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 2gjs_1_A DATA FIRST_RESID 91 DATA SEQUENCE VYKVLLLGAP GVGKSALARI FGGVXXXXXX XXXGHTYDRS IVVDGEEASL DATA SEQUENCE MVYDIWXXXX XXXLPGHCMA MGDAYVIVYS VTDKGSFEKA SELRVQLRRA DATA SEQUENCE RQXXDVPIIL VGNKSDLVRS REVSVDEGRA CAVVFDCKFI ETSAALHHNV DATA SEQUENCE QALFEGVVRQ IRLRRDSK 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 91 V HA 0.000 nan 4.120 nan 0.000 0.244 91 V C 0.000 175.904 176.094 -0.317 0.000 1.182 91 V CA 0.000 62.041 62.300 -0.432 0.000 1.235 91 V CB 0.000 31.730 31.823 -0.155 0.000 1.184 92 Y N 2.503 122.834 120.300 0.052 0.000 2.409 92 Y HA 0.662 5.213 4.550 0.000 0.000 0.343 92 Y C 0.278 176.214 175.900 0.060 0.000 0.973 92 Y CA -1.567 56.556 58.100 0.039 0.000 1.064 92 Y CB 2.091 40.566 38.460 0.026 0.000 1.207 92 Y HN 0.484 nan 8.280 nan 0.000 0.452 93 K N 2.518 123.045 120.400 0.212 0.000 2.183 93 K HA 0.704 5.024 4.320 0.000 0.000 0.274 93 K C -1.220 175.425 176.600 0.076 0.000 1.009 93 K CA -0.760 55.637 56.287 0.183 0.000 0.888 93 K CB 1.683 34.251 32.500 0.114 0.000 1.078 93 K HN 0.341 nan 8.250 nan 0.000 0.459 94 V N 4.125 124.115 119.914 0.127 0.000 2.531 94 V HA 0.269 4.389 4.120 0.000 0.000 0.301 94 V C -0.922 175.226 176.094 0.090 0.000 1.034 94 V CA -1.023 61.294 62.300 0.028 0.000 0.865 94 V CB 1.464 33.319 31.823 0.054 0.000 0.995 94 V HN 0.560 nan 8.190 nan 0.000 0.424 95 L N 6.232 127.446 121.223 -0.014 0.000 2.275 95 L HA 0.573 4.913 4.340 0.000 0.000 0.288 95 L C -0.496 176.440 176.870 0.110 0.000 1.046 95 L CA 0.073 54.978 54.840 0.107 0.000 0.805 95 L CB 1.081 43.219 42.059 0.131 0.000 1.193 95 L HN 0.551 nan 8.230 nan 0.000 0.426 96 L N 6.672 127.983 121.223 0.146 0.000 2.260 96 L HA 0.412 4.752 4.340 0.000 0.000 0.289 96 L C -0.500 176.381 176.870 0.018 0.000 1.057 96 L CA -0.186 54.709 54.840 0.091 0.000 0.811 96 L CB 0.610 42.752 42.059 0.138 0.000 1.184 96 L HN 0.541 nan 8.230 nan 0.000 0.429 97 L N 2.952 124.079 121.223 -0.160 0.000 2.333 97 L HA 0.968 5.308 4.340 0.000 0.000 0.269 97 L C 0.270 176.956 176.870 -0.307 0.000 1.010 97 L CA -0.674 53.825 54.840 -0.567 0.000 0.818 97 L CB 2.082 43.654 42.059 -0.812 0.000 1.306 97 L HN 0.750 nan 8.230 nan 0.000 0.430 98 G N 0.472 109.104 108.800 -0.280 0.000 2.350 98 G HA2 0.403 4.363 3.960 0.000 0.000 0.304 98 G HA3 0.403 4.363 3.960 0.000 0.000 0.304 98 G C -1.335 173.723 174.900 0.264 0.000 1.421 98 G CA -0.278 44.849 45.100 0.046 0.000 0.934 98 G HN 0.804 nan 8.290 nan 0.000 0.632 99 A N 0.664 123.624 122.820 0.233 0.000 2.492 99 A HA 0.654 4.974 4.320 0.000 0.000 0.236 99 A C -1.824 175.884 177.584 0.206 0.000 1.078 99 A CA -0.338 51.837 52.037 0.229 0.000 0.773 99 A CB -0.504 18.603 19.000 0.179 0.000 1.023 99 A HN 0.533 nan 8.150 nan 0.000 0.504 100 P HA 0.270 nan 4.420 nan 0.000 0.266 100 P C 0.920 178.292 177.300 0.119 0.000 1.195 100 P CA 1.705 64.886 63.100 0.135 0.000 0.768 100 P CB 0.526 32.285 31.700 0.098 0.000 0.838 101 G N 1.423 110.289 108.800 0.109 0.000 2.176 101 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 101 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 101 G C 0.661 175.616 174.900 0.092 0.000 0.979 101 G CA 0.252 45.407 45.100 0.092 0.000 0.641 101 G HN 0.567 nan 8.290 nan 0.000 0.530 102 V N -2.475 117.502 119.914 0.105 0.000 3.235 102 V HA 0.574 4.694 4.120 0.000 0.000 0.259 102 V C 1.862 177.995 176.094 0.064 0.000 1.133 102 V CA 1.664 64.021 62.300 0.096 0.000 1.128 102 V CB 0.054 31.949 31.823 0.121 0.000 0.757 102 V HN 2.241 nan 8.190 nan 0.000 0.469 103 G N 0.286 109.128 108.800 0.070 0.000 2.145 103 G HA2 -0.193 3.767 3.960 0.000 0.000 0.145 103 G HA3 -0.193 3.767 3.960 0.000 0.000 0.145 103 G C 0.524 175.459 174.900 0.058 0.000 1.017 103 G CA 0.262 45.395 45.100 0.056 0.000 0.682 103 G HN 0.459 nan 8.290 nan 0.000 0.504 104 K N 0.472 120.921 120.400 0.083 0.000 2.032 104 K HA -0.072 4.248 4.320 0.000 0.000 0.209 104 K C 2.575 179.232 176.600 0.095 0.000 1.048 104 K CA 1.814 58.159 56.287 0.097 0.000 0.927 104 K CB -0.229 32.354 32.500 0.139 0.000 0.712 104 K HN 0.317 nan 8.250 nan 0.000 0.441 105 S N 0.792 116.553 115.700 0.102 0.000 2.383 105 S HA -0.094 4.376 4.470 0.000 0.000 0.227 105 S C 2.133 176.751 174.600 0.030 0.000 1.026 105 S CA 1.020 59.277 58.200 0.094 0.000 0.981 105 S CB -0.194 63.082 63.200 0.127 0.000 0.818 105 S HN 0.427 nan 8.310 nan 0.000 0.472 106 A N 1.827 124.669 122.820 0.036 0.000 1.865 106 A HA -0.077 4.243 4.320 0.000 0.000 0.217 106 A C 2.126 179.699 177.584 -0.019 0.000 1.191 106 A CA 1.348 53.393 52.037 0.014 0.000 0.623 106 A CB -0.873 18.148 19.000 0.035 0.000 0.826 106 A HN 0.443 nan 8.150 nan 0.000 0.444 107 L N -0.852 120.379 121.223 0.013 0.000 2.017 107 L HA -0.213 4.127 4.340 0.000 0.000 0.208 107 L C 3.135 180.028 176.870 0.039 0.000 1.073 107 L CA 1.219 56.093 54.840 0.057 0.000 0.745 107 L CB -0.617 41.499 42.059 0.097 0.000 0.894 107 L HN 0.444 nan 8.230 nan 0.000 0.432 108 A N 0.035 122.823 122.820 -0.053 0.000 1.902 108 A HA -0.205 4.115 4.320 0.000 0.000 0.217 108 A C 2.391 179.581 177.584 -0.655 0.000 1.181 108 A CA 1.569 53.415 52.037 -0.319 0.000 0.623 108 A CB -0.479 18.328 19.000 -0.320 0.000 0.818 108 A HN 0.338 nan 8.150 nan 0.000 0.443 109 R N -0.651 119.553 120.500 -0.495 0.000 2.092 109 R HA 0.018 4.358 4.340 0.000 0.000 0.231 109 R C 1.994 178.146 176.300 -0.247 0.000 1.119 109 R CA 1.346 57.208 56.100 -0.397 0.000 0.970 109 R CB -0.473 29.748 30.300 -0.133 0.000 0.864 109 R HN 0.575 nan 8.270 nan 0.000 0.440 110 I N 0.291 120.738 120.570 -0.205 0.000 2.127 110 I HA -0.322 3.848 4.170 0.000 0.000 0.241 110 I C 2.296 178.297 176.117 -0.192 0.000 1.075 110 I CA 1.481 62.640 61.300 -0.234 0.000 1.334 110 I CB -0.377 37.416 38.000 -0.346 0.000 1.040 110 I HN 0.085 nan 8.210 nan 0.000 0.405 111 F N 1.907 121.659 119.950 -0.330 0.000 2.095 111 F HA -0.167 4.360 4.527 0.000 0.000 0.298 111 F C 2.244 177.844 175.800 -0.333 0.000 1.104 111 F CA 1.816 59.559 58.000 -0.428 0.000 1.232 111 F CB -0.760 37.660 39.000 -0.967 0.000 0.987 111 F HN -0.014 nan 8.300 nan 0.000 0.475 112 G N -0.885 107.697 108.800 -0.365 0.000 2.598 112 G HA2 0.146 4.106 3.960 0.000 0.000 0.215 112 G HA3 0.146 4.106 3.960 0.000 0.000 0.215 112 G C 1.331 176.109 174.900 -0.204 0.000 1.131 112 G CA 0.420 45.363 45.100 -0.261 0.000 0.785 112 G HN 1.158 nan 8.290 nan 0.000 0.539 113 G N -1.452 107.225 108.800 -0.205 0.000 2.198 113 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 113 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 113 G C 0.053 174.914 174.900 -0.066 0.000 1.042 113 G CA 0.257 45.278 45.100 -0.132 0.000 0.791 113 G HN 0.676 nan 8.290 nan 0.000 0.502 125 H N -1.107 117.998 119.070 0.059 0.000 2.950 125 H HA 0.623 5.179 4.556 0.000 0.000 0.307 125 H C -0.866 174.341 175.328 -0.201 0.000 1.403 125 H CA 0.350 56.341 56.048 -0.095 0.000 1.145 125 H CB 1.560 31.227 29.762 -0.158 0.000 1.844 125 H HN 0.923 nan 8.280 nan 0.000 0.515 126 T N -0.493 113.906 114.554 -0.259 0.000 2.887 126 T HA 0.760 5.111 4.350 0.000 0.000 0.288 126 T C -1.216 173.050 174.700 -0.723 0.000 1.021 126 T CA -0.636 61.210 62.100 -0.425 0.000 1.000 126 T CB 1.625 70.205 68.868 -0.480 0.000 1.034 126 T HN 0.341 nan 8.240 nan 0.000 0.467 127 Y N 0.212 120.462 120.300 -0.084 0.000 2.457 127 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 127 Y C -0.131 175.793 175.900 0.039 0.000 0.994 127 Y CA -1.046 57.049 58.100 -0.010 0.000 1.031 127 Y CB 2.210 40.722 38.460 0.087 0.000 1.246 127 Y HN 0.767 nan 8.280 nan 0.000 0.449 128 D N 2.025 122.496 120.400 0.118 0.000 2.423 128 D HA 0.599 5.239 4.640 0.000 0.000 0.235 128 D C -1.142 175.144 176.300 -0.023 0.000 1.011 128 D CA -0.487 53.569 54.000 0.095 0.000 0.963 128 D CB 2.088 42.895 40.800 0.011 0.000 1.349 128 D HN 0.572 nan 8.370 nan 0.000 0.508 129 R N 0.862 121.341 120.500 -0.034 0.000 3.737 129 R HA 0.134 4.474 4.340 0.000 0.000 0.240 129 R C -1.730 174.530 176.300 -0.066 0.000 1.044 129 R CA -0.485 55.480 56.100 -0.226 0.000 1.164 129 R CB 1.234 31.034 30.300 -0.833 0.000 1.244 129 R HN 0.432 nan 8.270 nan 0.000 0.537 130 S N 4.347 120.001 115.700 -0.077 0.000 2.480 130 S HA 0.663 5.133 4.470 0.000 0.000 0.286 130 S C 0.296 174.882 174.600 -0.024 0.000 1.180 130 S CA -0.726 57.461 58.200 -0.022 0.000 1.075 130 S CB 0.942 64.124 63.200 -0.030 0.000 0.996 130 S HN 0.450 nan 8.310 nan 0.000 0.487 131 I N -0.916 119.675 120.570 0.035 0.000 2.934 131 I HA 0.761 4.931 4.170 0.000 0.000 0.306 131 I C -1.155 174.994 176.117 0.053 0.000 1.110 131 I CA -1.367 59.961 61.300 0.046 0.000 1.019 131 I CB 1.806 39.872 38.000 0.110 0.000 1.227 131 I HN 0.213 nan 8.210 nan 0.000 0.434 132 V N 4.311 124.251 119.914 0.044 0.000 2.370 132 V HA 0.493 4.613 4.120 0.000 0.000 0.283 132 V C -0.107 176.019 176.094 0.054 0.000 1.023 132 V CA -0.531 61.794 62.300 0.042 0.000 0.857 132 V CB 1.481 33.319 31.823 0.025 0.000 0.985 132 V HN 0.538 nan 8.190 nan 0.000 0.443 133 V N 3.716 123.666 119.914 0.061 0.000 2.531 133 V HA 0.428 4.548 4.120 0.000 0.000 0.301 133 V C -0.208 175.915 176.094 0.048 0.000 1.034 133 V CA -0.754 61.583 62.300 0.061 0.000 0.865 133 V CB 1.667 33.539 31.823 0.081 0.000 0.995 133 V HN 0.960 nan 8.190 nan 0.000 0.424 134 D N 4.128 124.550 120.400 0.037 0.000 2.692 134 D HA -0.209 4.431 4.640 0.000 0.000 0.233 134 D C 1.357 177.675 176.300 0.028 0.000 1.172 134 D CA 1.682 55.700 54.000 0.030 0.000 0.636 134 D CB -1.002 39.815 40.800 0.029 0.000 1.028 134 D HN 1.486 nan 8.370 nan 0.000 0.419 135 G N -0.116 108.700 108.800 0.027 0.000 2.162 135 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 135 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 135 G C 0.092 175.007 174.900 0.024 0.000 0.976 135 G CA 0.660 45.773 45.100 0.023 0.000 0.655 135 G HN 0.651 nan 8.290 nan 0.000 0.533 136 E N 0.242 120.462 120.200 0.033 0.000 2.210 136 E HA 0.498 4.848 4.350 0.000 0.000 0.266 136 E C -0.483 176.141 176.600 0.040 0.000 0.883 136 E CA -0.494 55.927 56.400 0.035 0.000 0.761 136 E CB 1.366 31.092 29.700 0.044 0.000 1.156 136 E HN 0.105 nan 8.360 nan 0.000 0.412 137 E N 1.952 122.168 120.200 0.026 0.000 2.354 137 E HA 0.547 4.897 4.350 0.000 0.000 0.269 137 E C -1.210 175.402 176.600 0.020 0.000 1.036 137 E CA 0.139 56.551 56.400 0.020 0.000 0.876 137 E CB 1.394 31.096 29.700 0.002 0.000 1.009 137 E HN 0.558 nan 8.360 nan 0.000 0.416 138 A N 3.023 125.861 122.820 0.030 0.000 2.486 138 A HA 0.653 4.973 4.320 0.000 0.000 0.300 138 A C -0.517 177.070 177.584 0.005 0.000 1.048 138 A CA -0.600 51.443 52.037 0.009 0.000 0.696 138 A CB 2.432 21.517 19.000 0.141 0.000 1.278 138 A HN 0.553 nan 8.150 nan 0.000 0.405 139 S N 0.912 116.567 115.700 -0.075 0.000 2.462 139 S HA 0.661 5.131 4.470 0.000 0.000 0.294 139 S C -0.669 173.961 174.600 0.050 0.000 1.144 139 S CA -0.346 57.849 58.200 -0.008 0.000 1.088 139 S CB 0.479 63.654 63.200 -0.042 0.000 1.009 139 S HN 0.529 nan 8.310 nan 0.000 0.484 140 L N 3.718 125.058 121.223 0.194 0.000 2.313 140 L HA 0.525 4.865 4.340 0.000 0.000 0.283 140 L C -0.372 176.641 176.870 0.238 0.000 1.013 140 L CA -0.333 54.651 54.840 0.240 0.000 0.816 140 L CB 1.637 43.841 42.059 0.242 0.000 1.236 140 L HN 0.538 nan 8.230 nan 0.000 0.419 141 M N 4.378 124.086 119.600 0.180 0.000 2.080 141 M HA 0.361 4.841 4.480 0.000 0.000 0.350 141 M C -1.201 175.195 176.300 0.161 0.000 1.173 141 M CA -0.590 54.803 55.300 0.155 0.000 1.052 141 M CB 1.119 33.810 32.600 0.152 0.000 1.577 141 M HN 0.247 nan 8.290 nan 0.000 0.455 142 V N 6.418 126.405 119.914 0.121 0.000 2.364 142 V HA 0.205 4.325 4.120 0.000 0.000 0.272 142 V C -0.990 175.204 176.094 0.166 0.000 1.036 142 V CA -0.398 61.976 62.300 0.123 0.000 0.880 142 V CB 0.450 32.245 31.823 -0.046 0.000 0.991 142 V HN 0.611 nan 8.190 nan 0.000 0.460 143 Y N 2.535 122.930 120.300 0.158 0.000 2.454 143 Y HA 0.318 4.868 4.550 -0.000 0.000 0.345 143 Y C 0.562 176.589 175.900 0.212 0.000 0.970 143 Y CA -0.725 57.480 58.100 0.174 0.000 1.204 143 Y CB 0.952 39.494 38.460 0.137 0.000 1.122 143 Y HN 0.623 nan 8.280 nan 0.000 0.514 144 D N 5.107 125.719 120.400 0.353 0.000 2.639 144 D HA 0.154 4.794 4.640 0.000 0.000 0.233 144 D C 0.417 176.899 176.300 0.303 0.000 1.161 144 D CA 0.027 54.227 54.000 0.333 0.000 1.003 144 D CB -0.344 40.685 40.800 0.382 0.000 1.034 144 D HN 0.623 nan 8.370 nan 0.000 0.514 145 I N -2.133 118.637 120.570 0.334 0.000 4.147 145 I HA 0.388 4.558 4.170 0.000 0.000 0.329 145 I C 0.605 176.897 176.117 0.291 0.000 1.424 145 I CA -0.888 60.579 61.300 0.278 0.000 1.127 145 I CB 0.028 38.206 38.000 0.296 0.000 1.128 145 I HN 0.105 nan 8.210 nan 0.000 0.417 155 P HA -0.127 nan 4.420 nan 0.000 0.218 155 P C 1.656 179.083 177.300 0.212 0.000 1.148 155 P CA 1.546 64.597 63.100 -0.082 0.000 0.822 155 P CB 0.316 31.933 31.700 -0.138 0.000 0.784 156 G N -0.236 108.660 108.800 0.160 0.000 2.459 156 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 156 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 156 G C 1.227 176.201 174.900 0.123 0.000 1.183 156 G CA 1.209 46.388 45.100 0.132 0.000 0.776 156 G HN 0.281 nan 8.290 nan 0.000 0.552 157 H N -0.148 118.954 119.070 0.053 0.000 2.319 157 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 157 H C 2.784 178.163 175.328 0.085 0.000 1.097 157 H CA 1.555 57.633 56.048 0.051 0.000 1.285 157 H CB -0.759 29.020 29.762 0.029 0.000 1.368 157 H HN 0.375 nan 8.280 nan 0.000 0.495 158 C N 0.076 119.543 119.300 0.277 0.000 2.413 158 C HA -0.167 4.293 4.460 0.000 0.000 0.276 158 C C 2.767 177.925 174.990 0.280 0.000 1.236 158 C CA 0.988 60.185 59.018 0.298 0.000 1.735 158 C CB -0.908 27.130 27.740 0.497 0.000 2.031 158 C HN 0.560 nan 8.230 nan 0.000 0.474 159 M N 0.739 120.502 119.600 0.271 0.000 2.557 159 M HA -0.037 4.443 4.480 0.000 0.000 0.259 159 M C 2.018 178.399 176.300 0.134 0.000 1.086 159 M CA 1.025 56.410 55.300 0.141 0.000 1.096 159 M CB -0.269 32.346 32.600 0.026 0.000 1.424 159 M HN 0.442 nan 8.290 nan 0.000 0.488 160 A N -0.150 122.734 122.820 0.107 0.000 2.251 160 A HA 0.027 4.347 4.320 0.000 0.000 0.209 160 A C 1.845 179.473 177.584 0.073 0.000 1.187 160 A CA 0.416 52.487 52.037 0.058 0.000 0.823 160 A CB -0.256 18.729 19.000 -0.025 0.000 0.846 160 A HN 0.544 nan 8.150 nan 0.000 0.486 161 M N -1.231 118.431 119.600 0.102 0.000 2.279 161 M HA 0.234 4.714 4.480 0.000 0.000 0.299 161 M C 0.624 176.873 176.300 -0.085 0.000 0.970 161 M CA 0.718 56.013 55.300 -0.007 0.000 1.065 161 M CB 0.106 32.673 32.600 -0.055 0.000 1.669 161 M HN 0.206 nan 8.290 nan 0.000 0.582 162 G N 0.926 109.648 108.800 -0.130 0.000 2.425 162 G HA2 0.339 4.300 3.960 0.000 0.000 0.302 162 G HA3 0.339 4.300 3.960 0.000 0.000 0.302 162 G C -0.227 174.459 174.900 -0.357 0.000 1.159 162 G CA -0.342 44.518 45.100 -0.401 0.000 0.865 162 G HN 0.293 nan 8.290 nan 0.000 0.515 163 D N 0.054 120.303 120.400 -0.252 0.000 2.317 163 D HA 0.216 4.856 4.640 0.000 0.000 0.211 163 D C 1.126 177.259 176.300 -0.278 0.000 0.966 163 D CA 1.286 55.173 54.000 -0.187 0.000 0.876 163 D CB 0.553 41.311 40.800 -0.069 0.000 0.927 163 D HN 0.539 nan 8.370 nan 0.000 0.519 164 A N -0.244 122.322 122.820 -0.423 0.000 2.604 164 A HA 0.558 4.878 4.320 0.000 0.000 0.295 164 A C -1.964 175.250 177.584 -0.618 0.000 1.067 164 A CA -0.722 51.081 52.037 -0.390 0.000 0.683 164 A CB 0.955 19.836 19.000 -0.199 0.000 1.281 164 A HN -0.032 nan 8.150 nan 0.000 0.407 165 Y N 0.191 120.454 120.300 -0.062 0.000 2.350 165 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 165 Y C -0.100 175.752 175.900 -0.080 0.000 0.961 165 Y CA -0.825 57.228 58.100 -0.079 0.000 1.100 165 Y CB 2.270 40.665 38.460 -0.110 0.000 1.179 165 Y HN 0.394 nan 8.280 nan 0.000 0.454 166 V N 5.758 125.700 119.914 0.047 0.000 2.328 166 V HA 0.349 4.469 4.120 0.000 0.000 0.278 166 V C -0.046 176.045 176.094 -0.005 0.000 1.021 166 V CA -0.683 61.608 62.300 -0.014 0.000 0.838 166 V CB 0.759 32.525 31.823 -0.096 0.000 0.999 166 V HN 0.616 nan 8.190 nan 0.000 0.447 167 I N 5.835 126.423 120.570 0.029 0.000 2.297 167 I HA 0.366 4.536 4.170 0.000 0.000 0.291 167 I C -0.332 175.844 176.117 0.098 0.000 1.033 167 I CA -0.433 60.890 61.300 0.039 0.000 1.253 167 I CB 1.505 39.562 38.000 0.095 0.000 1.396 167 I HN 0.283 nan 8.210 nan 0.000 0.476 168 V N 7.507 127.460 119.914 0.066 0.000 2.483 168 V HA 0.423 4.543 4.120 0.000 0.000 0.295 168 V C -0.512 175.686 176.094 0.174 0.000 1.035 168 V CA -0.618 61.717 62.300 0.058 0.000 0.896 168 V CB 1.262 33.092 31.823 0.012 0.000 0.986 168 V HN 0.616 nan 8.190 nan 0.000 0.447 169 Y N 1.549 121.926 120.300 0.128 0.000 2.633 169 Y HA 0.818 5.368 4.550 0.000 0.000 0.339 169 Y C -0.068 175.911 175.900 0.133 0.000 1.045 169 Y CA -1.303 56.890 58.100 0.154 0.000 1.098 169 Y CB 1.768 40.373 38.460 0.240 0.000 1.296 169 Y HN 0.460 nan 8.280 nan 0.000 0.494 170 S N 0.756 116.608 115.700 0.254 0.000 2.462 170 S HA 0.311 4.781 4.470 0.000 0.000 0.294 170 S C 0.815 175.562 174.600 0.244 0.000 1.144 170 S CA -0.266 58.011 58.200 0.128 0.000 1.088 170 S CB 0.960 64.233 63.200 0.122 0.000 1.009 170 S HN 1.245 nan 8.310 nan 0.000 0.484 171 V N 3.154 123.137 119.914 0.116 0.000 2.913 171 V HA -0.008 4.112 4.120 0.000 0.000 0.260 171 V C 1.822 177.977 176.094 0.103 0.000 1.098 171 V CA 2.033 64.430 62.300 0.161 0.000 1.121 171 V CB -1.755 30.121 31.823 0.089 0.000 0.714 171 V HN 0.988 nan 8.190 nan 0.000 0.487 172 T N -3.079 111.527 114.554 0.087 0.000 3.129 172 T HA 0.119 4.469 4.350 0.000 0.000 0.251 172 T C 0.459 175.205 174.700 0.077 0.000 1.117 172 T CA 0.629 62.768 62.100 0.065 0.000 1.034 172 T CB -0.294 68.605 68.868 0.051 0.000 0.968 172 T HN 0.573 nan 8.240 nan 0.000 0.526 173 D N 0.471 120.939 120.400 0.114 0.000 2.330 173 D HA 0.293 4.933 4.640 0.000 0.000 0.249 173 D C 0.704 177.091 176.300 0.144 0.000 1.306 173 D CA -0.554 53.517 54.000 0.119 0.000 0.956 173 D CB 1.554 42.432 40.800 0.129 0.000 1.261 173 D HN -0.033 nan 8.370 nan 0.000 0.544 174 K N 1.656 122.115 120.400 0.098 0.000 2.152 174 K HA -0.035 4.285 4.320 0.000 0.000 0.206 174 K C 1.840 178.530 176.600 0.149 0.000 1.048 174 K CA 1.767 58.118 56.287 0.107 0.000 0.933 174 K CB -0.214 32.321 32.500 0.059 0.000 0.721 174 K HN 0.430 nan 8.250 nan 0.000 0.447 175 G N -0.530 108.340 108.800 0.116 0.000 2.432 175 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 175 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 175 G C 1.485 176.458 174.900 0.122 0.000 1.135 175 G CA 1.044 46.205 45.100 0.102 0.000 0.767 175 G HN 0.490 nan 8.290 nan 0.000 0.550 176 S N -0.172 115.627 115.700 0.166 0.000 2.428 176 S HA 0.012 4.482 4.470 0.000 0.000 0.230 176 S C 2.075 176.810 174.600 0.224 0.000 1.014 176 S CA 0.905 59.227 58.200 0.202 0.000 0.957 176 S CB -0.398 62.946 63.200 0.240 0.000 0.784 176 S HN 0.275 nan 8.310 nan 0.000 0.499 177 F N 2.656 122.597 119.950 -0.015 0.000 2.206 177 F HA 0.123 4.650 4.527 -0.000 0.000 0.298 177 F C 2.151 177.853 175.800 -0.162 0.000 1.090 177 F CA 1.460 59.288 58.000 -0.286 0.000 1.323 177 F CB -0.418 38.314 39.000 -0.446 0.000 1.028 177 F HN 0.213 nan 8.300 nan 0.000 0.492 178 E N 0.064 120.210 120.200 -0.090 0.000 2.077 178 E HA -0.275 4.075 4.350 0.000 0.000 0.193 178 E C 2.042 178.583 176.600 -0.098 0.000 0.989 178 E CA 1.457 57.776 56.400 -0.136 0.000 0.800 178 E CB -0.223 29.470 29.700 -0.013 0.000 0.746 178 E HN 0.169 nan 8.360 nan 0.000 0.452 179 K N 1.213 121.605 120.400 -0.012 0.000 2.103 179 K HA -0.132 4.188 4.320 0.000 0.000 0.207 179 K C 1.872 178.479 176.600 0.013 0.000 1.048 179 K CA 1.329 57.635 56.287 0.031 0.000 0.930 179 K CB -0.352 32.205 32.500 0.095 0.000 0.716 179 K HN 0.122 nan 8.250 nan 0.000 0.444 180 A N -0.096 122.720 122.820 -0.008 0.000 1.908 180 A HA -0.181 4.139 4.320 0.000 0.000 0.218 180 A C 2.286 179.900 177.584 0.051 0.000 1.181 180 A CA 2.281 54.334 52.037 0.028 0.000 0.627 180 A CB -0.926 18.116 19.000 0.069 0.000 0.818 180 A HN 0.372 nan 8.150 nan 0.000 0.445 181 S N -0.985 114.692 115.700 -0.039 0.000 2.382 181 S HA -0.165 4.305 4.470 0.000 0.000 0.228 181 S C 1.950 176.523 174.600 -0.045 0.000 1.027 181 S CA 1.402 59.632 58.200 0.050 0.000 0.991 181 S CB -0.239 62.917 63.200 -0.074 0.000 0.823 181 S HN 0.764 nan 8.310 nan 0.000 0.469 182 E N 1.059 121.230 120.200 -0.048 0.000 2.077 182 E HA -0.136 4.215 4.350 0.000 0.000 0.193 182 E C 1.928 178.491 176.600 -0.062 0.000 0.989 182 E CA 0.952 57.328 56.400 -0.040 0.000 0.800 182 E CB -0.188 29.509 29.700 -0.003 0.000 0.746 182 E HN 0.424 nan 8.360 nan 0.000 0.452 183 L N 0.275 121.458 121.223 -0.066 0.000 2.042 183 L HA -0.190 4.150 4.340 0.000 0.000 0.210 183 L C 2.838 179.560 176.870 -0.247 0.000 1.076 183 L CA 1.391 56.153 54.840 -0.130 0.000 0.749 183 L CB -0.377 41.586 42.059 -0.160 0.000 0.893 183 L HN 0.109 nan 8.230 nan 0.000 0.432 184 R N 0.028 120.330 120.500 -0.329 0.000 2.081 184 R HA -0.117 4.223 4.340 0.000 0.000 0.235 184 R C 2.083 178.151 176.300 -0.386 0.000 1.131 184 R CA 1.446 57.219 56.100 -0.545 0.000 0.960 184 R CB -0.696 28.877 30.300 -1.212 0.000 0.856 184 R HN 0.083 nan 8.270 nan 0.000 0.436 185 V N 0.984 120.741 119.914 -0.262 0.000 2.343 185 V HA -0.282 3.838 4.120 0.000 0.000 0.247 185 V C 2.295 178.301 176.094 -0.146 0.000 1.051 185 V CA 2.168 64.364 62.300 -0.174 0.000 1.036 185 V CB -0.533 31.225 31.823 -0.109 0.000 0.654 185 V HN 0.464 nan 8.190 nan 0.000 0.451 186 Q N -0.652 119.069 119.800 -0.130 0.000 2.096 186 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 186 Q C 2.333 178.245 176.000 -0.146 0.000 0.982 186 Q CA 1.707 57.452 55.803 -0.098 0.000 0.850 186 Q CB -0.269 28.443 28.738 -0.043 0.000 0.901 186 Q HN 0.541 nan 8.270 nan 0.000 0.422 187 L N 0.128 121.209 121.223 -0.237 0.000 2.042 187 L HA -0.225 4.115 4.340 0.000 0.000 0.210 187 L C 2.660 179.392 176.870 -0.230 0.000 1.076 187 L CA 1.189 55.840 54.840 -0.314 0.000 0.749 187 L CB -0.361 41.421 42.059 -0.462 0.000 0.893 187 L HN 0.206 nan 8.230 nan 0.000 0.432 188 R N 0.032 120.408 120.500 -0.206 0.000 2.117 188 R HA -0.177 4.163 4.340 0.000 0.000 0.243 188 R C 2.408 178.644 176.300 -0.108 0.000 1.143 188 R CA 1.468 57.477 56.100 -0.150 0.000 0.968 188 R CB -0.015 30.197 30.300 -0.146 0.000 0.863 188 R HN 0.359 nan 8.270 nan 0.000 0.444 189 R N -0.834 119.605 120.500 -0.100 0.000 2.119 189 R HA 0.036 4.376 4.340 0.000 0.000 0.222 189 R C 2.169 178.431 176.300 -0.065 0.000 1.088 189 R CA 1.014 57.072 56.100 -0.070 0.000 0.984 189 R CB -0.107 30.159 30.300 -0.056 0.000 0.884 189 R HN 0.188 nan 8.270 nan 0.000 0.447 190 A N 1.398 124.169 122.820 -0.082 0.000 1.898 190 A HA 0.012 4.332 4.320 0.000 0.000 0.214 190 A C 1.041 178.589 177.584 -0.060 0.000 1.183 190 A CA 0.712 52.707 52.037 -0.069 0.000 0.622 190 A CB 0.207 19.159 19.000 -0.081 0.000 0.824 190 A HN -0.002 nan 8.150 nan 0.000 0.444 191 R N 0.505 120.959 120.500 -0.077 0.000 2.505 191 R HA 0.491 4.831 4.340 0.000 0.000 0.284 191 R C 0.129 176.404 176.300 -0.042 0.000 1.324 191 R CA 0.272 56.349 56.100 -0.040 0.000 1.432 191 R CB -0.262 30.029 30.300 -0.015 0.000 1.107 191 R HN 0.592 nan 8.270 nan 0.000 0.587 196 V N 1.961 121.898 119.914 0.039 0.000 2.614 196 V HA 0.464 4.584 4.120 0.000 0.000 0.291 196 V C -2.247 173.881 176.094 0.056 0.000 1.049 196 V CA -1.424 60.911 62.300 0.058 0.000 1.038 196 V CB 1.005 32.934 31.823 0.177 0.000 0.980 196 V HN -0.117 nan 8.190 nan 0.000 0.481 197 P HA 0.305 nan 4.420 nan 0.000 0.265 197 P C -0.879 176.451 177.300 0.050 0.000 1.193 197 P CA 0.426 63.525 63.100 -0.000 0.000 0.765 197 P CB 0.273 31.937 31.700 -0.060 0.000 0.823 198 I N 3.905 124.512 120.570 0.062 0.000 2.498 198 I HA 0.381 4.551 4.170 0.000 0.000 0.290 198 I C -0.333 175.832 176.117 0.080 0.000 1.032 198 I CA -0.670 60.684 61.300 0.090 0.000 1.073 198 I CB 1.722 39.765 38.000 0.072 0.000 1.251 198 I HN 0.071 nan 8.210 nan 0.000 0.426 199 I N 6.462 127.070 120.570 0.063 0.000 2.406 199 I HA 0.334 4.504 4.170 0.000 0.000 0.290 199 I C -0.591 175.590 176.117 0.107 0.000 0.999 199 I CA -0.759 60.573 61.300 0.053 0.000 1.124 199 I CB 1.777 39.748 38.000 -0.049 0.000 1.289 199 I HN 0.327 nan 8.210 nan 0.000 0.441 200 L N 8.132 129.479 121.223 0.206 0.000 2.292 200 L HA 0.519 4.859 4.340 0.000 0.000 0.284 200 L C -0.589 176.423 176.870 0.236 0.000 1.065 200 L CA -0.075 54.952 54.840 0.310 0.000 0.806 200 L CB 1.408 43.723 42.059 0.427 0.000 1.175 200 L HN 0.322 nan 8.230 nan 0.000 0.431 201 V N 4.500 124.482 119.914 0.113 0.000 2.483 201 V HA 0.599 4.719 4.120 0.000 0.000 0.297 201 V C 0.451 176.328 176.094 -0.362 0.000 1.027 201 V CA -0.492 61.726 62.300 -0.138 0.000 0.855 201 V CB 1.508 33.223 31.823 -0.180 0.000 0.995 201 V HN 0.898 nan 8.190 nan 0.000 0.424 202 G N 2.884 111.390 108.800 -0.491 0.000 2.475 202 G HA2 0.381 4.341 3.960 0.000 0.000 0.322 202 G HA3 0.381 4.341 3.960 0.000 0.000 0.322 202 G C -0.328 174.331 174.900 -0.402 0.000 1.044 202 G CA -0.298 44.297 45.100 -0.843 0.000 1.047 202 G HN 0.620 nan 8.290 nan 0.000 0.436 203 N N 1.291 119.792 118.700 -0.331 0.000 2.434 203 N HA 0.297 5.037 4.740 0.000 0.000 0.266 203 N C 0.647 176.111 175.510 -0.077 0.000 1.223 203 N CA -0.423 52.536 53.050 -0.152 0.000 0.972 203 N CB 0.452 38.878 38.487 -0.102 0.000 1.207 203 N HN 0.503 nan 8.380 nan 0.000 0.525 204 K N -1.142 119.243 120.400 -0.027 0.000 3.251 204 K HA -0.152 4.168 4.320 0.000 0.000 0.282 204 K C 0.400 177.003 176.600 0.005 0.000 1.201 204 K CA 0.742 57.032 56.287 0.004 0.000 0.827 204 K CB -2.410 30.100 32.500 0.016 0.000 1.286 204 K HN 0.638 nan 8.250 nan 0.000 0.503 205 S N 0.283 115.984 115.700 0.002 0.000 2.507 205 S HA -0.157 4.313 4.470 0.000 0.000 0.235 205 S C 1.468 176.067 174.600 -0.002 0.000 0.988 205 S CA 1.259 59.463 58.200 0.006 0.000 0.944 205 S CB -0.127 63.086 63.200 0.021 0.000 0.762 205 S HN 0.485 nan 8.310 nan 0.000 0.526 206 D N 1.742 122.142 120.400 0.000 0.000 2.269 206 D HA -0.076 4.564 4.640 0.000 0.000 0.208 206 D C 0.956 177.252 176.300 -0.006 0.000 0.963 206 D CA 0.347 54.341 54.000 -0.011 0.000 0.864 206 D CB -0.408 40.389 40.800 -0.004 0.000 0.936 206 D HN 0.460 nan 8.370 nan 0.000 0.505 207 L N 2.601 123.826 121.223 0.004 0.000 2.583 207 L HA 0.075 4.415 4.340 0.000 0.000 0.239 207 L C 1.883 178.757 176.870 0.006 0.000 1.347 207 L CA -0.597 54.248 54.840 0.008 0.000 1.246 207 L CB 0.502 42.571 42.059 0.016 0.000 1.496 207 L HN -0.076 nan 8.230 nan 0.000 0.413 208 V N -1.354 118.560 119.914 -0.001 0.000 2.332 208 V HA -0.276 3.844 4.120 0.000 0.000 0.248 208 V C 2.417 178.511 176.094 0.001 0.000 1.055 208 V CA 1.506 63.805 62.300 -0.002 0.000 1.038 208 V CB -0.664 31.154 31.823 -0.009 0.000 0.651 208 V HN 0.686 nan 8.190 nan 0.000 0.450 209 R N 1.267 121.767 120.500 0.001 0.000 2.148 209 R HA -0.056 4.284 4.340 0.000 0.000 0.227 209 R C 2.082 178.385 176.300 0.005 0.000 1.103 209 R CA 1.480 57.581 56.100 0.002 0.000 0.983 209 R CB -0.182 30.119 30.300 0.002 0.000 0.874 209 R HN 0.790 nan 8.270 nan 0.000 0.451 210 S N -0.502 115.204 115.700 0.009 0.000 2.572 210 S HA 0.128 4.598 4.470 0.000 0.000 0.228 210 S C 0.475 175.085 174.600 0.016 0.000 0.963 210 S CA -0.615 57.593 58.200 0.014 0.000 0.939 210 S CB 0.079 63.290 63.200 0.018 0.000 0.804 210 S HN 0.176 nan 8.310 nan 0.000 0.480 211 R N 1.731 122.238 120.500 0.012 0.000 2.538 211 R HA 0.057 4.397 4.340 0.000 0.000 0.282 211 R C 0.465 176.767 176.300 0.003 0.000 1.009 211 R CA 0.613 56.720 56.100 0.013 0.000 1.063 211 R CB 0.212 30.517 30.300 0.008 0.000 0.945 211 R HN 0.375 nan 8.270 nan 0.000 0.414 212 E N 2.419 122.621 120.200 0.002 0.000 2.485 212 E HA 0.091 4.441 4.350 0.000 0.000 0.213 212 E C -0.700 175.858 176.600 -0.071 0.000 0.923 212 E CA 0.057 56.447 56.400 -0.016 0.000 1.054 212 E CB 1.129 30.834 29.700 0.008 0.000 1.077 212 E HN 0.329 nan 8.360 nan 0.000 0.509 213 V N 2.348 122.206 119.914 -0.093 0.000 2.444 213 V HA 0.199 4.319 4.120 0.000 0.000 0.294 213 V C 0.190 176.194 176.094 -0.151 0.000 1.022 213 V CA -0.931 61.222 62.300 -0.244 0.000 0.850 213 V CB 1.445 33.044 31.823 -0.373 0.000 0.992 213 V HN 0.142 nan 8.190 nan 0.000 0.426 214 S N 3.615 119.211 115.700 -0.173 0.000 2.600 214 S HA 0.313 4.783 4.470 0.000 0.000 0.265 214 S C 1.193 175.760 174.600 -0.055 0.000 1.325 214 S CA -0.446 57.702 58.200 -0.087 0.000 1.002 214 S CB 1.505 64.656 63.200 -0.082 0.000 0.921 214 S HN 0.375 nan 8.310 nan 0.000 0.554 215 V N 1.211 121.140 119.914 0.024 0.000 2.392 215 V HA -0.168 3.952 4.120 0.000 0.000 0.249 215 V C 2.075 178.178 176.094 0.014 0.000 1.059 215 V CA 2.275 64.642 62.300 0.112 0.000 1.051 215 V CB -1.015 30.886 31.823 0.129 0.000 0.658 215 V HN 0.832 nan 8.190 nan 0.000 0.455 216 D N -0.360 120.017 120.400 -0.039 0.000 2.178 216 D HA -0.129 4.511 4.640 0.000 0.000 0.202 216 D C 2.224 178.435 176.300 -0.148 0.000 0.974 216 D CA 0.996 54.950 54.000 -0.076 0.000 0.841 216 D CB -0.127 40.642 40.800 -0.052 0.000 0.953 216 D HN 0.549 nan 8.370 nan 0.000 0.478 217 E N 0.244 120.331 120.200 -0.188 0.000 2.051 217 E HA -0.101 4.249 4.350 0.000 0.000 0.192 217 E C 2.202 178.634 176.600 -0.280 0.000 0.991 217 E CA 1.055 57.309 56.400 -0.242 0.000 0.799 217 E CB -0.251 29.192 29.700 -0.427 0.000 0.748 217 E HN 0.273 nan 8.360 nan 0.000 0.449 218 G N 1.279 109.832 108.800 -0.413 0.000 2.491 218 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 218 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 218 G C 1.519 175.689 174.900 -1.217 0.000 1.180 218 G CA 0.891 45.524 45.100 -0.779 0.000 0.774 218 G HN 0.121 nan 8.290 nan 0.000 0.562 219 R N 0.499 120.507 120.500 -0.821 0.000 2.081 219 R HA 0.017 4.357 4.340 0.000 0.000 0.235 219 R C 3.052 179.170 176.300 -0.303 0.000 1.131 219 R CA 1.130 56.956 56.100 -0.457 0.000 0.960 219 R CB -0.427 29.790 30.300 -0.138 0.000 0.856 219 R HN 0.364 nan 8.270 nan 0.000 0.436 220 A N 0.627 123.301 122.820 -0.244 0.000 1.902 220 A HA -0.231 4.089 4.320 0.000 0.000 0.217 220 A C 2.399 179.842 177.584 -0.235 0.000 1.181 220 A CA 1.570 53.503 52.037 -0.173 0.000 0.623 220 A CB -1.080 17.852 19.000 -0.115 0.000 0.818 220 A HN 0.535 nan 8.150 nan 0.000 0.443 221 C N -0.828 118.274 119.300 -0.329 0.000 2.413 221 C HA 0.032 4.492 4.460 0.000 0.000 0.276 221 C C 3.226 177.783 174.990 -0.722 0.000 1.248 221 C CA 1.156 59.817 59.018 -0.595 0.000 1.742 221 C CB -1.360 25.990 27.740 -0.650 0.000 2.017 221 C HN 0.681 nan 8.230 nan 0.000 0.481 222 A N -0.308 122.227 122.820 -0.474 0.000 1.908 222 A HA -0.109 4.211 4.320 0.000 0.000 0.218 222 A C 2.314 179.848 177.584 -0.084 0.000 1.181 222 A CA 2.324 54.235 52.037 -0.209 0.000 0.627 222 A CB -0.863 18.096 19.000 -0.067 0.000 0.818 222 A HN 0.447 nan 8.150 nan 0.000 0.445 223 V N -0.368 119.485 119.914 -0.101 0.000 2.295 223 V HA -0.248 3.872 4.120 0.000 0.000 0.246 223 V C 2.595 178.689 176.094 -0.001 0.000 1.049 223 V CA 2.070 64.349 62.300 -0.036 0.000 1.024 223 V CB -0.795 31.002 31.823 -0.044 0.000 0.648 223 V HN 0.389 nan 8.190 nan 0.000 0.447 224 V N -0.743 119.154 119.914 -0.028 0.000 2.295 224 V HA -0.224 3.897 4.120 0.000 0.000 0.246 224 V C 2.236 178.465 176.094 0.225 0.000 1.049 224 V CA 1.956 64.293 62.300 0.062 0.000 1.024 224 V CB -0.773 31.072 31.823 0.036 0.000 0.648 224 V HN 0.439 nan 8.190 nan 0.000 0.447 225 F N 0.003 119.924 119.950 -0.048 0.000 2.451 225 F HA 0.074 4.601 4.527 0.000 0.000 0.299 225 F C 1.336 177.122 175.800 -0.022 0.000 1.101 225 F CA 0.566 58.541 58.000 -0.040 0.000 1.436 225 F CB -1.181 37.798 39.000 -0.034 0.000 1.074 225 F HN 0.335 nan 8.300 nan 0.000 0.553 226 D N 0.023 120.527 120.400 0.174 0.000 2.803 226 D HA -0.237 4.403 4.640 0.000 0.000 0.233 226 D C -0.246 176.121 176.300 0.112 0.000 1.182 226 D CA 0.693 54.754 54.000 0.101 0.000 0.726 226 D CB -0.945 39.892 40.800 0.062 0.000 0.987 226 D HN 0.372 nan 8.370 nan 0.000 0.412 227 C N -0.263 119.121 119.300 0.140 0.000 3.285 227 C HA 0.837 5.297 4.460 0.000 0.000 0.320 227 C C -0.290 174.777 174.990 0.128 0.000 1.411 227 C CA -1.293 57.809 59.018 0.140 0.000 1.429 227 C CB 1.853 29.721 27.740 0.212 0.000 1.812 227 C HN 0.193 nan 8.230 nan 0.000 0.454 228 K N 0.686 121.154 120.400 0.113 0.000 2.154 228 K HA 0.629 4.949 4.320 0.000 0.000 0.264 228 K C -1.051 175.662 176.600 0.189 0.000 1.008 228 K CA -0.215 56.139 56.287 0.111 0.000 0.937 228 K CB 0.748 33.275 32.500 0.046 0.000 1.002 228 K HN 0.763 nan 8.250 nan 0.000 0.469 229 F N 2.221 122.173 119.950 0.003 0.000 2.556 229 F HA 0.613 5.140 4.527 0.000 0.000 0.314 229 F C -1.112 174.676 175.800 -0.019 0.000 1.106 229 F CA -1.328 56.676 58.000 0.006 0.000 0.911 229 F CB 1.070 40.080 39.000 0.017 0.000 1.190 229 F HN 0.442 nan 8.300 nan 0.000 0.448 230 I N 4.455 124.532 120.570 -0.821 0.000 2.802 230 I HA 0.365 4.535 4.170 0.000 0.000 0.298 230 I C -1.460 174.113 176.117 -0.907 0.000 1.176 230 I CA -0.429 60.408 61.300 -0.772 0.000 1.025 230 I CB 2.189 39.958 38.000 -0.386 0.000 1.243 230 I HN 0.633 nan 8.210 nan 0.000 0.424 231 E N 4.182 123.983 120.200 -0.665 0.000 2.204 231 E HA 0.479 4.829 4.350 0.000 0.000 0.276 231 E C -0.988 175.478 176.600 -0.223 0.000 0.974 231 E CA -0.566 55.597 56.400 -0.394 0.000 0.815 231 E CB 2.125 31.694 29.700 -0.218 0.000 1.119 231 E HN 0.639 nan 8.360 nan 0.000 0.393 232 T N -1.359 113.098 114.554 -0.160 0.000 2.916 232 T HA 0.523 4.873 4.350 0.000 0.000 0.292 232 T C -0.441 174.264 174.700 0.008 0.000 1.064 232 T CA -0.924 61.127 62.100 -0.082 0.000 1.011 232 T CB 1.790 70.584 68.868 -0.123 0.000 1.152 232 T HN 0.222 nan 8.240 nan 0.000 0.510 233 S N -0.217 115.528 115.700 0.075 0.000 2.789 233 S HA 0.582 5.052 4.470 0.000 0.000 0.286 233 S C 1.153 175.814 174.600 0.101 0.000 1.153 233 S CA -0.188 58.059 58.200 0.080 0.000 1.084 233 S CB 0.454 63.711 63.200 0.095 0.000 1.036 233 S HN 1.106 nan 8.310 nan 0.000 0.484 234 A N 4.616 127.479 122.820 0.071 0.000 1.972 234 A HA 0.143 4.463 4.320 0.000 0.000 0.219 234 A C 2.291 179.982 177.584 0.177 0.000 1.169 234 A CA 1.832 53.924 52.037 0.091 0.000 0.635 234 A CB -1.035 17.994 19.000 0.049 0.000 0.810 234 A HN 1.248 nan 8.150 nan 0.000 0.446 235 A N -0.497 122.397 122.820 0.124 0.000 1.933 235 A HA 0.008 4.328 4.320 0.000 0.000 0.218 235 A C 1.908 179.555 177.584 0.104 0.000 1.175 235 A CA 1.492 53.593 52.037 0.106 0.000 0.628 235 A CB -0.396 18.637 19.000 0.055 0.000 0.814 235 A HN 0.472 nan 8.150 nan 0.000 0.444 236 L N -1.995 119.298 121.223 0.116 0.000 2.640 236 L HA 0.138 4.478 4.340 0.000 0.000 0.230 236 L C 0.111 177.068 176.870 0.146 0.000 1.123 236 L CA -0.186 54.691 54.840 0.062 0.000 0.900 236 L CB -0.247 41.834 42.059 0.038 0.000 1.146 236 L HN 0.524 nan 8.230 nan 0.000 0.484 237 H N -1.066 118.040 119.070 0.059 0.000 2.776 237 H HA -0.250 4.306 4.556 -0.000 0.000 0.300 237 H C 0.512 175.898 175.328 0.097 0.000 1.161 237 H CA 0.602 56.690 56.048 0.065 0.000 1.147 237 H CB -2.554 27.236 29.762 0.048 0.000 1.366 237 H HN 0.429 nan 8.280 nan 0.000 0.397 238 H N 1.168 120.298 119.070 0.099 0.000 2.620 238 H HA 0.135 4.691 4.556 0.000 0.000 0.313 238 H C 0.592 175.923 175.328 0.005 0.000 1.075 238 H CA 0.038 56.110 56.048 0.040 0.000 1.397 238 H CB 0.479 30.249 29.762 0.012 0.000 1.446 238 H HN 0.299 nan 8.280 nan 0.000 0.493 239 N N 3.142 121.584 118.700 -0.430 0.000 2.828 239 N HA -0.205 4.535 4.740 0.000 0.000 0.248 239 N C 1.209 176.619 175.510 -0.167 0.000 1.044 239 N CA 1.071 53.895 53.050 -0.377 0.000 0.851 239 N CB -1.313 36.882 38.487 -0.487 0.000 1.136 239 N HN 0.375 nan 8.380 nan 0.000 0.572 240 V N 0.425 120.305 119.914 -0.056 0.000 2.323 240 V HA -0.210 3.910 4.120 0.000 0.000 0.244 240 V C 2.506 178.687 176.094 0.145 0.000 1.041 240 V CA 2.375 64.696 62.300 0.035 0.000 1.025 240 V CB -0.363 31.495 31.823 0.059 0.000 0.656 240 V HN 0.439 nan 8.190 nan 0.000 0.451 241 Q N 0.376 120.241 119.800 0.110 0.000 2.061 241 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 241 Q C 2.230 178.289 176.000 0.098 0.000 0.984 241 Q CA 2.343 58.230 55.803 0.139 0.000 0.846 241 Q CB -0.366 28.418 28.738 0.076 0.000 0.902 241 Q HN 0.609 nan 8.270 nan 0.000 0.421 242 A N 0.674 123.493 122.820 -0.002 0.000 1.933 242 A HA -0.185 4.135 4.320 0.000 0.000 0.218 242 A C 1.999 179.531 177.584 -0.087 0.000 1.175 242 A CA 1.415 53.423 52.037 -0.049 0.000 0.628 242 A CB -0.868 18.068 19.000 -0.106 0.000 0.814 242 A HN 0.536 nan 8.150 nan 0.000 0.444 243 L N -1.204 119.922 121.223 -0.161 0.000 1.990 243 L HA -0.139 4.201 4.340 0.000 0.000 0.213 243 L C 2.131 178.790 176.870 -0.351 0.000 1.072 243 L CA 2.247 56.891 54.840 -0.327 0.000 0.755 243 L CB -0.960 40.783 42.059 -0.526 0.000 0.889 243 L HN 0.328 nan 8.230 nan 0.000 0.432 244 F N 0.121 120.035 119.950 -0.060 0.000 2.325 244 F HA -0.044 4.483 4.527 0.000 0.000 0.299 244 F C 2.408 178.206 175.800 -0.003 0.000 1.090 244 F CA 1.189 59.150 58.000 -0.066 0.000 1.392 244 F CB -0.553 38.411 39.000 -0.061 0.000 1.053 244 F HN 0.215 nan 8.300 nan 0.000 0.521 245 E N 0.016 120.310 120.200 0.157 0.000 2.077 245 E HA -0.145 4.206 4.350 0.000 0.000 0.193 245 E C 2.640 179.263 176.600 0.038 0.000 0.989 245 E CA 1.019 57.479 56.400 0.100 0.000 0.800 245 E CB -0.663 29.081 29.700 0.072 0.000 0.746 245 E HN 0.444 nan 8.360 nan 0.000 0.452 246 G N 1.097 109.889 108.800 -0.013 0.000 2.440 246 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 246 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 246 G C 1.753 176.624 174.900 -0.048 0.000 1.154 246 G CA 0.871 45.946 45.100 -0.042 0.000 0.767 246 G HN 0.124 nan 8.290 nan 0.000 0.552 247 V N 0.437 120.315 119.914 -0.061 0.000 2.287 247 V HA -0.212 3.908 4.120 0.000 0.000 0.248 247 V C 3.037 179.096 176.094 -0.058 0.000 1.053 247 V CA 1.722 63.984 62.300 -0.065 0.000 1.027 247 V CB -0.558 31.237 31.823 -0.046 0.000 0.646 247 V HN 0.263 nan 8.190 nan 0.000 0.447 248 V N -0.239 119.680 119.914 0.008 0.000 2.295 248 V HA -0.275 3.845 4.120 0.000 0.000 0.246 248 V C 2.598 178.676 176.094 -0.027 0.000 1.049 248 V CA 2.199 64.512 62.300 0.022 0.000 1.024 248 V CB -0.778 31.134 31.823 0.148 0.000 0.648 248 V HN 0.478 nan 8.190 nan 0.000 0.447 249 R N -0.507 119.990 120.500 -0.006 0.000 2.091 249 R HA -0.173 4.167 4.340 0.000 0.000 0.238 249 R C 2.401 178.677 176.300 -0.040 0.000 1.136 249 R CA 1.337 57.429 56.100 -0.012 0.000 0.959 249 R CB -0.337 29.961 30.300 -0.004 0.000 0.856 249 R HN 0.518 nan 8.270 nan 0.000 0.437 250 Q N 0.513 120.280 119.800 -0.056 0.000 2.119 250 Q HA -0.064 4.277 4.340 0.000 0.000 0.201 250 Q C 2.235 178.175 176.000 -0.099 0.000 0.972 250 Q CA 1.184 56.950 55.803 -0.062 0.000 0.847 250 Q CB -0.129 28.577 28.738 -0.053 0.000 0.903 250 Q HN 0.414 nan 8.270 nan 0.000 0.433 251 I N 0.431 120.899 120.570 -0.171 0.000 2.179 251 I HA -0.304 3.866 4.170 0.000 0.000 0.242 251 I C 2.482 178.473 176.117 -0.209 0.000 1.088 251 I CA 1.187 62.326 61.300 -0.269 0.000 1.357 251 I CB -0.198 37.456 38.000 -0.577 0.000 1.051 251 I HN 0.148 nan 8.210 nan 0.000 0.409 252 R N 0.563 120.969 120.500 -0.156 0.000 2.083 252 R HA -0.155 4.186 4.340 0.000 0.000 0.237 252 R C 2.328 178.607 176.300 -0.036 0.000 1.137 252 R CA 1.336 57.400 56.100 -0.059 0.000 0.951 252 R CB -0.498 29.800 30.300 -0.003 0.000 0.851 252 R HN 0.321 nan 8.270 nan 0.000 0.434 253 L N 0.356 121.558 121.223 -0.036 0.000 2.079 253 L HA -0.219 4.121 4.340 0.000 0.000 0.210 253 L C 2.553 179.409 176.870 -0.023 0.000 1.081 253 L CA 1.472 56.299 54.840 -0.022 0.000 0.752 253 L CB -0.358 41.690 42.059 -0.019 0.000 0.896 253 L HN 0.194 nan 8.230 nan 0.000 0.433 254 R N -0.739 119.737 120.500 -0.039 0.000 2.127 254 R HA -0.006 4.334 4.340 0.000 0.000 0.217 254 R C 2.332 178.615 176.300 -0.028 0.000 1.074 254 R CA 0.302 56.382 56.100 -0.033 0.000 0.991 254 R CB -0.173 30.102 30.300 -0.043 0.000 0.895 254 R HN 0.266 nan 8.270 nan 0.000 0.450 255 R N 1.096 121.576 120.500 -0.034 0.000 2.105 255 R HA -0.094 4.246 4.340 0.000 0.000 0.239 255 R C 1.113 177.413 176.300 0.001 0.000 1.135 255 R CA 1.292 57.385 56.100 -0.011 0.000 0.967 255 R CB -0.399 29.904 30.300 0.005 0.000 0.861 255 R HN 0.275 nan 8.270 nan 0.000 0.442 256 D N -0.864 119.536 120.400 -0.001 0.000 2.366 256 D HA 0.016 4.656 4.640 0.000 0.000 0.205 256 D C 1.563 177.864 176.300 0.002 0.000 1.022 256 D CA 0.804 54.807 54.000 0.004 0.000 0.868 256 D CB 0.193 40.997 40.800 0.007 0.000 0.953 256 D HN 0.200 nan 8.370 nan 0.000 0.514 257 S N -0.023 115.676 115.700 -0.001 0.000 2.470 257 S HA -0.031 4.439 4.470 0.000 0.000 0.225 257 S C 1.153 175.753 174.600 0.000 0.000 1.006 257 S CA -0.071 58.129 58.200 -0.001 0.000 0.934 257 S CB 0.464 63.663 63.200 -0.002 0.000 0.778 257 S HN 0.071 nan 8.310 nan 0.000 0.517 258 K N 0.000 120.400 120.400 -0.000 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.288 56.287 0.001 0.000 0.838 258 K CB 0.000 32.502 32.500 0.004 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543