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_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 28.757 28.738 0.031 0.000 1.108 91 P HA 0.022 nan 4.420 nan 0.000 0.255 91 P C -0.611 176.731 177.300 0.070 0.000 1.173 91 P CA 0.230 63.372 63.100 0.069 0.000 0.780 91 P CB 0.435 32.177 31.700 0.070 0.000 0.758 92 R N 2.255 122.805 120.500 0.083 0.000 2.468 92 R HA 0.172 4.533 4.340 0.035 0.000 0.280 92 R C -1.908 174.480 176.300 0.146 0.000 0.963 92 R CA -1.042 55.114 56.100 0.093 0.000 1.083 92 R CB -0.038 30.302 30.300 0.068 0.000 1.200 92 R HN 0.456 nan 8.270 nan 0.000 0.541 93 P HA 0.077 nan 4.420 nan 0.000 0.271 93 P C -1.143 176.377 177.300 0.366 0.000 1.226 93 P CA 0.349 63.642 63.100 0.323 0.000 0.765 93 P CB 1.423 33.402 31.700 0.465 0.000 0.835 94 A N 3.932 126.961 122.820 0.348 0.000 2.513 94 A HA 0.725 5.066 4.320 0.035 0.000 0.296 94 A C -1.335 176.446 177.584 0.329 0.000 1.052 94 A CA -0.550 51.665 52.037 0.296 0.000 0.714 94 A CB 0.747 19.839 19.000 0.154 0.000 1.279 94 A HN 0.490 nan 8.150 nan 0.000 0.397 95 F N 0.085 120.079 119.950 0.073 0.000 2.626 95 F HA 0.913 5.459 4.527 0.032 0.000 0.311 95 F C -0.547 175.178 175.800 -0.125 0.000 1.088 95 F CA -0.700 57.301 58.000 0.002 0.000 0.949 95 F CB 1.740 40.769 39.000 0.048 0.000 1.322 95 F HN 0.409 nan 8.300 nan 0.000 0.461 96 S N 1.364 116.952 115.700 -0.186 0.000 2.547 96 S HA 0.899 5.390 4.470 0.035 0.000 0.281 96 S C -1.219 173.338 174.600 -0.073 0.000 1.118 96 S CA -0.472 57.537 58.200 -0.318 0.000 0.947 96 S CB 1.655 64.740 63.200 -0.192 0.000 1.053 96 S HN 1.118 nan 8.310 nan 0.000 0.482 97 A N 2.789 125.531 122.820 -0.131 0.000 2.475 97 A HA 0.908 5.249 4.320 0.035 0.000 0.301 97 A C -0.686 176.976 177.584 0.130 0.000 1.059 97 A CA -0.826 51.224 52.037 0.022 0.000 0.710 97 A CB 0.893 19.845 19.000 -0.080 0.000 1.288 97 A HN 0.912 nan 8.150 nan 0.000 0.408 98 I N -1.534 119.192 120.570 0.259 0.000 3.170 98 I HA 0.749 4.939 4.170 0.035 0.000 0.312 98 I C -0.337 176.003 176.117 0.372 0.000 1.085 98 I CA -1.212 60.293 61.300 0.341 0.000 0.999 98 I CB 1.865 39.982 38.000 0.195 0.000 1.233 98 I HN 0.568 nan 8.210 nan 0.000 0.467 99 R N 1.426 122.097 120.500 0.286 0.000 2.407 99 R HA 0.578 4.939 4.340 0.035 0.000 0.303 99 R C -0.278 176.074 176.300 0.087 0.000 0.981 99 R CA -0.444 55.728 56.100 0.121 0.000 0.905 99 R CB 2.052 32.347 30.300 -0.008 0.000 1.099 99 R HN 0.762 nan 8.270 nan 0.000 0.459 100 R N 0.479 121.013 120.500 0.056 0.000 3.359 100 R HA 0.130 4.491 4.340 0.035 0.000 0.098 100 R C -0.264 176.044 176.300 0.014 0.000 0.779 100 R CA -0.118 56.005 56.100 0.038 0.000 1.967 100 R CB 0.492 30.827 30.300 0.059 0.000 1.617 100 R HN 0.391 nan 8.270 nan 0.000 0.469 101 N N 1.825 120.539 118.700 0.024 0.000 2.696 101 N HA 0.230 4.991 4.740 0.035 0.000 0.308 101 N C -2.792 172.722 175.510 0.008 0.000 1.915 101 N CA -1.002 52.055 53.050 0.012 0.000 0.906 101 N CB 1.571 40.071 38.487 0.023 0.000 1.284 101 N HN 0.136 nan 8.380 nan 0.000 0.488 102 P HA 0.262 nan 4.420 nan 0.000 0.280 102 P C -2.702 174.581 177.300 -0.028 0.000 1.244 102 P CA -1.191 61.895 63.100 -0.024 0.000 0.784 102 P CB 0.563 32.216 31.700 -0.078 0.000 0.913 103 P HA 0.058 nan 4.420 nan 0.000 0.271 103 P C 0.341 177.616 177.300 -0.041 0.000 1.226 103 P CA 0.175 63.262 63.100 -0.021 0.000 0.765 103 P CB 0.321 32.016 31.700 -0.008 0.000 0.835 104 M N 1.937 121.512 119.600 -0.042 0.000 1.801 104 M HA 0.669 5.170 4.480 0.035 0.000 0.198 104 M C 0.362 176.635 176.300 -0.046 0.000 1.248 104 M CA 0.437 55.707 55.300 -0.050 0.000 0.893 104 M CB -0.186 32.388 32.600 -0.043 0.000 1.199 104 M HN 0.495 nan 8.290 nan 0.000 0.482 105 G N -0.991 107.782 108.800 -0.045 0.000 2.911 105 G HA2 0.444 4.425 3.960 0.035 0.000 0.686 105 G HA3 0.444 4.425 3.960 0.035 0.000 0.686 105 G C -0.040 174.831 174.900 -0.047 0.000 1.136 105 G CA -0.324 44.751 45.100 -0.041 0.000 0.764 105 G HN 2.398 nan 8.290 nan 0.000 0.626 106 G N 1.127 109.903 108.800 -0.040 0.000 2.804 106 G HA2 -0.033 3.947 3.960 0.035 0.000 0.230 106 G HA3 -0.033 3.947 3.960 0.035 0.000 0.230 106 G C 0.587 175.468 174.900 -0.031 0.000 1.386 106 G CA 0.583 45.660 45.100 -0.039 0.000 0.875 106 G HN 1.658 nan 8.290 nan 0.000 0.557 107 N N -1.069 117.622 118.700 -0.016 0.000 2.236 107 N HA 0.131 4.892 4.740 0.035 0.000 0.196 107 N C 0.846 176.369 175.510 0.022 0.000 1.114 107 N CA 0.478 53.530 53.050 0.004 0.000 0.859 107 N CB 0.688 39.190 38.487 0.024 0.000 0.982 107 N HN 0.470 nan 8.380 nan 0.000 0.493 108 V N 2.016 121.936 119.914 0.009 0.000 2.572 108 V HA 0.063 4.204 4.120 0.035 0.000 0.291 108 V C 0.430 176.518 176.094 -0.010 0.000 1.039 108 V CA -0.325 61.998 62.300 0.038 0.000 1.055 108 V CB 1.418 33.176 31.823 -0.108 0.000 0.969 108 V HN -0.129 nan 8.190 nan 0.000 0.482 109 V N 7.504 127.423 119.914 0.007 0.000 2.389 109 V HA 0.308 4.449 4.120 0.035 0.000 0.264 109 V C 0.207 176.236 176.094 -0.107 0.000 1.049 109 V CA -0.120 62.098 62.300 -0.135 0.000 0.932 109 V CB 0.681 32.370 31.823 -0.223 0.000 1.011 109 V HN 0.597 nan 8.190 nan 0.000 0.475 110 I N 5.708 126.184 120.570 -0.156 0.000 2.325 110 I HA 0.344 4.535 4.170 0.035 0.000 0.291 110 I C -0.572 175.495 176.117 -0.083 0.000 1.019 110 I CA -0.076 61.226 61.300 0.003 0.000 1.302 110 I CB 0.864 38.859 38.000 -0.009 0.000 1.401 110 I HN 0.418 nan 8.210 nan 0.000 0.485 111 F N 5.047 125.171 119.950 0.289 0.000 2.313 111 F HA 0.173 4.721 4.527 0.034 0.000 0.369 111 F C 1.417 177.404 175.800 0.311 0.000 1.109 111 F CA -0.821 57.347 58.000 0.279 0.000 1.132 111 F CB 0.444 39.631 39.000 0.311 0.000 1.291 111 F HN 0.523 nan 8.300 nan 0.000 0.496 112 D N -0.004 120.574 120.400 0.296 0.000 2.305 112 D HA -0.044 4.617 4.640 0.035 0.000 0.206 112 D C 0.141 176.583 176.300 0.236 0.000 0.974 112 D CA 0.433 54.572 54.000 0.232 0.000 0.871 112 D CB 0.006 40.881 40.800 0.126 0.000 0.947 112 D HN 0.285 nan 8.370 nan 0.000 0.516 113 T N 1.642 116.340 114.554 0.241 0.000 2.753 113 T HA 0.354 4.725 4.350 0.035 0.000 0.297 113 T C -0.084 174.744 174.700 0.214 0.000 0.981 113 T CA -0.552 61.665 62.100 0.194 0.000 0.956 113 T CB 2.196 71.151 68.868 0.145 0.000 0.936 113 T HN -0.142 nan 8.240 nan 0.000 0.463 114 V N 5.709 125.748 119.914 0.209 0.000 2.530 114 V HA 0.186 4.327 4.120 0.035 0.000 0.282 114 V C 0.888 177.067 176.094 0.141 0.000 1.048 114 V CA -0.275 62.150 62.300 0.208 0.000 0.997 114 V CB 0.802 32.767 31.823 0.236 0.000 0.987 114 V HN 0.803 nan 8.190 nan 0.000 0.477 115 I N 2.702 123.342 120.570 0.116 0.000 2.947 115 I HA 0.147 4.338 4.170 0.035 0.000 0.263 115 I C 0.854 177.015 176.117 0.074 0.000 1.130 115 I CA 1.055 62.400 61.300 0.076 0.000 1.448 115 I CB 0.025 38.052 38.000 0.044 0.000 1.222 115 I HN 0.575 nan 8.210 nan 0.000 0.453 116 T N 1.874 116.481 114.554 0.088 0.000 2.912 116 T HA 0.378 4.749 4.350 0.035 0.000 0.299 116 T C -0.374 174.434 174.700 0.180 0.000 1.052 116 T CA -0.396 61.764 62.100 0.099 0.000 0.996 116 T CB 2.323 71.222 68.868 0.052 0.000 1.070 116 T HN -0.043 nan 8.240 nan 0.000 0.465 117 N N 2.223 121.032 118.700 0.182 0.000 2.700 117 N HA 0.141 4.901 4.740 0.035 0.000 0.242 117 N C -1.118 174.501 175.510 0.182 0.000 1.541 117 N CA -0.428 52.764 53.050 0.236 0.000 0.764 117 N CB 0.991 39.614 38.487 0.227 0.000 1.319 117 N HN 0.486 nan 8.380 nan 0.000 0.518 118 Q N 1.450 121.359 119.800 0.181 0.000 2.293 118 Q HA 0.246 4.606 4.340 0.035 0.000 0.263 118 Q C -0.040 176.052 176.000 0.153 0.000 1.002 118 Q CA 0.719 56.606 55.803 0.140 0.000 0.910 118 Q CB 0.351 29.161 28.738 0.119 0.000 1.185 118 Q HN 0.285 nan 8.270 nan 0.000 0.401 119 E N 2.844 123.110 120.200 0.111 0.000 3.927 119 E HA -0.256 4.114 4.350 0.035 0.000 0.330 119 E C -0.780 175.864 176.600 0.074 0.000 0.751 119 E CA 1.018 57.473 56.400 0.092 0.000 1.254 119 E CB -1.706 28.061 29.700 0.112 0.000 1.643 119 E HN 0.981 nan 8.360 nan 0.000 0.430 120 E N -1.202 119.053 120.200 0.091 0.000 2.238 120 E HA -0.232 4.139 4.350 0.035 0.000 0.219 120 E C -1.580 175.029 176.600 0.016 0.000 1.275 120 E CA 0.665 57.108 56.400 0.071 0.000 0.714 120 E CB -0.596 29.129 29.700 0.042 0.000 1.154 120 E HN 0.356 nan 8.360 nan 0.000 0.363 121 P HA -0.162 nan 4.420 nan 0.000 0.222 121 P C 0.181 177.329 177.300 -0.254 0.000 1.153 121 P CA 1.009 63.994 63.100 -0.192 0.000 0.798 121 P CB 0.081 31.665 31.700 -0.193 0.000 0.796 122 Y N 1.771 121.936 120.300 -0.224 0.000 2.313 122 Y HA 0.311 4.881 4.550 0.033 0.000 0.332 122 Y C 0.146 175.962 175.900 -0.140 0.000 1.071 122 Y CA -0.523 57.386 58.100 -0.317 0.000 1.169 122 Y CB 0.642 38.709 38.460 -0.656 0.000 1.192 122 Y HN -0.181 nan 8.280 nan 0.000 0.487 123 Q N 5.567 124.834 119.800 -0.889 0.000 2.400 123 Q HA 0.114 4.474 4.340 0.035 0.000 0.255 123 Q C 0.326 175.826 176.000 -0.834 0.000 1.008 123 Q CA -0.461 54.974 55.803 -0.615 0.000 0.841 123 Q CB 0.917 29.428 28.738 -0.379 0.000 1.220 123 Q HN 0.908 nan 8.270 nan 0.000 0.474 124 N N 1.246 119.695 118.700 -0.418 0.000 2.520 124 N HA -0.209 4.551 4.740 0.035 0.000 0.185 124 N C 1.169 176.664 175.510 -0.024 0.000 1.068 124 N CA 1.425 54.413 53.050 -0.103 0.000 0.911 124 N CB -0.379 38.227 38.487 0.199 0.000 0.961 124 N HN 0.675 nan 8.380 nan 0.000 0.446 125 H N -1.541 117.469 119.070 -0.101 0.000 2.482 125 H HA 0.237 4.815 4.556 0.035 0.000 0.286 125 H C 1.543 176.821 175.328 -0.082 0.000 1.017 125 H CA 1.147 57.155 56.048 -0.067 0.000 1.322 125 H CB -0.150 29.570 29.762 -0.071 0.000 1.426 125 H HN 0.302 nan 8.280 nan 0.000 0.546 126 S N -1.452 113.784 115.700 -0.774 0.000 2.520 126 S HA 0.303 4.794 4.470 0.035 0.000 0.219 126 S C 1.801 176.229 174.600 -0.287 0.000 1.028 126 S CA 0.067 57.932 58.200 -0.559 0.000 0.921 126 S CB 0.241 62.998 63.200 -0.738 0.000 0.844 126 S HN 0.852 nan 8.310 nan 0.000 0.495 127 G N 1.395 110.062 108.800 -0.222 0.000 2.136 127 G HA2 -0.250 3.730 3.960 0.035 0.000 0.242 127 G HA3 -0.250 3.730 3.960 0.035 0.000 0.242 127 G C -0.031 175.027 174.900 0.263 0.000 0.989 127 G CA 0.002 45.206 45.100 0.174 0.000 0.682 127 G HN 0.598 nan 8.290 nan 0.000 0.522 128 R N -0.719 119.719 120.500 -0.103 0.000 2.393 128 R HA 0.608 4.968 4.340 0.035 0.000 0.310 128 R C -0.422 175.885 176.300 0.011 0.000 0.968 128 R CA -0.857 55.276 56.100 0.056 0.000 0.867 128 R CB 1.044 31.272 30.300 -0.119 0.000 1.124 128 R HN 0.190 nan 8.270 nan 0.000 0.450 129 F N 3.606 123.606 119.950 0.084 0.000 2.404 129 F HA 0.391 4.939 4.527 0.034 0.000 0.345 129 F C -0.676 175.109 175.800 -0.024 0.000 1.110 129 F CA -0.527 57.449 58.000 -0.040 0.000 1.130 129 F CB 0.967 39.963 39.000 -0.007 0.000 1.129 129 F HN 0.100 nan 8.300 nan 0.000 0.500 130 V N 6.629 126.077 119.914 -0.777 0.000 2.448 130 V HA 0.185 4.326 4.120 0.035 0.000 0.295 130 V C -0.401 175.196 176.094 -0.828 0.000 1.025 130 V CA -1.100 60.868 62.300 -0.554 0.000 0.859 130 V CB 1.232 32.859 31.823 -0.326 0.000 0.988 130 V HN 1.017 nan 8.190 nan 0.000 0.431 131 C N 4.459 123.493 119.300 -0.444 0.000 2.566 131 C HA 0.368 4.849 4.460 0.035 0.000 0.393 131 C C 1.686 176.599 174.990 -0.129 0.000 1.309 131 C CA 0.491 59.349 59.018 -0.266 0.000 1.801 131 C CB -0.107 27.588 27.740 -0.075 0.000 2.493 131 C HN 1.043 nan 8.230 nan 0.000 0.575 132 T N 3.831 118.351 114.554 -0.057 0.000 3.045 132 T HA 0.089 4.460 4.350 0.035 0.000 0.239 132 T C 0.388 175.137 174.700 0.081 0.000 1.008 132 T CA 0.504 62.607 62.100 0.004 0.000 1.143 132 T CB 0.106 68.975 68.868 0.002 0.000 0.894 132 T HN 0.583 nan 8.240 nan 0.000 0.451 133 V N 4.696 124.713 119.914 0.172 0.000 2.406 133 V HA 0.333 4.474 4.120 0.035 0.000 0.272 133 V C -2.484 173.770 176.094 0.267 0.000 1.043 133 V CA -2.207 60.209 62.300 0.193 0.000 0.915 133 V CB 0.896 32.833 31.823 0.190 0.000 0.988 133 V HN 0.204 nan 8.190 nan 0.000 0.466 134 P HA 0.582 nan 4.420 nan 0.000 0.275 134 P C 0.286 177.652 177.300 0.110 0.000 1.227 134 P CA 0.393 63.583 63.100 0.150 0.000 0.781 134 P CB 1.177 32.922 31.700 0.075 0.000 0.906 135 G N 0.917 109.755 108.800 0.063 0.000 2.343 135 G HA2 0.199 4.179 3.960 0.035 0.000 0.289 135 G HA3 0.199 4.179 3.960 0.035 0.000 0.289 135 G C -2.022 172.700 174.900 -0.297 0.000 1.295 135 G CA -0.733 44.274 45.100 -0.156 0.000 0.869 135 G HN 0.235 nan 8.290 nan 0.000 0.522 136 Y N 0.098 120.105 120.300 -0.489 0.000 2.327 136 Y HA 0.677 5.239 4.550 0.020 0.000 0.336 136 Y C -0.193 175.450 175.900 -0.429 0.000 1.035 136 Y CA -0.063 57.790 58.100 -0.413 0.000 1.165 136 Y CB 1.290 39.305 38.460 -0.743 0.000 1.181 136 Y HN 0.465 nan 8.280 nan 0.000 0.494 137 Y N 1.712 121.966 120.300 -0.076 0.000 2.485 137 Y HA 0.356 4.925 4.550 0.030 0.000 0.345 137 Y C -0.914 174.753 175.900 -0.389 0.000 0.998 137 Y CA -1.421 56.504 58.100 -0.292 0.000 1.059 137 Y CB 1.349 39.567 38.460 -0.403 0.000 1.234 137 Y HN 0.490 nan 8.280 nan 0.000 0.461 138 Y N 2.841 122.667 120.300 -0.789 0.000 2.330 138 Y HA 0.586 5.153 4.550 0.028 0.000 0.336 138 Y C -1.635 173.587 175.900 -1.129 0.000 1.036 138 Y CA -1.725 55.857 58.100 -0.863 0.000 1.125 138 Y CB 0.518 38.358 38.460 -1.033 0.000 1.194 138 Y HN 0.456 nan 8.280 nan 0.000 0.469 139 F N 2.960 122.316 119.950 -0.991 0.000 2.540 139 F HA 0.595 5.140 4.527 0.029 0.000 0.317 139 F C 0.065 175.370 175.800 -0.826 0.000 1.104 139 F CA -0.679 56.900 58.000 -0.702 0.000 0.913 139 F CB 2.455 41.294 39.000 -0.268 0.000 1.170 139 F HN 0.371 nan 8.300 nan 0.000 0.450 140 T N 3.330 117.708 114.554 -0.294 0.000 2.894 140 T HA 0.744 5.115 4.350 0.035 0.000 0.309 140 T C -1.785 172.936 174.700 0.035 0.000 1.208 140 T CA -0.551 61.383 62.100 -0.276 0.000 1.016 140 T CB 0.992 69.683 68.868 -0.295 0.000 1.192 140 T HN 0.453 nan 8.240 nan 0.000 0.491 141 F N 1.171 121.088 119.950 -0.055 0.000 2.601 141 F HA 0.862 5.408 4.527 0.032 0.000 0.309 141 F C -1.280 174.498 175.800 -0.036 0.000 1.089 141 F CA -1.126 56.865 58.000 -0.016 0.000 0.940 141 F CB 1.722 40.700 39.000 -0.036 0.000 1.273 141 F HN 0.363 nan 8.300 nan 0.000 0.450 142 Q N 2.460 122.400 119.800 0.232 0.000 2.337 142 Q HA 0.650 5.010 4.340 0.035 0.000 0.264 142 Q C -1.449 174.706 176.000 0.258 0.000 1.007 142 Q CA -0.496 55.409 55.803 0.169 0.000 0.727 142 Q CB 2.461 31.228 28.738 0.048 0.000 1.256 142 Q HN 0.683 nan 8.270 nan 0.000 0.467 143 V N 2.697 122.800 119.914 0.314 0.000 2.448 143 V HA 0.422 4.563 4.120 0.035 0.000 0.295 143 V C -0.848 175.354 176.094 0.180 0.000 1.025 143 V CA -0.940 61.519 62.300 0.264 0.000 0.859 143 V CB 1.738 33.709 31.823 0.247 0.000 0.988 143 V HN 0.612 nan 8.190 nan 0.000 0.431 144 L N 4.610 125.920 121.223 0.145 0.000 2.305 144 L HA 0.691 5.052 4.340 0.035 0.000 0.281 144 L C 0.162 177.146 176.870 0.190 0.000 1.085 144 L CA 1.096 56.009 54.840 0.122 0.000 0.813 144 L CB 1.328 43.407 42.059 0.033 0.000 1.157 144 L HN 0.755 nan 8.230 nan 0.000 0.436 145 S N 2.786 118.619 115.700 0.223 0.000 2.627 145 S HA 0.524 5.014 4.470 0.035 0.000 0.283 145 S C 0.064 174.846 174.600 0.304 0.000 1.127 145 S CA -0.406 57.983 58.200 0.316 0.000 0.863 145 S CB 1.757 65.124 63.200 0.280 0.000 1.121 145 S HN 0.791 nan 8.310 nan 0.000 0.479 146 Q N 0.284 120.289 119.800 0.342 0.000 2.245 146 Q HA 0.252 4.613 4.340 0.035 0.000 0.236 146 Q C -0.210 175.372 176.000 -0.696 0.000 0.842 146 Q CA 0.098 55.755 55.803 -0.242 0.000 0.945 146 Q CB 0.810 29.336 28.738 -0.353 0.000 1.122 146 Q HN 0.795 nan 8.270 nan 0.000 0.506 147 W N 0.643 121.961 121.300 0.029 0.000 4.478 147 W HA 0.294 4.974 4.660 0.034 0.000 0.466 147 W C -0.045 176.501 176.519 0.046 0.000 3.462 147 W CA -0.414 56.900 57.345 -0.051 0.000 1.151 147 W CB 0.516 29.840 29.460 -0.228 0.000 2.118 147 W HN -0.309 nan 8.180 nan 0.000 0.352 148 E N 1.200 121.610 120.200 0.350 0.000 2.222 148 E HA 0.549 4.920 4.350 0.035 0.000 0.267 148 E C -1.451 175.282 176.600 0.221 0.000 0.884 148 E CA -0.699 55.838 56.400 0.227 0.000 0.764 148 E CB 2.875 32.676 29.700 0.168 0.000 1.169 148 E HN 0.109 nan 8.360 nan 0.000 0.413 149 I N 2.279 122.955 120.570 0.176 0.000 2.610 149 I HA 0.337 4.528 4.170 0.035 0.000 0.289 149 I C -1.623 174.569 176.117 0.126 0.000 1.163 149 I CA -0.540 60.851 61.300 0.150 0.000 1.044 149 I CB 1.080 39.177 38.000 0.162 0.000 1.251 149 I HN 0.617 nan 8.210 nan 0.000 0.424 150 c N 7.620 126.277 118.600 0.094 0.000 2.396 150 c HA 0.670 5.261 4.570 0.035 0.000 0.321 150 c C -0.320 173.801 174.090 0.052 0.000 1.233 150 c CA -0.560 55.822 56.329 0.088 0.000 1.440 150 c CB 1.062 43.607 42.510 0.059 0.000 2.110 150 c HN 0.559 nan 8.230 nan 0.000 0.473 151 L N 2.467 123.737 121.223 0.079 0.000 2.354 151 L HA 0.777 5.138 4.340 0.035 0.000 0.269 151 L C -0.071 176.826 176.870 0.046 0.000 1.005 151 L CA -0.079 54.730 54.840 -0.051 0.000 0.819 151 L CB 2.020 43.870 42.059 -0.347 0.000 1.311 151 L HN 0.627 nan 8.230 nan 0.000 0.423 152 S N 1.634 117.297 115.700 -0.062 0.000 2.547 152 S HA 0.627 5.118 4.470 0.035 0.000 0.281 152 S C -0.859 173.686 174.600 -0.093 0.000 1.118 152 S CA -0.543 57.660 58.200 0.004 0.000 0.947 152 S CB 1.261 64.430 63.200 -0.052 0.000 1.053 152 S HN 0.436 nan 8.310 nan 0.000 0.482 153 I N 4.458 125.039 120.570 0.018 0.000 2.337 153 I HA 0.321 4.512 4.170 0.035 0.000 0.291 153 I C -0.466 175.469 176.117 -0.304 0.000 1.046 153 I CA -0.351 60.866 61.300 -0.138 0.000 1.324 153 I CB 1.109 39.120 38.000 0.018 0.000 1.409 153 I HN 0.303 nan 8.210 nan 0.000 0.494 154 V N 5.519 125.064 119.914 -0.616 0.000 2.667 154 V HA 0.608 4.749 4.120 0.035 0.000 0.308 154 V C 0.119 175.564 176.094 -1.081 0.000 1.048 154 V CA -0.441 61.354 62.300 -0.842 0.000 0.928 154 V CB 1.875 33.030 31.823 -1.114 0.000 1.004 154 V HN 0.855 nan 8.190 nan 0.000 0.444 155 S N 1.766 117.012 115.700 -0.757 0.000 2.704 155 S HA 0.932 5.422 4.470 0.035 0.000 0.296 155 S C -0.566 173.874 174.600 -0.268 0.000 1.138 155 S CA -0.252 57.632 58.200 -0.527 0.000 0.875 155 S CB 2.166 65.205 63.200 -0.268 0.000 1.151 155 S HN 1.362 nan 8.310 nan 0.000 0.500 156 S N -0.141 115.573 115.700 0.023 0.000 2.546 156 S HA 0.776 5.267 4.470 0.035 0.000 0.274 156 S C -1.076 173.573 174.600 0.080 0.000 1.121 156 S CA -0.611 57.667 58.200 0.129 0.000 0.887 156 S CB 1.531 64.923 63.200 0.319 0.000 1.094 156 S HN 1.051 nan 8.310 nan 0.000 0.474 157 S N 0.933 116.666 115.700 0.055 0.000 2.647 157 S HA 0.578 5.069 4.470 0.035 0.000 0.300 157 S C -0.179 174.440 174.600 0.033 0.000 1.129 157 S CA -0.695 57.526 58.200 0.036 0.000 1.029 157 S CB 0.300 63.512 63.200 0.019 0.000 1.007 157 S HN 0.929 nan 8.310 nan 0.000 0.484 158 R N 2.937 123.454 120.500 0.027 0.000 3.641 158 R HA -0.209 4.152 4.340 0.035 0.000 0.286 158 R C 1.116 177.430 176.300 0.023 0.000 1.153 158 R CA 0.851 56.963 56.100 0.019 0.000 0.775 158 R CB -2.188 28.121 30.300 0.015 0.000 1.215 158 R HN 1.431 nan 8.270 nan 0.000 0.474 159 G N -1.239 107.583 108.800 0.036 0.000 2.212 159 G HA2 -0.360 3.621 3.960 0.035 0.000 0.266 159 G HA3 -0.360 3.621 3.960 0.035 0.000 0.266 159 G C -0.012 174.920 174.900 0.055 0.000 0.978 159 G CA 0.543 45.666 45.100 0.038 0.000 0.632 159 G HN 0.336 nan 8.290 nan 0.000 0.537 160 Q N 0.846 120.678 119.800 0.053 0.000 2.288 160 Q HA 0.532 4.892 4.340 0.035 0.000 0.258 160 Q C 0.485 176.532 176.000 0.079 0.000 0.957 160 Q CA -0.380 55.455 55.803 0.053 0.000 0.919 160 Q CB 1.755 30.512 28.738 0.033 0.000 1.185 160 Q HN 0.299 nan 8.270 nan 0.000 0.408 161 V N 3.875 123.846 119.914 0.096 0.000 2.614 161 V HA 0.167 4.307 4.120 0.035 0.000 0.291 161 V C 0.612 176.726 176.094 0.033 0.000 1.049 161 V CA -0.208 62.164 62.300 0.121 0.000 1.038 161 V CB 0.264 32.185 31.823 0.163 0.000 0.980 161 V HN 0.583 nan 8.190 nan 0.000 0.481 162 R N 4.997 125.480 120.500 -0.029 0.000 2.312 162 R HA 0.438 4.799 4.340 0.035 0.000 0.310 162 R C -0.392 175.836 176.300 -0.120 0.000 1.064 162 R CA -0.788 55.274 56.100 -0.063 0.000 0.983 162 R CB 1.220 31.482 30.300 -0.063 0.000 1.139 162 R HN 0.596 nan 8.270 nan 0.000 0.536 163 R N 0.874 121.324 120.500 -0.084 0.000 2.679 163 R HA 0.277 4.638 4.340 0.035 0.000 0.269 163 R C 0.259 176.504 176.300 -0.092 0.000 1.076 163 R CA -0.051 55.990 56.100 -0.099 0.000 1.160 163 R CB 1.258 31.523 30.300 -0.057 0.000 1.054 163 R HN 0.467 nan 8.270 nan 0.000 0.507 164 S N 0.006 115.648 115.700 -0.098 0.000 3.341 164 S HA 0.462 4.953 4.470 0.035 0.000 0.326 164 S C -0.668 173.886 174.600 -0.077 0.000 1.178 164 S CA -0.771 57.385 58.200 -0.074 0.000 1.002 164 S CB 0.582 63.739 63.200 -0.072 0.000 1.385 164 S HN 0.330 nan 8.310 nan 0.000 0.710 165 L N 1.529 122.708 121.223 -0.072 0.000 2.472 165 L HA 0.469 4.829 4.340 0.035 0.000 0.260 165 L C 1.033 177.758 176.870 -0.242 0.000 1.209 165 L CA 0.096 54.829 54.840 -0.178 0.000 0.817 165 L CB -0.138 41.799 42.059 -0.204 0.000 1.106 165 L HN 0.858 nan 8.230 nan 0.000 0.479 166 G N 0.454 108.989 108.800 -0.441 0.000 2.600 166 G HA2 0.711 4.692 3.960 0.035 0.000 0.303 166 G HA3 0.711 4.692 3.960 0.035 0.000 0.303 166 G C -1.693 172.775 174.900 -0.719 0.000 1.253 166 G CA -0.358 44.542 45.100 -0.334 0.000 0.974 166 G HN 0.332 nan 8.290 nan 0.000 0.483 167 F N -0.766 119.273 119.950 0.148 0.000 2.588 167 F HA 0.516 5.062 4.527 0.032 0.000 0.314 167 F C -0.142 175.750 175.800 0.153 0.000 1.134 167 F CA -0.748 57.346 58.000 0.156 0.000 0.961 167 F CB 2.180 41.308 39.000 0.214 0.000 1.239 167 F HN 0.513 nan 8.300 nan 0.000 0.448 168 c N 1.412 120.169 118.600 0.262 0.000 2.712 168 c HA 0.598 5.189 4.570 0.035 0.000 0.308 168 c C -1.192 172.997 174.090 0.165 0.000 1.201 168 c CA -0.857 55.582 56.329 0.182 0.000 1.554 168 c CB 2.203 44.780 42.510 0.112 0.000 2.117 168 c HN 0.770 nan 8.230 nan 0.000 0.480 169 D N 0.970 121.459 120.400 0.149 0.000 2.549 169 D HA 0.382 5.043 4.640 0.035 0.000 0.251 169 D C 0.061 176.430 176.300 0.114 0.000 1.153 169 D CA 0.064 54.137 54.000 0.122 0.000 0.861 169 D CB 1.755 42.628 40.800 0.121 0.000 1.207 169 D HN 0.773 nan 8.370 nan 0.000 0.543 170 T N -0.259 114.351 114.554 0.094 0.000 3.296 170 T HA 0.105 4.476 4.350 0.035 0.000 0.285 170 T C 1.340 176.088 174.700 0.081 0.000 1.014 170 T CA -0.264 61.893 62.100 0.094 0.000 0.920 170 T CB 0.200 69.117 68.868 0.082 0.000 1.143 170 T HN 0.189 nan 8.240 nan 0.000 0.522 171 T N 2.496 117.089 114.554 0.064 0.000 2.699 171 T HA -0.145 4.225 4.350 0.035 0.000 0.268 171 T C 1.096 175.821 174.700 0.041 0.000 1.036 171 T CA 1.454 63.576 62.100 0.037 0.000 1.147 171 T CB -0.714 68.160 68.868 0.009 0.000 0.862 171 T HN 0.756 nan 8.240 nan 0.000 0.446 172 N N 0.151 118.888 118.700 0.061 0.000 2.725 172 N HA -0.198 4.563 4.740 0.035 0.000 0.251 172 N C -0.095 175.479 175.510 0.106 0.000 1.031 172 N CA 0.161 53.313 53.050 0.170 0.000 0.720 172 N CB -0.174 38.447 38.487 0.222 0.000 0.930 172 N HN 0.255 nan 8.380 nan 0.000 0.543 173 K N -0.303 119.989 120.400 -0.180 0.000 2.438 173 K HA 0.158 4.499 4.320 0.035 0.000 0.206 173 K C 1.182 177.424 176.600 -0.597 0.000 1.081 173 K CA 0.751 56.907 56.287 -0.218 0.000 1.053 173 K CB 0.463 32.885 32.500 -0.130 0.000 0.908 173 K HN 0.482 nan 8.250 nan 0.000 0.556 174 G N 1.747 109.741 108.800 -1.344 0.000 2.143 174 G HA2 -0.248 3.732 3.960 0.035 0.000 0.249 174 G HA3 -0.248 3.732 3.960 0.035 0.000 0.249 174 G C -0.029 174.380 174.900 -0.818 0.000 0.981 174 G CA 0.173 44.280 45.100 -1.655 0.000 0.665 174 G HN 0.191 nan 8.290 nan 0.000 0.528 175 L N -0.198 120.674 121.223 -0.586 0.000 2.334 175 L HA 0.605 4.966 4.340 0.035 0.000 0.273 175 L C 0.816 177.511 176.870 -0.293 0.000 1.013 175 L CA -1.418 53.158 54.840 -0.439 0.000 0.816 175 L CB 1.279 43.173 42.059 -0.275 0.000 1.278 175 L HN 0.068 nan 8.230 nan 0.000 0.431 176 F N 2.394 122.240 119.950 -0.174 0.000 2.580 176 F HA -0.060 4.487 4.527 0.034 0.000 0.398 176 F C 0.706 176.449 175.800 -0.095 0.000 1.023 176 F CA 0.130 58.043 58.000 -0.145 0.000 1.188 176 F CB 0.183 39.084 39.000 -0.164 0.000 1.005 176 F HN 0.413 nan 8.300 nan 0.000 0.546 177 Q N 3.256 123.143 119.800 0.146 0.000 2.372 177 Q HA 0.479 4.840 4.340 0.035 0.000 0.273 177 Q C -0.976 175.082 176.000 0.098 0.000 1.078 177 Q CA -0.937 54.920 55.803 0.091 0.000 0.806 177 Q CB 2.828 31.604 28.738 0.063 0.000 1.332 177 Q HN 0.337 nan 8.270 nan 0.000 0.435 178 V N 1.910 121.867 119.914 0.071 0.000 2.347 178 V HA 0.301 4.441 4.120 0.035 0.000 0.280 178 V C -0.091 176.059 176.094 0.093 0.000 1.021 178 V CA -0.698 61.647 62.300 0.075 0.000 0.847 178 V CB 1.671 33.516 31.823 0.036 0.000 0.990 178 V HN 0.553 nan 8.190 nan 0.000 0.444 179 V N 6.100 126.102 119.914 0.147 0.000 2.539 179 V HA 0.822 4.962 4.120 0.035 0.000 0.292 179 V C 0.210 176.410 176.094 0.176 0.000 1.045 179 V CA 0.213 62.623 62.300 0.183 0.000 0.945 179 V CB 2.058 34.037 31.823 0.260 0.000 0.993 179 V HN 1.087 nan 8.190 nan 0.000 0.464 180 S N 4.153 119.845 115.700 -0.014 0.000 2.595 180 S HA 1.007 5.498 4.470 0.035 0.000 0.281 180 S C -0.419 173.592 174.600 -0.982 0.000 1.117 180 S CA -0.172 57.782 58.200 -0.409 0.000 0.873 180 S CB 1.933 64.957 63.200 -0.295 0.000 1.108 180 S HN 1.611 nan 8.310 nan 0.000 0.477 181 G N -1.166 106.611 108.800 -1.706 0.000 2.576 181 G HA2 0.764 4.745 3.960 0.035 0.000 0.290 181 G HA3 0.764 4.745 3.960 0.035 0.000 0.290 181 G C -0.638 173.500 174.900 -1.270 0.000 1.442 181 G CA -0.217 43.645 45.100 -2.063 0.000 0.792 181 G HN 1.563 nan 8.290 nan 0.000 0.491 182 G N -0.859 107.490 108.800 -0.751 0.000 2.579 182 G HA2 0.779 4.760 3.960 0.035 0.000 0.292 182 G HA3 0.779 4.760 3.960 0.035 0.000 0.292 182 G C -0.823 173.992 174.900 -0.142 0.000 1.484 182 G CA 0.095 44.933 45.100 -0.436 0.000 0.813 182 G HN 1.722 nan 8.290 nan 0.000 0.515 183 M N -0.663 118.814 119.600 -0.206 0.000 2.732 183 M HA 0.684 5.185 4.480 0.035 0.000 0.272 183 M C -1.578 174.820 176.300 0.164 0.000 1.203 183 M CA -1.047 54.324 55.300 0.118 0.000 0.841 183 M CB 1.697 34.380 32.600 0.139 0.000 1.685 183 M HN 0.387 nan 8.290 nan 0.000 0.492 184 V N 2.440 122.539 119.914 0.308 0.000 2.530 184 V HA 0.473 4.614 4.120 0.035 0.000 0.282 184 V C -0.347 175.889 176.094 0.237 0.000 1.048 184 V CA -0.264 62.207 62.300 0.285 0.000 0.997 184 V CB 1.171 33.145 31.823 0.252 0.000 0.987 184 V HN 0.654 nan 8.190 nan 0.000 0.477 185 L N 4.396 125.778 121.223 0.264 0.000 2.381 185 L HA 0.464 4.825 4.340 0.035 0.000 0.274 185 L C -0.124 176.847 176.870 0.168 0.000 0.988 185 L CA -0.314 54.656 54.840 0.216 0.000 0.824 185 L CB 1.977 44.178 42.059 0.236 0.000 1.263 185 L HN 0.638 nan 8.230 nan 0.000 0.410 186 Q N 4.279 124.089 119.800 0.017 0.000 2.307 186 Q HA 0.489 4.850 4.340 0.035 0.000 0.259 186 Q C -1.450 174.502 176.000 -0.081 0.000 0.998 186 Q CA -0.221 55.435 55.803 -0.246 0.000 0.923 186 Q CB 0.835 29.279 28.738 -0.489 0.000 1.196 186 Q HN 0.545 nan 8.270 nan 0.000 0.416 187 L N 3.220 124.445 121.223 0.003 0.000 2.342 187 L HA 0.466 4.827 4.340 0.035 0.000 0.271 187 L C -0.317 176.576 176.870 0.037 0.000 1.008 187 L CA -0.929 53.940 54.840 0.048 0.000 0.818 187 L CB 2.137 44.244 42.059 0.080 0.000 1.296 187 L HN 0.624 nan 8.230 nan 0.000 0.427 188 Q N 0.947 120.761 119.800 0.024 0.000 2.215 188 Q HA 0.282 4.642 4.340 0.035 0.000 0.256 188 Q C -0.635 175.384 176.000 0.032 0.000 0.972 188 Q CA -0.784 55.035 55.803 0.026 0.000 0.889 188 Q CB 1.781 30.527 28.738 0.013 0.000 1.281 188 Q HN 0.444 nan 8.270 nan 0.000 0.456 189 Q N 0.231 120.050 119.800 0.033 0.000 2.283 189 Q HA 0.000 4.361 4.340 0.035 0.000 0.301 189 Q C 0.429 176.430 176.000 0.002 0.000 1.063 189 Q CA 1.429 57.245 55.803 0.021 0.000 0.952 189 Q CB -0.069 28.683 28.738 0.023 0.000 1.166 189 Q HN 0.904 nan 8.270 nan 0.000 0.381 190 G N 3.640 112.428 108.800 -0.020 0.000 2.253 190 G HA2 -0.243 3.738 3.960 0.035 0.000 0.251 190 G HA3 -0.243 3.738 3.960 0.035 0.000 0.251 190 G C -0.310 174.581 174.900 -0.016 0.000 0.998 190 G CA 0.135 45.219 45.100 -0.027 0.000 0.621 190 G HN 0.738 nan 8.290 nan 0.000 0.524 191 D N 1.604 122.004 120.400 0.000 0.000 2.472 191 D HA 0.415 5.075 4.640 0.035 0.000 0.237 191 D C 0.862 177.187 176.300 0.042 0.000 1.141 191 D CA 0.769 54.785 54.000 0.027 0.000 0.875 191 D CB 0.474 41.290 40.800 0.027 0.000 1.192 191 D HN 0.572 nan 8.370 nan 0.000 0.450 192 Q N 0.228 120.096 119.800 0.115 0.000 2.306 192 Q HA 0.700 5.061 4.340 0.035 0.000 0.265 192 Q C -1.045 175.124 176.000 0.282 0.000 1.022 192 Q CA -0.999 54.927 55.803 0.205 0.000 0.853 192 Q CB 2.489 31.360 28.738 0.223 0.000 1.327 192 Q HN 0.157 nan 8.270 nan 0.000 0.449 193 V N 1.812 121.925 119.914 0.332 0.000 2.686 193 V HA 0.670 4.811 4.120 0.035 0.000 0.306 193 V C -1.346 174.973 176.094 0.375 0.000 1.065 193 V CA -0.744 61.599 62.300 0.070 0.000 0.894 193 V CB 1.133 32.720 31.823 -0.392 0.000 1.004 193 V HN 0.906 nan 8.190 nan 0.000 0.424 194 W N 3.081 124.390 121.300 0.014 0.000 3.005 194 W HA 0.838 5.524 4.660 0.044 0.000 0.343 194 W C -2.060 174.360 176.519 -0.165 0.000 1.243 194 W CA -1.162 56.210 57.345 0.045 0.000 1.186 194 W CB 1.025 30.511 29.460 0.043 0.000 1.453 194 W HN 0.320 nan 8.180 nan 0.000 0.575 195 V N 2.083 121.944 119.914 -0.089 0.000 2.439 195 V HA 0.400 4.540 4.120 0.035 0.000 0.282 195 V C -0.286 175.819 176.094 0.017 0.000 1.039 195 V CA -0.573 61.565 62.300 -0.270 0.000 0.913 195 V CB 1.055 32.604 31.823 -0.456 0.000 0.983 195 V HN 0.599 nan 8.190 nan 0.000 0.460 196 E N 3.366 123.527 120.200 -0.065 0.000 2.222 196 E HA 0.456 4.827 4.350 0.035 0.000 0.267 196 E C -0.814 175.756 176.600 -0.049 0.000 0.884 196 E CA -0.873 55.548 56.400 0.035 0.000 0.764 196 E CB 2.323 32.092 29.700 0.116 0.000 1.169 196 E HN 0.770 nan 8.360 nan 0.000 0.413 197 K N 1.719 122.101 120.400 -0.029 0.000 2.095 197 K HA 0.297 4.638 4.320 0.035 0.000 0.252 197 K C -0.295 176.304 176.600 -0.003 0.000 0.977 197 K CA -0.837 55.431 56.287 -0.031 0.000 0.900 197 K CB 1.005 33.485 32.500 -0.033 0.000 1.060 197 K HN 0.234 nan 8.250 nan 0.000 0.449 198 D N 2.416 122.819 120.400 0.006 0.000 2.401 198 D HA 0.044 4.705 4.640 0.035 0.000 0.254 198 D C -1.365 174.946 176.300 0.017 0.000 1.192 198 D CA -2.246 51.763 54.000 0.014 0.000 0.885 198 D CB 1.181 41.995 40.800 0.023 0.000 1.147 198 D HN 0.340 nan 8.370 nan 0.000 0.478 199 P HA -0.120 nan 4.420 nan 0.000 0.222 199 P C 0.499 177.808 177.300 0.015 0.000 1.147 199 P CA 1.117 64.224 63.100 0.012 0.000 0.790 199 P CB 0.356 32.061 31.700 0.008 0.000 0.780 200 K N -0.595 119.816 120.400 0.019 0.000 2.361 200 K HA 0.124 4.465 4.320 0.035 0.000 0.194 200 K C 0.575 177.196 176.600 0.036 0.000 1.032 200 K CA 0.429 56.729 56.287 0.021 0.000 1.048 200 K CB 0.372 32.881 32.500 0.016 0.000 0.842 200 K HN 0.091 nan 8.250 nan 0.000 0.526 201 K N 0.454 120.882 120.400 0.047 0.000 2.756 201 K HA 0.216 4.557 4.320 0.035 0.000 0.218 201 K C -0.572 176.077 176.600 0.082 0.000 1.057 201 K CA -0.342 55.989 56.287 0.074 0.000 1.056 201 K CB 1.760 34.305 32.500 0.074 0.000 1.235 201 K HN 0.094 nan 8.250 nan 0.000 0.547 202 G N 1.394 110.252 108.800 0.097 0.000 4.921 202 G HA2 -0.015 3.965 3.960 0.035 0.000 0.248 202 G HA3 -0.015 3.965 3.960 0.035 0.000 0.248 202 G C -0.822 174.146 174.900 0.113 0.000 1.026 202 G CA -0.189 44.957 45.100 0.076 0.000 0.825 202 G HN 0.519 nan 8.290 nan 0.000 0.538 203 H N 0.912 120.043 119.070 0.102 0.000 2.742 203 H HA 0.454 5.030 4.556 0.034 0.000 0.302 203 H C -0.892 174.523 175.328 0.146 0.000 1.069 203 H CA 0.176 56.312 56.048 0.148 0.000 1.446 203 H CB 0.986 30.907 29.762 0.266 0.000 1.462 203 H HN 0.059 nan 8.280 nan 0.000 0.499 204 I N 6.734 127.048 120.570 -0.425 0.000 2.447 204 I HA 0.022 4.213 4.170 0.035 0.000 0.287 204 I C -0.570 175.320 176.117 -0.378 0.000 1.023 204 I CA -1.001 60.139 61.300 -0.266 0.000 1.083 204 I CB 1.368 39.273 38.000 -0.160 0.000 1.245 204 I HN 0.547 nan 8.210 nan 0.000 0.434 205 Y N 6.237 126.395 120.300 -0.236 0.000 2.712 205 Y HA 0.068 4.638 4.550 0.034 0.000 0.333 205 Y C 0.068 175.951 175.900 -0.029 0.000 1.225 205 Y CA 0.268 58.344 58.100 -0.040 0.000 1.499 205 Y CB 0.518 39.086 38.460 0.180 0.000 1.288 205 Y HN 0.573 nan 8.280 nan 0.000 0.575 206 Q N 4.834 124.179 119.800 -0.757 0.000 2.309 206 Q HA 0.674 5.035 4.340 0.035 0.000 0.270 206 Q C -0.778 174.688 176.000 -0.891 0.000 1.023 206 Q CA 0.012 55.442 55.803 -0.621 0.000 0.758 206 Q CB 1.367 29.931 28.738 -0.290 0.000 1.247 206 Q HN 1.058 nan 8.270 nan 0.000 0.455 207 G N 0.751 109.158 108.800 -0.655 0.000 2.323 207 G HA2 0.247 4.227 3.960 0.035 0.000 0.291 207 G HA3 0.247 4.227 3.960 0.035 0.000 0.291 207 G C -0.495 174.462 174.900 0.094 0.000 1.278 207 G CA -0.160 44.790 45.100 -0.250 0.000 0.860 207 G HN 0.806 nan 8.290 nan 0.000 0.504 208 S N -1.318 114.499 115.700 0.195 0.000 2.559 208 S HA 0.252 4.742 4.470 0.035 0.000 0.226 208 S C 1.108 175.815 174.600 0.177 0.000 1.000 208 S CA 0.794 59.091 58.200 0.162 0.000 0.948 208 S CB 0.592 63.853 63.200 0.102 0.000 0.870 208 S HN 0.544 nan 8.310 nan 0.000 0.497 209 E N 1.340 121.700 120.200 0.266 0.000 2.152 209 E HA 0.265 4.635 4.350 0.035 0.000 0.192 209 E C 0.766 177.328 176.600 -0.063 0.000 0.983 209 E CA 0.860 57.329 56.400 0.115 0.000 0.818 209 E CB 0.230 30.033 29.700 0.171 0.000 0.758 209 E HN 0.706 nan 8.360 nan 0.000 0.467 210 A N 0.454 123.225 122.820 -0.081 0.000 2.586 210 A HA 0.403 4.743 4.320 0.035 0.000 0.290 210 A C -1.721 175.843 177.584 -0.032 0.000 1.086 210 A CA -0.860 51.051 52.037 -0.211 0.000 0.665 210 A CB 1.553 20.173 19.000 -0.632 0.000 1.279 210 A HN -0.090 nan 8.150 nan 0.000 0.423 211 D N 0.392 120.770 120.400 -0.036 0.000 2.340 211 D HA 0.690 5.350 4.640 0.035 0.000 0.240 211 D C -0.756 175.594 176.300 0.084 0.000 1.001 211 D CA -0.040 53.996 54.000 0.060 0.000 0.888 211 D CB 2.174 43.009 40.800 0.058 0.000 1.310 211 D HN 0.358 nan 8.370 nan 0.000 0.474 212 S N 0.282 116.082 115.700 0.168 0.000 2.503 212 S HA 0.575 5.065 4.470 0.035 0.000 0.301 212 S C -0.692 174.122 174.600 0.357 0.000 1.087 212 S CA -0.730 57.620 58.200 0.250 0.000 1.042 212 S CB 2.258 65.622 63.200 0.274 0.000 1.043 212 S HN 0.281 nan 8.310 nan 0.000 0.489 213 V N 3.967 124.059 119.914 0.298 0.000 2.789 213 V HA 0.803 4.944 4.120 0.035 0.000 0.311 213 V C -2.028 174.029 176.094 -0.062 0.000 1.073 213 V CA -0.774 61.602 62.300 0.127 0.000 0.921 213 V CB 1.821 33.669 31.823 0.042 0.000 1.009 213 V HN 0.790 nan 8.190 nan 0.000 0.426 214 F N 4.870 124.426 119.950 -0.655 0.000 2.518 214 F HA 0.851 5.397 4.527 0.032 0.000 0.323 214 F C -0.253 175.199 175.800 -0.580 0.000 1.129 214 F CA -0.620 56.952 58.000 -0.713 0.000 0.920 214 F CB 1.995 40.161 39.000 -1.390 0.000 1.160 214 F HN 0.526 nan 8.300 nan 0.000 0.440 215 S N 2.504 117.765 115.700 -0.732 0.000 2.599 215 S HA 0.980 5.471 4.470 0.035 0.000 0.287 215 S C -0.535 173.309 174.600 -1.260 0.000 1.105 215 S CA -0.645 56.841 58.200 -1.189 0.000 0.899 215 S CB 1.994 64.876 63.200 -0.530 0.000 1.100 215 S HN 1.070 nan 8.310 nan 0.000 0.482 216 G N 0.890 108.836 108.800 -1.423 0.000 2.703 216 G HA2 0.722 4.703 3.960 0.035 0.000 0.294 216 G HA3 0.722 4.703 3.960 0.035 0.000 0.294 216 G C -1.775 172.830 174.900 -0.492 0.000 1.451 216 G CA -0.742 43.755 45.100 -1.005 0.000 0.869 216 G HN 0.785 nan 8.290 nan 0.000 0.516 217 F N -0.346 119.327 119.950 -0.460 0.000 2.688 217 F HA 0.708 5.258 4.527 0.039 0.000 0.308 217 F C -1.325 174.396 175.800 -0.133 0.000 1.117 217 F CA -1.613 56.293 58.000 -0.157 0.000 0.976 217 F CB 1.308 40.228 39.000 -0.134 0.000 1.291 217 F HN 0.562 nan 8.300 nan 0.000 0.439 218 L N 3.738 125.006 121.223 0.074 0.000 2.410 218 L HA 0.398 4.759 4.340 0.035 0.000 0.273 218 L C 0.048 176.883 176.870 -0.058 0.000 1.152 218 L CA 0.229 54.817 54.840 -0.420 0.000 0.855 218 L CB 0.439 42.262 42.059 -0.394 0.000 1.129 218 L HN 0.835 nan 8.230 nan 0.000 0.463 219 I N 4.305 124.788 120.570 -0.146 0.000 2.512 219 I HA 0.117 4.307 4.170 0.035 0.000 0.247 219 I C -0.174 176.058 176.117 0.193 0.000 1.094 219 I CA 0.454 61.814 61.300 0.101 0.000 1.427 219 I CB -0.072 37.996 38.000 0.113 0.000 1.149 219 I HN 0.632 nan 8.210 nan 0.000 0.438 220 F N -0.308 119.624 119.950 -0.029 0.000 2.650 220 F HA 0.624 5.169 4.527 0.030 0.000 0.310 220 F C -3.295 172.525 175.800 0.034 0.000 1.112 220 F CA -2.652 55.347 58.000 -0.001 0.000 0.986 220 F CB 0.406 39.413 39.000 0.010 0.000 1.285 220 F HN -0.314 nan 8.300 nan 0.000 0.440 221 P HA 0.277 nan 4.420 nan 0.000 0.274 221 P C -0.647 176.772 177.300 0.198 0.000 1.231 221 P CA -0.165 62.982 63.100 0.079 0.000 0.790 221 P CB 1.721 33.476 31.700 0.092 0.000 0.951 222 S N 0.000 115.775 115.700 0.124 0.000 2.498 222 S HA 0.000 4.491 4.470 0.035 0.000 0.327 222 S CA 0.000 58.307 58.200 0.178 0.000 1.107 222 S CB 0.000 63.243 63.200 0.072 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517