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 3k94_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIHIVGGGPR ELLPDLRFYD GEDVXWVGVD RGTXTLLEAG FRPVRAFGDF DATA SEQUENCE DSLPAEDVVK LQQAFPDLDV WPAEKDKTDX EIALDWAVEQ TARXIRLFGA DATA SEQUENCE TGGRLDHLFG NVELLLKYAD RPIEIVDRQN VLTVHLPGTY TVXYDARYcY DATA SEQUENCE VSYIPVSETV AEFTLTGFKY PLTNXHISRG STLXISNELI QSSGTFSFSE DATA SEQUENCE GILXXIRSSD SScL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.928 176.117 -0.315 0.000 1.063 2 I CA 0.000 61.155 61.300 -0.241 0.000 1.566 2 I CB 0.000 37.805 38.000 -0.326 0.000 1.214 3 I N 5.062 125.509 120.570 -0.205 0.000 2.362 3 I HA 0.372 4.543 4.170 0.001 0.000 0.289 3 I C -0.327 175.799 176.117 0.016 0.000 0.994 3 I CA -0.427 60.798 61.300 -0.125 0.000 1.158 3 I CB 1.310 39.284 38.000 -0.043 0.000 1.315 3 I HN 0.463 nan 8.210 nan 0.000 0.451 4 H N 6.820 125.779 119.070 -0.185 0.000 2.587 4 H HA 0.526 5.083 4.556 0.001 0.000 0.325 4 H C -0.690 174.754 175.328 0.193 0.000 1.012 4 H CA -0.746 55.249 56.048 -0.089 0.000 1.213 4 H CB 1.901 31.250 29.762 -0.690 0.000 1.431 4 H HN 0.403 nan 8.280 nan 0.000 0.492 5 I N 4.279 125.066 120.570 0.361 0.000 2.354 5 I HA 0.178 4.349 4.170 0.001 0.000 0.292 5 I C -0.357 175.984 176.117 0.374 0.000 0.989 5 I CA -0.885 60.601 61.300 0.311 0.000 1.188 5 I CB 1.798 39.888 38.000 0.150 0.000 1.342 5 I HN 0.267 nan 8.210 nan 0.000 0.457 6 V N 6.077 126.201 119.914 0.351 0.000 2.313 6 V HA 0.466 4.586 4.120 0.001 0.000 0.278 6 V C 0.774 176.959 176.094 0.151 0.000 1.017 6 V CA -0.408 62.062 62.300 0.284 0.000 0.823 6 V CB 0.934 32.902 31.823 0.241 0.000 1.010 6 V HN 0.925 nan 8.190 nan 0.000 0.443 7 G N 3.128 111.991 108.800 0.105 0.000 2.510 7 G HA2 0.492 4.452 3.960 0.001 0.000 0.280 7 G HA3 0.492 4.452 3.960 0.001 0.000 0.280 7 G C 0.802 175.714 174.900 0.020 0.000 1.386 7 G CA -0.009 45.111 45.100 0.033 0.000 1.047 7 G HN 0.873 nan 8.290 nan 0.000 0.527 8 G N -0.938 107.852 108.800 -0.017 0.000 3.523 8 G HA2 0.476 4.437 3.960 0.001 0.000 0.270 8 G HA3 0.476 4.437 3.960 0.001 0.000 0.270 8 G C 0.721 175.634 174.900 0.022 0.000 1.134 8 G CA 0.466 45.565 45.100 -0.002 0.000 0.825 8 G HN 0.826 nan 8.290 nan 0.000 0.534 9 G N 0.564 109.381 108.800 0.029 0.000 2.684 9 G HA2 0.427 4.388 3.960 0.001 0.000 0.255 9 G HA3 0.427 4.388 3.960 0.001 0.000 0.255 9 G C -2.267 172.660 174.900 0.045 0.000 1.219 9 G CA -0.947 44.187 45.100 0.057 0.000 0.901 9 G HN 0.065 nan 8.290 nan 0.000 0.548 10 P HA -0.001 nan 4.420 nan 0.000 0.257 10 P C 0.719 178.034 177.300 0.026 0.000 1.162 10 P CA -0.074 63.045 63.100 0.031 0.000 0.762 10 P CB 0.608 32.324 31.700 0.028 0.000 0.753 11 R N 5.578 126.089 120.500 0.018 0.000 2.127 11 R HA -0.198 4.143 4.340 0.001 0.000 0.238 11 R C 1.740 178.047 176.300 0.013 0.000 1.134 11 R CA 1.885 57.992 56.100 0.011 0.000 0.975 11 R CB -0.694 29.607 30.300 0.001 0.000 0.865 11 R HN 0.513 nan 8.270 nan 0.000 0.447 12 E N 0.464 120.672 120.200 0.014 0.000 2.347 12 E HA -0.154 4.197 4.350 0.001 0.000 0.196 12 E C 1.553 178.165 176.600 0.020 0.000 1.008 12 E CA 0.921 57.329 56.400 0.013 0.000 0.852 12 E CB -0.269 29.438 29.700 0.011 0.000 0.783 12 E HN 0.475 nan 8.360 nan 0.000 0.505 13 L N 0.452 121.690 121.223 0.025 0.000 2.492 13 L HA 0.103 4.443 4.340 0.001 0.000 0.223 13 L C 0.558 177.456 176.870 0.046 0.000 1.132 13 L CA -0.229 54.629 54.840 0.030 0.000 0.850 13 L CB -0.167 41.907 42.059 0.025 0.000 0.966 13 L HN 0.031 nan 8.230 nan 0.000 0.454 14 L N 1.507 122.759 121.223 0.048 0.000 2.426 14 L HA 0.173 4.514 4.340 0.001 0.000 0.271 14 L C -1.596 175.311 176.870 0.062 0.000 1.169 14 L CA -1.197 53.683 54.840 0.066 0.000 0.836 14 L CB -0.324 41.759 42.059 0.039 0.000 1.112 14 L HN -0.153 nan 8.230 nan 0.000 0.465 15 P HA 0.002 nan 4.420 nan 0.000 0.274 15 P C -0.757 176.605 177.300 0.104 0.000 1.260 15 P CA -0.568 62.596 63.100 0.107 0.000 0.793 15 P CB 0.458 32.281 31.700 0.206 0.000 1.048 16 D N 0.387 120.868 120.400 0.136 0.000 2.349 16 D HA 0.020 4.660 4.640 0.001 0.000 0.266 16 D C 1.269 177.821 176.300 0.420 0.000 1.293 16 D CA 0.159 54.296 54.000 0.229 0.000 0.926 16 D CB -0.045 40.906 40.800 0.251 0.000 1.090 16 D HN 0.196 nan 8.370 nan 0.000 0.502 17 L N 3.813 125.185 121.223 0.248 0.000 2.275 17 L HA -0.097 4.244 4.340 0.001 0.000 0.215 17 L C 2.439 179.628 176.870 0.533 0.000 1.119 17 L CA 0.533 55.543 54.840 0.284 0.000 0.790 17 L CB -0.171 41.879 42.059 -0.015 0.000 0.919 17 L HN 0.347 nan 8.230 nan 0.000 0.443 18 R N -0.226 120.545 120.500 0.451 0.000 2.139 18 R HA -0.180 4.160 4.340 0.001 0.000 0.243 18 R C 1.958 178.371 176.300 0.189 0.000 1.145 18 R CA 1.500 57.814 56.100 0.356 0.000 0.976 18 R CB -0.355 30.005 30.300 0.100 0.000 0.866 18 R HN 0.281 nan 8.270 nan 0.000 0.449 19 F N -1.915 118.162 119.950 0.212 0.000 2.748 19 F HA -0.027 4.501 4.527 0.001 0.000 0.299 19 F C 0.894 176.624 175.800 -0.116 0.000 1.154 19 F CA 0.534 58.550 58.000 0.026 0.000 1.446 19 F CB 0.259 39.228 39.000 -0.050 0.000 1.112 19 F HN 0.000 nan 8.300 nan 0.000 0.584 20 Y N -1.210 119.321 120.300 0.384 0.000 2.531 20 Y HA 0.162 4.712 4.550 0.001 0.000 0.249 20 Y C 0.400 176.547 175.900 0.412 0.000 1.168 20 Y CA -0.931 57.405 58.100 0.394 0.000 1.226 20 Y CB 0.145 38.797 38.460 0.320 0.000 1.177 20 Y HN -0.171 nan 8.280 nan 0.000 0.527 21 D N -0.018 120.634 120.400 0.419 0.000 2.294 21 D HA 0.575 5.216 4.640 0.001 0.000 0.250 21 D C 0.212 176.543 176.300 0.052 0.000 1.058 21 D CA 0.187 54.320 54.000 0.222 0.000 0.950 21 D CB 1.351 42.124 40.800 -0.045 0.000 1.158 21 D HN 0.290 nan 8.370 nan 0.000 0.453 22 G N 0.862 109.641 108.800 -0.036 0.000 2.523 22 G HA2 0.135 4.095 3.960 0.001 0.000 0.291 22 G HA3 0.135 4.095 3.960 0.001 0.000 0.291 22 G C 0.061 174.924 174.900 -0.062 0.000 1.450 22 G CA -0.421 44.651 45.100 -0.046 0.000 0.790 22 G HN 0.479 nan 8.290 nan 0.000 0.496 23 E N -0.891 119.286 120.200 -0.039 0.000 2.153 23 E HA -0.142 4.208 4.350 0.001 0.000 0.194 23 E C 1.108 177.675 176.600 -0.054 0.000 0.988 23 E CA 1.502 57.885 56.400 -0.028 0.000 0.811 23 E CB 0.145 29.836 29.700 -0.014 0.000 0.746 23 E HN 0.362 nan 8.360 nan 0.000 0.466 24 D N -0.434 119.916 120.400 -0.083 0.000 2.328 24 D HA 0.043 4.683 4.640 0.001 0.000 0.226 24 D C -0.206 175.983 176.300 -0.185 0.000 1.066 24 D CA -0.030 53.907 54.000 -0.105 0.000 0.861 24 D CB 0.528 41.274 40.800 -0.090 0.000 0.912 24 D HN -0.069 nan 8.370 nan 0.000 0.521 28 V N 2.227 122.403 119.914 0.437 0.000 2.623 28 V HA 0.841 4.962 4.120 0.001 0.000 0.304 28 V C 0.126 176.396 176.094 0.293 0.000 1.054 28 V CA -0.693 61.800 62.300 0.321 0.000 0.882 28 V CB 1.773 33.798 31.823 0.338 0.000 1.002 28 V HN 0.703 nan 8.190 nan 0.000 0.424 29 G N 2.940 111.865 108.800 0.209 0.000 2.367 29 G HA2 0.611 4.571 3.960 0.001 0.000 0.314 29 G HA3 0.611 4.571 3.960 0.001 0.000 0.314 29 G C -1.108 173.892 174.900 0.166 0.000 1.130 29 G CA -0.414 44.773 45.100 0.144 0.000 0.864 29 G HN 0.576 nan 8.290 nan 0.000 0.486 30 V N 3.332 123.316 119.914 0.117 0.000 2.525 30 V HA 0.382 4.502 4.120 0.001 0.000 0.299 30 V C 0.268 176.377 176.094 0.025 0.000 1.034 30 V CA -0.495 61.863 62.300 0.097 0.000 0.863 30 V CB 0.929 32.792 31.823 0.066 0.000 0.999 30 V HN 1.073 nan 8.190 nan 0.000 0.423 31 D N 2.502 122.901 120.400 -0.001 0.000 3.396 31 D HA -0.214 4.426 4.640 0.001 0.000 0.196 31 D C 1.374 177.645 176.300 -0.048 0.000 1.347 31 D CA 1.295 55.273 54.000 -0.035 0.000 1.106 31 D CB -0.030 40.753 40.800 -0.028 0.000 0.619 31 D HN 0.606 nan 8.370 nan 0.000 0.728 32 R N 0.840 121.320 120.500 -0.033 0.000 2.261 32 R HA -0.100 4.241 4.340 0.001 0.000 0.236 32 R C 2.187 178.471 176.300 -0.026 0.000 1.141 32 R CA 1.288 57.370 56.100 -0.029 0.000 1.001 32 R CB -0.761 29.533 30.300 -0.011 0.000 0.866 32 R HN 0.541 nan 8.270 nan 0.000 0.468 33 G N 1.058 109.852 108.800 -0.009 0.000 2.475 33 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 33 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 33 G C 0.711 175.603 174.900 -0.013 0.000 1.125 33 G CA 0.824 45.930 45.100 0.010 0.000 0.755 33 G HN 0.258 nan 8.290 nan 0.000 0.565 37 L N 1.593 122.709 121.223 -0.179 0.000 2.046 37 L HA 0.077 4.417 4.340 0.001 0.000 0.208 37 L C 2.329 179.016 176.870 -0.305 0.000 1.077 37 L CA 1.421 56.112 54.840 -0.248 0.000 0.747 37 L CB -0.517 41.449 42.059 -0.155 0.000 0.896 37 L HN 0.248 nan 8.230 nan 0.000 0.432 38 L N -0.631 120.422 121.223 -0.284 0.000 2.046 38 L HA -0.217 4.124 4.340 0.001 0.000 0.208 38 L C 2.481 179.206 176.870 -0.243 0.000 1.077 38 L CA 1.170 55.809 54.840 -0.335 0.000 0.747 38 L CB -0.450 41.388 42.059 -0.369 0.000 0.896 38 L HN 0.226 nan 8.230 nan 0.000 0.432 39 E N 0.199 120.278 120.200 -0.202 0.000 2.153 39 E HA -0.185 4.166 4.350 0.001 0.000 0.194 39 E C 2.129 178.578 176.600 -0.253 0.000 0.988 39 E CA 1.294 57.591 56.400 -0.173 0.000 0.811 39 E CB -0.149 29.473 29.700 -0.131 0.000 0.746 39 E HN 0.449 nan 8.360 nan 0.000 0.466 40 A N -0.538 122.054 122.820 -0.380 0.000 2.167 40 A HA 0.239 4.560 4.320 0.001 0.000 0.214 40 A C 1.734 178.826 177.584 -0.821 0.000 1.151 40 A CA 0.938 52.611 52.037 -0.606 0.000 0.735 40 A CB -0.423 18.116 19.000 -0.769 0.000 0.802 40 A HN 0.328 nan 8.150 nan 0.000 0.467 41 G N -2.031 106.434 108.800 -0.559 0.000 2.137 41 G HA2 -0.203 3.758 3.960 0.001 0.000 0.237 41 G HA3 -0.203 3.758 3.960 0.001 0.000 0.237 41 G C -0.289 174.427 174.900 -0.307 0.000 1.002 41 G CA 0.122 44.993 45.100 -0.383 0.000 0.702 41 G HN 0.337 nan 8.290 nan 0.000 0.515 42 F N 0.710 120.507 119.950 -0.254 0.000 2.388 42 F HA 0.562 5.090 4.527 0.001 0.000 0.358 42 F C 0.777 176.443 175.800 -0.222 0.000 1.122 42 F CA -1.974 55.859 58.000 -0.279 0.000 1.056 42 F CB 1.297 39.889 39.000 -0.680 0.000 1.155 42 F HN 0.128 nan 8.300 nan 0.000 0.461 43 R N 4.953 125.507 120.500 0.091 0.000 2.347 43 R HA 0.357 4.698 4.340 0.001 0.000 0.304 43 R C -2.574 173.792 176.300 0.109 0.000 1.072 43 R CA -1.413 54.698 56.100 0.019 0.000 0.980 43 R CB 0.568 30.941 30.300 0.122 0.000 0.986 43 R HN 0.266 nan 8.270 nan 0.000 0.448 44 P HA -0.029 nan 4.420 nan 0.000 0.275 44 P C 0.700 178.075 177.300 0.125 0.000 1.227 44 P CA -0.343 62.848 63.100 0.151 0.000 0.781 44 P CB 1.056 32.809 31.700 0.088 0.000 0.906 45 V N 0.402 120.407 119.914 0.151 0.000 3.141 45 V HA 0.109 4.229 4.120 0.001 0.000 0.265 45 V C 0.810 176.924 176.094 0.034 0.000 1.126 45 V CA 0.975 63.346 62.300 0.119 0.000 1.141 45 V CB -1.059 30.865 31.823 0.168 0.000 0.743 45 V HN 0.593 nan 8.190 nan 0.000 0.492 46 R N -0.622 119.865 120.500 -0.021 0.000 2.664 46 R HA 0.665 5.005 4.340 0.001 0.000 0.260 46 R C -1.649 174.552 176.300 -0.166 0.000 1.062 46 R CA 0.190 56.180 56.100 -0.183 0.000 0.902 46 R CB 1.628 31.616 30.300 -0.522 0.000 1.258 46 R HN 0.381 nan 8.270 nan 0.000 0.465 47 A N 2.990 125.651 122.820 -0.266 0.000 2.454 47 A HA 0.840 5.161 4.320 0.001 0.000 0.302 47 A C -1.724 175.625 177.584 -0.391 0.000 1.079 47 A CA -0.540 51.393 52.037 -0.174 0.000 0.731 47 A CB 1.125 20.061 19.000 -0.106 0.000 1.299 47 A HN 0.413 nan 8.150 nan 0.000 0.413 48 F N 0.569 120.508 119.950 -0.018 0.000 2.529 48 F HA 0.746 5.274 4.527 0.001 0.000 0.320 48 F C 0.763 176.547 175.800 -0.027 0.000 1.118 48 F CA 0.569 58.576 58.000 0.011 0.000 0.915 48 F CB 2.553 41.547 39.000 -0.010 0.000 1.161 48 F HN 1.269 nan 8.300 nan 0.000 0.445 49 G N 2.157 111.032 108.800 0.126 0.000 2.347 49 G HA2 0.165 4.125 3.960 0.001 0.000 0.341 49 G HA3 0.165 4.125 3.960 0.001 0.000 0.341 49 G C -2.339 172.547 174.900 -0.024 0.000 1.287 49 G CA -1.142 43.982 45.100 0.040 0.000 0.984 49 G HN 0.424 nan 8.290 nan 0.000 0.526 50 D N -0.797 119.589 120.400 -0.024 0.000 2.269 50 D HA 0.609 5.249 4.640 0.001 0.000 0.244 50 D C 0.721 176.994 176.300 -0.044 0.000 0.992 50 D CA -0.585 53.428 54.000 0.022 0.000 0.894 50 D CB 1.494 42.341 40.800 0.078 0.000 1.248 50 D HN 0.124 nan 8.370 nan 0.000 0.468 51 F N 0.408 120.366 119.950 0.013 0.000 2.325 51 F HA -0.085 4.442 4.527 0.001 0.000 0.299 51 F C 2.035 177.843 175.800 0.014 0.000 1.090 51 F CA 0.507 58.513 58.000 0.011 0.000 1.392 51 F CB 0.013 39.016 39.000 0.004 0.000 1.053 51 F HN 0.213 nan 8.300 nan 0.000 0.521 52 D N -0.180 120.333 120.400 0.187 0.000 2.182 52 D HA -0.142 4.499 4.640 0.001 0.000 0.201 52 D C 2.118 178.463 176.300 0.074 0.000 0.986 52 D CA 1.329 55.395 54.000 0.109 0.000 0.847 52 D CB -0.279 40.572 40.800 0.085 0.000 0.942 52 D HN 0.149 nan 8.370 nan 0.000 0.467 53 S N -0.364 115.369 115.700 0.055 0.000 2.561 53 S HA 0.051 4.521 4.470 0.001 0.000 0.225 53 S C 1.034 175.646 174.600 0.021 0.000 0.977 53 S CA 0.083 58.302 58.200 0.031 0.000 0.926 53 S CB 0.358 63.566 63.200 0.014 0.000 0.769 53 S HN 0.190 nan 8.310 nan 0.000 0.533 54 L N 1.719 122.957 121.223 0.026 0.000 2.344 54 L HA 0.438 4.778 4.340 0.001 0.000 0.272 54 L C -2.510 174.383 176.870 0.039 0.000 1.035 54 L CA -2.662 52.189 54.840 0.020 0.000 0.807 54 L CB 0.294 42.359 42.059 0.009 0.000 1.237 54 L HN -0.164 nan 8.230 nan 0.000 0.442 55 P HA 0.007 nan 4.420 nan 0.000 0.266 55 P C 0.180 177.506 177.300 0.042 0.000 1.195 55 P CA 0.016 63.135 63.100 0.032 0.000 0.768 55 P CB 0.830 32.543 31.700 0.023 0.000 0.838 56 A N 3.710 126.553 122.820 0.039 0.000 1.884 56 A HA -0.283 4.037 4.320 0.001 0.000 0.219 56 A C 1.782 179.392 177.584 0.044 0.000 1.197 56 A CA 2.151 54.213 52.037 0.042 0.000 0.637 56 A CB -1.236 17.782 19.000 0.030 0.000 0.827 56 A HN 0.627 nan 8.150 nan 0.000 0.450 57 E N 0.554 120.775 120.200 0.035 0.000 2.153 57 E HA -0.135 4.216 4.350 0.001 0.000 0.194 57 E C 1.385 178.012 176.600 0.044 0.000 0.988 57 E CA 1.268 57.688 56.400 0.033 0.000 0.811 57 E CB -0.417 29.297 29.700 0.024 0.000 0.746 57 E HN 0.603 nan 8.360 nan 0.000 0.466 58 D N 0.077 120.504 120.400 0.045 0.000 2.144 58 D HA -0.083 4.557 4.640 0.001 0.000 0.200 58 D C 1.894 178.247 176.300 0.087 0.000 0.978 58 D CA 0.746 54.776 54.000 0.050 0.000 0.833 58 D CB -0.115 40.704 40.800 0.031 0.000 0.961 58 D HN 0.072 nan 8.370 nan 0.000 0.470 59 V N 0.471 120.452 119.914 0.112 0.000 2.427 59 V HA -0.184 3.936 4.120 0.001 0.000 0.248 59 V C 2.543 178.723 176.094 0.144 0.000 1.051 59 V CA 0.911 63.327 62.300 0.192 0.000 1.048 59 V CB -0.400 31.539 31.823 0.194 0.000 0.666 59 V HN 0.059 nan 8.190 nan 0.000 0.456 60 V N -0.089 119.877 119.914 0.086 0.000 2.244 60 V HA -0.283 3.837 4.120 0.001 0.000 0.244 60 V C 2.409 178.548 176.094 0.075 0.000 1.042 60 V CA 2.356 64.691 62.300 0.060 0.000 1.006 60 V CB -0.707 31.139 31.823 0.038 0.000 0.641 60 V HN 0.489 nan 8.190 nan 0.000 0.446 61 K N -0.453 119.993 120.400 0.075 0.000 2.127 61 K HA -0.236 4.084 4.320 0.001 0.000 0.208 61 K C 2.160 178.842 176.600 0.137 0.000 1.047 61 K CA 1.829 58.168 56.287 0.086 0.000 0.927 61 K CB -0.194 32.345 32.500 0.066 0.000 0.716 61 K HN 0.389 nan 8.250 nan 0.000 0.450 62 L N 0.272 121.587 121.223 0.154 0.000 2.102 62 L HA -0.129 4.211 4.340 0.001 0.000 0.202 62 L C 2.062 179.083 176.870 0.251 0.000 1.076 62 L CA 1.105 56.073 54.840 0.214 0.000 0.761 62 L CB -0.051 42.119 42.059 0.185 0.000 0.921 62 L HN 0.275 nan 8.230 nan 0.000 0.444 63 Q N -0.853 119.066 119.800 0.198 0.000 2.488 63 Q HA -0.181 4.160 4.340 0.001 0.000 0.211 63 Q C 1.731 177.768 176.000 0.062 0.000 0.967 63 Q CA 0.522 56.393 55.803 0.113 0.000 0.926 63 Q CB 0.226 28.970 28.738 0.009 0.000 0.992 63 Q HN 0.456 nan 8.270 nan 0.000 0.506 64 Q N -0.607 119.238 119.800 0.075 0.000 2.259 64 Q HA 0.076 4.417 4.340 0.001 0.000 0.201 64 Q C 1.224 177.218 176.000 -0.010 0.000 0.938 64 Q CA 1.090 56.909 55.803 0.026 0.000 0.872 64 Q CB 0.454 29.210 28.738 0.029 0.000 0.971 64 Q HN 0.320 nan 8.270 nan 0.000 0.494 65 A N -1.363 121.470 122.820 0.021 0.000 2.259 65 A HA 0.266 4.586 4.320 0.001 0.000 0.213 65 A C 0.079 177.324 177.584 -0.564 0.000 1.209 65 A CA -0.147 51.766 52.037 -0.207 0.000 0.910 65 A CB 0.437 19.377 19.000 -0.099 0.000 0.946 65 A HN 0.198 nan 8.150 nan 0.000 0.497 66 F N -0.577 119.390 119.950 0.028 0.000 2.627 66 F HA 0.325 4.853 4.527 0.001 0.000 0.344 66 F C -2.173 173.655 175.800 0.046 0.000 1.505 66 F CA -1.380 56.642 58.000 0.035 0.000 1.111 66 F CB 1.402 40.426 39.000 0.040 0.000 1.585 66 F HN 0.013 nan 8.300 nan 0.000 0.582 67 P HA -0.083 nan 4.420 nan 0.000 0.221 67 P C 0.933 178.272 177.300 0.065 0.000 1.150 67 P CA 1.220 64.360 63.100 0.067 0.000 0.800 67 P CB 0.358 32.059 31.700 0.002 0.000 0.787 68 D N -0.680 119.762 120.400 0.070 0.000 2.324 68 D HA 0.033 4.674 4.640 0.001 0.000 0.235 68 D C 0.460 176.809 176.300 0.082 0.000 1.095 68 D CA -0.033 54.000 54.000 0.056 0.000 0.871 68 D CB -0.236 40.589 40.800 0.042 0.000 0.906 68 D HN 0.100 nan 8.370 nan 0.000 0.522 69 L N 1.657 122.958 121.223 0.129 0.000 2.513 69 L HA -0.011 4.330 4.340 0.001 0.000 0.272 69 L C 0.207 177.110 176.870 0.055 0.000 1.187 69 L CA 0.089 54.997 54.840 0.113 0.000 0.895 69 L CB 0.610 42.753 42.059 0.139 0.000 1.147 69 L HN -0.222 nan 8.230 nan 0.000 0.483 70 D N 4.299 124.710 120.400 0.018 0.000 2.359 70 D HA 0.171 4.812 4.640 0.001 0.000 0.250 70 D C -0.899 175.351 176.300 -0.084 0.000 1.264 70 D CA 0.040 54.015 54.000 -0.042 0.000 0.911 70 D CB 0.298 41.114 40.800 0.026 0.000 1.056 70 D HN 0.249 nan 8.370 nan 0.000 0.499 71 V N 4.636 124.462 119.914 -0.147 0.000 2.398 71 V HA 0.368 4.488 4.120 0.001 0.000 0.286 71 V C -0.417 175.516 176.094 -0.269 0.000 1.026 71 V CA -0.858 61.359 62.300 -0.137 0.000 0.868 71 V CB 1.115 32.940 31.823 0.003 0.000 0.982 71 V HN 0.425 nan 8.190 nan 0.000 0.443 72 W N 6.808 127.884 121.300 -0.373 0.000 2.376 72 W HA 0.520 5.180 4.660 0.001 0.000 0.312 72 W C -2.050 174.432 176.519 -0.062 0.000 1.060 72 W CA -2.461 54.736 57.345 -0.247 0.000 1.221 72 W CB 0.881 30.101 29.460 -0.401 0.000 1.281 72 W HN 0.326 nan 8.180 nan 0.000 0.456 73 P HA 0.136 nan 4.420 nan 0.000 0.270 73 P C 0.009 177.421 177.300 0.186 0.000 1.223 73 P CA -0.095 63.087 63.100 0.137 0.000 0.785 73 P CB 0.733 32.489 31.700 0.094 0.000 0.923 74 A N 2.243 125.148 122.820 0.142 0.000 2.492 74 A HA 0.091 4.411 4.320 0.001 0.000 0.236 74 A C 0.456 178.115 177.584 0.125 0.000 1.078 74 A CA 0.321 52.437 52.037 0.131 0.000 0.773 74 A CB -0.381 18.675 19.000 0.093 0.000 1.023 74 A HN 0.608 nan 8.150 nan 0.000 0.504 75 E N -0.552 119.716 120.200 0.113 0.000 2.355 75 E HA 0.401 4.752 4.350 0.001 0.000 0.261 75 E C -1.045 175.600 176.600 0.074 0.000 0.943 75 E CA -1.268 55.193 56.400 0.100 0.000 0.806 75 E CB 0.882 30.650 29.700 0.113 0.000 1.286 75 E HN 0.571 nan 8.360 nan 0.000 0.424 76 K N 1.281 121.721 120.400 0.066 0.000 2.430 76 K HA 0.014 4.334 4.320 0.001 0.000 0.280 76 K C -0.554 176.074 176.600 0.046 0.000 1.063 76 K CA 0.123 56.441 56.287 0.052 0.000 1.071 76 K CB -0.290 32.239 32.500 0.048 0.000 0.899 76 K HN 0.393 nan 8.250 nan 0.000 0.473 77 D N 1.389 121.814 120.400 0.042 0.000 2.751 77 D HA -0.205 4.436 4.640 0.001 0.000 0.233 77 D C -0.909 175.412 176.300 0.036 0.000 1.149 77 D CA 1.151 55.172 54.000 0.036 0.000 0.682 77 D CB -0.653 40.164 40.800 0.029 0.000 1.068 77 D HN 0.726 nan 8.370 nan 0.000 0.429 78 K N -0.171 120.254 120.400 0.043 0.000 2.468 78 K HA 0.380 4.701 4.320 0.001 0.000 0.252 78 K C 0.408 177.031 176.600 0.040 0.000 0.932 78 K CA -0.742 55.568 56.287 0.039 0.000 0.794 78 K CB 1.986 34.512 32.500 0.044 0.000 1.241 78 K HN 0.045 nan 8.250 nan 0.000 0.428 79 T N -0.913 113.658 114.554 0.028 0.000 2.813 79 T HA 0.132 4.482 4.350 0.001 0.000 0.297 79 T C 0.354 175.054 174.700 0.000 0.000 1.036 79 T CA -0.625 61.485 62.100 0.016 0.000 1.044 79 T CB 0.553 69.422 68.868 0.002 0.000 0.993 79 T HN 0.313 nan 8.240 nan 0.000 0.535 83 I N 0.527 121.027 120.570 -0.117 0.000 2.286 83 I HA -0.004 4.166 4.170 0.001 0.000 0.248 83 I C 2.341 178.149 176.117 -0.514 0.000 1.115 83 I CA 1.722 62.927 61.300 -0.158 0.000 1.392 83 I CB -0.539 37.459 38.000 -0.002 0.000 1.065 83 I HN 0.187 nan 8.210 nan 0.000 0.418 84 A N 1.843 124.129 122.820 -0.891 0.000 1.877 84 A HA -0.174 4.146 4.320 0.001 0.000 0.216 84 A C 2.313 179.643 177.584 -0.423 0.000 1.186 84 A CA 1.959 53.212 52.037 -1.306 0.000 0.620 84 A CB -0.956 17.491 19.000 -0.921 0.000 0.822 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 L N 0.046 121.123 121.223 -0.242 0.000 2.093 85 L HA -0.141 4.200 4.340 0.001 0.000 0.208 85 L C 1.597 178.363 176.870 -0.173 0.000 1.085 85 L CA 2.344 57.096 54.840 -0.147 0.000 0.755 85 L CB -0.722 41.293 42.059 -0.075 0.000 0.904 85 L HN 0.328 nan 8.230 nan 0.000 0.435 86 D N -1.250 119.099 120.400 -0.085 0.000 2.123 86 D HA -0.275 4.366 4.640 0.001 0.000 0.196 86 D C 1.759 178.021 176.300 -0.062 0.000 0.992 86 D CA 1.578 55.559 54.000 -0.032 0.000 0.833 86 D CB -0.397 40.435 40.800 0.054 0.000 0.954 86 D HN 0.599 nan 8.370 nan 0.000 0.455 87 W N 1.808 122.968 121.300 -0.233 0.000 2.379 87 W HA -0.084 4.576 4.660 0.001 0.000 0.307 87 W C 2.412 178.824 176.519 -0.180 0.000 1.200 87 W CA 2.252 59.481 57.345 -0.194 0.000 1.297 87 W CB -0.430 28.928 29.460 -0.169 0.000 1.140 87 W HN -0.046 nan 8.180 nan 0.000 0.507 88 A N 0.019 122.753 122.820 -0.142 0.000 1.908 88 A HA -0.229 4.092 4.320 0.001 0.000 0.218 88 A C 2.021 179.335 177.584 -0.451 0.000 1.181 88 A CA 2.378 54.194 52.037 -0.369 0.000 0.627 88 A CB -1.324 17.613 19.000 -0.106 0.000 0.818 88 A HN 0.218 nan 8.150 nan 0.000 0.445 89 V N 0.181 119.844 119.914 -0.418 0.000 2.594 89 V HA -0.228 3.893 4.120 0.001 0.000 0.253 89 V C 2.143 178.021 176.094 -0.362 0.000 1.069 89 V CA 2.134 64.167 62.300 -0.445 0.000 1.082 89 V CB -0.749 30.638 31.823 -0.726 0.000 0.680 89 V HN 0.656 nan 8.190 nan 0.000 0.469 90 E N -0.502 119.470 120.200 -0.379 0.000 2.482 90 E HA -0.112 4.239 4.350 0.001 0.000 0.196 90 E C 1.614 177.998 176.600 -0.360 0.000 1.047 90 E CA 0.280 56.489 56.400 -0.319 0.000 0.869 90 E CB 0.057 29.587 29.700 -0.283 0.000 0.836 90 E HN 0.571 nan 8.360 nan 0.000 0.520 91 Q N 0.028 119.547 119.800 -0.467 0.000 2.280 91 Q HA -0.003 4.338 4.340 0.001 0.000 0.201 91 Q C 0.212 176.050 176.000 -0.270 0.000 0.890 91 Q CA 0.685 56.231 55.803 -0.428 0.000 0.947 91 Q CB 0.213 28.582 28.738 -0.614 0.000 1.081 91 Q HN 0.336 nan 8.270 nan 0.000 0.502 92 T N -1.572 112.848 114.554 -0.223 0.000 3.506 92 T HA -0.187 4.164 4.350 0.001 0.000 0.407 92 T C 0.023 174.635 174.700 -0.147 0.000 0.766 92 T CA 0.426 62.432 62.100 -0.156 0.000 2.070 92 T CB -2.038 66.760 68.868 -0.117 0.000 1.712 92 T HN 0.392 nan 8.240 nan 0.000 0.692 93 A N 1.697 124.420 122.820 -0.163 0.000 2.303 93 A HA 0.798 5.119 4.320 0.001 0.000 0.317 93 A C 0.685 178.210 177.584 -0.098 0.000 1.149 93 A CA -0.617 51.338 52.037 -0.138 0.000 0.822 93 A CB 0.998 19.902 19.000 -0.160 0.000 1.131 93 A HN 0.942 nan 8.150 nan 0.000 0.493 97 R N 6.179 126.662 120.500 -0.029 0.000 2.534 97 R HA 0.734 5.074 4.340 0.001 0.000 0.301 97 R C -1.300 174.774 176.300 -0.378 0.000 0.961 97 R CA -0.934 54.984 56.100 -0.303 0.000 0.871 97 R CB 2.358 32.337 30.300 -0.535 0.000 1.170 97 R HN 0.439 nan 8.270 nan 0.000 0.446 98 L N 4.331 125.285 121.223 -0.448 0.000 2.262 98 L HA 0.468 4.809 4.340 0.001 0.000 0.288 98 L C -0.627 175.950 176.870 -0.488 0.000 1.035 98 L CA -0.455 54.199 54.840 -0.310 0.000 0.820 98 L CB 0.282 42.229 42.059 -0.185 0.000 1.204 98 L HN 0.401 nan 8.230 nan 0.000 0.424 99 F N 0.228 120.137 119.950 -0.068 0.000 2.450 99 F HA 0.560 5.088 4.527 0.001 0.000 0.328 99 F C 1.411 177.191 175.800 -0.033 0.000 1.068 99 F CA -0.274 57.685 58.000 -0.068 0.000 1.007 99 F CB 1.349 40.326 39.000 -0.038 0.000 1.251 99 F HN 0.647 nan 8.300 nan 0.000 0.492 100 G N 0.334 109.229 108.800 0.159 0.000 2.225 100 G HA2 -0.210 3.751 3.960 0.001 0.000 0.267 100 G HA3 -0.210 3.751 3.960 0.001 0.000 0.267 100 G C 0.558 175.475 174.900 0.028 0.000 1.024 100 G CA 0.468 45.618 45.100 0.082 0.000 0.784 100 G HN 1.109 nan 8.290 nan 0.000 0.507 101 A N -1.030 121.786 122.820 -0.006 0.000 2.348 101 A HA 0.614 4.935 4.320 0.001 0.000 0.224 101 A C 1.423 178.985 177.584 -0.037 0.000 1.227 101 A CA 1.697 53.712 52.037 -0.038 0.000 0.885 101 A CB 0.201 19.153 19.000 -0.079 0.000 0.933 101 A HN 1.583 nan 8.150 nan 0.000 0.506 102 T N -4.188 110.348 114.554 -0.030 0.000 2.938 102 T HA 0.640 4.991 4.350 0.001 0.000 0.285 102 T C 0.564 175.263 174.700 -0.002 0.000 1.028 102 T CA 0.014 62.090 62.100 -0.040 0.000 1.005 102 T CB 1.265 70.094 68.868 -0.065 0.000 1.157 102 T HN 1.923 nan 8.240 nan 0.000 0.550 103 G N -0.635 108.160 108.800 -0.009 0.000 2.855 103 G HA2 0.322 4.283 3.960 0.001 0.000 0.352 103 G HA3 0.322 4.283 3.960 0.001 0.000 0.352 103 G C 0.686 175.606 174.900 0.033 0.000 1.415 103 G CA 0.249 45.355 45.100 0.011 0.000 0.871 103 G HN 2.545 nan 8.290 nan 0.000 0.543 104 G N -0.222 108.595 108.800 0.029 0.000 2.596 104 G HA2 -0.223 3.738 3.960 0.001 0.000 0.304 104 G HA3 -0.223 3.738 3.960 0.001 0.000 0.304 104 G C 0.552 175.459 174.900 0.012 0.000 1.189 104 G CA 1.169 46.286 45.100 0.029 0.000 0.986 104 G HN 1.565 nan 8.290 nan 0.000 0.548 105 R N 0.787 121.277 120.500 -0.017 0.000 2.404 105 R HA 0.349 4.689 4.340 0.001 0.000 0.315 105 R C 1.564 177.839 176.300 -0.043 0.000 1.032 105 R CA -0.182 55.857 56.100 -0.102 0.000 0.992 105 R CB 0.218 30.310 30.300 -0.347 0.000 0.959 105 R HN 0.425 nan 8.270 nan 0.000 0.428 106 L N 2.678 123.918 121.223 0.028 0.000 2.376 106 L HA -0.159 4.182 4.340 0.001 0.000 0.219 106 L C 1.775 178.791 176.870 0.244 0.000 1.133 106 L CA 0.770 55.707 54.840 0.161 0.000 0.816 106 L CB -0.335 41.877 42.059 0.256 0.000 0.933 106 L HN 0.719 nan 8.230 nan 0.000 0.449 107 D N -0.968 119.481 120.400 0.082 0.000 2.218 107 D HA -0.240 4.401 4.640 0.001 0.000 0.204 107 D C 1.647 178.034 176.300 0.146 0.000 0.976 107 D CA 1.389 55.442 54.000 0.088 0.000 0.853 107 D CB -0.419 40.370 40.800 -0.018 0.000 0.939 107 D HN 0.491 nan 8.370 nan 0.000 0.481 108 H N -0.058 119.054 119.070 0.071 0.000 2.299 108 H HA -0.041 4.516 4.556 0.001 0.000 0.302 108 H C 2.259 177.592 175.328 0.007 0.000 1.078 108 H CA 0.884 56.952 56.048 0.033 0.000 1.323 108 H CB 0.044 29.817 29.762 0.017 0.000 1.381 108 H HN 0.038 nan 8.280 nan 0.000 0.498 109 L N 0.464 121.752 121.223 0.107 0.000 1.990 109 L HA -0.205 4.136 4.340 0.001 0.000 0.213 109 L C 1.824 178.602 176.870 -0.154 0.000 1.072 109 L CA 1.663 56.449 54.840 -0.089 0.000 0.755 109 L CB -0.728 41.191 42.059 -0.234 0.000 0.889 109 L HN 0.115 nan 8.230 nan 0.000 0.432 110 F N 0.032 119.985 119.950 0.005 0.000 2.186 110 F HA -0.025 4.503 4.527 0.001 0.000 0.299 110 F C 2.462 178.258 175.800 -0.007 0.000 1.090 110 F CA 1.401 59.394 58.000 -0.011 0.000 1.307 110 F CB -1.301 37.688 39.000 -0.019 0.000 1.019 110 F HN 0.212 nan 8.300 nan 0.000 0.489 111 G N -0.158 108.743 108.800 0.168 0.000 2.418 111 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 111 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 111 G C 1.627 176.553 174.900 0.043 0.000 1.158 111 G CA 0.913 46.071 45.100 0.098 0.000 0.771 111 G HN 0.235 nan 8.290 nan 0.000 0.545 112 N N 0.418 119.129 118.700 0.019 0.000 2.166 112 N HA -0.093 4.648 4.740 0.001 0.000 0.186 112 N C 2.299 177.782 175.510 -0.044 0.000 1.019 112 N CA 0.981 54.016 53.050 -0.025 0.000 0.856 112 N CB -0.413 38.044 38.487 -0.051 0.000 0.993 112 N HN 0.199 nan 8.380 nan 0.000 0.426 113 V N 1.978 121.855 119.914 -0.061 0.000 2.427 113 V HA -0.149 3.972 4.120 0.001 0.000 0.248 113 V C 2.134 178.209 176.094 -0.032 0.000 1.051 113 V CA 1.367 63.625 62.300 -0.070 0.000 1.048 113 V CB -0.330 31.431 31.823 -0.103 0.000 0.666 113 V HN 0.235 nan 8.190 nan 0.000 0.456 114 E N 0.084 120.283 120.200 -0.003 0.000 2.110 114 E HA -0.177 4.174 4.350 0.001 0.000 0.193 114 E C 2.218 178.791 176.600 -0.044 0.000 0.988 114 E CA 1.050 57.441 56.400 -0.013 0.000 0.804 114 E CB -0.324 29.378 29.700 0.003 0.000 0.745 114 E HN 0.513 nan 8.360 nan 0.000 0.458 115 L N 0.107 121.314 121.223 -0.027 0.000 2.017 115 L HA -0.216 4.124 4.340 0.001 0.000 0.208 115 L C 2.461 179.343 176.870 0.019 0.000 1.073 115 L CA 0.697 55.529 54.840 -0.012 0.000 0.745 115 L CB -0.406 41.677 42.059 0.039 0.000 0.894 115 L HN 0.128 nan 8.230 nan 0.000 0.432 116 L N -0.666 120.559 121.223 0.004 0.000 2.079 116 L HA -0.243 4.098 4.340 0.001 0.000 0.210 116 L C 2.314 179.176 176.870 -0.014 0.000 1.081 116 L CA 1.716 56.555 54.840 -0.001 0.000 0.752 116 L CB -0.526 41.496 42.059 -0.061 0.000 0.896 116 L HN 0.173 nan 8.230 nan 0.000 0.433 117 L N -1.098 120.099 121.223 -0.043 0.000 2.072 117 L HA -0.191 4.150 4.340 0.001 0.000 0.205 117 L C 2.549 179.372 176.870 -0.078 0.000 1.079 117 L CA 1.066 55.878 54.840 -0.048 0.000 0.752 117 L CB -0.521 41.512 42.059 -0.043 0.000 0.906 117 L HN 0.247 nan 8.230 nan 0.000 0.436 118 K N 0.194 120.499 120.400 -0.158 0.000 2.103 118 K HA -0.215 4.106 4.320 0.001 0.000 0.207 118 K C 0.683 177.079 176.600 -0.342 0.000 1.048 118 K CA 1.622 57.723 56.287 -0.309 0.000 0.930 118 K CB -0.040 32.164 32.500 -0.493 0.000 0.716 118 K HN 0.198 nan 8.250 nan 0.000 0.444 119 Y N -0.025 120.253 120.300 -0.036 0.000 2.867 119 Y HA 0.344 4.895 4.550 0.001 0.000 0.351 119 Y C 1.137 177.011 175.900 -0.043 0.000 1.046 119 Y CA -0.414 57.661 58.100 -0.041 0.000 1.520 119 Y CB 0.133 38.561 38.460 -0.054 0.000 1.337 119 Y HN 0.131 nan 8.280 nan 0.000 0.525 120 A N -0.013 122.850 122.820 0.071 0.000 2.067 120 A HA -0.173 4.148 4.320 0.001 0.000 0.219 120 A C 1.913 179.529 177.584 0.053 0.000 1.158 120 A CA 1.767 53.824 52.037 0.033 0.000 0.661 120 A CB -0.286 18.732 19.000 0.031 0.000 0.801 120 A HN 0.522 nan 8.150 nan 0.000 0.452 121 D N -0.451 119.996 120.400 0.079 0.000 2.363 121 D HA -0.057 4.583 4.640 0.001 0.000 0.220 121 D C 0.475 176.812 176.300 0.062 0.000 0.994 121 D CA 0.244 54.291 54.000 0.079 0.000 0.890 121 D CB -0.151 40.691 40.800 0.070 0.000 0.906 121 D HN 0.223 nan 8.370 nan 0.000 0.530 122 R N 0.905 121.434 120.500 0.049 0.000 2.598 122 R HA 0.443 4.783 4.340 0.001 0.000 0.279 122 R C -2.578 173.715 176.300 -0.012 0.000 0.984 122 R CA -2.259 53.844 56.100 0.004 0.000 0.999 122 R CB 0.006 30.282 30.300 -0.041 0.000 1.114 122 R HN -0.015 nan 8.270 nan 0.000 0.493 123 P HA 0.357 nan 4.420 nan 0.000 0.274 123 P C -0.571 176.701 177.300 -0.046 0.000 1.470 123 P CA 0.067 63.159 63.100 -0.013 0.000 1.001 123 P CB 0.131 31.835 31.700 0.006 0.000 1.332 124 I N 2.141 122.670 120.570 -0.068 0.000 2.582 124 I HA 0.375 4.546 4.170 0.001 0.000 0.292 124 I C 0.195 176.243 176.117 -0.114 0.000 1.066 124 I CA -0.763 60.484 61.300 -0.090 0.000 1.053 124 I CB 2.859 40.808 38.000 -0.085 0.000 1.241 124 I HN 0.110 nan 8.210 nan 0.000 0.421 125 E N 5.696 125.812 120.200 -0.140 0.000 2.238 125 E HA 0.586 4.937 4.350 0.001 0.000 0.267 125 E C -1.075 175.377 176.600 -0.247 0.000 0.887 125 E CA -0.817 55.477 56.400 -0.176 0.000 0.769 125 E CB 3.157 32.759 29.700 -0.163 0.000 1.187 125 E HN 0.420 nan 8.360 nan 0.000 0.416 126 I N 2.672 123.099 120.570 -0.238 0.000 2.331 126 I HA 0.256 4.426 4.170 0.001 0.000 0.292 126 I C -0.684 175.252 176.117 -0.302 0.000 0.998 126 I CA -0.709 60.428 61.300 -0.271 0.000 1.267 126 I CB 1.129 39.005 38.000 -0.207 0.000 1.386 126 I HN 0.155 nan 8.210 nan 0.000 0.476 127 V N 5.528 125.196 119.914 -0.409 0.000 2.638 127 V HA 0.470 4.591 4.120 0.001 0.000 0.306 127 V C -0.727 175.252 176.094 -0.190 0.000 1.052 127 V CA -0.559 61.530 62.300 -0.352 0.000 0.885 127 V CB 2.005 33.485 31.823 -0.573 0.000 0.999 127 V HN 0.862 nan 8.190 nan 0.000 0.424 128 D N 3.108 123.474 120.400 -0.057 0.000 2.744 128 D HA 0.297 4.937 4.640 0.001 0.000 0.304 128 D C 0.883 177.236 176.300 0.089 0.000 1.179 128 D CA -0.875 53.143 54.000 0.030 0.000 1.024 128 D CB 0.957 41.761 40.800 0.007 0.000 1.453 128 D HN 0.379 nan 8.370 nan 0.000 0.529 129 R N -0.825 119.727 120.500 0.087 0.000 2.303 129 R HA -0.079 4.262 4.340 0.001 0.000 0.225 129 R C 0.777 177.150 176.300 0.122 0.000 1.114 129 R CA 1.387 57.545 56.100 0.097 0.000 1.007 129 R CB -0.408 29.926 30.300 0.058 0.000 0.861 129 R HN 0.477 nan 8.270 nan 0.000 0.471 130 Q N -0.421 119.457 119.800 0.130 0.000 2.113 130 Q HA 0.281 4.622 4.340 0.001 0.000 0.225 130 Q C -0.765 175.347 176.000 0.186 0.000 0.786 130 Q CA -0.235 55.667 55.803 0.166 0.000 0.989 130 Q CB 1.124 29.921 28.738 0.098 0.000 1.174 130 Q HN 0.279 nan 8.270 nan 0.000 0.470 131 N N 0.185 118.946 118.700 0.102 0.000 2.331 131 N HA 0.376 5.117 4.740 0.001 0.000 0.280 131 N C -1.496 173.881 175.510 -0.221 0.000 1.155 131 N CA -0.303 52.694 53.050 -0.088 0.000 0.822 131 N CB 3.036 41.468 38.487 -0.092 0.000 1.619 131 N HN -0.219 nan 8.380 nan 0.000 0.476 132 V N 1.982 121.648 119.914 -0.414 0.000 2.443 132 V HA 0.439 4.560 4.120 0.001 0.000 0.293 132 V C -0.344 175.590 176.094 -0.266 0.000 1.021 132 V CA -0.704 61.392 62.300 -0.340 0.000 0.848 132 V CB 2.072 33.652 31.823 -0.405 0.000 0.998 132 V HN 0.515 nan 8.190 nan 0.000 0.424 133 L N 6.079 127.175 121.223 -0.212 0.000 2.313 133 L HA 0.896 5.236 4.340 0.001 0.000 0.283 133 L C 0.059 176.832 176.870 -0.161 0.000 1.013 133 L CA 0.178 54.908 54.840 -0.183 0.000 0.816 133 L CB 1.863 43.812 42.059 -0.183 0.000 1.236 133 L HN 0.869 nan 8.230 nan 0.000 0.419 134 T N 1.906 116.382 114.554 -0.130 0.000 2.901 134 T HA 0.745 5.095 4.350 0.001 0.000 0.293 134 T C -0.513 174.036 174.700 -0.250 0.000 1.084 134 T CA -0.596 61.394 62.100 -0.184 0.000 1.008 134 T CB 1.853 70.647 68.868 -0.122 0.000 1.170 134 T HN 0.572 nan 8.240 nan 0.000 0.509 135 V N -0.832 118.820 119.914 -0.436 0.000 2.914 135 V HA 0.907 5.027 4.120 0.001 0.000 0.314 135 V C -1.643 174.125 176.094 -0.542 0.000 1.084 135 V CA -0.979 61.127 62.300 -0.324 0.000 0.963 135 V CB 1.454 33.193 31.823 -0.140 0.000 1.025 135 V HN 1.174 nan 8.190 nan 0.000 0.432 136 H N 2.402 121.522 119.070 0.084 0.000 2.894 136 H HA 0.745 5.301 4.556 0.001 0.000 0.367 136 H C -0.713 174.850 175.328 0.392 0.000 1.144 136 H CA -0.540 55.598 56.048 0.150 0.000 1.180 136 H CB 1.906 31.713 29.762 0.075 0.000 1.758 136 H HN 0.785 nan 8.280 nan 0.000 0.541 137 L N 2.634 124.126 121.223 0.449 0.000 2.448 137 L HA 0.454 4.794 4.340 0.001 0.000 0.258 137 L C -2.058 174.919 176.870 0.179 0.000 1.104 137 L CA -2.246 52.814 54.840 0.368 0.000 0.800 137 L CB 0.634 42.813 42.059 0.200 0.000 1.241 137 L HN 0.387 nan 8.230 nan 0.000 0.472 138 P HA 0.151 nan 4.420 nan 0.000 0.264 138 P C -0.241 176.777 177.300 -0.470 0.000 1.183 138 P CA 0.377 63.124 63.100 -0.590 0.000 0.763 138 P CB 0.517 32.096 31.700 -0.202 0.000 0.807 139 G N 1.069 109.456 108.800 -0.688 0.000 2.327 139 G HA2 0.369 4.330 3.960 0.001 0.000 0.291 139 G HA3 0.369 4.330 3.960 0.001 0.000 0.291 139 G C -1.672 172.779 174.900 -0.749 0.000 1.290 139 G CA -0.516 44.191 45.100 -0.654 0.000 0.857 139 G HN 0.352 nan 8.290 nan 0.000 0.520 140 T N 0.758 114.811 114.554 -0.836 0.000 2.809 140 T HA 0.659 5.010 4.350 0.001 0.000 0.284 140 T C -1.495 172.709 174.700 -0.826 0.000 0.992 140 T CA -0.065 61.656 62.100 -0.632 0.000 0.957 140 T CB 0.929 69.588 68.868 -0.349 0.000 0.942 140 T HN 0.400 nan 8.240 nan 0.000 0.439 141 Y N 0.820 120.805 120.300 -0.524 0.000 2.446 141 Y HA 0.510 5.060 4.550 0.001 0.000 0.345 141 Y C 0.857 176.614 175.900 -0.238 0.000 0.984 141 Y CA -0.974 56.832 58.100 -0.489 0.000 1.058 141 Y CB 1.774 39.648 38.460 -0.977 0.000 1.220 141 Y HN 0.434 nan 8.280 nan 0.000 0.455 142 T N 3.198 117.811 114.554 0.098 0.000 2.845 142 T HA 0.593 4.943 4.350 0.001 0.000 0.288 142 T C -0.176 174.684 174.700 0.267 0.000 0.980 142 T CA -0.485 61.711 62.100 0.160 0.000 1.071 142 T CB 0.821 69.751 68.868 0.103 0.000 0.941 142 T HN 0.344 nan 8.240 nan 0.000 0.487 146 D N 4.157 124.247 120.400 -0.516 0.000 2.788 146 D HA 0.523 5.164 4.640 0.001 0.000 0.247 146 D C 0.277 176.263 176.300 -0.523 0.000 1.236 146 D CA 0.364 54.194 54.000 -0.283 0.000 0.898 146 D CB 2.225 43.030 40.800 0.009 0.000 1.401 146 D HN 0.806 nan 8.370 nan 0.000 0.549 147 A N 4.351 126.972 122.820 -0.332 0.000 2.024 147 A HA -0.168 4.152 4.320 0.001 0.000 0.220 147 A C 1.891 179.271 177.584 -0.340 0.000 1.164 147 A CA 1.118 52.998 52.037 -0.261 0.000 0.643 147 A CB -0.199 18.770 19.000 -0.053 0.000 0.806 147 A HN 0.656 nan 8.150 nan 0.000 0.451 148 R N -2.110 118.103 120.500 -0.478 0.000 2.237 148 R HA -0.065 4.275 4.340 0.001 0.000 0.219 148 R C -0.695 175.032 176.300 -0.955 0.000 1.080 148 R CA 0.736 56.360 56.100 -0.794 0.000 0.995 148 R CB -0.111 29.497 30.300 -1.154 0.000 0.875 148 R HN 0.614 nan 8.270 nan 0.000 0.462 149 Y N -1.186 119.003 120.300 -0.186 0.000 2.333 149 Y HA 0.154 4.704 4.550 0.001 0.000 0.324 149 Y C 0.592 176.319 175.900 -0.287 0.000 1.033 149 Y CA -1.804 56.188 58.100 -0.180 0.000 1.224 149 Y CB 0.841 39.233 38.460 -0.114 0.000 1.120 149 Y HN 0.021 nan 8.280 nan 0.000 0.457 150 c N -0.481 117.956 118.600 -0.272 0.000 2.791 150 c HA 0.464 5.034 4.570 0.001 0.000 0.270 150 c C -0.111 173.675 174.090 -0.506 0.000 1.257 150 c CA -0.325 55.742 56.329 -0.435 0.000 1.699 150 c CB -1.761 40.436 42.510 -0.521 0.000 1.904 150 c HN 0.569 nan 8.230 nan 0.000 0.603 151 Y N 0.193 120.523 120.300 0.050 0.000 2.468 151 Y HA 0.710 5.261 4.550 0.001 0.000 0.342 151 Y C -0.148 175.756 175.900 0.008 0.000 1.021 151 Y CA -1.244 56.880 58.100 0.041 0.000 1.079 151 Y CB 1.412 39.892 38.460 0.033 0.000 1.226 151 Y HN -0.141 nan 8.280 nan 0.000 0.460 152 V N 2.125 122.141 119.914 0.171 0.000 2.569 152 V HA 0.529 4.649 4.120 0.001 0.000 0.301 152 V C -0.766 175.253 176.094 -0.125 0.000 1.044 152 V CA -0.731 61.567 62.300 -0.004 0.000 0.874 152 V CB 1.694 33.599 31.823 0.138 0.000 1.002 152 V HN 0.853 nan 8.190 nan 0.000 0.424 153 S N 3.550 119.051 115.700 -0.331 0.000 2.536 153 S HA 0.838 5.308 4.470 0.001 0.000 0.298 153 S C -1.477 172.744 174.600 -0.633 0.000 1.083 153 S CA -0.563 57.444 58.200 -0.323 0.000 0.995 153 S CB 1.620 64.722 63.200 -0.164 0.000 1.058 153 S HN 0.548 nan 8.310 nan 0.000 0.488 154 Y N 1.099 121.315 120.300 -0.141 0.000 2.350 154 Y HA 0.628 5.179 4.550 0.001 0.000 0.338 154 Y C -0.189 175.556 175.900 -0.258 0.000 0.961 154 Y CA -0.760 57.188 58.100 -0.253 0.000 1.100 154 Y CB 1.075 39.337 38.460 -0.330 0.000 1.179 154 Y HN 0.440 nan 8.280 nan 0.000 0.454 155 I N 5.665 126.159 120.570 -0.126 0.000 2.499 155 I HA 0.369 4.539 4.170 0.001 0.000 0.288 155 I C -2.522 173.483 176.117 -0.187 0.000 1.048 155 I CA -2.367 58.846 61.300 -0.145 0.000 1.062 155 I CB 2.485 40.421 38.000 -0.108 0.000 1.238 155 I HN 0.349 nan 8.210 nan 0.000 0.426 156 P HA 0.104 nan 4.420 nan 0.000 0.271 156 P C 0.339 177.554 177.300 -0.140 0.000 1.216 156 P CA -0.094 62.872 63.100 -0.222 0.000 0.771 156 P CB 1.937 33.507 31.700 -0.217 0.000 0.864 157 V N 1.570 121.410 119.914 -0.124 0.000 2.788 157 V HA -0.034 4.087 4.120 0.001 0.000 0.241 157 V C 1.463 177.522 176.094 -0.058 0.000 1.083 157 V CA 1.253 63.510 62.300 -0.072 0.000 1.103 157 V CB -0.429 31.362 31.823 -0.054 0.000 0.800 157 V HN 0.659 nan 8.190 nan 0.000 0.476 158 S N -0.001 115.662 115.700 -0.063 0.000 2.624 158 S HA 0.133 4.604 4.470 0.001 0.000 0.263 158 S C 0.999 175.565 174.600 -0.057 0.000 1.287 158 S CA 0.106 58.280 58.200 -0.043 0.000 0.990 158 S CB 1.355 64.541 63.200 -0.024 0.000 0.950 158 S HN 0.368 nan 8.310 nan 0.000 0.561 159 E N 0.809 120.987 120.200 -0.037 0.000 2.085 159 E HA -0.076 4.274 4.350 0.001 0.000 0.194 159 E C 0.730 177.294 176.600 -0.059 0.000 0.994 159 E CA 1.636 58.015 56.400 -0.036 0.000 0.801 159 E CB -0.126 29.567 29.700 -0.011 0.000 0.743 159 E HN 0.890 nan 8.360 nan 0.000 0.453 160 T N -2.932 111.581 114.554 -0.068 0.000 2.906 160 T HA 0.644 4.994 4.350 0.001 0.000 0.295 160 T C -0.777 173.830 174.700 -0.156 0.000 1.061 160 T CA -1.081 60.934 62.100 -0.143 0.000 1.000 160 T CB 2.017 70.830 68.868 -0.092 0.000 1.103 160 T HN -0.153 nan 8.240 nan 0.000 0.486 161 V N 1.445 121.204 119.914 -0.258 0.000 2.531 161 V HA 0.790 4.911 4.120 0.001 0.000 0.301 161 V C 0.170 176.174 176.094 -0.150 0.000 1.034 161 V CA -0.834 61.353 62.300 -0.187 0.000 0.865 161 V CB 1.358 32.966 31.823 -0.358 0.000 0.995 161 V HN 1.354 nan 8.190 nan 0.000 0.424 162 A N 3.068 125.923 122.820 0.059 0.000 2.325 162 A HA 0.767 5.088 4.320 0.001 0.000 0.333 162 A C 0.371 178.088 177.584 0.222 0.000 1.155 162 A CA -0.408 51.711 52.037 0.137 0.000 0.814 162 A CB 0.371 19.481 19.000 0.184 0.000 1.206 162 A HN 1.018 nan 8.150 nan 0.000 0.482 163 E N -0.603 119.724 120.200 0.210 0.000 2.297 163 E HA -0.221 4.130 4.350 0.001 0.000 0.228 163 E C -0.852 175.894 176.600 0.244 0.000 1.213 163 E CA 0.417 56.928 56.400 0.185 0.000 0.712 163 E CB -1.304 28.477 29.700 0.134 0.000 1.202 163 E HN 0.537 nan 8.360 nan 0.000 0.376 164 F N 1.065 121.060 119.950 0.075 0.000 2.467 164 F HA 0.239 4.767 4.527 0.001 0.000 0.362 164 F C 0.314 176.122 175.800 0.013 0.000 1.090 164 F CA 0.296 58.327 58.000 0.052 0.000 1.202 164 F CB 0.987 39.956 39.000 -0.051 0.000 1.113 164 F HN -0.179 nan 8.300 nan 0.000 0.541 165 T N 7.509 121.770 114.554 -0.488 0.000 2.921 165 T HA 0.526 4.876 4.350 0.001 0.000 0.297 165 T C -0.771 173.591 174.700 -0.563 0.000 1.013 165 T CA -0.636 61.202 62.100 -0.437 0.000 0.990 165 T CB 1.336 70.109 68.868 -0.158 0.000 1.023 165 T HN 0.433 nan 8.240 nan 0.000 0.447 166 L N 3.205 124.140 121.223 -0.479 0.000 2.329 166 L HA 0.760 5.100 4.340 0.001 0.000 0.279 166 L C 0.304 177.174 176.870 0.001 0.000 1.014 166 L CA -0.911 53.725 54.840 -0.340 0.000 0.814 166 L CB 2.011 43.733 42.059 -0.562 0.000 1.257 166 L HN 0.774 nan 8.230 nan 0.000 0.424 167 T N -1.820 112.859 114.554 0.209 0.000 2.848 167 T HA 0.636 4.987 4.350 0.001 0.000 0.285 167 T C 0.508 175.399 174.700 0.318 0.000 0.995 167 T CA 0.055 62.283 62.100 0.213 0.000 0.970 167 T CB 1.802 70.735 68.868 0.108 0.000 0.976 167 T HN 0.960 nan 8.240 nan 0.000 0.441 168 G N 1.579 110.493 108.800 0.191 0.000 2.144 168 G HA2 -0.138 3.823 3.960 0.001 0.000 0.218 168 G HA3 -0.138 3.823 3.960 0.001 0.000 0.218 168 G C -0.347 174.463 174.900 -0.150 0.000 0.988 168 G CA -0.434 44.668 45.100 0.004 0.000 0.659 168 G HN 0.706 nan 8.290 nan 0.000 0.522 169 F N -0.136 119.832 119.950 0.029 0.000 2.523 169 F HA 0.621 5.148 4.527 0.001 0.000 0.329 169 F C 1.445 177.218 175.800 -0.044 0.000 1.061 169 F CA -0.516 57.497 58.000 0.022 0.000 0.967 169 F CB 1.548 40.590 39.000 0.069 0.000 1.218 169 F HN -0.064 nan 8.300 nan 0.000 0.480 170 K N 0.737 121.157 120.400 0.033 0.000 2.097 170 K HA -0.098 4.223 4.320 0.001 0.000 0.205 170 K C -0.637 175.776 176.600 -0.312 0.000 1.050 170 K CA 1.495 57.631 56.287 -0.251 0.000 0.938 170 K CB -0.027 32.166 32.500 -0.512 0.000 0.718 170 K HN 0.538 nan 8.250 nan 0.000 0.442 171 Y N 1.573 121.984 120.300 0.184 0.000 2.464 171 Y HA 0.376 4.927 4.550 0.001 0.000 0.326 171 Y C -2.421 173.544 175.900 0.109 0.000 0.969 171 Y CA -3.652 54.524 58.100 0.126 0.000 1.270 171 Y CB 0.966 39.493 38.460 0.112 0.000 1.103 171 Y HN 0.066 nan 8.280 nan 0.000 0.491 172 P HA 0.383 nan 4.420 nan 0.000 0.277 172 P C -0.735 176.598 177.300 0.056 0.000 1.240 172 P CA -0.303 62.864 63.100 0.112 0.000 0.798 172 P CB 1.392 33.147 31.700 0.090 0.000 0.979 173 L N 1.410 122.610 121.223 -0.039 0.000 2.422 173 L HA 0.563 4.903 4.340 0.001 0.000 0.264 173 L C -0.504 176.303 176.870 -0.105 0.000 0.984 173 L CA -0.365 54.435 54.840 -0.068 0.000 0.819 173 L CB 2.590 44.575 42.059 -0.123 0.000 1.330 173 L HN 0.271 nan 8.230 nan 0.000 0.410 174 T N 1.484 116.011 114.554 -0.045 0.000 2.949 174 T HA 0.360 4.711 4.350 0.001 0.000 0.300 174 T C -0.329 174.371 174.700 -0.001 0.000 0.988 174 T CA -0.537 61.541 62.100 -0.038 0.000 0.993 174 T CB 1.311 70.171 68.868 -0.013 0.000 0.984 174 T HN 0.698 nan 8.240 nan 0.000 0.442 178 I N 3.500 123.840 120.570 -0.383 0.000 2.406 178 I HA 0.262 4.432 4.170 0.001 0.000 0.290 178 I C 0.102 176.037 176.117 -0.304 0.000 0.999 178 I CA -0.414 60.731 61.300 -0.259 0.000 1.124 178 I CB 1.528 39.356 38.000 -0.286 0.000 1.289 178 I HN 0.389 nan 8.210 nan 0.000 0.441 179 S N 5.993 121.609 115.700 -0.140 0.000 2.519 179 S HA 0.468 4.939 4.470 0.001 0.000 0.309 179 S C 0.041 174.597 174.600 -0.074 0.000 1.100 179 S CA -0.726 57.424 58.200 -0.084 0.000 1.059 179 S CB 1.947 65.155 63.200 0.012 0.000 1.008 179 S HN 0.513 nan 8.310 nan 0.000 0.478 180 R N 1.312 121.765 120.500 -0.078 0.000 2.570 180 R HA 0.372 4.713 4.340 0.001 0.000 0.277 180 R C 1.374 177.648 176.300 -0.043 0.000 1.039 180 R CA 1.571 57.631 56.100 -0.068 0.000 1.065 180 R CB -0.098 30.163 30.300 -0.065 0.000 0.964 180 R HN 1.014 nan 8.270 nan 0.000 0.428 181 G N 1.359 110.134 108.800 -0.041 0.000 2.320 181 G HA2 -0.372 3.589 3.960 0.001 0.000 0.242 181 G HA3 -0.372 3.589 3.960 0.001 0.000 0.242 181 G C 0.767 175.652 174.900 -0.026 0.000 1.033 181 G CA 0.662 45.744 45.100 -0.031 0.000 0.620 181 G HN 0.627 nan 8.290 nan 0.000 0.517 182 S N -0.580 115.105 115.700 -0.025 0.000 2.460 182 S HA 0.288 4.759 4.470 0.001 0.000 0.226 182 S C 1.020 175.607 174.600 -0.022 0.000 1.057 182 S CA 1.767 59.957 58.200 -0.016 0.000 0.948 182 S CB 0.270 63.469 63.200 -0.001 0.000 0.822 182 S HN 0.556 nan 8.310 nan 0.000 0.512 183 T N 3.592 118.124 114.554 -0.036 0.000 2.781 183 T HA 0.527 4.877 4.350 0.001 0.000 0.305 183 T C -0.255 174.410 174.700 -0.058 0.000 1.001 183 T CA -0.349 61.724 62.100 -0.046 0.000 0.950 183 T CB 0.733 69.565 68.868 -0.060 0.000 0.955 183 T HN 0.237 nan 8.240 nan 0.000 0.471 187 S N 4.326 120.073 115.700 0.077 0.000 2.580 187 S HA 0.543 5.014 4.470 0.001 0.000 0.274 187 S C -0.173 174.598 174.600 0.286 0.000 1.329 187 S CA -0.116 58.158 58.200 0.122 0.000 1.036 187 S CB 0.862 64.110 63.200 0.081 0.000 0.919 187 S HN 0.620 nan 8.310 nan 0.000 0.515 188 N N 0.862 119.755 118.700 0.321 0.000 3.179 188 N HA 0.310 5.051 4.740 0.001 0.000 0.250 188 N C -1.950 173.768 175.510 0.345 0.000 1.507 188 N CA -0.495 52.810 53.050 0.425 0.000 0.883 188 N CB 1.867 40.622 38.487 0.446 0.000 1.435 188 N HN 0.698 nan 8.380 nan 0.000 0.532 189 E N 1.138 121.519 120.200 0.302 0.000 2.321 189 E HA 0.265 4.616 4.350 0.001 0.000 0.281 189 E C -1.518 175.116 176.600 0.057 0.000 0.910 189 E CA -0.580 55.912 56.400 0.153 0.000 0.770 189 E CB 1.717 31.442 29.700 0.042 0.000 1.225 189 E HN 0.417 nan 8.360 nan 0.000 0.417 190 L N 6.683 127.840 121.223 -0.110 0.000 2.369 190 L HA 0.289 4.629 4.340 0.001 0.000 0.279 190 L C 0.328 177.101 176.870 -0.163 0.000 1.108 190 L CA 0.419 55.005 54.840 -0.423 0.000 0.852 190 L CB 0.531 42.367 42.059 -0.371 0.000 1.169 190 L HN 0.679 nan 8.230 nan 0.000 0.452 191 I N 1.415 121.872 120.570 -0.189 0.000 3.927 191 I HA 0.345 4.515 4.170 0.001 0.000 0.332 191 I C -0.155 175.902 176.117 -0.099 0.000 1.485 191 I CA -0.286 60.956 61.300 -0.096 0.000 1.131 191 I CB -0.110 37.839 38.000 -0.085 0.000 1.092 191 I HN 0.530 nan 8.210 nan 0.000 0.410 192 Q N 0.788 120.522 119.800 -0.110 0.000 2.587 192 Q HA 0.336 4.677 4.340 0.001 0.000 0.293 192 Q C 0.844 176.801 176.000 -0.070 0.000 1.083 192 Q CA 0.146 55.892 55.803 -0.095 0.000 0.792 192 Q CB 1.987 30.678 28.738 -0.078 0.000 1.484 192 Q HN 0.269 nan 8.270 nan 0.000 0.446 193 S N -0.459 115.197 115.700 -0.073 0.000 2.402 193 S HA -0.052 4.419 4.470 0.001 0.000 0.229 193 S C 0.908 175.534 174.600 0.044 0.000 1.021 193 S CA 0.949 59.129 58.200 -0.034 0.000 0.974 193 S CB -0.073 63.096 63.200 -0.052 0.000 0.800 193 S HN 0.594 nan 8.310 nan 0.000 0.484 194 S N -0.807 114.903 115.700 0.017 0.000 2.546 194 S HA 0.823 5.294 4.470 0.001 0.000 0.274 194 S C -0.383 174.224 174.600 0.012 0.000 1.121 194 S CA -0.366 57.857 58.200 0.038 0.000 0.887 194 S CB 1.639 64.868 63.200 0.049 0.000 1.094 194 S HN 0.718 nan 8.310 nan 0.000 0.474 195 G N 0.352 109.176 108.800 0.040 0.000 2.798 195 G HA2 0.808 4.769 3.960 0.001 0.000 0.286 195 G HA3 0.808 4.769 3.960 0.001 0.000 0.286 195 G C -0.808 174.242 174.900 0.251 0.000 1.389 195 G CA -0.361 44.787 45.100 0.081 0.000 0.894 195 G HN 1.359 nan 8.290 nan 0.000 0.488 196 T N -2.090 112.676 114.554 0.353 0.000 2.906 196 T HA 0.762 5.112 4.350 0.001 0.000 0.295 196 T C -0.977 173.966 174.700 0.404 0.000 1.061 196 T CA -0.756 61.531 62.100 0.311 0.000 1.000 196 T CB 1.749 70.681 68.868 0.108 0.000 1.103 196 T HN 1.306 nan 8.240 nan 0.000 0.486 197 F N 0.092 120.131 119.950 0.149 0.000 2.551 197 F HA 0.888 5.415 4.527 0.001 0.000 0.316 197 F C -0.475 175.399 175.800 0.123 0.000 1.089 197 F CA -0.985 57.001 58.000 -0.023 0.000 0.915 197 F CB 1.895 40.809 39.000 -0.144 0.000 1.186 197 F HN 0.939 nan 8.300 nan 0.000 0.456 198 S N 2.651 118.426 115.700 0.125 0.000 2.556 198 S HA 0.916 5.387 4.470 0.001 0.000 0.271 198 S C -1.428 173.409 174.600 0.396 0.000 1.135 198 S CA -0.702 57.552 58.200 0.090 0.000 0.858 198 S CB 2.066 65.212 63.200 -0.090 0.000 1.114 198 S HN 1.383 nan 8.310 nan 0.000 0.468 199 F N -0.930 119.108 119.950 0.148 0.000 2.693 199 F HA 0.784 5.311 4.527 0.001 0.000 0.309 199 F C 0.498 176.358 175.800 0.099 0.000 1.129 199 F CA -0.433 57.672 58.000 0.175 0.000 0.948 199 F CB 1.058 40.212 39.000 0.258 0.000 1.315 199 F HN 0.643 nan 8.300 nan 0.000 0.447 200 S N -1.555 114.246 115.700 0.168 0.000 2.506 200 S HA 0.426 4.897 4.470 0.001 0.000 0.219 200 S C -0.256 174.398 174.600 0.090 0.000 1.031 200 S CA 0.060 58.284 58.200 0.040 0.000 0.911 200 S CB -0.144 63.088 63.200 0.052 0.000 0.812 200 S HN 0.713 nan 8.310 nan 0.000 0.497 201 E N 0.044 120.376 120.200 0.221 0.000 2.356 201 E HA 0.600 4.951 4.350 0.001 0.000 0.275 201 E C -0.160 176.617 176.600 0.295 0.000 0.904 201 E CA -0.696 55.825 56.400 0.201 0.000 0.757 201 E CB 1.978 31.759 29.700 0.135 0.000 1.232 201 E HN 0.402 nan 8.360 nan 0.000 0.442 202 G N 1.096 110.034 108.800 0.231 0.000 2.500 202 G HA2 -0.093 3.867 3.960 0.001 0.000 0.209 202 G HA3 -0.093 3.867 3.960 0.001 0.000 0.209 202 G C -1.146 173.901 174.900 0.245 0.000 1.283 202 G CA -0.769 44.429 45.100 0.164 0.000 0.960 202 G HN 0.442 nan 8.290 nan 0.000 0.528 203 I N 0.004 120.622 120.570 0.080 0.000 2.569 203 I HA 0.654 4.825 4.170 0.001 0.000 0.290 203 I C -0.202 175.837 176.117 -0.130 0.000 1.088 203 I CA -0.737 60.611 61.300 0.080 0.000 1.047 203 I CB 1.799 39.837 38.000 0.064 0.000 1.237 203 I HN 0.728 nan 8.210 nan 0.000 0.421 208 R N 3.739 124.075 120.500 -0.274 0.000 2.346 208 R HA 0.800 5.141 4.340 0.001 0.000 0.311 208 R C -0.343 175.796 176.300 -0.268 0.000 0.983 208 R CA -0.557 55.389 56.100 -0.256 0.000 0.880 208 R CB 2.206 32.297 30.300 -0.348 0.000 1.100 208 R HN 0.749 nan 8.270 nan 0.000 0.453 209 S N 0.375 116.085 115.700 0.017 0.000 2.671 209 S HA 0.703 5.174 4.470 0.001 0.000 0.277 209 S C -0.812 174.041 174.600 0.421 0.000 1.165 209 S CA -0.858 57.454 58.200 0.187 0.000 0.822 209 S CB 1.971 65.239 63.200 0.113 0.000 1.150 209 S HN 0.607 nan 8.310 nan 0.000 0.479 210 S N -0.353 115.581 115.700 0.391 0.000 2.607 210 S HA 0.891 5.362 4.470 0.001 0.000 0.273 210 S C -1.832 172.947 174.600 0.298 0.000 1.148 210 S CA -0.551 57.838 58.200 0.315 0.000 0.833 210 S CB 1.662 64.937 63.200 0.126 0.000 1.130 210 S HN 1.143 nan 8.310 nan 0.000 0.470 211 D N -0.824 119.761 120.400 0.308 0.000 2.825 211 D HA 0.383 5.024 4.640 0.001 0.000 0.327 211 D C 0.759 177.139 176.300 0.134 0.000 1.277 211 D CA -0.042 54.072 54.000 0.190 0.000 0.950 211 D CB 0.144 41.045 40.800 0.168 0.000 1.438 211 D HN 0.552 nan 8.370 nan 0.000 0.526 212 S N -1.192 114.563 115.700 0.092 0.000 2.547 212 S HA -0.040 4.431 4.470 0.001 0.000 0.235 212 S C 1.063 175.703 174.600 0.068 0.000 0.980 212 S CA 0.680 58.916 58.200 0.061 0.000 0.941 212 S CB -0.577 62.648 63.200 0.042 0.000 0.763 212 S HN 0.355 nan 8.310 nan 0.000 0.532 213 S N 0.434 116.204 115.700 0.116 0.000 2.577 213 S HA 0.257 4.728 4.470 0.001 0.000 0.219 213 S C 0.363 175.008 174.600 0.075 0.000 0.962 213 S CA -0.455 57.814 58.200 0.114 0.000 0.921 213 S CB -0.402 62.896 63.200 0.162 0.000 0.789 213 S HN 0.574 nan 8.310 nan 0.000 0.497 214 c N 2.616 121.230 118.600 0.023 0.000 2.499 214 c HA 0.477 5.047 4.570 0.001 0.000 0.386 214 c C 0.639 174.702 174.090 -0.045 0.000 1.293 214 c CA -0.883 55.395 56.329 -0.083 0.000 1.884 214 c CB -1.026 41.398 42.510 -0.143 0.000 2.509 214 c HN 0.438 nan 8.230 nan 0.000 0.566 215 L N 0.000 121.199 121.223 -0.040 0.000 2.949 215 L HA 0.000 4.341 4.340 0.001 0.000 0.249 215 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 215 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502