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 3e4v_1_B DATA FIRST_RESID 3 DATA SEQUENCE NELPPENAYR ILESGPIVLV STRGADGRAN LXTXGFHXXX QHEPPLVGAI DATA SEQUENCE IGPWDYSHQA LSETGECVLA VPTVDLAETV VDIGNCSGDA LDKFGHFGLT DATA SEQUENCE PVPAQTVDAP LVRQCWANLE CRVVDDGWAR RYNLWVLEVQ RIWIDTARKE DATA SEQUENCE TRLIHHQGDG RFSVDGDTLD LGERXTKWR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.604 175.510 0.156 0.000 1.280 3 N CA 0.000 53.118 53.050 0.113 0.000 0.885 3 N CB 0.000 38.513 38.487 0.044 0.000 1.341 4 E N 0.529 120.779 120.200 0.083 0.000 2.212 4 E HA 0.777 5.128 4.350 0.001 0.000 0.268 4 E C -1.246 175.258 176.600 -0.160 0.000 0.902 4 E CA -0.491 55.846 56.400 -0.104 0.000 0.779 4 E CB 1.245 30.863 29.700 -0.137 0.000 1.172 4 E HN 0.607 nan 8.360 nan 0.000 0.409 5 L N 4.575 125.642 121.223 -0.259 0.000 2.354 5 L HA 0.512 4.852 4.340 0.001 0.000 0.269 5 L C -2.291 174.452 176.870 -0.211 0.000 1.005 5 L CA -2.486 52.239 54.840 -0.190 0.000 0.819 5 L CB 1.995 43.948 42.059 -0.177 0.000 1.311 5 L HN 0.477 nan 8.230 nan 0.000 0.423 6 P HA 0.050 nan 4.420 nan 0.000 0.266 6 P C -2.091 175.145 177.300 -0.107 0.000 1.195 6 P CA -0.970 62.063 63.100 -0.111 0.000 0.768 6 P CB 0.124 31.793 31.700 -0.052 0.000 0.838 7 P HA -0.124 nan 4.420 nan 0.000 0.222 7 P C 0.756 178.045 177.300 -0.018 0.000 1.147 7 P CA 1.275 64.320 63.100 -0.091 0.000 0.790 7 P CB 0.088 31.734 31.700 -0.090 0.000 0.780 8 E N -0.226 119.984 120.200 0.017 0.000 2.401 8 E HA -0.091 4.259 4.350 0.001 0.000 0.199 8 E C 1.363 178.078 176.600 0.192 0.000 1.023 8 E CA 0.568 57.025 56.400 0.094 0.000 0.859 8 E CB -0.843 28.908 29.700 0.085 0.000 0.780 8 E HN 0.306 nan 8.360 nan 0.000 0.523 9 N N 0.037 118.788 118.700 0.085 0.000 2.383 9 N HA 0.074 4.815 4.740 0.001 0.000 0.192 9 N C 1.149 176.631 175.510 -0.047 0.000 1.141 9 N CA 0.587 53.646 53.050 0.015 0.000 0.851 9 N CB 0.426 38.870 38.487 -0.072 0.000 0.976 9 N HN 0.144 nan 8.380 nan 0.000 0.465 10 A N 1.257 124.106 122.820 0.049 0.000 1.948 10 A HA -0.235 4.085 4.320 0.001 0.000 0.220 10 A C 1.937 179.549 177.584 0.047 0.000 1.177 10 A CA 1.303 53.353 52.037 0.021 0.000 0.636 10 A CB -1.000 18.019 19.000 0.031 0.000 0.815 10 A HN 0.523 nan 8.150 nan 0.000 0.449 11 Y N -0.443 119.853 120.300 -0.007 0.000 2.256 11 Y HA -0.117 4.434 4.550 0.001 0.000 0.288 11 Y C 1.931 177.852 175.900 0.035 0.000 1.155 11 Y CA 1.264 59.354 58.100 -0.017 0.000 1.203 11 Y CB -0.586 37.841 38.460 -0.054 0.000 0.980 11 Y HN 0.188 nan 8.280 nan 0.000 0.530 12 R N 0.231 120.381 120.500 -0.583 0.000 2.316 12 R HA 0.028 4.368 4.340 0.001 0.000 0.202 12 R C 1.106 177.354 176.300 -0.087 0.000 1.029 12 R CA 0.820 56.667 56.100 -0.422 0.000 1.018 12 R CB 0.018 30.029 30.300 -0.482 0.000 0.888 12 R HN 0.433 nan 8.270 nan 0.000 0.471 13 I N -0.557 119.996 120.570 -0.028 0.000 3.300 13 I HA -0.018 4.152 4.170 0.001 0.000 0.279 13 I C 1.947 178.130 176.117 0.111 0.000 1.172 13 I CA 0.830 62.185 61.300 0.091 0.000 1.431 13 I CB -0.486 37.537 38.000 0.039 0.000 1.240 13 I HN 0.045 nan 8.210 nan 0.000 0.453 14 L N 0.088 121.364 121.223 0.088 0.000 2.515 14 L HA 0.153 4.493 4.340 0.001 0.000 0.223 14 L C 2.251 179.222 176.870 0.167 0.000 1.079 14 L CA 0.254 55.175 54.840 0.135 0.000 0.857 14 L CB 0.021 42.140 42.059 0.100 0.000 1.050 14 L HN 0.186 nan 8.230 nan 0.000 0.476 15 E N 1.006 121.282 120.200 0.128 0.000 2.160 15 E HA -0.247 4.104 4.350 0.001 0.000 0.195 15 E C 2.031 178.702 176.600 0.118 0.000 0.991 15 E CA 1.563 58.031 56.400 0.112 0.000 0.810 15 E CB 0.151 29.921 29.700 0.116 0.000 0.742 15 E HN 0.444 nan 8.360 nan 0.000 0.466 16 S N -0.796 114.993 115.700 0.149 0.000 2.603 16 S HA 0.072 4.543 4.470 0.001 0.000 0.229 16 S C 1.340 176.111 174.600 0.285 0.000 0.972 16 S CA 0.575 58.888 58.200 0.190 0.000 0.935 16 S CB 0.060 63.395 63.200 0.225 0.000 0.769 16 S HN 0.484 nan 8.310 nan 0.000 0.536 17 G N 2.215 111.158 108.800 0.238 0.000 2.256 17 G HA2 -0.175 3.785 3.960 0.001 0.000 0.272 17 G HA3 -0.175 3.785 3.960 0.001 0.000 0.272 17 G C -1.981 173.076 174.900 0.261 0.000 1.076 17 G CA -0.260 44.973 45.100 0.221 0.000 0.882 17 G HN 0.631 nan 8.290 nan 0.000 0.497 18 P HA 0.392 nan 4.420 nan 0.000 0.272 18 P C 0.534 177.946 177.300 0.186 0.000 1.223 18 P CA -0.541 62.502 63.100 -0.096 0.000 0.784 18 P CB 1.182 32.849 31.700 -0.054 0.000 0.923 19 I N 3.142 123.803 120.570 0.152 0.000 2.752 19 I HA 0.035 4.205 4.170 0.001 0.000 0.287 19 I C 0.039 176.246 176.117 0.151 0.000 1.188 19 I CA 0.207 61.656 61.300 0.248 0.000 1.427 19 I CB 0.430 38.606 38.000 0.292 0.000 1.365 19 I HN 0.230 nan 8.210 nan 0.000 0.585 20 V N 6.145 126.140 119.914 0.134 0.000 3.040 20 V HA 0.631 4.751 4.120 0.001 0.000 0.312 20 V C -0.755 175.338 176.094 -0.003 0.000 1.115 20 V CA -1.057 61.253 62.300 0.017 0.000 0.998 20 V CB 1.797 33.560 31.823 -0.101 0.000 1.042 20 V HN 0.610 nan 8.190 nan 0.000 0.433 21 L N 2.384 123.586 121.223 -0.035 0.000 2.325 21 L HA 0.700 5.040 4.340 0.001 0.000 0.279 21 L C -0.604 176.240 176.870 -0.044 0.000 1.054 21 L CA -0.895 53.913 54.840 -0.054 0.000 0.804 21 L CB 1.847 43.850 42.059 -0.093 0.000 1.200 21 L HN 0.542 nan 8.230 nan 0.000 0.436 22 V N 1.616 121.506 119.914 -0.040 0.000 2.357 22 V HA 0.240 4.360 4.120 0.001 0.000 0.284 22 V C 0.158 176.240 176.094 -0.019 0.000 1.018 22 V CA -0.371 61.907 62.300 -0.036 0.000 0.841 22 V CB 1.412 33.207 31.823 -0.046 0.000 0.991 22 V HN 0.800 nan 8.190 nan 0.000 0.437 23 S N 4.434 120.142 115.700 0.014 0.000 2.499 23 S HA 0.726 5.196 4.470 0.001 0.000 0.279 23 S C 0.095 174.724 174.600 0.048 0.000 1.219 23 S CA -0.193 58.058 58.200 0.084 0.000 1.062 23 S CB 0.807 64.106 63.200 0.165 0.000 0.978 23 S HN 1.001 nan 8.310 nan 0.000 0.489 24 T N 2.053 116.644 114.554 0.063 0.000 2.887 24 T HA 0.658 5.008 4.350 0.001 0.000 0.292 24 T C -0.742 173.979 174.700 0.034 0.000 1.087 24 T CA -1.053 61.051 62.100 0.006 0.000 1.009 24 T CB 1.489 70.322 68.868 -0.058 0.000 1.203 24 T HN 0.671 nan 8.240 nan 0.000 0.518 25 R N 0.130 120.625 120.500 -0.009 0.000 2.514 25 R HA 0.587 4.927 4.340 0.001 0.000 0.296 25 R C 0.353 176.636 176.300 -0.028 0.000 1.012 25 R CA -0.558 55.539 56.100 -0.004 0.000 0.897 25 R CB 1.410 31.699 30.300 -0.018 0.000 1.184 25 R HN 1.065 nan 8.270 nan 0.000 0.440 26 G N 1.254 110.046 108.800 -0.013 0.000 2.667 26 G HA2 0.269 4.229 3.960 0.001 0.000 0.250 26 G HA3 0.269 4.229 3.960 0.001 0.000 0.250 26 G C 0.949 175.835 174.900 -0.024 0.000 1.212 26 G CA 0.120 45.200 45.100 -0.034 0.000 0.874 26 G HN 0.781 nan 8.290 nan 0.000 0.561 27 A N 0.242 123.044 122.820 -0.030 0.000 2.032 27 A HA -0.123 4.197 4.320 0.001 0.000 0.221 27 A C 1.926 179.508 177.584 -0.004 0.000 1.165 27 A CA 2.213 54.239 52.037 -0.019 0.000 0.645 27 A CB -0.353 18.636 19.000 -0.019 0.000 0.807 27 A HN 0.698 nan 8.150 nan 0.000 0.453 28 D N -2.146 118.260 120.400 0.009 0.000 2.363 28 D HA 0.232 4.872 4.640 0.001 0.000 0.226 28 D C 1.222 177.532 176.300 0.016 0.000 1.020 28 D CA 1.019 55.031 54.000 0.021 0.000 0.892 28 D CB -0.676 40.150 40.800 0.044 0.000 0.900 28 D HN 0.822 nan 8.370 nan 0.000 0.531 29 G N 0.200 109.004 108.800 0.007 0.000 2.176 29 G HA2 -0.310 3.651 3.960 0.001 0.000 0.253 29 G HA3 -0.310 3.651 3.960 0.001 0.000 0.253 29 G C 0.228 175.130 174.900 0.004 0.000 0.979 29 G CA -0.066 45.033 45.100 -0.002 0.000 0.641 29 G HN 0.446 nan 8.290 nan 0.000 0.530 30 R N 0.791 121.309 120.500 0.031 0.000 2.308 30 R HA 0.621 4.961 4.340 0.001 0.000 0.305 30 R C 0.657 176.998 176.300 0.069 0.000 1.053 30 R CA 0.290 56.421 56.100 0.052 0.000 0.957 30 R CB 1.233 31.586 30.300 0.089 0.000 1.022 30 R HN 0.442 nan 8.270 nan 0.000 0.461 31 A N 2.901 125.755 122.820 0.057 0.000 2.322 31 A HA 0.317 4.637 4.320 0.001 0.000 0.269 31 A C -0.098 177.634 177.584 0.246 0.000 1.094 31 A CA -0.246 51.853 52.037 0.103 0.000 0.807 31 A CB 0.604 19.571 19.000 -0.055 0.000 1.047 31 A HN 0.753 nan 8.150 nan 0.000 0.487 32 N N -0.758 118.121 118.700 0.300 0.000 2.825 32 N HA 0.733 5.473 4.740 0.001 0.000 0.253 32 N C -1.346 174.284 175.510 0.200 0.000 1.426 32 N CA -0.466 52.745 53.050 0.269 0.000 0.851 32 N CB 1.031 39.652 38.487 0.223 0.000 1.470 32 N HN 0.539 nan 8.380 nan 0.000 0.517 38 F N 3.680 123.735 119.950 0.175 0.000 2.451 38 F HA 0.615 5.142 4.527 0.000 0.000 0.356 38 F C 0.737 176.650 175.800 0.188 0.000 1.178 38 F CA -1.362 56.709 58.000 0.119 0.000 1.210 38 F CB -0.388 38.710 39.000 0.164 0.000 1.504 38 F HN 0.489 nan 8.300 nan 0.000 0.598 44 H N 1.403 120.412 119.070 -0.102 0.000 2.307 44 H HA 0.140 4.697 4.556 0.001 0.000 0.303 44 H C -0.270 175.024 175.328 -0.058 0.000 1.073 44 H CA 1.522 57.487 56.048 -0.138 0.000 1.338 44 H CB 0.514 30.092 29.762 -0.307 0.000 1.389 44 H HN 0.418 nan 8.280 nan 0.000 0.503 45 E N 0.661 120.915 120.200 0.090 0.000 2.274 45 E HA 0.266 4.617 4.350 0.001 0.000 0.269 45 E C -2.624 173.992 176.600 0.026 0.000 0.891 45 E CA -2.041 54.387 56.400 0.047 0.000 0.784 45 E CB 2.316 32.036 29.700 0.034 0.000 1.225 45 E HN 0.112 nan 8.360 nan 0.000 0.412 46 P HA 0.074 nan 4.420 nan 0.000 0.268 46 P C -2.520 174.790 177.300 0.016 0.000 1.208 46 P CA -1.154 61.955 63.100 0.015 0.000 0.777 46 P CB -0.065 31.639 31.700 0.006 0.000 0.875 47 P HA 0.172 nan 4.420 nan 0.000 0.284 47 P C -0.906 176.398 177.300 0.007 0.000 1.343 47 P CA 0.414 63.526 63.100 0.019 0.000 0.826 47 P CB 0.392 32.108 31.700 0.028 0.000 0.956 48 L N 4.043 125.265 121.223 -0.001 0.000 2.334 48 L HA 0.604 4.944 4.340 0.001 0.000 0.276 48 L C 0.024 176.899 176.870 0.009 0.000 1.014 48 L CA -1.200 53.642 54.840 0.004 0.000 0.815 48 L CB 2.370 44.427 42.059 -0.003 0.000 1.268 48 L HN 0.063 nan 8.230 nan 0.000 0.428 49 V N 1.052 120.985 119.914 0.032 0.000 2.656 49 V HA 0.618 4.739 4.120 0.001 0.000 0.307 49 V C 0.302 176.449 176.094 0.089 0.000 1.051 49 V CA -0.580 61.754 62.300 0.056 0.000 0.893 49 V CB 1.935 33.787 31.823 0.049 0.000 0.999 49 V HN 0.873 nan 8.190 nan 0.000 0.426 50 G N 2.539 111.405 108.800 0.111 0.000 2.343 50 G HA2 0.712 4.672 3.960 0.001 0.000 0.319 50 G HA3 0.712 4.672 3.960 0.001 0.000 0.319 50 G C -0.551 174.478 174.900 0.215 0.000 1.126 50 G CA -0.176 45.014 45.100 0.150 0.000 0.889 50 G HN 1.161 nan 8.290 nan 0.000 0.457 51 A N 2.746 125.725 122.820 0.265 0.000 2.374 51 A HA 0.653 4.974 4.320 0.001 0.000 0.305 51 A C -0.648 177.176 177.584 0.400 0.000 1.053 51 A CA -0.593 51.632 52.037 0.314 0.000 0.726 51 A CB 1.178 20.326 19.000 0.247 0.000 1.229 51 A HN 0.549 nan 8.150 nan 0.000 0.431 52 I N 3.219 124.030 120.570 0.402 0.000 2.304 52 I HA 0.387 4.557 4.170 0.001 0.000 0.291 52 I C -0.467 175.875 176.117 0.375 0.000 1.018 52 I CA -0.205 61.356 61.300 0.435 0.000 1.260 52 I CB 0.327 38.625 38.000 0.496 0.000 1.390 52 I HN 0.475 nan 8.210 nan 0.000 0.475 53 I N 5.661 126.471 120.570 0.399 0.000 2.497 53 I HA 0.439 4.609 4.170 0.001 0.000 0.284 53 I C 0.412 176.593 176.117 0.106 0.000 1.060 53 I CA -0.293 61.100 61.300 0.155 0.000 1.071 53 I CB 2.121 40.105 38.000 -0.025 0.000 1.216 53 I HN 0.600 nan 8.210 nan 0.000 0.442 54 G N 5.451 113.846 108.800 -0.675 0.000 2.552 54 G HA2 0.547 4.507 3.960 0.001 0.000 0.324 54 G HA3 0.547 4.507 3.960 0.001 0.000 0.324 54 G C -2.223 171.921 174.900 -1.258 0.000 1.217 54 G CA -1.352 42.993 45.100 -1.258 0.000 0.989 54 G HN 0.327 nan 8.290 nan 0.000 0.490 55 P HA -0.010 nan 4.420 nan 0.000 0.237 55 P C 1.069 178.186 177.300 -0.305 0.000 1.178 55 P CA 0.505 63.135 63.100 -0.784 0.000 0.766 55 P CB -0.037 31.351 31.700 -0.521 0.000 0.876 56 W N -0.029 121.232 121.300 -0.064 0.000 2.699 56 W HA 0.114 4.774 4.660 0.000 0.000 0.249 56 W C -0.501 176.037 176.519 0.033 0.000 1.280 56 W CA -0.126 57.215 57.345 -0.007 0.000 1.345 56 W CB -1.180 28.277 29.460 -0.004 0.000 1.128 56 W HN -0.198 nan 8.180 nan 0.000 0.642 57 D N 0.505 120.746 120.400 -0.265 0.000 2.233 57 D HA -0.029 4.611 4.640 0.001 0.000 0.240 57 D C 0.526 176.843 176.300 0.028 0.000 1.074 57 D CA -0.714 53.247 54.000 -0.064 0.000 0.838 57 D CB 1.180 41.887 40.800 -0.155 0.000 1.124 57 D HN -0.037 nan 8.370 nan 0.000 0.475 58 Y N 2.555 122.857 120.300 0.003 0.000 2.193 58 Y HA -0.296 4.254 4.550 0.001 0.000 0.285 58 Y C 2.001 177.904 175.900 0.005 0.000 1.166 58 Y CA 1.706 59.814 58.100 0.013 0.000 1.181 58 Y CB -0.108 38.365 38.460 0.022 0.000 0.976 58 Y HN 0.275 nan 8.280 nan 0.000 0.520 59 S N -0.731 114.929 115.700 -0.067 0.000 2.440 59 S HA -0.256 4.215 4.470 0.001 0.000 0.238 59 S C 1.926 176.384 174.600 -0.236 0.000 1.010 59 S CA 1.127 59.228 58.200 -0.166 0.000 0.972 59 S CB -0.686 62.466 63.200 -0.080 0.000 0.774 59 S HN 0.687 nan 8.310 nan 0.000 0.501 60 H N 1.309 120.206 119.070 -0.288 0.000 2.422 60 H HA -0.091 4.466 4.556 0.000 0.000 0.298 60 H C 2.248 177.418 175.328 -0.263 0.000 1.098 60 H CA 1.770 57.651 56.048 -0.278 0.000 1.315 60 H CB -0.086 29.554 29.762 -0.205 0.000 1.382 60 H HN 0.538 nan 8.280 nan 0.000 0.523 61 Q N 0.136 119.813 119.800 -0.206 0.000 2.046 61 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 61 Q C 2.462 178.300 176.000 -0.271 0.000 0.975 61 Q CA 1.446 57.118 55.803 -0.220 0.000 0.836 61 Q CB -0.119 28.447 28.738 -0.286 0.000 0.896 61 Q HN 0.480 nan 8.270 nan 0.000 0.428 62 A N 0.694 123.321 122.820 -0.322 0.000 1.902 62 A HA -0.174 4.146 4.320 0.001 0.000 0.217 62 A C 1.995 179.412 177.584 -0.278 0.000 1.181 62 A CA 1.274 53.162 52.037 -0.248 0.000 0.623 62 A CB -0.750 18.126 19.000 -0.207 0.000 0.818 62 A HN 0.484 nan 8.150 nan 0.000 0.443 63 L N -0.224 120.758 121.223 -0.402 0.000 2.017 63 L HA -0.122 4.218 4.340 0.001 0.000 0.208 63 L C 2.695 179.237 176.870 -0.546 0.000 1.073 63 L CA 2.530 57.029 54.840 -0.568 0.000 0.745 63 L CB -0.617 40.890 42.059 -0.920 0.000 0.894 63 L HN 0.369 nan 8.230 nan 0.000 0.432 64 S N -1.306 114.096 115.700 -0.497 0.000 2.402 64 S HA -0.146 4.324 4.470 0.001 0.000 0.229 64 S C 1.822 176.369 174.600 -0.089 0.000 1.021 64 S CA 1.342 59.421 58.200 -0.201 0.000 0.974 64 S CB -0.221 62.903 63.200 -0.126 0.000 0.800 64 S HN 0.625 nan 8.310 nan 0.000 0.484 65 E N -0.139 119.987 120.200 -0.123 0.000 2.122 65 E HA -0.030 4.320 4.350 0.001 0.000 0.190 65 E C 2.141 178.702 176.600 -0.065 0.000 0.977 65 E CA 1.437 57.794 56.400 -0.072 0.000 0.820 65 E CB -0.041 29.616 29.700 -0.071 0.000 0.770 65 E HN 0.778 nan 8.360 nan 0.000 0.462 66 T N -3.402 111.094 114.554 -0.097 0.000 3.023 66 T HA 0.220 4.571 4.350 0.001 0.000 0.249 66 T C 1.617 176.274 174.700 -0.071 0.000 1.050 66 T CA 0.516 62.570 62.100 -0.076 0.000 1.088 66 T CB 0.621 69.440 68.868 -0.082 0.000 0.946 66 T HN 0.223 nan 8.240 nan 0.000 0.480 67 G N 1.341 110.080 108.800 -0.102 0.000 2.179 67 G HA2 -0.212 3.748 3.960 0.001 0.000 0.257 67 G HA3 -0.212 3.748 3.960 0.001 0.000 0.257 67 G C -0.299 174.555 174.900 -0.077 0.000 1.010 67 G CA 0.441 45.495 45.100 -0.076 0.000 0.736 67 G HN 0.716 nan 8.290 nan 0.000 0.513 68 E N -1.102 119.035 120.200 -0.105 0.000 2.343 68 E HA 0.698 5.048 4.350 0.001 0.000 0.270 68 E C 0.131 176.671 176.600 -0.101 0.000 0.895 68 E CA -0.398 55.956 56.400 -0.078 0.000 0.767 68 E CB 2.465 32.135 29.700 -0.050 0.000 1.248 68 E HN 0.885 nan 8.360 nan 0.000 0.440 69 C N -1.330 117.928 119.300 -0.070 0.000 3.295 69 C HA 0.750 5.210 4.460 0.001 0.000 0.341 69 C C -1.318 173.659 174.990 -0.022 0.000 1.418 69 C CA -0.746 58.236 59.018 -0.060 0.000 1.240 69 C CB 0.387 28.067 27.740 -0.100 0.000 1.562 69 C HN 0.509 nan 8.230 nan 0.000 0.457 70 V N 1.793 121.705 119.914 -0.002 0.000 2.487 70 V HA 0.486 4.606 4.120 0.001 0.000 0.298 70 V C -0.278 175.817 176.094 0.001 0.000 1.028 70 V CA -0.357 61.954 62.300 0.019 0.000 0.860 70 V CB 1.631 33.488 31.823 0.058 0.000 0.991 70 V HN 0.798 nan 8.190 nan 0.000 0.427 71 L N 4.633 125.847 121.223 -0.015 0.000 2.261 71 L HA 0.666 5.006 4.340 0.001 0.000 0.289 71 L C 0.508 177.368 176.870 -0.017 0.000 1.059 71 L CA -0.170 54.647 54.840 -0.039 0.000 0.816 71 L CB 1.021 43.035 42.059 -0.075 0.000 1.191 71 L HN 0.746 nan 8.230 nan 0.000 0.431 72 A N 4.487 127.302 122.820 -0.008 0.000 2.271 72 A HA 0.634 4.954 4.320 0.001 0.000 0.317 72 A C -0.318 177.272 177.584 0.010 0.000 1.245 72 A CA -0.458 51.586 52.037 0.012 0.000 0.857 72 A CB 1.002 20.015 19.000 0.022 0.000 1.175 72 A HN 0.423 nan 8.150 nan 0.000 0.512 73 V N 6.270 126.210 119.914 0.044 0.000 2.333 73 V HA 0.349 4.470 4.120 0.001 0.000 0.274 73 V C -1.908 174.256 176.094 0.118 0.000 1.028 73 V CA -1.245 61.106 62.300 0.085 0.000 0.851 73 V CB 0.967 32.880 31.823 0.149 0.000 1.000 73 V HN 0.852 nan 8.190 nan 0.000 0.456 74 P HA 0.434 nan 4.420 nan 0.000 0.278 74 P C -0.305 177.002 177.300 0.013 0.000 1.266 74 P CA -0.154 62.961 63.100 0.024 0.000 0.807 74 P CB 1.465 33.136 31.700 -0.049 0.000 1.094 75 T N -3.776 110.768 114.554 -0.016 0.000 2.905 75 T HA 0.203 4.554 4.350 0.001 0.000 0.283 75 T C 1.123 175.769 174.700 -0.090 0.000 1.031 75 T CA -0.656 61.408 62.100 -0.061 0.000 1.002 75 T CB 0.618 69.451 68.868 -0.058 0.000 1.200 75 T HN 0.147 nan 8.240 nan 0.000 0.560 76 V N 1.422 121.280 119.914 -0.094 0.000 2.469 76 V HA -0.182 3.938 4.120 0.001 0.000 0.251 76 V C 2.234 178.271 176.094 -0.095 0.000 1.064 76 V CA 2.774 65.016 62.300 -0.097 0.000 1.066 76 V CB -1.164 30.620 31.823 -0.065 0.000 0.667 76 V HN 0.998 nan 8.190 nan 0.000 0.461 77 D N -0.327 120.031 120.400 -0.071 0.000 2.263 77 D HA -0.187 4.454 4.640 0.001 0.000 0.208 77 D C 1.673 177.933 176.300 -0.066 0.000 0.971 77 D CA 1.156 55.123 54.000 -0.056 0.000 0.867 77 D CB -0.319 40.461 40.800 -0.034 0.000 0.929 77 D HN 0.540 nan 8.370 nan 0.000 0.492 78 L N 0.247 121.417 121.223 -0.088 0.000 2.628 78 L HA 0.281 4.621 4.340 0.001 0.000 0.229 78 L C 2.468 179.234 176.870 -0.173 0.000 1.137 78 L CA -0.070 54.705 54.840 -0.108 0.000 0.909 78 L CB 0.067 42.069 42.059 -0.096 0.000 1.137 78 L HN -0.040 nan 8.230 nan 0.000 0.470 79 A N 0.694 123.389 122.820 -0.208 0.000 1.892 79 A HA -0.241 4.080 4.320 0.001 0.000 0.218 79 A C 2.133 179.549 177.584 -0.281 0.000 1.188 79 A CA 1.895 53.725 52.037 -0.345 0.000 0.631 79 A CB -0.201 18.580 19.000 -0.365 0.000 0.822 79 A HN 0.370 nan 8.150 nan 0.000 0.447 80 E N -0.519 119.587 120.200 -0.158 0.000 2.051 80 E HA -0.101 4.249 4.350 0.001 0.000 0.192 80 E C 2.112 178.649 176.600 -0.105 0.000 0.991 80 E CA 1.783 58.131 56.400 -0.087 0.000 0.799 80 E CB -0.861 28.823 29.700 -0.028 0.000 0.748 80 E HN 0.568 nan 8.360 nan 0.000 0.449 81 T N 0.353 114.823 114.554 -0.140 0.000 2.746 81 T HA -0.122 4.229 4.350 0.001 0.000 0.267 81 T C 1.986 176.437 174.700 -0.415 0.000 1.039 81 T CA 1.265 63.197 62.100 -0.281 0.000 1.142 81 T CB -0.308 68.436 68.868 -0.207 0.000 0.866 81 T HN -0.035 nan 8.240 nan 0.000 0.444 82 V N 2.121 121.857 119.914 -0.298 0.000 2.295 82 V HA -0.166 3.954 4.120 0.001 0.000 0.246 82 V C 2.833 178.801 176.094 -0.209 0.000 1.049 82 V CA 1.858 63.998 62.300 -0.267 0.000 1.024 82 V CB -0.950 30.724 31.823 -0.248 0.000 0.648 82 V HN 0.539 nan 8.190 nan 0.000 0.447 83 V N -1.299 118.514 119.914 -0.168 0.000 2.358 83 V HA -0.210 3.910 4.120 0.001 0.000 0.246 83 V C 2.085 178.142 176.094 -0.063 0.000 1.047 83 V CA 2.318 64.588 62.300 -0.050 0.000 1.035 83 V CB -0.943 30.906 31.823 0.044 0.000 0.658 83 V HN 0.436 nan 8.190 nan 0.000 0.452 84 D N 0.666 121.003 120.400 -0.104 0.000 2.144 84 D HA -0.036 4.604 4.640 0.001 0.000 0.200 84 D C 2.126 178.365 176.300 -0.102 0.000 0.978 84 D CA 1.751 55.733 54.000 -0.031 0.000 0.833 84 D CB -0.284 40.595 40.800 0.131 0.000 0.961 84 D HN 0.522 nan 8.370 nan 0.000 0.470 85 I N 0.758 121.099 120.570 -0.381 0.000 2.335 85 I HA -0.170 4.000 4.170 0.001 0.000 0.251 85 I C 2.177 178.239 176.117 -0.092 0.000 1.129 85 I CA 1.264 62.380 61.300 -0.307 0.000 1.402 85 I CB -0.177 37.567 38.000 -0.426 0.000 1.069 85 I HN 0.015 nan 8.210 nan 0.000 0.424 86 G N -0.272 108.483 108.800 -0.075 0.000 2.920 86 G HA2 -0.061 3.899 3.960 0.001 0.000 0.208 86 G HA3 -0.061 3.899 3.960 0.001 0.000 0.208 86 G C 0.938 175.849 174.900 0.018 0.000 1.159 86 G CA 0.073 45.164 45.100 -0.015 0.000 0.784 86 G HN 0.346 nan 8.290 nan 0.000 0.535 87 N N -0.456 118.260 118.700 0.026 0.000 2.184 87 N HA 0.132 4.872 4.740 0.001 0.000 0.234 87 N C -0.225 175.318 175.510 0.056 0.000 1.282 87 N CA 0.032 53.107 53.050 0.042 0.000 0.877 87 N CB 1.306 39.818 38.487 0.041 0.000 1.184 87 N HN 0.410 nan 8.380 nan 0.000 0.510 88 C N -1.717 117.623 119.300 0.067 0.000 3.241 88 C HA 0.757 5.217 4.460 0.001 0.000 0.312 88 C C -0.117 174.912 174.990 0.065 0.000 1.350 88 C CA -0.876 58.180 59.018 0.062 0.000 1.415 88 C CB 1.519 29.303 27.740 0.074 0.000 1.770 88 C HN 0.042 nan 8.230 nan 0.000 0.466 89 S N -0.552 115.172 115.700 0.040 0.000 2.503 89 S HA 0.651 5.121 4.470 0.001 0.000 0.301 89 S C 0.929 175.524 174.600 -0.009 0.000 1.087 89 S CA 0.396 58.620 58.200 0.041 0.000 1.042 89 S CB 1.317 64.539 63.200 0.036 0.000 1.043 89 S HN 1.666 nan 8.310 nan 0.000 0.489 90 G N 2.128 110.939 108.800 0.018 0.000 2.848 90 G HA2 -0.042 3.918 3.960 0.001 0.000 0.208 90 G HA3 -0.042 3.918 3.960 0.001 0.000 0.208 90 G C 0.926 175.620 174.900 -0.344 0.000 1.152 90 G CA 0.592 45.679 45.100 -0.022 0.000 0.789 90 G HN 0.858 nan 8.290 nan 0.000 0.531 91 D N 1.175 121.203 120.400 -0.621 0.000 2.182 91 D HA 0.003 4.644 4.640 0.001 0.000 0.201 91 D C 1.691 177.689 176.300 -0.502 0.000 0.986 91 D CA 1.352 54.715 54.000 -1.061 0.000 0.847 91 D CB -0.240 40.150 40.800 -0.683 0.000 0.942 91 D HN 0.298 nan 8.370 nan 0.000 0.467 92 A N -1.005 121.652 122.820 -0.272 0.000 2.630 92 A HA 0.466 4.786 4.320 0.001 0.000 0.287 92 A C -0.220 177.302 177.584 -0.103 0.000 1.040 92 A CA -0.471 51.474 52.037 -0.155 0.000 0.971 92 A CB 0.180 19.109 19.000 -0.117 0.000 1.241 92 A HN 0.190 nan 8.150 nan 0.000 0.558 93 L N -0.140 121.027 121.223 -0.093 0.000 2.408 93 L HA 0.658 4.999 4.340 0.001 0.000 0.268 93 L C -1.472 175.397 176.870 -0.000 0.000 0.986 93 L CA -0.335 54.468 54.840 -0.061 0.000 0.820 93 L CB 2.035 44.042 42.059 -0.087 0.000 1.303 93 L HN 0.093 nan 8.230 nan 0.000 0.411 94 D N 3.408 123.826 120.400 0.031 0.000 2.422 94 D HA 0.185 4.825 4.640 0.001 0.000 0.227 94 D C 0.592 176.987 176.300 0.158 0.000 1.190 94 D CA 0.117 54.179 54.000 0.103 0.000 0.905 94 D CB 0.841 41.695 40.800 0.090 0.000 1.034 94 D HN 0.584 nan 8.370 nan 0.000 0.507 95 K N 2.416 122.941 120.400 0.209 0.000 2.103 95 K HA -0.093 4.228 4.320 0.001 0.000 0.204 95 K C 1.599 178.388 176.600 0.315 0.000 1.052 95 K CA 0.807 57.278 56.287 0.306 0.000 0.945 95 K CB -0.018 32.644 32.500 0.269 0.000 0.722 95 K HN 0.355 nan 8.250 nan 0.000 0.443 96 F N 1.176 121.236 119.950 0.184 0.000 2.095 96 F HA -0.195 4.333 4.527 0.001 0.000 0.298 96 F C 2.560 178.428 175.800 0.113 0.000 1.104 96 F CA 1.754 59.836 58.000 0.137 0.000 1.232 96 F CB -0.850 38.196 39.000 0.076 0.000 0.987 96 F HN 0.147 nan 8.300 nan 0.000 0.475 97 G N -1.926 107.035 108.800 0.268 0.000 2.404 97 G HA2 -0.322 3.638 3.960 0.001 0.000 0.215 97 G HA3 -0.322 3.638 3.960 0.001 0.000 0.215 97 G C 1.376 176.309 174.900 0.055 0.000 1.174 97 G CA 1.177 46.358 45.100 0.136 0.000 0.780 97 G HN 0.426 nan 8.290 nan 0.000 0.537 98 H N -0.088 118.944 119.070 -0.063 0.000 2.352 98 H HA -0.005 4.552 4.556 0.001 0.000 0.299 98 H C 1.632 176.745 175.328 -0.359 0.000 1.097 98 H CA 1.492 57.372 56.048 -0.280 0.000 1.311 98 H CB -0.214 29.256 29.762 -0.487 0.000 1.377 98 H HN 0.347 nan 8.280 nan 0.000 0.504 99 F N -0.482 119.459 119.950 -0.015 0.000 2.765 99 F HA 0.258 4.785 4.527 0.001 0.000 0.302 99 F C 1.799 177.563 175.800 -0.061 0.000 1.111 99 F CA 0.568 58.529 58.000 -0.066 0.000 1.359 99 F CB 0.242 39.232 39.000 -0.016 0.000 1.097 99 F HN 0.371 nan 8.300 nan 0.000 0.577 100 G N 1.374 110.220 108.800 0.078 0.000 2.221 100 G HA2 -0.293 3.667 3.960 0.001 0.000 0.265 100 G HA3 -0.293 3.667 3.960 0.001 0.000 0.265 100 G C -0.049 174.914 174.900 0.105 0.000 1.041 100 G CA -0.103 45.036 45.100 0.065 0.000 0.807 100 G HN 0.306 nan 8.290 nan 0.000 0.502 101 L N 0.003 121.321 121.223 0.159 0.000 2.344 101 L HA 0.649 4.990 4.340 0.001 0.000 0.272 101 L C 0.457 177.534 176.870 0.345 0.000 1.035 101 L CA -0.763 54.188 54.840 0.185 0.000 0.807 101 L CB 1.859 43.948 42.059 0.049 0.000 1.237 101 L HN 0.101 nan 8.230 nan 0.000 0.442 102 T N 2.706 117.431 114.554 0.286 0.000 2.772 102 T HA 0.359 4.710 4.350 0.001 0.000 0.288 102 T C -2.537 172.258 174.700 0.159 0.000 0.994 102 T CA -1.277 60.936 62.100 0.188 0.000 0.951 102 T CB 1.316 70.233 68.868 0.081 0.000 0.933 102 T HN 0.330 nan 8.240 nan 0.000 0.447 103 P HA 0.404 nan 4.420 nan 0.000 0.280 103 P C -0.955 176.237 177.300 -0.180 0.000 1.244 103 P CA -0.412 62.473 63.100 -0.359 0.000 0.784 103 P CB 1.015 32.186 31.700 -0.882 0.000 0.913 104 V N 5.441 125.279 119.914 -0.127 0.000 2.680 104 V HA 0.362 4.482 4.120 0.001 0.000 0.309 104 V C -2.282 173.731 176.094 -0.135 0.000 1.052 104 V CA -2.397 59.829 62.300 -0.123 0.000 0.908 104 V CB 1.856 33.608 31.823 -0.118 0.000 1.001 104 V HN 0.451 nan 8.190 nan 0.000 0.431 105 P HA 0.238 nan 4.420 nan 0.000 0.268 105 P C -0.432 176.784 177.300 -0.141 0.000 1.204 105 P CA 0.292 63.318 63.100 -0.123 0.000 0.768 105 P CB 0.541 32.172 31.700 -0.113 0.000 0.842 106 A N 3.045 125.817 122.820 -0.081 0.000 2.257 106 A HA 0.203 4.523 4.320 0.001 0.000 0.289 106 A C 1.351 178.937 177.584 0.002 0.000 1.095 106 A CA -0.201 51.821 52.037 -0.025 0.000 0.836 106 A CB 0.328 19.356 19.000 0.046 0.000 1.111 106 A HN 0.592 nan 8.150 nan 0.000 0.497 107 Q N -0.860 119.001 119.800 0.103 0.000 2.204 107 Q HA -0.066 4.274 4.340 0.001 0.000 0.198 107 Q C 1.494 177.545 176.000 0.085 0.000 0.946 107 Q CA 1.805 57.676 55.803 0.114 0.000 0.859 107 Q CB 0.114 29.009 28.738 0.262 0.000 0.946 107 Q HN 0.946 nan 8.270 nan 0.000 0.474 108 T N -2.998 111.611 114.554 0.092 0.000 3.003 108 T HA 0.285 4.635 4.350 0.001 0.000 0.261 108 T C 0.188 174.907 174.700 0.032 0.000 1.003 108 T CA 0.181 62.314 62.100 0.055 0.000 0.917 108 T CB 0.569 69.467 68.868 0.051 0.000 1.084 108 T HN 0.115 nan 8.240 nan 0.000 0.522 109 V N -1.873 118.060 119.914 0.032 0.000 3.130 109 V HA 0.640 4.760 4.120 0.001 0.000 0.310 109 V C -0.565 175.529 176.094 0.000 0.000 1.158 109 V CA -0.940 61.367 62.300 0.011 0.000 1.029 109 V CB 2.205 34.035 31.823 0.011 0.000 1.057 109 V HN -0.079 nan 8.190 nan 0.000 0.436 110 D N 1.090 121.482 120.400 -0.013 0.000 2.354 110 D HA 0.294 4.935 4.640 0.001 0.000 0.209 110 D C 1.093 177.376 176.300 -0.029 0.000 1.015 110 D CA 1.109 55.095 54.000 -0.024 0.000 0.867 110 D CB 0.465 41.249 40.800 -0.026 0.000 0.933 110 D HN 0.970 nan 8.370 nan 0.000 0.520 111 A N 2.625 125.434 122.820 -0.019 0.000 2.477 111 A HA 0.346 4.667 4.320 0.001 0.000 0.246 111 A C -2.185 175.396 177.584 -0.005 0.000 1.078 111 A CA -0.830 51.202 52.037 -0.008 0.000 0.770 111 A CB 0.123 19.123 19.000 0.001 0.000 1.011 111 A HN -0.061 nan 8.150 nan 0.000 0.494 112 P HA 0.346 nan 4.420 nan 0.000 0.281 112 P C -0.524 176.806 177.300 0.049 0.000 1.249 112 P CA -0.295 62.780 63.100 -0.043 0.000 0.810 112 P CB 0.686 32.264 31.700 -0.203 0.000 1.008 113 L N 1.146 122.382 121.223 0.022 0.000 2.464 113 L HA 0.263 4.603 4.340 0.001 0.000 0.264 113 L C 0.420 177.366 176.870 0.127 0.000 1.199 113 L CA -0.794 54.083 54.840 0.062 0.000 0.818 113 L CB 0.131 42.185 42.059 -0.008 0.000 1.102 113 L HN 0.109 nan 8.230 nan 0.000 0.473 114 V N 2.043 122.051 119.914 0.157 0.000 2.328 114 V HA 0.191 4.311 4.120 0.001 0.000 0.278 114 V C 0.932 177.093 176.094 0.111 0.000 1.021 114 V CA -0.579 61.844 62.300 0.205 0.000 0.838 114 V CB 1.065 32.974 31.823 0.143 0.000 0.999 114 V HN 0.704 nan 8.190 nan 0.000 0.447 115 R N 4.155 124.716 120.500 0.101 0.000 2.105 115 R HA -0.156 4.185 4.340 0.001 0.000 0.239 115 R C 1.676 178.010 176.300 0.056 0.000 1.135 115 R CA 1.878 58.009 56.100 0.050 0.000 0.967 115 R CB -0.138 30.185 30.300 0.039 0.000 0.861 115 R HN 0.705 nan 8.270 nan 0.000 0.442 116 Q N -1.144 118.697 119.800 0.068 0.000 2.472 116 Q HA 0.136 4.476 4.340 0.001 0.000 0.208 116 Q C -0.173 175.869 176.000 0.070 0.000 0.958 116 Q CA 0.326 56.165 55.803 0.060 0.000 0.932 116 Q CB 0.159 28.925 28.738 0.046 0.000 1.007 116 Q HN 0.200 nan 8.270 nan 0.000 0.508 117 C N 0.238 119.582 119.300 0.074 0.000 2.452 117 C HA 0.112 4.573 4.460 0.001 0.000 0.379 117 C C 1.313 176.388 174.990 0.141 0.000 1.275 117 C CA -1.348 57.729 59.018 0.098 0.000 2.056 117 C CB -0.289 27.491 27.740 0.067 0.000 2.506 117 C HN 0.747 nan 8.230 nan 0.000 0.560 118 W N 3.350 124.653 121.300 0.006 0.000 2.338 118 W HA 0.102 4.763 4.660 0.001 0.000 0.304 118 W C 0.827 177.365 176.519 0.032 0.000 1.212 118 W CA 1.714 59.068 57.345 0.015 0.000 1.264 118 W CB 0.047 29.508 29.460 0.001 0.000 1.142 118 W HN 0.727 nan 8.180 nan 0.000 0.512 119 A N 1.143 123.880 122.820 -0.138 0.000 2.386 119 A HA 0.564 4.884 4.320 0.001 0.000 0.311 119 A C -1.179 176.355 177.584 -0.084 0.000 1.068 119 A CA -0.794 51.046 52.037 -0.329 0.000 0.743 119 A CB 0.920 19.675 19.000 -0.409 0.000 1.258 119 A HN 0.207 nan 8.150 nan 0.000 0.429 120 N N 1.308 119.981 118.700 -0.046 0.000 2.410 120 N HA 0.492 5.233 4.740 0.001 0.000 0.287 120 N C -1.911 173.618 175.510 0.032 0.000 1.044 120 N CA -0.295 52.786 53.050 0.051 0.000 0.881 120 N CB 1.898 40.478 38.487 0.154 0.000 1.405 120 N HN 0.441 nan 8.380 nan 0.000 0.490 121 L N 2.180 123.402 121.223 -0.003 0.000 2.316 121 L HA 0.338 4.679 4.340 0.001 0.000 0.280 121 L C 0.462 177.329 176.870 -0.005 0.000 1.006 121 L CA -0.431 54.382 54.840 -0.044 0.000 0.836 121 L CB 1.257 43.277 42.059 -0.065 0.000 1.221 121 L HN 0.274 nan 8.230 nan 0.000 0.418 122 E N 2.388 122.594 120.200 0.009 0.000 2.316 122 E HA 0.333 4.683 4.350 0.001 0.000 0.275 122 E C -0.913 175.686 176.600 -0.002 0.000 1.029 122 E CA -0.219 56.202 56.400 0.036 0.000 0.871 122 E CB 0.979 30.729 29.700 0.084 0.000 1.022 122 E HN 0.504 nan 8.360 nan 0.000 0.418 123 C N 2.835 122.134 119.300 -0.002 0.000 2.712 123 C HA 0.534 4.994 4.460 0.001 0.000 0.308 123 C C -0.009 174.974 174.990 -0.010 0.000 1.201 123 C CA -0.794 58.218 59.018 -0.010 0.000 1.554 123 C CB 1.463 29.194 27.740 -0.015 0.000 2.117 123 C HN 0.791 nan 8.230 nan 0.000 0.480 124 R N 1.152 121.651 120.500 -0.003 0.000 2.637 124 R HA 0.692 5.032 4.340 0.001 0.000 0.291 124 R C -1.259 175.052 176.300 0.019 0.000 0.963 124 R CA -0.397 55.703 56.100 -0.000 0.000 0.901 124 R CB 1.301 31.603 30.300 0.004 0.000 1.160 124 R HN 0.605 nan 8.270 nan 0.000 0.457 125 V N 5.743 125.673 119.914 0.026 0.000 2.446 125 V HA -0.017 4.104 4.120 0.001 0.000 0.276 125 V C 1.234 177.378 176.094 0.083 0.000 1.030 125 V CA 0.267 62.620 62.300 0.089 0.000 1.033 125 V CB 1.029 32.930 31.823 0.131 0.000 0.993 125 V HN 0.779 nan 8.190 nan 0.000 0.477 126 V N 0.730 120.692 119.914 0.081 0.000 3.263 126 V HA 0.400 4.521 4.120 0.001 0.000 0.248 126 V C 0.438 176.560 176.094 0.047 0.000 1.145 126 V CA 0.649 62.979 62.300 0.051 0.000 1.107 126 V CB 0.634 32.475 31.823 0.030 0.000 0.797 126 V HN 0.745 nan 8.190 nan 0.000 0.467 127 D N 1.321 121.760 120.400 0.065 0.000 2.602 127 D HA 0.260 4.901 4.640 0.001 0.000 0.245 127 D C -0.757 175.569 176.300 0.043 0.000 1.325 127 D CA 0.069 54.087 54.000 0.030 0.000 0.952 127 D CB 1.833 42.622 40.800 -0.020 0.000 1.317 127 D HN 0.460 nan 8.370 nan 0.000 0.577 128 D N 1.596 122.009 120.400 0.022 0.000 2.388 128 D HA 0.147 4.787 4.640 0.001 0.000 0.221 128 D C 1.586 177.823 176.300 -0.105 0.000 1.133 128 D CA -0.257 53.693 54.000 -0.084 0.000 0.831 128 D CB 0.028 40.814 40.800 -0.024 0.000 0.962 128 D HN 0.463 nan 8.370 nan 0.000 0.502 129 G N -0.028 108.752 108.800 -0.033 0.000 2.450 129 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 129 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 129 G C 0.487 175.526 174.900 0.231 0.000 1.130 129 G CA 0.234 45.356 45.100 0.037 0.000 0.760 129 G HN 0.264 nan 8.290 nan 0.000 0.557 130 W N 0.247 121.470 121.300 -0.129 0.000 2.966 130 W HA 0.662 5.322 4.660 0.000 0.000 0.406 130 W C 1.926 178.316 176.519 -0.215 0.000 1.027 130 W CA -1.115 56.172 57.345 -0.097 0.000 1.930 130 W CB -0.263 29.231 29.460 0.056 0.000 1.144 130 W HN 0.242 nan 8.180 nan 0.000 0.626 131 A N 0.214 122.885 122.820 -0.248 0.000 1.873 131 A HA -0.181 4.139 4.320 0.001 0.000 0.215 131 A C 2.223 179.638 177.584 -0.281 0.000 1.186 131 A CA 2.086 53.746 52.037 -0.628 0.000 0.616 131 A CB -0.563 17.654 19.000 -1.303 0.000 0.823 131 A HN 0.045 nan 8.150 nan 0.000 0.442 132 R N -0.434 119.961 120.500 -0.174 0.000 2.075 132 R HA -0.042 4.299 4.340 0.001 0.000 0.232 132 R C 2.460 178.668 176.300 -0.153 0.000 1.126 132 R CA 1.686 57.724 56.100 -0.104 0.000 0.963 132 R CB -1.030 29.225 30.300 -0.074 0.000 0.858 132 R HN 0.751 nan 8.270 nan 0.000 0.435 133 R N -1.834 118.514 120.500 -0.253 0.000 2.080 133 R HA -0.117 4.223 4.340 0.001 0.000 0.236 133 R C 1.024 176.982 176.300 -0.571 0.000 1.137 133 R CA 2.384 58.160 56.100 -0.541 0.000 0.943 133 R CB -0.155 29.605 30.300 -0.900 0.000 0.846 133 R HN 0.515 nan 8.270 nan 0.000 0.431 134 Y N -0.782 119.421 120.300 -0.162 0.000 2.610 134 Y HA 0.296 4.847 4.550 0.001 0.000 0.254 134 Y C -0.137 175.785 175.900 0.036 0.000 1.110 134 Y CA -0.753 57.305 58.100 -0.070 0.000 1.238 134 Y CB 0.764 39.171 38.460 -0.088 0.000 1.322 134 Y HN 0.122 nan 8.280 nan 0.000 0.547 135 N N 0.368 119.132 118.700 0.108 0.000 2.714 135 N HA -0.198 4.542 4.740 0.001 0.000 0.250 135 N C -0.642 174.921 175.510 0.089 0.000 1.117 135 N CA 0.619 53.732 53.050 0.106 0.000 0.719 135 N CB -1.272 37.343 38.487 0.213 0.000 1.081 135 N HN 0.247 nan 8.380 nan 0.000 0.557 136 L N 0.339 121.560 121.223 -0.003 0.000 2.275 136 L HA 0.540 4.880 4.340 0.001 0.000 0.288 136 L C -0.691 176.053 176.870 -0.211 0.000 1.046 136 L CA -0.520 54.366 54.840 0.076 0.000 0.805 136 L CB 0.435 42.644 42.059 0.250 0.000 1.193 136 L HN 0.116 nan 8.230 nan 0.000 0.426 137 W N 4.798 126.183 121.300 0.141 0.000 2.532 137 W HA 0.614 5.274 4.660 0.001 0.000 0.321 137 W C -0.817 175.744 176.519 0.069 0.000 1.037 137 W CA -0.862 56.534 57.345 0.085 0.000 1.220 137 W CB 1.636 31.121 29.460 0.041 0.000 1.361 137 W HN 0.187 nan 8.180 nan 0.000 0.468 138 V N 5.439 125.486 119.914 0.221 0.000 2.385 138 V HA 0.366 4.487 4.120 0.001 0.000 0.269 138 V C 0.070 176.244 176.094 0.134 0.000 1.043 138 V CA -0.694 61.687 62.300 0.134 0.000 0.906 138 V CB 0.144 31.997 31.823 0.050 0.000 0.995 138 V HN 0.396 nan 8.190 nan 0.000 0.467 139 L N 4.263 125.550 121.223 0.107 0.000 2.334 139 L HA 0.654 4.994 4.340 0.001 0.000 0.276 139 L C -0.069 176.824 176.870 0.039 0.000 1.014 139 L CA -0.507 54.375 54.840 0.071 0.000 0.815 139 L CB 2.076 44.169 42.059 0.057 0.000 1.268 139 L HN 0.620 nan 8.230 nan 0.000 0.428 140 E N 1.518 121.733 120.200 0.024 0.000 2.158 140 E HA 0.392 4.742 4.350 0.001 0.000 0.271 140 E C -1.234 175.365 176.600 -0.001 0.000 0.911 140 E CA -0.749 55.657 56.400 0.010 0.000 0.767 140 E CB 1.934 31.639 29.700 0.007 0.000 1.120 140 E HN 0.319 nan 8.360 nan 0.000 0.405 141 V N 5.454 125.362 119.914 -0.010 0.000 2.521 141 V HA -0.028 4.092 4.120 0.001 0.000 0.286 141 V C 0.873 176.943 176.094 -0.040 0.000 1.034 141 V CA -0.000 62.282 62.300 -0.029 0.000 1.045 141 V CB 1.167 32.968 31.823 -0.037 0.000 0.974 141 V HN 0.809 nan 8.190 nan 0.000 0.480 142 Q N 3.587 123.359 119.800 -0.047 0.000 2.304 142 Q HA 0.251 4.591 4.340 0.001 0.000 0.204 142 Q C 0.397 176.334 176.000 -0.105 0.000 0.936 142 Q CA 0.780 56.553 55.803 -0.050 0.000 0.878 142 Q CB 0.498 29.225 28.738 -0.018 0.000 0.983 142 Q HN 0.591 nan 8.270 nan 0.000 0.516 143 R N -0.275 120.128 120.500 -0.162 0.000 2.680 143 R HA 0.568 4.909 4.340 0.001 0.000 0.269 143 R C -0.850 175.159 176.300 -0.484 0.000 1.026 143 R CA -0.440 55.439 56.100 -0.369 0.000 0.889 143 R CB 1.509 31.587 30.300 -0.369 0.000 1.241 143 R HN -0.015 nan 8.270 nan 0.000 0.463 144 I N 1.211 121.341 120.570 -0.733 0.000 2.499 144 I HA 0.421 4.591 4.170 0.001 0.000 0.288 144 I C -1.122 174.518 176.117 -0.794 0.000 1.048 144 I CA -0.648 60.299 61.300 -0.589 0.000 1.062 144 I CB 1.752 39.541 38.000 -0.352 0.000 1.238 144 I HN 0.379 nan 8.210 nan 0.000 0.426 145 W N 6.968 128.179 121.300 -0.149 0.000 2.587 145 W HA 0.629 5.290 4.660 0.001 0.000 0.324 145 W C -0.690 175.669 176.519 -0.267 0.000 1.040 145 W CA -0.651 56.596 57.345 -0.163 0.000 1.222 145 W CB 1.570 30.960 29.460 -0.117 0.000 1.381 145 W HN 0.043 nan 8.180 nan 0.000 0.483 146 I N 2.751 123.272 120.570 -0.081 0.000 2.433 146 I HA 0.083 4.254 4.170 0.001 0.000 0.292 146 I C -0.357 175.649 176.117 -0.186 0.000 1.001 146 I CA -0.868 60.219 61.300 -0.356 0.000 1.119 146 I CB 1.656 39.400 38.000 -0.427 0.000 1.289 146 I HN 0.419 nan 8.210 nan 0.000 0.438 147 D N 4.557 124.822 120.400 -0.225 0.000 2.470 147 D HA 0.064 4.704 4.640 0.001 0.000 0.226 147 D C 1.405 177.763 176.300 0.097 0.000 1.196 147 D CA -0.041 53.952 54.000 -0.011 0.000 0.979 147 D CB 0.658 41.496 40.800 0.064 0.000 1.059 147 D HN 0.665 nan 8.370 nan 0.000 0.515 148 T N 0.006 114.606 114.554 0.076 0.000 3.035 148 T HA -0.022 4.328 4.350 0.001 0.000 0.268 148 T C 1.649 176.430 174.700 0.135 0.000 1.109 148 T CA 0.661 62.841 62.100 0.133 0.000 1.119 148 T CB 0.086 69.004 68.868 0.084 0.000 0.900 148 T HN 0.226 nan 8.240 nan 0.000 0.503 149 A N 0.791 123.674 122.820 0.105 0.000 2.208 149 A HA 0.297 4.617 4.320 0.001 0.000 0.209 149 A C 1.406 179.047 177.584 0.094 0.000 1.161 149 A CA -0.366 51.721 52.037 0.083 0.000 0.782 149 A CB -0.456 18.578 19.000 0.056 0.000 0.816 149 A HN 0.476 nan 8.150 nan 0.000 0.477 150 R N 0.420 121.006 120.500 0.143 0.000 2.537 150 R HA 0.094 4.435 4.340 0.001 0.000 0.280 150 R C 0.640 176.990 176.300 0.084 0.000 1.058 150 R CA -0.230 55.950 56.100 0.133 0.000 1.057 150 R CB 0.492 30.928 30.300 0.227 0.000 0.973 150 R HN 0.055 nan 8.270 nan 0.000 0.438 151 K N 2.008 122.436 120.400 0.047 0.000 2.044 151 K HA -0.085 4.235 4.320 0.001 0.000 0.204 151 K C 0.283 176.877 176.600 -0.009 0.000 1.049 151 K CA 1.161 57.459 56.287 0.019 0.000 0.945 151 K CB -0.096 32.412 32.500 0.014 0.000 0.724 151 K HN 0.493 nan 8.250 nan 0.000 0.440 152 E N 1.106 121.296 120.200 -0.016 0.000 2.167 152 E HA 0.069 4.419 4.350 0.001 0.000 0.284 152 E C -0.065 176.469 176.600 -0.111 0.000 1.016 152 E CA -0.038 56.329 56.400 -0.054 0.000 0.817 152 E CB 0.954 30.630 29.700 -0.041 0.000 1.080 152 E HN 0.189 nan 8.360 nan 0.000 0.397 153 T N 1.088 115.520 114.554 -0.203 0.000 3.111 153 T HA 0.325 4.675 4.350 0.001 0.000 0.284 153 T C 0.356 174.787 174.700 -0.449 0.000 0.983 153 T CA -0.520 61.312 62.100 -0.447 0.000 0.900 153 T CB 0.004 68.532 68.868 -0.567 0.000 1.132 153 T HN 0.275 nan 8.240 nan 0.000 0.531 154 R N 1.494 121.844 120.500 -0.250 0.000 2.442 154 R HA 0.508 4.848 4.340 0.001 0.000 0.291 154 R C -0.094 176.103 176.300 -0.172 0.000 1.069 154 R CA -0.269 55.718 56.100 -0.188 0.000 1.022 154 R CB 0.619 30.859 30.300 -0.099 0.000 0.976 154 R HN 0.357 nan 8.270 nan 0.000 0.443 155 L N 4.668 125.793 121.223 -0.164 0.000 2.421 155 L HA 0.511 4.851 4.340 0.001 0.000 0.263 155 L C 0.535 177.346 176.870 -0.097 0.000 1.122 155 L CA -0.667 54.086 54.840 -0.146 0.000 0.804 155 L CB 0.629 42.584 42.059 -0.173 0.000 1.150 155 L HN 0.588 nan 8.230 nan 0.000 0.457 156 I N -2.384 118.104 120.570 -0.137 0.000 2.785 156 I HA 0.526 4.696 4.170 0.001 0.000 0.302 156 I C -1.023 175.060 176.117 -0.056 0.000 1.069 156 I CA -0.706 60.600 61.300 0.011 0.000 1.045 156 I CB 2.371 40.383 38.000 0.020 0.000 1.236 156 I HN 0.501 nan 8.210 nan 0.000 0.429 157 H N 2.535 121.785 119.070 0.300 0.000 2.667 157 H HA 0.315 4.871 4.556 0.001 0.000 0.353 157 H C -1.272 174.230 175.328 0.290 0.000 1.072 157 H CA -0.595 55.613 56.048 0.266 0.000 1.214 157 H CB 2.022 31.864 29.762 0.134 0.000 1.600 157 H HN 0.705 nan 8.280 nan 0.000 0.527 158 H N 2.654 121.825 119.070 0.167 0.000 2.767 158 H HA 0.037 4.593 4.556 0.001 0.000 0.316 158 H C 0.135 175.369 175.328 -0.156 0.000 1.059 158 H CA 0.066 55.946 56.048 -0.280 0.000 1.461 158 H CB 0.941 30.581 29.762 -0.203 0.000 1.475 158 H HN 0.702 nan 8.280 nan 0.000 0.531 159 Q N 3.567 123.097 119.800 -0.449 0.000 2.247 159 Q HA 0.216 4.557 4.340 0.001 0.000 0.204 159 Q C 0.387 176.070 176.000 -0.528 0.000 0.872 159 Q CA 0.164 55.750 55.803 -0.361 0.000 0.951 159 Q CB 1.197 29.817 28.738 -0.197 0.000 1.099 159 Q HN 0.980 nan 8.270 nan 0.000 0.501 160 G N 1.218 109.317 108.800 -1.168 0.000 2.712 160 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 160 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 160 G C -0.607 174.028 174.900 -0.442 0.000 1.181 160 G CA -0.574 44.018 45.100 -0.848 0.000 0.762 160 G HN 0.263 nan 8.290 nan 0.000 0.641 161 D N -0.797 119.545 120.400 -0.097 0.000 2.945 161 D HA -0.105 4.536 4.640 0.001 0.000 0.225 161 D C 1.770 178.122 176.300 0.087 0.000 1.158 161 D CA 3.237 57.250 54.000 0.021 0.000 0.805 161 D CB -1.350 39.430 40.800 -0.033 0.000 1.098 161 D HN 2.551 nan 8.370 nan 0.000 0.426 162 G N -0.226 108.725 108.800 0.252 0.000 2.159 162 G HA2 -0.372 3.588 3.960 0.001 0.000 0.256 162 G HA3 -0.372 3.588 3.960 0.001 0.000 0.256 162 G C 0.261 175.219 174.900 0.097 0.000 0.977 162 G CA 0.406 45.614 45.100 0.180 0.000 0.652 162 G HN 0.495 nan 8.290 nan 0.000 0.531 163 R N -0.724 119.722 120.500 -0.089 0.000 2.349 163 R HA 0.661 5.002 4.340 0.001 0.000 0.299 163 R C -0.791 175.341 176.300 -0.281 0.000 1.027 163 R CA -0.285 55.773 56.100 -0.070 0.000 0.958 163 R CB 0.533 30.790 30.300 -0.071 0.000 1.047 163 R HN 0.105 nan 8.270 nan 0.000 0.468 164 F N 0.241 120.264 119.950 0.123 0.000 2.556 164 F HA 0.256 4.784 4.527 0.001 0.000 0.314 164 F C 0.288 176.148 175.800 0.099 0.000 1.106 164 F CA -0.873 57.209 58.000 0.136 0.000 0.911 164 F CB 2.085 41.157 39.000 0.121 0.000 1.190 164 F HN 0.412 nan 8.300 nan 0.000 0.448 165 S N 1.499 117.365 115.700 0.276 0.000 2.537 165 S HA 0.742 5.212 4.470 0.001 0.000 0.275 165 S C -0.749 174.008 174.600 0.263 0.000 1.272 165 S CA -0.725 57.594 58.200 0.199 0.000 1.050 165 S CB 1.325 64.583 63.200 0.097 0.000 0.961 165 S HN 0.374 nan 8.310 nan 0.000 0.496 166 V N 2.869 122.883 119.914 0.167 0.000 2.394 166 V HA 0.277 4.397 4.120 0.001 0.000 0.282 166 V C -0.127 176.032 176.094 0.109 0.000 1.031 166 V CA -0.937 61.441 62.300 0.130 0.000 0.881 166 V CB 1.161 33.024 31.823 0.067 0.000 0.982 166 V HN 0.858 nan 8.190 nan 0.000 0.451 167 D N 3.619 124.092 120.400 0.122 0.000 2.493 167 D HA 0.273 4.914 4.640 0.001 0.000 0.240 167 D C 0.640 176.956 176.300 0.027 0.000 1.142 167 D CA 0.860 54.910 54.000 0.084 0.000 0.872 167 D CB 1.698 42.547 40.800 0.082 0.000 1.173 167 D HN 0.705 nan 8.370 nan 0.000 0.467 168 G N 2.065 110.875 108.800 0.015 0.000 3.157 168 G HA2 0.063 4.023 3.960 0.001 0.000 0.206 168 G HA3 0.063 4.023 3.960 0.001 0.000 0.206 168 G C -0.204 174.693 174.900 -0.004 0.000 1.903 168 G CA -0.339 44.763 45.100 0.003 0.000 0.771 168 G HN 0.348 nan 8.290 nan 0.000 0.750 169 D N 1.126 121.524 120.400 -0.004 0.000 2.399 169 D HA 0.391 5.031 4.640 0.001 0.000 0.241 169 D C -0.068 176.230 176.300 -0.004 0.000 1.133 169 D CA 0.590 54.587 54.000 -0.004 0.000 0.890 169 D CB 1.069 41.867 40.800 -0.003 0.000 1.201 169 D HN 0.025 nan 8.370 nan 0.000 0.432 170 T N 1.839 116.391 114.554 -0.004 0.000 2.795 170 T HA 0.461 4.811 4.350 0.001 0.000 0.282 170 T C 0.306 175.009 174.700 0.005 0.000 0.980 170 T CA -0.627 61.474 62.100 0.000 0.000 1.012 170 T CB 0.614 69.481 68.868 -0.002 0.000 0.936 170 T HN 0.062 nan 8.240 nan 0.000 0.457 171 L N 2.829 124.058 121.223 0.009 0.000 2.322 171 L HA 0.565 4.905 4.340 0.001 0.000 0.279 171 L C -0.086 176.795 176.870 0.019 0.000 1.036 171 L CA -0.834 54.013 54.840 0.013 0.000 0.807 171 L CB 1.242 43.308 42.059 0.012 0.000 1.226 171 L HN 0.530 nan 8.230 nan 0.000 0.433 172 D N 3.316 123.729 120.400 0.021 0.000 2.440 172 D HA 0.311 4.952 4.640 0.001 0.000 0.252 172 D C -0.260 176.060 176.300 0.032 0.000 1.180 172 D CA -0.237 53.781 54.000 0.029 0.000 0.894 172 D CB 1.315 42.131 40.800 0.027 0.000 1.111 172 D HN 0.368 nan 8.370 nan 0.000 0.544 173 L N 2.939 124.185 121.223 0.039 0.000 2.928 173 L HA 0.338 4.678 4.340 0.001 0.000 0.246 173 L C 2.096 178.999 176.870 0.055 0.000 1.239 173 L CA -0.341 54.525 54.840 0.042 0.000 1.035 173 L CB 0.849 42.933 42.059 0.041 0.000 1.360 173 L HN 0.456 nan 8.230 nan 0.000 0.529 174 G N 0.767 109.600 108.800 0.056 0.000 2.450 174 G HA2 -0.265 3.695 3.960 0.001 0.000 0.220 174 G HA3 -0.265 3.695 3.960 0.001 0.000 0.220 174 G C 1.455 176.394 174.900 0.064 0.000 1.130 174 G CA 0.809 45.950 45.100 0.068 0.000 0.760 174 G HN 0.587 nan 8.290 nan 0.000 0.557 175 E N 1.088 121.317 120.200 0.049 0.000 2.333 175 E HA -0.091 4.260 4.350 0.001 0.000 0.198 175 E C 1.195 177.820 176.600 0.043 0.000 1.007 175 E CA 0.377 56.801 56.400 0.041 0.000 0.845 175 E CB -0.146 29.573 29.700 0.031 0.000 0.766 175 E HN 0.422 nan 8.360 nan 0.000 0.507 179 K N 0.163 120.393 120.400 -0.283 0.000 2.400 179 K HA 0.247 4.567 4.320 0.001 0.000 0.194 179 K C -0.083 175.950 176.600 -0.946 0.000 1.033 179 K CA 0.114 55.983 56.287 -0.696 0.000 1.021 179 K CB 0.162 32.102 32.500 -0.933 0.000 0.808 179 K HN 0.612 nan 8.250 nan 0.000 0.505 180 W N 2.002 123.286 121.300 -0.026 0.000 2.128 180 W HA 0.299 4.959 4.660 0.001 0.000 0.356 180 W C -0.073 176.423 176.519 -0.039 0.000 0.891 180 W CA -1.188 56.130 57.345 -0.045 0.000 2.408 180 W CB 0.563 29.996 29.460 -0.046 0.000 1.234 180 W HN -0.236 nan 8.180 nan 0.000 0.597 181 R N 0.000 120.554 120.500 0.091 0.000 2.786 181 R HA 0.000 4.340 4.340 0.001 0.000 0.208 181 R CA 0.000 56.140 56.100 0.066 0.000 0.921 181 R CB 0.000 30.311 30.300 0.018 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535