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 2wnv_1_D DATA FIRST_RESID 90 DATA SEQUENCE QPRPAFSAIR RNPPMGGNVV IFDTVITNQE EPYQNHSGRF VCTVPGYYYF DATA SEQUENCE TFQVLSQWEI cLSIVSSSRG QVRRSLGFcD TTNKGLFQVV SGGMVLQLQQ DATA SEQUENCE GDQVWVEKDP KKGHIYQGSE ADSVFSGFLI FPSA 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 90 Q HA 0.000 nan 4.340 nan 0.000 0.214 90 Q C 0.000 176.027 176.000 0.045 0.000 1.003 90 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 90 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 91 P HA 0.619 nan 4.420 nan 0.000 0.267 91 P C -0.125 177.217 177.300 0.071 0.000 1.205 91 P CA 0.291 63.433 63.100 0.071 0.000 0.765 91 P CB 0.647 32.396 31.700 0.082 0.000 0.828 92 R N 2.561 123.112 120.500 0.085 0.000 2.772 92 R HA 0.394 4.737 4.340 0.004 0.000 0.358 92 R C -2.713 173.668 176.300 0.136 0.000 1.143 92 R CA -1.239 54.912 56.100 0.086 0.000 1.153 92 R CB -0.710 29.626 30.300 0.060 0.000 1.329 92 R HN 0.466 nan 8.270 nan 0.000 0.615 93 P HA 0.548 nan 4.420 nan 0.000 0.276 93 P C -0.811 176.701 177.300 0.354 0.000 1.253 93 P CA -0.051 63.236 63.100 0.311 0.000 0.766 93 P CB 1.687 33.660 31.700 0.454 0.000 0.845 94 A N 3.825 126.851 122.820 0.344 0.000 2.555 94 A HA 0.738 5.061 4.320 0.004 0.000 0.297 94 A C -1.439 176.340 177.584 0.325 0.000 1.060 94 A CA -0.572 51.645 52.037 0.300 0.000 0.710 94 A CB 0.787 19.882 19.000 0.159 0.000 1.282 94 A HN 0.481 nan 8.150 nan 0.000 0.399 95 F N -0.190 119.803 119.950 0.072 0.000 2.645 95 F HA 0.911 5.440 4.527 0.004 0.000 0.310 95 F C -0.585 175.142 175.800 -0.122 0.000 1.102 95 F CA -0.679 57.317 58.000 -0.006 0.000 0.952 95 F CB 1.607 40.620 39.000 0.022 0.000 1.326 95 F HN 0.452 nan 8.300 nan 0.000 0.456 96 S N 1.208 116.819 115.700 -0.147 0.000 2.548 96 S HA 0.919 5.391 4.470 0.004 0.000 0.276 96 S C -1.208 173.370 174.600 -0.038 0.000 1.129 96 S CA -0.468 57.576 58.200 -0.260 0.000 0.931 96 S CB 1.685 64.782 63.200 -0.172 0.000 1.068 96 S HN 1.135 nan 8.310 nan 0.000 0.480 97 A N 2.436 125.204 122.820 -0.086 0.000 2.515 97 A HA 0.924 5.247 4.320 0.004 0.000 0.298 97 A C -0.732 176.956 177.584 0.173 0.000 1.059 97 A CA -0.841 51.228 52.037 0.053 0.000 0.698 97 A CB 0.931 19.918 19.000 -0.021 0.000 1.289 97 A HN 0.940 nan 8.150 nan 0.000 0.404 98 I N -1.766 118.977 120.570 0.288 0.000 3.170 98 I HA 0.783 4.956 4.170 0.004 0.000 0.312 98 I C -0.422 175.912 176.117 0.362 0.000 1.085 98 I CA -1.314 60.205 61.300 0.364 0.000 0.999 98 I CB 1.953 40.077 38.000 0.206 0.000 1.233 98 I HN 0.589 nan 8.210 nan 0.000 0.467 99 R N 1.580 122.238 120.500 0.263 0.000 2.346 99 R HA 0.544 4.887 4.340 0.004 0.000 0.311 99 R C -0.020 176.329 176.300 0.082 0.000 0.983 99 R CA -0.573 55.590 56.100 0.106 0.000 0.880 99 R CB 1.615 31.900 30.300 -0.024 0.000 1.100 99 R HN 0.633 nan 8.270 nan 0.000 0.453 100 R N 0.997 121.533 120.500 0.059 0.000 3.059 100 R HA 0.180 4.523 4.340 0.004 0.000 0.161 100 R C -0.233 176.077 176.300 0.016 0.000 0.758 100 R CA 0.072 56.198 56.100 0.044 0.000 1.064 100 R CB 0.438 30.776 30.300 0.063 0.000 1.538 100 R HN 0.468 nan 8.270 nan 0.000 0.574 101 N N 1.966 120.679 118.700 0.022 0.000 2.733 101 N HA 0.251 4.993 4.740 0.004 0.000 0.271 101 N C -2.755 172.758 175.510 0.005 0.000 1.720 101 N CA -0.921 52.133 53.050 0.007 0.000 0.803 101 N CB 2.215 40.712 38.487 0.016 0.000 1.208 101 N HN 0.079 nan 8.380 nan 0.000 0.498 102 P HA 0.376 nan 4.420 nan 0.000 0.284 102 P C -2.800 174.483 177.300 -0.029 0.000 1.253 102 P CA -1.443 61.644 63.100 -0.023 0.000 0.800 102 P CB 0.656 32.313 31.700 -0.073 0.000 0.961 103 P HA 0.213 nan 4.420 nan 0.000 0.271 103 P C 0.077 177.352 177.300 -0.041 0.000 1.226 103 P CA 0.540 63.626 63.100 -0.023 0.000 0.765 103 P CB 0.326 32.019 31.700 -0.012 0.000 0.835 104 M N 2.035 121.611 119.600 -0.041 0.000 2.494 104 M HA 0.639 5.121 4.480 0.004 0.000 0.300 104 M C 0.484 176.760 176.300 -0.040 0.000 1.189 104 M CA 0.128 55.399 55.300 -0.047 0.000 0.982 104 M CB 1.403 33.976 32.600 -0.045 0.000 1.534 104 M HN 0.600 nan 8.290 nan 0.000 0.488 105 G N 0.390 109.166 108.800 -0.040 0.000 2.906 105 G HA2 0.369 4.332 3.960 0.004 0.000 0.686 105 G HA3 0.369 4.332 3.960 0.004 0.000 0.686 105 G C -0.390 174.486 174.900 -0.040 0.000 1.170 105 G CA -0.412 44.667 45.100 -0.035 0.000 0.775 105 G HN 1.361 nan 8.290 nan 0.000 0.630 106 G N 0.980 109.760 108.800 -0.033 0.000 2.795 106 G HA2 0.053 4.015 3.960 0.004 0.000 0.664 106 G HA3 0.053 4.015 3.960 0.004 0.000 0.664 106 G C 0.443 175.326 174.900 -0.027 0.000 1.381 106 G CA 0.479 45.559 45.100 -0.034 0.000 0.853 106 G HN 1.563 nan 8.290 nan 0.000 0.545 107 N N -1.163 117.529 118.700 -0.013 0.000 2.254 107 N HA 0.120 4.863 4.740 0.004 0.000 0.190 107 N C 0.885 176.412 175.510 0.028 0.000 1.107 107 N CA 0.521 53.575 53.050 0.007 0.000 0.869 107 N CB 0.746 39.249 38.487 0.026 0.000 0.983 107 N HN 0.500 nan 8.380 nan 0.000 0.487 108 V N 2.118 122.039 119.914 0.012 0.000 2.508 108 V HA 0.080 4.202 4.120 0.004 0.000 0.281 108 V C 0.505 176.595 176.094 -0.007 0.000 1.041 108 V CA -0.395 61.928 62.300 0.039 0.000 1.016 108 V CB 1.331 33.083 31.823 -0.119 0.000 0.984 108 V HN -0.138 nan 8.190 nan 0.000 0.478 109 V N 7.420 127.337 119.914 0.005 0.000 2.405 109 V HA 0.266 4.389 4.120 0.004 0.000 0.264 109 V C 0.276 176.303 176.094 -0.112 0.000 1.048 109 V CA -0.078 62.141 62.300 -0.136 0.000 0.966 109 V CB 0.576 32.264 31.823 -0.224 0.000 1.015 109 V HN 0.608 nan 8.190 nan 0.000 0.477 110 I N 5.814 126.296 120.570 -0.148 0.000 2.352 110 I HA 0.302 4.475 4.170 0.004 0.000 0.290 110 I C -0.478 175.586 176.117 -0.088 0.000 1.036 110 I CA -0.020 61.278 61.300 -0.004 0.000 1.336 110 I CB 0.634 38.629 38.000 -0.008 0.000 1.407 110 I HN 0.425 nan 8.210 nan 0.000 0.497 111 F N 5.239 125.363 119.950 0.291 0.000 2.334 111 F HA 0.144 4.673 4.527 0.003 0.000 0.365 111 F C 1.528 177.517 175.800 0.315 0.000 1.124 111 F CA -0.742 57.431 58.000 0.288 0.000 1.166 111 F CB 0.295 39.491 39.000 0.327 0.000 1.355 111 F HN 0.530 nan 8.300 nan 0.000 0.532 112 D N -0.023 120.552 120.400 0.291 0.000 2.277 112 D HA -0.061 4.581 4.640 0.004 0.000 0.208 112 D C 0.156 176.595 176.300 0.232 0.000 0.962 112 D CA 0.522 54.657 54.000 0.224 0.000 0.865 112 D CB 0.026 40.898 40.800 0.120 0.000 0.939 112 D HN 0.275 nan 8.370 nan 0.000 0.510 113 T N 1.554 116.251 114.554 0.239 0.000 2.770 113 T HA 0.352 4.704 4.350 0.004 0.000 0.297 113 T C -0.185 174.641 174.700 0.210 0.000 0.997 113 T CA -0.562 61.652 62.100 0.191 0.000 0.949 113 T CB 2.274 71.228 68.868 0.144 0.000 0.941 113 T HN -0.148 nan 8.240 nan 0.000 0.457 114 V N 5.762 125.798 119.914 0.203 0.000 2.488 114 V HA 0.159 4.282 4.120 0.004 0.000 0.277 114 V C 0.933 177.109 176.094 0.136 0.000 1.046 114 V CA -0.249 62.170 62.300 0.198 0.000 0.986 114 V CB 0.734 32.688 31.823 0.220 0.000 0.989 114 V HN 0.796 nan 8.190 nan 0.000 0.475 115 I N 3.005 123.642 120.570 0.112 0.000 2.556 115 I HA 0.122 4.295 4.170 0.004 0.000 0.251 115 I C 0.923 177.085 176.117 0.074 0.000 1.105 115 I CA 1.149 62.495 61.300 0.077 0.000 1.436 115 I CB -0.188 37.841 38.000 0.048 0.000 1.139 115 I HN 0.585 nan 8.210 nan 0.000 0.438 116 T N 1.539 116.146 114.554 0.088 0.000 2.933 116 T HA 0.380 4.733 4.350 0.004 0.000 0.305 116 T C -0.368 174.435 174.700 0.172 0.000 1.092 116 T CA -0.405 61.754 62.100 0.097 0.000 1.008 116 T CB 2.380 71.280 68.868 0.054 0.000 1.102 116 T HN -0.023 nan 8.240 nan 0.000 0.469 117 N N 2.006 120.811 118.700 0.176 0.000 2.679 117 N HA 0.116 4.859 4.740 0.004 0.000 0.240 117 N C -1.038 174.577 175.510 0.174 0.000 1.537 117 N CA -0.414 52.773 53.050 0.229 0.000 0.793 117 N CB 0.791 39.410 38.487 0.220 0.000 1.391 117 N HN 0.521 nan 8.380 nan 0.000 0.524 118 Q N 1.422 121.323 119.800 0.168 0.000 2.289 118 Q HA 0.161 4.504 4.340 0.004 0.000 0.273 118 Q C 0.153 176.238 176.000 0.142 0.000 1.029 118 Q CA 1.015 56.896 55.803 0.131 0.000 0.896 118 Q CB 0.258 29.062 28.738 0.111 0.000 1.182 118 Q HN 0.426 nan 8.270 nan 0.000 0.385 119 E N 2.741 123.003 120.200 0.103 0.000 4.028 119 E HA -0.301 4.052 4.350 0.004 0.000 0.343 119 E C -0.785 175.852 176.600 0.062 0.000 0.700 119 E CA 0.729 57.180 56.400 0.084 0.000 1.288 119 E CB -1.150 28.611 29.700 0.102 0.000 1.677 119 E HN 0.966 nan 8.360 nan 0.000 0.424 120 E N -1.424 118.823 120.200 0.078 0.000 2.328 120 E HA -0.224 4.129 4.350 0.004 0.000 0.233 120 E C -1.562 175.031 176.600 -0.012 0.000 1.219 120 E CA 0.634 57.066 56.400 0.053 0.000 0.717 120 E CB -0.764 28.956 29.700 0.033 0.000 1.210 120 E HN 0.455 nan 8.360 nan 0.000 0.381 121 P HA -0.161 nan 4.420 nan 0.000 0.222 121 P C 0.260 177.372 177.300 -0.314 0.000 1.153 121 P CA 1.035 63.988 63.100 -0.244 0.000 0.798 121 P CB 0.046 31.579 31.700 -0.279 0.000 0.796 122 Y N 1.751 121.865 120.300 -0.310 0.000 2.313 122 Y HA 0.297 4.850 4.550 0.004 0.000 0.332 122 Y C 0.136 175.916 175.900 -0.200 0.000 1.071 122 Y CA -0.555 57.304 58.100 -0.402 0.000 1.169 122 Y CB 0.796 38.791 38.460 -0.775 0.000 1.192 122 Y HN -0.148 nan 8.280 nan 0.000 0.487 123 Q N 5.680 124.888 119.800 -0.987 0.000 2.398 123 Q HA 0.141 4.484 4.340 0.004 0.000 0.251 123 Q C 0.577 175.982 176.000 -0.991 0.000 0.999 123 Q CA -0.627 54.722 55.803 -0.757 0.000 0.874 123 Q CB 0.713 29.041 28.738 -0.682 0.000 1.215 123 Q HN 0.814 nan 8.270 nan 0.000 0.470 124 N N 1.993 120.427 118.700 -0.445 0.000 2.453 124 N HA -0.223 4.519 4.740 0.004 0.000 0.183 124 N C 1.144 176.627 175.510 -0.046 0.000 1.041 124 N CA 1.446 54.447 53.050 -0.082 0.000 0.900 124 N CB -0.133 38.469 38.487 0.192 0.000 0.961 124 N HN 0.731 nan 8.380 nan 0.000 0.443 125 H N -0.852 118.157 119.070 -0.101 0.000 2.512 125 H HA 0.219 4.778 4.556 0.005 0.000 0.279 125 H C 1.734 177.009 175.328 -0.088 0.000 0.999 125 H CA 1.201 57.206 56.048 -0.071 0.000 1.283 125 H CB -0.134 29.583 29.762 -0.075 0.000 1.421 125 H HN 0.338 nan 8.280 nan 0.000 0.554 126 S N -1.617 113.711 115.700 -0.620 0.000 2.549 126 S HA 0.319 4.792 4.470 0.004 0.000 0.225 126 S C 1.809 176.255 174.600 -0.256 0.000 1.039 126 S CA 0.090 58.032 58.200 -0.430 0.000 0.942 126 S CB 0.270 63.120 63.200 -0.582 0.000 0.881 126 S HN 0.828 nan 8.310 nan 0.000 0.503 127 G N 1.588 110.259 108.800 -0.214 0.000 2.159 127 G HA2 -0.250 3.713 3.960 0.004 0.000 0.256 127 G HA3 -0.250 3.713 3.960 0.004 0.000 0.256 127 G C -0.023 175.032 174.900 0.258 0.000 0.977 127 G CA 0.013 45.215 45.100 0.171 0.000 0.652 127 G HN 0.611 nan 8.290 nan 0.000 0.531 128 R N -0.526 119.900 120.500 -0.124 0.000 2.346 128 R HA 0.593 4.935 4.340 0.004 0.000 0.311 128 R C -0.289 176.012 176.300 0.002 0.000 0.983 128 R CA -0.832 55.297 56.100 0.049 0.000 0.880 128 R CB 1.153 31.375 30.300 -0.130 0.000 1.100 128 R HN 0.212 nan 8.270 nan 0.000 0.453 129 F N 3.268 123.284 119.950 0.110 0.000 2.396 129 F HA 0.366 4.896 4.527 0.006 0.000 0.343 129 F C -0.605 175.187 175.800 -0.013 0.000 1.104 129 F CA -0.532 57.458 58.000 -0.017 0.000 1.161 129 F CB 0.949 39.990 39.000 0.069 0.000 1.146 129 F HN 0.096 nan 8.300 nan 0.000 0.522 130 V N 6.572 126.008 119.914 -0.796 0.000 2.448 130 V HA 0.187 4.309 4.120 0.004 0.000 0.295 130 V C -0.474 175.093 176.094 -0.878 0.000 1.025 130 V CA -1.087 60.871 62.300 -0.569 0.000 0.859 130 V CB 1.269 32.891 31.823 -0.334 0.000 0.988 130 V HN 1.024 nan 8.190 nan 0.000 0.431 131 C N 4.462 123.519 119.300 -0.404 0.000 2.566 131 C HA 0.392 4.854 4.460 0.004 0.000 0.393 131 C C 1.673 176.604 174.990 -0.099 0.000 1.309 131 C CA 0.433 59.333 59.018 -0.196 0.000 1.801 131 C CB -0.116 27.637 27.740 0.023 0.000 2.493 131 C HN 1.048 nan 8.230 nan 0.000 0.575 132 T N 3.753 118.283 114.554 -0.039 0.000 3.044 132 T HA 0.076 4.429 4.350 0.004 0.000 0.237 132 T C 0.400 175.156 174.700 0.094 0.000 1.001 132 T CA 0.470 62.581 62.100 0.017 0.000 1.160 132 T CB 0.075 68.948 68.868 0.007 0.000 0.889 132 T HN 0.556 nan 8.240 nan 0.000 0.442 133 V N 4.893 124.918 119.914 0.184 0.000 2.368 133 V HA 0.289 4.412 4.120 0.004 0.000 0.266 133 V C -2.451 173.807 176.094 0.273 0.000 1.045 133 V CA -2.127 60.296 62.300 0.205 0.000 0.899 133 V CB 0.629 32.577 31.823 0.208 0.000 1.006 133 V HN 0.217 nan 8.190 nan 0.000 0.470 134 P HA 0.478 nan 4.420 nan 0.000 0.268 134 P C 0.423 177.798 177.300 0.126 0.000 1.205 134 P CA 0.601 63.794 63.100 0.156 0.000 0.771 134 P CB 0.906 32.655 31.700 0.082 0.000 0.858 135 G N 1.158 110.009 108.800 0.085 0.000 2.345 135 G HA2 0.191 4.154 3.960 0.004 0.000 0.285 135 G HA3 0.191 4.154 3.960 0.004 0.000 0.285 135 G C -2.003 172.740 174.900 -0.262 0.000 1.297 135 G CA -0.705 44.313 45.100 -0.136 0.000 0.875 135 G HN 0.235 nan 8.290 nan 0.000 0.506 136 Y N 0.225 120.248 120.300 -0.461 0.000 2.326 136 Y HA 0.682 5.234 4.550 0.003 0.000 0.337 136 Y C -0.222 175.453 175.900 -0.376 0.000 1.023 136 Y CA -0.066 57.812 58.100 -0.371 0.000 1.143 136 Y CB 1.280 39.343 38.460 -0.662 0.000 1.183 136 Y HN 0.461 nan 8.280 nan 0.000 0.485 137 Y N 1.691 121.951 120.300 -0.066 0.000 2.524 137 Y HA 0.374 4.926 4.550 0.003 0.000 0.344 137 Y C -0.950 174.744 175.900 -0.343 0.000 1.012 137 Y CA -1.435 56.502 58.100 -0.273 0.000 1.068 137 Y CB 1.429 39.640 38.460 -0.416 0.000 1.249 137 Y HN 0.493 nan 8.280 nan 0.000 0.468 138 Y N 2.538 122.410 120.300 -0.713 0.000 2.341 138 Y HA 0.604 5.155 4.550 0.002 0.000 0.337 138 Y C -1.714 173.528 175.900 -1.096 0.000 1.014 138 Y CA -1.665 55.966 58.100 -0.783 0.000 1.111 138 Y CB 0.578 38.498 38.460 -0.901 0.000 1.194 138 Y HN 0.452 nan 8.280 nan 0.000 0.462 139 F N 2.896 122.241 119.950 -1.008 0.000 2.551 139 F HA 0.647 5.175 4.527 0.003 0.000 0.316 139 F C 0.067 175.380 175.800 -0.812 0.000 1.089 139 F CA -0.669 56.906 58.000 -0.708 0.000 0.915 139 F CB 2.498 41.326 39.000 -0.287 0.000 1.186 139 F HN 0.380 nan 8.300 nan 0.000 0.456 140 T N 3.061 117.459 114.554 -0.261 0.000 2.889 140 T HA 0.695 5.047 4.350 0.004 0.000 0.315 140 T C -1.794 172.915 174.700 0.015 0.000 1.291 140 T CA -0.556 61.384 62.100 -0.266 0.000 1.028 140 T CB 0.881 69.588 68.868 -0.269 0.000 1.235 140 T HN 0.454 nan 8.240 nan 0.000 0.491 141 F N 1.175 121.091 119.950 -0.056 0.000 2.599 141 F HA 0.898 5.427 4.527 0.003 0.000 0.311 141 F C -1.179 174.599 175.800 -0.036 0.000 1.076 141 F CA -1.150 56.837 58.000 -0.022 0.000 0.937 141 F CB 1.751 40.736 39.000 -0.024 0.000 1.282 141 F HN 0.387 nan 8.300 nan 0.000 0.460 142 Q N 2.045 121.993 119.800 0.247 0.000 2.337 142 Q HA 0.646 4.989 4.340 0.004 0.000 0.260 142 Q C -1.552 174.611 176.000 0.272 0.000 0.982 142 Q CA -0.426 55.484 55.803 0.179 0.000 0.734 142 Q CB 2.501 31.269 28.738 0.051 0.000 1.272 142 Q HN 0.682 nan 8.270 nan 0.000 0.461 143 V N 2.326 122.437 119.914 0.329 0.000 2.604 143 V HA 0.489 4.611 4.120 0.004 0.000 0.305 143 V C -0.947 175.260 176.094 0.188 0.000 1.043 143 V CA -0.954 61.509 62.300 0.272 0.000 0.888 143 V CB 1.942 33.919 31.823 0.258 0.000 0.995 143 V HN 0.607 nan 8.190 nan 0.000 0.429 144 L N 3.920 125.236 121.223 0.154 0.000 2.276 144 L HA 0.727 5.070 4.340 0.004 0.000 0.286 144 L C 0.128 177.120 176.870 0.203 0.000 1.061 144 L CA 0.996 55.916 54.840 0.133 0.000 0.807 144 L CB 1.407 43.493 42.059 0.044 0.000 1.177 144 L HN 0.776 nan 8.230 nan 0.000 0.429 145 S N 2.788 118.629 115.700 0.235 0.000 2.634 145 S HA 0.541 5.014 4.470 0.004 0.000 0.296 145 S C 0.048 174.829 174.600 0.301 0.000 1.104 145 S CA -0.408 57.995 58.200 0.338 0.000 0.920 145 S CB 1.723 65.100 63.200 0.296 0.000 1.111 145 S HN 0.781 nan 8.310 nan 0.000 0.493 146 Q N 0.216 120.186 119.800 0.285 0.000 2.185 146 Q HA 0.257 4.599 4.340 0.004 0.000 0.234 146 Q C -0.328 175.160 176.000 -0.853 0.000 0.819 146 Q CA 0.013 55.592 55.803 -0.374 0.000 0.961 146 Q CB 0.893 29.300 28.738 -0.550 0.000 1.140 146 Q HN 0.790 nan 8.270 nan 0.000 0.492 147 W N 0.658 121.949 121.300 -0.014 0.000 4.478 147 W HA 0.300 4.962 4.660 0.003 0.000 0.466 147 W C -0.099 176.441 176.519 0.036 0.000 3.462 147 W CA -0.433 56.869 57.345 -0.071 0.000 1.151 147 W CB 0.567 29.885 29.460 -0.236 0.000 2.118 147 W HN -0.305 nan 8.180 nan 0.000 0.352 148 E N 0.814 121.220 120.200 0.343 0.000 2.210 148 E HA 0.508 4.861 4.350 0.004 0.000 0.266 148 E C -1.686 175.045 176.600 0.218 0.000 0.883 148 E CA -0.843 55.690 56.400 0.223 0.000 0.761 148 E CB 2.899 32.698 29.700 0.165 0.000 1.156 148 E HN 0.013 nan 8.360 nan 0.000 0.412 149 I N 2.048 122.722 120.570 0.174 0.000 2.607 149 I HA 0.318 4.490 4.170 0.004 0.000 0.290 149 I C -1.774 174.416 176.117 0.122 0.000 1.129 149 I CA -0.452 60.936 61.300 0.148 0.000 1.042 149 I CB 1.365 39.461 38.000 0.159 0.000 1.242 149 I HN 0.623 nan 8.210 nan 0.000 0.421 150 c N 7.410 126.062 118.600 0.088 0.000 2.431 150 c HA 0.738 5.311 4.570 0.004 0.000 0.321 150 c C -0.533 173.581 174.090 0.039 0.000 1.202 150 c CA -0.820 55.558 56.329 0.081 0.000 1.398 150 c CB 0.764 43.307 42.510 0.055 0.000 2.047 150 c HN 0.635 nan 8.230 nan 0.000 0.465 151 L N 2.390 123.647 121.223 0.057 0.000 2.354 151 L HA 0.793 5.136 4.340 0.004 0.000 0.264 151 L C -0.128 176.766 176.870 0.041 0.000 1.008 151 L CA -0.129 54.663 54.840 -0.080 0.000 0.819 151 L CB 2.061 43.863 42.059 -0.429 0.000 1.339 151 L HN 0.620 nan 8.230 nan 0.000 0.420 152 S N 1.461 117.128 115.700 -0.055 0.000 2.547 152 S HA 0.631 5.104 4.470 0.004 0.000 0.281 152 S C -0.860 173.698 174.600 -0.071 0.000 1.118 152 S CA -0.540 57.678 58.200 0.030 0.000 0.947 152 S CB 1.239 64.411 63.200 -0.047 0.000 1.053 152 S HN 0.432 nan 8.310 nan 0.000 0.482 153 I N 4.242 124.843 120.570 0.051 0.000 2.379 153 I HA 0.383 4.555 4.170 0.004 0.000 0.290 153 I C 0.029 175.975 176.117 -0.285 0.000 1.063 153 I CA -0.238 60.987 61.300 -0.124 0.000 1.351 153 I CB 1.177 39.186 38.000 0.015 0.000 1.410 153 I HN 0.341 nan 8.210 nan 0.000 0.505 154 V N 6.295 125.858 119.914 -0.585 0.000 2.960 154 V HA 0.769 4.892 4.120 0.004 0.000 0.315 154 V C -0.177 175.307 176.094 -1.017 0.000 1.087 154 V CA -0.106 61.748 62.300 -0.742 0.000 0.982 154 V CB 2.458 33.801 31.823 -0.799 0.000 1.039 154 V HN 0.852 nan 8.190 nan 0.000 0.437 155 S N 2.985 118.247 115.700 -0.730 0.000 2.704 155 S HA 0.894 5.366 4.470 0.004 0.000 0.296 155 S C -0.612 173.847 174.600 -0.234 0.000 1.138 155 S CA -0.066 57.836 58.200 -0.497 0.000 0.875 155 S CB 1.871 64.918 63.200 -0.255 0.000 1.151 155 S HN 1.766 nan 8.310 nan 0.000 0.500 156 S N -0.076 115.664 115.700 0.067 0.000 2.569 156 S HA 0.818 5.291 4.470 0.004 0.000 0.280 156 S C -0.936 173.718 174.600 0.090 0.000 1.111 156 S CA -0.663 57.632 58.200 0.158 0.000 0.887 156 S CB 1.588 64.990 63.200 0.336 0.000 1.095 156 S HN 0.973 nan 8.310 nan 0.000 0.476 157 S N 0.574 116.312 115.700 0.064 0.000 2.672 157 S HA 0.553 5.025 4.470 0.004 0.000 0.291 157 S C -0.355 174.267 174.600 0.038 0.000 1.145 157 S CA -0.746 57.479 58.200 0.042 0.000 1.013 157 S CB 0.364 63.578 63.200 0.023 0.000 1.017 157 S HN 0.897 nan 8.310 nan 0.000 0.487 158 R N 2.781 123.299 120.500 0.031 0.000 3.641 158 R HA -0.214 4.129 4.340 0.004 0.000 0.286 158 R C 1.085 177.400 176.300 0.025 0.000 1.153 158 R CA 0.830 56.944 56.100 0.022 0.000 0.775 158 R CB -2.184 28.127 30.300 0.017 0.000 1.215 158 R HN 1.410 nan 8.270 nan 0.000 0.474 159 G N -0.786 108.036 108.800 0.037 0.000 2.184 159 G HA2 -0.385 3.577 3.960 0.004 0.000 0.264 159 G HA3 -0.385 3.577 3.960 0.004 0.000 0.264 159 G C 0.056 174.992 174.900 0.060 0.000 0.975 159 G CA 0.670 45.794 45.100 0.039 0.000 0.642 159 G HN 0.475 nan 8.290 nan 0.000 0.536 160 Q N 0.158 119.995 119.800 0.061 0.000 2.279 160 Q HA 0.556 4.899 4.340 0.004 0.000 0.256 160 Q C 0.261 176.315 176.000 0.089 0.000 0.937 160 Q CA -0.495 55.344 55.803 0.061 0.000 0.933 160 Q CB 2.664 31.424 28.738 0.038 0.000 1.189 160 Q HN 0.258 nan 8.270 nan 0.000 0.417 161 V N 4.319 124.298 119.914 0.108 0.000 2.637 161 V HA 0.112 4.234 4.120 0.004 0.000 0.296 161 V C -0.345 175.767 176.094 0.030 0.000 1.046 161 V CA 0.131 62.507 62.300 0.127 0.000 1.066 161 V CB 0.404 32.335 31.823 0.180 0.000 0.968 161 V HN 0.707 nan 8.190 nan 0.000 0.483 162 R N 6.894 127.372 120.500 -0.037 0.000 2.310 162 R HA 0.480 4.823 4.340 0.004 0.000 0.316 162 R C -0.497 175.730 176.300 -0.122 0.000 1.004 162 R CA -0.796 55.263 56.100 -0.069 0.000 0.900 162 R CB 1.089 31.347 30.300 -0.070 0.000 1.152 162 R HN 0.626 nan 8.270 nan 0.000 0.513 163 R N 0.870 121.319 120.500 -0.084 0.000 2.679 163 R HA 0.321 4.663 4.340 0.004 0.000 0.269 163 R C 0.299 176.544 176.300 -0.091 0.000 1.076 163 R CA -0.051 55.992 56.100 -0.095 0.000 1.160 163 R CB 1.331 31.598 30.300 -0.055 0.000 1.054 163 R HN 0.504 nan 8.270 nan 0.000 0.507 164 S N -0.374 115.269 115.700 -0.095 0.000 2.843 164 S HA 0.446 4.919 4.470 0.004 0.000 0.301 164 S C -1.149 173.402 174.600 -0.082 0.000 1.206 164 S CA -0.686 57.467 58.200 -0.077 0.000 0.875 164 S CB 0.416 63.569 63.200 -0.077 0.000 1.248 164 S HN 0.218 nan 8.310 nan 0.000 0.555 165 L N 1.678 122.850 121.223 -0.084 0.000 2.482 165 L HA 0.516 4.859 4.340 0.004 0.000 0.273 165 L C 1.121 177.835 176.870 -0.260 0.000 1.228 165 L CA 1.124 55.847 54.840 -0.196 0.000 0.827 165 L CB 0.027 41.944 42.059 -0.237 0.000 1.099 165 L HN 0.756 nan 8.230 nan 0.000 0.494 166 G N 0.149 108.683 108.800 -0.443 0.000 2.537 166 G HA2 0.740 4.702 3.960 0.004 0.000 0.308 166 G HA3 0.740 4.702 3.960 0.004 0.000 0.308 166 G C -1.710 172.761 174.900 -0.715 0.000 1.237 166 G CA -0.342 44.556 45.100 -0.338 0.000 0.968 166 G HN 0.246 nan 8.290 nan 0.000 0.481 167 F N -0.506 119.530 119.950 0.143 0.000 2.573 167 F HA 0.498 5.029 4.527 0.007 0.000 0.316 167 F C -0.064 175.830 175.800 0.156 0.000 1.148 167 F CA -0.807 57.291 58.000 0.163 0.000 0.940 167 F CB 2.034 41.181 39.000 0.244 0.000 1.214 167 F HN 0.490 nan 8.300 nan 0.000 0.448 168 c N 1.427 120.178 118.600 0.251 0.000 2.707 168 c HA 0.633 5.205 4.570 0.004 0.000 0.313 168 c C -1.048 173.142 174.090 0.167 0.000 1.209 168 c CA -0.824 55.613 56.329 0.180 0.000 1.635 168 c CB 2.166 44.742 42.510 0.110 0.000 2.206 168 c HN 0.777 nan 8.230 nan 0.000 0.485 169 D N 0.831 121.322 120.400 0.151 0.000 2.549 169 D HA 0.367 5.010 4.640 0.004 0.000 0.251 169 D C 0.087 176.456 176.300 0.115 0.000 1.153 169 D CA 0.041 54.115 54.000 0.124 0.000 0.861 169 D CB 1.735 42.609 40.800 0.124 0.000 1.207 169 D HN 0.774 nan 8.370 nan 0.000 0.543 170 T N -0.164 114.447 114.554 0.095 0.000 3.228 170 T HA 0.105 4.458 4.350 0.004 0.000 0.278 170 T C 1.381 176.130 174.700 0.082 0.000 1.014 170 T CA -0.237 61.920 62.100 0.095 0.000 0.904 170 T CB 0.197 69.115 68.868 0.082 0.000 1.110 170 T HN 0.196 nan 8.240 nan 0.000 0.541 171 T N 2.670 117.262 114.554 0.064 0.000 2.653 171 T HA -0.184 4.168 4.350 0.004 0.000 0.268 171 T C 1.129 175.856 174.700 0.046 0.000 1.035 171 T CA 1.652 63.775 62.100 0.039 0.000 1.154 171 T CB -0.684 68.190 68.868 0.010 0.000 0.862 171 T HN 0.762 nan 8.240 nan 0.000 0.441 172 N N -0.192 118.545 118.700 0.063 0.000 2.758 172 N HA -0.189 4.554 4.740 0.004 0.000 0.248 172 N C -0.021 175.574 175.510 0.141 0.000 1.076 172 N CA 0.274 53.432 53.050 0.179 0.000 0.696 172 N CB -0.242 38.372 38.487 0.211 0.000 0.979 172 N HN 0.271 nan 8.380 nan 0.000 0.550 173 K N -0.383 119.938 120.400 -0.131 0.000 2.402 173 K HA 0.167 4.490 4.320 0.004 0.000 0.204 173 K C 1.284 177.592 176.600 -0.487 0.000 1.056 173 K CA 0.816 57.004 56.287 -0.166 0.000 1.069 173 K CB 0.482 32.922 32.500 -0.101 0.000 0.888 173 K HN 0.483 nan 8.250 nan 0.000 0.546 174 G N 1.588 109.674 108.800 -1.190 0.000 2.176 174 G HA2 -0.249 3.713 3.960 0.004 0.000 0.253 174 G HA3 -0.249 3.713 3.960 0.004 0.000 0.253 174 G C 0.035 174.455 174.900 -0.799 0.000 0.979 174 G CA 0.076 44.307 45.100 -1.447 0.000 0.641 174 G HN 0.183 nan 8.290 nan 0.000 0.530 175 L N 0.342 121.224 121.223 -0.570 0.000 2.334 175 L HA 0.636 4.979 4.340 0.004 0.000 0.275 175 L C 0.834 177.517 176.870 -0.313 0.000 1.036 175 L CA -1.332 53.247 54.840 -0.435 0.000 0.807 175 L CB 0.971 42.877 42.059 -0.255 0.000 1.231 175 L HN 0.067 nan 8.230 nan 0.000 0.438 176 F N 2.084 121.926 119.950 -0.179 0.000 2.612 176 F HA 0.007 4.536 4.527 0.003 0.000 0.389 176 F C 0.648 176.391 175.800 -0.095 0.000 1.055 176 F CA 0.058 57.970 58.000 -0.147 0.000 1.232 176 F CB 0.274 39.176 39.000 -0.164 0.000 1.044 176 F HN 0.416 nan 8.300 nan 0.000 0.560 177 Q N 3.141 123.033 119.800 0.153 0.000 2.331 177 Q HA 0.427 4.770 4.340 0.004 0.000 0.272 177 Q C -1.061 175.000 176.000 0.103 0.000 1.062 177 Q CA -0.893 54.967 55.803 0.095 0.000 0.806 177 Q CB 2.653 31.432 28.738 0.068 0.000 1.312 177 Q HN 0.343 nan 8.270 nan 0.000 0.431 178 V N 1.971 121.931 119.914 0.077 0.000 2.350 178 V HA 0.258 4.381 4.120 0.004 0.000 0.276 178 V C 0.075 176.232 176.094 0.106 0.000 1.028 178 V CA -0.684 61.667 62.300 0.084 0.000 0.860 178 V CB 1.533 33.383 31.823 0.044 0.000 0.990 178 V HN 0.558 nan 8.190 nan 0.000 0.453 179 V N 6.240 126.252 119.914 0.164 0.000 2.607 179 V HA 0.759 4.882 4.120 0.004 0.000 0.289 179 V C 0.315 176.540 176.094 0.220 0.000 1.053 179 V CA 0.317 62.744 62.300 0.212 0.000 0.996 179 V CB 1.936 33.929 31.823 0.283 0.000 0.995 179 V HN 1.087 nan 8.190 nan 0.000 0.476 180 S N 4.312 120.031 115.700 0.031 0.000 2.595 180 S HA 1.002 5.475 4.470 0.004 0.000 0.281 180 S C -0.449 173.602 174.600 -0.914 0.000 1.117 180 S CA -0.134 57.839 58.200 -0.378 0.000 0.873 180 S CB 1.968 65.006 63.200 -0.270 0.000 1.108 180 S HN 1.629 nan 8.310 nan 0.000 0.477 181 G N -1.038 106.765 108.800 -1.661 0.000 2.547 181 G HA2 0.763 4.726 3.960 0.004 0.000 0.291 181 G HA3 0.763 4.726 3.960 0.004 0.000 0.291 181 G C -0.596 173.519 174.900 -1.309 0.000 1.471 181 G CA -0.207 43.656 45.100 -2.062 0.000 0.798 181 G HN 1.615 nan 8.290 nan 0.000 0.504 182 G N -0.890 107.417 108.800 -0.822 0.000 2.489 182 G HA2 0.785 4.747 3.960 0.004 0.000 0.291 182 G HA3 0.785 4.747 3.960 0.004 0.000 0.291 182 G C -0.841 173.932 174.900 -0.211 0.000 1.487 182 G CA 0.136 44.945 45.100 -0.485 0.000 0.795 182 G HN 1.789 nan 8.290 nan 0.000 0.513 183 M N -0.766 118.644 119.600 -0.317 0.000 2.790 183 M HA 0.682 5.165 4.480 0.004 0.000 0.272 183 M C -1.600 174.706 176.300 0.010 0.000 1.168 183 M CA -1.057 54.249 55.300 0.011 0.000 0.829 183 M CB 1.659 34.311 32.600 0.087 0.000 1.675 183 M HN 0.410 nan 8.290 nan 0.000 0.505 184 V N 2.559 122.618 119.914 0.240 0.000 2.530 184 V HA 0.480 4.602 4.120 0.004 0.000 0.282 184 V C -0.303 175.913 176.094 0.203 0.000 1.048 184 V CA -0.285 62.166 62.300 0.252 0.000 0.997 184 V CB 1.155 33.134 31.823 0.260 0.000 0.987 184 V HN 0.643 nan 8.190 nan 0.000 0.477 185 L N 4.495 125.854 121.223 0.226 0.000 2.362 185 L HA 0.501 4.844 4.340 0.004 0.000 0.275 185 L C -0.132 176.810 176.870 0.121 0.000 0.998 185 L CA -0.387 54.558 54.840 0.175 0.000 0.820 185 L CB 1.979 44.147 42.059 0.182 0.000 1.270 185 L HN 0.632 nan 8.230 nan 0.000 0.415 186 Q N 3.902 123.677 119.800 -0.041 0.000 2.294 186 Q HA 0.539 4.881 4.340 0.004 0.000 0.257 186 Q C -1.482 174.450 176.000 -0.113 0.000 0.955 186 Q CA -0.281 55.329 55.803 -0.321 0.000 0.936 186 Q CB 0.929 29.324 28.738 -0.571 0.000 1.188 186 Q HN 0.543 nan 8.270 nan 0.000 0.420 187 L N 3.010 124.217 121.223 -0.026 0.000 2.341 187 L HA 0.485 4.828 4.340 0.004 0.000 0.267 187 L C -0.284 176.608 176.870 0.037 0.000 1.009 187 L CA -0.946 53.917 54.840 0.038 0.000 0.819 187 L CB 2.202 44.312 42.059 0.085 0.000 1.323 187 L HN 0.623 nan 8.230 nan 0.000 0.425 188 Q N 0.878 120.697 119.800 0.031 0.000 2.204 188 Q HA 0.270 4.613 4.340 0.004 0.000 0.254 188 Q C -0.703 175.324 176.000 0.045 0.000 0.981 188 Q CA -0.814 55.010 55.803 0.034 0.000 0.897 188 Q CB 1.984 30.734 28.738 0.019 0.000 1.273 188 Q HN 0.452 nan 8.270 nan 0.000 0.464 189 Q N 0.168 119.994 119.800 0.043 0.000 2.262 189 Q HA 0.009 4.352 4.340 0.004 0.000 0.298 189 Q C 0.391 176.399 176.000 0.014 0.000 1.083 189 Q CA 1.407 57.229 55.803 0.032 0.000 0.962 189 Q CB -0.164 28.592 28.738 0.030 0.000 1.104 189 Q HN 0.923 nan 8.270 nan 0.000 0.376 190 G N 3.754 112.552 108.800 -0.004 0.000 2.217 190 G HA2 -0.212 3.751 3.960 0.004 0.000 0.246 190 G HA3 -0.212 3.751 3.960 0.004 0.000 0.246 190 G C -0.401 174.502 174.900 0.005 0.000 0.990 190 G CA 0.058 45.151 45.100 -0.011 0.000 0.627 190 G HN 0.711 nan 8.290 nan 0.000 0.522 191 D N 1.470 121.885 120.400 0.024 0.000 2.423 191 D HA 0.462 5.105 4.640 0.004 0.000 0.238 191 D C 0.848 177.198 176.300 0.083 0.000 1.142 191 D CA 0.634 54.667 54.000 0.054 0.000 0.884 191 D CB 0.559 41.390 40.800 0.051 0.000 1.199 191 D HN 0.558 nan 8.370 nan 0.000 0.438 192 Q N 0.051 119.943 119.800 0.153 0.000 2.348 192 Q HA 0.720 5.062 4.340 0.004 0.000 0.271 192 Q C -1.063 175.126 176.000 0.315 0.000 1.067 192 Q CA -1.072 54.882 55.803 0.252 0.000 0.839 192 Q CB 2.618 31.509 28.738 0.254 0.000 1.354 192 Q HN 0.150 nan 8.270 nan 0.000 0.447 193 V N 1.368 121.503 119.914 0.369 0.000 2.760 193 V HA 0.658 4.781 4.120 0.004 0.000 0.309 193 V C -1.345 174.995 176.094 0.409 0.000 1.077 193 V CA -0.750 61.586 62.300 0.060 0.000 0.910 193 V CB 1.223 32.711 31.823 -0.558 0.000 1.008 193 V HN 0.919 nan 8.190 nan 0.000 0.424 194 W N 2.876 124.180 121.300 0.006 0.000 2.988 194 W HA 0.855 5.520 4.660 0.008 0.000 0.355 194 W C -2.089 174.297 176.519 -0.223 0.000 1.233 194 W CA -1.148 56.202 57.345 0.008 0.000 1.176 194 W CB 1.094 30.574 29.460 0.032 0.000 1.477 194 W HN 0.313 nan 8.180 nan 0.000 0.582 195 V N 1.805 121.623 119.914 -0.161 0.000 2.427 195 V HA 0.407 4.529 4.120 0.004 0.000 0.286 195 V C -0.508 175.579 176.094 -0.011 0.000 1.034 195 V CA -0.540 61.586 62.300 -0.290 0.000 0.893 195 V CB 1.082 32.639 31.823 -0.444 0.000 0.982 195 V HN 0.598 nan 8.190 nan 0.000 0.452 196 E N 4.056 124.205 120.200 -0.084 0.000 2.210 196 E HA 0.509 4.862 4.350 0.004 0.000 0.266 196 E C -0.707 175.865 176.600 -0.046 0.000 0.883 196 E CA -0.869 55.548 56.400 0.028 0.000 0.761 196 E CB 1.557 31.312 29.700 0.093 0.000 1.156 196 E HN 0.770 nan 8.360 nan 0.000 0.412 197 K N 2.771 123.155 120.400 -0.026 0.000 2.098 197 K HA 0.286 4.609 4.320 0.004 0.000 0.261 197 K C -0.357 176.240 176.600 -0.005 0.000 0.987 197 K CA -0.909 55.359 56.287 -0.032 0.000 0.916 197 K CB 1.081 33.559 32.500 -0.036 0.000 1.039 197 K HN 0.258 nan 8.250 nan 0.000 0.455 198 D N 3.050 123.451 120.400 0.002 0.000 2.401 198 D HA 0.042 4.684 4.640 0.004 0.000 0.254 198 D C -1.334 174.976 176.300 0.015 0.000 1.192 198 D CA -2.297 51.710 54.000 0.011 0.000 0.885 198 D CB 1.161 41.973 40.800 0.019 0.000 1.147 198 D HN 0.364 nan 8.370 nan 0.000 0.478 199 P HA -0.153 nan 4.420 nan 0.000 0.219 199 P C 0.764 178.074 177.300 0.015 0.000 1.146 199 P CA 0.996 64.103 63.100 0.011 0.000 0.808 199 P CB 0.412 32.117 31.700 0.007 0.000 0.779 200 K N -0.348 120.062 120.400 0.018 0.000 2.356 200 K HA 0.103 4.426 4.320 0.004 0.000 0.195 200 K C 0.720 177.341 176.600 0.036 0.000 1.037 200 K CA 0.518 56.817 56.287 0.020 0.000 1.014 200 K CB 0.482 32.991 32.500 0.016 0.000 0.815 200 K HN 0.260 nan 8.250 nan 0.000 0.507 201 K N 0.230 120.658 120.400 0.046 0.000 2.752 201 K HA 0.247 4.569 4.320 0.004 0.000 0.199 201 K C -0.055 176.595 176.600 0.082 0.000 1.069 201 K CA -0.235 56.097 56.287 0.074 0.000 1.033 201 K CB 1.519 34.062 32.500 0.072 0.000 1.229 201 K HN 0.016 nan 8.250 nan 0.000 0.572 202 G N 0.802 109.660 108.800 0.097 0.000 4.238 202 G HA2 -0.038 3.925 3.960 0.004 0.000 0.292 202 G HA3 -0.038 3.925 3.960 0.004 0.000 0.292 202 G C -0.423 174.539 174.900 0.104 0.000 1.036 202 G CA -0.137 45.008 45.100 0.074 0.000 0.812 202 G HN 0.503 nan 8.290 nan 0.000 0.489 203 H N 1.051 120.185 119.070 0.107 0.000 2.878 203 H HA 0.352 4.910 4.556 0.004 0.000 0.290 203 H C -0.785 174.632 175.328 0.149 0.000 1.065 203 H CA 0.355 56.498 56.048 0.158 0.000 1.477 203 H CB 0.624 30.560 29.762 0.290 0.000 1.484 203 H HN 0.031 nan 8.280 nan 0.000 0.504 204 I N 6.675 127.000 120.570 -0.407 0.000 2.436 204 I HA 0.020 4.193 4.170 0.004 0.000 0.289 204 I C -0.476 175.417 176.117 -0.373 0.000 1.010 204 I CA -1.079 60.065 61.300 -0.261 0.000 1.098 204 I CB 1.365 39.275 38.000 -0.149 0.000 1.266 204 I HN 0.532 nan 8.210 nan 0.000 0.434 205 Y N 6.423 126.596 120.300 -0.211 0.000 2.712 205 Y HA 0.003 4.556 4.550 0.004 0.000 0.333 205 Y C -0.258 175.632 175.900 -0.016 0.000 1.225 205 Y CA 0.400 58.492 58.100 -0.012 0.000 1.499 205 Y CB 0.407 38.978 38.460 0.185 0.000 1.288 205 Y HN 0.499 nan 8.280 nan 0.000 0.575 206 Q N 4.617 123.973 119.800 -0.740 0.000 2.325 206 Q HA 0.649 4.991 4.340 0.004 0.000 0.270 206 Q C -0.315 175.107 176.000 -0.965 0.000 1.020 206 Q CA -0.252 55.169 55.803 -0.636 0.000 0.785 206 Q CB 1.930 30.492 28.738 -0.293 0.000 1.259 206 Q HN 1.061 nan 8.270 nan 0.000 0.452 207 G N 0.028 108.429 108.800 -0.666 0.000 2.356 207 G HA2 0.002 3.964 3.960 0.004 0.000 0.288 207 G HA3 0.002 3.964 3.960 0.004 0.000 0.288 207 G C -0.136 174.816 174.900 0.086 0.000 1.302 207 G CA -0.066 44.872 45.100 -0.270 0.000 0.887 207 G HN 0.499 nan 8.290 nan 0.000 0.521 208 S N -1.216 114.600 115.700 0.194 0.000 2.535 208 S HA 0.203 4.675 4.470 0.004 0.000 0.214 208 S C 1.310 176.020 174.600 0.183 0.000 0.980 208 S CA 1.076 59.376 58.200 0.166 0.000 0.907 208 S CB 0.427 63.691 63.200 0.107 0.000 0.790 208 S HN 0.585 nan 8.310 nan 0.000 0.510 209 E N 1.445 121.808 120.200 0.271 0.000 2.106 209 E HA 0.221 4.574 4.350 0.004 0.000 0.192 209 E C 0.816 177.369 176.600 -0.078 0.000 0.984 209 E CA 0.956 57.418 56.400 0.104 0.000 0.806 209 E CB 0.100 29.885 29.700 0.142 0.000 0.750 209 E HN 0.703 nan 8.360 nan 0.000 0.458 210 A N 0.256 123.007 122.820 -0.115 0.000 2.581 210 A HA 0.417 4.740 4.320 0.004 0.000 0.290 210 A C -1.702 175.858 177.584 -0.039 0.000 1.119 210 A CA -0.879 51.023 52.037 -0.224 0.000 0.670 210 A CB 1.510 20.144 19.000 -0.610 0.000 1.280 210 A HN -0.071 nan 8.150 nan 0.000 0.425 211 D N 0.130 120.506 120.400 -0.040 0.000 2.419 211 D HA 0.701 5.344 4.640 0.004 0.000 0.234 211 D C -0.883 175.471 176.300 0.090 0.000 1.014 211 D CA -0.118 53.921 54.000 0.065 0.000 0.919 211 D CB 2.210 43.048 40.800 0.064 0.000 1.366 211 D HN 0.350 nan 8.370 nan 0.000 0.490 212 S N 0.200 116.005 115.700 0.175 0.000 2.513 212 S HA 0.613 5.086 4.470 0.004 0.000 0.299 212 S C -0.882 173.939 174.600 0.368 0.000 1.087 212 S CA -0.706 57.652 58.200 0.263 0.000 1.012 212 S CB 2.321 65.695 63.200 0.291 0.000 1.044 212 S HN 0.278 nan 8.310 nan 0.000 0.485 213 V N 3.797 123.899 119.914 0.314 0.000 2.888 213 V HA 0.781 4.903 4.120 0.004 0.000 0.309 213 V C -2.109 173.929 176.094 -0.093 0.000 1.114 213 V CA -0.737 61.637 62.300 0.123 0.000 0.940 213 V CB 1.935 33.788 31.823 0.049 0.000 1.021 213 V HN 0.799 nan 8.190 nan 0.000 0.426 214 F N 5.807 125.340 119.950 -0.694 0.000 2.518 214 F HA 0.873 5.402 4.527 0.004 0.000 0.323 214 F C -0.201 175.274 175.800 -0.541 0.000 1.129 214 F CA -0.448 57.127 58.000 -0.707 0.000 0.920 214 F CB 1.948 40.149 39.000 -1.332 0.000 1.160 214 F HN 0.668 nan 8.300 nan 0.000 0.440 215 S N 3.652 118.952 115.700 -0.666 0.000 2.595 215 S HA 1.009 5.482 4.470 0.004 0.000 0.281 215 S C -0.773 173.098 174.600 -1.215 0.000 1.117 215 S CA -0.388 57.123 58.200 -1.148 0.000 0.873 215 S CB 1.773 64.653 63.200 -0.532 0.000 1.108 215 S HN 1.319 nan 8.310 nan 0.000 0.477 216 G N 0.652 108.573 108.800 -1.465 0.000 2.720 216 G HA2 0.724 4.687 3.960 0.004 0.000 0.295 216 G HA3 0.724 4.687 3.960 0.004 0.000 0.295 216 G C -1.505 173.064 174.900 -0.552 0.000 1.437 216 G CA -0.825 43.603 45.100 -1.119 0.000 0.886 216 G HN 1.400 nan 8.290 nan 0.000 0.509 217 F N -0.421 119.263 119.950 -0.443 0.000 2.678 217 F HA 0.706 5.236 4.527 0.005 0.000 0.308 217 F C -1.172 174.535 175.800 -0.155 0.000 1.118 217 F CA -1.630 56.279 58.000 -0.151 0.000 0.959 217 F CB 1.395 40.313 39.000 -0.137 0.000 1.305 217 F HN 0.542 nan 8.300 nan 0.000 0.443 218 L N 3.433 124.671 121.223 0.024 0.000 2.455 218 L HA 0.373 4.716 4.340 0.004 0.000 0.272 218 L C 0.041 176.862 176.870 -0.082 0.000 1.174 218 L CA 0.278 54.835 54.840 -0.472 0.000 0.869 218 L CB 0.364 42.183 42.059 -0.400 0.000 1.130 218 L HN 0.818 nan 8.230 nan 0.000 0.474 219 I N 4.436 124.915 120.570 -0.152 0.000 2.499 219 I HA 0.118 4.291 4.170 0.004 0.000 0.243 219 I C -0.117 176.093 176.117 0.155 0.000 1.085 219 I CA 0.460 61.803 61.300 0.071 0.000 1.422 219 I CB -0.100 37.954 38.000 0.090 0.000 1.165 219 I HN 0.630 nan 8.210 nan 0.000 0.440 220 F N -0.165 119.770 119.950 -0.024 0.000 2.628 220 F HA 0.661 5.190 4.527 0.003 0.000 0.309 220 F C -3.282 172.540 175.800 0.037 0.000 1.108 220 F CA -2.788 55.213 58.000 0.002 0.000 0.971 220 F CB 0.479 39.486 39.000 0.012 0.000 1.279 220 F HN -0.312 nan 8.300 nan 0.000 0.441 221 P HA 0.330 nan 4.420 nan 0.000 0.274 221 P C -0.023 177.418 177.300 0.234 0.000 1.237 221 P CA 0.545 63.711 63.100 0.109 0.000 0.793 221 P CB 1.736 33.505 31.700 0.115 0.000 0.977 222 S N -0.457 115.330 115.700 0.145 0.000 4.069 222 S HA -0.001 4.471 4.470 0.004 0.000 0.626 222 S C 0.209 174.994 174.600 0.308 0.000 2.000 222 S CA 1.248 59.564 58.200 0.192 0.000 4.174 222 S CB -1.911 61.417 63.200 0.213 0.000 0.210 222 S HN 1.171 nan 8.310 nan 0.000 0.602 223 A N 0.000 123.136 122.820 0.526 0.000 2.254 223 A HA 0.000 4.323 4.320 0.004 0.000 0.244 223 A CA 0.000 nan 52.037 nan 0.000 0.836 223 A CB 0.000 19.003 19.000 0.004 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486