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 2jg9_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 0.000 176.029 176.000 0.048 0.000 1.003 90 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 90 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 91 P HA 0.615 nan 4.420 nan 0.000 0.267 91 P C -0.242 177.105 177.300 0.079 0.000 1.209 91 P CA 0.286 63.434 63.100 0.079 0.000 0.763 91 P CB 0.550 32.303 31.700 0.089 0.000 0.816 92 R N 2.876 123.432 120.500 0.093 0.000 2.795 92 R HA 0.418 4.761 4.340 0.004 0.000 0.320 92 R C -2.756 173.630 176.300 0.143 0.000 1.223 92 R CA -1.302 54.853 56.100 0.092 0.000 1.305 92 R CB -0.679 29.658 30.300 0.062 0.000 1.318 92 R HN 0.446 nan 8.270 nan 0.000 0.636 93 P HA 0.570 nan 4.420 nan 0.000 0.276 93 P C -0.799 176.718 177.300 0.360 0.000 1.243 93 P CA -0.052 63.241 63.100 0.321 0.000 0.768 93 P CB 1.785 33.759 31.700 0.457 0.000 0.856 94 A N 3.624 126.655 122.820 0.353 0.000 2.565 94 A HA 0.701 5.023 4.320 0.004 0.000 0.298 94 A C -1.525 176.253 177.584 0.324 0.000 1.062 94 A CA -0.566 51.652 52.037 0.300 0.000 0.723 94 A CB 0.621 19.714 19.000 0.154 0.000 1.282 94 A HN 0.490 nan 8.150 nan 0.000 0.400 95 F N -0.215 119.760 119.950 0.041 0.000 2.654 95 F HA 0.898 5.427 4.527 0.004 0.000 0.308 95 F C -0.622 175.090 175.800 -0.147 0.000 1.108 95 F CA -0.615 57.369 58.000 -0.026 0.000 0.957 95 F CB 1.562 40.567 39.000 0.008 0.000 1.309 95 F HN 0.457 nan 8.300 nan 0.000 0.446 96 S N 1.443 117.047 115.700 -0.159 0.000 2.547 96 S HA 0.928 5.401 4.470 0.004 0.000 0.281 96 S C -1.095 173.472 174.600 -0.056 0.000 1.118 96 S CA -0.492 57.540 58.200 -0.280 0.000 0.947 96 S CB 1.708 64.793 63.200 -0.192 0.000 1.053 96 S HN 1.108 nan 8.310 nan 0.000 0.482 97 A N 2.524 125.274 122.820 -0.117 0.000 2.475 97 A HA 0.926 5.248 4.320 0.004 0.000 0.301 97 A C -0.683 176.993 177.584 0.153 0.000 1.059 97 A CA -0.853 51.200 52.037 0.028 0.000 0.710 97 A CB 0.911 19.882 19.000 -0.049 0.000 1.288 97 A HN 0.915 nan 8.150 nan 0.000 0.408 98 I N -1.707 119.029 120.570 0.276 0.000 3.108 98 I HA 0.709 4.882 4.170 0.004 0.000 0.312 98 I C -0.378 175.952 176.117 0.355 0.000 1.095 98 I CA -1.197 60.315 61.300 0.354 0.000 1.000 98 I CB 1.887 40.007 38.000 0.199 0.000 1.229 98 I HN 0.562 nan 8.210 nan 0.000 0.454 99 R N 1.752 122.408 120.500 0.259 0.000 2.297 99 R HA 0.506 4.848 4.340 0.004 0.000 0.308 99 R C -0.199 176.146 176.300 0.076 0.000 1.029 99 R CA -0.320 55.835 56.100 0.092 0.000 0.929 99 R CB 1.886 32.161 30.300 -0.041 0.000 1.046 99 R HN 0.754 nan 8.270 nan 0.000 0.461 100 R N 0.906 121.438 120.500 0.053 0.000 3.718 100 R HA 0.050 4.393 4.340 0.004 0.000 0.136 100 R C 0.168 176.475 176.300 0.011 0.000 0.698 100 R CA -0.130 55.992 56.100 0.038 0.000 1.110 100 R CB 0.158 30.493 30.300 0.059 0.000 1.594 100 R HN 0.310 nan 8.270 nan 0.000 0.490 101 N N 2.239 120.951 118.700 0.019 0.000 2.818 101 N HA 0.184 4.927 4.740 0.004 0.000 0.301 101 N C -2.738 172.773 175.510 0.000 0.000 1.821 101 N CA -1.971 51.081 53.050 0.004 0.000 0.930 101 N CB 0.961 39.456 38.487 0.014 0.000 1.263 101 N HN -0.026 nan 8.380 nan 0.000 0.487 102 P HA 0.297 nan 4.420 nan 0.000 0.276 102 P C -2.683 174.597 177.300 -0.034 0.000 1.235 102 P CA -1.079 62.002 63.100 -0.032 0.000 0.772 102 P CB 0.421 32.070 31.700 -0.086 0.000 0.871 103 P HA 0.187 nan 4.420 nan 0.000 0.267 103 P C -0.178 177.096 177.300 -0.044 0.000 1.205 103 P CA 0.542 63.627 63.100 -0.025 0.000 0.765 103 P CB 0.182 31.874 31.700 -0.013 0.000 0.828 104 M N 2.725 122.298 119.600 -0.044 0.000 2.294 104 M HA 0.663 5.145 4.480 0.004 0.000 0.335 104 M C 0.384 176.658 176.300 -0.044 0.000 1.079 104 M CA -0.152 55.117 55.300 -0.051 0.000 0.982 104 M CB 1.231 33.801 32.600 -0.050 0.000 1.651 104 M HN 0.614 nan 8.290 nan 0.000 0.437 105 G N 1.162 109.934 108.800 -0.047 0.000 2.282 105 G HA2 0.485 4.448 3.960 0.004 0.000 0.274 105 G HA3 0.485 4.448 3.960 0.004 0.000 0.274 105 G C -0.513 174.358 174.900 -0.049 0.000 1.718 105 G CA 0.200 45.275 45.100 -0.042 0.000 0.927 105 G HN 1.126 nan 8.290 nan 0.000 0.733 106 G N 1.002 109.776 108.800 -0.042 0.000 2.757 106 G HA2 0.025 3.988 3.960 0.004 0.000 0.638 106 G HA3 0.025 3.988 3.960 0.004 0.000 0.638 106 G C 0.313 175.190 174.900 -0.038 0.000 1.344 106 G CA 0.351 45.424 45.100 -0.045 0.000 0.855 106 G HN 1.335 nan 8.290 nan 0.000 0.537 107 N N -1.154 117.530 118.700 -0.027 0.000 2.205 107 N HA 0.166 4.908 4.740 0.004 0.000 0.201 107 N C 0.784 176.303 175.510 0.016 0.000 1.128 107 N CA 0.463 53.511 53.050 -0.003 0.000 0.867 107 N CB 0.872 39.372 38.487 0.020 0.000 0.996 107 N HN 0.501 nan 8.380 nan 0.000 0.503 108 V N 2.007 121.911 119.914 -0.016 0.000 2.508 108 V HA 0.099 4.221 4.120 0.004 0.000 0.281 108 V C 0.469 176.550 176.094 -0.021 0.000 1.041 108 V CA -0.430 61.873 62.300 0.004 0.000 1.016 108 V CB 1.440 33.156 31.823 -0.178 0.000 0.984 108 V HN -0.142 nan 8.190 nan 0.000 0.478 109 V N 7.258 127.173 119.914 0.002 0.000 2.427 109 V HA 0.288 4.410 4.120 0.004 0.000 0.268 109 V C 0.241 176.287 176.094 -0.080 0.000 1.046 109 V CA -0.083 62.144 62.300 -0.122 0.000 0.970 109 V CB 0.747 32.452 31.823 -0.196 0.000 1.001 109 V HN 0.592 nan 8.190 nan 0.000 0.476 110 I N 5.710 126.197 120.570 -0.138 0.000 2.315 110 I HA 0.351 4.524 4.170 0.004 0.000 0.291 110 I C -0.656 175.434 176.117 -0.044 0.000 1.006 110 I CA -0.163 61.147 61.300 0.017 0.000 1.265 110 I CB 0.960 38.959 38.000 -0.001 0.000 1.387 110 I HN 0.432 nan 8.210 nan 0.000 0.475 111 F N 5.055 125.184 119.950 0.299 0.000 2.335 111 F HA 0.160 4.688 4.527 0.003 0.000 0.365 111 F C 1.524 177.512 175.800 0.313 0.000 1.122 111 F CA -0.860 57.308 58.000 0.280 0.000 1.151 111 F CB 0.348 39.522 39.000 0.289 0.000 1.282 111 F HN 0.514 nan 8.300 nan 0.000 0.513 112 D N -0.009 120.567 120.400 0.293 0.000 2.323 112 D HA -0.053 4.590 4.640 0.004 0.000 0.209 112 D C 0.126 176.566 176.300 0.234 0.000 0.973 112 D CA 0.480 54.618 54.000 0.231 0.000 0.874 112 D CB 0.066 40.941 40.800 0.125 0.000 0.930 112 D HN 0.285 nan 8.370 nan 0.000 0.521 113 T N 1.573 116.269 114.554 0.238 0.000 2.770 113 T HA 0.358 4.710 4.350 0.004 0.000 0.297 113 T C -0.148 174.674 174.700 0.204 0.000 0.997 113 T CA -0.550 61.663 62.100 0.189 0.000 0.949 113 T CB 2.252 71.207 68.868 0.144 0.000 0.941 113 T HN -0.142 nan 8.240 nan 0.000 0.457 114 V N 5.604 125.636 119.914 0.197 0.000 2.498 114 V HA 0.216 4.338 4.120 0.004 0.000 0.279 114 V C 0.853 177.026 176.094 0.131 0.000 1.048 114 V CA -0.364 62.051 62.300 0.191 0.000 0.967 114 V CB 1.000 32.952 31.823 0.215 0.000 0.988 114 V HN 0.798 nan 8.190 nan 0.000 0.473 115 I N 2.507 123.140 120.570 0.106 0.000 3.039 115 I HA 0.150 4.322 4.170 0.004 0.000 0.270 115 I C 0.829 176.988 176.117 0.071 0.000 1.150 115 I CA 1.050 62.393 61.300 0.072 0.000 1.448 115 I CB 0.057 38.081 38.000 0.041 0.000 1.197 115 I HN 0.600 nan 8.210 nan 0.000 0.450 116 T N 1.703 116.309 114.554 0.087 0.000 2.952 116 T HA 0.375 4.727 4.350 0.004 0.000 0.305 116 T C -0.401 174.405 174.700 0.176 0.000 1.064 116 T CA -0.409 61.749 62.100 0.097 0.000 1.008 116 T CB 2.314 71.212 68.868 0.050 0.000 1.078 116 T HN -0.053 nan 8.240 nan 0.000 0.459 117 N N 2.160 120.968 118.700 0.180 0.000 2.679 117 N HA 0.124 4.866 4.740 0.004 0.000 0.240 117 N C -1.001 174.616 175.510 0.179 0.000 1.537 117 N CA -0.430 52.760 53.050 0.232 0.000 0.793 117 N CB 0.918 39.536 38.487 0.218 0.000 1.391 117 N HN 0.570 nan 8.380 nan 0.000 0.524 118 Q N 1.525 121.429 119.800 0.175 0.000 2.297 118 Q HA 0.175 4.518 4.340 0.004 0.000 0.267 118 Q C 0.211 176.299 176.000 0.147 0.000 1.006 118 Q CA 0.782 56.667 55.803 0.136 0.000 0.896 118 Q CB 0.366 29.172 28.738 0.113 0.000 1.186 118 Q HN 0.367 nan 8.270 nan 0.000 0.392 119 E N 2.485 122.749 120.200 0.107 0.000 3.801 119 E HA -0.308 4.045 4.350 0.004 0.000 0.319 119 E C -0.434 176.209 176.600 0.072 0.000 0.784 119 E CA 0.842 57.296 56.400 0.089 0.000 1.183 119 E CB -1.385 28.380 29.700 0.108 0.000 1.601 119 E HN 0.909 nan 8.360 nan 0.000 0.441 120 E N -1.034 119.219 120.200 0.089 0.000 2.360 120 E HA -0.203 4.149 4.350 0.004 0.000 0.238 120 E C -1.304 175.301 176.600 0.008 0.000 1.186 120 E CA 1.081 57.520 56.400 0.065 0.000 0.719 120 E CB -0.625 29.097 29.700 0.037 0.000 1.236 120 E HN 0.475 nan 8.360 nan 0.000 0.386 121 P HA -0.156 nan 4.420 nan 0.000 0.222 121 P C 0.216 177.371 177.300 -0.240 0.000 1.153 121 P CA 0.920 63.906 63.100 -0.190 0.000 0.798 121 P CB 0.110 31.715 31.700 -0.158 0.000 0.796 122 Y N 1.968 122.125 120.300 -0.238 0.000 2.320 122 Y HA 0.295 4.847 4.550 0.004 0.000 0.334 122 Y C 0.044 175.856 175.900 -0.146 0.000 1.055 122 Y CA -0.651 57.252 58.100 -0.329 0.000 1.143 122 Y CB 0.851 38.893 38.460 -0.696 0.000 1.193 122 Y HN -0.127 nan 8.280 nan 0.000 0.477 123 Q N 5.272 124.523 119.800 -0.914 0.000 2.372 123 Q HA 0.182 4.525 4.340 0.004 0.000 0.259 123 Q C 0.294 175.749 176.000 -0.910 0.000 0.993 123 Q CA -0.731 54.675 55.803 -0.661 0.000 0.854 123 Q CB 0.859 29.278 28.738 -0.532 0.000 1.231 123 Q HN 0.799 nan 8.270 nan 0.000 0.462 124 N N 1.804 120.290 118.700 -0.357 0.000 2.494 124 N HA -0.202 4.540 4.740 0.004 0.000 0.182 124 N C 1.097 176.602 175.510 -0.009 0.000 1.076 124 N CA 1.289 54.317 53.050 -0.036 0.000 0.908 124 N CB -0.225 38.395 38.487 0.222 0.000 0.967 124 N HN 0.770 nan 8.380 nan 0.000 0.449 125 H N -1.246 117.767 119.070 -0.095 0.000 2.497 125 H HA 0.263 4.822 4.556 0.005 0.000 0.282 125 H C 1.651 176.927 175.328 -0.087 0.000 1.003 125 H CA 1.048 57.056 56.048 -0.067 0.000 1.307 125 H CB -0.135 29.585 29.762 -0.070 0.000 1.437 125 H HN 0.288 nan 8.280 nan 0.000 0.544 126 S N -1.171 114.086 115.700 -0.737 0.000 2.505 126 S HA 0.291 4.764 4.470 0.004 0.000 0.216 126 S C 1.825 176.256 174.600 -0.282 0.000 1.018 126 S CA 0.057 57.953 58.200 -0.507 0.000 0.911 126 S CB 0.182 62.997 63.200 -0.641 0.000 0.818 126 S HN 0.832 nan 8.310 nan 0.000 0.497 127 G N 1.528 110.195 108.800 -0.222 0.000 2.143 127 G HA2 -0.253 3.709 3.960 0.004 0.000 0.248 127 G HA3 -0.253 3.709 3.960 0.004 0.000 0.248 127 G C -0.044 175.008 174.900 0.253 0.000 0.991 127 G CA 0.028 45.228 45.100 0.167 0.000 0.689 127 G HN 0.606 nan 8.290 nan 0.000 0.522 128 R N -0.790 119.624 120.500 -0.144 0.000 2.445 128 R HA 0.595 4.937 4.340 0.004 0.000 0.308 128 R C -0.476 175.837 176.300 0.022 0.000 0.961 128 R CA -0.906 55.239 56.100 0.075 0.000 0.862 128 R CB 1.318 31.570 30.300 -0.079 0.000 1.144 128 R HN 0.182 nan 8.270 nan 0.000 0.447 129 F N 3.271 123.299 119.950 0.131 0.000 2.410 129 F HA 0.341 4.871 4.527 0.005 0.000 0.348 129 F C -0.600 175.194 175.800 -0.009 0.000 1.106 129 F CA -0.459 57.534 58.000 -0.011 0.000 1.163 129 F CB 0.949 39.983 39.000 0.057 0.000 1.129 129 F HN 0.095 nan 8.300 nan 0.000 0.516 130 V N 6.891 126.311 119.914 -0.823 0.000 2.409 130 V HA 0.160 4.283 4.120 0.004 0.000 0.291 130 V C -0.363 175.176 176.094 -0.925 0.000 1.020 130 V CA -1.105 60.835 62.300 -0.600 0.000 0.848 130 V CB 1.194 32.812 31.823 -0.340 0.000 0.990 130 V HN 1.019 nan 8.190 nan 0.000 0.430 131 C N 4.662 123.647 119.300 -0.525 0.000 2.627 131 C HA 0.285 4.747 4.460 0.004 0.000 0.404 131 C C 1.751 176.653 174.990 -0.147 0.000 1.340 131 C CA 0.577 59.414 59.018 -0.301 0.000 1.758 131 C CB -0.285 27.414 27.740 -0.068 0.000 2.501 131 C HN 1.049 nan 8.230 nan 0.000 0.588 132 T N 3.839 118.349 114.554 -0.072 0.000 3.044 132 T HA 0.073 4.426 4.350 0.004 0.000 0.237 132 T C 0.431 175.181 174.700 0.083 0.000 1.001 132 T CA 0.483 62.584 62.100 0.002 0.000 1.160 132 T CB 0.096 68.965 68.868 0.001 0.000 0.889 132 T HN 0.557 nan 8.240 nan 0.000 0.442 133 V N 4.822 124.843 119.914 0.178 0.000 2.408 133 V HA 0.288 4.410 4.120 0.004 0.000 0.267 133 V C -2.429 173.827 176.094 0.270 0.000 1.047 133 V CA -2.083 60.341 62.300 0.207 0.000 0.937 133 V CB 0.808 32.765 31.823 0.223 0.000 0.999 133 V HN 0.225 nan 8.190 nan 0.000 0.472 134 P HA 0.478 nan 4.420 nan 0.000 0.271 134 P C 0.358 177.734 177.300 0.126 0.000 1.220 134 P CA 0.575 63.768 63.100 0.155 0.000 0.768 134 P CB 0.921 32.673 31.700 0.088 0.000 0.848 135 G N 1.620 110.475 108.800 0.091 0.000 2.344 135 G HA2 0.216 4.178 3.960 0.004 0.000 0.282 135 G HA3 0.216 4.178 3.960 0.004 0.000 0.282 135 G C -2.004 172.725 174.900 -0.285 0.000 1.281 135 G CA -0.646 44.385 45.100 -0.115 0.000 0.877 135 G HN 0.234 nan 8.290 nan 0.000 0.494 136 Y N 0.145 120.138 120.300 -0.512 0.000 2.326 136 Y HA 0.700 5.251 4.550 0.003 0.000 0.337 136 Y C -0.307 175.313 175.900 -0.466 0.000 1.023 136 Y CA -0.068 57.752 58.100 -0.468 0.000 1.143 136 Y CB 1.441 39.363 38.460 -0.898 0.000 1.183 136 Y HN 0.463 nan 8.280 nan 0.000 0.485 137 Y N 1.653 121.907 120.300 -0.077 0.000 2.524 137 Y HA 0.382 4.934 4.550 0.003 0.000 0.344 137 Y C -1.053 174.641 175.900 -0.344 0.000 1.012 137 Y CA -1.376 56.562 58.100 -0.271 0.000 1.068 137 Y CB 1.537 39.772 38.460 -0.375 0.000 1.249 137 Y HN 0.483 nan 8.280 nan 0.000 0.468 138 Y N 2.696 122.568 120.300 -0.713 0.000 2.352 138 Y HA 0.621 5.172 4.550 0.002 0.000 0.339 138 Y C -1.813 173.464 175.900 -1.039 0.000 0.992 138 Y CA -1.937 55.713 58.100 -0.750 0.000 1.100 138 Y CB 0.586 38.483 38.460 -0.937 0.000 1.192 138 Y HN 0.440 nan 8.280 nan 0.000 0.458 139 F N 2.984 122.335 119.950 -0.998 0.000 2.551 139 F HA 0.642 5.171 4.527 0.003 0.000 0.316 139 F C 0.115 175.427 175.800 -0.815 0.000 1.089 139 F CA -0.712 56.862 58.000 -0.710 0.000 0.915 139 F CB 2.444 41.300 39.000 -0.240 0.000 1.186 139 F HN 0.374 nan 8.300 nan 0.000 0.456 140 T N 3.051 117.413 114.554 -0.320 0.000 2.868 140 T HA 0.757 5.110 4.350 0.004 0.000 0.306 140 T C -1.734 172.971 174.700 0.009 0.000 1.224 140 T CA -0.544 61.382 62.100 -0.290 0.000 1.012 140 T CB 0.987 69.662 68.868 -0.321 0.000 1.221 140 T HN 0.455 nan 8.240 nan 0.000 0.499 141 F N 1.018 120.919 119.950 -0.082 0.000 2.613 141 F HA 0.876 5.405 4.527 0.003 0.000 0.310 141 F C -1.309 174.463 175.800 -0.046 0.000 1.085 141 F CA -1.144 56.834 58.000 -0.036 0.000 0.945 141 F CB 1.722 40.706 39.000 -0.025 0.000 1.298 141 F HN 0.354 nan 8.300 nan 0.000 0.455 142 Q N 2.181 122.114 119.800 0.221 0.000 2.337 142 Q HA 0.660 5.002 4.340 0.004 0.000 0.260 142 Q C -1.503 174.656 176.000 0.265 0.000 0.982 142 Q CA -0.456 55.442 55.803 0.158 0.000 0.734 142 Q CB 2.487 31.251 28.738 0.044 0.000 1.272 142 Q HN 0.690 nan 8.270 nan 0.000 0.461 143 V N 2.412 122.520 119.914 0.323 0.000 2.604 143 V HA 0.483 4.605 4.120 0.004 0.000 0.305 143 V C -0.965 175.239 176.094 0.182 0.000 1.043 143 V CA -0.953 61.512 62.300 0.275 0.000 0.888 143 V CB 1.936 33.922 31.823 0.273 0.000 0.995 143 V HN 0.592 nan 8.190 nan 0.000 0.429 144 L N 3.933 125.242 121.223 0.143 0.000 2.292 144 L HA 0.768 5.110 4.340 0.004 0.000 0.284 144 L C 0.099 177.081 176.870 0.187 0.000 1.065 144 L CA 0.952 55.857 54.840 0.109 0.000 0.806 144 L CB 1.449 43.513 42.059 0.009 0.000 1.175 144 L HN 0.790 nan 8.230 nan 0.000 0.431 145 S N 2.693 118.528 115.700 0.225 0.000 2.661 145 S HA 0.553 5.026 4.470 0.004 0.000 0.285 145 S C -0.068 174.706 174.600 0.290 0.000 1.138 145 S CA -0.385 58.021 58.200 0.343 0.000 0.855 145 S CB 1.676 65.054 63.200 0.297 0.000 1.136 145 S HN 0.759 nan 8.310 nan 0.000 0.484 146 Q N 0.102 120.043 119.800 0.234 0.000 2.185 146 Q HA 0.259 4.601 4.340 0.004 0.000 0.234 146 Q C -0.304 175.152 176.000 -0.907 0.000 0.819 146 Q CA -0.002 55.547 55.803 -0.424 0.000 0.961 146 Q CB 0.946 29.331 28.738 -0.588 0.000 1.140 146 Q HN 0.786 nan 8.270 nan 0.000 0.492 147 W N 0.731 122.010 121.300 -0.034 0.000 4.478 147 W HA 0.300 4.961 4.660 0.002 0.000 0.466 147 W C -0.107 176.432 176.519 0.033 0.000 3.462 147 W CA -0.428 56.869 57.345 -0.080 0.000 1.151 147 W CB 0.585 29.899 29.460 -0.243 0.000 2.118 147 W HN -0.301 nan 8.180 nan 0.000 0.352 148 E N 1.245 121.658 120.200 0.354 0.000 2.199 148 E HA 0.513 4.866 4.350 0.004 0.000 0.265 148 E C -1.451 175.285 176.600 0.225 0.000 0.882 148 E CA -0.593 55.945 56.400 0.230 0.000 0.759 148 E CB 2.754 32.556 29.700 0.170 0.000 1.148 148 E HN 0.086 nan 8.360 nan 0.000 0.412 149 I N 2.246 122.927 120.570 0.183 0.000 2.582 149 I HA 0.446 4.619 4.170 0.004 0.000 0.292 149 I C -1.501 174.693 176.117 0.130 0.000 1.066 149 I CA -0.622 60.772 61.300 0.156 0.000 1.053 149 I CB 1.229 39.328 38.000 0.164 0.000 1.241 149 I HN 0.611 nan 8.210 nan 0.000 0.421 150 c N 7.448 126.107 118.600 0.098 0.000 2.431 150 c HA 0.665 5.237 4.570 0.004 0.000 0.321 150 c C -0.556 173.569 174.090 0.059 0.000 1.202 150 c CA -0.595 55.791 56.329 0.093 0.000 1.398 150 c CB 1.105 43.654 42.510 0.064 0.000 2.047 150 c HN 0.558 nan 8.230 nan 0.000 0.465 151 L N 2.616 123.889 121.223 0.084 0.000 2.388 151 L HA 0.789 5.131 4.340 0.004 0.000 0.264 151 L C -0.142 176.765 176.870 0.062 0.000 0.998 151 L CA -0.151 54.666 54.840 -0.037 0.000 0.817 151 L CB 1.980 43.839 42.059 -0.333 0.000 1.338 151 L HN 0.597 nan 8.230 nan 0.000 0.414 152 S N 1.783 117.459 115.700 -0.038 0.000 2.538 152 S HA 0.658 5.130 4.470 0.004 0.000 0.288 152 S C -0.747 173.805 174.600 -0.080 0.000 1.108 152 S CA -0.558 57.654 58.200 0.020 0.000 0.971 152 S CB 1.108 64.279 63.200 -0.048 0.000 1.041 152 S HN 0.453 nan 8.310 nan 0.000 0.483 153 I N 4.466 125.052 120.570 0.026 0.000 2.379 153 I HA 0.302 4.474 4.170 0.004 0.000 0.290 153 I C -0.465 175.467 176.117 -0.308 0.000 1.063 153 I CA -0.359 60.851 61.300 -0.150 0.000 1.351 153 I CB 1.039 39.033 38.000 -0.010 0.000 1.410 153 I HN 0.294 nan 8.210 nan 0.000 0.505 154 V N 5.488 125.031 119.914 -0.619 0.000 2.667 154 V HA 0.579 4.701 4.120 0.004 0.000 0.308 154 V C 0.095 175.550 176.094 -1.065 0.000 1.048 154 V CA -0.454 61.347 62.300 -0.831 0.000 0.928 154 V CB 1.957 33.103 31.823 -1.129 0.000 1.004 154 V HN 0.865 nan 8.190 nan 0.000 0.444 155 S N 1.980 117.234 115.700 -0.745 0.000 2.671 155 S HA 0.911 5.383 4.470 0.004 0.000 0.299 155 S C -0.523 173.897 174.600 -0.300 0.000 1.116 155 S CA -0.277 57.593 58.200 -0.550 0.000 0.912 155 S CB 2.167 65.196 63.200 -0.285 0.000 1.130 155 S HN 1.245 nan 8.310 nan 0.000 0.501 156 S N 0.017 115.710 115.700 -0.012 0.000 2.570 156 S HA 0.807 5.279 4.470 0.004 0.000 0.286 156 S C -0.829 173.812 174.600 0.068 0.000 1.099 156 S CA -0.505 57.765 58.200 0.116 0.000 0.913 156 S CB 1.425 64.813 63.200 0.315 0.000 1.085 156 S HN 1.688 nan 8.310 nan 0.000 0.480 157 S N 1.531 117.261 115.700 0.050 0.000 2.677 157 S HA 0.549 5.021 4.470 0.004 0.000 0.283 157 S C -0.182 174.437 174.600 0.031 0.000 1.159 157 S CA -0.735 57.484 58.200 0.032 0.000 1.001 157 S CB 0.510 63.719 63.200 0.016 0.000 1.032 157 S HN 1.012 nan 8.310 nan 0.000 0.487 158 R N 2.974 123.490 120.500 0.026 0.000 3.641 158 R HA -0.187 4.156 4.340 0.004 0.000 0.286 158 R C 1.199 177.513 176.300 0.025 0.000 1.153 158 R CA 0.934 57.046 56.100 0.020 0.000 0.775 158 R CB -2.181 28.129 30.300 0.016 0.000 1.215 158 R HN 1.913 nan 8.270 nan 0.000 0.474 159 G N -1.336 107.486 108.800 0.038 0.000 2.179 159 G HA2 -0.334 3.628 3.960 0.004 0.000 0.260 159 G HA3 -0.334 3.628 3.960 0.004 0.000 0.260 159 G C -0.086 174.848 174.900 0.057 0.000 0.977 159 G CA 0.462 45.587 45.100 0.041 0.000 0.641 159 G HN 0.285 nan 8.290 nan 0.000 0.533 160 Q N 0.639 120.473 119.800 0.057 0.000 2.274 160 Q HA 0.566 4.908 4.340 0.004 0.000 0.256 160 Q C 0.474 176.521 176.000 0.079 0.000 0.927 160 Q CA -0.514 55.323 55.803 0.057 0.000 0.939 160 Q CB 1.995 30.754 28.738 0.034 0.000 1.201 160 Q HN 0.242 nan 8.270 nan 0.000 0.426 161 V N 3.747 123.722 119.914 0.103 0.000 2.637 161 V HA 0.134 4.256 4.120 0.004 0.000 0.296 161 V C 0.577 176.683 176.094 0.020 0.000 1.046 161 V CA -0.020 62.350 62.300 0.117 0.000 1.066 161 V CB 0.356 32.286 31.823 0.178 0.000 0.968 161 V HN 0.557 nan 8.190 nan 0.000 0.483 162 R N 4.951 125.418 120.500 -0.054 0.000 2.320 162 R HA 0.459 4.801 4.340 0.004 0.000 0.319 162 R C -0.440 175.782 176.300 -0.130 0.000 0.969 162 R CA -0.820 55.233 56.100 -0.078 0.000 0.857 162 R CB 1.346 31.598 30.300 -0.081 0.000 1.160 162 R HN 0.584 nan 8.270 nan 0.000 0.491 163 R N 0.947 121.395 120.500 -0.087 0.000 2.615 163 R HA 0.349 4.692 4.340 0.004 0.000 0.270 163 R C 0.212 176.455 176.300 -0.094 0.000 1.081 163 R CA -0.163 55.878 56.100 -0.098 0.000 1.154 163 R CB 1.457 31.724 30.300 -0.055 0.000 1.063 163 R HN 0.501 nan 8.270 nan 0.000 0.519 164 S N -0.255 115.387 115.700 -0.097 0.000 2.973 164 S HA 0.475 4.947 4.470 0.004 0.000 0.317 164 S C -1.150 173.402 174.600 -0.080 0.000 1.196 164 S CA -0.649 57.505 58.200 -0.076 0.000 0.894 164 S CB 0.397 63.551 63.200 -0.077 0.000 1.292 164 S HN 0.199 nan 8.310 nan 0.000 0.614 165 L N 1.608 122.782 121.223 -0.082 0.000 2.472 165 L HA 0.603 4.946 4.340 0.004 0.000 0.260 165 L C 1.136 177.854 176.870 -0.253 0.000 1.209 165 L CA 0.605 55.328 54.840 -0.196 0.000 0.817 165 L CB -0.047 41.853 42.059 -0.266 0.000 1.106 165 L HN 0.779 nan 8.230 nan 0.000 0.479 166 G N -0.346 108.192 108.800 -0.436 0.000 2.630 166 G HA2 0.754 4.716 3.960 0.004 0.000 0.296 166 G HA3 0.754 4.716 3.960 0.004 0.000 0.296 166 G C -1.787 172.720 174.900 -0.656 0.000 1.285 166 G CA -0.336 44.572 45.100 -0.319 0.000 0.958 166 G HN 0.234 nan 8.290 nan 0.000 0.479 167 F N -0.549 119.489 119.950 0.146 0.000 2.588 167 F HA 0.490 5.021 4.527 0.007 0.000 0.318 167 F C -0.097 175.797 175.800 0.158 0.000 1.155 167 F CA -0.815 57.281 58.000 0.159 0.000 0.967 167 F CB 2.013 41.146 39.000 0.221 0.000 1.236 167 F HN 0.496 nan 8.300 nan 0.000 0.455 168 c N 1.460 120.214 118.600 0.257 0.000 2.634 168 c HA 0.642 5.214 4.570 0.004 0.000 0.313 168 c C -1.017 173.173 174.090 0.166 0.000 1.198 168 c CA -0.802 55.636 56.329 0.182 0.000 1.605 168 c CB 2.084 44.662 42.510 0.113 0.000 2.196 168 c HN 0.764 nan 8.230 nan 0.000 0.486 169 D N 0.911 121.402 120.400 0.151 0.000 2.593 169 D HA 0.367 5.009 4.640 0.004 0.000 0.251 169 D C 0.051 176.420 176.300 0.115 0.000 1.140 169 D CA 0.049 54.122 54.000 0.122 0.000 0.855 169 D CB 1.741 42.612 40.800 0.119 0.000 1.267 169 D HN 0.766 nan 8.370 nan 0.000 0.532 170 T N -0.033 114.577 114.554 0.095 0.000 3.266 170 T HA 0.123 4.475 4.350 0.004 0.000 0.278 170 T C 1.313 176.063 174.700 0.082 0.000 1.010 170 T CA -0.284 61.873 62.100 0.096 0.000 0.909 170 T CB 0.182 69.100 68.868 0.084 0.000 1.122 170 T HN 0.177 nan 8.240 nan 0.000 0.536 171 T N 2.554 117.147 114.554 0.065 0.000 2.665 171 T HA -0.129 4.224 4.350 0.004 0.000 0.268 171 T C 1.129 175.857 174.700 0.047 0.000 1.035 171 T CA 1.529 63.653 62.100 0.040 0.000 1.151 171 T CB -0.638 68.237 68.868 0.012 0.000 0.862 171 T HN 0.766 nan 8.240 nan 0.000 0.438 172 N N -0.087 118.651 118.700 0.063 0.000 2.758 172 N HA -0.184 4.558 4.740 0.004 0.000 0.248 172 N C -0.174 175.421 175.510 0.141 0.000 1.076 172 N CA 0.259 53.414 53.050 0.174 0.000 0.696 172 N CB -0.257 38.352 38.487 0.204 0.000 0.979 172 N HN 0.243 nan 8.380 nan 0.000 0.550 173 K N -0.239 120.096 120.400 -0.109 0.000 2.413 173 K HA 0.168 4.490 4.320 0.004 0.000 0.204 173 K C 1.216 177.546 176.600 -0.451 0.000 1.041 173 K CA 0.717 56.924 56.287 -0.133 0.000 1.082 173 K CB 0.271 32.716 32.500 -0.091 0.000 0.871 173 K HN 0.470 nan 8.250 nan 0.000 0.535 174 G N 1.776 109.874 108.800 -1.169 0.000 2.155 174 G HA2 -0.270 3.693 3.960 0.004 0.000 0.257 174 G HA3 -0.270 3.693 3.960 0.004 0.000 0.257 174 G C 0.058 174.491 174.900 -0.779 0.000 0.983 174 G CA 0.356 44.545 45.100 -1.519 0.000 0.676 174 G HN 0.218 nan 8.290 nan 0.000 0.528 175 L N -0.221 120.672 121.223 -0.550 0.000 2.344 175 L HA 0.622 4.965 4.340 0.004 0.000 0.272 175 L C 1.005 177.684 176.870 -0.318 0.000 1.035 175 L CA -1.398 53.177 54.840 -0.442 0.000 0.807 175 L CB 0.988 42.886 42.059 -0.268 0.000 1.237 175 L HN 0.069 nan 8.230 nan 0.000 0.442 176 F N 1.848 121.685 119.950 -0.188 0.000 2.623 176 F HA -0.020 4.509 4.527 0.003 0.000 0.386 176 F C 0.655 176.392 175.800 -0.105 0.000 1.068 176 F CA 0.141 58.045 58.000 -0.159 0.000 1.265 176 F CB 0.269 39.165 39.000 -0.173 0.000 1.026 176 F HN 0.417 nan 8.300 nan 0.000 0.568 177 Q N 2.852 122.740 119.800 0.147 0.000 2.345 177 Q HA 0.429 4.771 4.340 0.004 0.000 0.275 177 Q C -1.221 174.831 176.000 0.088 0.000 1.063 177 Q CA -0.842 55.011 55.803 0.085 0.000 0.819 177 Q CB 2.659 31.433 28.738 0.060 0.000 1.356 177 Q HN 0.355 nan 8.270 nan 0.000 0.418 178 V N 1.720 121.673 119.914 0.065 0.000 2.347 178 V HA 0.338 4.461 4.120 0.004 0.000 0.280 178 V C -0.097 176.050 176.094 0.088 0.000 1.021 178 V CA -0.757 61.584 62.300 0.069 0.000 0.847 178 V CB 1.669 33.510 31.823 0.030 0.000 0.990 178 V HN 0.554 nan 8.190 nan 0.000 0.444 179 V N 6.144 126.145 119.914 0.146 0.000 2.439 179 V HA 0.769 4.891 4.120 0.004 0.000 0.282 179 V C 0.260 176.460 176.094 0.177 0.000 1.039 179 V CA 0.185 62.597 62.300 0.185 0.000 0.913 179 V CB 1.953 33.935 31.823 0.265 0.000 0.983 179 V HN 1.077 nan 8.190 nan 0.000 0.460 180 S N 4.536 120.209 115.700 -0.044 0.000 2.599 180 S HA 1.014 5.487 4.470 0.004 0.000 0.287 180 S C -0.325 173.651 174.600 -1.040 0.000 1.105 180 S CA -0.144 57.775 58.200 -0.469 0.000 0.899 180 S CB 2.020 65.032 63.200 -0.313 0.000 1.100 180 S HN 1.479 nan 8.310 nan 0.000 0.482 181 G N -1.051 106.654 108.800 -1.825 0.000 2.550 181 G HA2 0.805 4.767 3.960 0.004 0.000 0.293 181 G HA3 0.805 4.767 3.960 0.004 0.000 0.293 181 G C -0.591 173.563 174.900 -1.243 0.000 1.402 181 G CA -0.315 43.559 45.100 -2.045 0.000 0.784 181 G HN 1.625 nan 8.290 nan 0.000 0.482 182 G N -0.988 107.362 108.800 -0.749 0.000 2.411 182 G HA2 0.732 4.695 3.960 0.004 0.000 0.295 182 G HA3 0.732 4.695 3.960 0.004 0.000 0.295 182 G C -0.890 173.941 174.900 -0.115 0.000 1.542 182 G CA 0.193 45.048 45.100 -0.409 0.000 0.814 182 G HN 1.878 nan 8.290 nan 0.000 0.557 183 M N -0.376 119.115 119.600 -0.183 0.000 2.660 183 M HA 0.621 5.104 4.480 0.004 0.000 0.281 183 M C -1.625 174.766 176.300 0.152 0.000 1.131 183 M CA -1.005 54.373 55.300 0.129 0.000 0.858 183 M CB 1.529 34.211 32.600 0.138 0.000 1.732 183 M HN 0.475 nan 8.290 nan 0.000 0.516 184 V N 2.797 122.897 119.914 0.311 0.000 2.614 184 V HA 0.412 4.534 4.120 0.004 0.000 0.291 184 V C -0.198 176.034 176.094 0.230 0.000 1.049 184 V CA -0.162 62.307 62.300 0.280 0.000 1.038 184 V CB 1.047 33.017 31.823 0.245 0.000 0.980 184 V HN 0.678 nan 8.190 nan 0.000 0.481 185 L N 4.422 125.800 121.223 0.259 0.000 2.385 185 L HA 0.483 4.825 4.340 0.004 0.000 0.273 185 L C -0.132 176.824 176.870 0.143 0.000 0.990 185 L CA -0.323 54.642 54.840 0.209 0.000 0.821 185 L CB 1.943 44.145 42.059 0.239 0.000 1.279 185 L HN 0.651 nan 8.230 nan 0.000 0.412 186 Q N 4.120 123.910 119.800 -0.016 0.000 2.279 186 Q HA 0.571 4.913 4.340 0.004 0.000 0.256 186 Q C -1.578 174.369 176.000 -0.088 0.000 0.937 186 Q CA -0.345 55.291 55.803 -0.279 0.000 0.933 186 Q CB 1.044 29.423 28.738 -0.597 0.000 1.189 186 Q HN 0.556 nan 8.270 nan 0.000 0.417 187 L N 3.321 124.538 121.223 -0.009 0.000 2.381 187 L HA 0.456 4.798 4.340 0.004 0.000 0.268 187 L C -0.499 176.401 176.870 0.050 0.000 0.997 187 L CA -0.906 53.968 54.840 0.058 0.000 0.818 187 L CB 2.310 44.439 42.059 0.118 0.000 1.310 187 L HN 0.668 nan 8.230 nan 0.000 0.416 188 Q N 1.002 120.822 119.800 0.032 0.000 2.204 188 Q HA 0.328 4.670 4.340 0.004 0.000 0.254 188 Q C -0.649 175.374 176.000 0.038 0.000 0.981 188 Q CA -0.824 55.000 55.803 0.035 0.000 0.897 188 Q CB 1.486 30.236 28.738 0.019 0.000 1.273 188 Q HN 0.443 nan 8.270 nan 0.000 0.464 189 Q N -0.010 119.812 119.800 0.037 0.000 2.315 189 Q HA 0.080 4.422 4.340 0.004 0.000 0.289 189 Q C 0.427 176.429 176.000 0.004 0.000 1.044 189 Q CA 1.367 57.183 55.803 0.023 0.000 0.920 189 Q CB -0.025 28.728 28.738 0.024 0.000 1.214 189 Q HN 0.896 nan 8.270 nan 0.000 0.392 190 G N 3.630 112.419 108.800 -0.019 0.000 2.268 190 G HA2 -0.234 3.728 3.960 0.004 0.000 0.240 190 G HA3 -0.234 3.728 3.960 0.004 0.000 0.240 190 G C -0.360 174.531 174.900 -0.014 0.000 1.010 190 G CA 0.130 45.216 45.100 -0.024 0.000 0.618 190 G HN 0.727 nan 8.290 nan 0.000 0.516 191 D N 1.538 121.939 120.400 0.001 0.000 2.472 191 D HA 0.446 5.089 4.640 0.004 0.000 0.237 191 D C 0.803 177.125 176.300 0.037 0.000 1.141 191 D CA 0.725 54.741 54.000 0.027 0.000 0.875 191 D CB 0.567 41.384 40.800 0.029 0.000 1.192 191 D HN 0.569 nan 8.370 nan 0.000 0.450 192 Q N 0.041 119.907 119.800 0.109 0.000 2.351 192 Q HA 0.737 5.080 4.340 0.004 0.000 0.273 192 Q C -1.168 174.979 176.000 0.245 0.000 1.077 192 Q CA -1.010 54.913 55.803 0.200 0.000 0.843 192 Q CB 2.600 31.498 28.738 0.266 0.000 1.367 192 Q HN 0.164 nan 8.270 nan 0.000 0.449 193 V N 1.652 121.757 119.914 0.318 0.000 2.733 193 V HA 0.633 4.755 4.120 0.004 0.000 0.306 193 V C -1.582 174.702 176.094 0.317 0.000 1.084 193 V CA -0.634 61.666 62.300 0.001 0.000 0.905 193 V CB 1.338 32.891 31.823 -0.450 0.000 1.010 193 V HN 0.897 nan 8.190 nan 0.000 0.424 194 W N 3.392 124.678 121.300 -0.024 0.000 2.988 194 W HA 0.857 5.522 4.660 0.007 0.000 0.355 194 W C -2.087 174.281 176.519 -0.252 0.000 1.233 194 W CA -1.132 56.193 57.345 -0.034 0.000 1.176 194 W CB 1.049 30.514 29.460 0.007 0.000 1.477 194 W HN 0.311 nan 8.180 nan 0.000 0.582 195 V N 1.695 121.521 119.914 -0.146 0.000 2.427 195 V HA 0.456 4.578 4.120 0.004 0.000 0.286 195 V C -0.515 175.599 176.094 0.034 0.000 1.034 195 V CA -0.576 61.559 62.300 -0.275 0.000 0.893 195 V CB 1.084 32.640 31.823 -0.446 0.000 0.982 195 V HN 0.614 nan 8.190 nan 0.000 0.452 196 E N 3.392 123.572 120.200 -0.034 0.000 2.238 196 E HA 0.546 4.899 4.350 0.004 0.000 0.267 196 E C -0.790 175.792 176.600 -0.030 0.000 0.887 196 E CA -0.880 55.560 56.400 0.066 0.000 0.769 196 E CB 1.815 31.602 29.700 0.146 0.000 1.187 196 E HN 0.775 nan 8.360 nan 0.000 0.416 197 K N 2.261 122.652 120.400 -0.015 0.000 2.095 197 K HA 0.318 4.640 4.320 0.004 0.000 0.252 197 K C -0.473 176.129 176.600 0.004 0.000 0.977 197 K CA -0.918 55.356 56.287 -0.021 0.000 0.900 197 K CB 1.139 33.622 32.500 -0.028 0.000 1.060 197 K HN 0.281 nan 8.250 nan 0.000 0.449 198 D N 2.477 122.884 120.400 0.012 0.000 2.371 198 D HA 0.060 4.702 4.640 0.004 0.000 0.256 198 D C -1.403 174.909 176.300 0.020 0.000 1.193 198 D CA -2.307 51.704 54.000 0.018 0.000 0.881 198 D CB 1.206 42.022 40.800 0.025 0.000 1.143 198 D HN 0.325 nan 8.370 nan 0.000 0.473 199 P HA -0.149 nan 4.420 nan 0.000 0.221 199 P C 0.673 177.983 177.300 0.018 0.000 1.145 199 P CA 1.029 64.137 63.100 0.013 0.000 0.795 199 P CB 0.350 32.055 31.700 0.008 0.000 0.775 200 K N -0.480 119.933 120.400 0.021 0.000 2.379 200 K HA 0.121 4.443 4.320 0.004 0.000 0.194 200 K C 0.662 177.286 176.600 0.040 0.000 1.031 200 K CA 0.423 56.725 56.287 0.024 0.000 1.037 200 K CB 0.479 32.990 32.500 0.019 0.000 0.824 200 K HN 0.247 nan 8.250 nan 0.000 0.516 201 K N 0.189 120.619 120.400 0.051 0.000 2.752 201 K HA 0.275 4.597 4.320 0.004 0.000 0.199 201 K C -0.025 176.627 176.600 0.088 0.000 1.069 201 K CA -0.240 56.095 56.287 0.079 0.000 1.033 201 K CB 1.465 34.011 32.500 0.077 0.000 1.229 201 K HN 0.048 nan 8.250 nan 0.000 0.572 202 G N 0.616 109.477 108.800 0.101 0.000 4.110 202 G HA2 -0.046 3.916 3.960 0.004 0.000 0.292 202 G HA3 -0.046 3.916 3.960 0.004 0.000 0.292 202 G C -0.417 174.546 174.900 0.105 0.000 1.020 202 G CA -0.147 44.999 45.100 0.077 0.000 0.808 202 G HN 0.518 nan 8.290 nan 0.000 0.474 203 H N 1.137 120.275 119.070 0.113 0.000 3.082 203 H HA 0.263 4.821 4.556 0.003 0.000 0.275 203 H C -0.696 174.726 175.328 0.155 0.000 1.032 203 H CA 0.485 56.632 56.048 0.166 0.000 1.477 203 H CB 0.405 30.351 29.762 0.306 0.000 1.520 203 H HN 0.049 nan 8.280 nan 0.000 0.521 204 I N 6.823 127.159 120.570 -0.389 0.000 2.406 204 I HA 0.016 4.189 4.170 0.004 0.000 0.290 204 I C -0.394 175.501 176.117 -0.370 0.000 0.999 204 I CA -1.055 60.095 61.300 -0.250 0.000 1.124 204 I CB 1.205 39.115 38.000 -0.150 0.000 1.289 204 I HN 0.513 nan 8.210 nan 0.000 0.441 205 Y N 6.031 126.197 120.300 -0.222 0.000 2.810 205 Y HA 0.023 4.576 4.550 0.004 0.000 0.332 205 Y C 0.093 175.977 175.900 -0.027 0.000 1.243 205 Y CA 0.317 58.402 58.100 -0.024 0.000 1.537 205 Y CB 0.429 38.978 38.460 0.149 0.000 1.265 205 Y HN 0.565 nan 8.280 nan 0.000 0.572 206 Q N 4.819 124.189 119.800 -0.715 0.000 2.325 206 Q HA 0.689 5.031 4.340 0.004 0.000 0.270 206 Q C -0.710 174.719 176.000 -0.951 0.000 1.020 206 Q CA -0.007 55.410 55.803 -0.643 0.000 0.785 206 Q CB 1.459 30.021 28.738 -0.293 0.000 1.259 206 Q HN 1.056 nan 8.270 nan 0.000 0.452 207 G N 0.766 109.132 108.800 -0.722 0.000 2.327 207 G HA2 0.196 4.159 3.960 0.004 0.000 0.291 207 G HA3 0.196 4.159 3.960 0.004 0.000 0.291 207 G C -0.349 174.586 174.900 0.060 0.000 1.290 207 G CA -0.125 44.793 45.100 -0.304 0.000 0.857 207 G HN 0.788 nan 8.290 nan 0.000 0.520 208 S N -1.241 114.562 115.700 0.172 0.000 2.535 208 S HA 0.190 4.663 4.470 0.004 0.000 0.214 208 S C 1.300 176.011 174.600 0.184 0.000 0.980 208 S CA 1.094 59.388 58.200 0.157 0.000 0.907 208 S CB 0.372 63.634 63.200 0.102 0.000 0.790 208 S HN 0.573 nan 8.310 nan 0.000 0.510 209 E N 1.332 121.697 120.200 0.276 0.000 2.106 209 E HA 0.217 4.569 4.350 0.004 0.000 0.192 209 E C 0.817 177.389 176.600 -0.047 0.000 0.984 209 E CA 0.940 57.412 56.400 0.120 0.000 0.806 209 E CB 0.125 29.918 29.700 0.155 0.000 0.750 209 E HN 0.712 nan 8.360 nan 0.000 0.458 210 A N 0.200 122.970 122.820 -0.083 0.000 2.581 210 A HA 0.427 4.749 4.320 0.004 0.000 0.290 210 A C -1.671 175.884 177.584 -0.048 0.000 1.119 210 A CA -0.868 51.045 52.037 -0.206 0.000 0.670 210 A CB 1.528 20.176 19.000 -0.586 0.000 1.280 210 A HN -0.065 nan 8.150 nan 0.000 0.425 211 D N -0.091 120.281 120.400 -0.048 0.000 2.477 211 D HA 0.729 5.371 4.640 0.004 0.000 0.234 211 D C -0.977 175.371 176.300 0.080 0.000 1.048 211 D CA -0.132 53.903 54.000 0.058 0.000 0.959 211 D CB 2.279 43.114 40.800 0.057 0.000 1.408 211 D HN 0.383 nan 8.370 nan 0.000 0.496 212 S N 0.135 115.937 115.700 0.170 0.000 2.536 212 S HA 0.684 5.156 4.470 0.004 0.000 0.287 212 S C -0.622 174.204 174.600 0.376 0.000 1.101 212 S CA -0.666 57.691 58.200 0.262 0.000 0.950 212 S CB 2.088 65.464 63.200 0.293 0.000 1.056 212 S HN 0.234 nan 8.310 nan 0.000 0.481 213 V N 3.052 123.154 119.914 0.313 0.000 2.925 213 V HA 0.650 4.772 4.120 0.004 0.000 0.311 213 V C -1.539 174.480 176.094 -0.125 0.000 1.104 213 V CA -0.791 61.571 62.300 0.104 0.000 0.954 213 V CB 1.946 33.786 31.823 0.028 0.000 1.022 213 V HN 0.830 nan 8.190 nan 0.000 0.427 214 F N 2.387 121.914 119.950 -0.706 0.000 2.539 214 F HA 0.839 5.368 4.527 0.004 0.000 0.318 214 F C -0.230 175.222 175.800 -0.579 0.000 1.135 214 F CA -0.575 56.991 58.000 -0.725 0.000 0.915 214 F CB 2.033 40.231 39.000 -1.338 0.000 1.176 214 F HN 0.468 nan 8.300 nan 0.000 0.440 215 S N 2.543 117.784 115.700 -0.764 0.000 2.599 215 S HA 0.980 5.452 4.470 0.004 0.000 0.287 215 S C -0.578 173.229 174.600 -1.322 0.000 1.105 215 S CA -0.593 56.901 58.200 -1.178 0.000 0.899 215 S CB 1.987 64.874 63.200 -0.522 0.000 1.100 215 S HN 1.106 nan 8.310 nan 0.000 0.482 216 G N 0.924 108.816 108.800 -1.513 0.000 2.703 216 G HA2 0.724 4.686 3.960 0.004 0.000 0.294 216 G HA3 0.724 4.686 3.960 0.004 0.000 0.294 216 G C -1.747 172.814 174.900 -0.566 0.000 1.451 216 G CA -0.732 43.687 45.100 -1.135 0.000 0.869 216 G HN 0.751 nan 8.290 nan 0.000 0.516 217 F N -0.565 119.100 119.950 -0.475 0.000 2.719 217 F HA 0.726 5.256 4.527 0.005 0.000 0.309 217 F C -1.343 174.380 175.800 -0.129 0.000 1.138 217 F CA -1.604 56.301 58.000 -0.158 0.000 0.943 217 F CB 1.390 40.307 39.000 -0.138 0.000 1.304 217 F HN 0.562 nan 8.300 nan 0.000 0.445 218 L N 3.108 124.399 121.223 0.115 0.000 2.367 218 L HA 0.457 4.799 4.340 0.004 0.000 0.275 218 L C -0.154 176.673 176.870 -0.072 0.000 1.129 218 L CA 0.159 54.752 54.840 -0.412 0.000 0.839 218 L CB 0.545 42.426 42.059 -0.297 0.000 1.133 218 L HN 0.826 nan 8.230 nan 0.000 0.453 219 I N 4.134 124.602 120.570 -0.170 0.000 2.499 219 I HA 0.137 4.309 4.170 0.004 0.000 0.243 219 I C -0.203 175.998 176.117 0.141 0.000 1.085 219 I CA 0.434 61.770 61.300 0.060 0.000 1.422 219 I CB 0.001 38.029 38.000 0.046 0.000 1.165 219 I HN 0.633 nan 8.210 nan 0.000 0.440 220 F N -0.735 119.201 119.950 -0.024 0.000 2.619 220 F HA 0.676 5.204 4.527 0.003 0.000 0.308 220 F C -3.251 172.566 175.800 0.028 0.000 1.097 220 F CA -3.141 54.859 58.000 -0.000 0.000 0.953 220 F CB 0.169 39.176 39.000 0.011 0.000 1.287 220 F HN -0.314 nan 8.300 nan 0.000 0.446 221 P HA 0.400 nan 4.420 nan 0.000 0.272 221 P C -0.030 177.431 177.300 0.268 0.000 1.223 221 P CA 0.648 63.837 63.100 0.148 0.000 0.784 221 P CB 1.552 33.331 31.700 0.132 0.000 0.923 222 S N -0.407 115.398 115.700 0.174 0.000 4.145 222 S HA 0.084 4.556 4.470 0.004 0.000 0.625 222 S C -0.001 174.735 174.600 0.227 0.000 1.885 222 S CA 0.892 59.208 58.200 0.193 0.000 4.225 222 S CB -1.825 61.501 63.200 0.209 0.000 0.204 222 S HN 1.077 nan 8.310 nan 0.000 0.483 223 A N 0.000 123.075 122.820 0.425 0.000 2.254 223 A HA 0.000 4.322 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 19.002 19.000 0.004 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486