.686 19.000 0.027 0.000 0.846 150 A HN 0.484 nan 8.150 nan 0.000 0.486 151 R N -1.745 118.807 120.500 0.085 0.000 3.525 151 R HA -0.163 4.169 4.340 -0.015 0.000 0.276 151 R C 0.678 177.020 176.300 0.070 0.000 1.116 151 R CA 0.484 56.635 56.100 0.084 0.000 0.745 151 R CB -2.577 27.746 30.300 0.038 0.000 1.185 151 R HN 0.334 nan 8.270 nan 0.000 0.454 152 V N -0.328 119.650 119.914 0.107 0.000 2.343 152 V HA -0.293 3.818 4.120 -0.015 0.000 0.247 152 V C 2.649 178.818 176.094 0.124 0.000 1.051 152 V CA 2.363 64.682 62.300 0.032 0.000 1.036 152 V CB -0.458 31.322 31.823 -0.071 0.000 0.654 152 V HN 0.675 nan 8.190 nan 0.000 0.451 153 A N -0.424 122.566 122.820 0.283 0.000 1.933 153 A HA -0.248 4.064 4.320 -0.015 0.000 0.218 153 A C 2.175 179.728 177.584 -0.051 0.000 1.175 153 A CA 1.866 53.904 52.037 0.002 0.000 0.628 153 A CB -0.463 18.425 19.000 -0.187 0.000 0.814 153 A HN 0.617 nan 8.150 nan 0.000 0.444 154 E N -0.433 119.765 120.200 -0.004 0.000 2.085 154 E HA -0.241 4.100 4.350 -0.015 0.000 0.194 154 E C 2.312 178.896 176.600 -0.027 0.000 0.994 154 E CA 1.509 57.898 56.400 -0.018 0.000 0.801 154 E CB -0.173 29.526 29.700 -0.001 0.000 0.743 154 E HN 0.746 nan 8.360 nan 0.000 0.453 155 Q N 0.236 120.014 119.800 -0.037 0.000 2.079 155 Q HA -0.120 4.211 4.340 -0.015 0.000 0.200 155 Q C 2.396 178.362 176.000 -0.056 0.000 0.974 155 Q CA 0.934 56.705 55.803 -0.053 0.000 0.840 155 Q CB -0.052 28.632 28.738 -0.090 0.000 0.898 155 Q HN 0.310 nan 8.270 nan 0.000 0.430 156 L N 0.243 121.405 121.223 -0.102 0.000 2.017 156 L HA -0.204 4.127 4.340 -0.015 0.000 0.208 156 L C 2.675 179.551 176.870 0.010 0.000 1.073 156 L CA 1.306 56.086 54.840 -0.100 0.000 0.745 156 L CB -0.514 41.417 42.059 -0.214 0.000 0.894 156 L HN 0.203 nan 8.230 nan 0.000 0.432 157 R N 0.518 120.997 120.500 -0.034 0.000 2.091 157 R HA -0.210 4.121 4.340 -0.015 0.000 0.238 157 R C 2.366 178.669 176.300 0.005 0.000 1.136 157 R CA 1.596 57.681 56.100 -0.025 0.000 0.959 157 R CB -0.289 29.979 30.300 -0.053 0.000 0.856 157 R HN 0.347 nan 8.270 nan 0.000 0.437 158 A N 0.111 122.940 122.820 0.015 0.000 1.883 158 A HA -0.250 4.061 4.320 -0.015 0.000 0.217 158 A C 2.053 179.674 177.584 0.062 0.000 1.186 158 A CA 1.601 53.655 52.037 0.028 0.000 0.624 158 A CB -0.968 18.048 19.000 0.027 0.000 0.822 158 A HN 0.670 nan 8.150 nan 0.000 0.444 159 Y N 0.384 120.668 120.300 -0.026 0.000 2.133 159 Y HA -0.113 4.428 4.550 -0.015 0.000 0.287 159 Y C 1.955 177.887 175.900 0.053 0.000 1.134 159 Y CA 1.841 59.943 58.100 0.003 0.000 1.133 159 Y CB -0.397 38.034 38.460 -0.049 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.502 160 L N 0.196 121.404 121.223 -0.026 0.000 2.083 160 L HA -0.208 4.123 4.340 -0.015 0.000 0.209 160 L C 2.234 179.044 176.870 -0.100 0.000 1.083 160 L CA 1.851 56.644 54.840 -0.079 0.000 0.752 160 L CB -0.514 41.588 42.059 0.072 0.000 0.899 160 L HN 0.300 nan 8.230 nan 0.000 0.433 161 E N -0.609 119.554 120.200 -0.063 0.000 2.358 161 E HA -0.037 4.305 4.350 -0.015 0.000 0.195 161 E C 1.636 178.202 176.600 -0.056 0.000 1.010 161 E CA 0.579 56.949 56.400 -0.051 0.000 0.856 161 E CB 0.161 29.840 29.700 -0.034 0.000 0.795 161 E HN 0.563 nan 8.360 nan 0.000 0.504 162 G N 0.786 109.541 108.800 -0.075 0.000 2.560 162 G HA2 -0.092 3.860 3.960 -0.015 0.000 0.212 162 G HA3 -0.092 3.860 3.960 -0.015 0.000 0.212 162 G C 1.034 175.904 174.900 -0.049 0.000 2.038 162 G CA -0.009 45.065 45.100 -0.044 0.000 0.728 162 G HN 0.104 nan 8.290 nan 0.000 0.784 163 E N -0.441 119.747 120.200 -0.020 0.000 2.097 163 E HA -0.223 4.118 4.350 -0.015 0.000 0.196 163 E C 2.402 179.017 176.600 0.024 0.000 1.000 163 E CA 1.577 58.048 56.400 0.118 0.000 0.804 163 E CB -0.306 29.520 29.700 0.209 0.000 0.740 163 E HN 0.334 nan 8.360 nan 0.000 0.454 164 c N 0.068 118.403 118.600 -0.442 0.000 2.413 164 c HA -0.151 4.411 4.570 -0.015 0.000 0.277 164 c C 2.824 176.915 174.090 0.003 0.000 1.228 164 c CA 1.552 57.705 56.329 -0.293 0.000 1.731 164 c CB -1.083 41.162 42.510 -0.440 0.000 2.042 164 c HN 0.564 nan 8.230 nan 0.000 0.468 165 V N -0.062 119.828 119.914 -0.041 0.000 2.548 165 V HA -0.119 3.992 4.120 -0.015 0.000 0.249 165 V C 2.335 178.402 176.094 -0.046 0.000 1.055 165 V CA 2.417 64.708 62.300 -0.015 0.000 1.065 165 V CB -1.168 30.641 31.823 -0.024 0.000 0.681 165 V HN 0.760 nan 8.190 nan 0.000 0.462 166 E N -0.156 120.012 120.200 -0.052 0.000 2.051 166 E HA -0.259 4.083 4.350 -0.015 0.000 0.192 166 E C 1.892 178.324 176.600 -0.280 0.000 0.991 166 E CA 2.113 58.422 56.400 -0.152 0.000 0.799 166 E CB -0.363 29.255 29.700 -0.136 0.000 0.748 166 E HN 0.739 nan 8.360 nan 0.000 0.449 167 W N 0.562 121.742 121.300 -0.201 0.000 2.418 167 W HA -0.048 4.603 4.660 -0.016 0.000 0.292 167 W C 2.244 178.346 176.519 -0.695 0.000 1.213 167 W CA 0.441 57.529 57.345 -0.428 0.000 1.283 167 W CB -0.514 28.806 29.460 -0.232 0.000 1.119 167 W HN 0.225 nan 8.180 nan 0.000 0.542 168 L N 1.240 122.400 121.223 -0.105 0.000 2.012 168 L HA -0.173 4.158 4.340 -0.015 0.000 0.210 168 L C 2.268 179.029 176.870 -0.182 0.000 1.073 168 L CA 1.933 56.737 54.840 -0.060 0.000 0.748 168 L CB -0.892 41.201 42.059 0.056 0.000 0.891 168 L HN -0.050 nan 8.230 nan 0.000 0.431 169 R N -0.806 119.579 120.500 -0.191 0.000 2.096 169 R HA -0.177 4.154 4.340 -0.015 0.000 0.235 169 R C 2.437 178.584 176.300 -0.255 0.000 1.127 169 R CA 1.538 57.517 56.100 -0.202 0.000 0.968 169 R CB -0.428 29.770 30.300 -0.169 0.000 0.861 169 R HN 0.435 nan 8.270 nan 0.000 0.440 170 R N 0.207 120.496 120.500 -0.351 0.000 2.073 170 R HA -0.186 4.146 4.340 -0.015 0.000 0.234 170 R C 1.804 177.976 176.300 -0.213 0.000 1.134 170 R CA 1.663 57.554 56.100 -0.348 0.000 0.952 170 R CB -0.263 29.705 30.300 -0.554 0.000 0.850 170 R HN 0.171 nan 8.270 nan 0.000 0.433 171 Y N 1.002 121.213 120.300 -0.149 0.000 2.181 171 Y HA -0.149 4.393 4.550 -0.013 0.000 0.288 171 Y C 2.222 177.778 175.900 -0.572 0.000 1.146 171 Y CA 0.872 58.787 58.100 -0.308 0.000 1.164 171 Y CB -0.758 37.474 38.460 -0.379 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.284 120.739 121.223 -0.334 0.000 2.042 172 L HA -0.242 4.089 4.340 -0.015 0.000 0.210 172 L C 2.523 179.195 176.870 -0.330 0.000 1.076 172 L CA 1.930 56.517 54.840 -0.421 0.000 0.749 172 L CB -0.464 41.343 42.059 -0.419 0.000 0.893 172 L HN 0.155 nan 8.230 nan 0.000 0.432 173 E N 0.671 120.731 120.200 -0.234 0.000 2.046 173 E HA -0.189 4.152 4.350 -0.015 0.000 0.190 173 E C 1.800 178.320 176.600 -0.133 0.000 0.982 173 E CA 1.698 58.000 56.400 -0.165 0.000 0.800 173 E CB -0.175 29.446 29.700 -0.132 0.000 0.756 173 E HN 0.429 nan 8.360 nan 0.000 0.449 174 N N -0.929 117.709 118.700 -0.104 0.000 2.244 174 N HA -0.067 4.664 4.740 -0.015 0.000 0.183 174 N C 1.071 176.564 175.510 -0.029 0.000 1.016 174 N CA 0.853 53.900 53.050 -0.005 0.000 0.866 174 N CB -0.059 38.505 38.487 0.128 0.000 0.980 174 N HN 0.228 nan 8.380 nan 0.000 0.430 175 G N 1.072 109.689 108.800 -0.305 0.000 3.707 175 G HA2 0.003 3.954 3.960 -0.015 0.000 0.286 175 G HA3 0.003 3.954 3.960 -0.015 0.000 0.286 175 G C 1.011 175.699 174.900 -0.353 0.000 1.112 175 G CA -0.395 44.405 45.100 -0.500 0.000 0.861 175 G HN 0.294 nan 8.290 nan 0.000 0.534 176 K N 0.328 120.601 120.400 -0.212 0.000 2.209 176 K HA -0.074 4.237 4.320 -0.015 0.000 0.204 176 K C 1.679 178.229 176.600 -0.083 0.000 1.048 176 K CA 1.325 57.518 56.287 -0.157 0.000 0.940 176 K CB -0.049 32.385 32.500 -0.110 0.000 0.729 176 K HN 0.358 nan 8.250 nan 0.000 0.451 177 E N 1.284 121.456 120.200 -0.047 0.000 2.338 177 E HA -0.144 4.198 4.350 -0.015 0.000 0.197 177 E C 1.061 177.660 176.600 -0.001 0.000 1.007 177 E CA 1.639 58.036 56.400 -0.006 0.000 0.849 177 E CB 0.173 29.884 29.700 0.017 0.000 0.774 177 E HN 0.647 nan 8.360 nan 0.000 0.506 178 T N -2.612 111.927 114.554 -0.025 0.000 3.098 178 T HA 0.130 4.471 4.350 -0.015 0.000 0.246 178 T C 1.925 176.582 174.700 -0.072 0.000 0.983 178 T CA -0.218 61.860 62.100 -0.036 0.000 1.094 178 T CB -0.433 68.443 68.868 0.014 0.000 1.035 178 T HN 0.056 nan 8.240 nan 0.000 0.456 179 L N 0.801 121.950 121.223 -0.122 0.000 2.141 179 L HA 0.115 4.447 4.340 -0.015 0.000 0.209 179 L C 2.276 179.197 176.870 0.084 0.000 1.094 179 L CA 1.203 56.009 54.840 -0.057 0.000 0.763 179 L CB -0.501 41.380 42.059 -0.296 0.000 0.908 179 L HN 0.334 nan 8.230 nan 0.000 0.437 180 Q N -0.256 119.555 119.800 0.018 0.000 2.175 180 Q HA 0.152 4.483 4.340 -0.015 0.000 0.225 180 Q C 0.225 176.290 176.000 0.107 0.000 0.837 180 Q CA -0.086 55.771 55.803 0.090 0.000 1.032 180 Q CB 0.739 29.480 28.738 0.005 0.000 1.137 180 Q HN 0.211 nan 8.270 nan 0.000 0.483 181 R N 1.237 121.808 120.500 0.119 0.000 2.402 181 R HA 0.434 4.766 4.340 -0.015 0.000 0.290 181 R C -0.891 175.528 176.300 0.198 0.000 1.321 181 R CA -0.244 55.929 56.100 0.122 0.000 1.283 181 R CB 0.587 30.933 30.300 0.076 0.000 1.111 181 R HN 0.087 nan 8.270 nan 0.000 0.578 182 A N 3.006 125.967 122.820 0.236 0.000 2.540 182 A HA 0.053 4.364 4.320 -0.015 0.000 0.239 182 A C -0.459 177.324 177.584 0.332 0.000 1.061 182 A CA 0.270 52.511 52.037 0.341 0.000 0.758 182 A CB 0.172 19.320 19.000 0.247 0.000 0.991 182 A HN 0.674 nan 8.150 nan 0.000 0.502 183 D N 4.624 125.276 120.400 0.421 0.000 2.373 183 D HA 0.344 4.975 4.640 -0.015 0.000 0.227 183 D C -2.409 174.064 176.300 0.288 0.000 1.091 183 D CA -0.865 53.314 54.000 0.298 0.000 0.840 183 D CB 1.350 42.307 40.800 0.262 0.000 1.060 183 D HN 0.356 nan 8.370 nan 0.000 0.502 184 P HA 0.136 nan 4.420 nan 0.000 0.272 184 P C -2.567 174.758 177.300 0.042 0.000 1.230 184 P CA -1.221 61.949 63.100 0.116 0.000 0.788 184 P CB 0.029 31.806 31.700 0.128 0.000 0.949 185 P HA 0.160 nan 4.420 nan 0.000 0.275 185 P C -0.430 176.939 177.300 0.115 0.000 1.228 185 P CA 0.029 63.187 63.100 0.096 0.000 0.786 185 P CB 0.687 32.349 31.700 -0.064 0.000 0.927 186 K N 1.449 121.951 120.400 0.170 0.000 2.258 186 K HA 0.375 4.686 4.320 -0.015 0.000 0.284 186 K C 0.441 177.168 176.600 0.212 0.000 1.051 186 K CA -0.192 56.185 56.287 0.151 0.000 0.923 186 K CB 0.573 33.151 32.500 0.130 0.000 1.046 186 K HN 0.516 nan 8.250 nan 0.000 0.474 187 T N 0.258 114.927 114.554 0.191 0.000 2.887 187 T HA 0.502 4.843 4.350 -0.015 0.000 0.288 187 T C -0.644 174.244 174.700 0.313 0.000 1.021 187 T CA -0.971 61.267 62.100 0.230 0.000 1.000 187 T CB 1.542 70.477 68.868 0.110 0.000 1.034 187 T HN 0.801 nan 8.240 nan 0.000 0.467 188 H N -0.845 118.346 119.070 0.201 0.000 3.037 188 H HA 0.589 5.137 4.556 -0.013 0.000 0.336 188 H C -2.180 173.347 175.328 0.332 0.000 1.323 188 H CA -0.911 55.256 56.048 0.198 0.000 1.159 188 H CB 0.912 30.747 29.762 0.120 0.000 1.882 188 H HN 0.568 nan 8.280 nan 0.000 0.535 189 V N 2.305 122.404 119.914 0.308 0.000 2.459 189 V HA 0.443 4.555 4.120 -0.015 0.000 0.295 189 V C 0.497 176.835 176.094 0.407 0.000 1.029 189 V CA -0.131 62.381 62.300 0.354 0.000 0.874 189 V CB 1.533 33.623 31.823 0.446 0.000 0.985 189 V HN 1.029 nan 8.190 nan 0.000 0.438 190 T N 0.623 115.369 114.554 0.321 0.000 2.950 190 T HA 0.572 4.913 4.350 -0.015 0.000 0.288 190 T C -0.748 173.787 174.700 -0.274 0.000 1.035 190 T CA -0.653 61.529 62.100 0.136 0.000 1.028 190 T CB 1.928 70.971 68.868 0.293 0.000 1.109 190 T HN 0.756 nan 8.240 nan 0.000 0.514 191 H N 0.725 119.300 119.070 -0.825 0.000 2.689 191 H HA 0.306 4.853 4.556 -0.015 0.000 0.346 191 H C -1.376 173.348 175.328 -1.006 0.000 1.037 191 H CA -0.597 54.834 56.048 -1.028 0.000 1.234 191 H CB 1.221 29.951 29.762 -1.719 0.000 1.572 191 H HN 0.793 nan 8.280 nan 0.000 0.524 192 H N 5.361 124.032 119.070 -0.665 0.000 3.092 192 H HA 0.219 4.766 4.556 -0.016 0.000 0.308 192 H C -2.716 172.324 175.328 -0.481 0.000 1.047 192 H CA -1.749 54.051 56.048 -0.413 0.000 1.466 192 H CB 1.643 31.243 29.762 -0.270 0.000 1.597 192 H HN 0.435 nan 8.280 nan 0.000 0.512 193 P HA -0.004 nan 4.420 nan 0.000 0.264 193 P C 1.290 178.500 177.300 -0.149 0.000 1.193 193 P CA 0.223 63.179 63.100 -0.240 0.000 0.763 193 P CB 0.702 32.334 31.700 -0.114 0.000 0.810 194 I N 0.209 120.692 120.570 -0.146 0.000 4.057 194 I HA 0.247 4.408 4.170 -0.015 0.000 0.334 194 I C 0.307 176.380 176.117 -0.072 0.000 1.308 194 I CA -0.004 61.236 61.300 -0.100 0.000 1.125 194 I CB 0.186 38.124 38.000 -0.104 0.000 1.034 194 I HN 0.294 nan 8.210 nan 0.000 0.401 195 S N -0.750 114.900 115.700 -0.083 0.000 2.694 195 S HA 0.273 4.734 4.470 -0.015 0.000 0.273 195 S C -0.457 174.048 174.600 -0.158 0.000 1.180 195 S CA -0.557 57.593 58.200 -0.083 0.000 0.864 195 S CB 0.890 64.079 63.200 -0.018 0.000 1.198 195 S HN 0.082 nan 8.310 nan 0.000 0.499 196 D N 0.150 120.365 120.400 -0.308 0.000 2.363 196 D HA 0.092 4.723 4.640 -0.015 0.000 0.226 196 D C 0.574 176.571 176.300 -0.505 0.000 1.020 196 D CA 0.805 54.549 54.000 -0.426 0.000 0.892 196 D CB -0.149 40.334 40.800 -0.529 0.000 0.900 196 D HN 0.541 nan 8.370 nan 0.000 0.531 197 H N -0.233 118.825 119.070 -0.020 0.000 3.046 197 H HA 0.350 4.897 4.556 -0.014 0.000 0.262 197 H C 0.262 175.568 175.328 -0.037 0.000 1.044 197 H CA 0.182 56.219 56.048 -0.019 0.000 1.209 197 H CB 1.675 31.427 29.762 -0.017 0.000 1.507 197 H HN 0.169 nan 8.280 nan 0.000 0.507 198 E N 0.188 120.393 120.200 0.009 0.000 2.408 198 E HA 0.725 5.066 4.350 -0.015 0.000 0.275 198 E C -1.197 175.309 176.600 -0.158 0.000 0.935 198 E CA -0.931 55.431 56.400 -0.063 0.000 0.775 198 E CB 3.285 32.950 29.700 -0.059 0.000 1.277 198 E HN 0.172 nan 8.360 nan 0.000 0.455 199 A N 0.916 123.582 122.820 -0.257 0.000 2.549 199 A HA 0.617 4.928 4.320 -0.015 0.000 0.297 199 A C -0.892 176.416 177.584 -0.461 0.000 1.061 199 A CA -0.663 51.113 52.037 -0.435 0.000 0.690 199 A CB 1.860 20.420 19.000 -0.734 0.000 1.287 199 A HN 0.393 nan 8.150 nan 0.000 0.402 200 T N 2.191 116.483 114.554 -0.438 0.000 2.817 200 T HA 0.511 4.852 4.350 -0.015 0.000 0.293 200 T C -0.213 174.218 174.700 -0.448 0.000 0.964 200 T CA 0.156 62.032 62.100 -0.374 0.000 1.085 200 T CB 0.047 68.775 68.868 -0.233 0.000 0.921 200 T HN 0.403 nan 8.240 nan 0.000 0.502 201 L N 3.802 124.720 121.223 -0.507 0.000 2.296 201 L HA 0.577 4.909 4.340 -0.015 0.000 0.286 201 L C 0.404 177.173 176.870 -0.168 0.000 1.023 201 L CA -0.707 53.877 54.840 -0.426 0.000 0.812 201 L CB 1.347 42.968 42.059 -0.730 0.000 1.223 201 L HN 0.433 nan 8.230 nan 0.000 0.421 202 R N 2.931 123.467 120.500 0.061 0.000 2.409 202 R HA 0.398 4.729 4.340 -0.015 0.000 0.313 202 R C -1.266 175.130 176.300 0.159 0.000 0.953 202 R CA -0.447 55.666 56.100 0.021 0.000 0.849 202 R CB 1.559 31.635 30.300 -0.373 0.000 1.171 202 R HN 0.702 nan 8.270 nan 0.000 0.458 203 c N 6.674 125.433 118.600 0.264 0.000 2.285 203 c HA 0.543 5.104 4.570 -0.015 0.000 0.335 203 c C -0.902 173.180 174.090 -0.013 0.000 1.267 203 c CA -0.627 55.749 56.329 0.079 0.000 1.762 203 c CB -0.667 41.671 42.510 -0.288 0.000 2.365 203 c HN 0.882 nan 8.230 nan 0.000 0.527 204 W N 4.338 125.599 121.300 -0.064 0.000 2.551 204 W HA 0.618 5.273 4.660 -0.009 0.000 0.330 204 W C -0.021 176.545 176.519 0.078 0.000 1.063 204 W CA -0.428 56.928 57.345 0.018 0.000 1.222 204 W CB 1.450 30.777 29.460 -0.222 0.000 1.349 204 W HN 0.909 nan 8.180 nan 0.000 0.536 205 A N 4.437 127.520 122.820 0.437 0.000 2.332 205 A HA 0.866 5.177 4.320 -0.015 0.000 0.300 205 A C -1.399 176.558 177.584 0.621 0.000 1.153 205 A CA -0.565 51.689 52.037 0.361 0.000 0.764 205 A CB 0.530 19.567 19.000 0.062 0.000 1.174 205 A HN 0.686 nan 8.150 nan 0.000 0.467 206 L N 1.200 122.734 121.223 0.519 0.000 2.333 206 L HA 0.746 5.078 4.340 -0.015 0.000 0.263 206 L C 1.169 178.213 176.870 0.289 0.000 1.014 206 L CA -0.340 54.737 54.840 0.395 0.000 0.820 206 L CB 2.098 44.332 42.059 0.291 0.000 1.352 206 L HN 1.236 nan 8.230 nan 0.000 0.421 207 G N 1.478 110.334 108.800 0.094 0.000 2.225 207 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.267 207 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.267 207 G C -0.302 174.661 174.900 0.106 0.000 1.024 207 G CA 0.647 45.775 45.100 0.046 0.000 0.784 207 G HN 0.543 nan 8.290 nan 0.000 0.507 208 F N -1.455 118.560 119.950 0.107 0.000 2.432 208 F HA 0.857 5.377 4.527 -0.011 0.000 0.329 208 F C -0.209 175.796 175.800 0.341 0.000 1.076 208 F CA -2.551 55.482 58.000 0.055 0.000 1.018 208 F CB 1.258 40.068 39.000 -0.318 0.000 1.201 208 F HN 0.168 nan 8.300 nan 0.000 0.489 209 Y N 3.331 123.916 120.300 0.475 0.000 2.442 209 Y HA 0.491 5.034 4.550 -0.012 0.000 0.330 209 Y C -2.905 173.337 175.900 0.570 0.000 1.100 209 Y CA -2.380 56.034 58.100 0.523 0.000 1.034 209 Y CB 2.427 41.086 38.460 0.332 0.000 1.285 209 Y HN 0.524 nan 8.280 nan 0.000 0.440 210 P HA 0.194 nan 4.420 nan 0.000 0.289 210 P C -0.167 177.104 177.300 -0.048 0.000 1.299 210 P CA 0.390 63.055 63.100 -0.725 0.000 0.766 210 P CB 1.015 32.377 31.700 -0.563 0.000 1.226 211 A N -1.011 121.564 122.820 -0.408 0.000 1.968 211 A HA -0.092 4.220 4.320 -0.015 0.000 0.217 211 A C 1.152 178.735 177.584 -0.002 0.000 1.169 211 A CA 0.997 52.735 52.037 -0.498 0.000 0.638 211 A CB -1.122 17.094 19.000 -1.305 0.000 0.812 211 A HN 0.588 nan 8.150 nan 0.000 0.446 212 E N -0.027 120.117 120.200 -0.093 0.000 2.465 212 E HA 0.352 4.694 4.350 -0.015 0.000 0.260 212 E C -0.497 176.098 176.600 -0.008 0.000 0.980 212 E CA 0.526 56.879 56.400 -0.079 0.000 0.927 212 E CB 0.019 29.634 29.700 -0.142 0.000 0.934 212 E HN 0.426 nan 8.360 nan 0.000 0.459 213 I N 2.680 123.221 120.570 -0.047 0.000 2.842 213 I HA 0.296 4.457 4.170 -0.015 0.000 0.296 213 I C -1.449 174.603 176.117 -0.108 0.000 1.538 213 I CA -0.316 60.924 61.300 -0.099 0.000 0.994 213 I CB 2.147 39.929 38.000 -0.364 0.000 1.372 213 I HN 0.475 nan 8.210 nan 0.000 0.478 214 T N 6.693 121.185 114.554 -0.103 0.000 2.848 214 T HA 0.631 4.972 4.350 -0.015 0.000 0.285 214 T C -0.937 173.709 174.700 -0.090 0.000 0.995 214 T CA -0.439 61.612 62.100 -0.081 0.000 0.970 214 T CB 1.392 70.226 68.868 -0.058 0.000 0.976 214 T HN 0.304 nan 8.240 nan 0.000 0.441 215 L N 3.682 124.855 121.223 -0.083 0.000 2.381 215 L HA 0.728 5.059 4.340 -0.015 0.000 0.274 215 L C 0.053 176.880 176.870 -0.072 0.000 0.988 215 L CA -0.816 53.963 54.840 -0.101 0.000 0.824 215 L CB 2.137 44.135 42.059 -0.103 0.000 1.263 215 L HN 0.785 nan 8.230 nan 0.000 0.410 216 T N -2.313 112.190 114.554 -0.086 0.000 2.900 216 T HA 0.548 4.890 4.350 -0.015 0.000 0.303 216 T C -1.340 173.342 174.700 -0.030 0.000 1.142 216 T CA -0.741 61.356 62.100 -0.005 0.000 1.007 216 T CB 1.528 70.405 68.868 0.014 0.000 1.156 216 T HN 0.389 nan 8.240 nan 0.000 0.490 217 W N 1.027 122.418 121.300 0.150 0.000 2.520 217 W HA 0.590 5.241 4.660 -0.015 0.000 0.323 217 W C 0.159 176.782 176.519 0.173 0.000 1.062 217 W CA -0.563 56.911 57.345 0.215 0.000 1.215 217 W CB 1.876 31.462 29.460 0.209 0.000 1.340 217 W HN 0.643 nan 8.180 nan 0.000 0.516 218 Q N 2.506 122.628 119.800 0.536 0.000 2.387 218 Q HA 0.529 4.860 4.340 -0.015 0.000 0.273 218 Q C -0.776 175.318 176.000 0.156 0.000 1.089 218 Q CA -1.316 54.638 55.803 0.251 0.000 0.824 218 Q CB 3.009 31.815 28.738 0.113 0.000 1.367 218 Q HN 0.374 nan 8.270 nan 0.000 0.443 219 R N 1.730 122.173 120.500 -0.094 0.000 2.439 219 R HA 0.149 4.481 4.340 -0.015 0.000 0.310 219 R C -1.066 175.117 176.300 -0.196 0.000 0.955 219 R CA -0.191 55.652 56.100 -0.429 0.000 0.853 219 R CB 0.691 30.572 30.300 -0.698 0.000 1.171 219 R HN 0.668 nan 8.270 nan 0.000 0.449 220 D N 3.690 124.006 120.400 -0.140 0.000 2.708 220 D HA -0.194 4.437 4.640 -0.015 0.000 0.236 220 D C 0.691 176.980 176.300 -0.019 0.000 1.146 220 D CA 1.826 55.795 54.000 -0.052 0.000 0.662 220 D CB -1.080 39.686 40.800 -0.055 0.000 1.059 220 D HN 1.092 nan 8.370 nan 0.000 0.428 221 G N -0.367 108.440 108.800 0.011 0.000 2.148 221 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.254 221 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.254 221 G C -0.052 174.826 174.900 -0.036 0.000 0.981 221 G CA 0.615 45.718 45.100 0.005 0.000 0.670 221 G HN 0.528 nan 8.290 nan 0.000 0.528 222 E N 0.612 120.791 120.200 -0.035 0.000 2.187 222 E HA 0.437 4.778 4.350 -0.015 0.000 0.268 222 E C -1.064 175.526 176.600 -0.017 0.000 0.896 222 E CA -1.032 55.347 56.400 -0.035 0.000 0.766 222 E CB 1.256 30.939 29.700 -0.029 0.000 1.142 222 E HN 0.199 nan 8.360 nan 0.000 0.408 223 D N 2.313 122.702 120.400 -0.019 0.000 2.455 223 D HA -0.022 4.609 4.640 -0.015 0.000 0.241 223 D C 0.101 176.436 176.300 0.057 0.000 1.138 223 D CA 0.535 54.544 54.000 0.015 0.000 0.877 223 D CB 0.621 41.418 40.800 -0.006 0.000 1.187 223 D HN 0.180 nan 8.370 nan 0.000 0.451 224 Q N 1.382 121.256 119.800 0.123 0.000 2.302 224 Q HA 0.062 4.393 4.340 -0.015 0.000 0.332 224 Q C 1.225 177.302 176.000 0.130 0.000 0.913 224 Q CA -0.076 55.810 55.803 0.139 0.000 1.098 224 Q CB 0.257 29.134 28.738 0.231 0.000 1.236 224 Q HN 0.671 nan 8.270 nan 0.000 0.436 225 T N -2.151 112.456 114.554 0.090 0.000 2.665 225 T HA -0.248 4.093 4.350 -0.015 0.000 0.268 225 T C 1.556 176.292 174.700 0.060 0.000 1.035 225 T CA 1.328 63.471 62.100 0.073 0.000 1.151 225 T CB 0.069 68.962 68.868 0.041 0.000 0.862 225 T HN 0.328 nan 8.240 nan 0.000 0.438 226 Q N 0.746 120.575 119.800 0.047 0.000 2.291 226 Q HA -0.052 4.279 4.340 -0.015 0.000 0.205 226 Q C 1.234 177.257 176.000 0.038 0.000 0.970 226 Q CA 1.226 57.050 55.803 0.035 0.000 0.876 226 Q CB -0.025 28.729 28.738 0.026 0.000 0.935 226 Q HN 0.686 nan 8.270 nan 0.000 0.455 227 D N 0.154 120.586 120.400 0.053 0.000 2.395 227 D HA 0.065 4.697 4.640 -0.015 0.000 0.213 227 D C -0.200 176.130 176.300 0.050 0.000 1.110 227 D CA 0.241 54.267 54.000 0.043 0.000 0.835 227 D CB 0.694 41.519 40.800 0.042 0.000 0.965 227 D HN -0.008 nan 8.370 nan 0.000 0.505 228 T N 1.074 115.679 114.554 0.086 0.000 2.799 228 T HA 0.165 4.506 4.350 -0.015 0.000 0.286 228 T C 0.068 174.829 174.700 0.102 0.000 0.973 228 T CA -0.439 61.739 62.100 0.129 0.000 1.035 228 T CB 2.301 71.299 68.868 0.217 0.000 0.932 228 T HN -0.021 nan 8.240 nan 0.000 0.469 229 E N 2.980 123.253 120.200 0.123 0.000 2.167 229 E HA 0.415 4.756 4.350 -0.015 0.000 0.284 229 E C -1.333 175.314 176.600 0.079 0.000 1.016 229 E CA -0.711 55.749 56.400 0.100 0.000 0.817 229 E CB 0.589 30.389 29.700 0.166 0.000 1.080 229 E HN 0.275 nan 8.360 nan 0.000 0.397 230 L N 6.268 127.454 121.223 -0.062 0.000 2.349 230 L HA 0.314 4.646 4.340 -0.015 0.000 0.278 230 L C -0.780 175.868 176.870 -0.370 0.000 0.996 230 L CA -0.861 53.878 54.840 -0.168 0.000 0.825 230 L CB 1.694 43.706 42.059 -0.078 0.000 1.243 230 L HN 0.446 nan 8.230 nan 0.000 0.412 231 V N 1.214 120.704 119.914 -0.706 0.000 2.904 231 V HA 0.562 4.674 4.120 -0.015 0.000 0.305 231 V C 0.297 176.161 176.094 -0.383 0.000 1.067 231 V CA -0.858 61.032 62.300 -0.683 0.000 1.044 231 V CB 0.969 32.120 31.823 -1.119 0.000 1.050 231 V HN 0.699 nan 8.190 nan 0.000 0.475 232 E N 1.611 121.656 120.200 -0.258 0.000 2.392 232 E HA 0.174 4.515 4.350 -0.015 0.000 0.264 232 E C 0.317 176.855 176.600 -0.104 0.000 1.024 232 E CA 0.147 56.459 56.400 -0.146 0.000 0.903 232 E CB 0.664 30.302 29.700 -0.103 0.000 0.963 232 E HN 0.858 nan 8.360 nan 0.000 0.432 233 T N 3.895 118.424 114.554 -0.041 0.000 2.928 233 T HA 0.173 4.515 4.350 -0.015 0.000 0.305 233 T C 0.604 175.351 174.700 0.079 0.000 1.035 233 T CA 0.115 62.249 62.100 0.058 0.000 1.145 233 T CB 0.244 69.150 68.868 0.063 0.000 0.963 233 T HN 0.365 nan 8.240 nan 0.000 0.545 234 R N 2.679 123.273 120.500 0.157 0.000 2.725 234 R HA 0.559 4.891 4.340 -0.015 0.000 0.277 234 R C -3.331 173.099 176.300 0.217 0.000 0.987 234 R CA -2.462 53.731 56.100 0.155 0.000 0.901 234 R CB 1.454 31.801 30.300 0.077 0.000 1.207 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.095 nan 4.420 nan 0.000 0.276 235 P C -0.003 177.219 177.300 -0.131 0.000 1.230 235 P CA -0.170 62.877 63.100 -0.090 0.000 0.776 235 P CB 1.625 33.290 31.700 -0.059 0.000 0.888 236 A N 3.128 125.801 122.820 -0.245 0.000 2.067 236 A HA 0.290 4.601 4.320 -0.015 0.000 0.217 236 A C 1.642 179.161 177.584 -0.109 0.000 1.156 236 A CA 1.281 53.240 52.037 -0.129 0.000 0.683 236 A CB -1.218 17.701 19.000 -0.135 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.455 237 G N -0.150 108.559 108.800 -0.152 0.000 2.179 237 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.220 237 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.220 237 G C 0.035 174.873 174.900 -0.104 0.000 0.990 237 G CA 0.651 45.689 45.100 -0.104 0.000 0.646 237 G HN 0.867 nan 8.290 nan 0.000 0.517 238 D N -0.817 119.503 120.400 -0.133 0.000 2.623 238 D HA 0.365 4.996 4.640 -0.015 0.000 0.252 238 D C 1.208 177.432 176.300 -0.126 0.000 1.294 238 D CA -0.285 53.653 54.000 -0.105 0.000 0.824 238 D CB -0.197 40.555 40.800 -0.080 0.000 1.070 238 D HN 0.487 nan 8.370 nan 0.000 0.487 239 R N -1.358 119.035 120.500 -0.179 0.000 3.728 239 R HA -0.141 4.191 4.340 -0.015 0.000 0.478 239 R C 0.197 176.337 176.300 -0.268 0.000 0.932 239 R CA 1.498 57.495 56.100 -0.172 0.000 1.317 239 R CB -2.665 27.589 30.300 -0.076 0.000 1.987 239 R HN 0.547 nan 8.270 nan 0.000 0.509 240 T N -2.121 112.216 114.554 -0.362 0.000 2.922 240 T HA 0.792 5.133 4.350 -0.015 0.000 0.281 240 T C -0.045 174.150 174.700 -0.842 0.000 1.005 240 T CA -0.697 61.190 62.100 -0.354 0.000 0.982 240 T CB 1.523 70.309 68.868 -0.138 0.000 1.158 240 T HN 0.063 nan 8.240 nan 0.000 0.566 241 F N -0.419 119.234 119.950 -0.495 0.000 2.631 241 F HA 0.624 5.148 4.527 -0.005 0.000 0.328 241 F C 0.228 175.446 175.800 -0.970 0.000 1.067 241 F CA -0.992 56.599 58.000 -0.682 0.000 0.969 241 F CB 2.357 40.909 39.000 -0.747 0.000 1.332 241 F HN 0.573 nan 8.300 nan 0.000 0.490 242 Q N 0.937 120.627 119.800 -0.183 0.000 2.423 242 Q HA 0.648 4.980 4.340 -0.015 0.000 0.278 242 Q C -1.475 174.763 176.000 0.397 0.000 1.097 242 Q CA -1.302 54.619 55.803 0.198 0.000 0.809 242 Q CB 3.808 32.699 28.738 0.254 0.000 1.391 242 Q HN 0.536 nan 8.270 nan 0.000 0.428 243 K N 1.405 122.115 120.400 0.517 0.000 2.578 243 K HA 0.491 4.803 4.320 -0.015 0.000 0.269 243 K C -1.951 174.776 176.600 0.212 0.000 0.941 243 K CA -0.589 55.843 56.287 0.242 0.000 0.847 243 K CB 1.912 34.554 32.500 0.237 0.000 1.397 243 K HN 0.754 nan 8.250 nan 0.000 0.422 244 W N 0.917 122.170 121.300 -0.079 0.000 3.029 244 W HA 0.833 5.482 4.660 -0.018 0.000 0.339 244 W C -1.803 174.618 176.519 -0.164 0.000 1.198 244 W CA -1.169 56.020 57.345 -0.258 0.000 1.148 244 W CB 1.321 30.316 29.460 -0.775 0.000 1.451 244 W HN 0.677 nan 8.180 nan 0.000 0.564 245 A N 1.080 124.135 122.820 0.392 0.000 2.422 245 A HA 0.900 5.211 4.320 -0.015 0.000 0.302 245 A C -1.381 176.598 177.584 0.658 0.000 1.041 245 A CA -0.497 51.788 52.037 0.413 0.000 0.708 245 A CB 1.425 20.554 19.000 0.214 0.000 1.257 245 A HN 1.313 nan 8.150 nan 0.000 0.414 246 A N 0.799 123.949 122.820 0.550 0.000 2.469 246 A HA 0.899 5.211 4.320 -0.015 0.000 0.299 246 A C -0.574 176.996 177.584 -0.023 0.000 1.098 246 A CA -0.139 52.048 52.037 0.250 0.000 0.737 246 A CB 1.539 20.595 19.000 0.093 0.000 1.312 246 A HN 2.256 nan 8.150 nan 0.000 0.414 247 V N -1.379 118.288 119.914 -0.412 0.000 2.971 247 V HA 0.814 4.926 4.120 -0.015 0.000 0.309 247 V C -0.766 175.050 176.094 -0.464 0.000 1.130 247 V CA -0.845 61.187 62.300 -0.446 0.000 0.964 247 V CB 1.295 32.711 31.823 -0.678 0.000 1.029 247 V HN 0.744 nan 8.190 nan 0.000 0.427 248 V N 3.824 123.541 119.914 -0.327 0.000 2.394 248 V HA 0.704 4.816 4.120 -0.015 0.000 0.282 248 V C 0.190 176.078 176.094 -0.343 0.000 1.031 248 V CA -0.003 62.113 62.300 -0.307 0.000 0.881 248 V CB 1.399 33.112 31.823 -0.182 0.000 0.982 248 V HN 1.158 nan 8.190 nan 0.000 0.451 249 V N 3.937 123.607 119.914 -0.407 0.000 2.914 249 V HA 0.775 4.887 4.120 -0.015 0.000 0.314 249 V C -2.905 173.084 176.094 -0.175 0.000 1.084 249 V CA -2.979 59.091 62.300 -0.383 0.000 0.963 249 V CB 2.215 33.564 31.823 -0.789 0.000 1.025 249 V HN 0.646 nan 8.190 nan 0.000 0.432 250 P HA 0.214 nan 4.420 nan 0.000 0.271 250 P C -0.122 177.192 177.300 0.023 0.000 1.216 250 P CA 0.281 63.385 63.100 0.006 0.000 0.771 250 P CB 0.786 32.515 31.700 0.049 0.000 0.864 251 S N 2.642 118.365 115.700 0.038 0.000 2.537 251 S HA 0.335 4.796 4.470 -0.015 0.000 0.286 251 S C 1.459 176.109 174.600 0.084 0.000 1.299 251 S CA 1.202 59.438 58.200 0.059 0.000 1.067 251 S CB -1.173 62.061 63.200 0.057 0.000 0.864 251 S HN 0.855 nan 8.310 nan 0.000 0.494 252 G N 4.099 112.962 108.800 0.104 0.000 2.259 252 G HA2 -0.182 3.769 3.960 -0.015 0.000 0.217 252 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.217 252 G C 0.458 175.433 174.900 0.125 0.000 1.001 252 G CA 0.326 45.490 45.100 0.106 0.000 0.627 252 G HN 0.667 nan 8.290 nan 0.000 0.501 253 E N 0.332 120.617 120.200 0.142 0.000 2.481 253 E HA 0.238 4.580 4.350 -0.015 0.000 0.198 253 E C 1.712 178.489 176.600 0.296 0.000 1.027 253 E CA 0.140 56.660 56.400 0.200 0.000 0.900 253 E CB 0.186 30.026 29.700 0.233 0.000 0.993 253 E HN 0.519 nan 8.360 nan 0.000 0.482 254 E N 1.033 121.373 120.200 0.234 0.000 2.147 254 E HA -0.219 4.123 4.350 -0.015 0.000 0.199 254 E C 1.623 178.451 176.600 0.379 0.000 1.005 254 E CA 1.090 57.649 56.400 0.265 0.000 0.810 254 E CB 0.036 29.921 29.700 0.308 0.000 0.736 254 E HN 0.122 nan 8.360 nan 0.000 0.460 255 Q N -0.141 119.839 119.800 0.300 0.000 2.482 255 Q HA 0.012 4.344 4.340 -0.015 0.000 0.209 255 Q C 1.399 177.528 176.000 0.215 0.000 0.961 255 Q CA 0.531 56.483 55.803 0.247 0.000 0.945 255 Q CB 0.140 28.973 28.738 0.158 0.000 1.012 255 Q HN 0.313 nan 8.270 nan 0.000 0.515 256 R N -0.852 119.783 120.500 0.225 0.000 2.275 256 R HA 0.042 4.374 4.340 -0.015 0.000 0.199 256 R C -0.101 176.200 176.300 0.002 0.000 0.989 256 R CA 0.214 56.353 56.100 0.066 0.000 1.016 256 R CB 0.345 30.614 30.300 -0.052 0.000 0.918 256 R HN 0.118 nan 8.270 nan 0.000 0.473 257 Y N 0.591 121.003 120.300 0.187 0.000 2.330 257 Y HA 0.206 4.748 4.550 -0.015 0.000 0.336 257 Y C 0.546 176.732 175.900 0.477 0.000 1.036 257 Y CA -0.569 57.708 58.100 0.295 0.000 1.125 257 Y CB 1.739 40.266 38.460 0.112 0.000 1.194 257 Y HN -0.110 nan 8.280 nan 0.000 0.469 258 T N -0.656 114.285 114.554 0.646 0.000 2.893 258 T HA 0.486 4.828 4.350 -0.015 0.000 0.291 258 T C -0.991 173.793 174.700 0.139 0.000 1.028 258 T CA -0.885 61.438 62.100 0.372 0.000 0.995 258 T CB 1.276 70.235 68.868 0.151 0.000 1.051 258 T HN 0.745 nan 8.240 nan 0.000 0.470 259 c N 2.901 121.213 118.600 -0.480 0.000 2.355 259 c HA 0.741 5.303 4.570 -0.015 0.000 0.332 259 c C -0.837 172.867 174.090 -0.642 0.000 1.255 259 c CA -0.278 55.530 56.329 -0.868 0.000 1.792 259 c CB -0.944 40.849 42.510 -1.195 0.000 2.300 259 c HN 1.033 nan 8.230 nan 0.000 0.515 260 H N 2.809 121.704 119.070 -0.291 0.000 2.505 260 H HA 0.634 5.182 4.556 -0.014 0.000 0.338 260 H C -0.566 174.669 175.328 -0.156 0.000 1.057 260 H CA -0.358 55.597 56.048 -0.156 0.000 1.202 260 H CB 1.616 31.321 29.762 -0.095 0.000 1.466 260 H HN 0.500 nan 8.280 nan 0.000 0.499 261 V N 3.809 123.696 119.914 -0.046 0.000 2.487 261 V HA 0.331 4.442 4.120 -0.015 0.000 0.298 261 V C -0.479 175.598 176.094 -0.029 0.000 1.028 261 V CA -0.822 61.437 62.300 -0.069 0.000 0.860 261 V CB 1.611 33.377 31.823 -0.094 0.000 0.991 261 V HN 0.757 nan 8.190 nan 0.000 0.427 262 Q N 3.099 122.879 119.800 -0.034 0.000 2.331 262 Q HA 0.719 5.050 4.340 -0.015 0.000 0.267 262 Q C -1.190 174.814 176.000 0.007 0.000 1.006 262 Q CA -0.635 55.160 55.803 -0.014 0.000 0.818 262 Q CB 2.574 31.295 28.738 -0.028 0.000 1.276 262 Q HN 0.879 nan 8.270 nan 0.000 0.450 263 H N -0.251 118.765 119.070 -0.089 0.000 3.112 263 H HA 0.046 4.595 4.556 -0.013 0.000 0.347 263 H C -0.122 175.184 175.328 -0.037 0.000 1.188 263 H CA -0.415 55.577 56.048 -0.094 0.000 1.240 263 H CB 1.325 31.006 29.762 -0.136 0.000 1.920 263 H HN 0.737 nan 8.280 nan 0.000 0.535 264 E N 2.026 121.901 120.200 -0.542 0.000 2.338 264 E HA -0.026 4.316 4.350 -0.015 0.000 0.197 264 E C 1.225 177.800 176.600 -0.041 0.000 1.007 264 E CA 1.010 57.263 56.400 -0.245 0.000 0.849 264 E CB 0.058 29.601 29.700 -0.263 0.000 0.774 264 E HN 0.652 nan 8.360 nan 0.000 0.506 265 G N 1.056 109.967 108.800 0.185 0.000 2.813 265 G HA2 0.075 4.026 3.960 -0.015 0.000 0.209 265 G HA3 0.075 4.026 3.960 -0.015 0.000 0.209 265 G C 0.483 175.505 174.900 0.204 0.000 1.150 265 G CA -0.182 45.103 45.100 0.307 0.000 0.785 265 G HN 0.101 nan 8.290 nan 0.000 0.535 266 L N 0.560 121.884 121.223 0.168 0.000 2.275 266 L HA 0.306 4.637 4.340 -0.015 0.000 0.288 266 L C -1.331 175.574 176.870 0.058 0.000 1.046 266 L CA -1.898 53.001 54.840 0.098 0.000 0.805 266 L CB 2.116 44.224 42.059 0.083 0.000 1.193 266 L HN -0.110 nan 8.230 nan 0.000 0.426 267 P HA -0.089 nan 4.420 nan 0.000 0.215 267 P C -0.411 176.903 177.300 0.023 0.000 1.153 267 P CA 1.387 64.507 63.100 0.032 0.000 0.853 267 P CB 0.270 31.988 31.700 0.030 0.000 0.788 268 K N -1.521 118.894 120.400 0.025 0.000 2.426 268 K HA 0.430 4.742 4.320 -0.015 0.000 0.251 268 K C -2.782 173.832 176.600 0.022 0.000 0.941 268 K CA -2.455 53.844 56.287 0.020 0.000 0.808 268 K CB 1.413 33.924 32.500 0.019 0.000 1.265 268 K HN -0.253 nan 8.250 nan 0.000 0.432 269 P HA 0.003 nan 4.420 nan 0.000 0.264 269 P C -0.772 176.538 177.300 0.016 0.000 1.183 269 P CA 0.179 63.293 63.100 0.023 0.000 0.763 269 P CB 0.430 32.152 31.700 0.036 0.000 0.807 270 L N 2.338 123.558 121.223 -0.005 0.000 2.379 270 L HA 0.448 4.780 4.340 -0.015 0.000 0.269 270 L C 0.543 177.349 176.870 -0.106 0.000 1.084 270 L CA -0.134 54.684 54.840 -0.037 0.000 0.802 270 L CB 1.217 43.250 42.059 -0.042 0.000 1.175 270 L HN 0.292 nan 8.230 nan 0.000 0.448 271 T N 3.416 117.879 114.554 -0.151 0.000 2.841 271 T HA 0.676 5.018 4.350 -0.015 0.000 0.285 271 T C -0.795 173.778 174.700 -0.212 0.000 0.991 271 T CA -0.463 61.436 62.100 -0.335 0.000 0.966 271 T CB 1.331 70.061 68.868 -0.231 0.000 0.962 271 T HN 0.114 nan 8.240 nan 0.000 0.438 272 L N 2.694 123.774 121.223 -0.238 0.000 2.333 272 L HA 0.812 5.144 4.340 -0.015 0.000 0.263 272 L C 0.089 176.953 176.870 -0.010 0.000 1.014 272 L CA -1.170 53.619 54.840 -0.085 0.000 0.820 272 L CB 1.386 43.420 42.059 -0.043 0.000 1.352 272 L HN 0.636 nan 8.230 nan 0.000 0.421 273 R N -0.935 119.630 120.500 0.109 0.000 2.905 273 R HA 0.586 4.917 4.340 -0.015 0.000 0.260 273 R C -1.560 174.942 176.300 0.337 0.000 1.086 273 R CA -0.817 55.437 56.100 0.256 0.000 0.978 273 R CB 0.989 31.420 30.300 0.218 0.000 1.215 273 R HN 0.561 nan 8.270 nan 0.000 0.480 274 W N 1.941 123.366 121.300 0.207 0.000 2.251 274 W HA 0.162 4.812 4.660 -0.017 0.000 0.327 274 W C -0.821 175.746 176.519 0.080 0.000 1.361 274 W CA -0.176 57.259 57.345 0.150 0.000 1.234 274 W CB 0.620 30.157 29.460 0.128 0.000 1.212 274 W HN 0.600 nan 8.180 nan 0.000 0.557 275 E N 7.975 128.041 120.200 -0.223 0.000 2.376 275 E HA 0.188 4.529 4.350 -0.015 0.000 0.236 275 E C -1.639 174.573 176.600 -0.647 0.000 0.962 275 E CA -1.603 54.575 56.400 -0.370 0.000 0.768 275 E CB 0.621 30.251 29.700 -0.117 0.000 1.236 275 E HN 0.300 nan 8.360 nan 0.000 0.431 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.529 63.100 -0.951 0.000 0.800 276 P CB 0.000 30.920 31.700 -1.299 0.000 0.726