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 2xvt_1_C DATA FIRST_RESID 58 DATA SEQUENCE VKNYETAVQF cWNHYKDQMD PIEKDWcDWA MISRPYSTLR DcLEHFAELF DATA SEQUENCE DLGFPNPLAE RIIFETHQIH FANcSLVQP 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.150 176.094 0.094 0.000 1.182 58 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 58 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 59 K N 1.444 121.868 120.400 0.039 0.000 2.155 59 K HA 0.083 4.404 4.320 0.000 0.000 0.203 59 K C 0.658 177.308 176.600 0.082 0.000 1.052 59 K CA 1.920 58.248 56.287 0.070 0.000 0.948 59 K CB -0.101 32.407 32.500 0.014 0.000 0.728 59 K HN 1.020 nan 8.250 nan 0.000 0.448 60 N N -3.209 115.391 118.700 -0.167 0.000 3.106 60 N HA 0.146 4.886 4.740 0.000 0.000 0.253 60 N C 0.120 175.024 175.510 -1.010 0.000 1.506 60 N CA -0.782 51.891 53.050 -0.629 0.000 0.876 60 N CB -0.112 38.200 38.487 -0.292 0.000 1.452 60 N HN -0.134 nan 8.380 nan 0.000 0.542 61 Y N 0.142 119.714 120.300 -1.215 0.000 2.200 61 Y HA 0.041 4.591 4.550 0.000 0.000 0.290 61 Y C 1.532 177.232 175.900 -0.333 0.000 1.137 61 Y CA 1.883 59.542 58.100 -0.736 0.000 1.163 61 Y CB -0.183 38.043 38.460 -0.390 0.000 0.988 61 Y HN 0.717 nan 8.280 nan 0.000 0.518 62 E N -1.080 118.933 120.200 -0.312 0.000 2.118 62 E HA -0.204 4.146 4.350 0.000 0.000 0.195 62 E C 2.125 178.575 176.600 -0.250 0.000 0.992 62 E CA 2.018 58.246 56.400 -0.286 0.000 0.804 62 E CB -0.287 29.314 29.700 -0.165 0.000 0.741 62 E HN 0.618 nan 8.360 nan 0.000 0.458 63 T N -1.182 113.240 114.554 -0.221 0.000 2.942 63 T HA 0.100 4.451 4.350 0.000 0.000 0.265 63 T C 2.085 176.679 174.700 -0.176 0.000 1.062 63 T CA 0.713 62.723 62.100 -0.150 0.000 1.139 63 T CB -0.052 68.752 68.868 -0.107 0.000 0.883 63 T HN 0.147 nan 8.240 nan 0.000 0.468 64 A N 1.394 124.029 122.820 -0.308 0.000 1.877 64 A HA 0.056 4.376 4.320 0.000 0.000 0.216 64 A C 2.606 180.050 177.584 -0.234 0.000 1.186 64 A CA 1.666 53.421 52.037 -0.469 0.000 0.620 64 A CB -1.186 17.431 19.000 -0.638 0.000 0.822 64 A HN 0.408 nan 8.150 nan 0.000 0.443 65 V N 0.106 119.841 119.914 -0.299 0.000 2.407 65 V HA -0.270 3.850 4.120 0.000 0.000 0.248 65 V C 2.740 178.844 176.094 0.017 0.000 1.055 65 V CA 2.038 64.226 62.300 -0.186 0.000 1.049 65 V CB -0.735 30.841 31.823 -0.411 0.000 0.662 65 V HN 0.542 nan 8.190 nan 0.000 0.455 66 Q N -0.918 118.887 119.800 0.008 0.000 2.084 66 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 66 Q C 2.132 178.256 176.000 0.207 0.000 0.978 66 Q CA 1.927 57.803 55.803 0.122 0.000 0.844 66 Q CB -0.551 28.227 28.738 0.067 0.000 0.898 66 Q HN 0.704 nan 8.270 nan 0.000 0.426 67 F N 0.789 120.748 119.950 0.014 0.000 2.095 67 F HA -0.271 4.256 4.527 0.000 0.000 0.298 67 F C 2.313 178.188 175.800 0.125 0.000 1.104 67 F CA 1.416 59.440 58.000 0.040 0.000 1.232 67 F CB -0.506 38.462 39.000 -0.052 0.000 0.987 67 F HN 0.044 nan 8.300 nan 0.000 0.475 68 c N 0.613 119.358 118.600 0.242 0.000 2.413 68 c HA -0.241 4.329 4.570 0.000 0.000 0.276 68 c C 2.698 176.895 174.090 0.179 0.000 1.236 68 c CA 1.141 57.589 56.329 0.197 0.000 1.735 68 c CB -1.864 40.823 42.510 0.295 0.000 2.031 68 c HN 0.827 nan 8.230 nan 0.000 0.474 69 W N 1.878 123.201 121.300 0.038 0.000 2.358 69 W HA -0.124 4.536 4.660 0.000 0.000 0.303 69 W C 1.962 178.536 176.519 0.093 0.000 1.208 69 W CA 1.417 58.809 57.345 0.078 0.000 1.274 69 W CB -0.557 28.930 29.460 0.044 0.000 1.138 69 W HN 0.372 nan 8.180 nan 0.000 0.515 70 N N -0.107 118.597 118.700 0.007 0.000 2.166 70 N HA -0.212 4.529 4.740 0.000 0.000 0.186 70 N C 1.460 176.861 175.510 -0.181 0.000 1.019 70 N CA 1.905 54.887 53.050 -0.114 0.000 0.856 70 N CB -1.056 37.422 38.487 -0.016 0.000 0.993 70 N HN 0.370 nan 8.380 nan 0.000 0.426 71 H N -0.602 118.302 119.070 -0.277 0.000 2.389 71 H HA -0.105 4.451 4.556 0.000 0.000 0.299 71 H C 1.988 177.218 175.328 -0.163 0.000 1.081 71 H CA 1.447 57.333 56.048 -0.271 0.000 1.345 71 H CB -0.275 29.253 29.762 -0.389 0.000 1.393 71 H HN 0.235 nan 8.280 nan 0.000 0.520 72 Y N 1.401 121.523 120.300 -0.297 0.000 2.163 72 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 72 Y C 2.108 177.719 175.900 -0.482 0.000 1.136 72 Y CA 1.608 59.491 58.100 -0.361 0.000 1.147 72 Y CB -0.105 38.175 38.460 -0.299 0.000 0.987 72 Y HN 0.027 nan 8.280 nan 0.000 0.509 73 K N 0.219 120.248 120.400 -0.618 0.000 2.103 73 K HA -0.182 4.138 4.320 0.000 0.000 0.207 73 K C 1.574 177.944 176.600 -0.384 0.000 1.048 73 K CA 1.644 57.577 56.287 -0.590 0.000 0.930 73 K CB -0.520 31.659 32.500 -0.535 0.000 0.716 73 K HN 0.434 nan 8.250 nan 0.000 0.444 74 D N 0.947 121.146 120.400 -0.335 0.000 2.178 74 D HA -0.121 4.519 4.640 0.000 0.000 0.201 74 D C 2.013 178.153 176.300 -0.267 0.000 0.980 74 D CA 0.980 54.826 54.000 -0.257 0.000 0.842 74 D CB 0.024 40.681 40.800 -0.238 0.000 0.948 74 D HN 0.329 nan 8.370 nan 0.000 0.472 75 Q N -0.758 118.827 119.800 -0.359 0.000 2.083 75 Q HA -0.006 4.335 4.340 0.000 0.000 0.198 75 Q C 2.042 177.883 176.000 -0.266 0.000 0.969 75 Q CA 0.755 56.377 55.803 -0.302 0.000 0.838 75 Q CB 0.088 28.634 28.738 -0.319 0.000 0.900 75 Q HN 0.232 nan 8.270 nan 0.000 0.436 76 M N 0.470 119.824 119.600 -0.409 0.000 2.216 76 M HA -0.081 4.399 4.480 0.000 0.000 0.264 76 M C 1.409 177.754 176.300 0.074 0.000 1.080 76 M CA 1.109 56.212 55.300 -0.329 0.000 1.153 76 M CB -0.766 31.232 32.600 -1.002 0.000 1.356 76 M HN 0.079 nan 8.290 nan 0.000 0.432 77 D N 0.709 121.100 120.400 -0.016 0.000 2.157 77 D HA -0.166 4.474 4.640 0.000 0.000 0.191 77 D C -0.679 175.648 176.300 0.045 0.000 1.004 77 D CA 1.634 55.695 54.000 0.102 0.000 0.854 77 D CB -1.703 39.095 40.800 -0.003 0.000 0.936 77 D HN 0.306 nan 8.370 nan 0.000 0.446 78 P HA 0.056 nan 4.420 nan 0.000 0.231 78 P C 1.099 178.327 177.300 -0.120 0.000 1.168 78 P CA 0.608 63.663 63.100 -0.074 0.000 0.779 78 P CB -0.144 31.511 31.700 -0.075 0.000 0.844 79 I N -4.253 116.256 120.570 -0.101 0.000 3.637 79 I HA 0.374 4.544 4.170 0.000 0.000 0.342 79 I C 1.191 177.026 176.117 -0.471 0.000 1.545 79 I CA -0.381 60.816 61.300 -0.171 0.000 1.126 79 I CB -0.150 37.812 38.000 -0.063 0.000 1.375 79 I HN -0.271 nan 8.210 nan 0.000 0.467 80 E N 2.906 122.588 120.200 -0.864 0.000 2.147 80 E HA -0.275 4.075 4.350 0.000 0.000 0.199 80 E C 1.990 177.984 176.600 -1.010 0.000 1.005 80 E CA 2.396 57.739 56.400 -1.762 0.000 0.810 80 E CB 0.125 29.100 29.700 -1.207 0.000 0.736 80 E HN 0.786 nan 8.360 nan 0.000 0.460 81 K N -0.279 119.798 120.400 -0.538 0.000 2.280 81 K HA -0.156 4.165 4.320 0.000 0.000 0.202 81 K C 0.656 177.120 176.600 -0.227 0.000 1.047 81 K CA 1.643 57.744 56.287 -0.309 0.000 0.942 81 K CB 0.210 32.584 32.500 -0.211 0.000 0.739 81 K HN 0.053 nan 8.250 nan 0.000 0.457 82 D N -0.689 119.582 120.400 -0.216 0.000 2.433 82 D HA 0.026 4.666 4.640 0.000 0.000 0.211 82 D C 0.850 177.156 176.300 0.010 0.000 1.114 82 D CA -0.136 53.808 54.000 -0.094 0.000 0.837 82 D CB 0.005 40.773 40.800 -0.054 0.000 0.984 82 D HN 0.240 nan 8.370 nan 0.000 0.505 83 W N 0.841 122.051 121.300 -0.151 0.000 2.364 83 W HA -0.114 4.547 4.660 0.000 0.000 0.281 83 W C 1.644 178.016 176.519 -0.245 0.000 1.219 83 W CA 0.065 57.329 57.345 -0.134 0.000 1.220 83 W CB -1.116 28.270 29.460 -0.123 0.000 1.127 83 W HN 0.101 nan 8.180 nan 0.000 0.556 84 c N -0.429 118.072 118.600 -0.165 0.000 2.754 84 c HA 0.071 4.641 4.570 0.000 0.000 0.276 84 c C 0.760 174.363 174.090 -0.811 0.000 1.264 84 c CA -0.502 55.450 56.329 -0.628 0.000 1.700 84 c CB -1.250 41.083 42.510 -0.296 0.000 1.885 84 c HN 0.034 nan 8.230 nan 0.000 0.607 85 D N -0.067 120.067 120.400 -0.445 0.000 2.483 85 D HA 0.068 4.708 4.640 0.000 0.000 0.220 85 D C 0.677 176.850 176.300 -0.210 0.000 1.173 85 D CA -0.444 53.395 54.000 -0.268 0.000 0.964 85 D CB -0.019 40.717 40.800 -0.106 0.000 1.046 85 D HN 0.523 nan 8.370 nan 0.000 0.517 86 W N 2.901 124.213 121.300 0.019 0.000 2.318 86 W HA -0.264 4.396 4.660 0.000 0.000 0.313 86 W C 2.435 178.937 176.519 -0.029 0.000 1.221 86 W CA 1.074 58.397 57.345 -0.037 0.000 1.266 86 W CB -0.346 29.083 29.460 -0.052 0.000 1.150 86 W HN 0.497 nan 8.180 nan 0.000 0.496 87 A N -0.181 122.761 122.820 0.204 0.000 1.898 87 A HA -0.202 4.118 4.320 0.000 0.000 0.216 87 A C 1.969 179.610 177.584 0.095 0.000 1.181 87 A CA 1.741 53.856 52.037 0.129 0.000 0.620 87 A CB -0.905 18.154 19.000 0.099 0.000 0.819 87 A HN 0.375 nan 8.150 nan 0.000 0.442 88 M N -1.202 118.439 119.600 0.069 0.000 2.086 88 M HA -0.100 4.380 4.480 0.000 0.000 0.261 88 M C 1.861 178.206 176.300 0.075 0.000 1.067 88 M CA 1.863 57.195 55.300 0.054 0.000 1.116 88 M CB -0.145 32.471 32.600 0.026 0.000 1.348 88 M HN 0.336 nan 8.290 nan 0.000 0.407 89 I N 0.463 121.081 120.570 0.080 0.000 3.111 89 I HA -0.155 4.016 4.170 0.000 0.000 0.272 89 I C 2.355 178.578 176.117 0.177 0.000 1.268 89 I CA 1.012 62.387 61.300 0.126 0.000 1.467 89 I CB -0.168 37.919 38.000 0.144 0.000 1.087 89 I HN 0.435 nan 8.210 nan 0.000 0.467 90 S N -0.059 115.729 115.700 0.146 0.000 2.442 90 S HA -0.160 4.311 4.470 0.000 0.000 0.236 90 S C 2.171 176.903 174.600 0.221 0.000 1.007 90 S CA 0.589 58.898 58.200 0.182 0.000 0.965 90 S CB -0.421 62.861 63.200 0.136 0.000 0.773 90 S HN 0.428 nan 8.310 nan 0.000 0.504 91 R N 1.844 122.444 120.500 0.167 0.000 2.075 91 R HA 0.006 4.346 4.340 0.000 0.000 0.230 91 R C -0.435 175.972 176.300 0.178 0.000 1.140 91 R CA 1.796 57.983 56.100 0.144 0.000 0.928 91 R CB -1.659 28.700 30.300 0.098 0.000 0.834 91 R HN 0.438 nan 8.270 nan 0.000 0.429 92 P HA -0.198 nan 4.420 nan 0.000 0.218 92 P C 1.070 178.618 177.300 0.413 0.000 1.148 92 P CA 1.347 64.597 63.100 0.250 0.000 0.822 92 P CB -0.161 31.625 31.700 0.143 0.000 0.784 93 Y N 1.292 121.783 120.300 0.318 0.000 2.200 93 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 93 Y C 2.492 178.454 175.900 0.105 0.000 1.137 93 Y CA 1.747 59.985 58.100 0.229 0.000 1.163 93 Y CB -0.656 37.950 38.460 0.244 0.000 0.988 93 Y HN -0.126 nan 8.280 nan 0.000 0.518 94 S N -0.672 115.121 115.700 0.154 0.000 2.382 94 S HA -0.185 4.285 4.470 0.000 0.000 0.228 94 S C 1.889 176.479 174.600 -0.017 0.000 1.027 94 S CA 1.732 59.955 58.200 0.039 0.000 0.991 94 S CB -0.555 62.703 63.200 0.098 0.000 0.823 94 S HN 0.563 nan 8.310 nan 0.000 0.469 95 T N 2.486 117.067 114.554 0.045 0.000 2.821 95 T HA -0.008 4.342 4.350 0.000 0.000 0.267 95 T C 1.750 176.465 174.700 0.025 0.000 1.046 95 T CA 0.922 63.055 62.100 0.055 0.000 1.139 95 T CB -0.351 68.597 68.868 0.134 0.000 0.871 95 T HN 0.217 nan 8.240 nan 0.000 0.454 96 L N 1.293 122.495 121.223 -0.035 0.000 2.017 96 L HA 0.018 4.358 4.340 0.000 0.000 0.208 96 L C 2.446 179.236 176.870 -0.133 0.000 1.073 96 L CA 1.709 56.474 54.840 -0.126 0.000 0.745 96 L CB -0.415 41.365 42.059 -0.465 0.000 0.894 96 L HN 0.032 nan 8.230 nan 0.000 0.432 97 R N -0.368 119.984 120.500 -0.246 0.000 2.081 97 R HA -0.149 4.191 4.340 0.000 0.000 0.235 97 R C 1.916 178.116 176.300 -0.168 0.000 1.131 97 R CA 1.544 57.543 56.100 -0.169 0.000 0.960 97 R CB -0.569 29.612 30.300 -0.198 0.000 0.856 97 R HN 0.443 nan 8.270 nan 0.000 0.436 98 D N 0.096 120.416 120.400 -0.134 0.000 2.144 98 D HA -0.169 4.471 4.640 0.000 0.000 0.199 98 D C 1.872 178.122 176.300 -0.082 0.000 0.984 98 D CA 0.845 54.765 54.000 -0.132 0.000 0.834 98 D CB -0.455 40.294 40.800 -0.085 0.000 0.955 98 D HN 0.218 nan 8.370 nan 0.000 0.465 99 c N 0.212 118.816 118.600 0.008 0.000 2.476 99 c HA -0.008 4.562 4.570 0.000 0.000 0.278 99 c C 2.780 177.047 174.090 0.294 0.000 1.274 99 c CA 0.204 56.629 56.329 0.160 0.000 1.713 99 c CB -1.187 41.470 42.510 0.244 0.000 2.039 99 c HN 0.276 nan 8.230 nan 0.000 0.484 100 L N 0.671 122.018 121.223 0.207 0.000 2.042 100 L HA -0.162 4.179 4.340 0.000 0.000 0.210 100 L C 2.677 179.679 176.870 0.219 0.000 1.076 100 L CA 2.284 57.312 54.840 0.313 0.000 0.749 100 L CB -0.890 41.364 42.059 0.326 0.000 0.893 100 L HN 0.515 nan 8.230 nan 0.000 0.432 101 E N -0.340 119.666 120.200 -0.323 0.000 2.046 101 E HA -0.285 4.065 4.350 0.000 0.000 0.190 101 E C 2.173 178.654 176.600 -0.198 0.000 0.982 101 E CA 1.253 57.243 56.400 -0.684 0.000 0.800 101 E CB -0.034 28.944 29.700 -1.203 0.000 0.756 101 E HN 0.520 nan 8.360 nan 0.000 0.449 102 H N -0.853 118.080 119.070 -0.227 0.000 2.319 102 H HA -0.162 4.395 4.556 0.000 0.000 0.299 102 H C 1.541 176.727 175.328 -0.237 0.000 1.092 102 H CA 2.328 58.211 56.048 -0.275 0.000 1.302 102 H CB -0.227 29.295 29.762 -0.400 0.000 1.373 102 H HN 0.185 nan 8.280 nan 0.000 0.497 103 F N 0.109 120.142 119.950 0.139 0.000 2.367 103 F HA 0.131 4.658 4.527 0.000 0.000 0.298 103 F C 2.664 178.606 175.800 0.237 0.000 1.094 103 F CA 0.795 58.943 58.000 0.246 0.000 1.409 103 F CB -0.731 38.589 39.000 0.535 0.000 1.064 103 F HN 0.361 nan 8.300 nan 0.000 0.528 104 A N 0.121 123.089 122.820 0.246 0.000 1.902 104 A HA -0.194 4.126 4.320 0.000 0.000 0.217 104 A C 2.130 179.663 177.584 -0.085 0.000 1.181 104 A CA 1.789 53.735 52.037 -0.151 0.000 0.623 104 A CB -0.708 18.303 19.000 0.018 0.000 0.818 104 A HN 0.406 nan 8.150 nan 0.000 0.443 105 E N -0.801 119.344 120.200 -0.093 0.000 2.106 105 E HA -0.152 4.198 4.350 0.000 0.000 0.192 105 E C 1.898 178.385 176.600 -0.187 0.000 0.984 105 E CA 1.009 57.330 56.400 -0.132 0.000 0.806 105 E CB -0.219 29.384 29.700 -0.161 0.000 0.750 105 E HN 0.482 nan 8.360 nan 0.000 0.458 106 L N -0.064 120.996 121.223 -0.272 0.000 2.046 106 L HA -0.128 4.212 4.340 0.000 0.000 0.208 106 L C 1.407 178.030 176.870 -0.412 0.000 1.077 106 L CA 1.651 56.262 54.840 -0.381 0.000 0.747 106 L CB -0.138 41.633 42.059 -0.481 0.000 0.896 106 L HN 0.024 nan 8.230 nan 0.000 0.432 107 F N 0.005 119.923 119.950 -0.054 0.000 2.692 107 F HA 0.145 4.672 4.527 0.000 0.000 0.303 107 F C 0.565 176.311 175.800 -0.090 0.000 1.114 107 F CA -0.319 57.648 58.000 -0.053 0.000 1.361 107 F CB -0.517 38.465 39.000 -0.029 0.000 1.063 107 F HN 0.061 nan 8.300 nan 0.000 0.550 108 D N 1.229 121.625 120.400 -0.007 0.000 2.708 108 D HA -0.205 4.435 4.640 0.000 0.000 0.236 108 D C -0.251 176.034 176.300 -0.024 0.000 1.146 108 D CA 0.734 54.720 54.000 -0.023 0.000 0.662 108 D CB -1.314 39.475 40.800 -0.018 0.000 1.059 108 D HN 0.257 nan 8.370 nan 0.000 0.428 109 L N -0.604 120.582 121.223 -0.061 0.000 2.358 109 L HA 0.654 4.994 4.340 0.000 0.000 0.268 109 L C 1.726 178.565 176.870 -0.050 0.000 1.032 109 L CA -0.832 53.958 54.840 -0.084 0.000 0.805 109 L CB 1.206 43.143 42.059 -0.202 0.000 1.253 109 L HN 0.034 nan 8.230 nan 0.000 0.452 110 G N -0.186 108.598 108.800 -0.028 0.000 2.667 110 G HA2 0.300 4.260 3.960 0.000 0.000 0.250 110 G HA3 0.300 4.260 3.960 0.000 0.000 0.250 110 G C -1.425 173.520 174.900 0.075 0.000 1.212 110 G CA -0.027 45.081 45.100 0.012 0.000 0.874 110 G HN 0.367 nan 8.290 nan 0.000 0.561 111 F N 1.579 121.511 119.950 -0.030 0.000 2.529 111 F HA 0.542 5.069 4.527 0.000 0.000 0.320 111 F C -1.726 174.075 175.800 0.001 0.000 1.118 111 F CA -2.030 55.966 58.000 -0.008 0.000 0.915 111 F CB 1.666 40.668 39.000 0.003 0.000 1.161 111 F HN 0.375 nan 8.300 nan 0.000 0.445 112 P HA 0.289 nan 4.420 nan 0.000 0.272 112 P C -1.743 175.301 177.300 -0.427 0.000 1.240 112 P CA -0.257 62.169 63.100 -1.122 0.000 0.791 112 P CB 0.673 31.907 31.700 -0.776 0.000 0.978 113 N N -1.195 117.332 118.700 -0.287 0.000 2.455 113 N HA 0.390 5.130 4.740 0.000 0.000 0.278 113 N C -2.653 172.814 175.510 -0.073 0.000 1.291 113 N CA -1.846 51.146 53.050 -0.096 0.000 0.780 113 N CB 0.606 39.095 38.487 0.003 0.000 1.520 113 N HN -0.051 nan 8.380 nan 0.000 0.486 114 P HA -0.127 nan 4.420 nan 0.000 0.216 114 P C 1.296 178.568 177.300 -0.046 0.000 1.150 114 P CA 0.597 63.673 63.100 -0.040 0.000 0.837 114 P CB 0.188 31.884 31.700 -0.006 0.000 0.786 115 L N -0.162 121.071 121.223 0.016 0.000 2.005 115 L HA -0.040 4.300 4.340 0.000 0.000 0.207 115 L C 2.247 179.090 176.870 -0.045 0.000 1.072 115 L CA 2.045 56.878 54.840 -0.011 0.000 0.744 115 L CB -1.703 40.369 42.059 0.022 0.000 0.895 115 L HN -0.118 nan 8.230 nan 0.000 0.433 116 A N -0.559 122.297 122.820 0.060 0.000 1.903 116 A HA -0.308 4.012 4.320 0.000 0.000 0.219 116 A C 2.183 179.693 177.584 -0.122 0.000 1.191 116 A CA 2.254 54.325 52.037 0.056 0.000 0.638 116 A CB -0.830 18.310 19.000 0.234 0.000 0.823 116 A HN 0.647 nan 8.150 nan 0.000 0.451 117 E N -1.006 119.047 120.200 -0.246 0.000 2.110 117 E HA -0.176 4.174 4.350 0.000 0.000 0.193 117 E C 2.282 178.453 176.600 -0.716 0.000 0.988 117 E CA 0.785 56.864 56.400 -0.535 0.000 0.804 117 E CB -0.133 29.257 29.700 -0.517 0.000 0.745 117 E HN 0.370 nan 8.360 nan 0.000 0.458 118 R N 0.504 120.792 120.500 -0.354 0.000 2.120 118 R HA -0.113 4.227 4.340 0.000 0.000 0.234 118 R C 2.191 178.369 176.300 -0.203 0.000 1.123 118 R CA 0.790 56.771 56.100 -0.198 0.000 0.975 118 R CB -0.411 29.824 30.300 -0.107 0.000 0.866 118 R HN 0.257 nan 8.270 nan 0.000 0.446 119 I N 0.998 121.430 120.570 -0.229 0.000 2.202 119 I HA -0.223 3.947 4.170 0.000 0.000 0.242 119 I C 2.343 178.429 176.117 -0.050 0.000 1.091 119 I CA 0.890 62.051 61.300 -0.232 0.000 1.368 119 I CB -0.871 37.031 38.000 -0.163 0.000 1.058 119 I HN -0.043 nan 8.210 nan 0.000 0.410 120 I N 1.232 121.786 120.570 -0.028 0.000 2.113 120 I HA -0.328 3.842 4.170 0.000 0.000 0.242 120 I C 2.664 178.979 176.117 0.330 0.000 1.064 120 I CA 1.814 63.211 61.300 0.160 0.000 1.320 120 I CB -1.780 36.250 38.000 0.049 0.000 1.028 120 I HN 0.070 nan 8.210 nan 0.000 0.406 121 F N 1.096 121.153 119.950 0.178 0.000 2.161 121 F HA -0.201 4.326 4.527 0.000 0.000 0.300 121 F C 2.678 178.564 175.800 0.144 0.000 1.089 121 F CA 1.478 59.570 58.000 0.153 0.000 1.282 121 F CB -1.339 37.696 39.000 0.059 0.000 1.010 121 F HN 0.185 nan 8.300 nan 0.000 0.485 122 E N -0.113 120.207 120.200 0.201 0.000 2.072 122 E HA -0.170 4.180 4.350 0.000 0.000 0.191 122 E C 2.355 179.062 176.600 0.177 0.000 0.985 122 E CA 1.791 58.239 56.400 0.078 0.000 0.801 122 E CB -0.495 29.083 29.700 -0.204 0.000 0.750 122 E HN 0.196 nan 8.360 nan 0.000 0.452 123 T N -0.828 113.934 114.554 0.345 0.000 2.867 123 T HA -0.154 4.196 4.350 0.000 0.000 0.268 123 T C 1.589 176.363 174.700 0.123 0.000 1.057 123 T CA 1.259 63.599 62.100 0.399 0.000 1.136 123 T CB -0.318 68.975 68.868 0.708 0.000 0.874 123 T HN 0.308 nan 8.240 nan 0.000 0.466 124 H N 0.585 119.864 119.070 0.349 0.000 2.353 124 H HA -0.031 4.525 4.556 0.000 0.000 0.300 124 H C 2.380 177.819 175.328 0.185 0.000 1.090 124 H CA 1.838 58.106 56.048 0.367 0.000 1.327 124 H CB -0.162 29.825 29.762 0.375 0.000 1.383 124 H HN 0.540 nan 8.280 nan 0.000 0.508 125 Q N 0.735 120.667 119.800 0.220 0.000 2.046 125 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 125 Q C 2.430 178.424 176.000 -0.009 0.000 0.975 125 Q CA 1.810 57.675 55.803 0.104 0.000 0.836 125 Q CB 0.035 28.821 28.738 0.079 0.000 0.896 125 Q HN 0.603 nan 8.270 nan 0.000 0.428 126 I N -3.567 116.904 120.570 -0.166 0.000 3.035 126 I HA -0.009 4.161 4.170 0.000 0.000 0.271 126 I C 1.039 176.842 176.117 -0.524 0.000 1.190 126 I CA 0.872 61.970 61.300 -0.337 0.000 1.472 126 I CB -0.158 37.591 38.000 -0.418 0.000 1.116 126 I HN 0.141 nan 8.210 nan 0.000 0.443 127 H N -0.321 118.454 119.070 -0.492 0.000 2.481 127 H HA 0.276 4.833 4.556 0.000 0.000 0.291 127 H C 0.978 176.024 175.328 -0.470 0.000 1.009 127 H CA 0.800 56.296 56.048 -0.919 0.000 1.282 127 H CB 0.329 29.017 29.762 -1.790 0.000 1.457 127 H HN 0.219 nan 8.280 nan 0.000 0.525 128 F N -0.107 119.930 119.950 0.145 0.000 2.704 128 F HA 0.401 4.929 4.527 0.000 0.000 0.304 128 F C 2.141 178.129 175.800 0.314 0.000 1.094 128 F CA 0.297 58.443 58.000 0.243 0.000 1.275 128 F CB -0.065 39.099 39.000 0.273 0.000 1.073 128 F HN 0.132 nan 8.300 nan 0.000 0.586 129 A N 0.469 123.509 122.820 0.368 0.000 1.940 129 A HA -0.165 4.156 4.320 0.000 0.000 0.219 129 A C 1.851 179.585 177.584 0.250 0.000 1.176 129 A CA 1.892 54.105 52.037 0.294 0.000 0.631 129 A CB -0.477 18.638 19.000 0.192 0.000 0.814 129 A HN 0.316 nan 8.150 nan 0.000 0.446 130 N N -1.155 117.686 118.700 0.235 0.000 2.203 130 N HA 0.106 4.846 4.740 0.000 0.000 0.207 130 N C -0.466 175.170 175.510 0.211 0.000 1.130 130 N CA -0.015 53.149 53.050 0.191 0.000 0.861 130 N CB -0.101 38.472 38.487 0.144 0.000 1.005 130 N HN 0.330 nan 8.380 nan 0.000 0.507 131 c N 1.284 120.058 118.600 0.291 0.000 2.662 131 c HA 0.125 4.695 4.570 0.000 0.000 0.420 131 c C 1.561 175.861 174.090 0.350 0.000 1.314 131 c CA -0.448 56.061 56.329 0.301 0.000 1.963 131 c CB -0.056 42.663 42.510 0.348 0.000 2.686 131 c HN 0.275 nan 8.230 nan 0.000 0.609 132 S N 1.585 117.446 115.700 0.269 0.000 2.568 132 S HA 0.148 4.618 4.470 0.000 0.000 0.282 132 S C 0.946 175.812 174.600 0.442 0.000 1.338 132 S CA -0.447 57.911 58.200 0.262 0.000 1.045 132 S CB 0.243 63.549 63.200 0.177 0.000 0.873 132 S HN 0.594 nan 8.310 nan 0.000 0.516 133 L N 3.700 125.101 121.223 0.296 0.000 2.478 133 L HA 0.205 4.546 4.340 0.000 0.000 0.223 133 L C -0.301 176.717 176.870 0.246 0.000 1.140 133 L CA 0.094 55.059 54.840 0.208 0.000 0.842 133 L CB -0.010 42.050 42.059 0.003 0.000 0.953 133 L HN 0.356 nan 8.230 nan 0.000 0.452 134 V N -0.546 119.521 119.914 0.254 0.000 2.733 134 V HA 0.222 4.342 4.120 0.000 0.000 0.306 134 V C -0.388 175.810 176.094 0.173 0.000 1.084 134 V CA -0.883 61.535 62.300 0.198 0.000 0.905 134 V CB 2.050 33.937 31.823 0.107 0.000 1.010 134 V HN 0.079 nan 8.190 nan 0.000 0.424 135 Q N 4.203 124.096 119.800 0.155 0.000 2.354 135 Q HA 0.403 4.744 4.340 0.000 0.000 0.244 135 Q C -1.832 174.206 176.000 0.063 0.000 0.969 135 Q CA -1.246 54.610 55.803 0.089 0.000 0.885 135 Q CB 0.833 29.607 28.738 0.059 0.000 1.241 135 Q HN 0.610 nan 8.270 nan 0.000 0.461 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.119 63.100 0.031 0.000 0.800 136 P CB 0.000 31.713 31.700 0.022 0.000 0.726