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 2ny7_1_G DATA FIRST_RESID 83 DATA SEQUENCE EVVLVNVTEN FNWcKNDMVE QMHEDIcSLW DQSLKPcVXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAcPKVSFEP IPIHYcAPAG FAILKcNNKT DATA SEQUENCE FNGTGPcTNV STVQcTHGIR PVVSSQLLLN GSLAEEEVVI RScNFTDNAK DATA SEQUENCE TIIVQLNTSV EINcTGAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGHcN DATA SEQUENCE IARAKWNNTL KQIASKLREQ FGNNKTIIFK QSSGGDPEIV THWFNcGGEF DATA SEQUENCE FYcNSTQLFN STWFNSTWSX XXXXXXXGSD TITLPcRIKQ IINMWcKVGK DATA SEQUENCE MMYAPPISGQ IRcSSNITGL LLTRDGGNSN NESEIFRPGG GDMRDNWRSE DATA SEQUENCE LYKYKVVKIE 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 83 E HA 0.000 nan 4.350 nan 0.000 0.291 83 E C 0.000 176.611 176.600 0.018 0.000 1.382 83 E CA 0.000 56.412 56.400 0.021 0.000 0.976 83 E CB 0.000 29.706 29.700 0.011 0.000 0.812 84 V N 1.349 121.271 119.914 0.014 0.000 3.264 84 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 84 V C -0.367 175.734 176.094 0.012 0.000 1.086 84 V CA -0.073 62.232 62.300 0.009 0.000 1.090 84 V CB 1.770 33.596 31.823 0.005 0.000 1.112 84 V HN -0.016 nan 8.190 nan 0.000 0.472 85 V N 5.874 125.791 119.914 0.005 0.000 2.577 85 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 85 V C -1.181 174.912 176.094 -0.002 0.000 1.042 85 V CA -0.390 61.911 62.300 0.002 0.000 0.872 85 V CB 1.575 33.394 31.823 -0.006 0.000 0.998 85 V HN 0.965 nan 8.190 nan 0.000 0.423 86 L N 6.276 127.499 121.223 0.001 0.000 2.469 86 L HA 1.007 5.347 4.340 -0.000 0.000 0.256 86 L C -0.146 176.723 176.870 -0.002 0.000 1.006 86 L CA -0.499 54.340 54.840 -0.002 0.000 0.832 86 L CB 1.263 43.323 42.059 0.001 0.000 1.421 86 L HN 0.596 nan 8.230 nan 0.000 0.410 87 V N -2.099 117.812 119.914 -0.005 0.000 4.263 87 V HA 0.678 4.798 4.120 -0.000 0.000 0.280 87 V C 0.756 176.850 176.094 -0.000 0.000 1.327 87 V CA 0.070 62.366 62.300 -0.006 0.000 0.863 87 V CB 0.614 32.429 31.823 -0.015 0.000 1.289 87 V HN 1.133 nan 8.190 nan 0.000 0.450 88 N N -1.432 117.267 118.700 -0.001 0.000 2.829 88 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 88 N C -0.711 174.804 175.510 0.008 0.000 1.090 88 N CA 1.117 54.169 53.050 0.002 0.000 0.781 88 N CB -0.976 37.512 38.487 0.002 0.000 1.124 88 N HN 1.376 nan 8.380 nan 0.000 0.559 89 V N 0.409 120.330 119.914 0.012 0.000 2.624 89 V HA 0.503 4.623 4.120 -0.000 0.000 0.294 89 V C -0.288 175.823 176.094 0.029 0.000 1.077 89 V CA -0.141 62.171 62.300 0.020 0.000 0.905 89 V CB 1.615 33.451 31.823 0.022 0.000 1.025 89 V HN 0.174 nan 8.190 nan 0.000 0.440 90 T N 5.528 120.102 114.554 0.032 0.000 2.882 90 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 90 T C -0.687 174.052 174.700 0.066 0.000 0.992 90 T CA -0.169 61.959 62.100 0.047 0.000 1.076 90 T CB 1.509 70.401 68.868 0.040 0.000 0.961 90 T HN 0.840 nan 8.240 nan 0.000 0.490 91 E N 2.213 122.480 120.200 0.113 0.000 2.308 91 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 91 E C -1.161 175.542 176.600 0.170 0.000 0.890 91 E CA -0.899 55.560 56.400 0.097 0.000 0.754 91 E CB 0.905 30.644 29.700 0.066 0.000 1.207 91 E HN 0.614 nan 8.360 nan 0.000 0.426 92 N N 2.668 121.410 118.700 0.071 0.000 2.514 92 N HA 0.369 5.109 4.740 -0.000 0.000 0.277 92 N C -1.116 174.432 175.510 0.063 0.000 1.126 92 N CA -0.088 53.048 53.050 0.143 0.000 0.978 92 N CB 0.356 38.900 38.487 0.095 0.000 1.106 92 N HN 0.177 nan 8.380 nan 0.000 0.461 93 F N 0.240 120.303 119.950 0.189 0.000 2.561 93 F HA 0.511 5.038 4.527 -0.000 0.000 0.321 93 F C 0.147 176.109 175.800 0.270 0.000 1.065 93 F CA -0.912 57.242 58.000 0.256 0.000 0.934 93 F CB 1.980 41.214 39.000 0.389 0.000 1.215 93 F HN 0.480 nan 8.300 nan 0.000 0.471 94 N N 1.982 120.933 118.700 0.418 0.000 2.827 94 N HA 0.035 4.775 4.740 -0.000 0.000 0.240 94 N C 0.067 175.793 175.510 0.359 0.000 1.352 94 N CA -0.603 52.656 53.050 0.348 0.000 0.760 94 N CB 0.394 38.997 38.487 0.193 0.000 1.426 94 N HN 0.702 nan 8.380 nan 0.000 0.561 95 W N 2.093 123.494 121.300 0.168 0.000 2.632 95 W HA 0.012 4.672 4.660 -0.000 0.000 0.248 95 W C 0.090 176.660 176.519 0.085 0.000 1.259 95 W CA -0.011 57.425 57.345 0.153 0.000 1.288 95 W CB -1.660 27.903 29.460 0.172 0.000 1.136 95 W HN 0.333 nan 8.180 nan 0.000 0.640 96 c N 0.698 119.147 118.600 -0.252 0.000 2.611 96 c HA 0.067 4.637 4.570 -0.000 0.000 0.283 96 c C 2.691 176.682 174.090 -0.165 0.000 1.340 96 c CA 1.078 57.173 56.329 -0.390 0.000 1.716 96 c CB -1.029 41.263 42.510 -0.362 0.000 2.134 96 c HN 0.145 nan 8.230 nan 0.000 0.526 97 K N 1.677 122.037 120.400 -0.067 0.000 2.147 97 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 97 K C 0.404 176.993 176.600 -0.019 0.000 1.049 97 K CA 1.131 57.398 56.287 -0.034 0.000 0.936 97 K CB -0.175 32.325 32.500 -0.000 0.000 0.722 97 K HN 0.419 nan 8.250 nan 0.000 0.446 98 N N 1.687 120.397 118.700 0.016 0.000 2.839 98 N HA -0.006 4.734 4.740 -0.000 0.000 0.314 98 N C -1.203 174.331 175.510 0.040 0.000 1.449 98 N CA -0.166 52.903 53.050 0.032 0.000 1.050 98 N CB 0.423 38.952 38.487 0.071 0.000 1.364 98 N HN 0.124 nan 8.380 nan 0.000 0.512 99 D N 1.471 121.864 120.400 -0.012 0.000 2.363 99 D HA -0.048 4.592 4.640 -0.000 0.000 0.263 99 D C 1.374 177.667 176.300 -0.012 0.000 1.258 99 D CA 0.024 54.018 54.000 -0.010 0.000 0.907 99 D CB 0.609 41.370 40.800 -0.064 0.000 1.107 99 D HN 0.345 nan 8.370 nan 0.000 0.495 100 M N 2.679 122.284 119.600 0.007 0.000 2.428 100 M HA 0.070 4.550 4.480 -0.000 0.000 0.239 100 M C 0.940 177.171 176.300 -0.115 0.000 1.121 100 M CA -0.078 55.152 55.300 -0.116 0.000 1.019 100 M CB 0.395 32.893 32.600 -0.171 0.000 1.485 100 M HN 0.177 nan 8.290 nan 0.000 0.484 101 V N -1.851 118.085 119.914 0.036 0.000 3.406 101 V HA 0.062 4.182 4.120 -0.000 0.000 0.263 101 V C 1.679 177.836 176.094 0.106 0.000 1.172 101 V CA 1.414 63.801 62.300 0.144 0.000 1.140 101 V CB -0.548 31.439 31.823 0.274 0.000 0.784 101 V HN 0.473 nan 8.190 nan 0.000 0.467 102 E N 1.835 122.054 120.200 0.032 0.000 2.478 102 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 102 E C 1.651 178.297 176.600 0.077 0.000 1.046 102 E CA 1.055 57.465 56.400 0.016 0.000 0.870 102 E CB -0.114 29.566 29.700 -0.034 0.000 0.818 102 E HN 0.975 nan 8.360 nan 0.000 0.527 103 Q N -0.759 119.077 119.800 0.060 0.000 2.182 103 Q HA 0.281 4.621 4.340 -0.000 0.000 0.305 103 Q C -0.046 175.989 176.000 0.059 0.000 0.880 103 Q CA -0.119 55.750 55.803 0.111 0.000 1.131 103 Q CB 0.439 29.137 28.738 -0.067 0.000 1.237 103 Q HN 0.143 nan 8.270 nan 0.000 0.447 104 M N 1.920 121.617 119.600 0.161 0.000 3.114 104 M HA 0.182 4.662 4.480 -0.000 0.000 0.386 104 M C -0.415 175.995 176.300 0.184 0.000 1.417 104 M CA -0.380 54.999 55.300 0.131 0.000 0.785 104 M CB 0.579 33.284 32.600 0.175 0.000 1.413 104 M HN 0.319 nan 8.290 nan 0.000 0.498 105 H N -0.880 118.250 119.070 0.100 0.000 2.595 105 H HA 0.454 5.010 4.556 -0.000 0.000 0.264 105 H C -0.613 174.765 175.328 0.084 0.000 1.503 105 H CA -0.215 55.888 56.048 0.092 0.000 1.142 105 H CB -0.432 29.362 29.762 0.055 0.000 1.554 105 H HN 0.381 nan 8.280 nan 0.000 0.501 106 E N 1.821 122.033 120.200 0.020 0.000 2.283 106 E HA 0.031 4.381 4.350 -0.000 0.000 0.267 106 E C 0.087 176.740 176.600 0.087 0.000 1.045 106 E CA -0.836 55.573 56.400 0.015 0.000 0.884 106 E CB 1.215 30.905 29.700 -0.016 0.000 1.106 106 E HN 0.582 nan 8.360 nan 0.000 0.408 107 D N 1.528 121.976 120.400 0.079 0.000 2.400 107 D HA -0.108 4.532 4.640 -0.000 0.000 0.238 107 D C 0.900 177.277 176.300 0.128 0.000 1.157 107 D CA -0.012 54.048 54.000 0.100 0.000 0.889 107 D CB 1.012 41.861 40.800 0.081 0.000 1.199 107 D HN 0.519 nan 8.370 nan 0.000 0.436 108 I N 0.992 121.653 120.570 0.151 0.000 2.335 108 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 108 I C 1.631 177.894 176.117 0.243 0.000 1.129 108 I CA 0.901 62.332 61.300 0.219 0.000 1.402 108 I CB 0.042 38.160 38.000 0.195 0.000 1.069 108 I HN 0.418 nan 8.210 nan 0.000 0.424 109 c N 0.916 119.598 118.600 0.136 0.000 2.466 109 c HA -0.014 4.556 4.570 -0.000 0.000 0.283 109 c C 2.632 176.802 174.090 0.133 0.000 1.472 109 c CA 1.035 57.425 56.329 0.101 0.000 1.765 109 c CB -1.780 40.752 42.510 0.036 0.000 1.724 109 c HN 0.732 nan 8.230 nan 0.000 0.560 110 S N -1.177 114.599 115.700 0.126 0.000 2.539 110 S HA 0.181 4.651 4.470 -0.000 0.000 0.221 110 S C 1.050 175.681 174.600 0.051 0.000 0.987 110 S CA 0.102 58.351 58.200 0.082 0.000 0.929 110 S CB -0.226 63.000 63.200 0.044 0.000 0.832 110 S HN 0.353 nan 8.310 nan 0.000 0.492 111 L N 0.183 121.450 121.223 0.074 0.000 2.509 111 L HA 0.453 4.793 4.340 -0.000 0.000 0.222 111 L C -0.445 176.208 176.870 -0.362 0.000 1.123 111 L CA 0.326 55.085 54.840 -0.134 0.000 0.856 111 L CB -0.465 41.524 42.059 -0.116 0.000 0.985 111 L HN 0.422 nan 8.230 nan 0.000 0.456 112 W N -1.239 120.088 121.300 0.045 0.000 2.785 112 W HA 0.495 5.155 4.660 -0.000 0.000 0.333 112 W C -0.488 176.096 176.519 0.108 0.000 1.062 112 W CA -0.839 56.550 57.345 0.074 0.000 1.233 112 W CB 1.164 30.626 29.460 0.003 0.000 1.413 112 W HN -0.278 nan 8.180 nan 0.000 0.489 113 D N 0.972 121.587 120.400 0.359 0.000 2.340 113 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 113 D C -0.832 175.688 176.300 0.367 0.000 1.001 113 D CA -0.909 53.265 54.000 0.290 0.000 0.888 113 D CB 1.703 42.599 40.800 0.160 0.000 1.310 113 D HN 0.341 nan 8.370 nan 0.000 0.474 114 Q N 0.811 120.781 119.800 0.282 0.000 2.286 114 Q HA 0.232 4.572 4.340 -0.000 0.000 0.267 114 Q C -0.404 175.617 176.000 0.036 0.000 1.028 114 Q CA -0.304 55.567 55.803 0.113 0.000 0.901 114 Q CB 0.425 29.189 28.738 0.044 0.000 1.183 114 Q HN 0.472 nan 8.270 nan 0.000 0.392 115 S N 4.216 119.903 115.700 -0.023 0.000 2.545 115 S HA 0.201 4.671 4.470 -0.000 0.000 0.275 115 S C 0.501 175.081 174.600 -0.034 0.000 1.299 115 S CA -0.827 57.372 58.200 -0.001 0.000 1.048 115 S CB 0.892 64.100 63.200 0.015 0.000 0.938 115 S HN 0.702 nan 8.310 nan 0.000 0.496 116 L N 1.339 122.556 121.223 -0.011 0.000 2.667 116 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 116 L C 0.885 177.748 176.870 -0.013 0.000 1.138 116 L CA 0.361 55.191 54.840 -0.016 0.000 0.921 116 L CB -1.304 40.752 42.059 -0.006 0.000 1.180 116 L HN 0.768 nan 8.230 nan 0.000 0.487 117 K N 2.126 122.521 120.400 -0.007 0.000 2.405 117 K HA -0.027 4.293 4.320 -0.000 0.000 0.273 117 K C -1.869 174.725 176.600 -0.009 0.000 1.116 117 K CA -1.031 55.255 56.287 -0.003 0.000 1.155 117 K CB 0.039 32.542 32.500 0.005 0.000 0.858 117 K HN -0.014 nan 8.250 nan 0.000 0.477 118 P HA -0.088 nan 4.420 nan 0.000 0.256 118 P C 0.462 177.757 177.300 -0.007 0.000 1.189 118 P CA -0.033 63.063 63.100 -0.008 0.000 0.808 118 P CB 0.225 31.923 31.700 -0.004 0.000 0.793 119 c N 3.861 122.453 118.600 -0.012 0.000 2.466 119 c HA -0.016 4.554 4.570 -0.000 0.000 0.283 119 c C 1.531 175.618 174.090 -0.006 0.000 1.472 119 c CA 0.108 56.431 56.329 -0.010 0.000 1.765 119 c CB -1.027 41.472 42.510 -0.017 0.000 1.724 119 c HN 0.419 nan 8.230 nan 0.000 0.560 205 c N 2.795 121.392 118.600 -0.006 0.000 2.366 205 c HA 0.755 5.325 4.570 -0.000 0.000 0.345 205 c C -2.107 171.973 174.090 -0.017 0.000 1.209 205 c CA -0.883 55.439 56.329 -0.011 0.000 2.050 205 c CB 0.590 43.091 42.510 -0.015 0.000 2.359 205 c HN 0.580 nan 8.230 nan 0.000 0.527 206 P HA 0.292 nan 4.420 nan 0.000 0.286 206 P C 0.635 177.902 177.300 -0.055 0.000 1.261 206 P CA -0.506 62.573 63.100 -0.035 0.000 0.821 206 P CB 0.672 32.350 31.700 -0.036 0.000 1.013 207 K N 1.112 121.478 120.400 -0.056 0.000 2.009 207 K HA -0.044 4.276 4.320 -0.000 0.000 0.210 207 K C 0.549 177.086 176.600 -0.105 0.000 1.049 207 K CA 1.570 57.818 56.287 -0.065 0.000 0.929 207 K CB -0.303 32.166 32.500 -0.053 0.000 0.714 207 K HN 0.520 nan 8.250 nan 0.000 0.440 208 V N -1.796 118.025 119.914 -0.155 0.000 2.680 208 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 208 V C -0.457 175.386 176.094 -0.418 0.000 1.052 208 V CA -0.800 61.327 62.300 -0.289 0.000 0.908 208 V CB 2.030 33.651 31.823 -0.337 0.000 1.001 208 V HN 0.045 nan 8.190 nan 0.000 0.431 209 S N 2.762 118.159 115.700 -0.505 0.000 2.599 209 S HA 0.884 5.354 4.470 -0.000 0.000 0.294 209 S C -1.178 173.064 174.600 -0.597 0.000 1.094 209 S CA -0.349 57.589 58.200 -0.437 0.000 0.931 209 S CB 1.604 64.716 63.200 -0.148 0.000 1.093 209 S HN 0.667 nan 8.310 nan 0.000 0.488 210 F N 1.130 121.130 119.950 0.085 0.000 2.532 210 F HA 0.499 5.026 4.527 -0.000 0.000 0.321 210 F C 0.437 176.426 175.800 0.315 0.000 1.089 210 F CA -0.695 57.413 58.000 0.180 0.000 0.926 210 F CB 1.639 40.709 39.000 0.116 0.000 1.168 210 F HN 0.403 nan 8.300 nan 0.000 0.459 211 E N 3.561 124.081 120.200 0.533 0.000 2.199 211 E HA 0.351 4.700 4.350 -0.000 0.000 0.269 211 E C -2.619 174.173 176.600 0.320 0.000 0.899 211 E CA -2.284 54.353 56.400 0.396 0.000 0.772 211 E CB 2.244 32.060 29.700 0.193 0.000 1.155 211 E HN 0.174 nan 8.360 nan 0.000 0.408 212 P HA 0.144 nan 4.420 nan 0.000 0.280 212 P C -0.691 176.431 177.300 -0.296 0.000 1.244 212 P CA -0.425 62.309 63.100 -0.611 0.000 0.784 212 P CB 0.646 31.908 31.700 -0.730 0.000 0.913 213 I N 3.750 124.130 120.570 -0.317 0.000 2.331 213 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 213 I C -2.599 173.418 176.117 -0.166 0.000 0.998 213 I CA -3.201 58.004 61.300 -0.159 0.000 1.267 213 I CB 0.654 38.603 38.000 -0.083 0.000 1.386 213 I HN 0.119 nan 8.210 nan 0.000 0.476 214 P HA 0.046 nan 4.420 nan 0.000 0.261 214 P C -0.647 176.621 177.300 -0.054 0.000 1.173 214 P CA 0.182 63.232 63.100 -0.083 0.000 0.760 214 P CB 0.179 31.847 31.700 -0.052 0.000 0.783 215 I N 5.538 125.966 120.570 -0.237 0.000 2.533 215 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 215 I C 1.000 176.935 176.117 -0.303 0.000 1.109 215 I CA 0.656 61.678 61.300 -0.464 0.000 1.412 215 I CB -0.326 37.065 38.000 -1.015 0.000 1.396 215 I HN 0.489 nan 8.210 nan 0.000 0.543 216 H N 5.017 123.872 119.070 -0.360 0.000 3.014 216 H HA 0.363 4.919 4.556 -0.000 0.000 0.337 216 H C -1.986 173.245 175.328 -0.162 0.000 1.320 216 H CA -0.942 54.943 56.048 -0.271 0.000 1.128 216 H CB 1.024 30.657 29.762 -0.215 0.000 1.862 216 H HN 0.479 nan 8.280 nan 0.000 0.536 217 Y N 0.762 120.930 120.300 -0.219 0.000 2.391 217 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 217 Y C -1.229 174.606 175.900 -0.108 0.000 0.965 217 Y CA -0.568 57.406 58.100 -0.209 0.000 1.067 217 Y CB 1.453 39.796 38.460 -0.195 0.000 1.199 217 Y HN 0.840 nan 8.280 nan 0.000 0.450 218 c N 5.009 123.180 118.600 -0.715 0.000 2.382 218 c HA 0.807 5.377 4.570 -0.000 0.000 0.327 218 c C 0.219 173.823 174.090 -0.810 0.000 1.250 218 c CA -0.859 55.147 56.329 -0.538 0.000 1.707 218 c CB 0.452 42.817 42.510 -0.241 0.000 2.272 218 c HN 0.967 nan 8.230 nan 0.000 0.506 219 A N 4.985 127.553 122.820 -0.420 0.000 2.454 219 A HA 0.542 4.862 4.320 -0.000 0.000 0.260 219 A C -2.215 175.316 177.584 -0.088 0.000 1.106 219 A CA -0.554 51.360 52.037 -0.205 0.000 0.780 219 A CB -0.378 18.637 19.000 0.024 0.000 1.044 219 A HN 0.720 nan 8.150 nan 0.000 0.498 220 P HA 0.297 nan 4.420 nan 0.000 0.272 220 P C 0.086 177.489 177.300 0.171 0.000 1.240 220 P CA -0.072 63.081 63.100 0.087 0.000 0.791 220 P CB 0.480 32.272 31.700 0.154 0.000 0.978 221 A N 1.102 123.984 122.820 0.102 0.000 2.540 221 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 221 A C 1.492 179.071 177.584 -0.009 0.000 1.061 221 A CA 0.829 52.892 52.037 0.043 0.000 0.758 221 A CB -1.523 17.485 19.000 0.013 0.000 0.991 221 A HN 0.890 nan 8.150 nan 0.000 0.502 222 G N 0.341 109.068 108.800 -0.122 0.000 2.199 222 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 222 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 222 G C -0.040 174.495 174.900 -0.608 0.000 0.982 222 G CA 0.533 45.410 45.100 -0.373 0.000 0.632 222 G HN 0.871 nan 8.290 nan 0.000 0.529 223 F N 0.551 120.511 119.950 0.016 0.000 2.577 223 F HA 0.809 5.336 4.527 -0.000 0.000 0.318 223 F C 0.346 176.162 175.800 0.028 0.000 1.065 223 F CA -0.400 57.618 58.000 0.030 0.000 0.929 223 F CB 2.342 41.372 39.000 0.051 0.000 1.237 223 F HN 0.383 nan 8.300 nan 0.000 0.468 224 A N 1.974 124.939 122.820 0.243 0.000 2.454 224 A HA 0.856 5.176 4.320 -0.000 0.000 0.302 224 A C -1.250 176.439 177.584 0.175 0.000 1.079 224 A CA -0.707 51.424 52.037 0.157 0.000 0.731 224 A CB 1.198 20.260 19.000 0.104 0.000 1.299 224 A HN 0.693 nan 8.150 nan 0.000 0.413 225 I N 1.897 122.564 120.570 0.162 0.000 2.315 225 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 225 I C -0.651 175.605 176.117 0.233 0.000 1.006 225 I CA -0.245 61.181 61.300 0.210 0.000 1.265 225 I CB 1.161 39.284 38.000 0.205 0.000 1.387 225 I HN 0.453 nan 8.210 nan 0.000 0.475 226 L N 7.057 128.434 121.223 0.257 0.000 2.290 226 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 226 L C 0.144 177.272 176.870 0.431 0.000 1.078 226 L CA -0.344 54.673 54.840 0.295 0.000 0.815 226 L CB 0.713 42.903 42.059 0.220 0.000 1.162 226 L HN 0.549 nan 8.230 nan 0.000 0.435 227 K N 3.504 124.074 120.400 0.284 0.000 2.394 227 K HA 0.276 4.596 4.320 -0.000 0.000 0.260 227 K C -1.000 175.523 176.600 -0.128 0.000 0.967 227 K CA -0.594 55.737 56.287 0.073 0.000 0.855 227 K CB 1.490 34.052 32.500 0.103 0.000 1.101 227 K HN 0.671 nan 8.250 nan 0.000 0.433 228 c N 5.090 123.425 118.600 -0.442 0.000 2.555 228 c HA 0.247 4.817 4.570 -0.000 0.000 0.385 228 c C 0.796 174.614 174.090 -0.453 0.000 1.296 228 c CA -0.424 55.509 56.329 -0.661 0.000 1.757 228 c CB -1.034 40.693 42.510 -1.304 0.000 2.445 228 c HN 0.842 nan 8.230 nan 0.000 0.571 229 N N 3.351 121.862 118.700 -0.316 0.000 2.270 229 N HA 0.030 4.770 4.740 -0.000 0.000 0.198 229 N C -0.031 175.363 175.510 -0.193 0.000 1.117 229 N CA 0.227 53.147 53.050 -0.216 0.000 0.845 229 N CB -0.233 38.171 38.487 -0.139 0.000 0.980 229 N HN 0.752 nan 8.380 nan 0.000 0.486 230 N N 1.758 120.301 118.700 -0.262 0.000 2.399 230 N HA 0.032 4.772 4.740 -0.000 0.000 0.259 230 N C 0.903 176.369 175.510 -0.073 0.000 1.160 230 N CA 0.203 53.143 53.050 -0.182 0.000 0.946 230 N CB 0.555 38.886 38.487 -0.260 0.000 1.156 230 N HN 0.006 nan 8.380 nan 0.000 0.489 231 K N 1.002 121.378 120.400 -0.039 0.000 2.000 231 K HA -0.140 4.180 4.320 -0.000 0.000 0.218 231 K C 0.455 177.095 176.600 0.067 0.000 1.053 231 K CA 1.773 58.063 56.287 0.005 0.000 0.946 231 K CB -0.576 31.916 32.500 -0.012 0.000 0.723 231 K HN 0.712 nan 8.250 nan 0.000 0.446 232 T N -0.087 114.497 114.554 0.049 0.000 2.855 232 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 232 T C -0.604 174.184 174.700 0.147 0.000 0.941 232 T CA -0.451 61.684 62.100 0.058 0.000 1.030 232 T CB -0.242 68.638 68.868 0.019 0.000 0.935 232 T HN 0.125 nan 8.240 nan 0.000 0.564 233 F N 4.555 124.469 119.950 -0.059 0.000 2.689 233 F HA 0.356 4.883 4.527 -0.000 0.000 0.332 233 F C 0.315 176.024 175.800 -0.152 0.000 1.209 233 F CA -1.758 56.202 58.000 -0.067 0.000 1.028 233 F CB 1.289 40.261 39.000 -0.046 0.000 1.291 233 F HN 0.471 nan 8.300 nan 0.000 0.500 234 N N 2.891 121.212 118.700 -0.631 0.000 2.573 234 N HA 0.197 4.937 4.740 -0.000 0.000 0.187 234 N C 1.404 176.279 175.510 -1.059 0.000 1.107 234 N CA 1.148 53.792 53.050 -0.676 0.000 0.918 234 N CB 0.073 38.361 38.487 -0.330 0.000 0.966 234 N HN 1.105 nan 8.380 nan 0.000 0.448 235 G N -2.307 105.472 108.800 -1.703 0.000 2.232 235 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 235 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 235 G C 0.152 174.715 174.900 -0.562 0.000 0.996 235 G CA 0.385 44.736 45.100 -1.248 0.000 0.626 235 G HN 0.739 nan 8.290 nan 0.000 0.509 236 T N -0.600 113.681 114.554 -0.454 0.000 2.907 236 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 236 T C 0.638 175.471 174.700 0.222 0.000 1.066 236 T CA 1.565 63.737 62.100 0.120 0.000 1.012 236 T CB 1.212 70.204 68.868 0.206 0.000 1.184 236 T HN 2.300 nan 8.240 nan 0.000 0.522 237 G N 2.483 111.468 108.800 0.308 0.000 2.587 237 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.212 237 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.212 237 G C -3.026 172.096 174.900 0.370 0.000 1.327 237 G CA -0.399 44.877 45.100 0.293 0.000 0.898 237 G HN 0.777 nan 8.290 nan 0.000 0.551 238 P HA 0.530 nan 4.420 nan 0.000 0.278 238 P C -0.528 176.839 177.300 0.111 0.000 1.258 238 P CA -0.205 63.017 63.100 0.203 0.000 0.811 238 P CB 1.762 33.536 31.700 0.124 0.000 1.063 239 c N 1.886 120.511 118.600 0.040 0.000 2.607 239 c HA 0.400 4.970 4.570 -0.000 0.000 0.350 239 c C 1.729 175.769 174.090 -0.084 0.000 1.101 239 c CA 0.352 56.558 56.329 -0.206 0.000 1.282 239 c CB 0.067 42.232 42.510 -0.575 0.000 1.825 239 c HN 0.818 nan 8.230 nan 0.000 0.460 240 T N 1.700 116.189 114.554 -0.107 0.000 2.814 240 T HA 0.029 4.379 4.350 -0.000 0.000 0.254 240 T C 0.706 175.367 174.700 -0.064 0.000 1.037 240 T CA 0.803 62.870 62.100 -0.054 0.000 1.143 240 T CB -0.446 68.395 68.868 -0.044 0.000 0.866 240 T HN 0.635 nan 8.240 nan 0.000 0.431 241 N N 1.932 120.565 118.700 -0.112 0.000 2.448 241 N HA 0.354 5.094 4.740 -0.000 0.000 0.250 241 N C -1.191 174.247 175.510 -0.120 0.000 1.136 241 N CA -0.161 52.827 53.050 -0.102 0.000 0.953 241 N CB 0.222 38.642 38.487 -0.111 0.000 1.251 241 N HN 0.274 nan 8.380 nan 0.000 0.502 242 V N 1.318 121.202 119.914 -0.050 0.000 2.919 242 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 242 V C 0.048 176.152 176.094 0.015 0.000 1.077 242 V CA -0.793 61.505 62.300 -0.003 0.000 0.977 242 V CB 1.846 33.728 31.823 0.098 0.000 1.039 242 V HN 0.732 nan 8.190 nan 0.000 0.441 243 S N 0.498 116.226 115.700 0.046 0.000 2.607 243 S HA 0.673 5.143 4.470 -0.000 0.000 0.273 243 S C -0.893 173.762 174.600 0.092 0.000 1.148 243 S CA -0.708 57.523 58.200 0.052 0.000 0.833 243 S CB 2.150 65.368 63.200 0.029 0.000 1.130 243 S HN 0.616 nan 8.310 nan 0.000 0.470 244 T N 1.742 116.343 114.554 0.079 0.000 2.770 244 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 244 T C -0.111 174.640 174.700 0.085 0.000 0.988 244 T CA -0.474 61.680 62.100 0.090 0.000 0.957 244 T CB 0.849 69.757 68.868 0.067 0.000 0.930 244 T HN 1.259 nan 8.240 nan 0.000 0.443 245 V N 1.789 121.768 119.914 0.108 0.000 3.102 245 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 245 V C 0.613 176.744 176.094 0.062 0.000 1.135 245 V CA -0.954 61.396 62.300 0.084 0.000 1.022 245 V CB 2.266 34.156 31.823 0.111 0.000 1.056 245 V HN 0.745 nan 8.190 nan 0.000 0.436 246 Q N -0.592 119.222 119.800 0.023 0.000 2.391 246 Q HA 0.289 4.629 4.340 -0.000 0.000 0.211 246 Q C -0.122 175.844 176.000 -0.057 0.000 0.908 246 Q CA 0.633 56.431 55.803 -0.008 0.000 0.920 246 Q CB 0.796 29.522 28.738 -0.020 0.000 1.056 246 Q HN 0.924 nan 8.270 nan 0.000 0.523 247 c N 0.601 119.172 118.600 -0.049 0.000 2.712 247 c HA 0.477 5.047 4.570 -0.000 0.000 0.308 247 c C 0.539 174.560 174.090 -0.115 0.000 1.201 247 c CA -1.091 55.188 56.329 -0.083 0.000 1.554 247 c CB 1.358 43.834 42.510 -0.057 0.000 2.117 247 c HN 0.425 nan 8.230 nan 0.000 0.480 248 T N -0.735 113.679 114.554 -0.234 0.000 2.816 248 T HA 0.342 4.692 4.350 -0.000 0.000 0.282 248 T C 0.092 174.679 174.700 -0.188 0.000 0.993 248 T CA -0.187 61.611 62.100 -0.504 0.000 0.994 248 T CB 0.389 68.725 68.868 -0.887 0.000 1.025 248 T HN 0.863 nan 8.240 nan 0.000 0.529 249 H N -0.273 118.759 119.070 -0.064 0.000 2.652 249 H HA 0.377 4.933 4.556 -0.000 0.000 0.349 249 H C 0.733 176.045 175.328 -0.027 0.000 1.099 249 H CA -0.721 55.321 56.048 -0.010 0.000 1.417 249 H CB -0.089 29.709 29.762 0.061 0.000 1.457 249 H HN 0.966 nan 8.280 nan 0.000 0.568 250 G N 2.925 111.728 108.800 0.004 0.000 2.353 250 G HA2 0.270 4.230 3.960 -0.000 0.000 0.239 250 G HA3 0.270 4.230 3.960 -0.000 0.000 0.239 250 G C -0.045 174.843 174.900 -0.020 0.000 1.295 250 G CA -0.531 44.544 45.100 -0.042 0.000 0.884 250 G HN 0.717 nan 8.290 nan 0.000 0.537 251 I N 1.902 122.409 120.570 -0.106 0.000 2.339 251 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 251 I C 0.408 176.485 176.117 -0.067 0.000 0.994 251 I CA -0.513 60.734 61.300 -0.087 0.000 1.191 251 I CB 1.524 39.402 38.000 -0.204 0.000 1.343 251 I HN 0.415 nan 8.210 nan 0.000 0.458 252 R N 8.373 128.873 120.500 -0.001 0.000 2.533 252 R HA 0.514 4.854 4.340 -0.000 0.000 0.288 252 R C -2.863 173.456 176.300 0.031 0.000 1.039 252 R CA -1.394 54.704 56.100 -0.003 0.000 0.909 252 R CB 2.589 32.882 30.300 -0.012 0.000 1.195 252 R HN 0.288 nan 8.270 nan 0.000 0.438 253 P HA 0.043 nan 4.420 nan 0.000 0.276 253 P C 0.883 178.207 177.300 0.041 0.000 1.252 253 P CA -0.478 62.634 63.100 0.019 0.000 0.802 253 P CB 1.165 32.894 31.700 0.049 0.000 1.035 254 V N 0.047 119.961 119.914 -0.001 0.000 2.667 254 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 254 V C 0.935 177.199 176.094 0.283 0.000 1.065 254 V CA 1.376 63.740 62.300 0.108 0.000 1.083 254 V CB -0.820 30.978 31.823 -0.042 0.000 0.692 254 V HN 0.427 nan 8.190 nan 0.000 0.468 255 V N -1.520 118.425 119.914 0.053 0.000 2.769 255 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 255 V C -0.651 175.371 176.094 -0.121 0.000 1.061 255 V CA 0.092 62.343 62.300 -0.080 0.000 0.931 255 V CB 1.776 33.345 31.823 -0.423 0.000 1.010 255 V HN 0.368 nan 8.190 nan 0.000 0.433 256 S N 2.044 117.722 115.700 -0.038 0.000 2.481 256 S HA 0.358 4.828 4.470 -0.000 0.000 0.262 256 S C 0.550 175.240 174.600 0.150 0.000 1.061 256 S CA 0.073 58.309 58.200 0.060 0.000 1.039 256 S CB 1.257 64.549 63.200 0.154 0.000 1.170 256 S HN 1.702 nan 8.310 nan 0.000 0.437 257 S N 4.004 119.821 115.700 0.195 0.000 2.406 257 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 257 S C 1.148 175.913 174.600 0.274 0.000 1.030 257 S CA 0.415 58.781 58.200 0.276 0.000 0.958 257 S CB -0.079 63.343 63.200 0.370 0.000 0.811 257 S HN 0.707 nan 8.310 nan 0.000 0.489 258 Q N -0.140 119.904 119.800 0.406 0.000 2.474 258 Q HA 0.453 4.793 4.340 -0.000 0.000 0.191 258 Q C -0.085 176.050 176.000 0.225 0.000 0.700 258 Q CA -0.180 55.795 55.803 0.288 0.000 0.849 258 Q CB 0.243 29.142 28.738 0.269 0.000 1.232 258 Q HN 0.348 nan 8.270 nan 0.000 0.563 259 L N 2.265 123.560 121.223 0.119 0.000 2.436 259 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 259 L C -0.397 176.524 176.870 0.085 0.000 1.168 259 L CA -0.268 54.542 54.840 -0.050 0.000 0.815 259 L CB 0.430 42.184 42.059 -0.508 0.000 1.109 259 L HN 0.131 nan 8.230 nan 0.000 0.462 260 L N 3.751 125.013 121.223 0.064 0.000 2.305 260 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 260 L C -0.593 176.290 176.870 0.022 0.000 1.013 260 L CA -0.355 54.534 54.840 0.081 0.000 0.819 260 L CB 1.399 43.522 42.059 0.107 0.000 1.227 260 L HN 0.421 nan 8.230 nan 0.000 0.417 261 L N 3.275 124.501 121.223 0.005 0.000 2.334 261 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 261 L C 0.335 177.203 176.870 -0.004 0.000 1.013 261 L CA -0.886 53.926 54.840 -0.046 0.000 0.816 261 L CB 1.364 43.337 42.059 -0.143 0.000 1.278 261 L HN 0.578 nan 8.230 nan 0.000 0.431 262 N N 0.195 118.888 118.700 -0.012 0.000 2.708 262 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 262 N C 0.243 175.770 175.510 0.029 0.000 1.123 262 N CA 1.093 54.145 53.050 0.004 0.000 0.739 262 N CB -1.225 37.265 38.487 0.004 0.000 1.113 262 N HN 0.995 nan 8.380 nan 0.000 0.561 263 G N -0.614 108.211 108.800 0.043 0.000 2.516 263 G HA2 0.463 4.423 3.960 -0.000 0.000 0.276 263 G HA3 0.463 4.423 3.960 -0.000 0.000 0.276 263 G C 0.006 174.933 174.900 0.045 0.000 1.390 263 G CA 0.206 45.349 45.100 0.072 0.000 1.050 263 G HN 0.383 nan 8.290 nan 0.000 0.519 264 S N -0.766 114.966 115.700 0.054 0.000 2.499 264 S HA 0.552 5.022 4.470 -0.000 0.000 0.279 264 S C -0.004 174.611 174.600 0.025 0.000 1.219 264 S CA -0.758 57.451 58.200 0.016 0.000 1.062 264 S CB 1.131 64.321 63.200 -0.016 0.000 0.978 264 S HN 0.433 nan 8.310 nan 0.000 0.489 265 L N 2.409 123.635 121.223 0.005 0.000 2.436 265 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 265 L C 0.912 177.782 176.870 0.000 0.000 1.168 265 L CA -0.702 54.138 54.840 0.001 0.000 0.815 265 L CB 0.508 42.561 42.059 -0.009 0.000 1.109 265 L HN 0.906 nan 8.230 nan 0.000 0.462 266 A N 1.559 124.376 122.820 -0.006 0.000 2.371 266 A HA 0.228 4.548 4.320 -0.000 0.000 0.257 266 A C -0.091 177.484 177.584 -0.016 0.000 1.089 266 A CA -0.355 51.676 52.037 -0.010 0.000 0.794 266 A CB 0.401 19.386 19.000 -0.024 0.000 1.029 266 A HN 0.706 nan 8.150 nan 0.000 0.488 267 E N 1.545 121.736 120.200 -0.014 0.000 2.104 267 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 267 E C 1.040 177.628 176.600 -0.021 0.000 1.127 267 E CA 0.988 57.377 56.400 -0.018 0.000 0.897 267 E CB -0.259 29.431 29.700 -0.016 0.000 1.043 267 E HN 0.814 nan 8.360 nan 0.000 0.410 268 E N 2.128 122.314 120.200 -0.023 0.000 5.006 268 E HA -0.348 4.002 4.350 -0.000 0.000 0.214 268 E C -0.521 176.061 176.600 -0.030 0.000 0.970 268 E CA 1.689 58.074 56.400 -0.025 0.000 1.705 268 E CB -0.840 28.847 29.700 -0.023 0.000 1.789 268 E HN 0.493 nan 8.360 nan 0.000 0.384 269 E N 0.840 121.021 120.200 -0.033 0.000 2.238 269 E HA 0.470 4.820 4.350 -0.000 0.000 0.267 269 E C -0.740 175.833 176.600 -0.046 0.000 0.887 269 E CA -0.540 55.836 56.400 -0.040 0.000 0.769 269 E CB 2.346 32.021 29.700 -0.041 0.000 1.187 269 E HN 0.138 nan 8.360 nan 0.000 0.416 270 V N 3.027 122.908 119.914 -0.055 0.000 2.479 270 V HA 0.074 4.194 4.120 -0.000 0.000 0.281 270 V C 0.090 176.147 176.094 -0.063 0.000 1.031 270 V CA -0.062 62.201 62.300 -0.062 0.000 1.038 270 V CB 0.883 32.660 31.823 -0.076 0.000 0.981 270 V HN 0.326 nan 8.190 nan 0.000 0.478 271 V N 6.771 126.647 119.914 -0.064 0.000 2.495 271 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 271 V C -0.156 175.902 176.094 -0.061 0.000 1.031 271 V CA -0.637 61.618 62.300 -0.074 0.000 0.871 271 V CB 1.887 33.648 31.823 -0.104 0.000 0.988 271 V HN 0.752 nan 8.190 nan 0.000 0.432 272 I N 3.362 123.920 120.570 -0.021 0.000 2.603 272 I HA 0.871 5.041 4.170 -0.000 0.000 0.300 272 I C -0.636 175.577 176.117 0.160 0.000 1.017 272 I CA -0.855 60.488 61.300 0.072 0.000 1.098 272 I CB 2.071 40.156 38.000 0.142 0.000 1.279 272 I HN 0.909 nan 8.210 nan 0.000 0.437 273 R N 3.604 124.174 120.500 0.117 0.000 2.739 273 R HA 0.834 5.174 4.340 -0.000 0.000 0.271 273 R C -1.367 174.859 176.300 -0.123 0.000 1.010 273 R CA -0.751 55.358 56.100 0.016 0.000 0.897 273 R CB 1.827 31.932 30.300 -0.325 0.000 1.236 273 R HN 0.809 nan 8.270 nan 0.000 0.466 274 S N -0.165 115.319 115.700 -0.360 0.000 2.565 274 S HA 0.278 4.748 4.470 -0.000 0.000 0.269 274 S C 0.188 174.731 174.600 -0.095 0.000 1.153 274 S CA -0.828 57.166 58.200 -0.344 0.000 0.835 274 S CB 1.621 64.206 63.200 -1.025 0.000 1.122 274 S HN 0.710 nan 8.310 nan 0.000 0.462 275 c N 1.943 120.455 118.600 -0.146 0.000 2.446 275 c HA 0.335 4.905 4.570 -0.000 0.000 0.279 275 c C 0.814 174.831 174.090 -0.122 0.000 1.366 275 c CA 0.571 56.784 56.329 -0.194 0.000 1.763 275 c CB -1.199 41.077 42.510 -0.390 0.000 1.929 275 c HN 0.755 nan 8.230 nan 0.000 0.509 276 N N -1.230 117.374 118.700 -0.160 0.000 2.812 276 N HA 0.183 4.923 4.740 -0.000 0.000 0.262 276 N C -0.098 175.391 175.510 -0.034 0.000 1.241 276 N CA -0.506 52.506 53.050 -0.063 0.000 0.854 276 N CB -0.064 38.408 38.487 -0.025 0.000 1.506 276 N HN 0.111 nan 8.380 nan 0.000 0.576 277 F N 0.735 120.719 119.950 0.057 0.000 2.202 277 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 277 F C 2.130 178.039 175.800 0.183 0.000 1.082 277 F CA 1.393 59.449 58.000 0.093 0.000 1.313 277 F CB 0.204 39.121 39.000 -0.139 0.000 1.024 277 F HN 0.404 nan 8.300 nan 0.000 0.495 278 T N -1.938 112.778 114.554 0.271 0.000 2.995 278 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 278 T C 0.489 175.287 174.700 0.163 0.000 1.091 278 T CA 0.699 62.930 62.100 0.219 0.000 1.128 278 T CB -0.300 68.646 68.868 0.130 0.000 0.891 278 T HN -0.004 nan 8.240 nan 0.000 0.492 279 D N 2.430 122.903 120.400 0.122 0.000 2.380 279 D HA 0.089 4.729 4.640 -0.000 0.000 0.230 279 D C 1.082 177.425 176.300 0.073 0.000 1.154 279 D CA -0.597 53.444 54.000 0.068 0.000 0.859 279 D CB 0.336 41.151 40.800 0.024 0.000 1.045 279 D HN 0.096 nan 8.370 nan 0.000 0.495 280 N N 3.565 122.301 118.700 0.059 0.000 2.520 280 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 280 N C 1.288 176.809 175.510 0.019 0.000 1.068 280 N CA 0.784 53.858 53.050 0.040 0.000 0.911 280 N CB -0.263 38.219 38.487 -0.008 0.000 0.961 280 N HN 0.317 nan 8.380 nan 0.000 0.446 281 A N 0.572 123.396 122.820 0.007 0.000 2.014 281 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 281 A C 0.952 178.528 177.584 -0.014 0.000 1.163 281 A CA 0.628 52.660 52.037 -0.008 0.000 0.652 281 A CB -0.149 18.840 19.000 -0.017 0.000 0.808 281 A HN 0.113 nan 8.150 nan 0.000 0.449 282 K N 1.406 121.796 120.400 -0.017 0.000 2.218 282 K HA 0.319 4.639 4.320 -0.000 0.000 0.276 282 K C -0.319 176.277 176.600 -0.007 0.000 1.022 282 K CA -0.050 56.210 56.287 -0.044 0.000 0.946 282 K CB 0.248 32.693 32.500 -0.091 0.000 1.000 282 K HN 0.134 nan 8.250 nan 0.000 0.468 283 T N 2.698 117.249 114.554 -0.007 0.000 2.919 283 T HA 0.270 4.620 4.350 -0.000 0.000 0.302 283 T C 0.793 175.536 174.700 0.070 0.000 1.031 283 T CA -0.272 61.858 62.100 0.050 0.000 1.127 283 T CB 0.309 69.212 68.868 0.058 0.000 0.952 283 T HN 0.293 nan 8.240 nan 0.000 0.540 284 I N 3.635 124.286 120.570 0.134 0.000 2.315 284 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 284 I C -0.028 176.185 176.117 0.160 0.000 1.006 284 I CA -0.427 60.971 61.300 0.165 0.000 1.265 284 I CB 0.764 38.953 38.000 0.314 0.000 1.387 284 I HN 0.437 nan 8.210 nan 0.000 0.475 285 I N 7.182 127.835 120.570 0.138 0.000 2.321 285 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 285 I C -0.310 175.846 176.117 0.065 0.000 0.998 285 I CA -0.696 60.672 61.300 0.113 0.000 1.227 285 I CB 1.480 39.552 38.000 0.121 0.000 1.368 285 I HN 0.209 nan 8.210 nan 0.000 0.466 286 V N 6.399 126.354 119.914 0.069 0.000 2.472 286 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 286 V C -0.093 176.008 176.094 0.012 0.000 1.037 286 V CA -0.554 61.767 62.300 0.034 0.000 0.908 286 V CB 1.554 33.399 31.823 0.036 0.000 0.985 286 V HN 0.723 nan 8.190 nan 0.000 0.454 287 Q N 4.059 123.847 119.800 -0.021 0.000 2.309 287 Q HA 0.574 4.914 4.340 -0.000 0.000 0.270 287 Q C -1.323 174.659 176.000 -0.029 0.000 1.023 287 Q CA -0.581 55.211 55.803 -0.018 0.000 0.758 287 Q CB 1.602 30.318 28.738 -0.038 0.000 1.247 287 Q HN 0.727 nan 8.270 nan 0.000 0.455 288 L N 2.490 123.699 121.223 -0.023 0.000 2.468 288 L HA 0.322 4.662 4.340 -0.000 0.000 0.254 288 L C 1.334 178.185 176.870 -0.033 0.000 1.171 288 L CA -0.491 54.325 54.840 -0.040 0.000 0.809 288 L CB 0.307 42.341 42.059 -0.042 0.000 1.155 288 L HN 0.748 nan 8.230 nan 0.000 0.473 289 N N -1.774 116.902 118.700 -0.040 0.000 2.227 289 N HA 0.012 4.752 4.740 -0.000 0.000 0.196 289 N C -0.137 175.356 175.510 -0.029 0.000 1.142 289 N CA -0.067 52.964 53.050 -0.032 0.000 0.887 289 N CB 0.665 39.131 38.487 -0.035 0.000 1.022 289 N HN 0.524 nan 8.380 nan 0.000 0.500 290 T N 1.270 115.804 114.554 -0.033 0.000 2.815 290 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 290 T C -0.396 174.291 174.700 -0.021 0.000 1.000 290 T CA -0.671 61.413 62.100 -0.027 0.000 0.958 290 T CB 1.422 70.271 68.868 -0.031 0.000 0.944 290 T HN 0.295 nan 8.240 nan 0.000 0.442 291 S N 2.474 118.167 115.700 -0.012 0.000 2.564 291 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 291 S C 0.058 174.661 174.600 0.004 0.000 1.333 291 S CA -0.685 57.512 58.200 -0.005 0.000 1.048 291 S CB 0.473 63.668 63.200 -0.008 0.000 0.900 291 S HN 0.447 nan 8.310 nan 0.000 0.505 292 V N 4.087 124.012 119.914 0.019 0.000 2.384 292 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 292 V C 0.336 176.432 176.094 0.003 0.000 1.020 292 V CA -0.860 61.463 62.300 0.037 0.000 0.850 292 V CB 1.237 33.130 31.823 0.118 0.000 0.987 292 V HN 0.997 nan 8.190 nan 0.000 0.436 293 E N 5.296 125.492 120.200 -0.008 0.000 2.373 293 E HA 0.348 4.698 4.350 -0.000 0.000 0.267 293 E C -0.598 175.966 176.600 -0.060 0.000 1.032 293 E CA -0.312 56.068 56.400 -0.034 0.000 0.889 293 E CB 2.405 32.091 29.700 -0.023 0.000 0.984 293 E HN 0.635 nan 8.360 nan 0.000 0.425 294 I N 2.551 123.064 120.570 -0.095 0.000 2.493 294 I HA 0.163 4.333 4.170 -0.000 0.000 0.279 294 I C -1.427 174.623 176.117 -0.112 0.000 1.045 294 I CA -0.771 60.453 61.300 -0.128 0.000 1.106 294 I CB 0.738 38.611 38.000 -0.212 0.000 1.216 294 I HN 0.272 nan 8.210 nan 0.000 0.459 295 N N 7.145 125.800 118.700 -0.075 0.000 2.426 295 N HA 0.362 5.102 4.740 -0.000 0.000 0.257 295 N C -1.106 174.355 175.510 -0.081 0.000 1.002 295 N CA -0.282 52.730 53.050 -0.064 0.000 0.942 295 N CB 1.415 39.884 38.487 -0.031 0.000 1.112 295 N HN 0.431 nan 8.380 nan 0.000 0.499 296 c N 0.963 119.494 118.600 -0.115 0.000 2.435 296 c HA 0.784 5.354 4.570 -0.000 0.000 0.333 296 c C 0.929 174.975 174.090 -0.073 0.000 1.202 296 c CA -0.690 55.557 56.329 -0.137 0.000 1.830 296 c CB 1.035 43.364 42.510 -0.302 0.000 2.326 296 c HN 0.790 nan 8.230 nan 0.000 0.507 297 T N -0.997 113.494 114.554 -0.104 0.000 2.858 297 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 297 T C 1.053 175.790 174.700 0.062 0.000 1.052 297 T CA 0.176 62.249 62.100 -0.046 0.000 1.009 297 T CB 1.353 70.126 68.868 -0.159 0.000 1.241 297 T HN 0.740 nan 8.240 nan 0.000 0.542 298 G N -0.167 108.670 108.800 0.062 0.000 2.448 298 G HA2 0.342 4.302 3.960 -0.000 0.000 0.218 298 G HA3 0.342 4.302 3.960 -0.000 0.000 0.218 298 G C 0.842 175.782 174.900 0.067 0.000 1.135 298 G CA 0.357 45.496 45.100 0.065 0.000 0.784 298 G HN 1.165 nan 8.290 nan 0.000 0.543 330 H N -2.707 116.457 119.070 0.157 0.000 3.079 330 H HA 0.714 5.270 4.556 -0.000 0.000 0.356 330 H C -1.048 174.354 175.328 0.122 0.000 1.221 330 H CA -1.097 55.028 56.048 0.129 0.000 1.185 330 H CB 0.874 30.686 29.762 0.082 0.000 1.882 330 H HN 0.126 nan 8.280 nan 0.000 0.543 331 c N 2.540 121.230 118.600 0.151 0.000 2.411 331 c HA 0.591 5.161 4.570 -0.000 0.000 0.330 331 c C -0.528 173.610 174.090 0.080 0.000 1.224 331 c CA -0.574 55.789 56.329 0.056 0.000 1.770 331 c CB 0.736 43.275 42.510 0.048 0.000 2.297 331 c HN 0.781 nan 8.230 nan 0.000 0.507 332 N N 1.775 120.497 118.700 0.037 0.000 2.321 332 N HA 0.759 5.499 4.740 -0.000 0.000 0.299 332 N C -1.180 174.309 175.510 -0.034 0.000 1.048 332 N CA -0.292 52.777 53.050 0.031 0.000 0.836 332 N CB 1.307 39.840 38.487 0.076 0.000 1.269 332 N HN 0.540 nan 8.380 nan 0.000 0.486 333 I N 0.655 121.191 120.570 -0.056 0.000 2.569 333 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 333 I C -0.047 176.057 176.117 -0.021 0.000 1.088 333 I CA -1.235 60.021 61.300 -0.073 0.000 1.047 333 I CB 2.050 39.936 38.000 -0.191 0.000 1.237 333 I HN 0.432 nan 8.210 nan 0.000 0.421 334 A N 5.478 128.308 122.820 0.017 0.000 2.524 334 A HA 0.162 4.482 4.320 -0.000 0.000 0.250 334 A C 1.396 179.030 177.584 0.084 0.000 1.078 334 A CA 0.095 52.158 52.037 0.043 0.000 0.761 334 A CB 0.105 19.131 19.000 0.044 0.000 1.012 334 A HN 0.965 nan 8.150 nan 0.000 0.500 335 R N 2.564 123.110 120.500 0.077 0.000 2.081 335 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 335 R C 2.102 178.486 176.300 0.141 0.000 1.131 335 R CA 1.697 57.867 56.100 0.117 0.000 0.960 335 R CB -0.245 30.105 30.300 0.084 0.000 0.856 335 R HN 0.831 nan 8.270 nan 0.000 0.436 336 A N 1.020 123.897 122.820 0.096 0.000 1.902 336 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 336 A C 1.955 179.588 177.584 0.081 0.000 1.181 336 A CA 1.615 53.702 52.037 0.082 0.000 0.623 336 A CB -0.254 18.779 19.000 0.054 0.000 0.818 336 A HN 0.328 nan 8.150 nan 0.000 0.443 337 K N -1.499 118.953 120.400 0.087 0.000 2.062 337 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 337 K C 1.964 178.617 176.600 0.088 0.000 1.051 337 K CA 1.125 57.454 56.287 0.070 0.000 0.941 337 K CB -0.259 32.282 32.500 0.068 0.000 0.719 337 K HN 0.759 nan 8.250 nan 0.000 0.440 338 W N 2.331 123.599 121.300 -0.053 0.000 2.358 338 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 338 W C 1.597 178.080 176.519 -0.061 0.000 1.208 338 W CA 1.448 58.737 57.345 -0.092 0.000 1.274 338 W CB -0.213 29.178 29.460 -0.116 0.000 1.138 338 W HN 0.147 nan 8.180 nan 0.000 0.515 339 N N 1.126 119.866 118.700 0.067 0.000 2.069 339 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 339 N C 1.264 176.763 175.510 -0.019 0.000 1.031 339 N CA 2.192 55.304 53.050 0.105 0.000 0.852 339 N CB -0.842 37.772 38.487 0.213 0.000 1.018 339 N HN 0.025 nan 8.380 nan 0.000 0.423 340 N N -0.635 118.037 118.700 -0.046 0.000 2.166 340 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 340 N C 1.512 176.874 175.510 -0.246 0.000 1.019 340 N CA 1.217 54.210 53.050 -0.095 0.000 0.856 340 N CB -0.828 37.634 38.487 -0.043 0.000 0.993 340 N HN 0.286 nan 8.380 nan 0.000 0.426 341 T N 1.886 116.238 114.554 -0.337 0.000 2.622 341 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 341 T C 2.078 176.385 174.700 -0.655 0.000 1.047 341 T CA 0.895 62.709 62.100 -0.477 0.000 1.159 341 T CB -0.417 68.091 68.868 -0.600 0.000 0.863 341 T HN 0.146 nan 8.240 nan 0.000 0.422 342 L N 0.992 121.665 121.223 -0.918 0.000 2.042 342 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 342 L C 2.834 179.065 176.870 -1.065 0.000 1.076 342 L CA 1.329 55.554 54.840 -1.025 0.000 0.749 342 L CB -0.620 40.863 42.059 -0.961 0.000 0.893 342 L HN 0.193 nan 8.230 nan 0.000 0.432 343 K N 0.589 120.354 120.400 -1.057 0.000 2.097 343 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 343 K C 1.946 178.341 176.600 -0.341 0.000 1.049 343 K CA 1.688 57.480 56.287 -0.825 0.000 0.933 343 K CB -0.033 32.275 32.500 -0.319 0.000 0.717 343 K HN 0.468 nan 8.250 nan 0.000 0.442 344 Q N -0.017 119.606 119.800 -0.296 0.000 2.137 344 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 344 Q C 2.291 178.188 176.000 -0.172 0.000 0.960 344 Q CA 1.132 56.829 55.803 -0.176 0.000 0.847 344 Q CB 0.025 28.667 28.738 -0.160 0.000 0.915 344 Q HN 0.323 nan 8.270 nan 0.000 0.448 345 I N 0.684 121.107 120.570 -0.245 0.000 2.202 345 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 345 I C 2.431 178.481 176.117 -0.112 0.000 1.091 345 I CA 0.966 62.163 61.300 -0.172 0.000 1.368 345 I CB -0.427 37.452 38.000 -0.201 0.000 1.058 345 I HN 0.128 nan 8.210 nan 0.000 0.410 346 A N -0.278 122.460 122.820 -0.136 0.000 1.978 346 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 346 A C 2.481 180.137 177.584 0.120 0.000 1.170 346 A CA 2.270 54.258 52.037 -0.081 0.000 0.636 346 A CB -0.733 18.082 19.000 -0.309 0.000 0.810 346 A HN 0.398 nan 8.150 nan 0.000 0.448 347 S N -0.978 114.780 115.700 0.096 0.000 2.368 347 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 347 S C 2.118 176.702 174.600 -0.027 0.000 1.029 347 S CA 1.394 59.626 58.200 0.053 0.000 0.988 347 S CB -0.203 63.002 63.200 0.008 0.000 0.838 347 S HN 0.476 nan 8.310 nan 0.000 0.462 348 K N 1.207 121.575 120.400 -0.053 0.000 2.057 348 K HA 0.089 4.409 4.320 -0.000 0.000 0.206 348 K C 2.097 178.650 176.600 -0.078 0.000 1.050 348 K CA 0.832 57.072 56.287 -0.078 0.000 0.935 348 K CB -0.877 31.573 32.500 -0.083 0.000 0.715 348 K HN 0.401 nan 8.250 nan 0.000 0.439 349 L N 0.487 121.675 121.223 -0.058 0.000 2.012 349 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 349 L C 2.733 179.700 176.870 0.162 0.000 1.073 349 L CA 1.314 56.163 54.840 0.015 0.000 0.748 349 L CB -0.399 41.504 42.059 -0.260 0.000 0.891 349 L HN 0.177 nan 8.230 nan 0.000 0.431 350 R N -0.008 120.552 120.500 0.100 0.000 2.096 350 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 350 R C 2.243 178.556 176.300 0.020 0.000 1.139 350 R CA 1.912 58.073 56.100 0.102 0.000 0.952 350 R CB -0.351 29.977 30.300 0.046 0.000 0.854 350 R HN 0.400 nan 8.270 nan 0.000 0.436 351 E N 0.029 120.199 120.200 -0.051 0.000 2.209 351 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 351 E C 1.899 178.395 176.600 -0.174 0.000 0.993 351 E CA 1.352 57.689 56.400 -0.104 0.000 0.819 351 E CB 0.163 29.794 29.700 -0.115 0.000 0.745 351 E HN 0.146 nan 8.360 nan 0.000 0.477 352 Q N -0.948 118.704 119.800 -0.247 0.000 2.204 352 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 352 Q C 0.849 176.497 176.000 -0.587 0.000 0.946 352 Q CA 1.159 56.629 55.803 -0.555 0.000 0.859 352 Q CB 0.108 28.279 28.738 -0.945 0.000 0.946 352 Q HN 0.272 nan 8.270 nan 0.000 0.474 353 F N -0.660 119.236 119.950 -0.089 0.000 2.678 353 F HA 0.526 5.053 4.527 -0.000 0.000 0.305 353 F C 0.509 176.306 175.800 -0.006 0.000 1.090 353 F CA 0.370 58.362 58.000 -0.013 0.000 1.272 353 F CB 1.414 40.460 39.000 0.075 0.000 1.060 353 F HN 0.084 nan 8.300 nan 0.000 0.576 354 G N 0.678 109.532 108.800 0.089 0.000 2.841 354 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.684 354 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.684 354 G C -0.141 174.784 174.900 0.042 0.000 1.273 354 G CA -0.918 44.213 45.100 0.052 0.000 0.811 354 G HN -0.034 nan 8.290 nan 0.000 0.631 355 N N 0.489 119.190 118.700 0.001 0.000 2.381 355 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 355 N C 1.411 176.912 175.510 -0.015 0.000 1.025 355 N CA 0.854 53.887 53.050 -0.028 0.000 0.888 355 N CB 0.061 38.519 38.487 -0.049 0.000 0.965 355 N HN 0.455 nan 8.380 nan 0.000 0.438 356 N N 0.599 119.310 118.700 0.018 0.000 2.279 356 N HA 0.048 4.788 4.740 -0.000 0.000 0.226 356 N C -0.647 174.902 175.510 0.065 0.000 1.126 356 N CA 0.117 53.189 53.050 0.035 0.000 0.846 356 N CB 0.358 38.862 38.487 0.028 0.000 1.050 356 N HN -0.007 nan 8.380 nan 0.000 0.502 357 K N 0.764 121.217 120.400 0.087 0.000 2.201 357 K HA 0.255 4.575 4.320 -0.000 0.000 0.278 357 K C -0.014 176.677 176.600 0.152 0.000 1.027 357 K CA -0.142 56.208 56.287 0.106 0.000 0.909 357 K CB 1.052 33.628 32.500 0.126 0.000 1.062 357 K HN -0.070 nan 8.250 nan 0.000 0.465 358 T N 3.775 118.397 114.554 0.112 0.000 2.851 358 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 358 T C 0.479 175.218 174.700 0.065 0.000 0.977 358 T CA -0.355 61.810 62.100 0.109 0.000 1.126 358 T CB 0.377 69.263 68.868 0.031 0.000 0.916 358 T HN 0.183 nan 8.240 nan 0.000 0.529 359 I N 4.919 125.524 120.570 0.058 0.000 2.312 359 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 359 I C 0.112 176.124 176.117 -0.175 0.000 1.008 359 I CA -0.649 60.629 61.300 -0.036 0.000 1.226 359 I CB 0.722 38.665 38.000 -0.094 0.000 1.371 359 I HN 0.557 nan 8.210 nan 0.000 0.468 360 I N 6.448 126.910 120.570 -0.180 0.000 2.378 360 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 360 I C -0.629 175.385 176.117 -0.172 0.000 0.992 360 I CA -0.528 60.676 61.300 -0.160 0.000 1.154 360 I CB 1.279 39.221 38.000 -0.096 0.000 1.315 360 I HN 0.249 nan 8.210 nan 0.000 0.448 361 F N 5.672 125.756 119.950 0.222 0.000 2.404 361 F HA 0.503 5.030 4.527 -0.000 0.000 0.354 361 F C 0.378 176.320 175.800 0.237 0.000 1.122 361 F CA -0.514 57.665 58.000 0.299 0.000 1.080 361 F CB 1.138 40.384 39.000 0.410 0.000 1.131 361 F HN 0.291 nan 8.300 nan 0.000 0.471 362 K N 2.112 122.733 120.400 0.368 0.000 2.400 362 K HA 0.325 4.645 4.320 -0.000 0.000 0.246 362 K C -0.757 175.985 176.600 0.236 0.000 0.995 362 K CA -1.216 55.217 56.287 0.244 0.000 0.840 362 K CB 2.232 34.806 32.500 0.124 0.000 1.293 362 K HN 0.654 nan 8.250 nan 0.000 0.445 363 Q N 0.516 120.429 119.800 0.190 0.000 2.454 363 Q HA 0.119 4.459 4.340 -0.000 0.000 0.247 363 Q C -0.075 175.975 176.000 0.083 0.000 1.028 363 Q CA -0.215 55.684 55.803 0.160 0.000 0.910 363 Q CB 1.029 29.854 28.738 0.144 0.000 1.276 363 Q HN 0.431 nan 8.270 nan 0.000 0.489 364 S N 0.827 116.559 115.700 0.054 0.000 2.566 364 S HA 0.092 4.562 4.470 -0.000 0.000 0.280 364 S C -0.489 174.135 174.600 0.039 0.000 1.343 364 S CA -0.102 58.117 58.200 0.030 0.000 1.036 364 S CB 0.546 63.767 63.200 0.036 0.000 0.866 364 S HN 0.610 nan 8.310 nan 0.000 0.526 365 S N 1.649 117.364 115.700 0.026 0.000 2.561 365 S HA 0.810 5.280 4.470 -0.000 0.000 0.303 365 S C -0.290 174.320 174.600 0.016 0.000 1.110 365 S CA 0.152 58.364 58.200 0.021 0.000 1.034 365 S CB 0.844 64.051 63.200 0.012 0.000 1.010 365 S HN 1.261 nan 8.310 nan 0.000 0.482 366 G N 1.620 110.428 108.800 0.014 0.000 2.441 366 G HA2 0.477 4.437 3.960 -0.000 0.000 0.294 366 G HA3 0.477 4.437 3.960 -0.000 0.000 0.294 366 G C 0.019 174.919 174.900 0.001 0.000 1.393 366 G CA -0.055 45.050 45.100 0.009 0.000 0.796 366 G HN 0.972 nan 8.290 nan 0.000 0.494 367 G N -0.944 107.851 108.800 -0.008 0.000 3.277 367 G HA2 0.476 4.436 3.960 -0.000 0.000 0.243 367 G HA3 0.476 4.436 3.960 -0.000 0.000 0.243 367 G C -0.312 174.570 174.900 -0.030 0.000 1.107 367 G CA 0.151 45.241 45.100 -0.018 0.000 0.771 367 G HN 0.450 nan 8.290 nan 0.000 0.544 368 D N -0.956 119.426 120.400 -0.029 0.000 2.753 368 D HA 0.222 4.862 4.640 -0.000 0.000 0.224 368 D C -1.907 174.367 176.300 -0.044 0.000 1.213 368 D CA -1.072 52.895 54.000 -0.054 0.000 0.833 368 D CB 3.188 43.946 40.800 -0.071 0.000 1.607 368 D HN -0.232 nan 8.370 nan 0.000 0.463 369 P HA -0.110 nan 4.420 nan 0.000 0.220 369 P C 0.739 178.076 177.300 0.062 0.000 1.148 369 P CA 1.106 64.193 63.100 -0.022 0.000 0.803 369 P CB 0.702 32.287 31.700 -0.191 0.000 0.782 370 E N -0.640 119.497 120.200 -0.105 0.000 2.265 370 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 370 E C 1.981 178.616 176.600 0.059 0.000 0.996 370 E CA 0.840 57.069 56.400 -0.285 0.000 0.832 370 E CB -0.639 28.680 29.700 -0.634 0.000 0.756 370 E HN 0.352 nan 8.360 nan 0.000 0.491 371 I N -1.264 119.338 120.570 0.054 0.000 2.729 371 I HA -0.105 4.065 4.170 -0.000 0.000 0.256 371 I C 1.831 178.015 176.117 0.111 0.000 1.115 371 I CA 0.219 61.574 61.300 0.092 0.000 1.446 371 I CB 0.102 38.130 38.000 0.047 0.000 1.176 371 I HN -0.066 nan 8.210 nan 0.000 0.446 372 V N 0.689 120.658 119.914 0.092 0.000 2.358 372 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 372 V C 1.396 177.580 176.094 0.151 0.000 1.047 372 V CA 1.808 64.167 62.300 0.098 0.000 1.035 372 V CB -1.007 30.857 31.823 0.069 0.000 0.658 372 V HN 0.584 nan 8.190 nan 0.000 0.452 373 T N -2.087 112.589 114.554 0.202 0.000 2.918 373 T HA 0.332 4.682 4.350 -0.000 0.000 0.283 373 T C -0.198 174.704 174.700 0.337 0.000 1.001 373 T CA -0.505 61.760 62.100 0.275 0.000 1.041 373 T CB 1.100 70.169 68.868 0.335 0.000 1.028 373 T HN 0.409 nan 8.240 nan 0.000 0.511 374 H N 1.078 120.317 119.070 0.282 0.000 3.017 374 H HA 0.342 4.898 4.556 -0.000 0.000 0.276 374 H C -1.283 174.303 175.328 0.430 0.000 1.062 374 H CA -0.794 55.438 56.048 0.307 0.000 1.486 374 H CB -0.157 29.750 29.762 0.242 0.000 1.507 374 H HN 0.690 nan 8.280 nan 0.000 0.508 375 W N 9.207 130.367 121.300 -0.232 0.000 2.361 375 W HA 0.407 5.067 4.660 -0.000 0.000 0.314 375 W C -2.059 174.338 176.519 -0.203 0.000 1.041 375 W CA -1.511 55.668 57.345 -0.276 0.000 1.241 375 W CB 0.146 29.454 29.460 -0.252 0.000 1.279 375 W HN 0.499 nan 8.180 nan 0.000 0.436 376 F N 5.136 124.693 119.950 -0.654 0.000 2.662 376 F HA 0.576 5.103 4.527 -0.000 0.000 0.312 376 F C -1.068 174.425 175.800 -0.512 0.000 1.113 376 F CA -1.549 56.090 58.000 -0.603 0.000 0.951 376 F CB 1.123 39.888 39.000 -0.392 0.000 1.344 376 F HN 0.382 nan 8.300 nan 0.000 0.462 377 N N 1.260 119.599 118.700 -0.600 0.000 2.372 377 N HA 0.352 5.092 4.740 -0.000 0.000 0.291 377 N C -1.788 173.585 175.510 -0.229 0.000 1.024 377 N CA -0.385 52.191 53.050 -0.790 0.000 0.873 377 N CB 1.677 39.335 38.487 -1.383 0.000 1.206 377 N HN 0.915 nan 8.380 nan 0.000 0.486 378 c N 3.092 121.638 118.600 -0.090 0.000 2.242 378 c HA 0.661 5.231 4.570 -0.000 0.000 0.317 378 c C 1.295 175.428 174.090 0.072 0.000 1.087 378 c CA 1.068 57.453 56.329 0.094 0.000 1.535 378 c CB -1.727 40.918 42.510 0.223 0.000 1.893 378 c HN 1.049 nan 8.230 nan 0.000 0.426 379 G N 4.463 113.288 108.800 0.041 0.000 2.536 379 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.280 379 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.280 379 G C 0.943 175.949 174.900 0.176 0.000 1.152 379 G CA 0.269 45.428 45.100 0.097 0.000 0.970 379 G HN 1.363 nan 8.290 nan 0.000 0.549 380 G N 0.544 109.485 108.800 0.235 0.000 3.088 380 G HA2 0.444 4.404 3.960 -0.000 0.000 0.217 380 G HA3 0.444 4.404 3.960 -0.000 0.000 0.217 380 G C 0.329 175.401 174.900 0.286 0.000 1.159 380 G CA 0.918 46.227 45.100 0.349 0.000 0.760 380 G HN 0.626 nan 8.290 nan 0.000 0.550 381 E N 0.521 120.792 120.200 0.118 0.000 2.174 381 E HA 0.365 4.715 4.350 -0.000 0.000 0.282 381 E C -1.257 175.255 176.600 -0.146 0.000 0.992 381 E CA -0.576 55.830 56.400 0.010 0.000 0.803 381 E CB 1.468 31.097 29.700 -0.118 0.000 1.090 381 E HN 0.167 nan 8.360 nan 0.000 0.396 382 F N 2.042 121.856 119.950 -0.227 0.000 2.427 382 F HA 0.354 4.881 4.527 -0.000 0.000 0.346 382 F C -0.052 175.481 175.800 -0.446 0.000 1.120 382 F CA -0.887 56.956 58.000 -0.262 0.000 1.033 382 F CB 0.857 39.832 39.000 -0.042 0.000 1.126 382 F HN 0.300 nan 8.300 nan 0.000 0.462 383 F N 2.882 122.554 119.950 -0.464 0.000 2.427 383 F HA 0.363 4.890 4.527 -0.000 0.000 0.346 383 F C -0.766 174.957 175.800 -0.128 0.000 1.120 383 F CA -1.053 56.749 58.000 -0.330 0.000 1.033 383 F CB 0.733 39.340 39.000 -0.655 0.000 1.126 383 F HN 0.283 nan 8.300 nan 0.000 0.462 384 Y N 2.407 122.852 120.300 0.241 0.000 2.491 384 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 384 Y C -0.224 175.823 175.900 0.244 0.000 0.969 384 Y CA -0.748 57.507 58.100 0.258 0.000 1.241 384 Y CB 0.963 39.490 38.460 0.112 0.000 1.105 384 Y HN 0.475 nan 8.280 nan 0.000 0.503 385 c N 3.630 122.479 118.600 0.415 0.000 2.303 385 c HA 0.256 4.826 4.570 -0.000 0.000 0.326 385 c C 0.449 174.717 174.090 0.298 0.000 1.285 385 c CA -1.331 55.213 56.329 0.359 0.000 1.675 385 c CB 0.169 42.926 42.510 0.412 0.000 2.289 385 c HN 0.722 nan 8.230 nan 0.000 0.512 386 N N 1.866 120.700 118.700 0.224 0.000 2.427 386 N HA -0.022 4.718 4.740 -0.000 0.000 0.269 386 N C 0.920 176.531 175.510 0.169 0.000 1.235 386 N CA 0.288 53.446 53.050 0.181 0.000 0.934 386 N CB 0.858 39.426 38.487 0.135 0.000 1.121 386 N HN 0.844 nan 8.380 nan 0.000 0.480 387 S N 1.299 117.122 115.700 0.204 0.000 2.572 387 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 387 S C 1.325 176.074 174.600 0.249 0.000 0.963 387 S CA -0.285 58.045 58.200 0.218 0.000 0.939 387 S CB -0.042 63.364 63.200 0.343 0.000 0.804 387 S HN 0.458 nan 8.310 nan 0.000 0.480 388 T N 3.052 117.721 114.554 0.192 0.000 2.737 388 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 388 T C 1.767 176.560 174.700 0.155 0.000 1.040 388 T CA 1.894 64.106 62.100 0.187 0.000 1.142 388 T CB -0.360 68.588 68.868 0.132 0.000 0.861 388 T HN 0.577 nan 8.240 nan 0.000 0.456 389 Q N 0.090 119.937 119.800 0.078 0.000 2.224 389 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 389 Q C 2.256 178.233 176.000 -0.038 0.000 0.970 389 Q CA 0.838 56.656 55.803 0.026 0.000 0.865 389 Q CB -0.247 28.484 28.738 -0.012 0.000 0.922 389 Q HN 0.504 nan 8.270 nan 0.000 0.445 390 L N -0.972 120.149 121.223 -0.171 0.000 2.313 390 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 390 L C 0.201 176.835 176.870 -0.394 0.000 1.119 390 L CA 0.485 55.026 54.840 -0.498 0.000 0.809 390 L CB 0.224 41.625 42.059 -1.096 0.000 0.933 390 L HN 0.110 nan 8.230 nan 0.000 0.449 391 F N -0.050 120.027 119.950 0.211 0.000 2.531 391 F HA 0.303 4.830 4.527 -0.000 0.000 0.333 391 F C 0.186 176.131 175.800 0.243 0.000 1.292 391 F CA -0.560 57.594 58.000 0.256 0.000 1.184 391 F CB 0.396 39.541 39.000 0.241 0.000 1.426 391 F HN -0.128 nan 8.300 nan 0.000 0.559 392 N N 1.595 120.496 118.700 0.335 0.000 2.605 392 N HA 0.127 4.867 4.740 -0.000 0.000 0.265 392 N C -1.376 174.236 175.510 0.170 0.000 1.625 392 N CA -0.046 53.143 53.050 0.231 0.000 0.862 392 N CB 0.547 39.135 38.487 0.168 0.000 1.415 392 N HN 0.267 nan 8.380 nan 0.000 0.513 393 S N -1.174 114.649 115.700 0.205 0.000 2.579 393 S HA 0.763 5.233 4.470 -0.000 0.000 0.272 393 S C -0.608 173.893 174.600 -0.164 0.000 1.141 393 S CA -0.637 57.543 58.200 -0.032 0.000 0.843 393 S CB 1.821 65.007 63.200 -0.024 0.000 1.122 393 S HN 0.258 nan 8.310 nan 0.000 0.468 394 T N -0.679 113.456 114.554 -0.700 0.000 2.863 394 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 394 T C -1.820 171.990 174.700 -1.483 0.000 1.009 394 T CA -0.534 61.141 62.100 -0.707 0.000 0.989 394 T CB 0.681 69.274 68.868 -0.459 0.000 1.004 394 T HN 0.710 nan 8.240 nan 0.000 0.455 395 W N 2.893 123.671 121.300 -0.871 0.000 2.739 395 W HA 0.633 5.293 4.660 -0.000 0.000 0.331 395 W C -0.926 175.147 176.519 -0.743 0.000 1.049 395 W CA -1.311 55.374 57.345 -1.100 0.000 1.234 395 W CB 0.805 29.554 29.460 -1.186 0.000 1.404 395 W HN 0.760 nan 8.180 nan 0.000 0.477 396 F N 1.840 121.876 119.950 0.142 0.000 2.975 396 F HA -0.375 4.152 4.527 -0.000 0.000 0.319 396 F C 1.052 176.902 175.800 0.082 0.000 0.976 396 F CA 0.221 58.325 58.000 0.173 0.000 1.072 396 F CB -2.072 37.023 39.000 0.158 0.000 1.165 396 F HN 0.464 nan 8.300 nan 0.000 0.758 397 N N -0.808 117.988 118.700 0.160 0.000 2.413 397 N HA 0.186 4.926 4.740 -0.000 0.000 0.193 397 N C 1.207 176.802 175.510 0.142 0.000 1.043 397 N CA 1.174 54.288 53.050 0.107 0.000 0.910 397 N CB 0.002 38.495 38.487 0.010 0.000 1.111 397 N HN 0.208 nan 8.380 nan 0.000 0.452 398 S N -2.609 113.198 115.700 0.178 0.000 2.583 398 S HA 0.119 4.589 4.470 -0.000 0.000 0.264 398 S C 0.481 175.175 174.600 0.157 0.000 1.008 398 S CA 0.128 58.414 58.200 0.144 0.000 1.435 398 S CB 0.337 63.595 63.200 0.097 0.000 1.236 398 S HN 0.551 nan 8.310 nan 0.000 0.669 399 T N 0.424 115.122 114.554 0.240 0.000 3.192 399 T HA 0.311 4.661 4.350 -0.000 0.000 0.295 399 T C -1.719 173.040 174.700 0.099 0.000 0.947 399 T CA -0.084 62.103 62.100 0.145 0.000 0.916 399 T CB 0.125 69.038 68.868 0.075 0.000 1.169 399 T HN 0.259 nan 8.240 nan 0.000 0.540 400 W N 2.234 123.558 121.300 0.041 0.000 2.411 400 W HA 0.723 5.383 4.660 -0.000 0.000 0.317 400 W C 0.247 176.909 176.519 0.238 0.000 1.030 400 W CA -0.667 56.722 57.345 0.073 0.000 1.239 400 W CB 1.290 30.727 29.460 -0.039 0.000 1.304 400 W HN -0.036 nan 8.180 nan 0.000 0.437 411 S N -0.683 115.030 115.700 0.021 0.000 3.565 411 S HA 0.565 5.035 4.470 -0.000 0.000 0.242 411 S C 0.709 175.321 174.600 0.020 0.000 1.023 411 S CA 0.968 59.177 58.200 0.016 0.000 1.300 411 S CB 1.395 64.601 63.200 0.011 0.000 1.198 411 S HN 0.186 nan 8.310 nan 0.000 0.697 412 D N 0.953 121.363 120.400 0.017 0.000 2.146 412 D HA 0.185 4.825 4.640 -0.000 0.000 0.209 412 D C 0.034 176.348 176.300 0.023 0.000 0.973 412 D CA 1.225 55.236 54.000 0.019 0.000 0.860 412 D CB -0.080 40.729 40.800 0.014 0.000 1.015 412 D HN 0.588 nan 8.370 nan 0.000 0.465 413 T N 0.445 115.010 114.554 0.018 0.000 2.885 413 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 413 T C 0.084 174.788 174.700 0.008 0.000 1.019 413 T CA -0.583 61.527 62.100 0.016 0.000 1.010 413 T CB 2.150 71.028 68.868 0.018 0.000 1.022 413 T HN -0.060 nan 8.240 nan 0.000 0.466 414 I N 2.790 123.356 120.570 -0.007 0.000 2.337 414 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 414 I C 0.277 176.378 176.117 -0.027 0.000 1.046 414 I CA -0.271 61.010 61.300 -0.032 0.000 1.324 414 I CB 0.726 38.671 38.000 -0.092 0.000 1.409 414 I HN 0.517 nan 8.210 nan 0.000 0.494 415 T N 7.594 122.145 114.554 -0.005 0.000 2.781 415 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 415 T C -0.183 174.539 174.700 0.038 0.000 1.001 415 T CA -0.490 61.628 62.100 0.030 0.000 0.950 415 T CB 0.544 69.415 68.868 0.005 0.000 0.955 415 T HN 0.103 nan 8.240 nan 0.000 0.471 416 L N 7.277 128.535 121.223 0.058 0.000 2.290 416 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 416 L C -1.874 175.084 176.870 0.147 0.000 1.078 416 L CA -2.448 52.438 54.840 0.077 0.000 0.815 416 L CB 0.395 42.489 42.059 0.059 0.000 1.162 416 L HN 0.346 nan 8.230 nan 0.000 0.435 417 P HA 0.191 nan 4.420 nan 0.000 0.275 417 P C -1.101 176.314 177.300 0.192 0.000 1.227 417 P CA -0.355 62.840 63.100 0.159 0.000 0.781 417 P CB 0.988 32.756 31.700 0.112 0.000 0.906 418 c N 3.061 121.791 118.600 0.216 0.000 2.686 418 c HA 0.482 5.052 4.570 -0.000 0.000 0.318 418 c C 0.210 174.419 174.090 0.198 0.000 1.160 418 c CA -0.568 55.915 56.329 0.256 0.000 1.396 418 c CB 1.639 44.363 42.510 0.356 0.000 1.924 418 c HN 0.565 nan 8.230 nan 0.000 0.471 419 R N 1.572 122.185 120.500 0.189 0.000 2.368 419 R HA 0.785 5.125 4.340 -0.000 0.000 0.302 419 R C -0.999 175.353 176.300 0.088 0.000 1.002 419 R CA -0.049 56.113 56.100 0.103 0.000 0.929 419 R CB 0.639 30.958 30.300 0.033 0.000 1.073 419 R HN 0.649 nan 8.270 nan 0.000 0.464 420 I N 3.344 123.889 120.570 -0.042 0.000 2.406 420 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 420 I C -0.367 175.670 176.117 -0.134 0.000 0.999 420 I CA -0.828 60.344 61.300 -0.214 0.000 1.124 420 I CB 1.551 39.315 38.000 -0.394 0.000 1.289 420 I HN 0.209 nan 8.210 nan 0.000 0.441 421 K N 5.426 125.758 120.400 -0.113 0.000 2.375 421 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 421 K C -1.086 175.552 176.600 0.064 0.000 0.942 421 K CA -0.747 55.499 56.287 -0.068 0.000 0.806 421 K CB 2.512 34.831 32.500 -0.303 0.000 1.227 421 K HN 0.556 nan 8.250 nan 0.000 0.430 422 Q N 2.585 122.465 119.800 0.133 0.000 2.322 422 Q HA 0.385 4.725 4.340 -0.000 0.000 0.265 422 Q C -0.672 175.479 176.000 0.252 0.000 0.985 422 Q CA -0.664 55.254 55.803 0.192 0.000 0.849 422 Q CB 1.489 30.289 28.738 0.102 0.000 1.274 422 Q HN 0.678 nan 8.270 nan 0.000 0.449 423 I N 5.719 126.438 120.570 0.248 0.000 2.648 423 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 423 I C 0.487 176.642 176.117 0.063 0.000 1.153 423 I CA 0.488 61.790 61.300 0.004 0.000 1.426 423 I CB 0.499 38.347 38.000 -0.252 0.000 1.381 423 I HN 0.858 nan 8.210 nan 0.000 0.571 424 I N 3.012 123.574 120.570 -0.014 0.000 4.442 424 I HA 0.523 4.693 4.170 -0.000 0.000 0.331 424 I C -0.114 176.099 176.117 0.161 0.000 1.364 424 I CA -0.281 61.093 61.300 0.124 0.000 1.207 424 I CB 0.364 38.386 38.000 0.038 0.000 1.298 424 I HN 0.555 nan 8.210 nan 0.000 0.463 425 N N 1.589 120.171 118.700 -0.198 0.000 3.576 425 N HA 0.529 5.269 4.740 -0.000 0.000 0.264 425 N C -1.859 173.272 175.510 -0.632 0.000 1.356 425 N CA -0.087 52.716 53.050 -0.412 0.000 0.797 425 N CB 1.389 39.699 38.487 -0.295 0.000 1.568 425 N HN 0.318 nan 8.380 nan 0.000 0.405 426 M N -1.366 117.845 119.600 -0.649 0.000 2.694 426 M HA 0.443 4.923 4.480 -0.000 0.000 0.276 426 M C -1.897 174.089 176.300 -0.522 0.000 1.167 426 M CA -0.669 54.296 55.300 -0.559 0.000 0.849 426 M CB 1.663 33.974 32.600 -0.481 0.000 1.705 426 M HN 0.389 nan 8.290 nan 0.000 0.504 427 W N 0.785 121.995 121.300 -0.150 0.000 2.390 427 W HA 0.594 5.254 4.660 -0.000 0.000 0.312 427 W C 0.549 177.031 176.519 -0.062 0.000 1.123 427 W CA -0.522 56.769 57.345 -0.090 0.000 1.202 427 W CB 1.281 30.696 29.460 -0.075 0.000 1.251 427 W HN 0.778 nan 8.180 nan 0.000 0.511 428 c N 1.442 120.139 118.600 0.161 0.000 2.492 428 c HA -0.054 4.516 4.570 -0.000 0.000 0.279 428 c C 2.433 176.586 174.090 0.105 0.000 1.335 428 c CA 0.431 56.819 56.329 0.098 0.000 1.734 428 c CB -0.491 42.059 42.510 0.066 0.000 2.027 428 c HN 0.731 nan 8.230 nan 0.000 0.496 429 K N 0.744 121.212 120.400 0.114 0.000 2.400 429 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 429 K C 1.314 177.952 176.600 0.064 0.000 1.033 429 K CA 0.715 57.049 56.287 0.079 0.000 1.021 429 K CB 0.050 32.588 32.500 0.064 0.000 0.808 429 K HN 0.338 nan 8.250 nan 0.000 0.505 430 V N -1.533 118.431 119.914 0.082 0.000 3.523 430 V HA 0.251 4.371 4.120 -0.000 0.000 0.255 430 V C 1.066 177.197 176.094 0.061 0.000 1.226 430 V CA 0.452 62.776 62.300 0.040 0.000 1.092 430 V CB 0.346 32.153 31.823 -0.026 0.000 0.817 430 V HN 0.364 nan 8.190 nan 0.000 0.458 431 G N 1.480 110.341 108.800 0.102 0.000 2.160 431 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 431 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 431 G C -0.003 174.953 174.900 0.093 0.000 1.022 431 G CA 0.575 45.735 45.100 0.100 0.000 0.741 431 G HN 0.533 nan 8.290 nan 0.000 0.508 432 K N 0.067 120.543 120.400 0.127 0.000 2.213 432 K HA 0.735 5.055 4.320 -0.000 0.000 0.270 432 K C 0.808 177.440 176.600 0.054 0.000 1.002 432 K CA -0.553 55.806 56.287 0.121 0.000 0.868 432 K CB 0.500 33.103 32.500 0.171 0.000 1.093 432 K HN 0.234 nan 8.250 nan 0.000 0.454 433 M N 3.890 123.410 119.600 -0.134 0.000 2.288 433 M HA 0.364 4.844 4.480 -0.000 0.000 0.334 433 M C -0.348 175.611 176.300 -0.568 0.000 1.150 433 M CA -0.136 54.897 55.300 -0.445 0.000 1.118 433 M CB 1.229 33.442 32.600 -0.646 0.000 1.501 433 M HN 0.419 nan 8.290 nan 0.000 0.462 434 M N 1.901 121.098 119.600 -0.671 0.000 2.311 434 M HA 0.439 4.919 4.480 -0.000 0.000 0.325 434 M C -1.616 174.353 176.300 -0.552 0.000 1.061 434 M CA -0.411 54.591 55.300 -0.496 0.000 0.957 434 M CB 1.668 34.078 32.600 -0.318 0.000 1.646 434 M HN 0.528 nan 8.290 nan 0.000 0.434 435 Y N 0.638 120.885 120.300 -0.089 0.000 2.621 435 Y HA 0.895 5.445 4.550 -0.000 0.000 0.334 435 Y C -0.025 175.849 175.900 -0.043 0.000 1.074 435 Y CA -1.034 57.021 58.100 -0.074 0.000 1.149 435 Y CB 2.093 40.516 38.460 -0.061 0.000 1.302 435 Y HN 0.703 nan 8.280 nan 0.000 0.501 436 A N 1.356 124.280 122.820 0.173 0.000 2.589 436 A HA 0.674 4.994 4.320 -0.000 0.000 0.296 436 A C -3.159 174.461 177.584 0.060 0.000 1.062 436 A CA -1.915 50.172 52.037 0.083 0.000 0.686 436 A CB 1.196 20.226 19.000 0.050 0.000 1.282 436 A HN 0.376 nan 8.150 nan 0.000 0.404 437 P HA 0.182 nan 4.420 nan 0.000 0.266 437 P C -2.368 174.937 177.300 0.008 0.000 1.193 437 P CA -0.500 62.602 63.100 0.005 0.000 0.770 437 P CB 0.052 31.752 31.700 0.000 0.000 0.836 438 P HA 0.145 nan 4.420 nan 0.000 0.214 438 P C 0.340 177.640 177.300 0.000 0.000 1.826 438 P CA -0.034 63.063 63.100 -0.005 0.000 0.977 438 P CB -0.336 31.346 31.700 -0.031 0.000 1.930 439 I N 0.760 121.333 120.570 0.005 0.000 3.492 439 I HA -0.111 4.059 4.170 -0.000 0.000 0.305 439 I C 1.879 178.001 176.117 0.008 0.000 1.256 439 I CA 0.813 62.117 61.300 0.007 0.000 1.244 439 I CB -1.765 36.239 38.000 0.006 0.000 1.001 439 I HN 0.191 nan 8.210 nan 0.000 0.536 440 S N -0.207 115.498 115.700 0.009 0.000 2.436 440 S HA 0.255 4.725 4.470 -0.000 0.000 0.228 440 S C 1.181 175.789 174.600 0.014 0.000 1.014 440 S CA 0.483 58.690 58.200 0.011 0.000 0.950 440 S CB 0.340 63.548 63.200 0.013 0.000 0.784 440 S HN 0.556 nan 8.310 nan 0.000 0.504 441 G N 0.090 108.899 108.800 0.015 0.000 2.292 441 G HA2 0.140 4.100 3.960 -0.000 0.000 0.194 441 G HA3 0.140 4.100 3.960 -0.000 0.000 0.194 441 G C -1.898 173.017 174.900 0.024 0.000 1.329 441 G CA -0.908 44.204 45.100 0.019 0.000 1.100 441 G HN 0.263 nan 8.290 nan 0.000 0.470 442 Q N 1.224 121.042 119.800 0.031 0.000 2.372 442 Q HA 0.501 4.841 4.340 -0.000 0.000 0.259 442 Q C -0.080 175.949 176.000 0.048 0.000 0.993 442 Q CA -0.730 55.097 55.803 0.039 0.000 0.854 442 Q CB 1.480 30.243 28.738 0.042 0.000 1.231 442 Q HN 0.649 nan 8.270 nan 0.000 0.462 443 I N 0.017 120.623 120.570 0.061 0.000 2.336 443 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 443 I C -0.428 175.766 176.117 0.129 0.000 0.991 443 I CA -0.837 60.515 61.300 0.087 0.000 1.227 443 I CB 1.142 39.195 38.000 0.089 0.000 1.366 443 I HN 0.371 nan 8.210 nan 0.000 0.466 444 R N 4.176 124.738 120.500 0.102 0.000 2.536 444 R HA 0.694 5.034 4.340 -0.000 0.000 0.279 444 R C -1.000 175.356 176.300 0.093 0.000 1.001 444 R CA -0.268 55.883 56.100 0.086 0.000 1.027 444 R CB 1.347 31.675 30.300 0.047 0.000 1.096 444 R HN 0.879 nan 8.270 nan 0.000 0.502 445 c N 1.567 120.192 118.600 0.042 0.000 2.832 445 c HA 0.644 5.214 4.570 -0.000 0.000 0.383 445 c C -1.232 172.829 174.090 -0.047 0.000 1.046 445 c CA -0.431 55.900 56.329 0.003 0.000 1.242 445 c CB 0.511 43.003 42.510 -0.030 0.000 1.693 445 c HN 0.886 nan 8.230 nan 0.000 0.497 446 S N 4.796 120.479 115.700 -0.029 0.000 2.561 446 S HA 0.912 5.382 4.470 -0.000 0.000 0.303 446 S C -0.541 174.030 174.600 -0.048 0.000 1.110 446 S CA -0.311 57.861 58.200 -0.046 0.000 1.034 446 S CB 1.692 64.875 63.200 -0.028 0.000 1.010 446 S HN 0.905 nan 8.310 nan 0.000 0.482 447 S N 2.563 118.213 115.700 -0.083 0.000 2.745 447 S HA 0.621 5.091 4.470 -0.000 0.000 0.306 447 S C -1.103 173.448 174.600 -0.082 0.000 1.137 447 S CA -1.081 57.067 58.200 -0.085 0.000 0.900 447 S CB 0.896 64.011 63.200 -0.141 0.000 1.176 447 S HN 0.771 nan 8.310 nan 0.000 0.520 448 N N 1.285 119.944 118.700 -0.068 0.000 2.417 448 N HA 0.454 5.194 4.740 -0.000 0.000 0.274 448 N C -0.954 174.520 175.510 -0.059 0.000 0.987 448 N CA -0.366 52.653 53.050 -0.052 0.000 0.912 448 N CB 0.732 39.202 38.487 -0.028 0.000 1.177 448 N HN 0.495 nan 8.380 nan 0.000 0.490 449 I N 1.597 122.132 120.570 -0.058 0.000 2.581 449 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 449 I C 1.399 177.518 176.117 0.004 0.000 1.129 449 I CA 0.426 61.707 61.300 -0.032 0.000 1.397 449 I CB 0.239 38.248 38.000 0.014 0.000 1.399 449 I HN 0.588 nan 8.210 nan 0.000 0.537 450 T N 1.055 115.615 114.554 0.010 0.000 2.985 450 T HA 0.462 4.812 4.350 -0.000 0.000 0.254 450 T C 0.548 175.264 174.700 0.027 0.000 1.021 450 T CA 0.067 62.178 62.100 0.017 0.000 0.957 450 T CB 0.771 69.652 68.868 0.022 0.000 1.047 450 T HN 0.770 nan 8.240 nan 0.000 0.511 451 G N 1.090 109.916 108.800 0.043 0.000 2.430 451 G HA2 0.562 4.522 3.960 -0.000 0.000 0.300 451 G HA3 0.562 4.522 3.960 -0.000 0.000 0.300 451 G C -2.309 172.644 174.900 0.088 0.000 1.330 451 G CA -0.633 44.499 45.100 0.053 0.000 0.813 451 G HN 0.828 nan 8.290 nan 0.000 0.487 452 L N -2.632 118.654 121.223 0.104 0.000 2.671 452 L HA 0.861 5.201 4.340 -0.000 0.000 0.259 452 L C -1.407 175.547 176.870 0.139 0.000 1.021 452 L CA -1.305 53.622 54.840 0.146 0.000 0.871 452 L CB 1.732 43.925 42.059 0.223 0.000 1.472 452 L HN 0.506 nan 8.230 nan 0.000 0.410 453 L N 2.039 123.348 121.223 0.143 0.000 2.307 453 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 453 L C -0.795 176.144 176.870 0.115 0.000 1.023 453 L CA -0.446 54.473 54.840 0.131 0.000 0.810 453 L CB 1.709 43.844 42.059 0.127 0.000 1.231 453 L HN 0.481 nan 8.230 nan 0.000 0.423 454 L N 2.076 123.387 121.223 0.146 0.000 2.371 454 L HA 0.689 5.029 4.340 -0.000 0.000 0.262 454 L C -0.184 176.798 176.870 0.185 0.000 1.006 454 L CA -0.572 54.374 54.840 0.178 0.000 0.818 454 L CB 2.636 44.861 42.059 0.277 0.000 1.354 454 L HN 0.610 nan 8.230 nan 0.000 0.415 455 T N -1.291 113.359 114.554 0.160 0.000 2.863 455 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 455 T C -0.629 174.122 174.700 0.084 0.000 1.009 455 T CA -0.881 61.291 62.100 0.121 0.000 0.989 455 T CB 2.182 71.082 68.868 0.053 0.000 1.004 455 T HN 0.607 nan 8.240 nan 0.000 0.455 456 R N 1.672 122.170 120.500 -0.003 0.000 2.368 456 R HA 0.370 4.710 4.340 -0.000 0.000 0.302 456 R C -0.919 175.231 176.300 -0.251 0.000 1.002 456 R CA -0.537 55.374 56.100 -0.314 0.000 0.929 456 R CB 0.482 30.527 30.300 -0.425 0.000 1.073 456 R HN 0.655 nan 8.270 nan 0.000 0.464 457 D N 2.317 122.532 120.400 -0.308 0.000 2.443 457 D HA 0.075 4.715 4.640 -0.000 0.000 0.239 457 D C 0.898 177.094 176.300 -0.172 0.000 1.136 457 D CA 0.589 54.472 54.000 -0.195 0.000 0.879 457 D CB 1.431 42.121 40.800 -0.183 0.000 1.195 457 D HN 0.789 nan 8.370 nan 0.000 0.443 458 G N 0.953 109.689 108.800 -0.106 0.000 3.126 458 G HA2 0.168 4.128 3.960 -0.000 0.000 0.224 458 G HA3 0.168 4.128 3.960 -0.000 0.000 0.224 458 G C 1.133 175.993 174.900 -0.065 0.000 1.142 458 G CA 0.023 45.076 45.100 -0.078 0.000 0.759 458 G HN 0.518 nan 8.290 nan 0.000 0.550 459 G N 0.250 109.008 108.800 -0.069 0.000 3.126 459 G HA2 0.016 3.976 3.960 -0.000 0.000 0.224 459 G HA3 0.016 3.976 3.960 -0.000 0.000 0.224 459 G C 0.479 175.345 174.900 -0.058 0.000 1.142 459 G CA -0.410 44.658 45.100 -0.053 0.000 0.759 459 G HN 0.275 nan 8.290 nan 0.000 0.550 460 N N 1.160 119.812 118.700 -0.080 0.000 2.417 460 N HA 0.038 4.778 4.740 -0.000 0.000 0.272 460 N C 1.146 176.620 175.510 -0.061 0.000 1.304 460 N CA 0.138 53.138 53.050 -0.083 0.000 0.906 460 N CB 0.843 39.255 38.487 -0.125 0.000 1.135 460 N HN -0.086 nan 8.380 nan 0.000 0.483 461 S N 2.136 117.809 115.700 -0.046 0.000 2.603 461 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 461 S C 0.416 174.999 174.600 -0.029 0.000 0.967 461 S CA -0.224 57.956 58.200 -0.032 0.000 0.920 461 S CB -0.312 62.873 63.200 -0.025 0.000 0.773 461 S HN 0.609 nan 8.310 nan 0.000 0.529 462 N N 2.547 121.224 118.700 -0.038 0.000 2.439 462 N HA 0.199 4.939 4.740 -0.000 0.000 0.249 462 N C -0.032 175.460 175.510 -0.030 0.000 1.003 462 N CA -0.258 52.773 53.050 -0.031 0.000 0.942 462 N CB 0.401 38.867 38.487 -0.035 0.000 1.115 462 N HN -0.045 nan 8.380 nan 0.000 0.505 463 N N 2.282 120.973 118.700 -0.015 0.000 2.515 463 N HA -0.018 4.722 4.740 -0.000 0.000 0.191 463 N C -0.186 175.326 175.510 0.004 0.000 1.182 463 N CA 0.473 53.520 53.050 -0.005 0.000 0.879 463 N CB 0.410 38.898 38.487 0.002 0.000 0.984 463 N HN 0.679 nan 8.380 nan 0.000 0.453 464 E N -0.641 119.560 120.200 0.001 0.000 2.583 464 E HA 0.109 4.459 4.350 -0.000 0.000 0.213 464 E C -0.250 176.357 176.600 0.012 0.000 0.989 464 E CA -0.250 56.158 56.400 0.014 0.000 0.991 464 E CB 0.674 30.384 29.700 0.018 0.000 1.040 464 E HN 0.150 nan 8.360 nan 0.000 0.481 465 S N -0.191 115.499 115.700 -0.016 0.000 2.618 465 S HA 0.550 5.020 4.470 -0.000 0.000 0.277 465 S C -1.150 173.391 174.600 -0.098 0.000 1.138 465 S CA -0.985 57.193 58.200 -0.036 0.000 0.844 465 S CB 2.183 65.352 63.200 -0.052 0.000 1.127 465 S HN -0.135 nan 8.310 nan 0.000 0.474 466 E N 1.042 121.161 120.200 -0.135 0.000 2.272 466 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 466 E C -1.121 175.215 176.600 -0.440 0.000 0.877 466 E CA -0.437 55.747 56.400 -0.361 0.000 0.755 466 E CB 2.074 31.511 29.700 -0.438 0.000 1.192 466 E HN 0.716 nan 8.360 nan 0.000 0.422 467 I N 2.881 123.076 120.570 -0.625 0.000 2.378 467 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 467 I C -0.687 175.017 176.117 -0.688 0.000 0.992 467 I CA -0.669 60.363 61.300 -0.447 0.000 1.154 467 I CB 0.676 38.530 38.000 -0.243 0.000 1.315 467 I HN 0.275 nan 8.210 nan 0.000 0.448 468 F N 4.978 124.852 119.950 -0.128 0.000 2.532 468 F HA 0.628 5.155 4.527 -0.000 0.000 0.321 468 F C 0.174 176.026 175.800 0.087 0.000 1.089 468 F CA -0.719 57.268 58.000 -0.022 0.000 0.926 468 F CB 1.571 40.574 39.000 0.003 0.000 1.168 468 F HN 0.249 nan 8.300 nan 0.000 0.459 469 R N 2.333 122.946 120.500 0.189 0.000 2.803 469 R HA 0.507 4.847 4.340 -0.000 0.000 0.276 469 R C -2.883 173.374 176.300 -0.070 0.000 0.978 469 R CA -2.130 54.006 56.100 0.060 0.000 0.939 469 R CB 2.049 32.362 30.300 0.022 0.000 1.179 469 R HN 0.277 nan 8.270 nan 0.000 0.472 470 P HA 0.203 nan 4.420 nan 0.000 0.275 470 P C -0.136 177.079 177.300 -0.141 0.000 1.227 470 P CA 0.240 63.048 63.100 -0.487 0.000 0.781 470 P CB 1.161 32.196 31.700 -1.108 0.000 0.906 471 G N 0.861 109.645 108.800 -0.027 0.000 2.539 471 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 471 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 471 G C -0.447 174.492 174.900 0.065 0.000 1.258 471 G CA -0.490 44.642 45.100 0.053 0.000 0.846 471 G HN 0.695 nan 8.290 nan 0.000 0.647 472 G N -1.051 107.796 108.800 0.078 0.000 2.613 472 G HA2 0.705 4.665 3.960 -0.000 0.000 0.303 472 G HA3 0.705 4.665 3.960 -0.000 0.000 0.303 472 G C 1.135 176.061 174.900 0.044 0.000 1.312 472 G CA 0.153 45.292 45.100 0.066 0.000 1.036 472 G HN 1.789 nan 8.290 nan 0.000 0.513 473 G N -1.612 107.204 108.800 0.027 0.000 2.939 473 G HA2 0.302 4.262 3.960 -0.000 0.000 0.210 473 G HA3 0.302 4.262 3.960 -0.000 0.000 0.210 473 G C -0.024 174.876 174.900 -0.000 0.000 1.160 473 G CA 0.556 45.662 45.100 0.009 0.000 0.770 473 G HN 0.621 nan 8.290 nan 0.000 0.543 474 D N -1.760 118.640 120.400 0.001 0.000 2.756 474 D HA 0.336 4.976 4.640 -0.000 0.000 0.226 474 D C 1.227 177.515 176.300 -0.021 0.000 1.186 474 D CA -0.745 53.243 54.000 -0.019 0.000 0.845 474 D CB 1.541 42.315 40.800 -0.042 0.000 1.610 474 D HN -0.146 nan 8.370 nan 0.000 0.465 475 M N 1.814 121.392 119.600 -0.037 0.000 2.149 475 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 475 M C 0.893 177.077 176.300 -0.193 0.000 1.064 475 M CA 1.389 56.664 55.300 -0.042 0.000 1.102 475 M CB 0.266 32.858 32.600 -0.013 0.000 1.369 475 M HN 0.216 nan 8.290 nan 0.000 0.408 476 R N 0.674 120.987 120.500 -0.311 0.000 2.335 476 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 476 R C 0.786 176.976 176.300 -0.183 0.000 0.940 476 R CA 0.289 56.050 56.100 -0.565 0.000 1.086 476 R CB -1.109 28.826 30.300 -0.608 0.000 1.073 476 R HN 0.454 nan 8.270 nan 0.000 0.504 477 D N 1.272 121.641 120.400 -0.052 0.000 2.178 477 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 477 D C 1.569 177.966 176.300 0.161 0.000 0.980 477 D CA 1.039 55.084 54.000 0.075 0.000 0.842 477 D CB -0.033 40.813 40.800 0.076 0.000 0.948 477 D HN 0.340 nan 8.370 nan 0.000 0.472 478 N N 0.362 119.150 118.700 0.146 0.000 2.166 478 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 478 N C 1.709 177.458 175.510 0.399 0.000 1.019 478 N CA 0.907 54.105 53.050 0.247 0.000 0.856 478 N CB -0.877 37.751 38.487 0.235 0.000 0.993 478 N HN 0.256 nan 8.380 nan 0.000 0.426 479 W N 1.702 123.066 121.300 0.107 0.000 2.355 479 W HA 0.121 4.781 4.660 -0.000 0.000 0.309 479 W C 2.594 179.201 176.519 0.146 0.000 1.206 479 W CA 0.344 57.747 57.345 0.096 0.000 1.284 479 W CB -0.819 28.682 29.460 0.068 0.000 1.145 479 W HN 0.156 nan 8.180 nan 0.000 0.502 480 R N 0.548 121.297 120.500 0.416 0.000 2.152 480 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 480 R C 2.274 178.855 176.300 0.468 0.000 1.117 480 R CA 1.776 58.126 56.100 0.417 0.000 0.981 480 R CB -0.890 29.623 30.300 0.355 0.000 0.870 480 R HN 0.190 nan 8.270 nan 0.000 0.451 481 S N 0.368 116.292 115.700 0.374 0.000 2.469 481 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 481 S C 1.585 176.415 174.600 0.383 0.000 0.998 481 S CA 1.246 59.637 58.200 0.318 0.000 0.957 481 S CB 0.162 63.505 63.200 0.238 0.000 0.764 481 S HN 0.194 nan 8.310 nan 0.000 0.514 482 E N -0.060 120.353 120.200 0.355 0.000 2.526 482 E HA 0.412 4.762 4.350 -0.000 0.000 0.208 482 E C 0.853 177.602 176.600 0.247 0.000 0.997 482 E CA 0.042 56.630 56.400 0.313 0.000 0.961 482 E CB 0.193 30.035 29.700 0.237 0.000 1.030 482 E HN 0.564 nan 8.360 nan 0.000 0.483 483 L N 0.536 121.945 121.223 0.311 0.000 2.959 483 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 483 L C 0.816 177.899 176.870 0.355 0.000 1.185 483 L CA -0.143 54.916 54.840 0.365 0.000 0.998 483 L CB 0.041 42.287 42.059 0.312 0.000 1.337 483 L HN 0.243 nan 8.230 nan 0.000 0.555 484 Y N 0.118 120.540 120.300 0.204 0.000 2.509 484 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 484 Y C 1.781 177.728 175.900 0.079 0.000 1.133 484 Y CA 0.378 58.523 58.100 0.076 0.000 1.283 484 Y CB -0.603 37.562 38.460 -0.492 0.000 1.001 484 Y HN 0.144 nan 8.280 nan 0.000 0.555 485 K N -0.817 119.259 120.400 -0.539 0.000 2.446 485 K HA 0.198 4.518 4.320 -0.000 0.000 0.203 485 K C -1.250 175.105 176.600 -0.408 0.000 1.027 485 K CA -0.263 55.724 56.287 -0.499 0.000 1.166 485 K CB -0.247 31.782 32.500 -0.784 0.000 0.869 485 K HN 0.231 nan 8.250 nan 0.000 0.504 486 Y N 1.455 121.874 120.300 0.200 0.000 2.549 486 Y HA 0.463 5.013 4.550 -0.000 0.000 0.339 486 Y C -0.363 175.772 175.900 0.393 0.000 1.053 486 Y CA -1.167 57.111 58.100 0.297 0.000 1.105 486 Y CB 1.927 40.492 38.460 0.175 0.000 1.258 486 Y HN -0.109 nan 8.280 nan 0.000 0.478 487 K N 0.906 121.593 120.400 0.478 0.000 2.575 487 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 487 K C -2.353 174.336 176.600 0.148 0.000 0.953 487 K CA -0.508 55.908 56.287 0.214 0.000 0.840 487 K CB 1.593 34.041 32.500 -0.087 0.000 1.303 487 K HN 0.517 nan 8.250 nan 0.000 0.438 488 V N 4.484 124.460 119.914 0.103 0.000 2.432 488 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 488 V C 0.260 176.408 176.094 0.090 0.000 1.043 488 V CA -0.503 61.863 62.300 0.110 0.000 0.925 488 V CB 0.814 32.674 31.823 0.062 0.000 0.985 488 V HN 0.572 nan 8.190 nan 0.000 0.466 489 V N 2.233 122.244 119.914 0.162 0.000 3.160 489 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 489 V C -0.545 175.759 176.094 0.351 0.000 1.181 489 V CA -1.367 61.044 62.300 0.186 0.000 1.047 489 V CB 2.112 33.987 31.823 0.087 0.000 1.068 489 V HN 0.723 nan 8.190 nan 0.000 0.441 490 K N 1.598 122.161 120.400 0.272 0.000 2.185 490 K HA 0.514 4.834 4.320 -0.000 0.000 0.271 490 K C -0.437 176.168 176.600 0.009 0.000 1.013 490 K CA -0.743 55.613 56.287 0.115 0.000 0.943 490 K CB 0.990 33.516 32.500 0.044 0.000 0.998 490 K HN 0.520 nan 8.250 nan 0.000 0.468 491 I N 3.130 123.646 120.570 -0.090 0.000 2.742 491 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 491 I C 1.062 177.156 176.117 -0.039 0.000 1.186 491 I CA 0.537 61.803 61.300 -0.056 0.000 1.417 491 I CB -0.322 37.625 38.000 -0.090 0.000 1.377 491 I HN 0.691 nan 8.210 nan 0.000 0.556 492 E N 0.000 120.193 120.200 -0.012 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 492 E CB 0.000 29.702 29.700 0.003 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440