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 1pk6_1_A DATA FIRST_RESID 90 DATA SEQUENCE QPRPAFSAIR RNPPMGGNVV IFDTVITNQE EPYQNHSGRF VCTVPGYYYF DATA SEQUENCE TFQVLSQWEI cLSIVSSSRG QVRRSLGFcD TTNKGLFQVV SGGMVLQLQQ DATA SEQUENCE GDQVWVEKDP KKGHIYQGSE ADSVFSGFLI FPS 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 0.000 176.028 176.000 0.047 0.000 1.003 90 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 90 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 91 P HA 0.216 nan 4.420 nan 0.000 0.271 91 P C -0.898 176.446 177.300 0.074 0.000 1.216 91 P CA -0.219 62.925 63.100 0.074 0.000 0.771 91 P CB 0.594 32.347 31.700 0.089 0.000 0.864 92 R N 2.248 122.801 120.500 0.088 0.000 2.772 92 R HA 0.270 4.608 4.340 -0.002 0.000 0.358 92 R C -2.359 174.025 176.300 0.139 0.000 1.143 92 R CA -1.343 54.809 56.100 0.088 0.000 1.153 92 R CB 0.748 31.085 30.300 0.062 0.000 1.329 92 R HN 0.419 nan 8.270 nan 0.000 0.615 93 P HA 0.172 nan 4.420 nan 0.000 0.271 93 P C -0.935 176.582 177.300 0.363 0.000 1.233 93 P CA 0.074 63.365 63.100 0.319 0.000 0.764 93 P CB 1.481 33.461 31.700 0.467 0.000 0.825 94 A N 3.720 126.754 122.820 0.357 0.000 2.582 94 A HA 0.748 5.066 4.320 -0.002 0.000 0.297 94 A C -1.446 176.346 177.584 0.347 0.000 1.059 94 A CA -0.574 51.655 52.037 0.320 0.000 0.705 94 A CB 0.799 19.901 19.000 0.171 0.000 1.279 94 A HN 0.490 nan 8.150 nan 0.000 0.404 95 F N -0.423 119.579 119.950 0.087 0.000 2.686 95 F HA 0.906 5.432 4.527 -0.002 0.000 0.311 95 F C -0.690 175.044 175.800 -0.109 0.000 1.128 95 F CA -0.667 57.337 58.000 0.006 0.000 0.946 95 F CB 1.442 40.466 39.000 0.039 0.000 1.336 95 F HN 0.541 nan 8.300 nan 0.000 0.457 96 S N 1.109 116.726 115.700 -0.140 0.000 2.566 96 S HA 0.872 5.341 4.470 -0.002 0.000 0.273 96 S C -1.341 173.236 174.600 -0.037 0.000 1.157 96 S CA -0.337 57.705 58.200 -0.264 0.000 0.938 96 S CB 1.578 64.682 63.200 -0.160 0.000 1.087 96 S HN 1.184 nan 8.310 nan 0.000 0.474 97 A N 2.801 125.572 122.820 -0.082 0.000 2.475 97 A HA 0.944 5.263 4.320 -0.002 0.000 0.301 97 A C -0.684 177.006 177.584 0.176 0.000 1.059 97 A CA -0.827 51.243 52.037 0.055 0.000 0.710 97 A CB 0.917 19.865 19.000 -0.087 0.000 1.288 97 A HN 0.948 nan 8.150 nan 0.000 0.408 98 I N -1.653 119.089 120.570 0.286 0.000 3.294 98 I HA 0.765 4.934 4.170 -0.002 0.000 0.311 98 I C -0.448 175.884 176.117 0.358 0.000 1.111 98 I CA -1.334 60.182 61.300 0.361 0.000 0.976 98 I CB 1.868 39.990 38.000 0.204 0.000 1.260 98 I HN 0.568 nan 8.210 nan 0.000 0.474 99 R N 1.269 121.923 120.500 0.257 0.000 2.407 99 R HA 0.606 4.944 4.340 -0.002 0.000 0.303 99 R C -0.327 176.020 176.300 0.078 0.000 0.981 99 R CA -0.590 55.571 56.100 0.102 0.000 0.905 99 R CB 2.327 32.618 30.300 -0.014 0.000 1.099 99 R HN 0.732 nan 8.270 nan 0.000 0.459 100 R N 0.609 121.136 120.500 0.046 0.000 4.897 100 R HA 0.050 4.389 4.340 -0.002 0.000 0.090 100 R C -0.065 176.238 176.300 0.004 0.000 0.661 100 R CA -0.219 55.902 56.100 0.034 0.000 1.205 100 R CB 0.064 30.398 30.300 0.056 0.000 1.492 100 R HN 0.336 nan 8.270 nan 0.000 0.398 101 N N 2.442 121.151 118.700 0.015 0.000 2.886 101 N HA 0.210 4.949 4.740 -0.002 0.000 0.285 101 N C -2.766 172.743 175.510 -0.001 0.000 1.706 101 N CA -1.812 51.239 53.050 0.001 0.000 0.904 101 N CB 1.110 39.605 38.487 0.013 0.000 1.224 101 N HN 0.005 nan 8.380 nan 0.000 0.488 102 P HA 0.374 nan 4.420 nan 0.000 0.284 102 P C -2.802 174.474 177.300 -0.040 0.000 1.253 102 P CA -1.273 61.807 63.100 -0.035 0.000 0.800 102 P CB 0.907 32.558 31.700 -0.082 0.000 0.961 103 P HA 0.206 nan 4.420 nan 0.000 0.276 103 P C -0.134 177.137 177.300 -0.048 0.000 1.253 103 P CA -0.040 63.042 63.100 -0.031 0.000 0.766 103 P CB 0.395 32.084 31.700 -0.018 0.000 0.845 104 M N 1.796 121.367 119.600 -0.049 0.000 2.227 104 M HA 0.572 5.050 4.480 -0.002 0.000 0.316 104 M C 0.943 177.215 176.300 -0.047 0.000 1.144 104 M CA 0.047 55.314 55.300 -0.055 0.000 1.121 104 M CB 0.325 32.894 32.600 -0.052 0.000 1.440 104 M HN 0.719 nan 8.290 nan 0.000 0.473 105 G N 0.179 108.950 108.800 -0.048 0.000 3.014 105 G HA2 0.481 4.440 3.960 -0.002 0.000 0.683 105 G HA3 0.481 4.440 3.960 -0.002 0.000 0.683 105 G C -0.295 174.576 174.900 -0.048 0.000 1.271 105 G CA 0.030 45.105 45.100 -0.042 0.000 0.843 105 G HN 1.330 nan 8.290 nan 0.000 0.612 106 G N 1.144 109.920 108.800 -0.041 0.000 2.795 106 G HA2 0.030 3.989 3.960 -0.002 0.000 0.664 106 G HA3 0.030 3.989 3.960 -0.002 0.000 0.664 106 G C 0.481 175.360 174.900 -0.034 0.000 1.381 106 G CA 0.417 45.492 45.100 -0.041 0.000 0.853 106 G HN 1.493 nan 8.290 nan 0.000 0.545 107 N N -1.114 117.573 118.700 -0.021 0.000 2.353 107 N HA 0.105 4.844 4.740 -0.002 0.000 0.185 107 N C 0.970 176.488 175.510 0.014 0.000 1.098 107 N CA 0.556 53.605 53.050 -0.001 0.000 0.872 107 N CB 0.556 39.055 38.487 0.020 0.000 0.970 107 N HN 0.491 nan 8.380 nan 0.000 0.467 108 V N 1.861 121.769 119.914 -0.009 0.000 2.555 108 V HA 0.095 4.214 4.120 -0.002 0.000 0.286 108 V C 0.380 176.461 176.094 -0.021 0.000 1.044 108 V CA -0.437 61.869 62.300 0.010 0.000 1.026 108 V CB 1.624 33.361 31.823 -0.143 0.000 0.981 108 V HN -0.150 nan 8.190 nan 0.000 0.480 109 V N 7.239 127.155 119.914 0.002 0.000 2.368 109 V HA 0.341 4.459 4.120 -0.002 0.000 0.266 109 V C 0.150 176.185 176.094 -0.098 0.000 1.045 109 V CA -0.179 62.045 62.300 -0.127 0.000 0.899 109 V CB 0.862 32.571 31.823 -0.191 0.000 1.006 109 V HN 0.602 nan 8.190 nan 0.000 0.470 110 I N 5.658 126.131 120.570 -0.162 0.000 2.304 110 I HA 0.343 4.511 4.170 -0.002 0.000 0.291 110 I C -0.596 175.469 176.117 -0.088 0.000 1.018 110 I CA -0.104 61.190 61.300 -0.010 0.000 1.260 110 I CB 0.855 38.845 38.000 -0.016 0.000 1.390 110 I HN 0.437 nan 8.210 nan 0.000 0.475 111 F N 5.283 125.428 119.950 0.325 0.000 2.351 111 F HA 0.133 4.659 4.527 -0.002 0.000 0.362 111 F C 1.620 177.629 175.800 0.349 0.000 1.131 111 F CA -0.769 57.417 58.000 0.310 0.000 1.187 111 F CB 0.192 39.396 39.000 0.340 0.000 1.434 111 F HN 0.538 nan 8.300 nan 0.000 0.553 112 D N -0.060 120.515 120.400 0.292 0.000 2.219 112 D HA -0.099 4.540 4.640 -0.002 0.000 0.205 112 D C 0.142 176.582 176.300 0.232 0.000 0.970 112 D CA 0.689 54.825 54.000 0.227 0.000 0.851 112 D CB -0.059 40.812 40.800 0.118 0.000 0.943 112 D HN 0.272 nan 8.370 nan 0.000 0.488 113 T N 1.698 116.394 114.554 0.237 0.000 2.770 113 T HA 0.365 4.713 4.350 -0.002 0.000 0.297 113 T C -0.096 174.730 174.700 0.209 0.000 0.997 113 T CA -0.629 61.586 62.100 0.192 0.000 0.949 113 T CB 2.142 71.096 68.868 0.142 0.000 0.941 113 T HN -0.127 nan 8.240 nan 0.000 0.457 114 V N 5.543 125.579 119.914 0.204 0.000 2.555 114 V HA 0.153 4.272 4.120 -0.002 0.000 0.286 114 V C 0.849 177.023 176.094 0.134 0.000 1.044 114 V CA -0.239 62.177 62.300 0.193 0.000 1.026 114 V CB 0.712 32.661 31.823 0.210 0.000 0.981 114 V HN 0.787 nan 8.190 nan 0.000 0.480 115 I N 2.758 123.395 120.570 0.111 0.000 3.039 115 I HA 0.155 4.324 4.170 -0.002 0.000 0.270 115 I C 0.884 177.045 176.117 0.074 0.000 1.150 115 I CA 1.066 62.412 61.300 0.076 0.000 1.448 115 I CB 0.099 38.129 38.000 0.049 0.000 1.197 115 I HN 0.613 nan 8.210 nan 0.000 0.450 116 T N 1.493 116.101 114.554 0.090 0.000 2.933 116 T HA 0.382 4.730 4.350 -0.002 0.000 0.305 116 T C -0.425 174.379 174.700 0.174 0.000 1.092 116 T CA -0.426 61.733 62.100 0.099 0.000 1.008 116 T CB 2.361 71.262 68.868 0.056 0.000 1.102 116 T HN -0.041 nan 8.240 nan 0.000 0.469 117 N N 2.021 120.826 118.700 0.174 0.000 2.725 117 N HA 0.113 4.852 4.740 -0.002 0.000 0.225 117 N C -1.085 174.526 175.510 0.168 0.000 1.465 117 N CA -0.408 52.776 53.050 0.223 0.000 0.830 117 N CB 0.793 39.404 38.487 0.207 0.000 1.460 117 N HN 0.478 nan 8.380 nan 0.000 0.538 118 Q N 1.426 121.325 119.800 0.165 0.000 2.262 118 Q HA 0.155 4.494 4.340 -0.002 0.000 0.272 118 Q C -0.084 175.998 176.000 0.138 0.000 1.076 118 Q CA 1.116 56.996 55.803 0.128 0.000 0.905 118 Q CB 0.089 28.895 28.738 0.114 0.000 1.182 118 Q HN 0.449 nan 8.270 nan 0.000 0.390 119 E N 2.911 123.169 120.200 0.097 0.000 3.547 119 E HA -0.259 4.090 4.350 -0.002 0.000 0.309 119 E C -0.892 175.738 176.600 0.050 0.000 0.855 119 E CA 0.649 57.094 56.400 0.074 0.000 1.122 119 E CB -1.061 28.693 29.700 0.090 0.000 1.569 119 E HN 0.941 nan 8.360 nan 0.000 0.429 120 E N -2.277 117.961 120.200 0.063 0.000 2.165 120 E HA -0.242 4.107 4.350 -0.002 0.000 0.203 120 E C -1.831 174.743 176.600 -0.042 0.000 1.335 120 E CA 0.429 56.850 56.400 0.035 0.000 0.708 120 E CB -0.595 29.116 29.700 0.019 0.000 1.105 120 E HN 0.389 nan 8.360 nan 0.000 0.346 121 P HA -0.148 nan 4.420 nan 0.000 0.217 121 P C 0.180 177.244 177.300 -0.394 0.000 1.151 121 P CA 1.023 63.922 63.100 -0.335 0.000 0.828 121 P CB 0.112 31.598 31.700 -0.355 0.000 0.788 122 Y N 1.478 121.551 120.300 -0.380 0.000 2.336 122 Y HA 0.205 4.754 4.550 -0.002 0.000 0.335 122 Y C 0.198 175.969 175.900 -0.215 0.000 1.046 122 Y CA -0.474 57.365 58.100 -0.434 0.000 1.198 122 Y CB 0.337 38.333 38.460 -0.774 0.000 1.182 122 Y HN -0.078 nan 8.280 nan 0.000 0.502 123 Q N 5.447 124.732 119.800 -0.859 0.000 2.390 123 Q HA 0.122 4.461 4.340 -0.002 0.000 0.249 123 Q C 0.523 175.975 176.000 -0.914 0.000 0.996 123 Q CA -0.524 54.880 55.803 -0.666 0.000 0.899 123 Q CB 0.586 28.943 28.738 -0.635 0.000 1.216 123 Q HN 0.809 nan 8.270 nan 0.000 0.465 124 N N 1.321 119.777 118.700 -0.407 0.000 2.453 124 N HA -0.240 4.498 4.740 -0.002 0.000 0.183 124 N C 1.231 176.703 175.510 -0.063 0.000 1.041 124 N CA 1.539 54.535 53.050 -0.090 0.000 0.900 124 N CB -0.239 38.354 38.487 0.177 0.000 0.961 124 N HN 0.704 nan 8.380 nan 0.000 0.443 125 H N -1.597 117.404 119.070 -0.114 0.000 2.512 125 H HA 0.262 4.817 4.556 -0.002 0.000 0.279 125 H C 1.458 176.724 175.328 -0.102 0.000 0.999 125 H CA 1.091 57.090 56.048 -0.082 0.000 1.283 125 H CB -0.214 29.499 29.762 -0.082 0.000 1.421 125 H HN 0.304 nan 8.280 nan 0.000 0.554 126 S N -1.599 113.654 115.700 -0.745 0.000 2.559 126 S HA 0.315 4.783 4.470 -0.002 0.000 0.226 126 S C 1.763 176.183 174.600 -0.300 0.000 1.030 126 S CA 0.084 57.985 58.200 -0.499 0.000 0.956 126 S CB 0.157 62.966 63.200 -0.651 0.000 0.900 126 S HN 0.861 nan 8.310 nan 0.000 0.510 127 G N 1.638 110.274 108.800 -0.273 0.000 2.148 127 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.254 127 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.254 127 G C -0.034 175.015 174.900 0.248 0.000 0.981 127 G CA 0.083 45.264 45.100 0.136 0.000 0.670 127 G HN 0.631 nan 8.290 nan 0.000 0.528 128 R N -0.737 119.680 120.500 -0.139 0.000 2.460 128 R HA 0.640 4.978 4.340 -0.002 0.000 0.303 128 R C -0.464 175.833 176.300 -0.005 0.000 0.968 128 R CA -0.855 55.286 56.100 0.068 0.000 0.889 128 R CB 1.378 31.626 30.300 -0.087 0.000 1.123 128 R HN 0.193 nan 8.270 nan 0.000 0.455 129 F N 2.598 122.595 119.950 0.077 0.000 2.399 129 F HA 0.459 4.985 4.527 -0.002 0.000 0.334 129 F C -0.740 175.043 175.800 -0.029 0.000 1.097 129 F CA -0.625 57.347 58.000 -0.047 0.000 1.076 129 F CB 1.160 40.181 39.000 0.035 0.000 1.162 129 F HN 0.098 nan 8.300 nan 0.000 0.495 130 V N 6.012 125.446 119.914 -0.800 0.000 2.444 130 V HA 0.198 4.316 4.120 -0.002 0.000 0.294 130 V C -0.529 175.090 176.094 -0.792 0.000 1.022 130 V CA -1.132 60.855 62.300 -0.522 0.000 0.850 130 V CB 1.190 32.821 31.823 -0.319 0.000 0.992 130 V HN 1.039 nan 8.190 nan 0.000 0.426 131 C N 4.297 123.382 119.300 -0.359 0.000 2.576 131 C HA 0.437 4.896 4.460 -0.002 0.000 0.401 131 C C 1.632 176.569 174.990 -0.089 0.000 1.314 131 C CA 0.611 59.522 59.018 -0.179 0.000 1.855 131 C CB 0.068 27.818 27.740 0.017 0.000 2.537 131 C HN 1.046 nan 8.230 nan 0.000 0.578 132 T N 3.620 118.160 114.554 -0.024 0.000 3.087 132 T HA 0.092 4.441 4.350 -0.002 0.000 0.237 132 T C 0.331 175.089 174.700 0.097 0.000 0.990 132 T CA 0.349 62.461 62.100 0.019 0.000 1.160 132 T CB 0.056 68.930 68.868 0.010 0.000 0.923 132 T HN 0.537 nan 8.240 nan 0.000 0.442 133 V N 4.820 124.847 119.914 0.188 0.000 2.389 133 V HA 0.281 4.400 4.120 -0.002 0.000 0.264 133 V C -2.414 173.855 176.094 0.293 0.000 1.049 133 V CA -1.968 60.463 62.300 0.219 0.000 0.932 133 V CB 0.776 32.734 31.823 0.225 0.000 1.011 133 V HN 0.219 nan 8.190 nan 0.000 0.475 134 P HA 0.447 nan 4.420 nan 0.000 0.268 134 P C 0.396 177.788 177.300 0.154 0.000 1.205 134 P CA 0.690 63.893 63.100 0.171 0.000 0.771 134 P CB 0.823 32.584 31.700 0.103 0.000 0.858 135 G N 1.387 110.253 108.800 0.111 0.000 2.345 135 G HA2 0.172 4.131 3.960 -0.002 0.000 0.285 135 G HA3 0.172 4.131 3.960 -0.002 0.000 0.285 135 G C -2.020 172.732 174.900 -0.248 0.000 1.297 135 G CA -0.700 44.356 45.100 -0.073 0.000 0.875 135 G HN 0.205 nan 8.290 nan 0.000 0.506 136 Y N 0.275 120.285 120.300 -0.484 0.000 2.341 136 Y HA 0.689 5.238 4.550 -0.002 0.000 0.340 136 Y C -0.181 175.457 175.900 -0.438 0.000 0.997 136 Y CA -0.132 57.711 58.100 -0.429 0.000 1.149 136 Y CB 1.227 39.216 38.460 -0.784 0.000 1.171 136 Y HN 0.466 nan 8.280 nan 0.000 0.494 137 Y N 1.745 121.973 120.300 -0.120 0.000 2.524 137 Y HA 0.407 4.956 4.550 -0.002 0.000 0.344 137 Y C -0.957 174.713 175.900 -0.383 0.000 1.012 137 Y CA -1.499 56.412 58.100 -0.314 0.000 1.068 137 Y CB 1.442 39.610 38.460 -0.486 0.000 1.249 137 Y HN 0.488 nan 8.280 nan 0.000 0.468 138 Y N 2.299 122.151 120.300 -0.746 0.000 2.352 138 Y HA 0.640 5.189 4.550 -0.002 0.000 0.339 138 Y C -1.848 173.420 175.900 -1.054 0.000 0.992 138 Y CA -1.957 55.696 58.100 -0.746 0.000 1.100 138 Y CB 0.690 38.649 38.460 -0.836 0.000 1.192 138 Y HN 0.462 nan 8.280 nan 0.000 0.458 139 F N 2.913 122.239 119.950 -1.040 0.000 2.551 139 F HA 0.664 5.190 4.527 -0.002 0.000 0.316 139 F C 0.055 175.358 175.800 -0.828 0.000 1.089 139 F CA -0.690 56.878 58.000 -0.720 0.000 0.915 139 F CB 2.532 41.359 39.000 -0.287 0.000 1.186 139 F HN 0.404 nan 8.300 nan 0.000 0.456 140 T N 2.979 117.378 114.554 -0.258 0.000 2.889 140 T HA 0.705 5.054 4.350 -0.002 0.000 0.315 140 T C -1.842 172.870 174.700 0.021 0.000 1.291 140 T CA -0.562 61.385 62.100 -0.255 0.000 1.028 140 T CB 0.915 69.620 68.868 -0.272 0.000 1.235 140 T HN 0.478 nan 8.240 nan 0.000 0.491 141 F N 1.207 121.098 119.950 -0.098 0.000 2.599 141 F HA 0.891 5.417 4.527 -0.002 0.000 0.311 141 F C -1.248 174.516 175.800 -0.060 0.000 1.076 141 F CA -1.106 56.855 58.000 -0.066 0.000 0.937 141 F CB 1.811 40.754 39.000 -0.094 0.000 1.282 141 F HN 0.386 nan 8.300 nan 0.000 0.460 142 Q N 2.224 122.153 119.800 0.215 0.000 2.414 142 Q HA 0.614 4.953 4.340 -0.002 0.000 0.256 142 Q C -1.497 174.659 176.000 0.260 0.000 0.974 142 Q CA -0.399 55.490 55.803 0.144 0.000 0.723 142 Q CB 2.395 31.156 28.738 0.039 0.000 1.281 142 Q HN 0.690 nan 8.270 nan 0.000 0.470 143 V N 2.393 122.504 119.914 0.329 0.000 2.513 143 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 143 V C -0.730 175.477 176.094 0.189 0.000 1.035 143 V CA -0.968 61.499 62.300 0.279 0.000 0.889 143 V CB 1.782 33.773 31.823 0.280 0.000 0.988 143 V HN 0.610 nan 8.190 nan 0.000 0.440 144 L N 4.121 125.436 121.223 0.152 0.000 2.292 144 L HA 0.734 5.073 4.340 -0.002 0.000 0.284 144 L C 0.083 177.083 176.870 0.217 0.000 1.065 144 L CA 1.030 55.943 54.840 0.121 0.000 0.806 144 L CB 1.422 43.484 42.059 0.005 0.000 1.175 144 L HN 0.772 nan 8.230 nan 0.000 0.431 145 S N 2.762 118.614 115.700 0.253 0.000 2.588 145 S HA 0.507 4.976 4.470 -0.002 0.000 0.275 145 S C -0.094 174.677 174.600 0.286 0.000 1.130 145 S CA -0.441 57.986 58.200 0.378 0.000 0.855 145 S CB 1.755 65.156 63.200 0.335 0.000 1.116 145 S HN 0.782 nan 8.310 nan 0.000 0.472 146 Q N 0.684 120.594 119.800 0.184 0.000 2.214 146 Q HA 0.249 4.587 4.340 -0.002 0.000 0.229 146 Q C -0.207 175.252 176.000 -0.902 0.000 0.835 146 Q CA 0.117 55.666 55.803 -0.423 0.000 0.953 146 Q CB 0.806 29.192 28.738 -0.587 0.000 1.131 146 Q HN 0.809 nan 8.270 nan 0.000 0.501 147 W N 0.510 121.737 121.300 -0.123 0.000 4.478 147 W HA 0.323 4.982 4.660 -0.002 0.000 0.172 147 W C 0.090 176.610 176.519 0.002 0.000 3.403 147 W CA -0.309 56.964 57.345 -0.119 0.000 1.298 147 W CB 0.605 29.910 29.460 -0.258 0.000 2.082 147 W HN -0.304 nan 8.180 nan 0.000 0.376 148 E N 1.166 121.571 120.200 0.342 0.000 2.241 148 E HA 0.505 4.853 4.350 -0.002 0.000 0.263 148 E C -1.603 175.131 176.600 0.224 0.000 0.882 148 E CA -0.531 56.005 56.400 0.227 0.000 0.769 148 E CB 2.544 32.349 29.700 0.175 0.000 1.185 148 E HN 0.106 nan 8.360 nan 0.000 0.415 149 I N 2.361 123.043 120.570 0.187 0.000 2.656 149 I HA 0.457 4.626 4.170 -0.002 0.000 0.292 149 I C -1.646 174.555 176.117 0.140 0.000 1.144 149 I CA -0.559 60.842 61.300 0.168 0.000 1.038 149 I CB 1.379 39.493 38.000 0.190 0.000 1.244 149 I HN 0.592 nan 8.210 nan 0.000 0.420 150 c N 7.496 126.160 118.600 0.107 0.000 2.446 150 c HA 0.658 5.227 4.570 -0.002 0.000 0.329 150 c C -0.517 173.610 174.090 0.063 0.000 1.166 150 c CA -0.574 55.815 56.329 0.099 0.000 1.341 150 c CB 1.095 43.644 42.510 0.065 0.000 1.970 150 c HN 0.562 nan 8.230 nan 0.000 0.452 151 L N 2.505 123.782 121.223 0.089 0.000 2.354 151 L HA 0.808 5.147 4.340 -0.002 0.000 0.264 151 L C -0.128 176.770 176.870 0.046 0.000 1.008 151 L CA -0.131 54.682 54.840 -0.045 0.000 0.819 151 L CB 2.075 43.932 42.059 -0.338 0.000 1.339 151 L HN 0.612 nan 8.230 nan 0.000 0.420 152 S N 1.410 117.067 115.700 -0.071 0.000 2.541 152 S HA 0.646 5.115 4.470 -0.002 0.000 0.280 152 S C -0.956 173.582 174.600 -0.103 0.000 1.112 152 S CA -0.530 57.676 58.200 0.010 0.000 0.925 152 S CB 1.390 64.562 63.200 -0.046 0.000 1.067 152 S HN 0.440 nan 8.310 nan 0.000 0.479 153 I N 4.208 124.780 120.570 0.003 0.000 2.312 153 I HA 0.366 4.535 4.170 -0.002 0.000 0.291 153 I C -0.449 175.482 176.117 -0.310 0.000 1.031 153 I CA -0.415 60.789 61.300 -0.159 0.000 1.293 153 I CB 1.248 39.240 38.000 -0.014 0.000 1.403 153 I HN 0.304 nan 8.210 nan 0.000 0.484 154 V N 5.265 124.812 119.914 -0.612 0.000 2.769 154 V HA 0.649 4.768 4.120 -0.002 0.000 0.312 154 V C 0.084 175.524 176.094 -1.090 0.000 1.058 154 V CA -0.439 61.367 62.300 -0.823 0.000 0.952 154 V CB 1.963 33.156 31.823 -1.050 0.000 1.019 154 V HN 0.857 nan 8.190 nan 0.000 0.445 155 S N 1.295 116.505 115.700 -0.817 0.000 2.697 155 S HA 0.913 5.382 4.470 -0.002 0.000 0.289 155 S C -0.661 173.747 174.600 -0.320 0.000 1.149 155 S CA -0.227 57.621 58.200 -0.587 0.000 0.850 155 S CB 2.156 65.173 63.200 -0.305 0.000 1.151 155 S HN 1.373 nan 8.310 nan 0.000 0.491 156 S N -0.087 115.611 115.700 -0.003 0.000 2.546 156 S HA 0.816 5.285 4.470 -0.002 0.000 0.274 156 S C -0.998 173.650 174.600 0.079 0.000 1.121 156 S CA -0.615 57.663 58.200 0.130 0.000 0.887 156 S CB 1.510 64.915 63.200 0.341 0.000 1.094 156 S HN 1.258 nan 8.310 nan 0.000 0.474 157 S N 0.900 116.634 115.700 0.056 0.000 2.619 157 S HA 0.566 5.034 4.470 -0.002 0.000 0.280 157 S C -0.378 174.243 174.600 0.035 0.000 1.150 157 S CA -0.688 57.534 58.200 0.037 0.000 0.978 157 S CB 0.457 63.668 63.200 0.018 0.000 1.041 157 S HN 0.950 nan 8.310 nan 0.000 0.485 158 R N 2.938 123.456 120.500 0.031 0.000 3.525 158 R HA -0.202 4.136 4.340 -0.002 0.000 0.276 158 R C 1.135 177.451 176.300 0.027 0.000 1.116 158 R CA 0.906 57.020 56.100 0.024 0.000 0.745 158 R CB -2.124 28.187 30.300 0.019 0.000 1.185 158 R HN 1.584 nan 8.270 nan 0.000 0.454 159 G N -1.209 107.614 108.800 0.038 0.000 2.212 159 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.266 159 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.266 159 G C -0.008 174.926 174.900 0.056 0.000 0.978 159 G CA 0.561 45.686 45.100 0.041 0.000 0.632 159 G HN 0.321 nan 8.290 nan 0.000 0.537 160 Q N 0.800 120.632 119.800 0.053 0.000 2.314 160 Q HA 0.500 4.838 4.340 -0.002 0.000 0.257 160 Q C 0.508 176.550 176.000 0.070 0.000 0.975 160 Q CA -0.323 55.510 55.803 0.051 0.000 0.933 160 Q CB 1.760 30.516 28.738 0.031 0.000 1.195 160 Q HN 0.277 nan 8.270 nan 0.000 0.426 161 V N 4.280 124.248 119.914 0.090 0.000 2.572 161 V HA 0.107 4.226 4.120 -0.002 0.000 0.291 161 V C 0.632 176.737 176.094 0.018 0.000 1.039 161 V CA 0.017 62.380 62.300 0.104 0.000 1.055 161 V CB 0.157 32.073 31.823 0.155 0.000 0.969 161 V HN 0.559 nan 8.190 nan 0.000 0.482 162 R N 5.124 125.595 120.500 -0.049 0.000 2.310 162 R HA 0.449 4.787 4.340 -0.002 0.000 0.316 162 R C -0.462 175.761 176.300 -0.128 0.000 1.004 162 R CA -0.846 55.209 56.100 -0.076 0.000 0.900 162 R CB 1.243 31.495 30.300 -0.079 0.000 1.152 162 R HN 0.564 nan 8.270 nan 0.000 0.513 163 R N 0.961 121.409 120.500 -0.088 0.000 2.641 163 R HA 0.244 4.583 4.340 -0.002 0.000 0.269 163 R C 0.269 176.512 176.300 -0.096 0.000 1.074 163 R CA 0.025 56.066 56.100 -0.099 0.000 1.133 163 R CB 1.356 31.622 30.300 -0.056 0.000 1.029 163 R HN 0.495 nan 8.270 nan 0.000 0.488 164 S N 0.193 115.832 115.700 -0.103 0.000 3.359 164 S HA 0.446 4.915 4.470 -0.002 0.000 0.323 164 S C -0.921 173.630 174.600 -0.081 0.000 1.143 164 S CA -0.655 57.498 58.200 -0.079 0.000 0.989 164 S CB 0.347 63.502 63.200 -0.076 0.000 1.375 164 S HN 0.232 nan 8.310 nan 0.000 0.728 165 L N 1.713 122.891 121.223 -0.076 0.000 2.483 165 L HA 0.456 4.794 4.340 -0.002 0.000 0.275 165 L C 1.046 177.760 176.870 -0.260 0.000 1.220 165 L CA 1.117 55.844 54.840 -0.188 0.000 0.833 165 L CB -0.097 41.843 42.059 -0.198 0.000 1.102 165 L HN 0.729 nan 8.230 nan 0.000 0.490 166 G N 0.819 109.342 108.800 -0.462 0.000 2.498 166 G HA2 0.721 4.679 3.960 -0.002 0.000 0.312 166 G HA3 0.721 4.679 3.960 -0.002 0.000 0.312 166 G C -1.657 172.806 174.900 -0.729 0.000 1.230 166 G CA -0.312 44.581 45.100 -0.346 0.000 0.968 166 G HN 0.258 nan 8.290 nan 0.000 0.481 167 F N -0.261 119.778 119.950 0.148 0.000 2.588 167 F HA 0.485 5.011 4.527 -0.002 0.000 0.318 167 F C 0.013 175.909 175.800 0.161 0.000 1.155 167 F CA -0.762 57.337 58.000 0.165 0.000 0.967 167 F CB 1.960 41.106 39.000 0.245 0.000 1.236 167 F HN 0.521 nan 8.300 nan 0.000 0.455 168 c N 1.212 119.964 118.600 0.254 0.000 2.848 168 c HA 0.687 5.256 4.570 -0.002 0.000 0.317 168 c C -1.130 173.061 174.090 0.168 0.000 1.260 168 c CA -0.828 55.614 56.329 0.188 0.000 1.656 168 c CB 2.376 44.956 42.510 0.117 0.000 2.174 168 c HN 0.796 nan 8.230 nan 0.000 0.479 169 D N 0.570 121.061 120.400 0.151 0.000 2.575 169 D HA 0.323 4.962 4.640 -0.002 0.000 0.250 169 D C -0.075 176.294 176.300 0.116 0.000 1.279 169 D CA 0.042 54.117 54.000 0.126 0.000 0.925 169 D CB 1.658 42.535 40.800 0.128 0.000 1.261 169 D HN 0.783 nan 8.370 nan 0.000 0.567 170 T N 0.015 114.626 114.554 0.095 0.000 3.266 170 T HA 0.124 4.472 4.350 -0.002 0.000 0.278 170 T C 1.394 176.143 174.700 0.081 0.000 1.010 170 T CA -0.237 61.919 62.100 0.093 0.000 0.909 170 T CB 0.254 69.169 68.868 0.079 0.000 1.122 170 T HN 0.177 nan 8.240 nan 0.000 0.536 171 T N 2.610 117.204 114.554 0.067 0.000 2.635 171 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 171 T C 1.117 175.850 174.700 0.055 0.000 1.040 171 T CA 1.635 63.760 62.100 0.043 0.000 1.156 171 T CB -0.693 68.183 68.868 0.015 0.000 0.863 171 T HN 0.760 nan 8.240 nan 0.000 0.430 172 N N -0.231 118.515 118.700 0.076 0.000 2.758 172 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 172 N C -0.133 175.459 175.510 0.136 0.000 1.076 172 N CA 0.108 53.267 53.050 0.181 0.000 0.696 172 N CB -0.187 38.417 38.487 0.195 0.000 0.979 172 N HN 0.195 nan 8.380 nan 0.000 0.550 173 K N -0.288 120.058 120.400 -0.089 0.000 2.374 173 K HA 0.184 4.503 4.320 -0.002 0.000 0.202 173 K C 1.269 177.622 176.600 -0.412 0.000 1.040 173 K CA 0.836 57.040 56.287 -0.138 0.000 1.085 173 K CB 0.377 32.816 32.500 -0.101 0.000 0.873 173 K HN 0.483 nan 8.250 nan 0.000 0.539 174 G N 1.559 109.745 108.800 -1.024 0.000 2.159 174 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.256 174 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.256 174 G C 0.006 174.432 174.900 -0.791 0.000 0.977 174 G CA 0.193 44.433 45.100 -1.433 0.000 0.652 174 G HN 0.210 nan 8.290 nan 0.000 0.531 175 L N -0.196 120.692 121.223 -0.559 0.000 2.330 175 L HA 0.624 4.963 4.340 -0.002 0.000 0.271 175 L C 0.864 177.572 176.870 -0.270 0.000 1.013 175 L CA -1.398 53.191 54.840 -0.419 0.000 0.816 175 L CB 1.221 43.125 42.059 -0.257 0.000 1.287 175 L HN 0.059 nan 8.230 nan 0.000 0.435 176 F N 1.927 121.767 119.950 -0.185 0.000 2.623 176 F HA 0.008 4.534 4.527 -0.002 0.000 0.383 176 F C 0.559 176.302 175.800 -0.096 0.000 1.077 176 F CA 0.010 57.920 58.000 -0.150 0.000 1.268 176 F CB 0.350 39.252 39.000 -0.163 0.000 1.053 176 F HN 0.397 nan 8.300 nan 0.000 0.571 177 Q N 3.239 123.137 119.800 0.163 0.000 2.289 177 Q HA 0.363 4.701 4.340 -0.002 0.000 0.270 177 Q C -1.119 174.939 176.000 0.097 0.000 1.038 177 Q CA -0.747 55.113 55.803 0.095 0.000 0.812 177 Q CB 2.525 31.306 28.738 0.072 0.000 1.300 177 Q HN 0.344 nan 8.270 nan 0.000 0.427 178 V N 2.173 122.129 119.914 0.070 0.000 2.350 178 V HA 0.323 4.441 4.120 -0.002 0.000 0.276 178 V C 0.019 176.168 176.094 0.091 0.000 1.028 178 V CA -0.695 61.647 62.300 0.071 0.000 0.860 178 V CB 1.627 33.468 31.823 0.030 0.000 0.990 178 V HN 0.560 nan 8.190 nan 0.000 0.453 179 V N 6.252 126.255 119.914 0.148 0.000 2.509 179 V HA 0.803 4.922 4.120 -0.002 0.000 0.284 179 V C 0.258 176.442 176.094 0.151 0.000 1.047 179 V CA 0.234 62.644 62.300 0.183 0.000 0.952 179 V CB 1.993 33.982 31.823 0.278 0.000 0.988 179 V HN 1.067 nan 8.190 nan 0.000 0.469 180 S N 4.395 120.065 115.700 -0.049 0.000 2.599 180 S HA 1.014 5.483 4.470 -0.002 0.000 0.287 180 S C -0.392 173.597 174.600 -1.018 0.000 1.105 180 S CA -0.146 57.782 58.200 -0.453 0.000 0.899 180 S CB 1.965 64.982 63.200 -0.305 0.000 1.100 180 S HN 1.676 nan 8.310 nan 0.000 0.482 181 G N -1.126 106.623 108.800 -1.751 0.000 2.547 181 G HA2 0.757 4.716 3.960 -0.002 0.000 0.291 181 G HA3 0.757 4.716 3.960 -0.002 0.000 0.291 181 G C -0.581 173.511 174.900 -1.347 0.000 1.471 181 G CA -0.208 43.590 45.100 -2.169 0.000 0.798 181 G HN 1.633 nan 8.290 nan 0.000 0.504 182 G N -0.834 107.473 108.800 -0.822 0.000 2.387 182 G HA2 0.781 4.740 3.960 -0.002 0.000 0.294 182 G HA3 0.781 4.740 3.960 -0.002 0.000 0.294 182 G C -0.843 173.969 174.900 -0.145 0.000 1.509 182 G CA 0.183 45.020 45.100 -0.438 0.000 0.806 182 G HN 1.859 nan 8.290 nan 0.000 0.546 183 M N -0.906 118.545 119.600 -0.248 0.000 2.853 183 M HA 0.667 5.146 4.480 -0.002 0.000 0.273 183 M C -1.770 174.580 176.300 0.084 0.000 1.128 183 M CA -1.038 54.311 55.300 0.081 0.000 0.814 183 M CB 1.540 34.212 32.600 0.120 0.000 1.667 183 M HN 0.471 nan 8.290 nan 0.000 0.519 184 V N 2.330 122.408 119.914 0.273 0.000 2.509 184 V HA 0.590 4.708 4.120 -0.002 0.000 0.284 184 V C -0.402 175.814 176.094 0.204 0.000 1.047 184 V CA -0.415 62.047 62.300 0.270 0.000 0.952 184 V CB 1.457 33.435 31.823 0.260 0.000 0.988 184 V HN 0.665 nan 8.190 nan 0.000 0.469 185 L N 4.119 125.470 121.223 0.214 0.000 2.410 185 L HA 0.500 4.838 4.340 -0.002 0.000 0.270 185 L C -0.290 176.625 176.870 0.074 0.000 0.983 185 L CA -0.380 54.552 54.840 0.154 0.000 0.822 185 L CB 2.099 44.261 42.059 0.171 0.000 1.285 185 L HN 0.628 nan 8.230 nan 0.000 0.409 186 Q N 3.998 123.741 119.800 -0.094 0.000 2.314 186 Q HA 0.548 4.886 4.340 -0.002 0.000 0.257 186 Q C -1.499 174.417 176.000 -0.140 0.000 0.975 186 Q CA -0.366 55.197 55.803 -0.401 0.000 0.933 186 Q CB 0.948 29.320 28.738 -0.610 0.000 1.195 186 Q HN 0.540 nan 8.270 nan 0.000 0.426 187 L N 2.989 124.193 121.223 -0.031 0.000 2.330 187 L HA 0.495 4.834 4.340 -0.002 0.000 0.271 187 L C -0.213 176.683 176.870 0.043 0.000 1.013 187 L CA -0.931 53.932 54.840 0.038 0.000 0.816 187 L CB 2.035 44.141 42.059 0.080 0.000 1.287 187 L HN 0.627 nan 8.230 nan 0.000 0.435 188 Q N 0.665 120.486 119.800 0.035 0.000 2.241 188 Q HA 0.293 4.632 4.340 -0.002 0.000 0.262 188 Q C -0.761 175.269 176.000 0.050 0.000 1.014 188 Q CA -0.827 55.000 55.803 0.040 0.000 0.885 188 Q CB 2.034 30.786 28.738 0.024 0.000 1.311 188 Q HN 0.447 nan 8.270 nan 0.000 0.461 189 Q N 0.020 119.850 119.800 0.050 0.000 2.269 189 Q HA 0.051 4.390 4.340 -0.002 0.000 0.300 189 Q C 0.408 176.420 176.000 0.020 0.000 1.070 189 Q CA 1.423 57.248 55.803 0.038 0.000 0.957 189 Q CB -0.107 28.652 28.738 0.036 0.000 1.131 189 Q HN 0.903 nan 8.270 nan 0.000 0.377 190 G N 3.646 112.447 108.800 0.003 0.000 2.241 190 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.244 190 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.244 190 G C -0.351 174.555 174.900 0.010 0.000 0.998 190 G CA 0.071 45.169 45.100 -0.004 0.000 0.621 190 G HN 0.706 nan 8.290 nan 0.000 0.519 191 D N 1.333 121.749 120.400 0.026 0.000 2.382 191 D HA 0.488 5.127 4.640 -0.002 0.000 0.240 191 D C 0.776 177.125 176.300 0.082 0.000 1.146 191 D CA 0.631 54.662 54.000 0.052 0.000 0.897 191 D CB 0.544 41.371 40.800 0.045 0.000 1.197 191 D HN 0.525 nan 8.370 nan 0.000 0.432 192 Q N 0.068 119.955 119.800 0.146 0.000 2.377 192 Q HA 0.659 4.998 4.340 -0.002 0.000 0.271 192 Q C -1.175 174.986 176.000 0.268 0.000 1.077 192 Q CA -0.976 54.976 55.803 0.249 0.000 0.820 192 Q CB 2.672 31.584 28.738 0.292 0.000 1.347 192 Q HN 0.152 nan 8.270 nan 0.000 0.444 193 V N 1.867 121.961 119.914 0.299 0.000 2.709 193 V HA 0.708 4.827 4.120 -0.002 0.000 0.308 193 V C -1.236 175.064 176.094 0.343 0.000 1.062 193 V CA -0.689 61.595 62.300 -0.027 0.000 0.901 193 V CB 1.257 32.701 31.823 -0.632 0.000 1.003 193 V HN 0.911 nan 8.190 nan 0.000 0.425 194 W N 2.694 123.994 121.300 0.000 0.000 2.989 194 W HA 0.809 5.467 4.660 -0.002 0.000 0.344 194 W C -2.210 174.192 176.519 -0.196 0.000 1.233 194 W CA -1.095 56.271 57.345 0.034 0.000 1.187 194 W CB 0.909 30.398 29.460 0.048 0.000 1.443 194 W HN 0.326 nan 8.180 nan 0.000 0.573 195 V N 2.059 121.903 119.914 -0.116 0.000 2.427 195 V HA 0.431 4.549 4.120 -0.002 0.000 0.286 195 V C -0.285 175.823 176.094 0.022 0.000 1.034 195 V CA -0.589 61.546 62.300 -0.275 0.000 0.893 195 V CB 1.169 32.708 31.823 -0.473 0.000 0.982 195 V HN 0.595 nan 8.190 nan 0.000 0.452 196 E N 3.208 123.376 120.200 -0.053 0.000 2.256 196 E HA 0.507 4.855 4.350 -0.002 0.000 0.267 196 E C -0.898 175.678 176.600 -0.040 0.000 0.892 196 E CA -0.879 55.549 56.400 0.048 0.000 0.775 196 E CB 2.399 32.173 29.700 0.124 0.000 1.207 196 E HN 0.764 nan 8.360 nan 0.000 0.420 197 K N 1.677 122.067 120.400 -0.017 0.000 2.156 197 K HA 0.326 4.645 4.320 -0.002 0.000 0.250 197 K C -0.495 176.106 176.600 0.002 0.000 0.955 197 K CA -0.863 55.411 56.287 -0.022 0.000 0.855 197 K CB 1.407 33.893 32.500 -0.024 0.000 1.101 197 K HN 0.289 nan 8.250 nan 0.000 0.434 198 D N 2.726 123.132 120.400 0.011 0.000 2.348 198 D HA 0.059 4.697 4.640 -0.002 0.000 0.253 198 D C -1.349 174.963 176.300 0.020 0.000 1.161 198 D CA -2.130 51.880 54.000 0.017 0.000 0.876 198 D CB 1.370 42.185 40.800 0.024 0.000 1.160 198 D HN 0.365 nan 8.370 nan 0.000 0.459 199 P HA -0.133 nan 4.420 nan 0.000 0.220 199 P C 0.723 178.032 177.300 0.016 0.000 1.148 199 P CA 0.870 63.977 63.100 0.012 0.000 0.803 199 P CB 0.454 32.158 31.700 0.007 0.000 0.782 200 K N -0.139 120.272 120.400 0.018 0.000 2.400 200 K HA 0.105 4.424 4.320 -0.002 0.000 0.194 200 K C 0.796 177.417 176.600 0.034 0.000 1.033 200 K CA 0.496 56.794 56.287 0.019 0.000 1.021 200 K CB 0.325 32.833 32.500 0.014 0.000 0.808 200 K HN 0.289 nan 8.250 nan 0.000 0.505 201 K N 0.048 120.477 120.400 0.048 0.000 3.050 201 K HA 0.254 4.573 4.320 -0.002 0.000 0.185 201 K C -0.068 176.586 176.600 0.090 0.000 1.147 201 K CA -0.191 56.142 56.287 0.078 0.000 0.916 201 K CB 1.404 33.950 32.500 0.076 0.000 1.119 201 K HN 0.011 nan 8.250 nan 0.000 0.605 202 G N 0.749 109.607 108.800 0.097 0.000 4.100 202 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.294 202 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.294 202 G C -0.333 174.636 174.900 0.115 0.000 1.040 202 G CA -0.119 45.030 45.100 0.082 0.000 0.829 202 G HN 0.468 nan 8.290 nan 0.000 0.505 203 H N 1.064 120.201 119.070 0.111 0.000 2.955 203 H HA 0.321 4.876 4.556 -0.002 0.000 0.290 203 H C -0.804 174.624 175.328 0.168 0.000 1.047 203 H CA 0.342 56.489 56.048 0.165 0.000 1.484 203 H CB 0.536 30.479 29.762 0.300 0.000 1.501 203 H HN 0.043 nan 8.280 nan 0.000 0.521 204 I N 6.681 127.055 120.570 -0.326 0.000 2.436 204 I HA 0.018 4.187 4.170 -0.002 0.000 0.289 204 I C -0.481 175.464 176.117 -0.286 0.000 1.010 204 I CA -1.105 60.086 61.300 -0.182 0.000 1.098 204 I CB 1.356 39.288 38.000 -0.114 0.000 1.266 204 I HN 0.516 nan 8.210 nan 0.000 0.434 205 Y N 5.940 126.157 120.300 -0.139 0.000 2.810 205 Y HA 0.018 4.566 4.550 -0.002 0.000 0.332 205 Y C 0.073 175.960 175.900 -0.022 0.000 1.243 205 Y CA 0.340 58.441 58.100 0.002 0.000 1.537 205 Y CB 0.412 38.960 38.460 0.146 0.000 1.265 205 Y HN 0.524 nan 8.280 nan 0.000 0.572 206 Q N 4.724 124.047 119.800 -0.794 0.000 2.339 206 Q HA 0.666 5.004 4.340 -0.002 0.000 0.268 206 Q C -0.743 174.702 176.000 -0.926 0.000 1.027 206 Q CA -0.019 55.407 55.803 -0.630 0.000 0.759 206 Q CB 1.198 29.752 28.738 -0.306 0.000 1.244 206 Q HN 1.018 nan 8.270 nan 0.000 0.464 207 G N 0.604 108.969 108.800 -0.724 0.000 2.317 207 G HA2 0.269 4.228 3.960 -0.002 0.000 0.293 207 G HA3 0.269 4.228 3.960 -0.002 0.000 0.293 207 G C -0.472 174.480 174.900 0.087 0.000 1.287 207 G CA -0.150 44.769 45.100 -0.302 0.000 0.850 207 G HN 0.655 nan 8.290 nan 0.000 0.515 208 S N -1.323 114.494 115.700 0.196 0.000 2.539 208 S HA 0.217 4.685 4.470 -0.002 0.000 0.221 208 S C 1.187 175.901 174.600 0.190 0.000 0.987 208 S CA 0.815 59.116 58.200 0.169 0.000 0.929 208 S CB 0.505 63.769 63.200 0.106 0.000 0.832 208 S HN 0.578 nan 8.310 nan 0.000 0.492 209 E N 1.580 121.951 120.200 0.284 0.000 2.072 209 E HA 0.210 4.559 4.350 -0.002 0.000 0.191 209 E C 0.867 177.449 176.600 -0.029 0.000 0.985 209 E CA 1.007 57.493 56.400 0.143 0.000 0.801 209 E CB 0.079 29.906 29.700 0.213 0.000 0.750 209 E HN 0.693 nan 8.360 nan 0.000 0.452 210 A N 0.423 123.186 122.820 -0.095 0.000 2.588 210 A HA 0.425 4.744 4.320 -0.002 0.000 0.290 210 A C -1.646 175.919 177.584 -0.032 0.000 1.136 210 A CA -0.884 51.028 52.037 -0.208 0.000 0.681 210 A CB 1.557 20.197 19.000 -0.600 0.000 1.282 210 A HN -0.075 nan 8.150 nan 0.000 0.421 211 D N 0.287 120.665 120.400 -0.036 0.000 2.419 211 D HA 0.655 5.293 4.640 -0.002 0.000 0.234 211 D C -0.871 175.478 176.300 0.082 0.000 1.014 211 D CA -0.140 53.896 54.000 0.060 0.000 0.919 211 D CB 2.126 42.966 40.800 0.067 0.000 1.366 211 D HN 0.326 nan 8.370 nan 0.000 0.490 212 S N 0.324 116.126 115.700 0.171 0.000 2.482 212 S HA 0.635 5.104 4.470 -0.002 0.000 0.303 212 S C -0.314 174.509 174.600 0.372 0.000 1.091 212 S CA -0.675 57.684 58.200 0.263 0.000 1.057 212 S CB 1.833 65.211 63.200 0.298 0.000 1.031 212 S HN 0.206 nan 8.310 nan 0.000 0.485 213 V N 3.352 123.446 119.914 0.300 0.000 2.823 213 V HA 0.641 4.760 4.120 -0.002 0.000 0.312 213 V C -1.368 174.658 176.094 -0.112 0.000 1.072 213 V CA -0.809 61.567 62.300 0.127 0.000 0.937 213 V CB 1.903 33.751 31.823 0.042 0.000 1.013 213 V HN 0.809 nan 8.190 nan 0.000 0.430 214 F N 2.278 121.819 119.950 -0.682 0.000 2.536 214 F HA 0.806 5.332 4.527 -0.002 0.000 0.322 214 F C -0.211 175.245 175.800 -0.573 0.000 1.144 214 F CA -0.806 56.725 58.000 -0.782 0.000 0.924 214 F CB 1.839 39.953 39.000 -1.476 0.000 1.181 214 F HN 0.469 nan 8.300 nan 0.000 0.438 215 S N 2.572 117.919 115.700 -0.589 0.000 2.599 215 S HA 0.987 5.456 4.470 -0.002 0.000 0.287 215 S C -0.503 173.380 174.600 -1.196 0.000 1.105 215 S CA -0.619 56.956 58.200 -1.043 0.000 0.899 215 S CB 2.032 64.963 63.200 -0.447 0.000 1.100 215 S HN 1.081 nan 8.310 nan 0.000 0.482 216 G N 1.012 108.960 108.800 -1.420 0.000 2.667 216 G HA2 0.703 4.662 3.960 -0.002 0.000 0.294 216 G HA3 0.703 4.662 3.960 -0.002 0.000 0.294 216 G C -1.746 172.836 174.900 -0.530 0.000 1.467 216 G CA -0.737 43.704 45.100 -1.097 0.000 0.852 216 G HN 0.751 nan 8.290 nan 0.000 0.521 217 F N -0.500 119.185 119.950 -0.443 0.000 2.719 217 F HA 0.732 5.257 4.527 -0.003 0.000 0.309 217 F C -1.300 174.414 175.800 -0.142 0.000 1.138 217 F CA -1.586 56.330 58.000 -0.140 0.000 0.943 217 F CB 1.305 40.228 39.000 -0.128 0.000 1.304 217 F HN 0.573 nan 8.300 nan 0.000 0.445 218 L N 2.935 124.194 121.223 0.060 0.000 2.416 218 L HA 0.452 4.790 4.340 -0.002 0.000 0.272 218 L C -0.053 176.766 176.870 -0.085 0.000 1.161 218 L CA 0.168 54.725 54.840 -0.472 0.000 0.845 218 L CB 0.646 42.454 42.059 -0.418 0.000 1.119 218 L HN 0.824 nan 8.230 nan 0.000 0.464 219 I N 3.916 124.375 120.570 -0.184 0.000 2.729 219 I HA 0.174 4.343 4.170 -0.002 0.000 0.256 219 I C -0.446 175.747 176.117 0.127 0.000 1.115 219 I CA 0.282 61.604 61.300 0.036 0.000 1.446 219 I CB 0.084 38.088 38.000 0.007 0.000 1.176 219 I HN 0.625 nan 8.210 nan 0.000 0.446 220 F N -0.173 119.753 119.950 -0.040 0.000 2.669 220 F HA 0.569 5.095 4.527 -0.002 0.000 0.315 220 F C -3.350 172.467 175.800 0.028 0.000 1.109 220 F CA -2.500 55.495 58.000 -0.008 0.000 1.028 220 F CB 0.174 39.175 39.000 0.002 0.000 1.287 220 F HN -0.304 nan 8.300 nan 0.000 0.452 221 P HA 0.246 nan 4.420 nan 0.000 0.274 221 P C -0.373 177.107 177.300 0.300 0.000 1.237 221 P CA -0.126 63.074 63.100 0.166 0.000 0.793 221 P CB 1.613 33.393 31.700 0.133 0.000 0.977 222 S N 0.000 115.826 115.700 0.211 0.000 2.498 222 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 222 S CA 0.000 58.346 58.200 0.244 0.000 1.107 222 S CB 0.000 63.294 63.200 0.156 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517