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_B DATA FIRST_RESID 91 DATA SEQUENCE VYKVLLLGAP GVGKSALARI FGGVEXXXXX XXXXHTYDRS IVVDGEEASL DATA SEQUENCE MVYDIXXXXX XXXXXXXXXX MGDAYVIVYS VTDKGSFEKA SELRVQLRRA DATA SEQUENCE RXXXDVPIIL VGNKSDLVRS REVSVDEGRA CAVVFDCKFI ETSAALHHNV DATA SEQUENCE QALFEGVVRQ IRLRRD 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 0.000 175.989 176.094 -0.175 0.000 1.182 91 V CA 0.000 62.149 62.300 -0.252 0.000 1.235 91 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 92 Y N 2.289 122.612 120.300 0.039 0.000 2.327 92 Y HA 0.649 5.200 4.550 0.002 0.000 0.336 92 Y C 0.755 176.683 175.900 0.047 0.000 1.035 92 Y CA -0.756 57.361 58.100 0.029 0.000 1.165 92 Y CB 1.045 39.518 38.460 0.021 0.000 1.181 92 Y HN 0.750 nan 8.280 nan 0.000 0.494 93 K N 2.945 123.468 120.400 0.206 0.000 2.262 93 K HA 0.666 4.988 4.320 0.003 0.000 0.282 93 K C -0.999 175.645 176.600 0.074 0.000 1.066 93 K CA -0.558 55.850 56.287 0.201 0.000 0.901 93 K CB 0.396 32.972 32.500 0.127 0.000 1.089 93 K HN 0.567 nan 8.250 nan 0.000 0.476 94 V N 4.186 124.179 119.914 0.133 0.000 2.409 94 V HA 0.457 4.579 4.120 0.003 0.000 0.291 94 V C -0.273 175.876 176.094 0.091 0.000 1.020 94 V CA -0.811 61.502 62.300 0.023 0.000 0.848 94 V CB 1.158 33.007 31.823 0.045 0.000 0.990 94 V HN 0.775 nan 8.190 nan 0.000 0.430 95 L N 5.953 127.154 121.223 -0.037 0.000 2.296 95 L HA 0.570 4.912 4.340 0.003 0.000 0.286 95 L C -0.514 176.440 176.870 0.139 0.000 1.023 95 L CA -0.513 54.377 54.840 0.084 0.000 0.812 95 L CB 1.463 43.554 42.059 0.053 0.000 1.223 95 L HN 0.416 nan 8.230 nan 0.000 0.421 96 L N 5.143 126.465 121.223 0.166 0.000 2.265 96 L HA 0.489 4.831 4.340 0.003 0.000 0.288 96 L C -0.332 176.627 176.870 0.149 0.000 1.058 96 L CA -0.160 54.771 54.840 0.152 0.000 0.809 96 L CB 0.852 43.005 42.059 0.158 0.000 1.179 96 L HN 0.452 nan 8.230 nan 0.000 0.429 97 L N 2.956 124.263 121.223 0.140 0.000 2.342 97 L HA 0.980 5.322 4.340 0.003 0.000 0.271 97 L C 0.255 177.193 176.870 0.114 0.000 1.008 97 L CA -0.625 54.287 54.840 0.120 0.000 0.818 97 L CB 2.073 44.197 42.059 0.109 0.000 1.296 97 L HN 0.756 nan 8.230 nan 0.000 0.427 98 G N 0.574 109.435 108.800 0.101 0.000 2.347 98 G HA2 0.439 4.401 3.960 0.003 0.000 0.303 98 G HA3 0.439 4.401 3.960 0.003 0.000 0.303 98 G C -1.412 173.545 174.900 0.096 0.000 1.481 98 G CA -0.258 44.909 45.100 0.112 0.000 0.914 98 G HN 0.786 nan 8.290 nan 0.000 0.638 99 A N 0.593 123.475 122.820 0.103 0.000 2.507 99 A HA 0.643 4.965 4.320 0.003 0.000 0.235 99 A C -1.845 175.787 177.584 0.081 0.000 1.070 99 A CA -0.321 51.767 52.037 0.085 0.000 0.768 99 A CB -0.499 18.557 19.000 0.094 0.000 1.011 99 A HN 0.502 nan 8.150 nan 0.000 0.502 100 P HA 0.287 nan 4.420 nan 0.000 0.267 100 P C 0.992 178.332 177.300 0.065 0.000 1.200 100 P CA 1.678 64.815 63.100 0.062 0.000 0.772 100 P CB 0.565 32.296 31.700 0.051 0.000 0.855 101 G N 1.163 110.001 108.800 0.063 0.000 2.176 101 G HA2 -0.297 3.665 3.960 0.003 0.000 0.253 101 G HA3 -0.297 3.665 3.960 0.003 0.000 0.253 101 G C 0.769 175.707 174.900 0.063 0.000 0.979 101 G CA 0.327 45.463 45.100 0.059 0.000 0.641 101 G HN 0.562 nan 8.290 nan 0.000 0.530 102 V N -2.155 117.803 119.914 0.074 0.000 3.041 102 V HA 0.524 4.646 4.120 0.003 0.000 0.260 102 V C 1.936 178.059 176.094 0.049 0.000 1.105 102 V CA 1.795 64.138 62.300 0.072 0.000 1.125 102 V CB -0.156 31.727 31.823 0.099 0.000 0.730 102 V HN 2.281 nan 8.190 nan 0.000 0.479 103 G N 0.077 108.909 108.800 0.053 0.000 2.143 103 G HA2 -0.200 3.762 3.960 0.003 0.000 0.175 103 G HA3 -0.200 3.762 3.960 0.003 0.000 0.175 103 G C 0.545 175.482 174.900 0.061 0.000 1.004 103 G CA 0.279 45.405 45.100 0.045 0.000 0.671 103 G HN 0.474 nan 8.290 nan 0.000 0.512 104 K N 0.578 121.026 120.400 0.081 0.000 2.009 104 K HA -0.065 4.257 4.320 0.003 0.000 0.210 104 K C 2.601 179.279 176.600 0.129 0.000 1.049 104 K CA 1.832 58.183 56.287 0.107 0.000 0.929 104 K CB -0.272 32.298 32.500 0.117 0.000 0.714 104 K HN 0.307 nan 8.250 nan 0.000 0.440 105 S N 0.917 116.694 115.700 0.129 0.000 2.382 105 S HA -0.123 4.348 4.470 0.003 0.000 0.228 105 S C 2.139 176.807 174.600 0.114 0.000 1.027 105 S CA 1.113 59.409 58.200 0.161 0.000 0.991 105 S CB -0.232 63.066 63.200 0.162 0.000 0.823 105 S HN 0.430 nan 8.310 nan 0.000 0.469 106 A N 1.669 124.533 122.820 0.073 0.000 1.877 106 A HA -0.010 4.312 4.320 0.003 0.000 0.216 106 A C 2.123 179.710 177.584 0.004 0.000 1.186 106 A CA 1.177 53.229 52.037 0.026 0.000 0.620 106 A CB -0.744 18.263 19.000 0.013 0.000 0.822 106 A HN 0.445 nan 8.150 nan 0.000 0.443 107 L N -0.865 120.388 121.223 0.049 0.000 2.056 107 L HA -0.168 4.174 4.340 0.003 0.000 0.207 107 L C 3.088 180.039 176.870 0.134 0.000 1.078 107 L CA 1.051 55.951 54.840 0.100 0.000 0.749 107 L CB -0.534 41.609 42.059 0.140 0.000 0.901 107 L HN 0.434 nan 8.230 nan 0.000 0.433 108 A N 0.027 122.920 122.820 0.121 0.000 1.930 108 A HA -0.183 4.139 4.320 0.003 0.000 0.217 108 A C 2.386 179.826 177.584 -0.240 0.000 1.175 108 A CA 1.328 53.408 52.037 0.073 0.000 0.627 108 A CB -0.430 18.711 19.000 0.235 0.000 0.815 108 A HN 0.298 nan 8.150 nan 0.000 0.443 109 R N -0.587 119.769 120.500 -0.240 0.000 2.096 109 R HA -0.021 4.321 4.340 0.003 0.000 0.235 109 R C 1.938 178.026 176.300 -0.354 0.000 1.127 109 R CA 1.521 57.356 56.100 -0.441 0.000 0.968 109 R CB -0.430 29.783 30.300 -0.145 0.000 0.861 109 R HN 0.575 nan 8.270 nan 0.000 0.440 110 I N -0.066 120.386 120.570 -0.196 0.000 2.252 110 I HA -0.276 3.896 4.170 0.003 0.000 0.245 110 I C 2.163 178.186 176.117 -0.158 0.000 1.102 110 I CA 1.077 62.285 61.300 -0.153 0.000 1.385 110 I CB -0.262 37.635 38.000 -0.172 0.000 1.064 110 I HN 0.100 nan 8.210 nan 0.000 0.414 111 F N 1.920 121.676 119.950 -0.324 0.000 2.095 111 F HA -0.154 4.375 4.527 0.003 0.000 0.298 111 F C 2.260 177.818 175.800 -0.404 0.000 1.104 111 F CA 1.789 59.516 58.000 -0.454 0.000 1.232 111 F CB -0.782 37.659 39.000 -0.932 0.000 0.987 111 F HN -0.020 nan 8.300 nan 0.000 0.475 112 G N -1.037 107.404 108.800 -0.599 0.000 2.559 112 G HA2 0.156 4.118 3.960 0.003 0.000 0.216 112 G HA3 0.156 4.118 3.960 0.003 0.000 0.216 112 G C 1.411 176.047 174.900 -0.440 0.000 1.126 112 G CA 0.485 45.200 45.100 -0.641 0.000 0.778 112 G HN 1.156 nan 8.290 nan 0.000 0.543 113 G N -1.347 107.236 108.800 -0.362 0.000 2.136 113 G HA2 -0.228 3.734 3.960 0.003 0.000 0.242 113 G HA3 -0.228 3.734 3.960 0.003 0.000 0.242 113 G C 0.188 175.001 174.900 -0.146 0.000 0.989 113 G CA 0.102 45.076 45.100 -0.209 0.000 0.682 113 G HN 0.744 nan 8.290 nan 0.000 0.522 114 V N 1.332 121.136 119.914 -0.184 0.000 2.455 114 V HA 0.343 4.465 4.120 0.003 0.000 0.273 114 V C 0.910 176.981 176.094 -0.039 0.000 1.045 114 V CA -0.254 61.990 62.300 -0.093 0.000 0.976 114 V CB 1.237 33.007 31.823 -0.090 0.000 0.993 114 V HN 0.435 nan 8.190 nan 0.000 0.475 126 T N 0.775 114.976 114.554 -0.588 0.000 2.887 126 T HA 0.619 4.971 4.350 0.003 0.000 0.288 126 T C -1.071 173.096 174.700 -0.889 0.000 1.021 126 T CA -0.543 61.170 62.100 -0.646 0.000 1.000 126 T CB 1.230 69.761 68.868 -0.562 0.000 1.034 126 T HN 0.422 nan 8.240 nan 0.000 0.467 127 Y N 0.325 120.491 120.300 -0.223 0.000 2.338 127 Y HA 0.417 4.968 4.550 0.003 0.000 0.333 127 Y C -0.032 175.859 175.900 -0.015 0.000 0.968 127 Y CA -1.032 57.002 58.100 -0.110 0.000 1.123 127 Y CB 1.434 39.883 38.460 -0.019 0.000 1.165 127 Y HN 0.715 nan 8.280 nan 0.000 0.452 128 D N 1.856 122.301 120.400 0.076 0.000 2.303 128 D HA 0.739 5.381 4.640 0.003 0.000 0.236 128 D C -0.687 175.638 176.300 0.041 0.000 1.068 128 D CA -0.930 53.102 54.000 0.053 0.000 0.830 128 D CB 2.633 43.419 40.800 -0.024 0.000 1.109 128 D HN 0.769 nan 8.370 nan 0.000 0.496 129 R N -0.224 120.324 120.500 0.080 0.000 2.579 129 R HA 0.520 4.862 4.340 0.003 0.000 0.260 129 R C -1.073 175.237 176.300 0.016 0.000 1.103 129 R CA -0.207 55.844 56.100 -0.082 0.000 0.942 129 R CB 1.439 31.458 30.300 -0.469 0.000 1.251 129 R HN 0.692 nan 8.270 nan 0.000 0.450 130 S N 4.723 120.406 115.700 -0.029 0.000 2.513 130 S HA 0.616 5.088 4.470 0.003 0.000 0.276 130 S C -0.093 174.510 174.600 0.005 0.000 1.254 130 S CA -0.389 57.818 58.200 0.011 0.000 1.053 130 S CB 0.493 63.686 63.200 -0.010 0.000 0.958 130 S HN 0.387 nan 8.310 nan 0.000 0.491 131 I N 1.847 122.458 120.570 0.068 0.000 2.828 131 I HA 0.640 4.812 4.170 0.003 0.000 0.302 131 I C 0.036 176.198 176.117 0.075 0.000 1.101 131 I CA -1.232 60.110 61.300 0.071 0.000 1.031 131 I CB 1.273 39.360 38.000 0.146 0.000 1.231 131 I HN 0.529 nan 8.210 nan 0.000 0.427 132 V N 5.563 125.511 119.914 0.056 0.000 2.328 132 V HA 0.680 4.802 4.120 0.003 0.000 0.278 132 V C -0.517 175.612 176.094 0.058 0.000 1.021 132 V CA -0.447 61.883 62.300 0.050 0.000 0.838 132 V CB 1.588 nan 31.823 nan 0.000 0.999 132 V HN 0.323 nan 8.190 nan 0.000 0.447 133 V N 4.669 124.623 119.914 0.066 0.000 2.444 133 V HA 0.477 4.599 4.120 0.003 0.000 0.294 133 V C 0.033 176.156 176.094 0.048 0.000 1.022 133 V CA -0.547 61.790 62.300 0.061 0.000 0.850 133 V CB 1.263 33.133 31.823 0.077 0.000 0.992 133 V HN 1.020 nan 8.190 nan 0.000 0.426 134 D N 3.909 124.330 120.400 0.036 0.000 2.701 134 D HA -0.194 4.448 4.640 0.003 0.000 0.235 134 D C 1.305 177.622 176.300 0.028 0.000 1.155 134 D CA 1.581 55.597 54.000 0.028 0.000 0.649 134 D CB -1.092 39.724 40.800 0.027 0.000 1.050 134 D HN 1.494 nan 8.370 nan 0.000 0.425 135 G N -0.076 108.740 108.800 0.028 0.000 2.225 135 G HA2 -0.327 3.635 3.960 0.003 0.000 0.267 135 G HA3 -0.327 3.635 3.960 0.003 0.000 0.267 135 G C -0.076 174.841 174.900 0.028 0.000 1.024 135 G CA 0.727 45.841 45.100 0.024 0.000 0.784 135 G HN 0.542 nan 8.290 nan 0.000 0.507 136 E N 0.042 120.264 120.200 0.038 0.000 2.263 136 E HA 0.568 4.920 4.350 0.003 0.000 0.268 136 E C 0.247 176.880 176.600 0.055 0.000 0.884 136 E CA -0.123 56.303 56.400 0.044 0.000 0.766 136 E CB 1.339 31.071 29.700 0.053 0.000 1.196 136 E HN 0.516 nan 8.360 nan 0.000 0.416 137 E N 1.306 121.532 120.200 0.043 0.000 2.398 137 E HA 0.525 4.877 4.350 0.003 0.000 0.263 137 E C -0.589 176.048 176.600 0.062 0.000 1.046 137 E CA 0.122 56.548 56.400 0.044 0.000 0.908 137 E CB 1.148 30.859 29.700 0.018 0.000 0.963 137 E HN 0.546 nan 8.360 nan 0.000 0.431 138 A N 0.304 123.174 122.820 0.085 0.000 2.475 138 A HA 0.821 5.143 4.320 0.003 0.000 0.301 138 A C 0.101 177.719 177.584 0.057 0.000 1.059 138 A CA 0.120 52.212 52.037 0.092 0.000 0.710 138 A CB 1.527 20.703 19.000 0.292 0.000 1.288 138 A HN 1.570 nan 8.150 nan 0.000 0.408 139 S N 1.219 116.895 115.700 -0.040 0.000 2.448 139 S HA 0.651 5.123 4.470 0.003 0.000 0.320 139 S C -0.540 174.081 174.600 0.035 0.000 1.071 139 S CA -0.313 57.883 58.200 -0.006 0.000 1.113 139 S CB -0.023 63.142 63.200 -0.058 0.000 0.972 139 S HN 0.569 nan 8.310 nan 0.000 0.465 140 L N 2.420 123.737 121.223 0.157 0.000 2.322 140 L HA 0.683 5.025 4.340 0.003 0.000 0.279 140 L C -0.020 176.933 176.870 0.138 0.000 1.036 140 L CA -0.288 54.663 54.840 0.185 0.000 0.807 140 L CB 1.846 44.039 42.059 0.223 0.000 1.226 140 L HN 0.818 nan 8.230 nan 0.000 0.433 141 M N 4.345 123.990 119.600 0.075 0.000 2.027 141 M HA 0.410 4.892 4.480 0.003 0.000 0.329 141 M C -0.998 175.254 176.300 -0.080 0.000 0.971 141 M CA -0.769 54.516 55.300 -0.026 0.000 0.933 141 M CB 1.025 33.610 32.600 -0.025 0.000 1.392 141 M HN 0.359 nan 8.290 nan 0.000 0.394 142 V N 2.898 122.730 119.914 -0.137 0.000 2.406 142 V HA 0.451 4.573 4.120 0.003 0.000 0.272 142 V C -1.357 174.683 176.094 -0.089 0.000 1.043 142 V CA -0.201 62.030 62.300 -0.115 0.000 0.915 142 V CB 0.162 31.775 31.823 -0.351 0.000 0.988 142 V HN 0.679 nan 8.190 nan 0.000 0.466 143 Y N 3.405 123.717 120.300 0.020 0.000 2.330 143 Y HA 0.590 5.141 4.550 0.003 0.000 0.336 143 Y C 0.188 176.132 175.900 0.072 0.000 1.036 143 Y CA -0.559 57.561 58.100 0.032 0.000 1.125 143 Y CB 1.880 40.354 38.460 0.023 0.000 1.194 143 Y HN 0.871 nan 8.280 nan 0.000 0.469 144 D N 4.965 125.496 120.400 0.219 0.000 2.513 144 D HA 0.323 4.965 4.640 0.003 0.000 0.295 144 D C -0.945 175.468 176.300 0.189 0.000 1.202 144 D CA -0.180 53.942 54.000 0.204 0.000 0.849 144 D CB -0.283 40.649 40.800 0.220 0.000 1.116 144 D HN 0.497 nan 8.370 nan 0.000 0.502 162 G N -0.411 108.315 108.800 -0.124 0.000 2.504 162 G HA2 0.478 4.440 3.960 0.003 0.000 0.288 162 G HA3 0.478 4.440 3.960 0.003 0.000 0.288 162 G C -0.518 174.224 174.900 -0.264 0.000 1.182 162 G CA -0.320 44.557 45.100 -0.371 0.000 0.894 162 G HN 0.791 nan 8.290 nan 0.000 0.521 163 D N -0.296 119.980 120.400 -0.207 0.000 2.333 163 D HA 0.273 4.915 4.640 0.003 0.000 0.208 163 D C 1.032 177.212 176.300 -0.200 0.000 0.984 163 D CA 1.165 55.094 54.000 -0.119 0.000 0.873 163 D CB 0.665 41.469 40.800 0.007 0.000 0.935 163 D HN 0.514 nan 8.370 nan 0.000 0.521 164 A N -0.146 122.452 122.820 -0.370 0.000 2.604 164 A HA 0.573 4.895 4.320 0.003 0.000 0.295 164 A C -1.970 175.284 177.584 -0.551 0.000 1.067 164 A CA -0.678 51.170 52.037 -0.314 0.000 0.683 164 A CB 0.948 19.849 19.000 -0.166 0.000 1.281 164 A HN -0.015 nan 8.150 nan 0.000 0.407 165 Y N 0.066 120.360 120.300 -0.010 0.000 2.391 165 Y HA 0.548 5.100 4.550 0.003 0.000 0.341 165 Y C -0.177 175.724 175.900 0.002 0.000 0.965 165 Y CA -0.833 57.266 58.100 -0.001 0.000 1.067 165 Y CB 2.461 40.913 38.460 -0.013 0.000 1.199 165 Y HN 0.413 nan 8.280 nan 0.000 0.450 166 V N 5.533 125.529 119.914 0.138 0.000 2.334 166 V HA 0.365 4.487 4.120 0.003 0.000 0.281 166 V C -0.141 176.024 176.094 0.119 0.000 1.016 166 V CA -0.709 61.636 62.300 0.076 0.000 0.832 166 V CB 0.861 32.673 31.823 -0.018 0.000 0.999 166 V HN 0.613 nan 8.190 nan 0.000 0.439 167 I N 5.742 126.399 120.570 0.145 0.000 2.297 167 I HA 0.358 4.530 4.170 0.003 0.000 0.291 167 I C -0.330 175.904 176.117 0.195 0.000 1.033 167 I CA -0.433 60.971 61.300 0.174 0.000 1.253 167 I CB 1.443 39.566 38.000 0.204 0.000 1.396 167 I HN 0.276 nan 8.210 nan 0.000 0.476 168 V N 7.545 127.556 119.914 0.162 0.000 2.435 168 V HA 0.395 4.517 4.120 0.003 0.000 0.290 168 V C -0.484 175.737 176.094 0.211 0.000 1.030 168 V CA -0.646 61.724 62.300 0.117 0.000 0.881 168 V CB 1.145 33.006 31.823 0.063 0.000 0.983 168 V HN 0.605 nan 8.190 nan 0.000 0.445 169 Y N 1.810 122.200 120.300 0.150 0.000 2.630 169 Y HA 0.820 5.372 4.550 0.003 0.000 0.337 169 Y C 0.032 176.011 175.900 0.131 0.000 1.051 169 Y CA -1.285 56.912 58.100 0.161 0.000 1.121 169 Y CB 1.770 40.379 38.460 0.249 0.000 1.299 169 Y HN 0.472 nan 8.280 nan 0.000 0.498 170 S N 0.914 116.750 115.700 0.228 0.000 2.480 170 S HA 0.292 4.764 4.470 0.003 0.000 0.286 170 S C 0.850 175.585 174.600 0.224 0.000 1.180 170 S CA -0.270 57.995 58.200 0.108 0.000 1.075 170 S CB 0.915 64.180 63.200 0.108 0.000 0.996 170 S HN 1.245 nan 8.310 nan 0.000 0.487 171 V N 3.038 123.007 119.914 0.091 0.000 2.867 171 V HA -0.004 4.118 4.120 0.003 0.000 0.260 171 V C 1.769 177.927 176.094 0.107 0.000 1.099 171 V CA 2.005 64.396 62.300 0.152 0.000 1.122 171 V CB -1.767 30.101 31.823 0.075 0.000 0.708 171 V HN 0.992 nan 8.190 nan 0.000 0.490 172 T N -3.061 111.544 114.554 0.086 0.000 3.144 172 T HA 0.172 4.524 4.350 0.003 0.000 0.249 172 T C 0.347 175.092 174.700 0.075 0.000 1.089 172 T CA 0.525 62.663 62.100 0.063 0.000 0.989 172 T CB -0.280 68.615 68.868 0.045 0.000 0.992 172 T HN 0.565 nan 8.240 nan 0.000 0.540 173 D N 0.453 120.923 120.400 0.116 0.000 2.336 173 D HA 0.284 4.926 4.640 0.003 0.000 0.248 173 D C 0.874 177.260 176.300 0.143 0.000 1.326 173 D CA -0.580 53.489 54.000 0.116 0.000 0.973 173 D CB 1.245 42.117 40.800 0.120 0.000 1.255 173 D HN -0.236 nan 8.370 nan 0.000 0.558 174 K N 1.746 122.205 120.400 0.097 0.000 2.103 174 K HA -0.076 4.246 4.320 0.003 0.000 0.207 174 K C 1.764 178.448 176.600 0.139 0.000 1.048 174 K CA 1.256 57.607 56.287 0.107 0.000 0.930 174 K CB -0.308 32.228 32.500 0.061 0.000 0.716 174 K HN 0.577 nan 8.250 nan 0.000 0.444 175 G N 1.001 109.861 108.800 0.101 0.000 2.469 175 G HA2 -0.307 3.655 3.960 0.003 0.000 0.219 175 G HA3 -0.307 3.655 3.960 0.003 0.000 0.219 175 G C 1.632 176.590 174.900 0.097 0.000 1.150 175 G CA 1.651 46.800 45.100 0.082 0.000 0.763 175 G HN 0.491 nan 8.290 nan 0.000 0.561 176 S N -0.089 115.694 115.700 0.139 0.000 2.402 176 S HA -0.050 4.422 4.470 0.003 0.000 0.229 176 S C 2.130 176.852 174.600 0.203 0.000 1.021 176 S CA 1.285 59.590 58.200 0.175 0.000 0.974 176 S CB -0.435 62.895 63.200 0.218 0.000 0.800 176 S HN 0.341 nan 8.310 nan 0.000 0.484 177 F N 2.548 122.481 119.950 -0.029 0.000 2.206 177 F HA 0.133 4.662 4.527 0.003 0.000 0.298 177 F C 2.165 177.855 175.800 -0.182 0.000 1.090 177 F CA 1.457 59.264 58.000 -0.321 0.000 1.323 177 F CB -0.380 38.296 39.000 -0.541 0.000 1.028 177 F HN 0.222 nan 8.300 nan 0.000 0.492 178 E N 0.073 120.208 120.200 -0.107 0.000 2.072 178 E HA -0.247 4.105 4.350 0.003 0.000 0.191 178 E C 2.032 178.556 176.600 -0.125 0.000 0.985 178 E CA 1.260 57.562 56.400 -0.163 0.000 0.801 178 E CB -0.182 29.496 29.700 -0.036 0.000 0.750 178 E HN 0.236 nan 8.360 nan 0.000 0.452 179 K N 0.936 121.310 120.400 -0.043 0.000 2.103 179 K HA -0.138 4.184 4.320 0.003 0.000 0.207 179 K C 1.915 178.506 176.600 -0.014 0.000 1.048 179 K CA 1.158 57.439 56.287 -0.010 0.000 0.930 179 K CB -0.177 32.345 32.500 0.038 0.000 0.716 179 K HN 0.124 nan 8.250 nan 0.000 0.444 180 A N -0.161 122.645 122.820 -0.023 0.000 1.908 180 A HA -0.168 4.154 4.320 0.003 0.000 0.218 180 A C 2.193 179.805 177.584 0.047 0.000 1.181 180 A CA 2.181 54.238 52.037 0.034 0.000 0.627 180 A CB -0.751 18.293 19.000 0.073 0.000 0.818 180 A HN 0.318 nan 8.150 nan 0.000 0.445 181 S N -0.938 114.738 115.700 -0.039 0.000 2.383 181 S HA -0.153 4.319 4.470 0.003 0.000 0.227 181 S C 1.932 176.513 174.600 -0.032 0.000 1.026 181 S CA 1.311 59.552 58.200 0.068 0.000 0.981 181 S CB -0.213 62.964 63.200 -0.038 0.000 0.818 181 S HN 0.753 nan 8.310 nan 0.000 0.472 182 E N 0.922 121.090 120.200 -0.053 0.000 2.072 182 E HA -0.099 4.253 4.350 0.003 0.000 0.191 182 E C 1.905 178.461 176.600 -0.075 0.000 0.985 182 E CA 0.778 57.144 56.400 -0.058 0.000 0.801 182 E CB -0.108 29.567 29.700 -0.042 0.000 0.750 182 E HN 0.422 nan 8.360 nan 0.000 0.452 183 L N 0.280 121.465 121.223 -0.064 0.000 2.056 183 L HA -0.145 4.197 4.340 0.003 0.000 0.207 183 L C 2.803 179.577 176.870 -0.159 0.000 1.078 183 L CA 1.160 55.950 54.840 -0.082 0.000 0.749 183 L CB -0.292 41.746 42.059 -0.035 0.000 0.901 183 L HN 0.068 nan 8.230 nan 0.000 0.433 184 R N -0.056 120.311 120.500 -0.222 0.000 2.096 184 R HA -0.120 4.222 4.340 0.003 0.000 0.235 184 R C 2.049 178.145 176.300 -0.340 0.000 1.127 184 R CA 1.431 57.277 56.100 -0.422 0.000 0.968 184 R CB -0.608 29.106 30.300 -0.976 0.000 0.861 184 R HN 0.095 nan 8.270 nan 0.000 0.440 185 V N 0.870 120.641 119.914 -0.238 0.000 2.295 185 V HA -0.270 3.852 4.120 0.003 0.000 0.246 185 V C 2.248 178.255 176.094 -0.146 0.000 1.049 185 V CA 2.168 64.367 62.300 -0.168 0.000 1.024 185 V CB -0.571 31.185 31.823 -0.110 0.000 0.648 185 V HN 0.441 nan 8.190 nan 0.000 0.447 186 Q N -0.477 119.243 119.800 -0.134 0.000 2.135 186 Q HA -0.203 4.139 4.340 0.003 0.000 0.204 186 Q C 2.262 178.168 176.000 -0.155 0.000 0.981 186 Q CA 1.688 57.418 55.803 -0.121 0.000 0.856 186 Q CB -0.279 28.397 28.738 -0.103 0.000 0.902 186 Q HN 0.554 nan 8.270 nan 0.000 0.425 187 L N -0.102 120.994 121.223 -0.213 0.000 2.056 187 L HA -0.165 4.177 4.340 0.003 0.000 0.207 187 L C 2.533 179.270 176.870 -0.221 0.000 1.078 187 L CA 1.032 55.705 54.840 -0.278 0.000 0.749 187 L CB -0.325 41.492 42.059 -0.403 0.000 0.901 187 L HN 0.170 nan 8.230 nan 0.000 0.433 188 R N -0.287 120.093 120.500 -0.200 0.000 2.096 188 R HA -0.220 4.121 4.340 0.003 0.000 0.240 188 R C 2.679 178.912 176.300 -0.112 0.000 1.139 188 R CA 2.182 58.193 56.100 -0.150 0.000 0.952 188 R CB -0.436 29.777 30.300 -0.145 0.000 0.854 188 R HN 0.347 nan 8.270 nan 0.000 0.436 189 R N 0.174 120.610 120.500 -0.107 0.000 2.090 189 R HA 0.122 4.464 4.340 0.003 0.000 0.228 189 R C 2.127 178.383 176.300 -0.074 0.000 1.110 189 R CA 1.168 57.220 56.100 -0.079 0.000 0.973 189 R CB -1.144 29.113 30.300 -0.071 0.000 0.869 189 R HN 0.370 nan 8.270 nan 0.000 0.440 190 A N 1.249 124.016 122.820 -0.089 0.000 1.840 190 A HA 0.310 4.632 4.320 0.003 0.000 0.214 190 A C 2.179 179.720 177.584 -0.071 0.000 1.198 190 A CA 1.439 53.429 52.037 -0.078 0.000 0.608 190 A CB -0.932 18.014 19.000 -0.091 0.000 0.839 190 A HN 0.929 nan 8.150 nan 0.000 0.443 196 V N 1.900 121.849 119.914 0.057 0.000 2.488 196 V HA 0.552 4.674 4.120 0.003 0.000 0.277 196 V C -1.607 174.544 176.094 0.096 0.000 1.046 196 V CA -1.238 61.119 62.300 0.094 0.000 0.986 196 V CB 1.040 32.998 31.823 0.224 0.000 0.989 196 V HN 0.543 nan 8.190 nan 0.000 0.475 197 P HA 0.226 nan 4.420 nan 0.000 0.266 197 P C -0.886 176.467 177.300 0.089 0.000 1.195 197 P CA 0.038 63.162 63.100 0.040 0.000 0.768 197 P CB 0.635 32.327 31.700 -0.013 0.000 0.838 198 I N 3.573 124.196 120.570 0.088 0.000 2.498 198 I HA 0.374 4.546 4.170 0.003 0.000 0.290 198 I C 0.056 176.238 176.117 0.108 0.000 1.032 198 I CA -0.875 60.496 61.300 0.118 0.000 1.073 198 I CB 1.779 39.836 38.000 0.095 0.000 1.251 198 I HN 0.180 nan 8.210 nan 0.000 0.426 199 I N 6.099 126.727 120.570 0.097 0.000 2.433 199 I HA 0.368 4.540 4.170 0.003 0.000 0.292 199 I C -0.316 175.889 176.117 0.146 0.000 1.001 199 I CA -0.911 60.440 61.300 0.086 0.000 1.119 199 I CB 1.920 39.909 38.000 -0.017 0.000 1.289 199 I HN 0.304 nan 8.210 nan 0.000 0.438 200 L N 7.726 129.087 121.223 0.230 0.000 2.275 200 L HA 0.571 4.913 4.340 0.003 0.000 0.288 200 L C -0.649 176.374 176.870 0.255 0.000 1.046 200 L CA -0.187 54.857 54.840 0.339 0.000 0.805 200 L CB 1.440 43.783 42.059 0.472 0.000 1.193 200 L HN 0.311 nan 8.230 nan 0.000 0.426 201 V N 4.469 124.474 119.914 0.151 0.000 2.444 201 V HA 0.597 4.719 4.120 0.003 0.000 0.294 201 V C 0.480 176.374 176.094 -0.334 0.000 1.022 201 V CA -0.518 61.721 62.300 -0.102 0.000 0.850 201 V CB 1.484 33.224 31.823 -0.139 0.000 0.992 201 V HN 0.892 nan 8.190 nan 0.000 0.426 202 G N 2.899 111.409 108.800 -0.484 0.000 2.475 202 G HA2 0.380 4.342 3.960 0.003 0.000 0.322 202 G HA3 0.380 4.342 3.960 0.003 0.000 0.322 202 G C -0.330 174.324 174.900 -0.410 0.000 1.044 202 G CA -0.274 44.312 45.100 -0.857 0.000 1.047 202 G HN 0.611 nan 8.290 nan 0.000 0.436 203 N N 1.248 119.745 118.700 -0.338 0.000 2.458 203 N HA 0.332 5.074 4.740 0.003 0.000 0.271 203 N C 0.635 176.092 175.510 -0.088 0.000 1.210 203 N CA -0.486 52.470 53.050 -0.156 0.000 0.978 203 N CB 0.526 38.952 38.487 -0.102 0.000 1.206 203 N HN 0.506 nan 8.380 nan 0.000 0.536 204 K N -1.095 119.279 120.400 -0.044 0.000 3.330 204 K HA -0.149 4.173 4.320 0.003 0.000 0.284 204 K C 0.468 177.057 176.600 -0.017 0.000 1.264 204 K CA 0.753 57.030 56.287 -0.018 0.000 0.832 204 K CB -2.407 30.093 32.500 -0.001 0.000 1.394 204 K HN 0.638 nan 8.250 nan 0.000 0.516 205 S N 0.556 116.240 115.700 -0.025 0.000 2.500 205 S HA -0.176 4.296 4.470 0.003 0.000 0.239 205 S C 1.497 176.072 174.600 -0.042 0.000 0.989 205 S CA 1.398 59.581 58.200 -0.029 0.000 0.951 205 S CB -0.192 62.992 63.200 -0.028 0.000 0.759 205 S HN 0.474 nan 8.310 nan 0.000 0.523 206 D N 1.752 122.130 120.400 -0.036 0.000 2.224 206 D HA -0.087 4.555 4.640 0.003 0.000 0.205 206 D C 0.878 177.165 176.300 -0.022 0.000 0.965 206 D CA 0.386 54.364 54.000 -0.037 0.000 0.852 206 D CB -0.451 40.337 40.800 -0.020 0.000 0.947 206 D HN 0.454 nan 8.370 nan 0.000 0.494 207 L N 2.015 123.232 121.223 -0.011 0.000 2.391 207 L HA 0.079 4.420 4.340 0.003 0.000 0.249 207 L C 1.490 178.357 176.870 -0.005 0.000 1.308 207 L CA -0.595 54.243 54.840 -0.003 0.000 1.209 207 L CB 0.785 42.847 42.059 0.005 0.000 1.401 207 L HN -0.178 nan 8.230 nan 0.000 0.416 208 V N 0.982 120.890 119.914 -0.011 0.000 2.295 208 V HA -0.236 3.886 4.120 0.003 0.000 0.246 208 V C 2.345 178.435 176.094 -0.006 0.000 1.049 208 V CA 1.717 64.010 62.300 -0.012 0.000 1.024 208 V CB -0.431 31.383 31.823 -0.016 0.000 0.648 208 V HN 0.737 nan 8.190 nan 0.000 0.447 209 R N -0.115 120.383 120.500 -0.004 0.000 2.313 209 R HA 0.099 4.441 4.340 0.003 0.000 0.199 209 R C 1.654 177.955 176.300 0.002 0.000 0.958 209 R CA 0.578 56.677 56.100 -0.001 0.000 1.047 209 R CB -0.064 30.235 30.300 -0.001 0.000 0.955 209 R HN 0.467 nan 8.270 nan 0.000 0.481 210 S N 0.380 116.082 115.700 0.005 0.000 2.554 210 S HA 0.107 4.579 4.470 0.003 0.000 0.226 210 S C 0.681 175.289 174.600 0.012 0.000 0.980 210 S CA -0.448 57.758 58.200 0.010 0.000 0.939 210 S CB 0.486 63.694 63.200 0.013 0.000 0.832 210 S HN 0.233 nan 8.310 nan 0.000 0.486 211 R N 2.163 122.668 120.500 0.008 0.000 2.522 211 R HA 0.045 4.387 4.340 0.003 0.000 0.284 211 R C 0.226 176.528 176.300 0.004 0.000 1.032 211 R CA 0.656 56.762 56.100 0.010 0.000 1.049 211 R CB 0.276 30.579 30.300 0.005 0.000 0.956 211 R HN 0.285 nan 8.270 nan 0.000 0.422 212 E N 2.493 122.697 120.200 0.005 0.000 2.514 212 E HA 0.099 4.451 4.350 0.003 0.000 0.215 212 E C -0.619 175.947 176.600 -0.057 0.000 0.946 212 E CA -0.017 56.376 56.400 -0.012 0.000 1.038 212 E CB 1.296 31.001 29.700 0.009 0.000 1.069 212 E HN 0.295 nan 8.360 nan 0.000 0.503 213 V N 2.435 122.306 119.914 -0.070 0.000 2.444 213 V HA 0.184 4.306 4.120 0.003 0.000 0.294 213 V C 0.179 176.192 176.094 -0.135 0.000 1.022 213 V CA -0.932 61.248 62.300 -0.201 0.000 0.850 213 V CB 1.552 33.206 31.823 -0.282 0.000 0.992 213 V HN 0.158 nan 8.190 nan 0.000 0.426 214 S N 3.674 119.273 115.700 -0.169 0.000 2.614 214 S HA 0.326 4.798 4.470 0.003 0.000 0.265 214 S C 1.207 175.768 174.600 -0.064 0.000 1.303 214 S CA -0.476 57.669 58.200 -0.091 0.000 1.000 214 S CB 1.564 64.712 63.200 -0.086 0.000 0.935 214 S HN 0.381 nan 8.310 nan 0.000 0.551 215 V N 1.256 121.179 119.914 0.015 0.000 2.332 215 V HA -0.183 3.939 4.120 0.003 0.000 0.248 215 V C 2.115 178.191 176.094 -0.030 0.000 1.055 215 V CA 2.275 64.626 62.300 0.086 0.000 1.038 215 V CB -0.970 30.924 31.823 0.120 0.000 0.651 215 V HN 0.845 nan 8.190 nan 0.000 0.450 216 D N -0.367 119.996 120.400 -0.063 0.000 2.218 216 D HA -0.140 4.502 4.640 0.003 0.000 0.204 216 D C 2.213 178.413 176.300 -0.167 0.000 0.976 216 D CA 1.053 54.994 54.000 -0.098 0.000 0.853 216 D CB -0.071 40.689 40.800 -0.066 0.000 0.939 216 D HN 0.583 nan 8.370 nan 0.000 0.481 217 E N 0.127 120.200 120.200 -0.212 0.000 2.072 217 E HA -0.035 4.317 4.350 0.003 0.000 0.190 217 E C 2.200 178.618 176.600 -0.302 0.000 0.982 217 E CA 0.793 57.035 56.400 -0.263 0.000 0.803 217 E CB -0.136 29.305 29.700 -0.433 0.000 0.755 217 E HN 0.234 nan 8.360 nan 0.000 0.453 218 G N 1.420 109.958 108.800 -0.436 0.000 2.421 218 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 218 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 218 G C 1.536 175.735 174.900 -1.168 0.000 1.171 218 G CA 0.520 45.201 45.100 -0.698 0.000 0.775 218 G HN 0.094 nan 8.290 nan 0.000 0.543 219 R N 0.522 120.468 120.500 -0.924 0.000 2.096 219 R HA 0.022 4.364 4.340 0.003 0.000 0.235 219 R C 2.997 179.113 176.300 -0.306 0.000 1.127 219 R CA 1.085 56.870 56.100 -0.526 0.000 0.968 219 R CB -0.373 29.807 30.300 -0.199 0.000 0.861 219 R HN 0.364 nan 8.270 nan 0.000 0.440 220 A N 0.671 123.342 122.820 -0.249 0.000 1.898 220 A HA -0.199 4.123 4.320 0.003 0.000 0.216 220 A C 2.397 179.848 177.584 -0.222 0.000 1.181 220 A CA 1.377 53.312 52.037 -0.169 0.000 0.620 220 A CB -1.020 17.911 19.000 -0.115 0.000 0.819 220 A HN 0.501 nan 8.150 nan 0.000 0.442 221 C N -0.733 118.392 119.300 -0.291 0.000 2.413 221 C HA -0.014 4.447 4.460 0.003 0.000 0.276 221 C C 3.208 177.772 174.990 -0.711 0.000 1.248 221 C CA 1.309 59.995 59.018 -0.553 0.000 1.742 221 C CB -1.269 26.157 27.740 -0.523 0.000 2.017 221 C HN 0.665 nan 8.230 nan 0.000 0.481 222 A N -0.785 121.791 122.820 -0.407 0.000 1.969 222 A HA -0.026 4.296 4.320 0.003 0.000 0.218 222 A C 2.265 179.815 177.584 -0.057 0.000 1.169 222 A CA 1.901 53.843 52.037 -0.158 0.000 0.635 222 A CB -0.592 18.406 19.000 -0.003 0.000 0.810 222 A HN 0.442 nan 8.150 nan 0.000 0.445 223 V N -0.487 119.371 119.914 -0.093 0.000 2.358 223 V HA -0.199 3.923 4.120 0.003 0.000 0.246 223 V C 2.568 178.658 176.094 -0.006 0.000 1.047 223 V CA 1.906 64.186 62.300 -0.034 0.000 1.035 223 V CB -0.517 31.279 31.823 -0.045 0.000 0.658 223 V HN 0.377 nan 8.190 nan 0.000 0.452 224 V N -0.665 119.219 119.914 -0.050 0.000 2.343 224 V HA -0.200 3.922 4.120 0.003 0.000 0.247 224 V C 2.205 178.434 176.094 0.225 0.000 1.051 224 V CA 1.859 64.179 62.300 0.034 0.000 1.036 224 V CB -0.699 31.111 31.823 -0.022 0.000 0.654 224 V HN 0.450 nan 8.190 nan 0.000 0.451 225 F N -0.473 119.464 119.950 -0.022 0.000 2.558 225 F HA 0.114 4.643 4.527 0.003 0.000 0.298 225 F C 1.474 177.274 175.800 -0.000 0.000 1.119 225 F CA 0.489 58.481 58.000 -0.013 0.000 1.451 225 F CB -0.867 38.132 39.000 -0.002 0.000 1.091 225 F HN 0.267 nan 8.300 nan 0.000 0.563 226 D N 0.069 120.583 120.400 0.189 0.000 2.723 226 D HA -0.221 4.421 4.640 0.003 0.000 0.236 226 D C -0.119 176.253 176.300 0.120 0.000 1.138 226 D CA 0.729 54.797 54.000 0.113 0.000 0.676 226 D CB -1.158 39.689 40.800 0.077 0.000 1.069 226 D HN 0.372 nan 8.370 nan 0.000 0.430 227 C N -1.420 117.974 119.300 0.157 0.000 3.108 227 C HA 0.842 5.304 4.460 0.003 0.000 0.321 227 C C 0.034 175.111 174.990 0.144 0.000 1.357 227 C CA -1.174 57.937 59.018 0.154 0.000 1.562 227 C CB 2.058 29.930 27.740 0.220 0.000 2.003 227 C HN 0.079 nan 8.230 nan 0.000 0.460 228 K N 0.711 121.189 120.400 0.130 0.000 2.144 228 K HA 0.588 4.910 4.320 0.003 0.000 0.270 228 K C -1.100 175.624 176.600 0.207 0.000 1.005 228 K CA -0.093 56.271 56.287 0.128 0.000 0.932 228 K CB 0.984 33.520 32.500 0.061 0.000 1.021 228 K HN 0.768 nan 8.250 nan 0.000 0.462 229 F N 2.326 122.293 119.950 0.029 0.000 2.540 229 F HA 0.622 5.151 4.527 0.003 0.000 0.317 229 F C -1.052 174.754 175.800 0.010 0.000 1.104 229 F CA -1.429 56.593 58.000 0.037 0.000 0.913 229 F CB 1.054 40.081 39.000 0.046 0.000 1.170 229 F HN 0.465 nan 8.300 nan 0.000 0.450 230 I N 4.410 124.449 120.570 -0.884 0.000 2.752 230 I HA 0.351 4.523 4.170 0.003 0.000 0.295 230 I C -1.488 174.085 176.117 -0.906 0.000 1.219 230 I CA -0.363 60.459 61.300 -0.797 0.000 1.030 230 I CB 2.121 39.899 38.000 -0.369 0.000 1.259 230 I HN 0.636 nan 8.210 nan 0.000 0.423 231 E N 4.466 124.280 120.200 -0.643 0.000 2.191 231 E HA 0.482 4.834 4.350 0.003 0.000 0.278 231 E C -0.954 175.544 176.600 -0.169 0.000 0.972 231 E CA -0.559 55.634 56.400 -0.345 0.000 0.804 231 E CB 1.961 31.558 29.700 -0.172 0.000 1.110 231 E HN 0.642 nan 8.360 nan 0.000 0.394 232 T N -1.184 113.296 114.554 -0.123 0.000 2.907 232 T HA 0.559 4.911 4.350 0.003 0.000 0.290 232 T C -0.432 174.275 174.700 0.012 0.000 1.066 232 T CA -0.932 61.145 62.100 -0.039 0.000 1.012 232 T CB 1.815 70.628 68.868 -0.090 0.000 1.184 232 T HN 0.232 nan 8.240 nan 0.000 0.522 233 S N -0.507 115.232 115.700 0.064 0.000 2.733 233 S HA 0.595 5.067 4.470 0.003 0.000 0.294 233 S C 1.000 175.612 174.600 0.020 0.000 1.149 233 S CA -0.210 58.011 58.200 0.035 0.000 1.034 233 S CB 0.824 64.048 63.200 0.040 0.000 1.015 233 S HN 1.137 nan 8.310 nan 0.000 0.486 234 A N 4.362 127.167 122.820 -0.024 0.000 2.014 234 A HA 0.282 4.604 4.320 0.003 0.000 0.218 234 A C 2.147 179.690 177.584 -0.068 0.000 1.163 234 A CA 1.518 53.497 52.037 -0.096 0.000 0.652 234 A CB -0.816 18.136 19.000 -0.080 0.000 0.808 234 A HN 1.197 nan 8.150 nan 0.000 0.449 235 A N -0.372 122.461 122.820 0.021 0.000 1.897 235 A HA 0.111 4.433 4.320 0.003 0.000 0.215 235 A C 1.941 179.619 177.584 0.158 0.000 1.181 235 A CA 1.232 53.315 52.037 0.077 0.000 0.620 235 A CB -0.392 18.635 19.000 0.046 0.000 0.821 235 A HN 0.437 nan 8.150 nan 0.000 0.443 236 L N -1.968 119.338 121.223 0.138 0.000 2.558 236 L HA 0.080 4.422 4.340 0.003 0.000 0.225 236 L C 0.189 177.232 176.870 0.287 0.000 1.128 236 L CA 0.034 54.971 54.840 0.162 0.000 0.868 236 L CB -0.366 41.740 42.059 0.079 0.000 1.006 236 L HN 0.566 nan 8.230 nan 0.000 0.454 237 H N -0.994 118.114 119.070 0.064 0.000 2.713 237 H HA -0.236 4.322 4.556 0.003 0.000 0.311 237 H C 0.286 175.669 175.328 0.092 0.000 1.175 237 H CA 0.461 56.547 56.048 0.064 0.000 1.143 237 H CB -2.247 27.538 29.762 0.038 0.000 1.434 237 H HN 0.367 nan 8.280 nan 0.000 0.418 238 H N 1.145 120.258 119.070 0.071 0.000 2.519 238 H HA 0.189 4.747 4.556 0.004 0.000 0.316 238 H C 0.581 175.908 175.328 -0.003 0.000 1.065 238 H CA -0.212 55.854 56.048 0.031 0.000 1.264 238 H CB 0.500 30.268 29.762 0.010 0.000 1.413 238 H HN 0.415 nan 8.280 nan 0.000 0.465 239 N N 3.222 121.733 118.700 -0.314 0.000 2.878 239 N HA -0.199 4.543 4.740 0.003 0.000 0.247 239 N C 1.185 176.628 175.510 -0.112 0.000 1.021 239 N CA 1.121 54.013 53.050 -0.264 0.000 0.873 239 N CB -1.290 37.010 38.487 -0.313 0.000 1.128 239 N HN 0.378 nan 8.380 nan 0.000 0.571 240 V N 0.326 120.230 119.914 -0.017 0.000 2.346 240 V HA -0.162 3.960 4.120 0.003 0.000 0.244 240 V C 2.440 178.657 176.094 0.205 0.000 1.037 240 V CA 2.192 64.541 62.300 0.082 0.000 1.029 240 V CB -0.351 31.539 31.823 0.112 0.000 0.663 240 V HN 0.402 nan 8.190 nan 0.000 0.454 241 Q N 0.173 120.072 119.800 0.165 0.000 2.084 241 Q HA -0.209 4.133 4.340 0.003 0.000 0.202 241 Q C 2.265 178.343 176.000 0.131 0.000 0.978 241 Q CA 1.917 57.838 55.803 0.197 0.000 0.844 241 Q CB -0.273 28.531 28.738 0.110 0.000 0.898 241 Q HN 0.630 nan 8.270 nan 0.000 0.426 242 A N 0.789 123.622 122.820 0.022 0.000 1.933 242 A HA -0.188 4.134 4.320 0.003 0.000 0.218 242 A C 1.958 179.492 177.584 -0.083 0.000 1.175 242 A CA 1.322 53.337 52.037 -0.037 0.000 0.628 242 A CB -0.720 18.223 19.000 -0.094 0.000 0.814 242 A HN 0.499 nan 8.150 nan 0.000 0.444 243 L N -1.214 119.918 121.223 -0.152 0.000 1.989 243 L HA -0.101 4.241 4.340 0.003 0.000 0.211 243 L C 2.107 178.743 176.870 -0.391 0.000 1.071 243 L CA 2.169 56.806 54.840 -0.338 0.000 0.749 243 L CB -1.005 40.735 42.059 -0.532 0.000 0.890 243 L HN 0.331 nan 8.230 nan 0.000 0.431 244 F N 0.108 120.046 119.950 -0.020 0.000 2.367 244 F HA -0.029 4.500 4.527 0.003 0.000 0.298 244 F C 2.433 178.240 175.800 0.011 0.000 1.094 244 F CA 1.082 59.066 58.000 -0.027 0.000 1.409 244 F CB -0.571 38.433 39.000 0.007 0.000 1.064 244 F HN 0.194 nan 8.300 nan 0.000 0.528 245 E N 0.149 120.446 120.200 0.160 0.000 2.058 245 E HA -0.172 4.180 4.350 0.003 0.000 0.194 245 E C 2.625 179.242 176.600 0.028 0.000 0.997 245 E CA 1.091 57.547 56.400 0.094 0.000 0.801 245 E CB -0.643 29.098 29.700 0.069 0.000 0.746 245 E HN 0.464 nan 8.360 nan 0.000 0.450 246 G N 0.904 109.691 108.800 -0.022 0.000 2.418 246 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 246 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 246 G C 1.746 176.610 174.900 -0.059 0.000 1.158 246 G CA 0.749 45.819 45.100 -0.048 0.000 0.771 246 G HN 0.125 nan 8.290 nan 0.000 0.545 247 V N 0.469 120.336 119.914 -0.078 0.000 2.332 247 V HA -0.193 3.929 4.120 0.003 0.000 0.248 247 V C 3.017 179.056 176.094 -0.090 0.000 1.055 247 V CA 1.550 63.800 62.300 -0.083 0.000 1.038 247 V CB -0.426 31.351 31.823 -0.076 0.000 0.651 247 V HN 0.255 nan 8.190 nan 0.000 0.450 248 V N -0.196 119.694 119.914 -0.040 0.000 2.261 248 V HA -0.272 3.850 4.120 0.003 0.000 0.246 248 V C 2.613 178.650 176.094 -0.094 0.000 1.047 248 V CA 2.183 64.443 62.300 -0.067 0.000 1.015 248 V CB -0.749 31.114 31.823 0.067 0.000 0.642 248 V HN 0.476 nan 8.190 nan 0.000 0.446 249 R N -0.397 120.078 120.500 -0.041 0.000 2.103 249 R HA -0.202 4.140 4.340 0.003 0.000 0.242 249 R C 2.372 178.639 176.300 -0.056 0.000 1.142 249 R CA 1.523 57.603 56.100 -0.034 0.000 0.960 249 R CB -0.372 29.919 30.300 -0.016 0.000 0.858 249 R HN 0.518 nan 8.270 nan 0.000 0.439 250 Q N 0.391 120.151 119.800 -0.068 0.000 2.123 250 Q HA -0.039 4.303 4.340 0.003 0.000 0.199 250 Q C 2.219 178.160 176.000 -0.097 0.000 0.966 250 Q CA 1.121 56.886 55.803 -0.063 0.000 0.845 250 Q CB -0.107 28.603 28.738 -0.047 0.000 0.907 250 Q HN 0.426 nan 8.270 nan 0.000 0.439 251 I N 0.392 120.857 120.570 -0.176 0.000 2.226 251 I HA -0.274 3.898 4.170 0.003 0.000 0.245 251 I C 2.472 178.467 176.117 -0.203 0.000 1.100 251 I CA 1.141 62.284 61.300 -0.261 0.000 1.374 251 I CB -0.173 37.490 38.000 -0.562 0.000 1.057 251 I HN 0.135 nan 8.210 nan 0.000 0.413 252 R N 0.478 120.873 120.500 -0.175 0.000 2.092 252 R HA -0.066 4.276 4.340 0.003 0.000 0.231 252 R C 2.278 178.558 176.300 -0.033 0.000 1.119 252 R CA 1.109 57.166 56.100 -0.072 0.000 0.970 252 R CB -0.356 29.928 30.300 -0.025 0.000 0.864 252 R HN 0.349 nan 8.270 nan 0.000 0.440 253 L N 0.225 121.427 121.223 -0.035 0.000 2.275 253 L HA -0.169 4.173 4.340 0.003 0.000 0.215 253 L C 3.135 179.996 176.870 -0.015 0.000 1.119 253 L CA 1.327 56.157 54.840 -0.017 0.000 0.790 253 L CB -0.594 41.457 42.059 -0.013 0.000 0.919 253 L HN 0.253 nan 8.230 nan 0.000 0.443 254 R N 0.483 120.967 120.500 -0.027 0.000 2.055 254 R HA -0.033 4.309 4.340 0.003 0.000 0.226 254 R C 2.604 178.900 176.300 -0.007 0.000 1.135 254 R CA 1.554 57.644 56.100 -0.018 0.000 0.959 254 R CB -1.570 28.713 30.300 -0.028 0.000 0.854 254 R HN 0.378 nan 8.270 nan 0.000 0.431 255 R N 1.961 122.457 120.500 -0.008 0.000 2.103 255 R HA -0.104 4.238 4.340 0.003 0.000 0.242 255 R C 1.258 177.568 176.300 0.017 0.000 1.142 255 R CA 2.127 58.235 56.100 0.015 0.000 0.960 255 R CB -1.303 29.018 30.300 0.035 0.000 0.858 255 R HN 0.922 nan 8.270 nan 0.000 0.439 256 D N 0.000 120.408 120.400 0.013 0.000 6.856 256 D HA 0.000 4.642 4.640 0.003 0.000 0.175 256 D CA 0.000 54.008 54.000 0.014 0.000 0.868 256 D CB 0.000 40.811 40.800 0.018 0.000 0.688 256 D HN 0.000 nan 8.370 nan 0.000 0.683