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 2wnj_1_D DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.259 176.300 -0.069 0.000 2.045 -2 D CA 0.000 53.896 54.000 -0.173 0.000 0.868 -2 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 -1 K N 1.127 121.492 120.400 -0.060 0.000 2.057 -1 K HA 0.002 4.322 4.320 0.001 0.000 0.207 -1 K C 2.199 178.802 176.600 0.004 0.000 1.049 -1 K CA 0.871 57.148 56.287 -0.017 0.000 0.931 -1 K CB 0.145 32.633 32.500 -0.020 0.000 0.714 -1 K HN 0.051 nan 8.250 nan 0.000 0.440 0 L N 0.500 121.715 121.223 -0.013 0.000 2.141 0 L HA -0.186 4.155 4.340 0.001 0.000 0.209 0 L C 2.225 179.177 176.870 0.137 0.000 1.094 0 L CA 1.378 56.240 54.840 0.037 0.000 0.763 0 L CB -0.163 41.909 42.059 0.022 0.000 0.908 0 L HN 0.320 nan 8.230 nan 0.000 0.437 1 H N -1.963 117.102 119.070 -0.010 0.000 2.363 1 H HA -0.137 4.420 4.556 0.001 0.000 0.301 1 H C 2.513 177.835 175.328 -0.009 0.000 1.074 1 H CA 1.105 57.147 56.048 -0.011 0.000 1.354 1 H CB 0.129 29.886 29.762 -0.009 0.000 1.397 1 H HN 0.477 nan 8.280 nan 0.000 0.516 2 S N 0.947 116.724 115.700 0.128 0.000 2.370 2 S HA -0.235 4.236 4.470 0.001 0.000 0.226 2 S C 1.994 176.613 174.600 0.032 0.000 1.033 2 S CA 1.310 59.549 58.200 0.066 0.000 1.011 2 S CB -0.287 62.942 63.200 0.049 0.000 0.852 2 S HN 0.455 nan 8.310 nan 0.000 0.457 3 Q N 1.085 120.902 119.800 0.028 0.000 2.050 3 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 3 Q C 2.712 178.704 176.000 -0.013 0.000 0.980 3 Q CA 1.489 57.293 55.803 0.001 0.000 0.840 3 Q CB -0.596 28.146 28.738 0.007 0.000 0.898 3 Q HN 0.787 nan 8.270 nan 0.000 0.424 4 A N 1.499 124.325 122.820 0.009 0.000 1.908 4 A HA -0.233 4.087 4.320 0.001 0.000 0.218 4 A C 1.768 179.334 177.584 -0.030 0.000 1.181 4 A CA 1.679 53.709 52.037 -0.012 0.000 0.627 4 A CB -0.540 18.457 19.000 -0.004 0.000 0.818 4 A HN 0.301 nan 8.150 nan 0.000 0.445 5 N N -0.309 118.382 118.700 -0.015 0.000 2.120 5 N HA -0.128 4.612 4.740 0.001 0.000 0.188 5 N C 1.564 177.046 175.510 -0.047 0.000 1.024 5 N CA 1.452 54.505 53.050 0.005 0.000 0.852 5 N CB -0.540 37.966 38.487 0.032 0.000 1.003 5 N HN 0.425 nan 8.380 nan 0.000 0.424 6 L N 0.836 121.998 121.223 -0.101 0.000 2.056 6 L HA 0.043 4.383 4.340 0.001 0.000 0.207 6 L C 2.062 178.750 176.870 -0.305 0.000 1.078 6 L CA 1.359 56.060 54.840 -0.231 0.000 0.749 6 L CB -0.599 41.359 42.059 -0.168 0.000 0.901 6 L HN 0.090 nan 8.230 nan 0.000 0.433 7 M N -0.941 118.549 119.600 -0.184 0.000 2.108 7 M HA -0.241 4.239 4.480 0.001 0.000 0.261 7 M C 2.453 178.645 176.300 -0.180 0.000 1.066 7 M CA 2.007 57.207 55.300 -0.166 0.000 1.107 7 M CB -0.408 32.139 32.600 -0.090 0.000 1.356 7 M HN 0.209 nan 8.290 nan 0.000 0.406 8 R N 0.543 120.968 120.500 -0.125 0.000 2.073 8 R HA -0.187 4.154 4.340 0.001 0.000 0.234 8 R C 2.126 178.338 176.300 -0.146 0.000 1.134 8 R CA 1.487 57.548 56.100 -0.066 0.000 0.952 8 R CB -0.430 29.887 30.300 0.029 0.000 0.850 8 R HN 0.262 nan 8.270 nan 0.000 0.433 9 L N 1.528 122.542 121.223 -0.348 0.000 1.989 9 L HA -0.199 4.142 4.340 0.001 0.000 0.211 9 L C 1.754 178.114 176.870 -0.851 0.000 1.071 9 L CA 1.973 56.260 54.840 -0.922 0.000 0.749 9 L CB -0.354 40.892 42.059 -1.356 0.000 0.890 9 L HN 0.107 nan 8.230 nan 0.000 0.431 10 K N -1.231 118.679 120.400 -0.817 0.000 2.148 10 K HA -0.125 4.196 4.320 0.001 0.000 0.204 10 K C 2.330 178.605 176.600 -0.542 0.000 1.050 10 K CA 1.258 57.020 56.287 -0.875 0.000 0.942 10 K CB -0.236 31.913 32.500 -0.585 0.000 0.724 10 K HN 0.404 nan 8.250 nan 0.000 0.446 11 S N 1.306 116.821 115.700 -0.308 0.000 2.345 11 S HA -0.144 4.326 4.470 0.001 0.000 0.219 11 S C 1.370 175.890 174.600 -0.134 0.000 1.031 11 S CA 1.452 59.568 58.200 -0.140 0.000 0.984 11 S CB -0.206 62.944 63.200 -0.084 0.000 0.874 11 S HN 0.184 nan 8.310 nan 0.000 0.451 12 D N 1.386 121.693 120.400 -0.156 0.000 2.158 12 D HA -0.080 4.561 4.640 0.001 0.000 0.197 12 D C 1.900 178.124 176.300 -0.127 0.000 0.995 12 D CA 0.958 54.904 54.000 -0.090 0.000 0.846 12 D CB -0.385 40.406 40.800 -0.016 0.000 0.941 12 D HN 0.381 nan 8.370 nan 0.000 0.456 13 L N -1.203 119.831 121.223 -0.316 0.000 2.095 13 L HA -0.035 4.306 4.340 0.001 0.000 0.204 13 L C 2.069 178.884 176.870 -0.091 0.000 1.080 13 L CA 0.879 55.531 54.840 -0.313 0.000 0.759 13 L CB -0.167 41.495 42.059 -0.662 0.000 0.914 13 L HN 0.038 nan 8.230 nan 0.000 0.439 14 F N -1.291 118.660 119.950 0.001 0.000 2.482 14 F HA 0.070 4.598 4.527 0.000 0.000 0.278 14 F C 2.086 177.902 175.800 0.027 0.000 0.969 14 F CA 0.020 58.038 58.000 0.031 0.000 1.223 14 F CB -0.119 38.894 39.000 0.021 0.000 1.140 14 F HN -0.077 nan 8.300 nan 0.000 0.672 15 N N 0.591 119.419 118.700 0.213 0.000 2.521 15 N HA -0.019 4.721 4.740 0.001 0.000 0.188 15 N C 0.433 175.990 175.510 0.078 0.000 1.146 15 N CA 0.279 53.401 53.050 0.121 0.000 0.893 15 N CB 0.014 38.551 38.487 0.084 0.000 0.975 15 N HN 0.143 nan 8.380 nan 0.000 0.451 16 R N 0.480 121.022 120.500 0.070 0.000 2.767 16 R HA 0.195 4.535 4.340 0.001 0.000 0.377 16 R C -0.913 175.427 176.300 0.065 0.000 1.151 16 R CA -0.139 55.992 56.100 0.051 0.000 1.046 16 R CB 0.668 30.984 30.300 0.027 0.000 1.404 16 R HN 0.020 nan 8.270 nan 0.000 0.580 17 S N -1.344 114.409 115.700 0.089 0.000 2.645 17 S HA 0.417 4.888 4.470 0.001 0.000 0.268 17 S C -3.017 171.650 174.600 0.110 0.000 1.110 17 S CA -1.473 56.783 58.200 0.094 0.000 0.823 17 S CB 1.246 64.508 63.200 0.103 0.000 1.091 17 S HN -0.102 nan 8.310 nan 0.000 0.466 18 P HA 0.410 nan 4.420 nan 0.000 0.282 18 P C -0.544 176.839 177.300 0.138 0.000 1.259 18 P CA -0.827 62.335 63.100 0.103 0.000 0.826 18 P CB 0.471 32.217 31.700 0.076 0.000 1.064 19 M N 1.839 121.523 119.600 0.140 0.000 2.252 19 M HA 0.039 4.519 4.480 0.001 0.000 0.321 19 M C -0.216 176.209 176.300 0.208 0.000 1.070 19 M CA -0.273 55.140 55.300 0.189 0.000 1.143 19 M CB 0.077 32.775 32.600 0.163 0.000 1.498 19 M HN 0.383 nan 8.290 nan 0.000 0.445 20 Y N 6.996 127.365 120.300 0.114 0.000 2.620 20 Y HA 0.167 4.717 4.550 0.000 0.000 0.330 20 Y C -1.732 174.180 175.900 0.019 0.000 1.186 20 Y CA -1.362 56.763 58.100 0.042 0.000 1.467 20 Y CB 0.300 38.772 38.460 0.020 0.000 1.262 20 Y HN 0.479 nan 8.280 nan 0.000 0.550 21 P HA 0.205 nan 4.420 nan 0.000 0.255 21 P C 0.141 177.108 177.300 -0.555 0.000 1.301 21 P CA 1.025 63.916 63.100 -0.348 0.000 0.817 21 P CB -0.259 31.302 31.700 -0.232 0.000 1.259 22 G N 1.373 109.352 108.800 -1.367 0.000 2.746 22 G HA2 -0.114 3.847 3.960 0.001 0.000 0.685 22 G HA3 -0.114 3.847 3.960 0.001 0.000 0.685 22 G C -3.149 171.105 174.900 -1.077 0.000 1.350 22 G CA -0.823 43.494 45.100 -1.304 0.000 0.837 22 G HN 0.090 nan 8.290 nan 0.000 0.564 23 P HA 0.494 nan 4.420 nan 0.000 0.274 23 P C 0.318 177.470 177.300 -0.247 0.000 1.237 23 P CA 0.642 63.467 63.100 -0.457 0.000 0.793 23 P CB 1.340 32.733 31.700 -0.511 0.000 0.977 24 T N -2.957 111.529 114.554 -0.113 0.000 2.812 24 T HA 0.332 4.682 4.350 0.001 0.000 0.294 24 T C 1.049 175.758 174.700 0.016 0.000 1.159 24 T CA -0.876 61.221 62.100 -0.006 0.000 1.008 24 T CB 1.271 70.130 68.868 -0.015 0.000 1.289 24 T HN 0.187 nan 8.240 nan 0.000 0.514 25 K N 0.189 120.620 120.400 0.051 0.000 2.152 25 K HA -0.106 4.214 4.320 0.001 0.000 0.206 25 K C 1.114 177.720 176.600 0.009 0.000 1.048 25 K CA 1.617 57.934 56.287 0.050 0.000 0.933 25 K CB -0.227 32.310 32.500 0.060 0.000 0.721 25 K HN 0.560 nan 8.250 nan 0.000 0.447 26 D N 0.567 120.968 120.400 0.002 0.000 2.289 26 D HA -0.077 4.564 4.640 0.001 0.000 0.207 26 D C 0.168 176.463 176.300 -0.008 0.000 0.966 26 D CA 0.985 54.981 54.000 -0.007 0.000 0.868 26 D CB 0.138 40.935 40.800 -0.006 0.000 0.943 26 D HN 0.116 nan 8.370 nan 0.000 0.514 27 D N 0.177 120.570 120.400 -0.011 0.000 2.656 27 D HA 0.153 4.793 4.640 0.001 0.000 0.303 27 D C -2.657 173.628 176.300 -0.025 0.000 1.199 27 D CA -1.839 52.156 54.000 -0.008 0.000 0.797 27 D CB 1.318 42.121 40.800 0.006 0.000 1.170 27 D HN -0.060 nan 8.370 nan 0.000 0.509 28 P HA 0.392 nan 4.420 nan 0.000 0.279 28 P C -0.753 176.528 177.300 -0.032 0.000 1.276 28 P CA -0.817 62.264 63.100 -0.032 0.000 0.801 28 P CB 1.870 33.572 31.700 0.004 0.000 1.127 29 L N -0.732 120.467 121.223 -0.039 0.000 2.434 29 L HA 0.546 4.886 4.340 0.001 0.000 0.260 29 L C -1.029 175.860 176.870 0.032 0.000 0.983 29 L CA -0.215 54.616 54.840 -0.016 0.000 0.820 29 L CB 2.299 44.301 42.059 -0.094 0.000 1.361 29 L HN 0.250 nan 8.230 nan 0.000 0.410 30 T N 3.003 117.603 114.554 0.076 0.000 2.779 30 T HA 0.516 4.866 4.350 0.001 0.000 0.280 30 T C -0.705 174.090 174.700 0.158 0.000 0.987 30 T CA -0.335 61.821 62.100 0.094 0.000 0.966 30 T CB 1.580 70.493 68.868 0.074 0.000 0.933 30 T HN 0.299 nan 8.240 nan 0.000 0.442 31 V N 4.116 124.121 119.914 0.152 0.000 2.370 31 V HA 0.349 4.469 4.120 0.001 0.000 0.279 31 V C 0.544 176.725 176.094 0.145 0.000 1.029 31 V CA -0.712 61.712 62.300 0.205 0.000 0.870 31 V CB 1.409 33.336 31.823 0.174 0.000 0.984 31 V HN 0.944 nan 8.190 nan 0.000 0.451 32 T N 6.718 121.358 114.554 0.143 0.000 2.817 32 T HA 0.575 4.925 4.350 0.001 0.000 0.293 32 T C -0.523 174.204 174.700 0.045 0.000 0.964 32 T CA -0.123 62.022 62.100 0.076 0.000 1.085 32 T CB 0.976 69.876 68.868 0.053 0.000 0.921 32 T HN 0.314 nan 8.240 nan 0.000 0.502 33 L N 3.033 124.250 121.223 -0.009 0.000 2.385 33 L HA 0.815 5.155 4.340 0.001 0.000 0.273 33 L C -0.022 176.745 176.870 -0.172 0.000 0.990 33 L CA -0.007 54.762 54.840 -0.117 0.000 0.821 33 L CB 1.746 43.753 42.059 -0.087 0.000 1.279 33 L HN 0.809 nan 8.230 nan 0.000 0.412 34 G N 2.649 111.249 108.800 -0.334 0.000 2.696 34 G HA2 0.637 4.597 3.960 0.001 0.000 0.295 34 G HA3 0.637 4.597 3.960 0.001 0.000 0.295 34 G C -1.918 172.651 174.900 -0.552 0.000 1.398 34 G CA -0.394 44.547 45.100 -0.266 0.000 0.920 34 G HN 0.260 nan 8.290 nan 0.000 0.492 35 F N 0.073 119.913 119.950 -0.185 0.000 2.508 35 F HA 0.609 5.137 4.527 0.001 0.000 0.325 35 F C 0.429 176.085 175.800 -0.241 0.000 1.090 35 F CA -0.620 57.230 58.000 -0.250 0.000 0.945 35 F CB 3.104 41.884 39.000 -0.367 0.000 1.156 35 F HN 0.239 nan 8.300 nan 0.000 0.463 36 T N 4.262 118.688 114.554 -0.213 0.000 2.864 36 T HA 0.361 4.712 4.350 0.001 0.000 0.310 36 T C -0.938 173.636 174.700 -0.210 0.000 1.040 36 T CA -0.394 61.484 62.100 -0.371 0.000 0.977 36 T CB 0.701 68.976 68.868 -0.988 0.000 0.976 36 T HN 0.322 nan 8.240 nan 0.000 0.459 37 L N 3.896 125.114 121.223 -0.008 0.000 2.290 37 L HA 0.375 4.715 4.340 0.001 0.000 0.284 37 L C 1.063 178.066 176.870 0.222 0.000 1.078 37 L CA 0.432 55.358 54.840 0.142 0.000 0.815 37 L CB 0.858 43.005 42.059 0.147 0.000 1.162 37 L HN 0.621 nan 8.230 nan 0.000 0.435 38 Q N 1.855 121.751 119.800 0.161 0.000 2.390 38 Q HA 0.217 4.557 4.340 0.001 0.000 0.216 38 Q C -0.496 175.407 176.000 -0.162 0.000 0.916 38 Q CA 0.340 56.166 55.803 0.039 0.000 0.911 38 Q CB 0.808 29.552 28.738 0.009 0.000 1.035 38 Q HN 0.680 nan 8.270 nan 0.000 0.541 39 D N -0.800 119.600 120.400 -0.001 0.000 2.769 39 D HA 0.279 4.919 4.640 0.001 0.000 0.219 39 D C -1.630 174.785 176.300 0.193 0.000 1.245 39 D CA -0.414 53.544 54.000 -0.070 0.000 0.801 39 D CB 1.568 42.327 40.800 -0.068 0.000 1.598 39 D HN -0.053 nan 8.370 nan 0.000 0.485 40 I N 3.881 124.635 120.570 0.307 0.000 2.291 40 I HA 0.151 4.321 4.170 0.001 0.000 0.290 40 I C 1.374 177.629 176.117 0.229 0.000 1.050 40 I CA -0.501 60.906 61.300 0.178 0.000 1.245 40 I CB 1.498 39.512 38.000 0.024 0.000 1.405 40 I HN 0.278 nan 8.210 nan 0.000 0.478 41 V N 5.250 125.250 119.914 0.143 0.000 2.407 41 V HA -0.013 4.107 4.120 0.001 0.000 0.245 41 V C 0.820 177.033 176.094 0.198 0.000 1.041 41 V CA 1.277 63.666 62.300 0.149 0.000 1.040 41 V CB -0.315 31.554 31.823 0.077 0.000 0.671 41 V HN 0.669 nan 8.190 nan 0.000 0.455 42 K N -0.398 120.081 120.400 0.131 0.000 2.525 42 K HA 0.659 4.979 4.320 0.001 0.000 0.254 42 K C -1.637 174.959 176.600 -0.006 0.000 0.934 42 K CA -0.344 56.018 56.287 0.125 0.000 0.802 42 K CB 2.201 34.745 32.500 0.073 0.000 1.295 42 K HN 0.157 nan 8.250 nan 0.000 0.433 43 A N 3.093 125.923 122.820 0.016 0.000 2.332 43 A HA 0.319 4.639 4.320 0.001 0.000 0.300 43 A C -1.456 176.142 177.584 0.023 0.000 1.153 43 A CA -0.608 51.386 52.037 -0.071 0.000 0.764 43 A CB 1.101 19.997 19.000 -0.173 0.000 1.174 43 A HN 0.668 nan 8.150 nan 0.000 0.467 44 D N 2.678 123.069 120.400 -0.015 0.000 2.443 44 D HA 0.250 4.890 4.640 0.001 0.000 0.221 44 D C 1.200 177.495 176.300 -0.008 0.000 1.097 44 D CA 0.284 54.285 54.000 0.001 0.000 0.865 44 D CB 1.207 42.000 40.800 -0.012 0.000 1.034 44 D HN 0.433 nan 8.370 nan 0.000 0.511 45 S N 1.330 117.037 115.700 0.012 0.000 2.603 45 S HA -0.105 4.366 4.470 0.001 0.000 0.220 45 S C 1.659 176.258 174.600 -0.002 0.000 0.967 45 S CA 0.582 58.784 58.200 0.004 0.000 0.920 45 S CB -0.100 63.109 63.200 0.017 0.000 0.773 45 S HN 0.339 nan 8.310 nan 0.000 0.529 46 S N 1.637 117.337 115.700 -0.000 0.000 2.446 46 S HA -0.031 4.440 4.470 0.001 0.000 0.225 46 S C 1.706 176.300 174.600 -0.010 0.000 1.016 46 S CA 0.847 59.046 58.200 -0.002 0.000 0.943 46 S CB -0.769 62.432 63.200 0.002 0.000 0.786 46 S HN 0.725 nan 8.310 nan 0.000 0.508 47 T N -2.219 112.324 114.554 -0.017 0.000 3.043 47 T HA 0.289 4.640 4.350 0.001 0.000 0.272 47 T C 0.057 174.733 174.700 -0.040 0.000 0.990 47 T CA -0.236 61.849 62.100 -0.025 0.000 0.897 47 T CB -0.454 68.400 68.868 -0.024 0.000 1.111 47 T HN 0.205 nan 8.240 nan 0.000 0.529 48 N N 2.333 121.005 118.700 -0.047 0.000 2.696 48 N HA -0.130 4.610 4.740 0.001 0.000 0.256 48 N C -0.998 174.439 175.510 -0.122 0.000 1.031 48 N CA 0.867 53.873 53.050 -0.072 0.000 0.730 48 N CB -1.229 37.225 38.487 -0.056 0.000 0.894 48 N HN 0.766 nan 8.380 nan 0.000 0.544 49 E N -0.673 119.446 120.200 -0.135 0.000 2.248 49 E HA 0.632 4.982 4.350 0.001 0.000 0.267 49 E C -0.575 175.882 176.600 -0.238 0.000 0.877 49 E CA -0.862 55.420 56.400 -0.196 0.000 0.759 49 E CB 2.281 31.916 29.700 -0.107 0.000 1.182 49 E HN -0.032 nan 8.360 nan 0.000 0.418 50 V N 2.320 121.980 119.914 -0.424 0.000 2.680 50 V HA 0.320 4.441 4.120 0.001 0.000 0.309 50 V C -0.970 175.028 176.094 -0.160 0.000 1.052 50 V CA -0.900 61.189 62.300 -0.352 0.000 0.908 50 V CB 2.140 33.668 31.823 -0.492 0.000 1.001 50 V HN 0.638 nan 8.190 nan 0.000 0.431 51 D N 3.900 124.278 120.400 -0.036 0.000 2.344 51 D HA 0.627 5.267 4.640 0.001 0.000 0.239 51 D C -0.632 175.738 176.300 0.117 0.000 1.064 51 D CA -0.048 53.999 54.000 0.078 0.000 0.829 51 D CB 1.686 42.515 40.800 0.048 0.000 1.129 51 D HN 0.287 nan 8.370 nan 0.000 0.506 52 L N 1.295 122.647 121.223 0.215 0.000 2.334 52 L HA 0.643 4.984 4.340 0.001 0.000 0.276 52 L C -0.422 176.547 176.870 0.165 0.000 1.014 52 L CA -1.238 53.739 54.840 0.229 0.000 0.815 52 L CB 1.945 44.209 42.059 0.343 0.000 1.268 52 L HN -0.023 nan 8.230 nan 0.000 0.428 53 V N 2.579 122.565 119.914 0.119 0.000 2.448 53 V HA 0.555 4.676 4.120 0.001 0.000 0.295 53 V C -0.935 175.196 176.094 0.062 0.000 1.025 53 V CA -0.540 61.746 62.300 -0.023 0.000 0.859 53 V CB 1.295 33.095 31.823 -0.040 0.000 0.988 53 V HN 0.698 nan 8.190 nan 0.000 0.431 54 Y N 3.545 123.876 120.300 0.051 0.000 2.670 54 Y HA 0.813 5.364 4.550 0.000 0.000 0.334 54 Y C -1.270 174.670 175.900 0.066 0.000 1.185 54 Y CA -2.092 56.019 58.100 0.017 0.000 1.053 54 Y CB 1.316 39.803 38.460 0.045 0.000 1.298 54 Y HN 0.631 nan 8.280 nan 0.000 0.459 55 Y N -0.921 119.497 120.300 0.196 0.000 2.468 55 Y HA 0.736 5.286 4.550 0.001 0.000 0.342 55 Y C -0.786 175.167 175.900 0.088 0.000 1.021 55 Y CA -1.744 56.404 58.100 0.080 0.000 1.079 55 Y CB 1.995 40.427 38.460 -0.046 0.000 1.226 55 Y HN 0.806 nan 8.280 nan 0.000 0.460 56 E N 2.807 123.107 120.200 0.166 0.000 2.092 56 E HA 0.164 4.514 4.350 0.001 0.000 0.271 56 E C -1.263 175.225 176.600 -0.187 0.000 0.919 56 E CA -0.748 55.517 56.400 -0.224 0.000 0.760 56 E CB 1.046 30.633 29.700 -0.187 0.000 1.106 56 E HN 0.816 nan 8.360 nan 0.000 0.408 57 Q N 3.808 123.479 119.800 -0.215 0.000 2.296 57 Q HA 0.154 4.494 4.340 0.001 0.000 0.257 57 Q C -1.016 174.918 176.000 -0.109 0.000 0.942 57 Q CA -0.224 55.516 55.803 -0.106 0.000 0.939 57 Q CB 0.905 29.622 28.738 -0.036 0.000 1.198 57 Q HN 0.520 nan 8.270 nan 0.000 0.429 58 Q N 3.102 122.906 119.800 0.007 0.000 2.337 58 Q HA 0.552 4.892 4.340 0.001 0.000 0.266 58 Q C -1.036 175.103 176.000 0.232 0.000 1.023 58 Q CA -0.859 55.050 55.803 0.177 0.000 0.829 58 Q CB 2.445 31.407 28.738 0.373 0.000 1.306 58 Q HN 0.372 nan 8.270 nan 0.000 0.449 59 R N 2.489 123.151 120.500 0.271 0.000 2.604 59 R HA 0.484 4.824 4.340 0.001 0.000 0.281 59 R C -2.149 174.351 176.300 0.333 0.000 1.020 59 R CA -0.305 55.864 56.100 0.115 0.000 0.899 59 R CB 1.457 31.759 30.300 0.004 0.000 1.205 59 R HN 0.848 nan 8.270 nan 0.000 0.450 60 W N 2.468 123.796 121.300 0.047 0.000 3.003 60 W HA 0.632 5.292 4.660 0.000 0.000 0.362 60 W C -1.651 174.867 176.519 -0.001 0.000 1.213 60 W CA -0.946 56.426 57.345 0.045 0.000 1.157 60 W CB 1.020 30.555 29.460 0.125 0.000 1.493 60 W HN 0.488 nan 8.180 nan 0.000 0.589 61 K N 1.608 122.099 120.400 0.151 0.000 2.513 61 K HA 0.588 4.908 4.320 0.001 0.000 0.251 61 K C -1.966 174.648 176.600 0.023 0.000 0.939 61 K CA -0.619 55.656 56.287 -0.021 0.000 0.793 61 K CB 1.623 34.092 32.500 -0.053 0.000 1.241 61 K HN 0.726 nan 8.250 nan 0.000 0.431 62 L N 4.174 125.368 121.223 -0.048 0.000 2.356 62 L HA 0.325 4.665 4.340 0.001 0.000 0.277 62 L C 0.767 177.585 176.870 -0.087 0.000 0.996 62 L CA -1.040 53.729 54.840 -0.119 0.000 0.822 62 L CB 1.622 43.541 42.059 -0.232 0.000 1.256 62 L HN 0.701 nan 8.230 nan 0.000 0.413 63 N N 0.827 119.486 118.700 -0.069 0.000 2.192 63 N HA -0.182 4.559 4.740 0.001 0.000 0.188 63 N C 1.732 177.239 175.510 -0.004 0.000 1.013 63 N CA 1.731 54.761 53.050 -0.033 0.000 0.863 63 N CB -0.045 38.433 38.487 -0.015 0.000 0.990 63 N HN 0.714 nan 8.380 nan 0.000 0.430 64 S N -0.603 115.090 115.700 -0.011 0.000 2.561 64 S HA 0.087 4.557 4.470 0.001 0.000 0.225 64 S C 1.442 176.091 174.600 0.082 0.000 0.977 64 S CA 0.249 58.474 58.200 0.041 0.000 0.926 64 S CB -0.143 63.087 63.200 0.051 0.000 0.769 64 S HN 0.243 nan 8.310 nan 0.000 0.533 65 L N 0.428 121.693 121.223 0.071 0.000 2.769 65 L HA 0.420 4.761 4.340 0.001 0.000 0.240 65 L C 0.284 177.282 176.870 0.213 0.000 1.163 65 L CA -0.150 54.785 54.840 0.158 0.000 0.962 65 L CB -0.056 42.078 42.059 0.126 0.000 1.258 65 L HN 0.273 nan 8.230 nan 0.000 0.513 66 M N 0.303 119.973 119.600 0.118 0.000 2.235 66 M HA 0.255 4.736 4.480 0.001 0.000 0.351 66 M C -0.737 175.714 176.300 0.250 0.000 1.178 66 M CA 0.025 55.353 55.300 0.046 0.000 1.143 66 M CB 0.822 33.409 32.600 -0.022 0.000 1.530 66 M HN 0.119 nan 8.290 nan 0.000 0.461 67 W N 0.908 122.247 121.300 0.064 0.000 3.075 67 W HA 0.524 5.184 4.660 0.001 0.000 0.334 67 W C -1.749 174.868 176.519 0.164 0.000 1.243 67 W CA -0.999 56.406 57.345 0.100 0.000 1.170 67 W CB 0.528 29.992 29.460 0.006 0.000 1.452 67 W HN 0.401 nan 8.180 nan 0.000 0.572 68 D N 2.343 122.965 120.400 0.370 0.000 2.347 68 D HA 0.315 4.956 4.640 0.001 0.000 0.235 68 D C -1.494 175.042 176.300 0.393 0.000 1.149 68 D CA -2.464 51.670 54.000 0.224 0.000 0.850 68 D CB 1.840 42.745 40.800 0.175 0.000 1.061 68 D HN 0.058 nan 8.370 nan 0.000 0.487 69 P HA -0.106 nan 4.420 nan 0.000 0.218 69 P C 0.767 178.196 177.300 0.215 0.000 1.146 69 P CA 0.924 64.192 63.100 0.279 0.000 0.813 69 P CB 0.297 31.964 31.700 -0.055 0.000 0.778 70 N N -0.717 118.050 118.700 0.111 0.000 2.381 70 N HA -0.120 4.620 4.740 0.001 0.000 0.182 70 N C 1.321 176.841 175.510 0.017 0.000 1.025 70 N CA 0.775 53.857 53.050 0.053 0.000 0.888 70 N CB -0.328 38.170 38.487 0.018 0.000 0.965 70 N HN 0.284 nan 8.380 nan 0.000 0.438 71 E N -1.175 119.041 120.200 0.026 0.000 2.481 71 E HA -0.048 4.302 4.350 0.001 0.000 0.195 71 E C -0.362 175.900 176.600 -0.563 0.000 1.047 71 E CA 0.502 56.750 56.400 -0.252 0.000 0.867 71 E CB 0.265 29.784 29.700 -0.301 0.000 0.858 71 E HN 0.520 nan 8.360 nan 0.000 0.513 72 Y N -0.322 120.001 120.300 0.037 0.000 2.555 72 Y HA 0.298 4.848 4.550 0.000 0.000 0.317 72 Y C 0.791 176.692 175.900 0.002 0.000 0.928 72 Y CA -0.463 57.625 58.100 -0.020 0.000 1.116 72 Y CB 1.185 39.585 38.460 -0.099 0.000 1.169 72 Y HN 0.007 nan 8.280 nan 0.000 0.627 73 G N 1.372 110.218 108.800 0.076 0.000 2.305 73 G HA2 -0.415 3.545 3.960 0.001 0.000 0.287 73 G HA3 -0.415 3.545 3.960 0.001 0.000 0.287 73 G C 0.379 175.332 174.900 0.088 0.000 1.036 73 G CA 0.767 45.904 45.100 0.063 0.000 0.887 73 G HN 0.848 nan 8.290 nan 0.000 0.505 74 N N -2.140 116.624 118.700 0.107 0.000 2.741 74 N HA -0.186 4.554 4.740 0.001 0.000 0.250 74 N C 0.513 176.106 175.510 0.139 0.000 1.115 74 N CA 0.713 53.822 53.050 0.098 0.000 0.724 74 N CB -0.872 37.646 38.487 0.051 0.000 1.090 74 N HN 0.723 nan 8.380 nan 0.000 0.558 75 I N 0.880 121.582 120.570 0.220 0.000 2.598 75 I HA -0.026 4.144 4.170 0.001 0.000 0.284 75 I C 1.853 178.237 176.117 0.445 0.000 1.140 75 I CA 0.655 62.120 61.300 0.275 0.000 1.420 75 I CB 0.735 38.853 38.000 0.198 0.000 1.387 75 I HN 0.245 nan 8.210 nan 0.000 0.553 76 T N 0.145 114.900 114.554 0.336 0.000 2.969 76 T HA 0.229 4.580 4.350 0.001 0.000 0.250 76 T C -0.121 174.828 174.700 0.414 0.000 1.021 76 T CA -0.124 62.133 62.100 0.260 0.000 1.003 76 T CB -0.053 68.866 68.868 0.085 0.000 1.040 76 T HN 0.715 nan 8.240 nan 0.000 0.492 77 D N 0.551 121.228 120.400 0.461 0.000 2.622 77 D HA 0.568 5.208 4.640 0.001 0.000 0.255 77 D C -0.991 175.543 176.300 0.390 0.000 1.246 77 D CA -1.085 53.140 54.000 0.375 0.000 0.795 77 D CB 0.793 41.673 40.800 0.134 0.000 1.369 77 D HN 0.319 nan 8.370 nan 0.000 0.425 78 F N -2.670 117.384 119.950 0.173 0.000 2.686 78 F HA 0.803 5.331 4.527 0.001 0.000 0.311 78 F C -1.202 174.638 175.800 0.067 0.000 1.128 78 F CA -1.340 56.703 58.000 0.073 0.000 0.946 78 F CB 1.324 40.316 39.000 -0.013 0.000 1.336 78 F HN 0.192 nan 8.300 nan 0.000 0.457 79 R N 0.758 121.415 120.500 0.262 0.000 2.428 79 R HA 0.765 5.105 4.340 0.001 0.000 0.294 79 R C -0.806 175.679 176.300 0.309 0.000 1.000 79 R CA -0.474 55.725 56.100 0.165 0.000 0.960 79 R CB 1.696 32.066 30.300 0.117 0.000 1.076 79 R HN 0.903 nan 8.270 nan 0.000 0.475 80 T N 0.184 114.861 114.554 0.204 0.000 2.889 80 T HA 0.250 4.600 4.350 0.001 0.000 0.315 80 T C -0.922 173.825 174.700 0.078 0.000 1.291 80 T CA -0.559 61.676 62.100 0.226 0.000 1.028 80 T CB 1.247 70.388 68.868 0.456 0.000 1.235 80 T HN 0.497 nan 8.240 nan 0.000 0.491 81 S N 1.901 117.625 115.700 0.040 0.000 2.558 81 S HA 0.287 4.758 4.470 0.001 0.000 0.293 81 S C 1.700 176.246 174.600 -0.091 0.000 1.292 81 S CA 0.317 58.505 58.200 -0.019 0.000 1.063 81 S CB 0.156 63.338 63.200 -0.029 0.000 0.831 81 S HN 0.897 nan 8.310 nan 0.000 0.499 82 A N 4.918 127.649 122.820 -0.148 0.000 2.024 82 A HA 0.046 4.367 4.320 0.001 0.000 0.220 82 A C 2.312 179.769 177.584 -0.211 0.000 1.164 82 A CA 1.781 53.640 52.037 -0.297 0.000 0.643 82 A CB -1.113 17.559 19.000 -0.547 0.000 0.806 82 A HN 1.221 nan 8.150 nan 0.000 0.451 83 A N -0.200 122.534 122.820 -0.143 0.000 2.067 83 A HA -0.099 4.221 4.320 0.001 0.000 0.219 83 A C 1.510 179.009 177.584 -0.142 0.000 1.158 83 A CA 1.575 53.542 52.037 -0.116 0.000 0.661 83 A CB -0.362 18.592 19.000 -0.076 0.000 0.801 83 A HN 0.429 nan 8.150 nan 0.000 0.452 84 D N -0.326 119.949 120.400 -0.208 0.000 2.347 84 D HA 0.099 4.739 4.640 0.001 0.000 0.215 84 D C 0.852 176.885 176.300 -0.446 0.000 0.976 84 D CA 0.879 54.645 54.000 -0.389 0.000 0.884 84 D CB -0.040 40.420 40.800 -0.566 0.000 0.915 84 D HN 0.742 nan 8.370 nan 0.000 0.526 85 I N -4.823 115.625 120.570 -0.203 0.000 3.042 85 I HA 0.479 4.649 4.170 0.001 0.000 0.310 85 I C -0.740 175.458 176.117 0.134 0.000 1.117 85 I CA -1.539 59.759 61.300 -0.003 0.000 1.003 85 I CB 1.763 39.820 38.000 0.095 0.000 1.228 85 I HN -0.235 nan 8.210 nan 0.000 0.443 86 W N 3.786 125.162 121.300 0.128 0.000 2.181 86 W HA 0.502 5.162 4.660 0.000 0.000 0.335 86 W C -0.335 176.235 176.519 0.084 0.000 1.310 86 W CA 0.797 58.226 57.345 0.139 0.000 1.226 86 W CB 0.859 30.510 29.460 0.319 0.000 1.155 86 W HN 0.777 nan 8.180 nan 0.000 0.565 87 T N 4.748 118.741 114.554 -0.934 0.000 2.909 87 T HA 0.552 4.903 4.350 0.001 0.000 0.299 87 T C -2.669 170.943 174.700 -1.814 0.000 1.073 87 T CA -2.132 59.288 62.100 -1.133 0.000 0.999 87 T CB 1.775 70.332 68.868 -0.519 0.000 1.098 87 T HN 0.329 nan 8.240 nan 0.000 0.477 88 P HA 0.244 nan 4.420 nan 0.000 0.275 88 P C -0.415 176.673 177.300 -0.353 0.000 1.228 88 P CA -0.218 62.319 63.100 -0.939 0.000 0.786 88 P CB 0.597 31.983 31.700 -0.524 0.000 0.927 89 D N 2.476 122.841 120.400 -0.059 0.000 3.085 89 D HA 0.064 4.704 4.640 0.001 0.000 0.243 89 D C 0.165 176.579 176.300 0.191 0.000 1.232 89 D CA -0.297 53.752 54.000 0.081 0.000 0.913 89 D CB -0.522 40.391 40.800 0.187 0.000 1.108 89 D HN 0.076 nan 8.370 nan 0.000 0.468 90 I N 1.191 121.852 120.570 0.152 0.000 2.533 90 I HA 0.132 4.303 4.170 0.001 0.000 0.284 90 I C 0.512 176.807 176.117 0.297 0.000 1.109 90 I CA 0.224 61.668 61.300 0.240 0.000 1.412 90 I CB 0.421 38.533 38.000 0.187 0.000 1.396 90 I HN 0.027 nan 8.210 nan 0.000 0.543 91 T N 5.164 119.948 114.554 0.384 0.000 2.916 91 T HA 0.580 4.930 4.350 0.001 0.000 0.298 91 T C -0.061 174.818 174.700 0.297 0.000 1.031 91 T CA -0.577 61.730 62.100 0.345 0.000 0.993 91 T CB 1.989 71.088 68.868 0.385 0.000 1.045 91 T HN 0.681 nan 8.240 nan 0.000 0.454 92 A N 1.810 124.682 122.820 0.087 0.000 2.450 92 A HA 0.431 4.751 4.320 0.001 0.000 0.255 92 A C 0.282 177.917 177.584 0.085 0.000 1.096 92 A CA -0.059 51.782 52.037 -0.327 0.000 0.778 92 A CB -0.066 18.695 19.000 -0.398 0.000 1.031 92 A HN 0.892 nan 8.150 nan 0.000 0.494 93 Y N 1.438 121.649 120.300 -0.148 0.000 2.544 93 Y HA 0.023 4.574 4.550 0.000 0.000 0.286 93 Y C 1.804 177.709 175.900 0.009 0.000 1.141 93 Y CA 0.843 58.961 58.100 0.031 0.000 1.299 93 Y CB -0.074 38.399 38.460 0.021 0.000 1.030 93 Y HN 0.734 nan 8.280 nan 0.000 0.543 94 S N -1.605 114.156 115.700 0.102 0.000 2.977 94 S HA 0.211 4.681 4.470 0.001 0.000 0.250 94 S C 0.221 174.887 174.600 0.109 0.000 1.005 94 S CA -0.469 57.791 58.200 0.099 0.000 1.081 94 S CB -0.567 62.702 63.200 0.114 0.000 1.018 94 S HN 0.148 nan 8.310 nan 0.000 0.539 95 S N 1.475 117.218 115.700 0.071 0.000 2.584 95 S HA 0.362 4.833 4.470 0.001 0.000 0.270 95 S C 0.985 175.623 174.600 0.062 0.000 1.346 95 S CA 0.414 58.669 58.200 0.091 0.000 1.018 95 S CB 0.809 64.040 63.200 0.051 0.000 0.899 95 S HN 0.692 nan 8.310 nan 0.000 0.542 96 T N -1.396 113.194 114.554 0.059 0.000 3.040 96 T HA 0.411 4.761 4.350 0.001 0.000 0.266 96 T C 0.305 175.012 174.700 0.013 0.000 1.005 96 T CA -0.567 61.547 62.100 0.024 0.000 0.906 96 T CB -0.148 68.725 68.868 0.009 0.000 1.082 96 T HN 0.701 nan 8.240 nan 0.000 0.531 97 R N 0.820 121.333 120.500 0.022 0.000 2.739 97 R HA 0.564 4.905 4.340 0.001 0.000 0.271 97 R C -3.221 173.085 176.300 0.009 0.000 1.010 97 R CA -2.097 54.009 56.100 0.010 0.000 0.897 97 R CB 1.103 31.412 30.300 0.015 0.000 1.236 97 R HN 0.011 nan 8.270 nan 0.000 0.466 98 P HA -0.029 nan 4.420 nan 0.000 0.268 98 P C -0.388 176.920 177.300 0.013 0.000 1.204 98 P CA -0.269 62.826 63.100 -0.009 0.000 0.768 98 P CB 0.563 32.252 31.700 -0.019 0.000 0.842 99 V N 3.774 123.704 119.914 0.028 0.000 2.872 99 V HA -0.050 4.070 4.120 0.001 0.000 0.307 99 V C 0.042 176.147 176.094 0.017 0.000 1.072 99 V CA 0.548 62.876 62.300 0.046 0.000 1.148 99 V CB 0.144 32.018 31.823 0.086 0.000 0.954 99 V HN 0.459 nan 8.190 nan 0.000 0.490 100 Q N 4.430 124.230 119.800 0.001 0.000 2.322 100 Q HA 0.494 4.834 4.340 0.001 0.000 0.265 100 Q C -0.986 174.994 176.000 -0.032 0.000 0.985 100 Q CA -0.681 55.114 55.803 -0.014 0.000 0.849 100 Q CB 2.190 30.918 28.738 -0.017 0.000 1.274 100 Q HN 0.667 nan 8.270 nan 0.000 0.449 101 V N 4.850 124.751 119.914 -0.021 0.000 2.461 101 V HA 0.113 4.233 4.120 0.001 0.000 0.275 101 V C 0.711 176.783 176.094 -0.036 0.000 1.047 101 V CA 0.115 62.398 62.300 -0.028 0.000 0.955 101 V CB 0.905 32.729 31.823 0.003 0.000 0.988 101 V HN 0.788 nan 8.190 nan 0.000 0.471 102 L N 3.960 125.149 121.223 -0.056 0.000 2.693 102 L HA 0.259 4.600 4.340 0.001 0.000 0.235 102 L C 0.768 177.610 176.870 -0.048 0.000 1.127 102 L CA 0.189 54.997 54.840 -0.054 0.000 0.914 102 L CB 0.409 42.426 42.059 -0.070 0.000 1.193 102 L HN 0.779 nan 8.230 nan 0.000 0.502 103 S N -1.754 113.918 115.700 -0.047 0.000 2.632 103 S HA 0.690 5.161 4.470 0.001 0.000 0.289 103 S C -2.885 171.710 174.600 -0.008 0.000 1.115 103 S CA -1.550 56.624 58.200 -0.044 0.000 0.889 103 S CB 1.753 64.903 63.200 -0.084 0.000 1.116 103 S HN -0.261 nan 8.310 nan 0.000 0.486 104 P HA 0.199 nan 4.420 nan 0.000 0.266 104 P C -0.814 176.554 177.300 0.114 0.000 1.195 104 P CA -0.074 63.051 63.100 0.043 0.000 0.768 104 P CB 0.218 31.936 31.700 0.031 0.000 0.838 105 Q N 2.799 122.683 119.800 0.141 0.000 2.835 105 Q HA 0.354 4.695 4.340 0.001 0.000 0.235 105 Q C -0.255 175.844 176.000 0.165 0.000 1.313 105 Q CA 0.231 56.190 55.803 0.260 0.000 1.053 105 Q CB -0.199 28.647 28.738 0.181 0.000 1.443 105 Q HN 0.482 nan 8.270 nan 0.000 0.576 106 I N 0.433 121.145 120.570 0.237 0.000 2.533 106 I HA 0.625 4.795 4.170 0.001 0.000 0.290 106 I C -0.419 175.814 176.117 0.193 0.000 1.056 106 I CA -1.020 60.356 61.300 0.127 0.000 1.057 106 I CB 2.112 40.165 38.000 0.090 0.000 1.240 106 I HN 0.236 nan 8.210 nan 0.000 0.423 107 A N 5.505 128.363 122.820 0.063 0.000 2.322 107 A HA 0.895 5.216 4.320 0.001 0.000 0.327 107 A C -0.889 176.677 177.584 -0.030 0.000 1.134 107 A CA -0.592 51.473 52.037 0.046 0.000 0.831 107 A CB 1.648 20.589 19.000 -0.099 0.000 1.288 107 A HN 0.412 nan 8.150 nan 0.000 0.472 108 V N 1.172 121.034 119.914 -0.086 0.000 2.417 108 V HA 0.452 4.572 4.120 0.001 0.000 0.291 108 V C -0.504 175.426 176.094 -0.273 0.000 1.024 108 V CA -0.443 61.764 62.300 -0.155 0.000 0.861 108 V CB 1.308 33.070 31.823 -0.102 0.000 0.985 108 V HN 0.609 nan 8.190 nan 0.000 0.436 109 V N 3.991 123.642 119.914 -0.439 0.000 2.435 109 V HA 0.549 4.669 4.120 0.001 0.000 0.290 109 V C 0.278 176.215 176.094 -0.262 0.000 1.030 109 V CA -0.283 61.742 62.300 -0.457 0.000 0.881 109 V CB 1.888 33.290 31.823 -0.701 0.000 0.983 109 V HN 0.929 nan 8.190 nan 0.000 0.445 110 T N 2.223 116.659 114.554 -0.197 0.000 2.918 110 T HA 0.316 4.667 4.350 0.001 0.000 0.286 110 T C 1.058 175.412 174.700 -0.576 0.000 1.026 110 T CA -0.160 61.812 62.100 -0.213 0.000 1.031 110 T CB 1.222 69.949 68.868 -0.235 0.000 1.046 110 T HN 0.989 nan 8.240 nan 0.000 0.479 111 H N 0.677 119.147 119.070 -1.000 0.000 2.518 111 H HA -0.071 4.485 4.556 0.000 0.000 0.292 111 H C 1.368 176.150 175.328 -0.910 0.000 1.068 111 H CA 1.651 56.577 56.048 -1.871 0.000 1.275 111 H CB -0.106 28.680 29.762 -1.627 0.000 1.375 111 H HN 0.540 nan 8.280 nan 0.000 0.563 112 D N 0.057 119.789 120.400 -1.114 0.000 2.352 112 D HA 0.042 4.682 4.640 0.001 0.000 0.232 112 D C 1.651 177.728 176.300 -0.372 0.000 1.055 112 D CA 0.551 54.165 54.000 -0.644 0.000 0.891 112 D CB -0.564 39.883 40.800 -0.588 0.000 0.897 112 D HN 0.677 nan 8.370 nan 0.000 0.529 113 G N 0.240 108.835 108.800 -0.342 0.000 2.176 113 G HA2 -0.283 3.677 3.960 0.001 0.000 0.253 113 G HA3 -0.283 3.677 3.960 0.001 0.000 0.253 113 G C 0.326 175.100 174.900 -0.210 0.000 0.979 113 G CA 0.424 45.413 45.100 -0.185 0.000 0.641 113 G HN 0.824 nan 8.290 nan 0.000 0.530 114 S N -0.769 114.766 115.700 -0.274 0.000 2.586 114 S HA 0.759 5.229 4.470 0.001 0.000 0.274 114 S C -0.078 174.287 174.600 -0.392 0.000 1.281 114 S CA -0.193 57.825 58.200 -0.302 0.000 1.035 114 S CB 2.719 65.764 63.200 -0.258 0.000 0.962 114 S HN 1.105 nan 8.310 nan 0.000 0.512 115 V N 3.470 123.014 119.914 -0.618 0.000 2.656 115 V HA 0.500 4.620 4.120 0.001 0.000 0.307 115 V C -0.355 175.295 176.094 -0.741 0.000 1.051 115 V CA -0.676 61.158 62.300 -0.777 0.000 0.893 115 V CB 1.599 32.669 31.823 -1.255 0.000 0.999 115 V HN 0.981 nan 8.190 nan 0.000 0.426 116 M N 5.411 124.759 119.600 -0.420 0.000 2.321 116 M HA 0.621 5.101 4.480 0.001 0.000 0.315 116 M C -1.520 174.765 176.300 -0.025 0.000 1.052 116 M CA -0.311 54.861 55.300 -0.212 0.000 0.936 116 M CB 2.307 34.825 32.600 -0.136 0.000 1.639 116 M HN 0.626 nan 8.290 nan 0.000 0.433 117 F N 5.135 125.018 119.950 -0.111 0.000 2.573 117 F HA 0.577 5.105 4.527 0.001 0.000 0.316 117 F C -1.688 174.120 175.800 0.014 0.000 1.148 117 F CA -1.239 56.756 58.000 -0.008 0.000 0.940 117 F CB 1.318 40.405 39.000 0.145 0.000 1.214 117 F HN 0.406 nan 8.300 nan 0.000 0.448 118 I N 7.827 128.156 120.570 -0.401 0.000 2.862 118 I HA 0.235 4.405 4.170 0.001 0.000 0.285 118 I C -2.649 173.180 176.117 -0.480 0.000 1.339 118 I CA -1.945 59.134 61.300 -0.369 0.000 1.002 118 I CB 0.434 38.277 38.000 -0.262 0.000 1.618 118 I HN 0.262 nan 8.210 nan 0.000 0.593 119 P HA 0.300 nan 4.420 nan 0.000 0.281 119 P C -0.192 177.002 177.300 -0.178 0.000 1.252 119 P CA -0.122 62.707 63.100 -0.452 0.000 0.778 119 P CB 1.665 33.068 31.700 -0.496 0.000 0.895 120 A N 4.246 126.990 122.820 -0.127 0.000 2.331 120 A HA 0.458 4.778 4.320 0.001 0.000 0.283 120 A C -0.010 177.476 177.584 -0.165 0.000 1.142 120 A CA -0.232 51.759 52.037 -0.077 0.000 0.812 120 A CB 0.369 19.345 19.000 -0.040 0.000 1.074 120 A HN 0.590 nan 8.150 nan 0.000 0.497 121 Q N 0.326 119.923 119.800 -0.338 0.000 2.416 121 Q HA 0.498 4.838 4.340 0.001 0.000 0.281 121 Q C -0.860 174.871 176.000 -0.449 0.000 1.067 121 Q CA -0.801 54.778 55.803 -0.373 0.000 0.809 121 Q CB 2.906 31.400 28.738 -0.408 0.000 1.418 121 Q HN 0.783 nan 8.270 nan 0.000 0.411 122 R N 1.680 122.048 120.500 -0.221 0.000 2.445 122 R HA 0.613 4.954 4.340 0.001 0.000 0.308 122 R C -1.786 174.504 176.300 -0.017 0.000 0.961 122 R CA -0.589 55.440 56.100 -0.119 0.000 0.862 122 R CB 0.922 31.191 30.300 -0.052 0.000 1.144 122 R HN 0.540 nan 8.270 nan 0.000 0.447 123 L N 2.508 123.789 121.223 0.097 0.000 2.385 123 L HA 0.477 4.817 4.340 0.001 0.000 0.273 123 L C -1.298 175.719 176.870 0.245 0.000 0.990 123 L CA -0.061 54.904 54.840 0.210 0.000 0.821 123 L CB 2.541 44.834 42.059 0.388 0.000 1.279 123 L HN 0.554 nan 8.230 nan 0.000 0.412 124 S N 4.939 120.753 115.700 0.191 0.000 2.462 124 S HA 0.781 5.252 4.470 0.001 0.000 0.294 124 S C -0.781 173.963 174.600 0.240 0.000 1.144 124 S CA -0.344 57.955 58.200 0.164 0.000 1.088 124 S CB 0.506 63.744 63.200 0.064 0.000 1.009 124 S HN 0.518 nan 8.310 nan 0.000 0.484 125 F N -0.210 119.739 119.950 -0.002 0.000 2.664 125 F HA 0.674 5.201 4.527 0.001 0.000 0.317 125 F C -0.856 174.934 175.800 -0.017 0.000 1.108 125 F CA -1.693 56.296 58.000 -0.017 0.000 0.957 125 F CB 0.980 39.958 39.000 -0.037 0.000 1.365 125 F HN 0.265 nan 8.300 nan 0.000 0.475 126 M N 3.014 122.598 119.600 -0.026 0.000 2.307 126 M HA 0.341 4.821 4.480 0.001 0.000 0.346 126 M C -0.818 175.326 176.300 -0.259 0.000 1.552 126 M CA 0.111 55.338 55.300 -0.122 0.000 1.116 126 M CB 0.303 32.913 32.600 0.016 0.000 1.889 126 M HN 0.692 nan 8.290 nan 0.000 0.460 127 c N 3.848 122.248 118.600 -0.333 0.000 2.989 127 c HA 0.316 4.886 4.570 0.001 0.000 0.397 127 c C -1.338 172.668 174.090 -0.141 0.000 1.022 127 c CA -0.950 55.213 56.329 -0.277 0.000 1.232 127 c CB 1.475 43.618 42.510 -0.612 0.000 1.638 127 c HN 0.866 nan 8.230 nan 0.000 0.534 128 D N 6.585 126.952 120.400 -0.055 0.000 2.347 128 D HA 0.401 5.042 4.640 0.001 0.000 0.235 128 D C -1.343 174.944 176.300 -0.022 0.000 1.149 128 D CA -1.798 52.181 54.000 -0.035 0.000 0.850 128 D CB 1.609 42.393 40.800 -0.026 0.000 1.061 128 D HN 0.521 nan 8.370 nan 0.000 0.487 129 P HA 0.044 nan 4.420 nan 0.000 0.253 129 P C -0.057 177.191 177.300 -0.087 0.000 1.260 129 P CA -0.172 62.907 63.100 -0.036 0.000 0.800 129 P CB -0.104 31.615 31.700 0.032 0.000 1.162 130 T N 0.803 115.320 114.554 -0.061 0.000 2.908 130 T HA 0.295 4.646 4.350 0.001 0.000 0.301 130 T C 1.507 176.154 174.700 -0.089 0.000 1.019 130 T CA 1.524 63.591 62.100 -0.055 0.000 1.152 130 T CB -0.134 68.711 68.868 -0.038 0.000 0.966 130 T HN 0.377 nan 8.240 nan 0.000 0.540 131 G N 1.642 110.396 108.800 -0.076 0.000 2.176 131 G HA2 -0.328 3.632 3.960 0.001 0.000 0.232 131 G HA3 -0.328 3.632 3.960 0.001 0.000 0.232 131 G C 1.120 175.948 174.900 -0.121 0.000 0.986 131 G CA 0.488 45.535 45.100 -0.089 0.000 0.643 131 G HN 1.174 nan 8.290 nan 0.000 0.522 132 V N -0.266 119.562 119.914 -0.143 0.000 2.594 132 V HA 0.022 4.142 4.120 0.001 0.000 0.253 132 V C 1.769 177.851 176.094 -0.019 0.000 1.069 132 V CA 2.537 64.749 62.300 -0.148 0.000 1.082 132 V CB -0.257 31.508 31.823 -0.096 0.000 0.680 132 V HN 0.582 nan 8.190 nan 0.000 0.469 133 D N 1.288 121.685 120.400 -0.005 0.000 2.395 133 D HA 0.140 4.780 4.640 0.001 0.000 0.226 133 D C 0.718 177.012 176.300 -0.009 0.000 1.146 133 D CA 0.644 54.649 54.000 0.009 0.000 0.830 133 D CB 0.007 40.818 40.800 0.018 0.000 0.958 133 D HN 0.724 nan 8.370 nan 0.000 0.501 134 S N -1.525 114.160 115.700 -0.026 0.000 2.677 134 S HA 0.280 4.751 4.470 0.001 0.000 0.304 134 S C 1.006 175.590 174.600 -0.027 0.000 1.108 134 S CA -0.782 57.403 58.200 -0.026 0.000 0.944 134 S CB 2.620 65.799 63.200 -0.034 0.000 1.127 134 S HN 0.007 nan 8.310 nan 0.000 0.511 135 E N 0.790 120.977 120.200 -0.022 0.000 2.097 135 E HA -0.225 4.125 4.350 0.001 0.000 0.196 135 E C 1.432 178.016 176.600 -0.027 0.000 1.000 135 E CA 1.787 58.175 56.400 -0.019 0.000 0.804 135 E CB -0.113 29.578 29.700 -0.015 0.000 0.740 135 E HN 0.780 nan 8.360 nan 0.000 0.454 136 E N 0.150 120.329 120.200 -0.036 0.000 2.435 136 E HA 0.058 4.408 4.350 0.001 0.000 0.195 136 E C 1.228 177.786 176.600 -0.070 0.000 1.029 136 E CA 0.724 57.098 56.400 -0.043 0.000 0.865 136 E CB -0.198 29.478 29.700 -0.040 0.000 0.833 136 E HN 0.303 nan 8.360 nan 0.000 0.510 137 G N 1.361 110.106 108.800 -0.092 0.000 2.697 137 G HA2 -0.091 3.870 3.960 0.001 0.000 0.240 137 G HA3 -0.091 3.870 3.960 0.001 0.000 0.240 137 G C -0.213 174.541 174.900 -0.244 0.000 1.346 137 G CA 0.066 45.064 45.100 -0.170 0.000 0.887 137 G HN 0.732 nan 8.290 nan 0.000 0.569 138 A N -1.136 121.402 122.820 -0.469 0.000 2.320 138 A HA 0.917 5.238 4.320 0.001 0.000 0.334 138 A C 0.206 177.576 177.584 -0.355 0.000 1.147 138 A CA 0.601 52.353 52.037 -0.475 0.000 0.820 138 A CB 1.654 20.221 19.000 -0.722 0.000 1.218 138 A HN 1.561 nan 8.150 nan 0.000 0.482 139 T N 0.742 115.224 114.554 -0.119 0.000 2.824 139 T HA 0.561 4.911 4.350 0.001 0.000 0.282 139 T C -0.767 174.010 174.700 0.129 0.000 0.993 139 T CA -0.196 61.929 62.100 0.042 0.000 0.967 139 T CB 0.715 69.596 68.868 0.022 0.000 0.960 139 T HN 0.748 nan 8.240 nan 0.000 0.441 140 c N 2.083 120.835 118.600 0.253 0.000 2.971 140 c HA 1.020 5.590 4.570 0.001 0.000 0.310 140 c C -0.180 174.052 174.090 0.236 0.000 1.285 140 c CA -0.630 55.859 56.329 0.267 0.000 1.593 140 c CB 1.428 44.158 42.510 0.366 0.000 2.076 140 c HN 1.090 nan 8.230 nan 0.000 0.472 141 A N 0.466 123.428 122.820 0.236 0.000 2.572 141 A HA 0.898 5.218 4.320 0.001 0.000 0.295 141 A C -1.587 176.020 177.584 0.038 0.000 1.072 141 A CA -0.474 51.613 52.037 0.083 0.000 0.691 141 A CB 1.646 20.672 19.000 0.043 0.000 1.291 141 A HN 1.547 nan 8.150 nan 0.000 0.404 142 V N 1.563 121.363 119.914 -0.190 0.000 2.777 142 V HA 0.534 4.655 4.120 0.001 0.000 0.306 142 V C -1.251 174.614 176.094 -0.382 0.000 1.112 142 V CA -0.730 61.367 62.300 -0.338 0.000 0.917 142 V CB 2.014 33.388 31.823 -0.749 0.000 1.018 142 V HN 0.915 nan 8.190 nan 0.000 0.426 143 K N 5.688 125.864 120.400 -0.373 0.000 2.172 143 K HA 0.615 4.935 4.320 0.001 0.000 0.276 143 K C -1.494 174.656 176.600 -0.751 0.000 1.013 143 K CA -0.121 55.923 56.287 -0.404 0.000 0.913 143 K CB 1.520 33.823 32.500 -0.328 0.000 1.055 143 K HN 0.540 nan 8.250 nan 0.000 0.461 144 F N 0.325 120.035 119.950 -0.400 0.000 2.520 144 F HA 0.600 5.127 4.527 0.000 0.000 0.322 144 F C 0.643 176.283 175.800 -0.266 0.000 1.103 144 F CA -0.413 57.432 58.000 -0.260 0.000 0.926 144 F CB 2.547 41.569 39.000 0.037 0.000 1.154 144 F HN 0.653 nan 8.300 nan 0.000 0.453 145 G N 0.385 109.207 108.800 0.037 0.000 2.523 145 G HA2 0.379 4.339 3.960 0.001 0.000 0.291 145 G HA3 0.379 4.339 3.960 0.001 0.000 0.291 145 G C -1.571 173.616 174.900 0.478 0.000 1.450 145 G CA -0.924 44.316 45.100 0.233 0.000 0.790 145 G HN 0.602 nan 8.290 nan 0.000 0.496 146 S N -0.373 115.592 115.700 0.442 0.000 2.560 146 S HA 0.069 4.539 4.470 0.001 0.000 0.284 146 S C 1.101 176.045 174.600 0.573 0.000 1.327 146 S CA 0.054 58.535 58.200 0.468 0.000 1.055 146 S CB 0.233 63.690 63.200 0.429 0.000 0.868 146 S HN 0.585 nan 8.310 nan 0.000 0.506 147 W N 4.300 125.770 121.300 0.283 0.000 2.409 147 W HA -0.041 4.619 4.660 0.000 0.000 0.299 147 W C 1.453 178.063 176.519 0.151 0.000 1.203 147 W CA 1.625 59.062 57.345 0.152 0.000 1.298 147 W CB -0.065 29.435 29.460 0.065 0.000 1.127 147 W HN 0.731 nan 8.180 nan 0.000 0.528 148 V N -3.207 116.822 119.914 0.190 0.000 3.645 148 V HA 0.241 4.361 4.120 0.001 0.000 0.275 148 V C -0.534 175.477 176.094 -0.138 0.000 1.356 148 V CA -0.097 62.180 62.300 -0.038 0.000 1.051 148 V CB -0.855 30.879 31.823 -0.148 0.000 0.828 148 V HN -0.030 nan 8.190 nan 0.000 0.441 149 Y N 2.611 122.995 120.300 0.140 0.000 2.328 149 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 149 Y C 1.129 176.805 175.900 -0.372 0.000 1.008 149 Y CA -0.126 57.956 58.100 -0.030 0.000 1.129 149 Y CB 1.602 40.092 38.460 0.050 0.000 1.185 149 Y HN 0.308 nan 8.280 nan 0.000 0.476 150 S N 0.932 116.350 115.700 -0.471 0.000 2.641 150 S HA 0.246 4.716 4.470 0.001 0.000 0.261 150 S C 1.542 175.867 174.600 -0.460 0.000 1.257 150 S CA -0.210 57.395 58.200 -0.992 0.000 0.983 150 S CB 0.763 63.497 63.200 -0.777 0.000 0.990 150 S HN 0.915 nan 8.310 nan 0.000 0.572 151 G N -0.813 107.700 108.800 -0.479 0.000 2.559 151 G HA2 0.018 3.978 3.960 0.001 0.000 0.216 151 G HA3 0.018 3.978 3.960 0.001 0.000 0.216 151 G C 0.811 175.747 174.900 0.060 0.000 1.126 151 G CA 0.031 45.020 45.100 -0.185 0.000 0.778 151 G HN 0.713 nan 8.290 nan 0.000 0.543 152 F N -0.247 119.654 119.950 -0.083 0.000 2.710 152 F HA 0.195 4.722 4.527 0.000 0.000 0.298 152 F C 2.381 178.162 175.800 -0.031 0.000 1.137 152 F CA 0.149 58.123 58.000 -0.043 0.000 1.444 152 F CB 0.465 39.446 39.000 -0.032 0.000 1.111 152 F HN 0.194 nan 8.300 nan 0.000 0.580 153 E N 0.212 120.487 120.200 0.126 0.000 2.288 153 E HA 0.254 4.604 4.350 0.001 0.000 0.200 153 E C 0.171 176.754 176.600 -0.029 0.000 0.880 153 E CA 0.408 56.843 56.400 0.058 0.000 0.971 153 E CB 0.897 30.688 29.700 0.151 0.000 0.954 153 E HN 0.127 nan 8.360 nan 0.000 0.489 154 I N 1.724 122.294 120.570 -0.001 0.000 2.439 154 I HA 0.239 4.409 4.170 0.001 0.000 0.285 154 I C -0.993 175.146 176.117 0.037 0.000 1.021 154 I CA -0.853 60.451 61.300 0.007 0.000 1.091 154 I CB 1.669 39.694 38.000 0.042 0.000 1.242 154 I HN -0.026 nan 8.210 nan 0.000 0.439 155 D N 6.385 126.814 120.400 0.047 0.000 2.283 155 D HA 0.570 5.210 4.640 0.001 0.000 0.248 155 D C -0.773 175.569 176.300 0.069 0.000 1.072 155 D CA 0.033 54.066 54.000 0.055 0.000 0.929 155 D CB 1.271 42.105 40.800 0.056 0.000 1.182 155 D HN 0.273 nan 8.370 nan 0.000 0.433 156 L N 1.981 123.245 121.223 0.069 0.000 2.330 156 L HA 0.592 4.932 4.340 0.001 0.000 0.271 156 L C 0.011 176.918 176.870 0.061 0.000 1.013 156 L CA -0.906 53.979 54.840 0.075 0.000 0.816 156 L CB 1.618 43.728 42.059 0.085 0.000 1.287 156 L HN 0.462 nan 8.230 nan 0.000 0.435 157 K N -0.355 120.081 120.400 0.058 0.000 2.556 157 K HA 0.698 5.018 4.320 0.001 0.000 0.274 157 K C -1.254 175.369 176.600 0.038 0.000 0.966 157 K CA -0.765 55.549 56.287 0.046 0.000 0.865 157 K CB 2.175 34.700 32.500 0.041 0.000 1.444 157 K HN 0.567 nan 8.250 nan 0.000 0.433 158 T N -1.512 113.062 114.554 0.032 0.000 2.885 158 T HA 0.303 4.653 4.350 0.001 0.000 0.285 158 T C -0.163 174.547 174.700 0.018 0.000 1.019 158 T CA -0.722 61.392 62.100 0.025 0.000 1.010 158 T CB 1.497 70.384 68.868 0.032 0.000 1.022 158 T HN 0.523 nan 8.240 nan 0.000 0.466 159 D N 0.638 121.045 120.400 0.011 0.000 2.289 159 D HA 0.127 4.767 4.640 0.001 0.000 0.207 159 D C 0.770 177.076 176.300 0.010 0.000 0.966 159 D CA 1.045 55.050 54.000 0.009 0.000 0.868 159 D CB 0.501 41.303 40.800 0.004 0.000 0.943 159 D HN 0.716 nan 8.370 nan 0.000 0.514 160 T N -0.939 113.622 114.554 0.012 0.000 2.889 160 T HA 0.184 4.535 4.350 0.001 0.000 0.315 160 T C -1.055 173.655 174.700 0.016 0.000 1.291 160 T CA -0.702 61.405 62.100 0.012 0.000 1.028 160 T CB 1.638 70.512 68.868 0.010 0.000 1.235 160 T HN -0.381 nan 8.240 nan 0.000 0.491 161 D N 1.658 122.066 120.400 0.013 0.000 2.328 161 D HA 0.139 4.779 4.640 0.001 0.000 0.221 161 D C 0.154 176.458 176.300 0.008 0.000 1.072 161 D CA 0.273 54.281 54.000 0.014 0.000 0.850 161 D CB 0.434 41.241 40.800 0.011 0.000 0.922 161 D HN 0.375 nan 8.370 nan 0.000 0.516 162 Q N 0.971 120.776 119.800 0.007 0.000 2.322 162 Q HA 0.225 4.565 4.340 0.001 0.000 0.256 162 Q C 0.026 176.028 176.000 0.004 0.000 0.960 162 Q CA -0.437 55.367 55.803 0.001 0.000 0.934 162 Q CB 2.151 30.889 28.738 0.001 0.000 1.200 162 Q HN -0.053 nan 8.270 nan 0.000 0.435 163 V N 2.714 122.625 119.914 -0.005 0.000 2.673 163 V HA -0.087 4.034 4.120 0.001 0.000 0.303 163 V C 0.662 176.752 176.094 -0.005 0.000 1.046 163 V CA 0.084 62.383 62.300 -0.001 0.000 1.126 163 V CB 0.608 32.411 31.823 -0.034 0.000 0.934 163 V HN 0.634 nan 8.190 nan 0.000 0.487 164 D N 4.151 124.547 120.400 -0.007 0.000 2.339 164 D HA 0.155 4.795 4.640 0.001 0.000 0.256 164 D C 0.409 176.710 176.300 0.002 0.000 1.214 164 D CA 0.201 54.197 54.000 -0.007 0.000 0.877 164 D CB 0.961 41.747 40.800 -0.023 0.000 1.111 164 D HN 0.470 nan 8.370 nan 0.000 0.478 165 L N 2.886 124.123 121.223 0.023 0.000 2.808 165 L HA 0.018 4.358 4.340 0.001 0.000 0.246 165 L C 2.028 178.958 176.870 0.101 0.000 1.153 165 L CA -0.068 54.808 54.840 0.061 0.000 0.956 165 L CB 0.164 42.228 42.059 0.008 0.000 1.270 165 L HN 0.332 nan 8.230 nan 0.000 0.528 166 S N -2.175 113.568 115.700 0.072 0.000 2.515 166 S HA -0.039 4.431 4.470 0.001 0.000 0.231 166 S C 1.442 176.101 174.600 0.098 0.000 0.987 166 S CA 0.601 58.847 58.200 0.077 0.000 0.936 166 S CB 0.012 63.247 63.200 0.058 0.000 0.766 166 S HN 0.239 nan 8.310 nan 0.000 0.528 167 S N 0.331 116.097 115.700 0.110 0.000 2.602 167 S HA 0.339 4.809 4.470 0.001 0.000 0.240 167 S C -0.409 174.275 174.600 0.141 0.000 0.992 167 S CA -0.739 57.531 58.200 0.117 0.000 0.971 167 S CB -0.193 63.075 63.200 0.113 0.000 0.855 167 S HN 0.642 nan 8.310 nan 0.000 0.481 168 Y N 2.524 122.865 120.300 0.068 0.000 2.442 168 Y HA 0.211 4.761 4.550 0.001 0.000 0.330 168 Y C 0.004 175.991 175.900 0.146 0.000 1.129 168 Y CA -0.892 57.264 58.100 0.094 0.000 1.365 168 Y CB 0.158 38.658 38.460 0.067 0.000 1.233 168 Y HN 0.299 nan 8.280 nan 0.000 0.529 169 Y N 6.386 126.307 120.300 -0.632 0.000 2.677 169 Y HA 0.195 4.745 4.550 0.001 0.000 0.335 169 Y C 0.962 176.754 175.900 -0.179 0.000 1.162 169 Y CA -0.403 57.482 58.100 -0.357 0.000 1.483 169 Y CB 0.410 38.638 38.460 -0.386 0.000 1.209 169 Y HN 0.795 nan 8.280 nan 0.000 0.528 170 A N 3.603 126.258 122.820 -0.276 0.000 2.067 170 A HA -0.085 4.235 4.320 0.001 0.000 0.219 170 A C 1.747 179.070 177.584 -0.436 0.000 1.158 170 A CA 1.640 53.539 52.037 -0.231 0.000 0.661 170 A CB -0.288 18.649 19.000 -0.105 0.000 0.801 170 A HN 0.635 nan 8.150 nan 0.000 0.452 171 S N -0.340 114.732 115.700 -1.046 0.000 2.601 171 S HA 0.213 4.684 4.470 0.001 0.000 0.244 171 S C 0.585 174.767 174.600 -0.696 0.000 1.001 171 S CA 0.023 57.757 58.200 -0.777 0.000 0.984 171 S CB -0.087 62.796 63.200 -0.528 0.000 0.842 171 S HN 0.522 nan 8.310 nan 0.000 0.474 172 S N 1.906 117.231 115.700 -0.625 0.000 2.559 172 S HA 0.033 4.504 4.470 0.001 0.000 0.282 172 S C 1.423 176.008 174.600 -0.025 0.000 1.336 172 S CA -0.108 58.065 58.200 -0.045 0.000 1.037 172 S CB 0.401 63.667 63.200 0.111 0.000 0.853 172 S HN 0.213 nan 8.310 nan 0.000 0.523 173 K N 2.007 122.402 120.400 -0.008 0.000 2.280 173 K HA -0.045 4.275 4.320 0.001 0.000 0.202 173 K C -0.336 175.947 176.600 -0.529 0.000 1.047 173 K CA 1.232 57.354 56.287 -0.276 0.000 0.942 173 K CB -0.302 31.982 32.500 -0.359 0.000 0.739 173 K HN 0.659 nan 8.250 nan 0.000 0.457 174 Y N 0.845 121.262 120.300 0.195 0.000 2.425 174 Y HA 0.175 4.726 4.550 0.001 0.000 0.344 174 Y C 0.184 176.247 175.900 0.273 0.000 0.969 174 Y CA -1.394 56.855 58.100 0.249 0.000 1.052 174 Y CB 1.537 40.196 38.460 0.332 0.000 1.215 174 Y HN -0.026 nan 8.280 nan 0.000 0.451 175 E N 2.725 123.108 120.200 0.306 0.000 2.248 175 E HA 0.534 4.884 4.350 0.001 0.000 0.272 175 E C -1.095 175.554 176.600 0.081 0.000 1.008 175 E CA -0.800 55.701 56.400 0.168 0.000 0.856 175 E CB 1.615 31.373 29.700 0.097 0.000 1.120 175 E HN 0.361 nan 8.360 nan 0.000 0.397 176 I N 3.677 124.158 120.570 -0.149 0.000 2.315 176 I HA 0.072 4.243 4.170 0.001 0.000 0.291 176 I C 1.031 177.107 176.117 -0.069 0.000 1.006 176 I CA -0.486 60.718 61.300 -0.160 0.000 1.265 176 I CB 0.898 38.636 38.000 -0.438 0.000 1.387 176 I HN 0.773 nan 8.210 nan 0.000 0.475 177 L N 4.164 125.384 121.223 -0.004 0.000 2.202 177 L HA 0.062 4.403 4.340 0.001 0.000 0.205 177 L C 0.707 177.568 176.870 -0.015 0.000 1.083 177 L CA 0.641 55.478 54.840 -0.006 0.000 0.790 177 L CB -0.174 41.888 42.059 0.005 0.000 0.942 177 L HN 0.794 nan 8.230 nan 0.000 0.452 178 S N -1.166 114.527 115.700 -0.012 0.000 2.552 178 S HA 0.773 5.243 4.470 0.001 0.000 0.272 178 S C -1.076 173.511 174.600 -0.022 0.000 1.150 178 S CA -0.424 57.764 58.200 -0.019 0.000 0.849 178 S CB 2.423 65.619 63.200 -0.008 0.000 1.113 178 S HN 0.100 nan 8.310 nan 0.000 0.458 179 A N 1.509 124.307 122.820 -0.036 0.000 2.466 179 A HA 0.830 5.150 4.320 0.001 0.000 0.284 179 A C -0.277 177.279 177.584 -0.046 0.000 1.049 179 A CA -0.264 51.743 52.037 -0.050 0.000 0.760 179 A CB 1.044 19.998 19.000 -0.077 0.000 1.274 179 A HN 1.794 nan 8.150 nan 0.000 0.412 180 T N -0.155 114.369 114.554 -0.049 0.000 2.916 180 T HA 0.772 5.122 4.350 0.001 0.000 0.292 180 T C -0.758 173.910 174.700 -0.054 0.000 1.055 180 T CA -0.673 61.406 62.100 -0.035 0.000 1.009 180 T CB 1.678 70.534 68.868 -0.019 0.000 1.118 180 T HN 0.975 nan 8.240 nan 0.000 0.497 181 Q N 0.664 120.451 119.800 -0.022 0.000 2.290 181 Q HA 0.612 4.952 4.340 0.001 0.000 0.269 181 Q C -1.534 174.478 176.000 0.019 0.000 1.016 181 Q CA -0.876 54.923 55.803 -0.006 0.000 0.754 181 Q CB 1.767 30.546 28.738 0.067 0.000 1.247 181 Q HN 0.619 nan 8.270 nan 0.000 0.451 182 T N 2.061 116.624 114.554 0.016 0.000 2.879 182 T HA 0.374 4.724 4.350 0.001 0.000 0.290 182 T C -0.687 174.030 174.700 0.028 0.000 0.993 182 T CA -0.722 61.390 62.100 0.020 0.000 0.975 182 T CB 1.591 70.465 68.868 0.010 0.000 0.981 182 T HN 0.573 nan 8.240 nan 0.000 0.439 183 R N 2.618 123.137 120.500 0.033 0.000 2.537 183 R HA 0.251 4.592 4.340 0.001 0.000 0.280 183 R C -0.446 175.870 176.300 0.027 0.000 1.058 183 R CA 0.200 56.322 56.100 0.036 0.000 1.057 183 R CB 0.444 30.766 30.300 0.036 0.000 0.973 183 R HN 0.635 nan 8.270 nan 0.000 0.438 184 Q N 2.185 121.999 119.800 0.024 0.000 2.423 184 Q HA 0.435 4.776 4.340 0.001 0.000 0.278 184 Q C -1.407 174.591 176.000 -0.003 0.000 1.097 184 Q CA -1.145 54.666 55.803 0.014 0.000 0.809 184 Q CB 3.000 31.747 28.738 0.015 0.000 1.391 184 Q HN 0.351 nan 8.270 nan 0.000 0.428 185 V N 2.179 122.075 119.914 -0.030 0.000 2.409 185 V HA 0.330 4.450 4.120 0.001 0.000 0.291 185 V C -0.534 175.438 176.094 -0.203 0.000 1.020 185 V CA -0.761 61.474 62.300 -0.108 0.000 0.848 185 V CB 1.497 33.269 31.823 -0.085 0.000 0.990 185 V HN 0.624 nan 8.190 nan 0.000 0.430 186 Q N 3.199 122.787 119.800 -0.354 0.000 2.306 186 Q HA 0.550 4.890 4.340 0.001 0.000 0.265 186 Q C -0.969 174.539 176.000 -0.820 0.000 1.022 186 Q CA -0.562 54.912 55.803 -0.548 0.000 0.853 186 Q CB 2.510 30.764 28.738 -0.808 0.000 1.327 186 Q HN 0.737 nan 8.270 nan 0.000 0.449 187 H N 1.892 120.700 119.070 -0.436 0.000 2.762 187 H HA 0.336 4.892 4.556 0.001 0.000 0.310 187 H C -0.835 174.336 175.328 -0.263 0.000 1.004 187 H CA -0.173 55.709 56.048 -0.276 0.000 1.267 187 H CB 0.594 30.281 29.762 -0.125 0.000 1.437 187 H HN 0.529 nan 8.280 nan 0.000 0.498 188 Y N 0.731 121.034 120.300 0.006 0.000 2.361 188 Y HA 0.004 4.554 4.550 0.000 0.000 0.332 188 Y C 1.800 177.667 175.900 -0.054 0.000 1.101 188 Y CA -0.731 57.323 58.100 -0.076 0.000 1.137 188 Y CB 1.556 39.875 38.460 -0.235 0.000 1.207 188 Y HN 0.584 nan 8.280 nan 0.000 0.463 189 S N -0.708 115.060 115.700 0.112 0.000 2.442 189 S HA -0.228 4.242 4.470 0.001 0.000 0.236 189 S C 1.877 176.484 174.600 0.012 0.000 1.007 189 S CA 1.015 59.242 58.200 0.046 0.000 0.965 189 S CB -1.122 62.092 63.200 0.023 0.000 0.773 189 S HN 0.941 nan 8.310 nan 0.000 0.504 190 C N 0.576 119.862 119.300 -0.023 0.000 2.410 190 C HA 0.223 4.683 4.460 0.001 0.000 0.281 190 C C 1.015 175.986 174.990 -0.031 0.000 1.318 190 C CA -0.953 58.024 59.018 -0.068 0.000 1.776 190 C CB -2.119 25.516 27.740 -0.176 0.000 1.942 190 C HN 0.641 nan 8.230 nan 0.000 0.508 191 C N 0.593 119.901 119.300 0.014 0.000 2.642 191 C HA 0.440 4.900 4.460 0.001 0.000 0.344 191 C C -1.058 173.980 174.990 0.079 0.000 1.110 191 C CA -0.564 58.486 59.018 0.053 0.000 1.298 191 C CB 1.575 29.372 27.740 0.096 0.000 1.827 191 C HN 0.317 nan 8.230 nan 0.000 0.467 192 P HA -0.075 nan 4.420 nan 0.000 0.219 192 P C 0.086 177.419 177.300 0.055 0.000 1.150 192 P CA 1.274 64.417 63.100 0.072 0.000 0.814 192 P CB 0.509 32.255 31.700 0.075 0.000 0.787 193 E N 1.610 121.806 120.200 -0.006 0.000 2.249 193 E HA 0.279 4.629 4.350 0.001 0.000 0.280 193 E C -2.229 174.206 176.600 -0.275 0.000 1.016 193 E CA -2.540 53.699 56.400 -0.269 0.000 0.830 193 E CB 0.492 29.947 29.700 -0.408 0.000 1.081 193 E HN 0.211 nan 8.360 nan 0.000 0.395 194 P HA 0.009 nan 4.420 nan 0.000 0.271 194 P C -1.217 175.869 177.300 -0.357 0.000 1.218 194 P CA 0.239 63.088 63.100 -0.418 0.000 0.780 194 P CB 0.451 31.846 31.700 -0.508 0.000 0.901 195 Y N 0.828 120.923 120.300 -0.341 0.000 2.457 195 Y HA 0.406 4.956 4.550 0.000 0.000 0.333 195 Y C 0.651 176.490 175.900 -0.101 0.000 1.119 195 Y CA -0.995 57.025 58.100 -0.134 0.000 1.143 195 Y CB 1.491 39.988 38.460 0.061 0.000 1.230 195 Y HN 0.112 nan 8.280 nan 0.000 0.469 196 I N 2.377 123.007 120.570 0.101 0.000 2.493 196 I HA 0.307 4.477 4.170 0.001 0.000 0.298 196 I C -0.743 175.471 176.117 0.160 0.000 0.998 196 I CA -0.911 60.438 61.300 0.081 0.000 1.137 196 I CB 1.242 39.267 38.000 0.042 0.000 1.310 196 I HN 0.711 nan 8.210 nan 0.000 0.445 197 D N 3.753 124.212 120.400 0.098 0.000 2.552 197 D HA 0.604 5.244 4.640 0.001 0.000 0.239 197 D C -1.345 174.981 176.300 0.043 0.000 1.139 197 D CA -0.622 53.402 54.000 0.040 0.000 0.914 197 D CB 2.096 42.843 40.800 -0.088 0.000 1.461 197 D HN 0.116 nan 8.370 nan 0.000 0.462 198 V N 1.136 121.089 119.914 0.065 0.000 2.357 198 V HA 0.355 4.475 4.120 0.001 0.000 0.284 198 V C -0.349 175.791 176.094 0.077 0.000 1.018 198 V CA -0.874 61.483 62.300 0.095 0.000 0.841 198 V CB 1.081 33.003 31.823 0.165 0.000 0.991 198 V HN 0.659 nan 8.190 nan 0.000 0.437 199 N N 4.163 122.874 118.700 0.018 0.000 2.414 199 N HA 0.359 5.100 4.740 0.001 0.000 0.256 199 N C -0.966 174.505 175.510 -0.065 0.000 1.029 199 N CA -0.691 52.343 53.050 -0.027 0.000 0.948 199 N CB 1.228 39.704 38.487 -0.018 0.000 1.102 199 N HN 0.527 nan 8.380 nan 0.000 0.496 200 L N 5.533 126.675 121.223 -0.134 0.000 2.260 200 L HA 0.393 4.734 4.340 0.001 0.000 0.289 200 L C -1.169 175.600 176.870 -0.169 0.000 1.057 200 L CA -0.370 54.320 54.840 -0.250 0.000 0.811 200 L CB 1.151 42.909 42.059 -0.502 0.000 1.184 200 L HN 0.199 nan 8.230 nan 0.000 0.429 201 V N 6.155 126.004 119.914 -0.108 0.000 2.409 201 V HA 0.552 4.673 4.120 0.001 0.000 0.291 201 V C -0.468 175.615 176.094 -0.020 0.000 1.020 201 V CA -0.623 61.655 62.300 -0.036 0.000 0.848 201 V CB 1.793 33.609 31.823 -0.011 0.000 0.990 201 V HN 0.519 nan 8.190 nan 0.000 0.430 202 V N 4.797 124.737 119.914 0.043 0.000 2.540 202 V HA 0.526 4.646 4.120 0.001 0.000 0.302 202 V C -0.195 176.035 176.094 0.227 0.000 1.035 202 V CA -0.910 61.439 62.300 0.081 0.000 0.873 202 V CB 1.952 33.797 31.823 0.036 0.000 0.992 202 V HN 0.847 nan 8.190 nan 0.000 0.428 203 K N 5.391 125.899 120.400 0.181 0.000 2.274 203 K HA 0.733 5.053 4.320 0.001 0.000 0.262 203 K C -1.413 175.320 176.600 0.221 0.000 0.961 203 K CA -0.422 55.961 56.287 0.160 0.000 0.833 203 K CB 1.326 33.853 32.500 0.045 0.000 1.102 203 K HN 0.650 nan 8.250 nan 0.000 0.436 204 F N 1.288 121.235 119.950 -0.006 0.000 2.645 204 F HA 0.639 5.166 4.527 0.001 0.000 0.310 204 F C -1.190 174.651 175.800 0.069 0.000 1.102 204 F CA -1.189 56.823 58.000 0.020 0.000 0.952 204 F CB 1.330 40.342 39.000 0.020 0.000 1.326 204 F HN 0.531 nan 8.300 nan 0.000 0.456 205 R N 0.746 121.369 120.500 0.206 0.000 2.710 205 R HA 0.392 4.732 4.340 0.001 0.000 0.270 205 R C -1.714 174.750 176.300 0.275 0.000 1.021 205 R CA -0.820 55.357 56.100 0.127 0.000 0.889 205 R CB 1.947 32.261 30.300 0.022 0.000 1.243 205 R HN 0.858 nan 8.270 nan 0.000 0.464 206 E N 2.185 122.498 120.200 0.189 0.000 2.415 206 E HA -0.016 4.334 4.350 0.001 0.000 0.263 206 E C -0.481 176.121 176.600 0.004 0.000 0.995 206 E CA 0.173 56.597 56.400 0.040 0.000 0.915 206 E CB 0.763 30.466 29.700 0.004 0.000 0.951 206 E HN 0.225 nan 8.360 nan 0.000 0.449 207 R N 3.811 124.283 120.500 -0.048 0.000 2.248 207 R HA 0.066 4.407 4.340 0.001 0.000 0.337 207 R C -0.225 176.050 176.300 -0.041 0.000 1.085 207 R CA -0.188 55.898 56.100 -0.024 0.000 0.934 207 R CB 0.136 30.418 30.300 -0.030 0.000 1.034 207 R HN 0.342 nan 8.270 nan 0.000 0.465 208 R N 0.000 120.486 120.500 -0.023 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 208 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535