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 2jg8_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 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 0.000 176.029 176.000 0.048 0.000 1.003 90 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 90 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 91 P HA 0.246 nan 4.420 nan 0.000 0.271 91 P C -0.886 176.459 177.300 0.075 0.000 1.216 91 P CA -0.279 62.866 63.100 0.075 0.000 0.771 91 P CB 0.604 32.358 31.700 0.089 0.000 0.864 92 R N 1.972 122.526 120.500 0.090 0.000 2.688 92 R HA 0.260 4.623 4.340 0.038 0.000 0.396 92 R C -2.396 173.986 176.300 0.137 0.000 1.081 92 R CA -1.275 54.879 56.100 0.089 0.000 1.093 92 R CB 0.847 31.185 30.300 0.063 0.000 1.338 92 R HN 0.411 nan 8.270 nan 0.000 0.613 93 P HA 0.160 nan 4.420 nan 0.000 0.276 93 P C -1.013 176.501 177.300 0.357 0.000 1.264 93 P CA 0.103 63.390 63.100 0.310 0.000 0.769 93 P CB 1.513 33.482 31.700 0.447 0.000 0.840 94 A N 3.963 126.987 122.820 0.339 0.000 2.540 94 A HA 0.779 5.122 4.320 0.038 0.000 0.297 94 A C -1.373 176.410 177.584 0.331 0.000 1.056 94 A CA -0.555 51.662 52.037 0.299 0.000 0.700 94 A CB 0.924 20.017 19.000 0.155 0.000 1.280 94 A HN 0.482 nan 8.150 nan 0.000 0.398 95 F N -0.190 119.812 119.950 0.087 0.000 2.645 95 F HA 0.910 5.458 4.527 0.036 0.000 0.310 95 F C -0.591 175.141 175.800 -0.114 0.000 1.102 95 F CA -0.698 57.306 58.000 0.006 0.000 0.952 95 F CB 1.603 40.624 39.000 0.035 0.000 1.326 95 F HN 0.444 nan 8.300 nan 0.000 0.456 96 S N 1.136 116.733 115.700 -0.172 0.000 2.548 96 S HA 0.902 5.395 4.470 0.038 0.000 0.276 96 S C -1.249 173.323 174.600 -0.047 0.000 1.129 96 S CA -0.442 57.579 58.200 -0.298 0.000 0.931 96 S CB 1.670 64.755 63.200 -0.192 0.000 1.068 96 S HN 1.132 nan 8.310 nan 0.000 0.480 97 A N 2.594 125.354 122.820 -0.099 0.000 2.475 97 A HA 0.928 5.271 4.320 0.038 0.000 0.301 97 A C -0.736 176.941 177.584 0.155 0.000 1.059 97 A CA -0.836 51.229 52.037 0.047 0.000 0.710 97 A CB 0.952 19.930 19.000 -0.037 0.000 1.288 97 A HN 0.942 nan 8.150 nan 0.000 0.408 98 I N -1.579 119.170 120.570 0.299 0.000 3.206 98 I HA 0.730 4.923 4.170 0.038 0.000 0.313 98 I C -0.409 175.955 176.117 0.410 0.000 1.103 98 I CA -1.210 60.325 61.300 0.391 0.000 0.985 98 I CB 1.895 40.026 38.000 0.219 0.000 1.240 98 I HN 0.586 nan 8.210 nan 0.000 0.464 99 R N 1.454 122.137 120.500 0.306 0.000 2.404 99 R HA 0.497 4.860 4.340 0.038 0.000 0.291 99 R C -0.129 176.230 176.300 0.098 0.000 1.025 99 R CA -0.379 55.793 56.100 0.120 0.000 0.991 99 R CB 2.101 32.392 30.300 -0.013 0.000 1.053 99 R HN 0.757 nan 8.270 nan 0.000 0.479 100 R N 0.991 121.530 120.500 0.065 0.000 5.102 100 R HA 0.137 4.500 4.340 0.038 0.000 0.103 100 R C -0.488 175.824 176.300 0.019 0.000 0.765 100 R CA -0.203 55.927 56.100 0.050 0.000 0.959 100 R CB 0.451 30.791 30.300 0.068 0.000 1.436 100 R HN 0.432 nan 8.270 nan 0.000 0.396 101 N N 3.002 121.718 118.700 0.027 0.000 2.914 101 N HA 0.303 5.066 4.740 0.038 0.000 0.304 101 N C -2.663 172.852 175.510 0.008 0.000 1.727 101 N CA -1.164 51.893 53.050 0.011 0.000 0.986 101 N CB 1.677 40.175 38.487 0.019 0.000 1.297 101 N HN 0.288 nan 8.380 nan 0.000 0.490 102 P HA 0.232 nan 4.420 nan 0.000 0.276 102 P C -2.648 174.635 177.300 -0.028 0.000 1.230 102 P CA -1.117 61.970 63.100 -0.022 0.000 0.776 102 P CB 0.370 32.026 31.700 -0.073 0.000 0.888 103 P HA 0.036 nan 4.420 nan 0.000 0.268 103 P C 0.305 177.578 177.300 -0.045 0.000 1.204 103 P CA 0.315 63.401 63.100 -0.025 0.000 0.768 103 P CB 0.338 32.029 31.700 -0.015 0.000 0.842 104 M N 1.614 121.188 119.600 -0.044 0.000 2.311 104 M HA 0.714 5.217 4.480 0.038 0.000 0.214 104 M C 0.445 176.715 176.300 -0.050 0.000 0.868 104 M CA 0.013 55.282 55.300 -0.052 0.000 1.766 104 M CB -0.396 32.177 32.600 -0.045 0.000 1.121 104 M HN 0.429 nan 8.290 nan 0.000 0.870 105 G N -0.562 108.211 108.800 -0.045 0.000 2.880 105 G HA2 0.358 4.341 3.960 0.038 0.000 0.686 105 G HA3 0.358 4.341 3.960 0.038 0.000 0.686 105 G C 0.217 175.087 174.900 -0.049 0.000 1.505 105 G CA -0.026 45.048 45.100 -0.042 0.000 1.057 105 G HN 2.388 nan 8.290 nan 0.000 0.599 106 G N 0.711 109.485 108.800 -0.043 0.000 2.855 106 G HA2 -0.020 3.963 3.960 0.038 0.000 0.352 106 G HA3 -0.020 3.963 3.960 0.038 0.000 0.352 106 G C 0.537 175.414 174.900 -0.039 0.000 1.415 106 G CA 0.583 45.656 45.100 -0.046 0.000 0.871 106 G HN 1.578 nan 8.290 nan 0.000 0.543 107 N N -1.178 117.506 118.700 -0.027 0.000 2.299 107 N HA 0.120 4.883 4.740 0.038 0.000 0.187 107 N C 0.904 176.420 175.510 0.010 0.000 1.099 107 N CA 0.542 53.589 53.050 -0.005 0.000 0.867 107 N CB 0.626 39.125 38.487 0.020 0.000 0.974 107 N HN 0.480 nan 8.380 nan 0.000 0.477 108 V N 2.057 121.963 119.914 -0.014 0.000 2.508 108 V HA 0.082 4.225 4.120 0.038 0.000 0.281 108 V C 0.497 176.568 176.094 -0.039 0.000 1.041 108 V CA -0.435 61.867 62.300 0.003 0.000 1.016 108 V CB 1.452 33.183 31.823 -0.153 0.000 0.984 108 V HN -0.132 nan 8.190 nan 0.000 0.478 109 V N 7.363 127.256 119.914 -0.036 0.000 2.352 109 V HA 0.229 4.371 4.120 0.038 0.000 0.253 109 V C 0.314 176.341 176.094 -0.110 0.000 1.083 109 V CA 0.007 62.218 62.300 -0.147 0.000 0.993 109 V CB -0.193 31.487 31.823 -0.239 0.000 1.111 109 V HN 0.595 nan 8.190 nan 0.000 0.490 110 I N 5.567 126.051 120.570 -0.144 0.000 2.337 110 I HA 0.271 4.464 4.170 0.038 0.000 0.291 110 I C -0.340 175.743 176.117 -0.056 0.000 1.046 110 I CA 0.028 61.328 61.300 -0.000 0.000 1.324 110 I CB 0.466 38.453 38.000 -0.023 0.000 1.409 110 I HN 0.400 nan 8.210 nan 0.000 0.494 111 F N 5.391 125.517 119.950 0.294 0.000 2.368 111 F HA 0.132 4.682 4.527 0.038 0.000 0.362 111 F C 1.555 177.546 175.800 0.319 0.000 1.137 111 F CA -0.752 57.424 58.000 0.293 0.000 1.161 111 F CB 0.268 39.467 39.000 0.333 0.000 1.265 111 F HN 0.525 nan 8.300 nan 0.000 0.530 112 D N 0.003 120.582 120.400 0.298 0.000 2.289 112 D HA -0.057 4.606 4.640 0.038 0.000 0.207 112 D C 0.213 176.655 176.300 0.236 0.000 0.966 112 D CA 0.477 54.614 54.000 0.229 0.000 0.868 112 D CB 0.002 40.876 40.800 0.124 0.000 0.943 112 D HN 0.277 nan 8.370 nan 0.000 0.514 113 T N 1.579 116.280 114.554 0.245 0.000 2.770 113 T HA 0.347 4.720 4.350 0.038 0.000 0.297 113 T C -0.157 174.676 174.700 0.222 0.000 0.997 113 T CA -0.537 61.683 62.100 0.199 0.000 0.949 113 T CB 2.170 71.128 68.868 0.151 0.000 0.941 113 T HN -0.141 nan 8.240 nan 0.000 0.457 114 V N 5.948 125.989 119.914 0.212 0.000 2.488 114 V HA 0.167 4.310 4.120 0.038 0.000 0.277 114 V C 0.937 177.117 176.094 0.143 0.000 1.046 114 V CA -0.322 62.103 62.300 0.208 0.000 0.986 114 V CB 0.796 32.757 31.823 0.231 0.000 0.989 114 V HN 0.794 nan 8.190 nan 0.000 0.475 115 I N 2.882 123.523 120.570 0.117 0.000 2.556 115 I HA 0.123 4.316 4.170 0.038 0.000 0.251 115 I C 0.965 177.127 176.117 0.074 0.000 1.105 115 I CA 1.160 62.507 61.300 0.078 0.000 1.436 115 I CB -0.207 37.820 38.000 0.046 0.000 1.139 115 I HN 0.590 nan 8.210 nan 0.000 0.438 116 T N 1.384 115.990 114.554 0.088 0.000 2.916 116 T HA 0.402 4.775 4.350 0.038 0.000 0.305 116 T C -0.383 174.422 174.700 0.174 0.000 1.119 116 T CA -0.399 61.759 62.100 0.097 0.000 1.008 116 T CB 2.414 71.313 68.868 0.051 0.000 1.129 116 T HN -0.024 nan 8.240 nan 0.000 0.480 117 N N 1.975 120.781 118.700 0.178 0.000 2.820 117 N HA 0.100 4.863 4.740 0.038 0.000 0.209 117 N C -1.131 174.484 175.510 0.175 0.000 1.406 117 N CA -0.406 52.782 53.050 0.230 0.000 0.916 117 N CB 0.772 39.390 38.487 0.218 0.000 1.532 117 N HN 0.508 nan 8.380 nan 0.000 0.559 118 Q N 1.292 121.194 119.800 0.170 0.000 2.297 118 Q HA 0.206 4.569 4.340 0.038 0.000 0.267 118 Q C 0.247 176.334 176.000 0.144 0.000 1.006 118 Q CA 1.029 56.912 55.803 0.132 0.000 0.896 118 Q CB 0.307 29.113 28.738 0.113 0.000 1.186 118 Q HN 0.414 nan 8.270 nan 0.000 0.392 119 E N 2.819 123.082 120.200 0.105 0.000 4.028 119 E HA -0.300 4.073 4.350 0.038 0.000 0.343 119 E C -0.762 175.879 176.600 0.068 0.000 0.700 119 E CA 0.786 57.238 56.400 0.087 0.000 1.288 119 E CB -0.857 28.908 29.700 0.108 0.000 1.677 119 E HN 0.967 nan 8.360 nan 0.000 0.424 120 E N -1.364 118.888 120.200 0.087 0.000 2.360 120 E HA -0.219 4.154 4.350 0.038 0.000 0.238 120 E C -1.763 174.840 176.600 0.004 0.000 1.186 120 E CA 0.537 56.975 56.400 0.064 0.000 0.719 120 E CB -0.538 29.185 29.700 0.038 0.000 1.236 120 E HN 0.421 nan 8.360 nan 0.000 0.386 121 P HA -0.150 nan 4.420 nan 0.000 0.227 121 P C 0.146 177.276 177.300 -0.283 0.000 1.161 121 P CA 0.957 63.921 63.100 -0.226 0.000 0.788 121 P CB 0.065 31.594 31.700 -0.285 0.000 0.822 122 Y N 1.589 121.738 120.300 -0.252 0.000 2.320 122 Y HA 0.332 4.904 4.550 0.037 0.000 0.334 122 Y C 0.094 175.905 175.900 -0.148 0.000 1.055 122 Y CA -0.607 57.297 58.100 -0.327 0.000 1.143 122 Y CB 0.937 39.011 38.460 -0.643 0.000 1.193 122 Y HN -0.178 nan 8.280 nan 0.000 0.477 123 Q N 5.843 125.119 119.800 -0.873 0.000 2.398 123 Q HA 0.136 4.499 4.340 0.038 0.000 0.251 123 Q C 0.578 176.060 176.000 -0.863 0.000 0.999 123 Q CA -0.547 54.883 55.803 -0.621 0.000 0.874 123 Q CB 0.700 29.159 28.738 -0.464 0.000 1.215 123 Q HN 0.833 nan 8.270 nan 0.000 0.470 124 N N 2.087 120.564 118.700 -0.371 0.000 2.515 124 N HA -0.186 4.577 4.740 0.038 0.000 0.185 124 N C 1.021 176.515 175.510 -0.026 0.000 1.109 124 N CA 1.012 54.014 53.050 -0.080 0.000 0.903 124 N CB 0.063 38.675 38.487 0.207 0.000 0.969 124 N HN 0.709 nan 8.380 nan 0.000 0.450 125 H N -0.692 118.311 119.070 -0.111 0.000 2.497 125 H HA 0.202 4.781 4.556 0.039 0.000 0.282 125 H C 1.797 177.071 175.328 -0.090 0.000 1.003 125 H CA 1.125 57.129 56.048 -0.074 0.000 1.307 125 H CB -0.069 29.647 29.762 -0.076 0.000 1.437 125 H HN 0.300 nan 8.280 nan 0.000 0.544 126 S N -1.212 114.050 115.700 -0.730 0.000 2.604 126 S HA 0.291 4.784 4.470 0.038 0.000 0.235 126 S C 1.706 176.119 174.600 -0.311 0.000 1.043 126 S CA 0.075 57.957 58.200 -0.530 0.000 0.997 126 S CB 0.191 62.964 63.200 -0.712 0.000 0.956 126 S HN 0.852 nan 8.310 nan 0.000 0.535 127 G N 1.599 110.243 108.800 -0.260 0.000 2.160 127 G HA2 -0.263 3.720 3.960 0.038 0.000 0.251 127 G HA3 -0.263 3.720 3.960 0.038 0.000 0.251 127 G C -0.076 174.945 174.900 0.202 0.000 1.008 127 G CA 0.115 45.282 45.100 0.111 0.000 0.724 127 G HN 0.621 nan 8.290 nan 0.000 0.514 128 R N -0.756 119.655 120.500 -0.149 0.000 2.387 128 R HA 0.567 4.930 4.340 0.038 0.000 0.314 128 R C -0.193 176.105 176.300 -0.004 0.000 0.958 128 R CA -0.897 55.232 56.100 0.050 0.000 0.846 128 R CB 1.152 31.388 30.300 -0.106 0.000 1.147 128 R HN 0.219 nan 8.270 nan 0.000 0.447 129 F N 3.496 123.498 119.950 0.087 0.000 2.412 129 F HA 0.354 4.905 4.527 0.040 0.000 0.348 129 F C -0.587 175.194 175.800 -0.032 0.000 1.102 129 F CA -0.378 57.598 58.000 -0.040 0.000 1.196 129 F CB 0.889 39.866 39.000 -0.038 0.000 1.144 129 F HN 0.100 nan 8.300 nan 0.000 0.541 130 V N 6.673 126.100 119.914 -0.813 0.000 2.444 130 V HA 0.176 4.319 4.120 0.038 0.000 0.294 130 V C -0.469 175.107 176.094 -0.863 0.000 1.022 130 V CA -1.136 60.820 62.300 -0.574 0.000 0.850 130 V CB 1.222 32.854 31.823 -0.318 0.000 0.992 130 V HN 1.045 nan 8.190 nan 0.000 0.426 131 C N 4.438 123.474 119.300 -0.441 0.000 2.629 131 C HA 0.373 4.856 4.460 0.038 0.000 0.410 131 C C 1.673 176.595 174.990 -0.113 0.000 1.339 131 C CA 0.585 59.466 59.018 -0.229 0.000 1.810 131 C CB -0.093 27.636 27.740 -0.018 0.000 2.549 131 C HN 1.044 nan 8.230 nan 0.000 0.589 132 T N 3.801 118.332 114.554 -0.038 0.000 3.071 132 T HA 0.094 4.467 4.350 0.038 0.000 0.239 132 T C 0.322 175.076 174.700 0.090 0.000 0.997 132 T CA 0.385 62.495 62.100 0.015 0.000 1.134 132 T CB 0.099 68.974 68.868 0.010 0.000 0.928 132 T HN 0.569 nan 8.240 nan 0.000 0.453 133 V N 4.859 124.881 119.914 0.181 0.000 2.385 133 V HA 0.330 4.473 4.120 0.038 0.000 0.269 133 V C -2.504 173.755 176.094 0.275 0.000 1.043 133 V CA -2.215 60.206 62.300 0.202 0.000 0.906 133 V CB 0.751 32.695 31.823 0.202 0.000 0.995 133 V HN 0.203 nan 8.190 nan 0.000 0.467 134 P HA 0.569 nan 4.420 nan 0.000 0.275 134 P C 0.369 177.746 177.300 0.128 0.000 1.228 134 P CA 0.448 63.644 63.100 0.160 0.000 0.786 134 P CB 1.153 32.902 31.700 0.081 0.000 0.927 135 G N 0.792 109.638 108.800 0.077 0.000 2.350 135 G HA2 0.178 4.161 3.960 0.038 0.000 0.276 135 G HA3 0.178 4.161 3.960 0.038 0.000 0.276 135 G C -2.021 172.711 174.900 -0.280 0.000 1.313 135 G CA -0.710 44.305 45.100 -0.141 0.000 0.903 135 G HN 0.250 nan 8.290 nan 0.000 0.490 136 Y N 0.149 120.164 120.300 -0.474 0.000 2.326 136 Y HA 0.699 5.264 4.550 0.024 0.000 0.337 136 Y C -0.254 175.402 175.900 -0.407 0.000 1.023 136 Y CA -0.131 57.738 58.100 -0.384 0.000 1.143 136 Y CB 1.430 39.505 38.460 -0.641 0.000 1.183 136 Y HN 0.477 nan 8.280 nan 0.000 0.485 137 Y N 1.839 122.080 120.300 -0.098 0.000 2.485 137 Y HA 0.384 4.954 4.550 0.034 0.000 0.345 137 Y C -1.003 174.638 175.900 -0.432 0.000 0.998 137 Y CA -1.351 56.551 58.100 -0.331 0.000 1.059 137 Y CB 1.530 39.722 38.460 -0.447 0.000 1.234 137 Y HN 0.501 nan 8.280 nan 0.000 0.461 138 Y N 2.857 122.653 120.300 -0.841 0.000 2.352 138 Y HA 0.618 5.186 4.550 0.030 0.000 0.339 138 Y C -1.771 173.456 175.900 -1.121 0.000 0.992 138 Y CA -1.823 55.757 58.100 -0.867 0.000 1.100 138 Y CB 0.662 38.524 38.460 -0.997 0.000 1.192 138 Y HN 0.473 nan 8.280 nan 0.000 0.458 139 F N 2.960 122.299 119.950 -1.019 0.000 2.532 139 F HA 0.653 5.199 4.527 0.032 0.000 0.321 139 F C 0.079 175.396 175.800 -0.805 0.000 1.089 139 F CA -0.671 56.911 58.000 -0.696 0.000 0.926 139 F CB 2.545 41.378 39.000 -0.278 0.000 1.168 139 F HN 0.393 nan 8.300 nan 0.000 0.459 140 T N 3.092 117.503 114.554 -0.237 0.000 2.885 140 T HA 0.680 5.053 4.350 0.038 0.000 0.322 140 T C -1.811 172.920 174.700 0.052 0.000 1.387 140 T CA -0.566 61.390 62.100 -0.241 0.000 1.041 140 T CB 0.899 69.603 68.868 -0.273 0.000 1.287 140 T HN 0.452 nan 8.240 nan 0.000 0.491 141 F N 1.219 121.132 119.950 -0.061 0.000 2.599 141 F HA 0.889 5.437 4.527 0.036 0.000 0.311 141 F C -1.173 174.605 175.800 -0.037 0.000 1.076 141 F CA -1.135 56.852 58.000 -0.021 0.000 0.937 141 F CB 1.732 40.719 39.000 -0.021 0.000 1.282 141 F HN 0.349 nan 8.300 nan 0.000 0.460 142 Q N 2.248 122.176 119.800 0.213 0.000 2.337 142 Q HA 0.634 4.997 4.340 0.038 0.000 0.264 142 Q C -1.424 174.732 176.000 0.259 0.000 1.007 142 Q CA -0.486 55.410 55.803 0.155 0.000 0.727 142 Q CB 2.436 31.200 28.738 0.043 0.000 1.256 142 Q HN 0.679 nan 8.270 nan 0.000 0.467 143 V N 2.528 122.633 119.914 0.318 0.000 2.555 143 V HA 0.470 4.612 4.120 0.038 0.000 0.302 143 V C -0.802 175.398 176.094 0.177 0.000 1.038 143 V CA -0.949 61.513 62.300 0.271 0.000 0.887 143 V CB 1.791 33.772 31.823 0.264 0.000 0.991 143 V HN 0.609 nan 8.190 nan 0.000 0.434 144 L N 4.133 125.439 121.223 0.138 0.000 2.292 144 L HA 0.731 5.094 4.340 0.038 0.000 0.284 144 L C 0.113 177.094 176.870 0.184 0.000 1.065 144 L CA 1.001 55.900 54.840 0.097 0.000 0.806 144 L CB 1.459 43.503 42.059 -0.025 0.000 1.175 144 L HN 0.785 nan 8.230 nan 0.000 0.431 145 S N 2.761 118.595 115.700 0.224 0.000 2.627 145 S HA 0.542 5.035 4.470 0.038 0.000 0.283 145 S C -0.042 174.750 174.600 0.320 0.000 1.127 145 S CA -0.402 58.006 58.200 0.346 0.000 0.863 145 S CB 1.754 65.138 63.200 0.307 0.000 1.121 145 S HN 0.771 nan 8.310 nan 0.000 0.479 146 Q N 0.186 120.170 119.800 0.307 0.000 2.211 146 Q HA 0.258 4.621 4.340 0.038 0.000 0.242 146 Q C -0.253 175.232 176.000 -0.858 0.000 0.825 146 Q CA 0.037 55.628 55.803 -0.354 0.000 0.951 146 Q CB 0.879 29.306 28.738 -0.518 0.000 1.130 146 Q HN 0.793 nan 8.270 nan 0.000 0.496 147 W N 0.821 122.089 121.300 -0.052 0.000 4.478 147 W HA 0.306 4.988 4.660 0.037 0.000 0.466 147 W C -0.063 176.476 176.519 0.033 0.000 3.462 147 W CA -0.398 56.895 57.345 -0.087 0.000 1.151 147 W CB 0.514 29.829 29.460 -0.242 0.000 2.118 147 W HN -0.309 nan 8.180 nan 0.000 0.352 148 E N 1.122 121.526 120.200 0.341 0.000 2.234 148 E HA 0.545 4.918 4.350 0.038 0.000 0.266 148 E C -1.486 175.248 176.600 0.224 0.000 0.877 148 E CA -0.692 55.844 56.400 0.225 0.000 0.758 148 E CB 2.958 32.760 29.700 0.170 0.000 1.170 148 E HN 0.120 nan 8.360 nan 0.000 0.415 149 I N 1.960 122.640 120.570 0.182 0.000 2.607 149 I HA 0.404 4.597 4.170 0.038 0.000 0.290 149 I C -1.631 174.567 176.117 0.134 0.000 1.129 149 I CA -0.580 60.816 61.300 0.160 0.000 1.042 149 I CB 1.198 39.302 38.000 0.174 0.000 1.242 149 I HN 0.621 nan 8.210 nan 0.000 0.421 150 c N 7.661 126.322 118.600 0.102 0.000 2.364 150 c HA 0.646 5.239 4.570 0.038 0.000 0.324 150 c C -0.400 173.728 174.090 0.064 0.000 1.234 150 c CA -0.568 55.819 56.329 0.096 0.000 1.417 150 c CB 1.038 43.587 42.510 0.065 0.000 2.101 150 c HN 0.566 nan 8.230 nan 0.000 0.466 151 L N 2.574 123.855 121.223 0.096 0.000 2.354 151 L HA 0.781 5.144 4.340 0.038 0.000 0.269 151 L C -0.080 176.830 176.870 0.066 0.000 1.005 151 L CA -0.075 54.747 54.840 -0.030 0.000 0.819 151 L CB 2.064 43.943 42.059 -0.300 0.000 1.311 151 L HN 0.625 nan 8.230 nan 0.000 0.423 152 S N 1.789 117.455 115.700 -0.056 0.000 2.547 152 S HA 0.616 5.109 4.470 0.038 0.000 0.281 152 S C -0.865 173.681 174.600 -0.090 0.000 1.118 152 S CA -0.556 57.657 58.200 0.021 0.000 0.947 152 S CB 1.317 64.497 63.200 -0.033 0.000 1.053 152 S HN 0.442 nan 8.310 nan 0.000 0.482 153 I N 4.486 125.074 120.570 0.029 0.000 2.322 153 I HA 0.316 4.509 4.170 0.038 0.000 0.292 153 I C -0.442 175.498 176.117 -0.294 0.000 1.060 153 I CA -0.346 60.877 61.300 -0.128 0.000 1.309 153 I CB 1.059 39.079 38.000 0.034 0.000 1.415 153 I HN 0.312 nan 8.210 nan 0.000 0.492 154 V N 5.462 125.011 119.914 -0.608 0.000 2.769 154 V HA 0.597 4.740 4.120 0.038 0.000 0.312 154 V C 0.147 175.609 176.094 -1.053 0.000 1.058 154 V CA -0.457 61.352 62.300 -0.818 0.000 0.952 154 V CB 1.900 33.083 31.823 -1.067 0.000 1.019 154 V HN 0.849 nan 8.190 nan 0.000 0.445 155 S N 1.547 116.804 115.700 -0.738 0.000 2.704 155 S HA 0.918 5.411 4.470 0.038 0.000 0.296 155 S C -0.533 173.899 174.600 -0.280 0.000 1.138 155 S CA -0.279 57.603 58.200 -0.530 0.000 0.875 155 S CB 2.112 65.155 63.200 -0.263 0.000 1.151 155 S HN 1.311 nan 8.310 nan 0.000 0.500 156 S N -0.152 115.557 115.700 0.015 0.000 2.546 156 S HA 0.788 5.281 4.470 0.038 0.000 0.274 156 S C -0.998 173.649 174.600 0.078 0.000 1.121 156 S CA -0.615 57.663 58.200 0.131 0.000 0.887 156 S CB 1.552 64.946 63.200 0.324 0.000 1.094 156 S HN 1.039 nan 8.310 nan 0.000 0.474 157 S N 0.953 116.686 115.700 0.055 0.000 2.594 157 S HA 0.582 5.075 4.470 0.038 0.000 0.296 157 S C -0.236 174.385 174.600 0.035 0.000 1.124 157 S CA -0.708 57.515 58.200 0.038 0.000 1.011 157 S CB 0.380 63.592 63.200 0.021 0.000 1.016 157 S HN 0.928 nan 8.310 nan 0.000 0.485 158 R N 2.884 123.401 120.500 0.029 0.000 3.651 158 R HA -0.202 4.161 4.340 0.038 0.000 0.292 158 R C 1.069 177.384 176.300 0.024 0.000 1.161 158 R CA 0.792 56.905 56.100 0.021 0.000 0.787 158 R CB -2.201 28.109 30.300 0.017 0.000 1.249 158 R HN 1.474 nan 8.270 nan 0.000 0.476 159 G N -1.318 107.503 108.800 0.035 0.000 2.179 159 G HA2 -0.340 3.643 3.960 0.038 0.000 0.260 159 G HA3 -0.340 3.643 3.960 0.038 0.000 0.260 159 G C -0.004 174.928 174.900 0.053 0.000 0.977 159 G CA 0.482 45.603 45.100 0.035 0.000 0.641 159 G HN 0.294 nan 8.290 nan 0.000 0.533 160 Q N 0.376 120.210 119.800 0.057 0.000 2.256 160 Q HA 0.550 4.913 4.340 0.038 0.000 0.254 160 Q C 0.381 176.433 176.000 0.086 0.000 0.916 160 Q CA -0.450 55.388 55.803 0.058 0.000 0.932 160 Q CB 2.090 30.850 28.738 0.036 0.000 1.207 160 Q HN 0.242 nan 8.270 nan 0.000 0.426 161 V N 3.785 123.759 119.914 0.099 0.000 2.530 161 V HA 0.230 4.373 4.120 0.038 0.000 0.282 161 V C 0.495 176.609 176.094 0.034 0.000 1.048 161 V CA -0.228 62.145 62.300 0.121 0.000 0.997 161 V CB 0.524 32.449 31.823 0.169 0.000 0.987 161 V HN 0.544 nan 8.190 nan 0.000 0.477 162 R N 5.007 125.491 120.500 -0.027 0.000 2.287 162 R HA 0.426 4.789 4.340 0.038 0.000 0.316 162 R C -0.326 175.910 176.300 -0.107 0.000 1.050 162 R CA -0.807 55.258 56.100 -0.058 0.000 0.983 162 R CB 1.026 31.288 30.300 -0.062 0.000 1.140 162 R HN 0.571 nan 8.270 nan 0.000 0.528 163 R N 0.799 121.257 120.500 -0.071 0.000 2.738 163 R HA 0.268 4.631 4.340 0.038 0.000 0.268 163 R C 0.309 176.560 176.300 -0.080 0.000 1.062 163 R CA 0.024 56.074 56.100 -0.083 0.000 1.158 163 R CB 1.251 31.525 30.300 -0.044 0.000 1.046 163 R HN 0.459 nan 8.270 nan 0.000 0.493 164 S N -0.121 115.529 115.700 -0.084 0.000 3.070 164 S HA 0.457 4.950 4.470 0.038 0.000 0.320 164 S C -0.888 173.673 174.600 -0.065 0.000 1.215 164 S CA -0.755 57.406 58.200 -0.065 0.000 0.956 164 S CB 0.574 63.736 63.200 -0.064 0.000 1.337 164 S HN 0.311 nan 8.310 nan 0.000 0.639 165 L N 1.709 122.897 121.223 -0.058 0.000 2.452 165 L HA 0.467 4.829 4.340 0.038 0.000 0.267 165 L C 0.985 177.727 176.870 -0.213 0.000 1.188 165 L CA 0.075 54.822 54.840 -0.156 0.000 0.821 165 L CB -0.031 41.924 42.059 -0.174 0.000 1.102 165 L HN 0.847 nan 8.230 nan 0.000 0.470 166 G N 1.115 109.674 108.800 -0.403 0.000 2.498 166 G HA2 0.689 4.672 3.960 0.038 0.000 0.312 166 G HA3 0.689 4.672 3.960 0.038 0.000 0.312 166 G C -1.596 172.909 174.900 -0.658 0.000 1.230 166 G CA -0.339 44.580 45.100 -0.301 0.000 0.968 166 G HN 0.320 nan 8.290 nan 0.000 0.481 167 F N -0.399 119.645 119.950 0.157 0.000 2.561 167 F HA 0.545 5.092 4.527 0.032 0.000 0.313 167 F C -0.018 175.879 175.800 0.161 0.000 1.126 167 F CA -0.780 57.319 58.000 0.165 0.000 0.918 167 F CB 2.260 41.391 39.000 0.217 0.000 1.199 167 F HN 0.464 nan 8.300 nan 0.000 0.444 168 c N 1.552 120.307 118.600 0.258 0.000 2.712 168 c HA 0.595 5.188 4.570 0.038 0.000 0.308 168 c C -1.158 173.031 174.090 0.166 0.000 1.201 168 c CA -0.840 55.598 56.329 0.181 0.000 1.554 168 c CB 2.111 44.687 42.510 0.109 0.000 2.117 168 c HN 0.782 nan 8.230 nan 0.000 0.480 169 D N 0.896 121.387 120.400 0.152 0.000 2.593 169 D HA 0.391 5.054 4.640 0.038 0.000 0.251 169 D C 0.119 176.487 176.300 0.115 0.000 1.140 169 D CA 0.026 54.100 54.000 0.123 0.000 0.855 169 D CB 1.819 42.693 40.800 0.122 0.000 1.267 169 D HN 0.758 nan 8.370 nan 0.000 0.532 170 T N -0.212 114.398 114.554 0.093 0.000 3.252 170 T HA 0.104 4.477 4.350 0.038 0.000 0.286 170 T C 1.373 176.120 174.700 0.079 0.000 1.013 170 T CA -0.191 61.965 62.100 0.093 0.000 0.914 170 T CB 0.183 69.100 68.868 0.082 0.000 1.131 170 T HN 0.213 nan 8.240 nan 0.000 0.529 171 T N 2.684 117.275 114.554 0.062 0.000 2.653 171 T HA -0.198 4.175 4.350 0.038 0.000 0.268 171 T C 1.083 175.809 174.700 0.042 0.000 1.035 171 T CA 1.721 63.843 62.100 0.037 0.000 1.154 171 T CB -0.718 68.157 68.868 0.010 0.000 0.862 171 T HN 0.763 nan 8.240 nan 0.000 0.441 172 N N -0.088 118.644 118.700 0.054 0.000 2.756 172 N HA -0.184 4.579 4.740 0.038 0.000 0.248 172 N C -0.088 175.485 175.510 0.105 0.000 1.062 172 N CA 0.225 53.366 53.050 0.151 0.000 0.696 172 N CB -0.231 38.370 38.487 0.190 0.000 0.946 172 N HN 0.268 nan 8.380 nan 0.000 0.548 173 K N -0.296 120.020 120.400 -0.139 0.000 2.438 173 K HA 0.151 4.494 4.320 0.038 0.000 0.206 173 K C 1.173 177.480 176.600 -0.488 0.000 1.081 173 K CA 0.768 56.950 56.287 -0.174 0.000 1.053 173 K CB 0.404 32.833 32.500 -0.119 0.000 0.908 173 K HN 0.477 nan 8.250 nan 0.000 0.556 174 G N 2.001 110.101 108.800 -1.166 0.000 2.153 174 G HA2 -0.258 3.725 3.960 0.038 0.000 0.252 174 G HA3 -0.258 3.725 3.960 0.038 0.000 0.252 174 G C -0.027 174.415 174.900 -0.763 0.000 0.994 174 G CA 0.307 44.495 45.100 -1.519 0.000 0.698 174 G HN 0.194 nan 8.290 nan 0.000 0.521 175 L N -0.264 120.630 121.223 -0.548 0.000 2.334 175 L HA 0.587 4.950 4.340 0.038 0.000 0.276 175 L C 0.906 177.611 176.870 -0.275 0.000 1.014 175 L CA -1.377 53.222 54.840 -0.402 0.000 0.815 175 L CB 1.213 43.132 42.059 -0.234 0.000 1.268 175 L HN 0.072 nan 8.230 nan 0.000 0.428 176 F N 2.561 122.404 119.950 -0.178 0.000 2.604 176 F HA -0.063 4.487 4.527 0.038 0.000 0.393 176 F C 0.711 176.450 175.800 -0.101 0.000 1.043 176 F CA 0.161 58.070 58.000 -0.152 0.000 1.227 176 F CB 0.250 39.146 39.000 -0.173 0.000 1.016 176 F HN 0.448 nan 8.300 nan 0.000 0.556 177 Q N 3.126 123.013 119.800 0.144 0.000 2.359 177 Q HA 0.457 4.820 4.340 0.038 0.000 0.274 177 Q C -1.104 174.947 176.000 0.086 0.000 1.074 177 Q CA -0.929 54.925 55.803 0.085 0.000 0.810 177 Q CB 2.648 31.424 28.738 0.063 0.000 1.342 177 Q HN 0.339 nan 8.270 nan 0.000 0.427 178 V N 1.728 121.679 119.914 0.062 0.000 2.328 178 V HA 0.254 4.397 4.120 0.038 0.000 0.278 178 V C -0.042 176.104 176.094 0.087 0.000 1.021 178 V CA -0.724 61.616 62.300 0.066 0.000 0.838 178 V CB 1.607 33.446 31.823 0.026 0.000 0.999 178 V HN 0.562 nan 8.190 nan 0.000 0.447 179 V N 6.477 126.478 119.914 0.144 0.000 2.498 179 V HA 0.678 4.821 4.120 0.038 0.000 0.279 179 V C 0.407 176.595 176.094 0.157 0.000 1.048 179 V CA 0.320 62.730 62.300 0.183 0.000 0.967 179 V CB 1.820 33.806 31.823 0.272 0.000 0.988 179 V HN 1.076 nan 8.190 nan 0.000 0.473 180 S N 4.672 120.347 115.700 -0.042 0.000 2.634 180 S HA 1.027 5.520 4.470 0.038 0.000 0.296 180 S C -0.333 173.694 174.600 -0.954 0.000 1.104 180 S CA -0.131 57.813 58.200 -0.425 0.000 0.920 180 S CB 2.088 65.111 63.200 -0.295 0.000 1.111 180 S HN 1.601 nan 8.310 nan 0.000 0.493 181 G N -1.268 106.574 108.800 -1.598 0.000 2.451 181 G HA2 0.719 4.702 3.960 0.038 0.000 0.292 181 G HA3 0.719 4.702 3.960 0.038 0.000 0.292 181 G C -0.581 173.546 174.900 -1.288 0.000 1.427 181 G CA -0.178 43.713 45.100 -2.015 0.000 0.792 181 G HN 1.716 nan 8.290 nan 0.000 0.498 182 G N -1.000 107.310 108.800 -0.817 0.000 2.387 182 G HA2 0.763 4.746 3.960 0.038 0.000 0.294 182 G HA3 0.763 4.746 3.960 0.038 0.000 0.294 182 G C -0.849 173.944 174.900 -0.179 0.000 1.509 182 G CA 0.186 45.009 45.100 -0.463 0.000 0.806 182 G HN 1.817 nan 8.290 nan 0.000 0.546 183 M N -0.856 118.590 119.600 -0.257 0.000 2.694 183 M HA 0.668 5.171 4.480 0.038 0.000 0.276 183 M C -1.494 174.858 176.300 0.086 0.000 1.167 183 M CA -1.094 54.246 55.300 0.068 0.000 0.849 183 M CB 1.715 34.388 32.600 0.121 0.000 1.705 183 M HN 0.403 nan 8.290 nan 0.000 0.504 184 V N 2.593 122.673 119.914 0.277 0.000 2.488 184 V HA 0.454 4.597 4.120 0.038 0.000 0.277 184 V C -0.344 175.876 176.094 0.210 0.000 1.046 184 V CA -0.237 62.219 62.300 0.259 0.000 0.986 184 V CB 1.058 33.032 31.823 0.250 0.000 0.989 184 V HN 0.634 nan 8.190 nan 0.000 0.475 185 L N 4.673 126.030 121.223 0.225 0.000 2.356 185 L HA 0.489 4.852 4.340 0.038 0.000 0.277 185 L C -0.051 176.887 176.870 0.113 0.000 0.996 185 L CA -0.320 54.629 54.840 0.182 0.000 0.822 185 L CB 1.923 44.107 42.059 0.208 0.000 1.256 185 L HN 0.626 nan 8.230 nan 0.000 0.413 186 Q N 4.102 123.873 119.800 -0.047 0.000 2.314 186 Q HA 0.503 4.866 4.340 0.038 0.000 0.257 186 Q C -1.412 174.517 176.000 -0.119 0.000 0.975 186 Q CA -0.270 55.337 55.803 -0.327 0.000 0.933 186 Q CB 0.865 29.245 28.738 -0.596 0.000 1.195 186 Q HN 0.551 nan 8.270 nan 0.000 0.426 187 L N 3.122 124.329 121.223 -0.027 0.000 2.333 187 L HA 0.470 4.833 4.340 0.038 0.000 0.269 187 L C -0.272 176.613 176.870 0.025 0.000 1.010 187 L CA -0.919 53.937 54.840 0.027 0.000 0.818 187 L CB 2.124 44.215 42.059 0.053 0.000 1.306 187 L HN 0.638 nan 8.230 nan 0.000 0.430 188 Q N 0.622 120.434 119.800 0.020 0.000 2.241 188 Q HA 0.317 4.680 4.340 0.038 0.000 0.262 188 Q C -0.757 175.264 176.000 0.035 0.000 1.014 188 Q CA -0.861 54.958 55.803 0.026 0.000 0.885 188 Q CB 1.630 30.376 28.738 0.014 0.000 1.311 188 Q HN 0.430 nan 8.270 nan 0.000 0.461 189 Q N -0.048 119.773 119.800 0.035 0.000 2.283 189 Q HA 0.013 4.376 4.340 0.038 0.000 0.301 189 Q C 0.505 176.510 176.000 0.008 0.000 1.063 189 Q CA 1.481 57.299 55.803 0.025 0.000 0.952 189 Q CB -0.044 28.709 28.738 0.025 0.000 1.166 189 Q HN 0.917 nan 8.270 nan 0.000 0.381 190 G N 3.611 112.405 108.800 -0.011 0.000 2.234 190 G HA2 -0.241 3.742 3.960 0.038 0.000 0.260 190 G HA3 -0.241 3.742 3.960 0.038 0.000 0.260 190 G C -0.338 174.559 174.900 -0.005 0.000 0.987 190 G CA 0.199 45.288 45.100 -0.018 0.000 0.625 190 G HN 0.722 nan 8.290 nan 0.000 0.532 191 D N 1.413 121.820 120.400 0.011 0.000 2.443 191 D HA 0.439 5.102 4.640 0.038 0.000 0.239 191 D C 0.860 177.198 176.300 0.063 0.000 1.136 191 D CA 0.685 54.709 54.000 0.040 0.000 0.879 191 D CB 0.511 41.334 40.800 0.038 0.000 1.195 191 D HN 0.573 nan 8.370 nan 0.000 0.443 192 Q N 0.142 120.020 119.800 0.130 0.000 2.345 192 Q HA 0.705 5.068 4.340 0.038 0.000 0.268 192 Q C -1.091 175.077 176.000 0.279 0.000 1.054 192 Q CA -1.027 54.910 55.803 0.222 0.000 0.835 192 Q CB 2.652 31.536 28.738 0.243 0.000 1.339 192 Q HN 0.143 nan 8.270 nan 0.000 0.447 193 V N 1.817 121.923 119.914 0.320 0.000 2.686 193 V HA 0.647 4.790 4.120 0.038 0.000 0.306 193 V C -1.352 174.930 176.094 0.313 0.000 1.065 193 V CA -0.744 61.563 62.300 0.013 0.000 0.894 193 V CB 1.104 32.624 31.823 -0.506 0.000 1.004 193 V HN 0.898 nan 8.190 nan 0.000 0.424 194 W N 3.211 124.508 121.300 -0.006 0.000 2.988 194 W HA 0.867 5.556 4.660 0.048 0.000 0.355 194 W C -2.000 174.397 176.519 -0.204 0.000 1.233 194 W CA -1.185 56.166 57.345 0.011 0.000 1.176 194 W CB 1.118 30.589 29.460 0.018 0.000 1.477 194 W HN 0.301 nan 8.180 nan 0.000 0.582 195 V N 1.989 121.821 119.914 -0.138 0.000 2.394 195 V HA 0.382 4.525 4.120 0.038 0.000 0.282 195 V C -0.367 175.726 176.094 -0.002 0.000 1.031 195 V CA -0.580 61.543 62.300 -0.294 0.000 0.881 195 V CB 1.030 32.547 31.823 -0.510 0.000 0.982 195 V HN 0.607 nan 8.190 nan 0.000 0.451 196 E N 3.400 123.561 120.200 -0.065 0.000 2.238 196 E HA 0.492 4.865 4.350 0.038 0.000 0.267 196 E C -0.788 175.782 176.600 -0.050 0.000 0.887 196 E CA -0.880 55.542 56.400 0.037 0.000 0.769 196 E CB 2.165 31.942 29.700 0.129 0.000 1.187 196 E HN 0.753 nan 8.360 nan 0.000 0.416 197 K N 1.851 122.233 120.400 -0.029 0.000 2.095 197 K HA 0.295 4.638 4.320 0.038 0.000 0.252 197 K C -0.404 176.195 176.600 -0.001 0.000 0.977 197 K CA -0.854 55.415 56.287 -0.030 0.000 0.900 197 K CB 1.216 33.697 32.500 -0.033 0.000 1.060 197 K HN 0.320 nan 8.250 nan 0.000 0.449 198 D N 2.597 123.002 120.400 0.009 0.000 2.348 198 D HA 0.056 4.719 4.640 0.038 0.000 0.253 198 D C -1.392 174.919 176.300 0.018 0.000 1.161 198 D CA -2.100 51.909 54.000 0.016 0.000 0.876 198 D CB 1.292 42.105 40.800 0.022 0.000 1.160 198 D HN 0.324 nan 8.370 nan 0.000 0.459 199 P HA -0.154 nan 4.420 nan 0.000 0.218 199 P C 0.658 177.968 177.300 0.016 0.000 1.146 199 P CA 1.024 64.131 63.100 0.011 0.000 0.813 199 P CB 0.342 32.046 31.700 0.007 0.000 0.778 200 K N -0.487 119.925 120.400 0.020 0.000 2.404 200 K HA 0.135 4.478 4.320 0.038 0.000 0.194 200 K C 0.519 177.142 176.600 0.039 0.000 1.023 200 K CA 0.274 56.574 56.287 0.023 0.000 1.094 200 K CB 0.399 32.910 32.500 0.018 0.000 0.841 200 K HN 0.256 nan 8.250 nan 0.000 0.523 201 K N -0.378 120.052 120.400 0.050 0.000 2.897 201 K HA 0.242 4.585 4.320 0.038 0.000 0.243 201 K C -0.034 176.618 176.600 0.086 0.000 1.189 201 K CA -0.196 56.139 56.287 0.079 0.000 1.032 201 K CB 1.380 33.927 32.500 0.079 0.000 1.302 201 K HN 0.072 nan 8.250 nan 0.000 0.568 202 G N 0.258 109.121 108.800 0.105 0.000 3.815 202 G HA2 -0.055 3.928 3.960 0.038 0.000 0.265 202 G HA3 -0.055 3.928 3.960 0.038 0.000 0.265 202 G C -0.340 174.626 174.900 0.109 0.000 1.026 202 G CA -0.098 45.049 45.100 0.078 0.000 0.868 202 G HN 0.512 nan 8.290 nan 0.000 0.476 203 H N 1.211 120.347 119.070 0.109 0.000 3.017 203 H HA 0.320 4.899 4.556 0.038 0.000 0.276 203 H C -0.793 174.628 175.328 0.156 0.000 1.062 203 H CA 0.371 56.514 56.048 0.160 0.000 1.486 203 H CB 0.306 30.242 29.762 0.291 0.000 1.507 203 H HN 0.018 nan 8.280 nan 0.000 0.508 204 I N 6.870 127.217 120.570 -0.372 0.000 2.406 204 I HA 0.016 4.209 4.170 0.038 0.000 0.290 204 I C -0.351 175.543 176.117 -0.372 0.000 0.999 204 I CA -1.062 60.081 61.300 -0.261 0.000 1.124 204 I CB 1.174 39.089 38.000 -0.143 0.000 1.289 204 I HN 0.530 nan 8.210 nan 0.000 0.441 205 Y N 6.372 126.518 120.300 -0.256 0.000 2.904 205 Y HA -0.073 4.499 4.550 0.038 0.000 0.336 205 Y C 0.219 176.100 175.900 -0.031 0.000 1.263 205 Y CA 0.407 58.479 58.100 -0.047 0.000 1.547 205 Y CB 0.376 38.925 38.460 0.147 0.000 1.272 205 Y HN 0.577 nan 8.280 nan 0.000 0.596 206 Q N 5.299 124.693 119.800 -0.676 0.000 2.327 206 Q HA 0.652 5.014 4.340 0.038 0.000 0.270 206 Q C -0.803 174.682 176.000 -0.858 0.000 1.022 206 Q CA -0.154 55.309 55.803 -0.568 0.000 0.773 206 Q CB 1.377 29.956 28.738 -0.264 0.000 1.251 206 Q HN 1.055 nan 8.270 nan 0.000 0.457 207 G N 0.727 109.157 108.800 -0.617 0.000 2.315 207 G HA2 0.148 4.131 3.960 0.038 0.000 0.294 207 G HA3 0.148 4.131 3.960 0.038 0.000 0.294 207 G C -0.431 174.521 174.900 0.086 0.000 1.300 207 G CA -0.128 44.817 45.100 -0.258 0.000 0.843 207 G HN 0.656 nan 8.290 nan 0.000 0.527 208 S N -1.464 114.339 115.700 0.172 0.000 2.554 208 S HA 0.223 4.716 4.470 0.038 0.000 0.226 208 S C 1.076 175.781 174.600 0.175 0.000 0.980 208 S CA 0.728 59.021 58.200 0.156 0.000 0.939 208 S CB 0.513 63.771 63.200 0.096 0.000 0.832 208 S HN 0.596 nan 8.310 nan 0.000 0.486 209 E N 1.524 121.883 120.200 0.266 0.000 2.158 209 E HA 0.301 4.674 4.350 0.038 0.000 0.191 209 E C 0.832 177.403 176.600 -0.047 0.000 0.982 209 E CA 0.853 57.332 56.400 0.131 0.000 0.823 209 E CB 0.130 29.957 29.700 0.211 0.000 0.766 209 E HN 0.687 nan 8.360 nan 0.000 0.468 210 A N 0.420 123.177 122.820 -0.106 0.000 2.602 210 A HA 0.425 4.768 4.320 0.038 0.000 0.290 210 A C -1.642 175.904 177.584 -0.064 0.000 1.114 210 A CA -0.883 51.008 52.037 -0.242 0.000 0.683 210 A CB 1.549 20.147 19.000 -0.669 0.000 1.281 210 A HN -0.091 nan 8.150 nan 0.000 0.416 211 D N 0.284 120.649 120.400 -0.057 0.000 2.350 211 D HA 0.673 5.335 4.640 0.038 0.000 0.238 211 D C -0.815 175.532 176.300 0.079 0.000 0.989 211 D CA -0.082 53.949 54.000 0.052 0.000 0.921 211 D CB 2.152 42.989 40.800 0.060 0.000 1.297 211 D HN 0.346 nan 8.370 nan 0.000 0.490 212 S N 0.289 116.093 115.700 0.174 0.000 2.500 212 S HA 0.548 5.041 4.470 0.038 0.000 0.301 212 S C -0.755 174.083 174.600 0.397 0.000 1.092 212 S CA -0.712 57.650 58.200 0.269 0.000 1.030 212 S CB 2.258 65.634 63.200 0.292 0.000 1.031 212 S HN 0.263 nan 8.310 nan 0.000 0.483 213 V N 4.081 124.186 119.914 0.319 0.000 2.789 213 V HA 0.751 4.894 4.120 0.038 0.000 0.311 213 V C -1.960 174.061 176.094 -0.121 0.000 1.073 213 V CA -0.749 61.617 62.300 0.109 0.000 0.921 213 V CB 1.783 33.627 31.823 0.035 0.000 1.009 213 V HN 0.800 nan 8.190 nan 0.000 0.426 214 F N 5.099 124.582 119.950 -0.779 0.000 2.493 214 F HA 0.838 5.386 4.527 0.035 0.000 0.329 214 F C -0.178 175.295 175.800 -0.544 0.000 1.126 214 F CA -0.639 56.904 58.000 -0.762 0.000 0.937 214 F CB 1.892 40.038 39.000 -1.424 0.000 1.146 214 F HN 0.478 nan 8.300 nan 0.000 0.442 215 S N 2.490 117.827 115.700 -0.606 0.000 2.599 215 S HA 0.983 5.476 4.470 0.038 0.000 0.287 215 S C -0.522 173.381 174.600 -1.161 0.000 1.105 215 S CA -0.584 56.966 58.200 -1.082 0.000 0.899 215 S CB 2.013 64.921 63.200 -0.486 0.000 1.100 215 S HN 1.084 nan 8.310 nan 0.000 0.482 216 G N 0.903 108.894 108.800 -1.348 0.000 2.667 216 G HA2 0.683 4.666 3.960 0.038 0.000 0.294 216 G HA3 0.683 4.666 3.960 0.038 0.000 0.294 216 G C -1.814 172.805 174.900 -0.469 0.000 1.467 216 G CA -0.739 43.803 45.100 -0.931 0.000 0.852 216 G HN 0.729 nan 8.290 nan 0.000 0.521 217 F N -0.450 119.244 119.950 -0.426 0.000 2.678 217 F HA 0.747 5.299 4.527 0.042 0.000 0.308 217 F C -1.170 174.522 175.800 -0.181 0.000 1.118 217 F CA -1.672 56.233 58.000 -0.158 0.000 0.959 217 F CB 1.480 40.398 39.000 -0.137 0.000 1.305 217 F HN 0.550 nan 8.300 nan 0.000 0.443 218 L N 3.454 124.686 121.223 0.015 0.000 2.410 218 L HA 0.398 4.761 4.340 0.038 0.000 0.273 218 L C -0.043 176.759 176.870 -0.113 0.000 1.152 218 L CA 0.223 54.757 54.840 -0.510 0.000 0.855 218 L CB 0.362 42.169 42.059 -0.419 0.000 1.129 218 L HN 0.842 nan 8.230 nan 0.000 0.463 219 I N 4.455 124.913 120.570 -0.188 0.000 2.364 219 I HA 0.099 4.292 4.170 0.038 0.000 0.241 219 I C -0.085 176.122 176.117 0.148 0.000 1.082 219 I CA 0.589 61.926 61.300 0.062 0.000 1.401 219 I CB -0.041 38.000 38.000 0.069 0.000 1.126 219 I HN 0.664 nan 8.210 nan 0.000 0.429 220 F N -0.183 119.752 119.950 -0.024 0.000 2.641 220 F HA 0.651 5.197 4.527 0.033 0.000 0.308 220 F C -3.293 172.531 175.800 0.041 0.000 1.105 220 F CA -2.838 55.163 58.000 0.003 0.000 0.964 220 F CB 0.510 39.518 39.000 0.013 0.000 1.294 220 F HN -0.308 nan 8.300 nan 0.000 0.442 221 P HA 0.329 nan 4.420 nan 0.000 0.278 221 P C -0.855 176.582 177.300 0.228 0.000 1.238 221 P CA -0.202 62.965 63.100 0.112 0.000 0.794 221 P CB 1.824 33.595 31.700 0.118 0.000 0.955 222 S N 0.000 115.784 115.700 0.140 0.000 2.498 222 S HA 0.000 4.493 4.470 0.038 0.000 0.327 222 S CA 0.000 58.315 58.200 0.192 0.000 1.107 222 S CB 0.000 63.286 63.200 0.143 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517