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 1hyr_1_A DATA FIRST_RESID 93 DATA SEQUENCE ESYcGPcPKN WIcYKNNcYQ FFDESKNWYE SQAScMSQNA SLLKVYSKED DATA SEQUENCE QDLLKLVKSY HWMGLVHIPT NGSWQWEDGS ILSPNLLTII EMQKGDcALY DATA SEQUENCE ASSFKGYIEN cSTPNTYIcM QRTV 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 93 E HA 0.000 nan 4.350 nan 0.000 0.291 93 E C 0.000 176.604 176.600 0.007 0.000 1.382 93 E CA 0.000 56.419 56.400 0.032 0.000 0.976 93 E CB 0.000 29.745 29.700 0.076 0.000 0.812 94 S N -0.355 115.345 115.700 -0.001 0.000 2.562 94 S HA 0.113 4.585 4.470 0.002 0.000 0.221 94 S C -0.435 173.964 174.600 -0.335 0.000 0.975 94 S CA 0.568 58.679 58.200 -0.147 0.000 0.918 94 S CB -0.060 63.036 63.200 -0.174 0.000 0.772 94 S HN 0.209 nan 8.310 nan 0.000 0.531 95 Y N -0.271 120.033 120.300 0.007 0.000 2.409 95 Y HA 0.445 4.996 4.550 0.002 0.000 0.343 95 Y C -0.072 175.834 175.900 0.009 0.000 0.973 95 Y CA -1.363 56.743 58.100 0.010 0.000 1.064 95 Y CB 0.994 39.457 38.460 0.006 0.000 1.207 95 Y HN -0.063 nan 8.280 nan 0.000 0.452 96 c N 3.811 122.513 118.600 0.170 0.000 2.307 96 c HA 0.715 5.286 4.570 0.002 0.000 0.340 96 c C 1.186 175.338 174.090 0.105 0.000 1.275 96 c CA -0.332 56.063 56.329 0.109 0.000 1.811 96 c CB -1.293 41.276 42.510 0.098 0.000 2.372 96 c HN 1.069 nan 8.230 nan 0.000 0.531 97 G N 6.818 115.658 108.800 0.067 0.000 3.850 97 G HA2 0.002 3.963 3.960 0.002 0.000 0.261 97 G HA3 0.002 3.963 3.960 0.002 0.000 0.261 97 G C -2.543 172.372 174.900 0.025 0.000 1.287 97 G CA -0.496 44.626 45.100 0.037 0.000 0.878 97 G HN 0.710 nan 8.290 nan 0.000 0.610 98 P HA 0.305 nan 4.420 nan 0.000 0.266 98 P C -0.393 176.877 177.300 -0.050 0.000 1.215 98 P CA 0.086 63.167 63.100 -0.032 0.000 0.763 98 P CB 0.499 32.169 31.700 -0.049 0.000 0.806 99 c N 4.943 123.508 118.600 -0.058 0.000 3.086 99 c HA 0.443 5.015 4.570 0.002 0.000 0.311 99 c C -2.303 171.674 174.090 -0.187 0.000 1.260 99 c CA -1.322 54.944 56.329 -0.105 0.000 1.426 99 c CB 1.518 44.038 42.510 0.017 0.000 1.826 99 c HN 0.457 nan 8.230 nan 0.000 0.474 100 P HA 0.106 nan 4.420 nan 0.000 0.266 100 P C -0.590 176.565 177.300 -0.241 0.000 1.195 100 P CA 0.193 62.972 63.100 -0.536 0.000 0.768 100 P CB 0.377 31.276 31.700 -1.335 0.000 0.838 101 K N 2.911 123.248 120.400 -0.104 0.000 2.491 101 K HA -0.081 4.241 4.320 0.002 0.000 0.279 101 K C 0.425 177.113 176.600 0.147 0.000 1.026 101 K CA 0.675 56.977 56.287 0.026 0.000 1.070 101 K CB -0.555 31.961 32.500 0.026 0.000 0.887 101 K HN 0.508 nan 8.250 nan 0.000 0.481 102 N N 0.651 119.452 118.700 0.168 0.000 2.818 102 N HA -0.180 4.562 4.740 0.002 0.000 0.250 102 N C -0.953 174.752 175.510 0.325 0.000 1.108 102 N CA 0.225 53.398 53.050 0.205 0.000 0.745 102 N CB -0.522 38.060 38.487 0.160 0.000 1.104 102 N HN 0.464 nan 8.380 nan 0.000 0.557 103 W N 0.932 122.253 121.300 0.035 0.000 2.390 103 W HA 0.580 5.242 4.660 0.002 0.000 0.362 103 W C 0.763 177.323 176.519 0.069 0.000 1.206 103 W CA -0.395 56.976 57.345 0.043 0.000 1.355 103 W CB 0.394 29.880 29.460 0.044 0.000 1.278 103 W HN -0.093 nan 8.180 nan 0.000 0.653 104 I N 2.851 123.585 120.570 0.273 0.000 2.371 104 I HA 0.097 4.269 4.170 0.002 0.000 0.290 104 I C -0.257 176.057 176.117 0.329 0.000 1.028 104 I CA -0.244 61.202 61.300 0.243 0.000 1.345 104 I CB 0.448 38.576 38.000 0.214 0.000 1.407 104 I HN 0.066 nan 8.210 nan 0.000 0.501 105 c N 7.995 126.761 118.600 0.278 0.000 2.322 105 c HA 0.541 5.112 4.570 0.002 0.000 0.324 105 c C -0.880 173.415 174.090 0.342 0.000 1.284 105 c CA -0.377 56.118 56.329 0.277 0.000 1.606 105 c CB 0.299 42.925 42.510 0.192 0.000 2.251 105 c HN 0.686 nan 8.230 nan 0.000 0.502 106 Y N 4.684 125.110 120.300 0.211 0.000 2.332 106 Y HA 0.403 4.954 4.550 0.002 0.000 0.325 106 Y C 0.329 176.331 175.900 0.170 0.000 1.054 106 Y CA -0.729 57.481 58.100 0.182 0.000 1.119 106 Y CB 0.724 39.307 38.460 0.206 0.000 1.168 106 Y HN 0.857 nan 8.280 nan 0.000 0.439 107 K N 5.587 125.794 120.400 -0.321 0.000 3.148 107 K HA -0.322 3.999 4.320 0.002 0.000 0.267 107 K C 0.087 176.664 176.600 -0.040 0.000 0.996 107 K CA 1.032 57.165 56.287 -0.257 0.000 0.737 107 K CB -1.061 31.199 32.500 -0.400 0.000 1.308 107 K HN 0.957 nan 8.250 nan 0.000 0.470 108 N N -1.900 116.804 118.700 0.007 0.000 2.936 108 N HA -0.178 4.563 4.740 0.002 0.000 0.236 108 N C -0.535 174.993 175.510 0.031 0.000 0.930 108 N CA 1.296 54.363 53.050 0.028 0.000 0.966 108 N CB -0.747 37.748 38.487 0.013 0.000 1.090 108 N HN 0.463 nan 8.380 nan 0.000 0.592 109 N N 0.286 119.022 118.700 0.059 0.000 2.417 109 N HA 0.459 5.200 4.740 0.002 0.000 0.300 109 N C -0.269 175.196 175.510 -0.075 0.000 1.102 109 N CA -0.096 52.931 53.050 -0.037 0.000 0.886 109 N CB 1.520 39.982 38.487 -0.041 0.000 1.203 109 N HN 0.123 nan 8.380 nan 0.000 0.496 110 c N 1.778 120.269 118.600 -0.181 0.000 2.382 110 c HA 0.653 5.225 4.570 0.002 0.000 0.327 110 c C -0.587 173.454 174.090 -0.081 0.000 1.250 110 c CA -0.942 55.417 56.329 0.050 0.000 1.707 110 c CB -1.016 41.639 42.510 0.240 0.000 2.272 110 c HN 0.596 nan 8.230 nan 0.000 0.506 111 Y N 0.635 121.075 120.300 0.234 0.000 2.605 111 Y HA 0.733 5.284 4.550 0.002 0.000 0.343 111 Y C 0.005 175.606 175.900 -0.498 0.000 1.036 111 Y CA -0.728 57.307 58.100 -0.109 0.000 1.065 111 Y CB 1.484 39.857 38.460 -0.146 0.000 1.288 111 Y HN 0.571 nan 8.280 nan 0.000 0.481 112 Q N 0.847 120.228 119.800 -0.698 0.000 2.386 112 Q HA 0.520 4.861 4.340 0.002 0.000 0.274 112 Q C -2.330 173.115 176.000 -0.924 0.000 1.011 112 Q CA -0.725 54.496 55.803 -0.969 0.000 0.867 112 Q CB 1.400 29.019 28.738 -1.866 0.000 1.409 112 Q HN 0.493 nan 8.270 nan 0.000 0.395 113 F N 2.872 122.320 119.950 -0.836 0.000 2.469 113 F HA 0.644 5.172 4.527 0.001 0.000 0.332 113 F C -0.502 174.725 175.800 -0.955 0.000 1.103 113 F CA -0.558 57.027 58.000 -0.691 0.000 0.979 113 F CB 1.130 39.835 39.000 -0.491 0.000 1.137 113 F HN 0.376 nan 8.300 nan 0.000 0.463 114 F N 2.259 121.973 119.950 -0.392 0.000 2.427 114 F HA 0.312 4.840 4.527 0.002 0.000 0.348 114 F C 1.122 176.799 175.800 -0.205 0.000 1.125 114 F CA -0.781 56.984 58.000 -0.393 0.000 0.989 114 F CB 1.103 39.632 39.000 -0.786 0.000 1.165 114 F HN 0.475 nan 8.300 nan 0.000 0.442 115 D N 1.389 121.819 120.400 0.049 0.000 2.178 115 D HA -0.135 4.507 4.640 0.002 0.000 0.201 115 D C 0.583 176.963 176.300 0.134 0.000 0.980 115 D CA 0.957 55.003 54.000 0.077 0.000 0.842 115 D CB 0.084 40.910 40.800 0.043 0.000 0.948 115 D HN 0.685 nan 8.370 nan 0.000 0.472 116 E N 1.389 121.701 120.200 0.187 0.000 2.341 116 E HA 0.128 4.479 4.350 0.002 0.000 0.256 116 E C -0.410 176.364 176.600 0.290 0.000 1.125 116 E CA -0.009 56.523 56.400 0.219 0.000 0.939 116 E CB 0.297 30.138 29.700 0.236 0.000 0.991 116 E HN -0.249 nan 8.360 nan 0.000 0.458 117 S N 3.542 119.375 115.700 0.222 0.000 2.537 117 S HA 0.096 4.568 4.470 0.002 0.000 0.286 117 S C -0.205 174.552 174.600 0.261 0.000 1.299 117 S CA -0.062 58.284 58.200 0.243 0.000 1.067 117 S CB 0.403 63.700 63.200 0.162 0.000 0.864 117 S HN 0.438 nan 8.310 nan 0.000 0.494 118 K N 1.827 122.427 120.400 0.333 0.000 2.555 118 K HA 0.266 4.587 4.320 0.002 0.000 0.279 118 K C -0.802 176.024 176.600 0.377 0.000 0.986 118 K CA -1.065 55.376 56.287 0.256 0.000 0.880 118 K CB 1.163 33.734 32.500 0.119 0.000 1.474 118 K HN 0.702 nan 8.250 nan 0.000 0.433 119 N N -0.146 118.696 118.700 0.237 0.000 2.381 119 N HA 0.002 4.743 4.740 0.002 0.000 0.254 119 N C 0.546 175.924 175.510 -0.220 0.000 1.264 119 N CA -0.351 52.836 53.050 0.228 0.000 0.942 119 N CB 0.773 39.363 38.487 0.173 0.000 1.190 119 N HN 0.695 nan 8.380 nan 0.000 0.495 120 W N 0.794 121.514 121.300 -0.966 0.000 2.298 120 W HA -0.244 4.417 4.660 0.002 0.000 0.328 120 W C 1.902 177.967 176.519 -0.757 0.000 1.259 120 W CA 1.751 58.228 57.345 -1.447 0.000 1.251 120 W CB -0.703 27.788 29.460 -1.615 0.000 1.161 120 W HN 0.640 nan 8.180 nan 0.000 0.466 121 Y N -0.115 120.157 120.300 -0.046 0.000 2.069 121 Y HA -0.359 4.192 4.550 0.003 0.000 0.278 121 Y C 2.530 178.279 175.900 -0.253 0.000 1.175 121 Y CA 1.958 60.014 58.100 -0.074 0.000 1.134 121 Y CB -1.323 37.165 38.460 0.047 0.000 0.965 121 Y HN 0.094 nan 8.280 nan 0.000 0.498 122 E N -0.011 120.161 120.200 -0.046 0.000 2.265 122 E HA -0.160 4.192 4.350 0.002 0.000 0.196 122 E C 1.991 178.386 176.600 -0.341 0.000 0.996 122 E CA 1.101 57.426 56.400 -0.125 0.000 0.832 122 E CB -0.027 29.650 29.700 -0.039 0.000 0.756 122 E HN 0.384 nan 8.360 nan 0.000 0.491 123 S N 0.229 115.601 115.700 -0.546 0.000 2.371 123 S HA -0.143 4.328 4.470 0.002 0.000 0.221 123 S C 1.808 175.924 174.600 -0.808 0.000 1.036 123 S CA 0.704 58.347 58.200 -0.928 0.000 0.965 123 S CB -0.189 62.458 63.200 -0.922 0.000 0.845 123 S HN 0.335 nan 8.310 nan 0.000 0.475 124 Q N 1.143 120.436 119.800 -0.845 0.000 2.133 124 Q HA -0.232 4.110 4.340 0.002 0.000 0.208 124 Q C 2.099 177.861 176.000 -0.396 0.000 0.991 124 Q CA 1.728 57.096 55.803 -0.726 0.000 0.867 124 Q CB -0.334 27.875 28.738 -0.882 0.000 0.911 124 Q HN 0.544 nan 8.270 nan 0.000 0.417 125 A N 0.136 122.760 122.820 -0.327 0.000 1.855 125 A HA -0.169 4.152 4.320 0.002 0.000 0.215 125 A C 2.266 179.728 177.584 -0.204 0.000 1.191 125 A CA 1.727 53.643 52.037 -0.202 0.000 0.613 125 A CB -0.827 18.084 19.000 -0.149 0.000 0.829 125 A HN 0.474 nan 8.150 nan 0.000 0.442 126 S N -0.654 114.867 115.700 -0.297 0.000 2.380 126 S HA -0.275 4.197 4.470 0.002 0.000 0.229 126 S C 1.940 176.428 174.600 -0.187 0.000 1.043 126 S CA 1.611 59.643 58.200 -0.280 0.000 1.038 126 S CB -0.876 62.046 63.200 -0.465 0.000 0.872 126 S HN 0.718 nan 8.310 nan 0.000 0.456 127 c N 1.304 119.803 118.600 -0.169 0.000 2.473 127 c HA 0.030 4.601 4.570 0.002 0.000 0.279 127 c C 2.685 176.781 174.090 0.010 0.000 1.250 127 c CA 0.637 56.959 56.329 -0.011 0.000 1.713 127 c CB -1.265 41.240 42.510 -0.009 0.000 2.066 127 c HN 0.580 nan 8.230 nan 0.000 0.474 128 M N 0.922 120.494 119.600 -0.047 0.000 2.195 128 M HA -0.183 4.299 4.480 0.002 0.000 0.260 128 M C 2.408 178.698 176.300 -0.018 0.000 1.066 128 M CA 1.841 57.123 55.300 -0.030 0.000 1.089 128 M CB -0.644 31.927 32.600 -0.048 0.000 1.377 128 M HN 0.520 nan 8.290 nan 0.000 0.411 129 S N 0.287 115.970 115.700 -0.028 0.000 2.420 129 S HA -0.191 4.281 4.470 0.002 0.000 0.237 129 S C 1.327 175.938 174.600 0.018 0.000 1.023 129 S CA 1.379 59.572 58.200 -0.012 0.000 0.991 129 S CB -0.112 63.073 63.200 -0.024 0.000 0.792 129 S HN 0.613 nan 8.310 nan 0.000 0.488 130 Q N 0.969 120.799 119.800 0.050 0.000 2.211 130 Q HA 0.311 4.653 4.340 0.002 0.000 0.301 130 Q C -0.345 175.660 176.000 0.008 0.000 0.884 130 Q CA -0.392 55.451 55.803 0.068 0.000 1.115 130 Q CB 0.239 29.111 28.738 0.223 0.000 1.217 130 Q HN 0.418 nan 8.270 nan 0.000 0.451 131 N N 1.112 119.808 118.700 -0.007 0.000 2.669 131 N HA -0.241 4.500 4.740 0.002 0.000 0.266 131 N C -1.367 174.130 175.510 -0.023 0.000 1.024 131 N CA 1.012 54.044 53.050 -0.030 0.000 0.766 131 N CB -0.549 37.901 38.487 -0.061 0.000 0.898 131 N HN 0.561 nan 8.380 nan 0.000 0.548 132 A N -0.471 122.366 122.820 0.029 0.000 2.791 132 A HA 0.848 5.170 4.320 0.002 0.000 0.309 132 A C -0.476 177.140 177.584 0.053 0.000 1.200 132 A CA 0.448 52.527 52.037 0.070 0.000 0.635 132 A CB 1.083 20.223 19.000 0.233 0.000 1.393 132 A HN 0.999 nan 8.150 nan 0.000 0.557 133 S N -1.528 114.214 115.700 0.070 0.000 2.672 133 S HA 0.701 5.173 4.470 0.002 0.000 0.271 133 S C -1.057 173.573 174.600 0.049 0.000 1.171 133 S CA -0.732 57.485 58.200 0.029 0.000 0.817 133 S CB 0.187 63.403 63.200 0.028 0.000 1.150 133 S HN 0.927 nan 8.310 nan 0.000 0.478 134 L N 1.542 122.779 121.223 0.025 0.000 2.439 134 L HA 0.315 4.656 4.340 0.002 0.000 0.269 134 L C 0.246 177.185 176.870 0.115 0.000 1.179 134 L CA -0.871 54.018 54.840 0.083 0.000 0.828 134 L CB 0.298 42.395 42.059 0.063 0.000 1.106 134 L HN 0.725 nan 8.230 nan 0.000 0.467 135 L N 3.860 125.157 121.223 0.122 0.000 2.720 135 L HA -0.135 4.206 4.340 0.002 0.000 0.289 135 L C 0.094 176.926 176.870 -0.062 0.000 1.232 135 L CA 1.174 56.049 54.840 0.058 0.000 0.915 135 L CB -0.205 41.885 42.059 0.051 0.000 1.184 135 L HN 0.538 nan 8.230 nan 0.000 0.491 136 K N 4.209 124.441 120.400 -0.279 0.000 2.292 136 K HA 0.612 4.933 4.320 0.002 0.000 0.257 136 K C -1.594 174.660 176.600 -0.577 0.000 0.940 136 K CA -0.861 54.874 56.287 -0.920 0.000 0.811 136 K CB 1.417 33.461 32.500 -0.761 0.000 1.120 136 K HN 0.466 nan 8.250 nan 0.000 0.428 137 V N 6.528 126.029 119.914 -0.688 0.000 2.313 137 V HA 0.202 4.323 4.120 0.002 0.000 0.278 137 V C -0.192 176.043 176.094 0.234 0.000 1.017 137 V CA -0.571 61.754 62.300 0.041 0.000 0.823 137 V CB 0.230 32.269 31.823 0.359 0.000 1.010 137 V HN 0.921 nan 8.190 nan 0.000 0.443 138 Y N 2.367 122.705 120.300 0.064 0.000 2.581 138 Y HA 0.528 5.080 4.550 0.003 0.000 0.271 138 Y C 0.912 176.881 175.900 0.116 0.000 1.100 138 Y CA -0.003 58.157 58.100 0.100 0.000 1.281 138 Y CB 0.412 38.889 38.460 0.028 0.000 1.237 138 Y HN 0.486 nan 8.280 nan 0.000 0.514 139 S N 0.508 115.880 115.700 -0.546 0.000 2.594 139 S HA 0.370 4.841 4.470 0.002 0.000 0.296 139 S C -0.021 174.454 174.600 -0.209 0.000 1.124 139 S CA -0.806 57.183 58.200 -0.353 0.000 1.011 139 S CB 1.613 64.543 63.200 -0.450 0.000 1.016 139 S HN 0.332 nan 8.310 nan 0.000 0.485 140 K N 2.327 122.579 120.400 -0.247 0.000 2.288 140 K HA -0.017 4.304 4.320 0.002 0.000 0.201 140 K C 0.999 177.525 176.600 -0.123 0.000 1.048 140 K CA 1.294 57.317 56.287 -0.440 0.000 0.956 140 K CB 0.115 32.192 32.500 -0.705 0.000 0.746 140 K HN 0.576 nan 8.250 nan 0.000 0.461 141 E N 0.415 120.562 120.200 -0.088 0.000 2.140 141 E HA -0.071 4.280 4.350 0.002 0.000 0.191 141 E C 1.230 177.850 176.600 0.033 0.000 0.973 141 E CA 0.853 57.246 56.400 -0.013 0.000 0.829 141 E CB 0.131 29.817 29.700 -0.023 0.000 0.781 141 E HN 0.152 nan 8.360 nan 0.000 0.466 142 D N 0.557 120.940 120.400 -0.029 0.000 2.213 142 D HA -0.035 4.606 4.640 0.002 0.000 0.205 142 D C 0.675 177.052 176.300 0.127 0.000 0.961 142 D CA 0.692 54.692 54.000 0.000 0.000 0.853 142 D CB 0.103 40.858 40.800 -0.075 0.000 0.967 142 D HN 0.194 nan 8.370 nan 0.000 0.496 143 Q N 0.677 120.526 119.800 0.082 0.000 2.286 143 Q HA 0.047 4.388 4.340 0.002 0.000 0.281 143 Q C 0.443 176.583 176.000 0.233 0.000 0.897 143 Q CA -0.230 55.682 55.803 0.182 0.000 1.023 143 Q CB 0.837 29.626 28.738 0.086 0.000 1.151 143 Q HN 0.067 nan 8.270 nan 0.000 0.445 144 D N 1.566 122.138 120.400 0.287 0.000 2.154 144 D HA -0.222 4.419 4.640 0.002 0.000 0.190 144 D C 1.716 178.056 176.300 0.067 0.000 1.003 144 D CA 1.402 55.544 54.000 0.236 0.000 0.849 144 D CB 0.142 41.110 40.800 0.280 0.000 0.942 144 D HN 0.368 nan 8.370 nan 0.000 0.446 145 L N -0.508 120.603 121.223 -0.186 0.000 2.450 145 L HA -0.071 4.271 4.340 0.002 0.000 0.225 145 L C 1.761 178.471 176.870 -0.266 0.000 1.145 145 L CA 1.116 55.714 54.840 -0.403 0.000 0.801 145 L CB -1.917 39.623 42.059 -0.864 0.000 0.924 145 L HN 0.103 nan 8.230 nan 0.000 0.447 146 L N 0.063 121.150 121.223 -0.226 0.000 2.549 146 L HA -0.036 4.305 4.340 0.002 0.000 0.229 146 L C 2.468 179.259 176.870 -0.131 0.000 1.158 146 L CA 1.269 55.935 54.840 -0.289 0.000 0.842 146 L CB -0.757 40.959 42.059 -0.571 0.000 0.952 146 L HN 0.364 nan 8.230 nan 0.000 0.452 147 K N -0.979 119.391 120.400 -0.050 0.000 2.366 147 K HA 0.029 4.350 4.320 0.002 0.000 0.198 147 K C 1.511 178.111 176.600 -0.001 0.000 1.044 147 K CA 0.661 56.964 56.287 0.026 0.000 0.973 147 K CB 0.026 32.588 32.500 0.102 0.000 0.767 147 K HN 0.296 nan 8.250 nan 0.000 0.475 148 L N 1.208 122.403 121.223 -0.046 0.000 2.591 148 L HA 0.057 4.398 4.340 0.002 0.000 0.228 148 L C 0.150 176.983 176.870 -0.061 0.000 1.133 148 L CA -0.238 54.564 54.840 -0.065 0.000 0.880 148 L CB 0.265 42.257 42.059 -0.111 0.000 1.033 148 L HN -0.151 nan 8.230 nan 0.000 0.450 149 V N 1.289 121.203 119.914 -0.000 0.000 2.479 149 V HA -0.002 4.119 4.120 0.002 0.000 0.281 149 V C 0.477 176.611 176.094 0.067 0.000 1.031 149 V CA -0.163 62.172 62.300 0.059 0.000 1.038 149 V CB 0.799 32.777 31.823 0.257 0.000 0.981 149 V HN 0.211 nan 8.190 nan 0.000 0.478 150 K N 4.386 124.805 120.400 0.031 0.000 2.174 150 K HA 0.516 4.837 4.320 0.002 0.000 0.275 150 K C 0.331 176.967 176.600 0.061 0.000 1.015 150 K CA 0.669 56.960 56.287 0.007 0.000 0.933 150 K CB 0.811 33.279 32.500 -0.053 0.000 1.025 150 K HN 0.901 nan 8.250 nan 0.000 0.463 151 S N 1.111 116.764 115.700 -0.078 0.000 3.633 151 S HA -0.257 4.215 4.470 0.002 0.000 0.637 151 S C -1.254 173.204 174.600 -0.237 0.000 2.289 151 S CA 0.787 58.827 58.200 -0.267 0.000 2.476 151 S CB -0.925 62.045 63.200 -0.384 0.000 0.330 151 S HN 0.758 nan 8.310 nan 0.000 1.787 152 Y N 1.095 121.128 120.300 -0.445 0.000 2.485 152 Y HA 0.922 5.473 4.550 0.002 0.000 0.345 152 Y C 0.204 175.683 175.900 -0.701 0.000 0.998 152 Y CA -1.002 56.866 58.100 -0.387 0.000 1.059 152 Y CB 0.912 39.215 38.460 -0.262 0.000 1.234 152 Y HN 0.748 nan 8.280 nan 0.000 0.461 153 H N 0.058 119.318 119.070 0.316 0.000 2.985 153 H HA 0.200 4.757 4.556 0.002 0.000 0.360 153 H C -1.411 174.080 175.328 0.273 0.000 1.221 153 H CA -1.427 54.768 56.048 0.245 0.000 1.121 153 H CB 1.466 31.385 29.762 0.262 0.000 1.854 153 H HN 0.834 nan 8.280 nan 0.000 0.551 154 W N 1.774 123.340 121.300 0.443 0.000 2.210 154 W HA 0.181 4.842 4.660 0.002 0.000 0.330 154 W C 0.543 177.287 176.519 0.375 0.000 1.334 154 W CA 0.016 57.588 57.345 0.379 0.000 1.227 154 W CB 0.629 30.271 29.460 0.303 0.000 1.178 154 W HN 0.248 nan 8.180 nan 0.000 0.560 155 M N 2.169 122.253 119.600 0.807 0.000 2.777 155 M HA 0.517 4.999 4.480 0.002 0.000 0.307 155 M C 0.935 177.667 176.300 0.720 0.000 1.228 155 M CA -0.405 55.283 55.300 0.647 0.000 0.871 155 M CB 1.654 34.643 32.600 0.648 0.000 1.721 155 M HN 0.465 nan 8.290 nan 0.000 0.487 156 G N 2.115 111.334 108.800 0.700 0.000 3.591 156 G HA2 0.287 4.248 3.960 0.002 0.000 0.282 156 G HA3 0.287 4.248 3.960 0.002 0.000 0.282 156 G C -0.479 174.972 174.900 0.919 0.000 1.238 156 G CA -0.223 45.337 45.100 0.766 0.000 0.993 156 G HN 0.515 nan 8.290 nan 0.000 0.542 157 L N 2.089 123.726 121.223 0.690 0.000 2.265 157 L HA 0.518 4.860 4.340 0.002 0.000 0.289 157 L C 0.108 177.080 176.870 0.169 0.000 1.033 157 L CA -0.720 54.249 54.840 0.214 0.000 0.814 157 L CB 1.487 43.479 42.059 -0.111 0.000 1.203 157 L HN 0.054 nan 8.230 nan 0.000 0.423 158 V N 1.336 121.289 119.914 0.065 0.000 2.994 158 V HA 0.563 4.684 4.120 0.002 0.000 0.318 158 V C -0.610 175.449 176.094 -0.059 0.000 1.085 158 V CA -0.818 61.417 62.300 -0.108 0.000 0.998 158 V CB 1.848 33.504 31.823 -0.279 0.000 1.063 158 V HN 0.733 nan 8.190 nan 0.000 0.447 159 H N 2.067 120.905 119.070 -0.388 0.000 2.547 159 H HA 0.574 5.131 4.556 0.002 0.000 0.342 159 H C -1.480 173.564 175.328 -0.473 0.000 1.048 159 H CA -0.881 54.727 56.048 -0.733 0.000 1.204 159 H CB 1.764 30.671 29.762 -1.424 0.000 1.493 159 H HN 0.738 nan 8.280 nan 0.000 0.511 160 I N 8.244 128.369 120.570 -0.742 0.000 2.330 160 I HA 0.167 4.338 4.170 0.002 0.000 0.289 160 I C -1.713 174.117 176.117 -0.478 0.000 1.001 160 I CA -2.151 58.892 61.300 -0.429 0.000 1.193 160 I CB 1.825 39.642 38.000 -0.306 0.000 1.345 160 I HN 0.443 nan 8.210 nan 0.000 0.461 161 P HA -0.188 nan 4.420 nan 0.000 0.211 161 P C 1.765 179.004 177.300 -0.103 0.000 1.179 161 P CA 1.865 64.931 63.100 -0.056 0.000 0.910 161 P CB -0.066 31.624 31.700 -0.016 0.000 0.785 162 T N -2.240 112.256 114.554 -0.096 0.000 2.616 162 T HA -0.371 3.980 4.350 0.002 0.000 0.261 162 T C 1.721 176.366 174.700 -0.092 0.000 1.105 162 T CA 2.356 64.407 62.100 -0.081 0.000 1.159 162 T CB -1.715 67.107 68.868 -0.076 0.000 0.856 162 T HN 0.235 nan 8.240 nan 0.000 0.449 163 N N 0.903 119.523 118.700 -0.134 0.000 2.178 163 N HA 0.202 4.943 4.740 0.002 0.000 0.189 163 N C 1.246 176.665 175.510 -0.151 0.000 1.048 163 N CA 0.817 53.789 53.050 -0.130 0.000 0.855 163 N CB 0.022 38.423 38.487 -0.142 0.000 1.028 163 N HN 0.750 nan 8.380 nan 0.000 0.441 164 G N 0.541 109.179 108.800 -0.271 0.000 2.247 164 G HA2 -0.094 3.867 3.960 0.002 0.000 0.111 164 G HA3 -0.094 3.867 3.960 0.002 0.000 0.111 164 G C -0.628 174.078 174.900 -0.323 0.000 1.045 164 G CA 0.112 45.050 45.100 -0.271 0.000 0.715 164 G HN 0.650 nan 8.290 nan 0.000 0.485 165 S N -1.200 114.197 115.700 -0.505 0.000 2.627 165 S HA 0.819 5.290 4.470 0.002 0.000 0.283 165 S C -0.898 173.389 174.600 -0.522 0.000 1.127 165 S CA -1.132 56.864 58.200 -0.339 0.000 0.863 165 S CB 1.710 64.823 63.200 -0.144 0.000 1.121 165 S HN 0.570 nan 8.310 nan 0.000 0.479 166 W N 1.735 122.921 121.300 -0.191 0.000 2.391 166 W HA 0.590 5.252 4.660 0.003 0.000 0.311 166 W C 0.237 176.595 176.519 -0.269 0.000 1.087 166 W CA -0.271 56.948 57.345 -0.210 0.000 1.209 166 W CB 1.079 30.436 29.460 -0.171 0.000 1.273 166 W HN 0.883 nan 8.180 nan 0.000 0.482 167 Q N 1.678 121.424 119.800 -0.090 0.000 2.421 167 Q HA 0.530 4.872 4.340 0.002 0.000 0.280 167 Q C -0.933 174.997 176.000 -0.118 0.000 1.085 167 Q CA -1.088 54.631 55.803 -0.141 0.000 0.807 167 Q CB 1.588 30.301 28.738 -0.042 0.000 1.405 167 Q HN 0.518 nan 8.270 nan 0.000 0.419 168 W N 1.694 123.091 121.300 0.161 0.000 2.123 168 W HA 0.020 4.680 4.660 0.001 0.000 0.351 168 W C 1.554 178.179 176.519 0.176 0.000 1.292 168 W CA 0.415 57.870 57.345 0.183 0.000 1.263 168 W CB 0.609 30.166 29.460 0.162 0.000 1.165 168 W HN 0.890 nan 8.180 nan 0.000 0.590 169 E N -0.179 120.348 120.200 0.546 0.000 2.265 169 E HA -0.262 4.089 4.350 0.002 0.000 0.196 169 E C 1.081 177.852 176.600 0.285 0.000 0.996 169 E CA 1.627 58.281 56.400 0.422 0.000 0.832 169 E CB -0.199 29.797 29.700 0.494 0.000 0.756 169 E HN 0.556 nan 8.360 nan 0.000 0.491 170 D N 0.781 121.343 120.400 0.271 0.000 2.041 170 D HA -0.030 4.611 4.640 0.002 0.000 0.263 170 D C 1.733 178.132 176.300 0.165 0.000 1.038 170 D CA 1.544 55.648 54.000 0.173 0.000 0.903 170 D CB -0.846 40.032 40.800 0.131 0.000 1.013 170 D HN 0.221 nan 8.370 nan 0.000 0.408 171 G N -0.944 107.959 108.800 0.173 0.000 2.310 171 G HA2 0.060 4.022 3.960 0.002 0.000 0.185 171 G HA3 0.060 4.022 3.960 0.002 0.000 0.185 171 G C 0.314 175.312 174.900 0.164 0.000 1.460 171 G CA 0.532 45.714 45.100 0.136 0.000 0.660 171 G HN 0.561 nan 8.290 nan 0.000 1.081 172 S N 1.099 116.931 115.700 0.221 0.000 2.558 172 S HA 0.096 4.567 4.470 0.002 0.000 0.297 172 S C 0.595 175.360 174.600 0.276 0.000 1.283 172 S CA 0.035 58.402 58.200 0.279 0.000 1.044 172 S CB -0.313 63.120 63.200 0.389 0.000 0.789 172 S HN 0.573 nan 8.310 nan 0.000 0.500 173 I N 3.676 124.366 120.570 0.199 0.000 2.321 173 I HA 0.401 4.572 4.170 0.002 0.000 0.291 173 I C 0.332 176.525 176.117 0.126 0.000 0.998 173 I CA -1.028 60.332 61.300 0.101 0.000 1.227 173 I CB 1.000 39.040 38.000 0.067 0.000 1.368 173 I HN 0.560 nan 8.210 nan 0.000 0.466 174 L N 5.421 126.624 121.223 -0.032 0.000 2.737 174 L HA -0.052 4.289 4.340 0.002 0.000 0.279 174 L C 0.413 177.368 176.870 0.142 0.000 1.200 174 L CA 0.613 55.461 54.840 0.014 0.000 0.952 174 L CB 0.402 42.367 42.059 -0.157 0.000 1.240 174 L HN 0.800 nan 8.230 nan 0.000 0.486 175 S N 6.979 122.826 115.700 0.244 0.000 2.465 175 S HA 0.211 4.682 4.470 0.002 0.000 0.280 175 S C -1.992 172.688 174.600 0.133 0.000 1.232 175 S CA -0.969 57.338 58.200 0.179 0.000 1.066 175 S CB 0.681 64.003 63.200 0.203 0.000 0.929 175 S HN 0.540 nan 8.310 nan 0.000 0.494 176 P HA 0.011 nan 4.420 nan 0.000 0.269 176 P C 0.084 177.417 177.300 0.054 0.000 1.200 176 P CA 0.431 63.569 63.100 0.063 0.000 0.779 176 P CB 0.173 31.903 31.700 0.050 0.000 0.841 177 N N -0.846 117.875 118.700 0.035 0.000 2.780 177 N HA -0.173 4.569 4.740 0.002 0.000 0.248 177 N C 0.056 175.569 175.510 0.005 0.000 1.102 177 N CA 0.649 53.708 53.050 0.014 0.000 0.697 177 N CB -1.653 36.837 38.487 0.005 0.000 1.028 177 N HN 0.319 nan 8.380 nan 0.000 0.554 178 L N -1.616 119.633 121.223 0.044 0.000 2.862 178 L HA 0.373 4.714 4.340 0.002 0.000 0.169 178 L C 0.311 177.270 176.870 0.148 0.000 1.164 178 L CA 0.131 55.011 54.840 0.067 0.000 0.858 178 L CB 0.231 42.395 42.059 0.176 0.000 1.329 178 L HN 0.012 nan 8.230 nan 0.000 0.514 179 L N 0.262 121.585 121.223 0.167 0.000 2.317 179 L HA 0.367 4.709 4.340 0.002 0.000 0.281 179 L C -0.633 176.245 176.870 0.012 0.000 1.024 179 L CA -0.326 54.607 54.840 0.154 0.000 0.810 179 L CB 1.846 43.997 42.059 0.154 0.000 1.240 179 L HN 0.022 nan 8.230 nan 0.000 0.427 180 T N 4.193 118.733 114.554 -0.023 0.000 2.738 180 T HA 0.474 4.825 4.350 0.002 0.000 0.298 180 T C 0.163 174.732 174.700 -0.219 0.000 0.962 180 T CA -0.230 61.810 62.100 -0.101 0.000 0.972 180 T CB 0.277 69.096 68.868 -0.083 0.000 0.928 180 T HN 0.259 nan 8.240 nan 0.000 0.474 181 I N 4.379 124.788 120.570 -0.267 0.000 2.428 181 I HA 0.425 4.596 4.170 0.002 0.000 0.289 181 I C -0.046 175.871 176.117 -0.333 0.000 1.019 181 I CA -0.583 60.480 61.300 -0.396 0.000 1.351 181 I CB 0.990 38.634 38.000 -0.594 0.000 1.412 181 I HN 0.446 nan 8.210 nan 0.000 0.513 182 I N 5.450 125.785 120.570 -0.391 0.000 2.545 182 I HA 0.240 4.412 4.170 0.002 0.000 0.292 182 I C -0.224 175.839 176.117 -0.091 0.000 1.040 182 I CA -0.709 60.447 61.300 -0.241 0.000 1.068 182 I CB 1.975 39.782 38.000 -0.322 0.000 1.251 182 I HN 0.509 nan 8.210 nan 0.000 0.424 183 E N 5.726 125.919 120.200 -0.013 0.000 2.104 183 E HA 0.123 4.475 4.350 0.002 0.000 0.278 183 E C 0.350 176.990 176.600 0.067 0.000 1.127 183 E CA 0.048 56.468 56.400 0.034 0.000 0.897 183 E CB 1.243 30.963 29.700 0.034 0.000 1.043 183 E HN 0.559 nan 8.360 nan 0.000 0.410 184 M N 2.965 122.610 119.600 0.076 0.000 2.962 184 M HA 0.043 4.524 4.480 0.002 0.000 0.242 184 M C 0.220 176.524 176.300 0.006 0.000 1.396 184 M CA 0.615 55.942 55.300 0.044 0.000 1.287 184 M CB 0.821 33.425 32.600 0.005 0.000 1.168 184 M HN 0.367 nan 8.290 nan 0.000 0.557 185 Q N 1.555 121.358 119.800 0.004 0.000 2.340 185 Q HA 0.287 4.628 4.340 0.002 0.000 0.268 185 Q C -1.340 174.678 176.000 0.031 0.000 1.031 185 Q CA -0.685 55.123 55.803 0.009 0.000 0.804 185 Q CB 1.630 30.366 28.738 -0.004 0.000 1.286 185 Q HN 0.163 nan 8.270 nan 0.000 0.448 186 K N 2.134 122.550 120.400 0.026 0.000 2.466 186 K HA 0.285 4.606 4.320 0.002 0.000 0.278 186 K C -0.044 176.572 176.600 0.028 0.000 1.048 186 K CA 0.754 57.053 56.287 0.021 0.000 1.088 186 K CB 0.293 32.799 32.500 0.010 0.000 0.884 186 K HN 0.796 nan 8.250 nan 0.000 0.478 187 G N 1.601 110.415 108.800 0.022 0.000 2.340 187 G HA2 0.045 4.006 3.960 0.002 0.000 0.299 187 G HA3 0.045 4.006 3.960 0.002 0.000 0.299 187 G C -1.057 173.831 174.900 -0.019 0.000 1.291 187 G CA -0.583 44.528 45.100 0.019 0.000 0.841 187 G HN 0.449 nan 8.290 nan 0.000 0.500 188 D N -0.780 119.593 120.400 -0.046 0.000 2.469 188 D HA 0.284 4.925 4.640 0.002 0.000 0.213 188 D C 0.271 176.523 176.300 -0.081 0.000 1.135 188 D CA 0.290 54.219 54.000 -0.118 0.000 0.834 188 D CB 0.558 41.265 40.800 -0.154 0.000 1.009 188 D HN 0.357 nan 8.370 nan 0.000 0.507 189 c N 0.584 119.165 118.600 -0.032 0.000 2.630 189 c HA 0.939 5.510 4.570 0.002 0.000 0.346 189 c C 0.130 174.394 174.090 0.290 0.000 1.245 189 c CA -0.679 55.591 56.329 -0.097 0.000 1.804 189 c CB 1.661 43.827 42.510 -0.573 0.000 2.279 189 c HN 0.267 nan 8.230 nan 0.000 0.498 190 A N 0.824 123.866 122.820 0.369 0.000 2.475 190 A HA 0.861 5.183 4.320 0.002 0.000 0.301 190 A C -1.360 176.516 177.584 0.488 0.000 1.059 190 A CA -0.366 51.863 52.037 0.319 0.000 0.710 190 A CB 0.710 19.737 19.000 0.044 0.000 1.288 190 A HN 0.799 nan 8.150 nan 0.000 0.408 191 L N 1.122 122.506 121.223 0.267 0.000 2.344 191 L HA 0.484 4.826 4.340 0.002 0.000 0.272 191 L C -0.576 176.449 176.870 0.258 0.000 1.035 191 L CA -0.786 54.187 54.840 0.222 0.000 0.807 191 L CB 1.423 43.373 42.059 -0.183 0.000 1.237 191 L HN 0.786 nan 8.230 nan 0.000 0.442 192 Y N 1.694 122.145 120.300 0.253 0.000 2.323 192 Y HA 0.678 5.229 4.550 0.002 0.000 0.331 192 Y C -0.282 175.762 175.900 0.240 0.000 1.092 192 Y CA -0.676 57.556 58.100 0.219 0.000 1.150 192 Y CB 1.336 39.921 38.460 0.209 0.000 1.200 192 Y HN 0.599 nan 8.280 nan 0.000 0.472 193 A N 3.891 126.156 122.820 -0.926 0.000 2.454 193 A HA 0.548 4.870 4.320 0.002 0.000 0.302 193 A C -0.679 176.378 177.584 -0.879 0.000 1.079 193 A CA -0.765 50.952 52.037 -0.534 0.000 0.731 193 A CB 1.249 20.300 19.000 0.086 0.000 1.299 193 A HN 0.739 nan 8.150 nan 0.000 0.413 194 S N 0.659 116.141 115.700 -0.364 0.000 2.573 194 S HA 0.299 4.770 4.470 0.002 0.000 0.297 194 S C 0.761 175.298 174.600 -0.105 0.000 1.280 194 S CA 1.385 59.485 58.200 -0.167 0.000 1.061 194 S CB -0.349 62.831 63.200 -0.034 0.000 0.812 194 S HN 1.911 nan 8.310 nan 0.000 0.500 195 S N 2.784 118.477 115.700 -0.010 0.000 4.044 195 S HA -0.165 4.307 4.470 0.002 0.000 0.371 195 S C -0.149 174.605 174.600 0.257 0.000 0.977 195 S CA 0.498 58.797 58.200 0.166 0.000 1.092 195 S CB -2.034 61.237 63.200 0.118 0.000 0.845 195 S HN 0.995 nan 8.310 nan 0.000 0.496 196 F N -0.961 119.082 119.950 0.155 0.000 2.635 196 F HA -0.242 4.286 4.527 0.003 0.000 0.228 196 F C 0.693 176.510 175.800 0.029 0.000 1.029 196 F CA 0.994 59.123 58.000 0.215 0.000 0.907 196 F CB -0.643 38.461 39.000 0.173 0.000 0.893 196 F HN 0.187 nan 8.300 nan 0.000 0.845 197 K N 0.817 121.163 120.400 -0.089 0.000 2.340 197 K HA 0.865 5.187 4.320 0.002 0.000 0.244 197 K C 0.374 176.826 176.600 -0.248 0.000 0.973 197 K CA -0.474 55.675 56.287 -0.231 0.000 0.828 197 K CB 2.368 34.665 32.500 -0.339 0.000 1.226 197 K HN 0.268 nan 8.250 nan 0.000 0.437 198 G N 1.860 110.446 108.800 -0.357 0.000 2.805 198 G HA2 0.456 4.417 3.960 0.002 0.000 0.283 198 G HA3 0.456 4.417 3.960 0.002 0.000 0.283 198 G C -1.491 173.164 174.900 -0.408 0.000 1.508 198 G CA -0.346 44.601 45.100 -0.255 0.000 1.042 198 G HN 0.299 nan 8.290 nan 0.000 0.543 199 Y N 1.958 122.161 120.300 -0.162 0.000 2.320 199 Y HA 0.429 4.981 4.550 0.003 0.000 0.334 199 Y C 1.029 176.835 175.900 -0.156 0.000 1.055 199 Y CA -0.607 57.382 58.100 -0.185 0.000 1.143 199 Y CB 1.563 39.879 38.460 -0.242 0.000 1.193 199 Y HN 0.338 nan 8.280 nan 0.000 0.477 200 I N 4.258 124.835 120.570 0.011 0.000 2.496 200 I HA 0.123 4.295 4.170 0.002 0.000 0.285 200 I C 0.199 176.361 176.117 0.075 0.000 1.080 200 I CA 0.232 61.570 61.300 0.063 0.000 1.404 200 I CB 0.393 38.455 38.000 0.104 0.000 1.403 200 I HN 0.586 nan 8.210 nan 0.000 0.539 201 E N 4.371 124.656 120.200 0.143 0.000 2.410 201 E HA 0.253 4.604 4.350 0.002 0.000 0.269 201 E C -1.025 175.712 176.600 0.229 0.000 0.937 201 E CA -0.996 55.481 56.400 0.128 0.000 0.793 201 E CB 2.151 31.856 29.700 0.008 0.000 1.314 201 E HN 0.418 nan 8.360 nan 0.000 0.447 202 N N 1.065 119.882 118.700 0.196 0.000 2.401 202 N HA 0.012 4.754 4.740 0.002 0.000 0.255 202 N C 0.797 176.466 175.510 0.265 0.000 1.110 202 N CA -0.020 53.134 53.050 0.173 0.000 0.949 202 N CB 0.325 38.888 38.487 0.126 0.000 1.110 202 N HN 0.445 nan 8.380 nan 0.000 0.490 203 c N 1.634 120.292 118.600 0.096 0.000 2.397 203 c HA -0.180 4.391 4.570 0.002 0.000 0.282 203 c C 2.516 176.604 174.090 -0.004 0.000 1.252 203 c CA 1.387 57.614 56.329 -0.170 0.000 1.811 203 c CB -1.659 40.513 42.510 -0.565 0.000 2.027 203 c HN 0.846 nan 8.230 nan 0.000 0.503 204 S N -0.984 114.814 115.700 0.164 0.000 2.527 204 S HA -0.031 4.440 4.470 0.002 0.000 0.222 204 S C 0.578 175.324 174.600 0.244 0.000 0.985 204 S CA 0.496 58.828 58.200 0.219 0.000 0.921 204 S CB -0.609 62.709 63.200 0.197 0.000 0.772 204 S HN 0.570 nan 8.310 nan 0.000 0.529 205 T N 6.011 120.750 114.554 0.309 0.000 2.737 205 T HA 0.323 4.674 4.350 0.002 0.000 0.296 205 T C -2.560 172.370 174.700 0.384 0.000 0.922 205 T CA -1.216 61.053 62.100 0.282 0.000 1.079 205 T CB 0.950 69.941 68.868 0.204 0.000 0.892 205 T HN 0.297 nan 8.240 nan 0.000 0.514 206 P HA 0.176 nan 4.420 nan 0.000 0.267 206 P C -0.417 177.011 177.300 0.214 0.000 1.200 206 P CA -0.145 63.138 63.100 0.305 0.000 0.772 206 P CB 0.716 32.538 31.700 0.202 0.000 0.855 207 N N -1.458 117.385 118.700 0.238 0.000 3.179 207 N HA 0.298 5.040 4.740 0.002 0.000 0.250 207 N C -0.984 174.663 175.510 0.229 0.000 1.507 207 N CA -0.649 52.410 53.050 0.015 0.000 0.883 207 N CB 1.099 39.230 38.487 -0.593 0.000 1.435 207 N HN 0.376 nan 8.380 nan 0.000 0.532 208 T N -1.528 113.144 114.554 0.197 0.000 2.902 208 T HA 0.659 5.010 4.350 0.002 0.000 0.280 208 T C -0.872 174.135 174.700 0.510 0.000 0.992 208 T CA -0.220 62.092 62.100 0.353 0.000 1.015 208 T CB 0.629 69.679 68.868 0.303 0.000 1.044 208 T HN 0.485 nan 8.240 nan 0.000 0.520 209 Y N -1.464 119.069 120.300 0.388 0.000 2.644 209 Y HA 0.801 5.352 4.550 0.002 0.000 0.338 209 Y C -1.524 174.490 175.900 0.189 0.000 1.119 209 Y CA -2.235 56.082 58.100 0.362 0.000 1.060 209 Y CB 1.112 39.784 38.460 0.352 0.000 1.294 209 Y HN 0.655 nan 8.280 nan 0.000 0.472 210 I N 2.138 122.799 120.570 0.152 0.000 2.439 210 I HA 0.429 4.600 4.170 0.002 0.000 0.285 210 I C -1.116 175.022 176.117 0.036 0.000 1.021 210 I CA -0.613 60.572 61.300 -0.193 0.000 1.091 210 I CB 1.498 39.235 38.000 -0.438 0.000 1.242 210 I HN 0.639 nan 8.210 nan 0.000 0.439 211 c N 6.919 125.547 118.600 0.046 0.000 2.341 211 c HA 0.709 5.281 4.570 0.002 0.000 0.338 211 c C 0.181 174.310 174.090 0.066 0.000 1.257 211 c CA -0.491 55.923 56.329 0.142 0.000 1.883 211 c CB 0.946 43.645 42.510 0.315 0.000 2.334 211 c HN 0.781 nan 8.230 nan 0.000 0.524 212 M N 3.463 123.140 119.600 0.130 0.000 2.593 212 M HA 0.539 5.021 4.480 0.002 0.000 0.290 212 M C -1.790 174.554 176.300 0.074 0.000 1.244 212 M CA -0.194 55.134 55.300 0.047 0.000 0.857 212 M CB 2.212 34.744 32.600 -0.113 0.000 1.738 212 M HN 0.904 nan 8.290 nan 0.000 0.461 213 Q N 2.810 122.609 119.800 -0.002 0.000 2.268 213 Q HA 0.514 4.856 4.340 0.002 0.000 0.266 213 Q C -1.595 174.342 176.000 -0.105 0.000 1.006 213 Q CA -1.048 54.727 55.803 -0.045 0.000 0.824 213 Q CB 1.935 30.645 28.738 -0.048 0.000 1.306 213 Q HN 0.872 nan 8.270 nan 0.000 0.424 214 R N 0.740 121.173 120.500 -0.113 0.000 2.697 214 R HA 0.560 4.902 4.340 0.002 0.000 0.262 214 R C -0.294 175.949 176.300 -0.094 0.000 1.255 214 R CA -0.473 55.556 56.100 -0.119 0.000 1.136 214 R CB 0.316 30.513 30.300 -0.170 0.000 1.169 214 R HN 0.582 nan 8.270 nan 0.000 0.594 215 T N 0.308 114.811 114.554 -0.086 0.000 2.906 215 T HA 0.361 4.713 4.350 0.002 0.000 0.302 215 T C -0.252 174.409 174.700 -0.065 0.000 1.002 215 T CA -0.508 61.553 62.100 -0.065 0.000 0.988 215 T CB 0.284 69.127 68.868 -0.041 0.000 0.972 215 T HN 0.500 nan 8.240 nan 0.000 0.447 216 V N 0.000 119.877 119.914 -0.061 0.000 2.409 216 V HA 0.000 4.121 4.120 0.002 0.000 0.244 216 V CA 0.000 62.267 62.300 -0.054 0.000 1.235 216 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556