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 2jhv_1_E DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.603 177.584 0.031 0.000 1.274 65 A CA 0.000 52.057 52.037 0.034 0.000 0.836 65 A CB 0.000 19.017 19.000 0.028 0.000 0.831 66 M N 0.186 119.802 119.600 0.027 0.000 2.279 66 M HA 0.172 4.652 4.480 0.000 0.000 0.264 66 M C -0.175 176.142 176.300 0.028 0.000 1.062 66 M CA 2.192 57.506 55.300 0.024 0.000 1.099 66 M CB -0.308 32.303 32.600 0.018 0.000 1.394 66 M HN 0.574 nan 8.290 nan 0.000 0.426 67 V N 1.351 121.285 119.914 0.033 0.000 2.638 67 V HA 0.500 4.620 4.120 0.000 0.000 0.306 67 V C -2.270 173.853 176.094 0.049 0.000 1.052 67 V CA -1.713 60.609 62.300 0.037 0.000 0.885 67 V CB 1.484 33.325 31.823 0.030 0.000 0.999 67 V HN 0.150 nan 8.190 nan 0.000 0.424 68 P HA 0.182 nan 4.420 nan 0.000 0.271 68 P C 0.673 178.019 177.300 0.076 0.000 1.233 68 P CA -0.153 62.995 63.100 0.081 0.000 0.789 68 P CB 0.615 32.380 31.700 0.109 0.000 0.951 69 N N 0.178 118.930 118.700 0.086 0.000 2.149 69 N HA -0.082 4.658 4.740 0.000 0.000 0.188 69 N C -0.235 175.308 175.510 0.054 0.000 1.019 69 N CA 0.998 54.093 53.050 0.074 0.000 0.857 69 N CB -0.034 38.504 38.487 0.085 0.000 0.997 69 N HN 0.112 nan 8.380 nan 0.000 0.426 70 V N 1.037 120.961 119.914 0.017 0.000 2.409 70 V HA 0.385 4.505 4.120 0.000 0.000 0.291 70 V C -0.758 175.364 176.094 0.047 0.000 1.020 70 V CA -0.846 61.429 62.300 -0.042 0.000 0.848 70 V CB 1.804 33.336 31.823 -0.485 0.000 0.990 70 V HN -0.181 nan 8.190 nan 0.000 0.430 71 V N 5.894 125.855 119.914 0.079 0.000 2.378 71 V HA 0.383 4.504 4.120 0.000 0.000 0.288 71 V C -0.039 176.083 176.094 0.047 0.000 1.016 71 V CA -0.678 61.660 62.300 0.062 0.000 0.840 71 V CB 1.947 33.791 31.823 0.036 0.000 0.994 71 V HN 0.609 nan 8.190 nan 0.000 0.431 72 V N 4.906 124.816 119.914 -0.007 0.000 2.455 72 V HA 0.206 4.326 4.120 0.000 0.000 0.273 72 V C 1.379 177.366 176.094 -0.178 0.000 1.045 72 V CA 0.600 62.811 62.300 -0.148 0.000 0.976 72 V CB 1.063 32.725 31.823 -0.269 0.000 0.993 72 V HN 1.072 nan 8.190 nan 0.000 0.475 73 T N 0.822 115.270 114.554 -0.177 0.000 3.023 73 T HA 0.403 4.754 4.350 0.000 0.000 0.249 73 T C 0.700 175.270 174.700 -0.218 0.000 1.050 73 T CA 0.495 62.499 62.100 -0.161 0.000 1.088 73 T CB 0.595 69.395 68.868 -0.114 0.000 0.946 73 T HN 0.977 nan 8.240 nan 0.000 0.480 74 G N 0.665 109.294 108.800 -0.286 0.000 2.732 74 G HA2 0.569 4.530 3.960 0.000 0.000 0.296 74 G HA3 0.569 4.530 3.960 0.000 0.000 0.296 74 G C -2.282 172.405 174.900 -0.354 0.000 1.448 74 G CA -0.928 43.995 45.100 -0.295 0.000 0.911 74 G HN 0.484 nan 8.290 nan 0.000 0.528 75 L N 1.087 122.090 121.223 -0.366 0.000 2.356 75 L HA 0.852 5.192 4.340 0.000 0.000 0.277 75 L C -0.500 176.214 176.870 -0.261 0.000 0.996 75 L CA -0.363 54.300 54.840 -0.296 0.000 0.822 75 L CB 2.135 44.014 42.059 -0.301 0.000 1.256 75 L HN 0.537 nan 8.230 nan 0.000 0.413 76 T N 5.354 119.773 114.554 -0.224 0.000 2.856 76 T HA 0.484 4.834 4.350 0.000 0.000 0.283 76 T C -0.414 174.148 174.700 -0.229 0.000 1.008 76 T CA -0.502 61.456 62.100 -0.236 0.000 0.997 76 T CB 1.720 70.479 68.868 -0.183 0.000 0.992 76 T HN 0.424 nan 8.240 nan 0.000 0.454 77 L N 3.047 124.079 121.223 -0.317 0.000 2.255 77 L HA 0.403 4.743 4.340 0.000 0.000 0.289 77 L C -0.389 176.394 176.870 -0.145 0.000 1.046 77 L CA -0.869 53.853 54.840 -0.196 0.000 0.816 77 L CB 1.163 43.032 42.059 -0.316 0.000 1.197 77 L HN 0.413 nan 8.230 nan 0.000 0.427 78 V N 3.235 123.119 119.914 -0.049 0.000 2.372 78 V HA 0.110 4.231 4.120 0.000 0.000 0.261 78 V C 0.083 176.189 176.094 0.020 0.000 1.055 78 V CA -0.244 62.028 62.300 -0.047 0.000 0.930 78 V CB 1.073 32.864 31.823 -0.054 0.000 1.031 78 V HN 0.839 nan 8.190 nan 0.000 0.479 79 C N 4.543 123.840 119.300 -0.005 0.000 2.571 79 C HA 0.378 4.839 4.460 0.000 0.000 0.343 79 C C 1.782 176.762 174.990 -0.016 0.000 1.082 79 C CA -0.235 58.814 59.018 0.053 0.000 1.339 79 C CB 0.811 28.616 27.740 0.108 0.000 1.893 79 C HN 0.966 nan 8.230 nan 0.000 0.445 80 S N 2.534 118.234 115.700 -0.001 0.000 2.392 80 S HA -0.171 4.299 4.470 0.000 0.000 0.232 80 S C 1.908 176.467 174.600 -0.068 0.000 1.041 80 S CA 2.201 60.382 58.200 -0.031 0.000 1.026 80 S CB -0.036 63.162 63.200 -0.003 0.000 0.845 80 S HN 0.904 nan 8.310 nan 0.000 0.465 81 S N 1.270 116.959 115.700 -0.019 0.000 2.453 81 S HA 0.275 4.745 4.470 0.000 0.000 0.231 81 S C 0.904 175.190 174.600 -0.524 0.000 1.005 81 S CA 0.375 58.548 58.200 -0.045 0.000 0.949 81 S CB -0.227 63.177 63.200 0.340 0.000 0.774 81 S HN 0.622 nan 8.310 nan 0.000 0.510 82 A N 2.426 124.856 122.820 -0.651 0.000 2.440 82 A HA 0.405 4.725 4.320 0.000 0.000 0.251 82 A C -1.258 175.881 177.584 -0.741 0.000 1.089 82 A CA -1.180 50.164 52.037 -1.155 0.000 0.779 82 A CB 0.064 18.678 19.000 -0.644 0.000 1.022 82 A HN 0.131 nan 8.150 nan 0.000 0.492 83 P HA 0.122 nan 4.420 nan 0.000 0.229 83 P C 0.711 177.858 177.300 -0.255 0.000 1.160 83 P CA 1.371 64.221 63.100 -0.416 0.000 0.777 83 P CB 0.321 31.819 31.700 -0.338 0.000 0.814 84 G N -0.423 108.230 108.800 -0.245 0.000 2.921 84 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 84 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 84 G C -3.006 171.801 174.900 -0.155 0.000 1.370 84 G CA -1.177 43.834 45.100 -0.149 0.000 0.847 84 G HN -0.203 nan 8.290 nan 0.000 0.532 85 P HA 0.431 nan 4.420 nan 0.000 0.277 85 P C -0.934 176.267 177.300 -0.165 0.000 1.240 85 P CA -0.295 62.727 63.100 -0.129 0.000 0.798 85 P CB 1.646 33.294 31.700 -0.087 0.000 0.979 86 L N 1.994 123.038 121.223 -0.297 0.000 2.488 86 L HA 0.347 4.687 4.340 0.000 0.000 0.250 86 L C 0.242 176.754 176.870 -0.598 0.000 1.280 86 L CA -0.190 54.257 54.840 -0.656 0.000 0.929 86 L CB 0.446 41.947 42.059 -0.929 0.000 1.200 86 L HN 0.392 nan 8.230 nan 0.000 0.495 87 E N 2.586 122.684 120.200 -0.171 0.000 2.266 87 E HA 0.654 5.005 4.350 0.000 0.000 0.268 87 E C -1.128 175.508 176.600 0.061 0.000 0.879 87 E CA -0.964 55.390 56.400 -0.077 0.000 0.762 87 E CB 2.719 32.356 29.700 -0.104 0.000 1.199 87 E HN 0.225 nan 8.360 nan 0.000 0.422 88 L N 1.940 123.097 121.223 -0.110 0.000 2.282 88 L HA 0.309 4.649 4.340 0.000 0.000 0.288 88 L C -0.245 176.503 176.870 -0.204 0.000 1.033 88 L CA -0.955 53.700 54.840 -0.308 0.000 0.807 88 L CB 1.009 42.564 42.059 -0.840 0.000 1.209 88 L HN 0.577 nan 8.230 nan 0.000 0.423 89 D N 3.964 124.337 120.400 -0.045 0.000 2.422 89 D HA 0.163 4.803 4.640 0.000 0.000 0.227 89 D C 0.677 176.987 176.300 0.016 0.000 1.190 89 D CA -0.030 53.953 54.000 -0.029 0.000 0.905 89 D CB 0.893 41.700 40.800 0.013 0.000 1.034 89 D HN 0.426 nan 8.370 nan 0.000 0.507 90 L N 2.803 123.951 121.223 -0.126 0.000 2.599 90 L HA 0.015 4.355 4.340 0.000 0.000 0.230 90 L C 2.204 179.022 176.870 -0.087 0.000 1.141 90 L CA 0.569 55.318 54.840 -0.152 0.000 0.877 90 L CB -0.288 41.488 42.059 -0.471 0.000 1.009 90 L HN 0.424 nan 8.230 nan 0.000 0.447 91 T N -3.514 111.003 114.554 -0.061 0.000 3.067 91 T HA 0.105 4.455 4.350 0.000 0.000 0.257 91 T C 1.188 175.880 174.700 -0.013 0.000 1.105 91 T CA 0.463 62.542 62.100 -0.035 0.000 1.104 91 T CB 0.080 68.925 68.868 -0.039 0.000 0.925 91 T HN 0.266 nan 8.240 nan 0.000 0.498 92 G N 0.612 109.412 108.800 0.001 0.000 2.829 92 G HA2 0.377 4.337 3.960 0.000 0.000 0.173 92 G HA3 0.377 4.337 3.960 0.000 0.000 0.173 92 G C -1.009 173.877 174.900 -0.022 0.000 1.476 92 G CA -0.412 44.685 45.100 -0.003 0.000 1.072 92 G HN 0.323 nan 8.290 nan 0.000 0.577 93 D N 0.102 120.465 120.400 -0.061 0.000 2.313 93 D HA 0.242 4.882 4.640 0.000 0.000 0.239 93 D C 1.546 177.686 176.300 -0.267 0.000 1.142 93 D CA -0.272 53.660 54.000 -0.113 0.000 0.847 93 D CB 1.308 42.047 40.800 -0.101 0.000 1.082 93 D HN 0.127 nan 8.370 nan 0.000 0.480 94 L N 2.775 123.853 121.223 -0.242 0.000 2.240 94 L HA -0.049 4.291 4.340 0.000 0.000 0.211 94 L C 1.971 178.452 176.870 -0.648 0.000 1.106 94 L CA 0.414 54.996 54.840 -0.430 0.000 0.793 94 L CB -0.115 41.942 42.059 -0.004 0.000 0.927 94 L HN 0.369 nan 8.230 nan 0.000 0.446 95 E N 0.348 120.350 120.200 -0.330 0.000 2.171 95 E HA -0.175 4.175 4.350 0.000 0.000 0.197 95 E C 2.251 178.654 176.600 -0.328 0.000 0.997 95 E CA 0.986 57.242 56.400 -0.240 0.000 0.810 95 E CB -0.161 29.463 29.700 -0.125 0.000 0.738 95 E HN 0.230 nan 8.360 nan 0.000 0.467 96 S N -0.220 115.206 115.700 -0.456 0.000 2.404 96 S HA -0.227 4.244 4.470 0.000 0.000 0.230 96 S C 1.478 175.964 174.600 -0.190 0.000 1.046 96 S CA 1.923 59.938 58.200 -0.308 0.000 1.135 96 S CB -0.564 62.471 63.200 -0.276 0.000 1.056 96 S HN 0.555 nan 8.310 nan 0.000 0.426 97 F N 0.270 120.235 119.950 0.025 0.000 2.731 97 F HA 0.441 4.968 4.527 0.001 0.000 0.304 97 F C 1.527 177.352 175.800 0.042 0.000 1.133 97 F CA -0.313 57.694 58.000 0.012 0.000 1.380 97 F CB -0.196 38.791 39.000 -0.022 0.000 1.079 97 F HN -0.032 nan 8.300 nan 0.000 0.550 98 K N 0.791 121.272 120.400 0.135 0.000 2.288 98 K HA 0.020 4.340 4.320 0.000 0.000 0.201 98 K C 0.643 177.300 176.600 0.096 0.000 1.048 98 K CA 0.646 57.021 56.287 0.148 0.000 0.956 98 K CB 0.126 32.666 32.500 0.066 0.000 0.746 98 K HN 0.114 nan 8.250 nan 0.000 0.461 99 K N 1.255 121.697 120.400 0.070 0.000 3.167 99 K HA 0.221 4.542 4.320 0.000 0.000 0.208 99 K C -0.667 175.969 176.600 0.061 0.000 1.159 99 K CA 0.048 56.365 56.287 0.050 0.000 1.018 99 K CB 1.217 33.732 32.500 0.025 0.000 0.927 99 K HN 0.140 nan 8.250 nan 0.000 0.476 100 Q N -0.506 119.345 119.800 0.084 0.000 2.501 100 Q HA 0.466 4.807 4.340 0.000 0.000 0.288 100 Q C -1.124 174.898 176.000 0.036 0.000 1.051 100 Q CA -0.712 55.132 55.803 0.069 0.000 0.788 100 Q CB 2.679 31.470 28.738 0.088 0.000 1.469 100 Q HN 0.002 nan 8.270 nan 0.000 0.416 101 S N 0.272 115.980 115.700 0.014 0.000 2.540 101 S HA 0.635 5.106 4.470 0.000 0.000 0.275 101 S C -1.644 173.004 174.600 0.080 0.000 1.123 101 S CA -0.548 57.668 58.200 0.027 0.000 0.907 101 S CB 0.614 63.872 63.200 0.096 0.000 1.081 101 S HN 0.359 nan 8.310 nan 0.000 0.476 102 F N 2.584 122.659 119.950 0.208 0.000 2.438 102 F HA 0.368 4.895 4.527 0.000 0.000 0.356 102 F C 0.449 176.339 175.800 0.150 0.000 1.099 102 F CA -0.974 57.131 58.000 0.174 0.000 1.185 102 F CB 0.589 39.711 39.000 0.203 0.000 1.115 102 F HN 0.133 nan 8.300 nan 0.000 0.526 103 V N 5.731 125.863 119.914 0.363 0.000 2.498 103 V HA 0.321 4.441 4.120 0.000 0.000 0.279 103 V C 0.115 176.359 176.094 0.251 0.000 1.048 103 V CA -0.609 61.839 62.300 0.246 0.000 0.967 103 V CB 1.295 33.251 31.823 0.221 0.000 0.988 103 V HN 0.496 nan 8.190 nan 0.000 0.473 104 L N 4.494 125.756 121.223 0.064 0.000 2.341 104 L HA 0.521 4.861 4.340 0.000 0.000 0.278 104 L C 0.140 176.714 176.870 -0.493 0.000 1.005 104 L CA -0.697 54.061 54.840 -0.137 0.000 0.818 104 L CB 1.838 43.824 42.059 -0.121 0.000 1.259 104 L HN 0.550 nan 8.230 nan 0.000 0.418 105 K N 3.491 123.165 120.400 -1.211 0.000 2.447 105 K HA 0.044 4.364 4.320 0.000 0.000 0.281 105 K C 0.077 176.414 176.600 -0.438 0.000 1.031 105 K CA -0.250 55.477 56.287 -0.933 0.000 1.019 105 K CB 0.529 32.210 32.500 -1.366 0.000 0.918 105 K HN 0.627 nan 8.250 nan 0.000 0.476 106 E N 3.190 123.241 120.200 -0.249 0.000 2.604 106 E HA -0.082 4.268 4.350 0.000 0.000 0.267 106 E C 0.776 177.326 176.600 -0.084 0.000 0.970 106 E CA 0.376 56.704 56.400 -0.120 0.000 0.956 106 E CB 0.105 29.762 29.700 -0.072 0.000 0.939 106 E HN 0.858 nan 8.360 nan 0.000 0.465 107 G N 1.528 110.315 108.800 -0.020 0.000 2.284 107 G HA2 -0.372 3.588 3.960 0.000 0.000 0.261 107 G HA3 -0.372 3.588 3.960 0.000 0.000 0.261 107 G C 0.442 175.371 174.900 0.048 0.000 0.997 107 G CA 0.284 45.392 45.100 0.012 0.000 0.621 107 G HN 1.242 nan 8.290 nan 0.000 0.534 108 V N -0.945 119.002 119.914 0.055 0.000 2.811 108 V HA 0.650 4.770 4.120 0.000 0.000 0.302 108 V C 0.459 176.677 176.094 0.206 0.000 1.063 108 V CA -0.593 61.788 62.300 0.135 0.000 1.088 108 V CB 1.230 33.175 31.823 0.203 0.000 0.982 108 V HN 0.401 nan 8.190 nan 0.000 0.485 109 E N 3.286 123.589 120.200 0.172 0.000 2.349 109 E HA 0.604 4.954 4.350 0.000 0.000 0.262 109 E C -1.082 175.663 176.600 0.241 0.000 1.088 109 E CA -0.239 56.248 56.400 0.145 0.000 0.899 109 E CB 1.335 31.059 29.700 0.041 0.000 1.044 109 E HN 0.924 nan 8.360 nan 0.000 0.420 110 Y N -1.892 118.426 120.300 0.030 0.000 2.604 110 Y HA 0.529 5.080 4.550 0.001 0.000 0.331 110 Y C -1.238 174.661 175.900 -0.001 0.000 1.158 110 Y CA -1.262 56.849 58.100 0.018 0.000 1.056 110 Y CB 0.985 39.469 38.460 0.040 0.000 1.330 110 Y HN 0.297 nan 8.280 nan 0.000 0.457 111 R N 2.057 122.568 120.500 0.018 0.000 2.832 111 R HA 0.765 5.105 4.340 0.000 0.000 0.271 111 R C -1.379 174.967 176.300 0.076 0.000 0.996 111 R CA -1.173 54.894 56.100 -0.054 0.000 0.977 111 R CB 2.613 32.849 30.300 -0.107 0.000 1.168 111 R HN 0.757 nan 8.270 nan 0.000 0.482 112 I N 1.414 121.991 120.570 0.012 0.000 2.354 112 I HA 0.276 4.447 4.170 0.000 0.000 0.292 112 I C -0.098 175.937 176.117 -0.138 0.000 0.989 112 I CA -0.413 60.884 61.300 -0.004 0.000 1.188 112 I CB 1.515 39.574 38.000 0.098 0.000 1.342 112 I HN 0.256 nan 8.210 nan 0.000 0.457 113 K N 7.210 127.529 120.400 -0.134 0.000 2.265 113 K HA 0.505 4.826 4.320 0.000 0.000 0.267 113 K C -1.160 175.358 176.600 -0.136 0.000 0.994 113 K CA -0.627 55.574 56.287 -0.143 0.000 0.860 113 K CB 0.943 33.367 32.500 -0.127 0.000 1.099 113 K HN 0.436 nan 8.250 nan 0.000 0.448 114 I N 3.025 123.542 120.570 -0.088 0.000 2.339 114 I HA 0.215 4.385 4.170 0.000 0.000 0.290 114 I C -0.107 176.016 176.117 0.010 0.000 0.994 114 I CA -0.493 60.744 61.300 -0.104 0.000 1.191 114 I CB 1.278 39.182 38.000 -0.160 0.000 1.343 114 I HN 0.496 nan 8.210 nan 0.000 0.458 115 S N 7.164 122.815 115.700 -0.082 0.000 2.475 115 S HA 0.837 5.308 4.470 0.000 0.000 0.298 115 S C -0.617 173.964 174.600 -0.030 0.000 1.119 115 S CA -0.446 57.709 58.200 -0.075 0.000 1.085 115 S CB 1.286 64.405 63.200 -0.135 0.000 1.028 115 S HN 0.446 nan 8.310 nan 0.000 0.489 116 F N 0.263 120.109 119.950 -0.173 0.000 2.665 116 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 116 F C -0.872 174.910 175.800 -0.030 0.000 1.112 116 F CA -1.436 56.470 58.000 -0.157 0.000 0.972 116 F CB 1.132 39.998 39.000 -0.223 0.000 1.295 116 F HN 0.539 nan 8.300 nan 0.000 0.440 117 R N 1.844 122.395 120.500 0.085 0.000 2.532 117 R HA 0.866 5.207 4.340 0.000 0.000 0.295 117 R C -2.047 174.366 176.300 0.190 0.000 0.968 117 R CA -0.936 55.197 56.100 0.055 0.000 0.916 117 R CB 2.029 32.313 30.300 -0.027 0.000 1.124 117 R HN 0.604 nan 8.270 nan 0.000 0.463 118 V N 3.946 124.000 119.914 0.233 0.000 2.347 118 V HA 0.172 4.292 4.120 0.000 0.000 0.280 118 V C 0.104 176.283 176.094 0.142 0.000 1.021 118 V CA -0.797 61.636 62.300 0.223 0.000 0.847 118 V CB 1.160 33.174 31.823 0.317 0.000 0.990 118 V HN 0.874 nan 8.190 nan 0.000 0.444 119 N N 3.263 122.022 118.700 0.099 0.000 2.349 119 N HA 0.114 4.855 4.740 0.000 0.000 0.180 119 N C 1.509 177.058 175.510 0.065 0.000 1.024 119 N CA 0.936 54.025 53.050 0.066 0.000 0.869 119 N CB 0.464 38.982 38.487 0.052 0.000 1.022 119 N HN 0.562 nan 8.380 nan 0.000 0.433 120 R N -0.455 120.088 120.500 0.071 0.000 2.551 120 R HA 0.292 4.632 4.340 0.000 0.000 0.202 120 R C -0.210 176.130 176.300 0.067 0.000 0.861 120 R CA 0.147 56.284 56.100 0.061 0.000 1.018 120 R CB 1.168 31.499 30.300 0.052 0.000 1.435 120 R HN 0.122 nan 8.270 nan 0.000 0.659 121 E N 0.644 120.890 120.200 0.076 0.000 2.343 121 E HA 0.327 4.677 4.350 0.000 0.000 0.270 121 E C -0.926 175.728 176.600 0.090 0.000 0.895 121 E CA -0.737 55.707 56.400 0.074 0.000 0.767 121 E CB 2.758 32.498 29.700 0.065 0.000 1.248 121 E HN -0.031 nan 8.360 nan 0.000 0.440 122 I N 2.099 122.719 120.570 0.083 0.000 2.775 122 I HA -0.024 4.147 4.170 0.000 0.000 0.290 122 I C -0.437 175.730 176.117 0.084 0.000 1.203 122 I CA 0.359 61.711 61.300 0.087 0.000 1.433 122 I CB 0.448 38.486 38.000 0.064 0.000 1.354 122 I HN 0.183 nan 8.210 nan 0.000 0.579 123 V N 5.781 125.754 119.914 0.098 0.000 2.864 123 V HA 0.542 4.663 4.120 0.000 0.000 0.314 123 V C -0.239 175.899 176.094 0.074 0.000 1.073 123 V CA -0.462 61.895 62.300 0.094 0.000 0.956 123 V CB 2.130 34.013 31.823 0.100 0.000 1.023 123 V HN 0.872 nan 8.190 nan 0.000 0.435 124 S N 0.702 116.430 115.700 0.047 0.000 2.595 124 S HA 0.769 5.239 4.470 0.000 0.000 0.281 124 S C 0.407 175.005 174.600 -0.003 0.000 1.117 124 S CA -0.069 58.143 58.200 0.019 0.000 0.873 124 S CB 1.760 64.962 63.200 0.003 0.000 1.108 124 S HN 2.383 nan 8.310 nan 0.000 0.477 125 G N 1.340 110.127 108.800 -0.021 0.000 2.221 125 G HA2 -0.199 3.761 3.960 0.000 0.000 0.265 125 G HA3 -0.199 3.761 3.960 0.000 0.000 0.265 125 G C 0.100 174.946 174.900 -0.090 0.000 1.041 125 G CA 0.141 45.213 45.100 -0.047 0.000 0.807 125 G HN 0.658 nan 8.290 nan 0.000 0.502 126 M N -0.431 119.107 119.600 -0.104 0.000 2.249 126 M HA 0.323 4.803 4.480 0.000 0.000 0.340 126 M C 0.579 176.681 176.300 -0.330 0.000 1.166 126 M CA 0.914 56.044 55.300 -0.284 0.000 1.115 126 M CB 0.942 33.328 32.600 -0.358 0.000 1.606 126 M HN 0.360 nan 8.290 nan 0.000 0.448 127 K N 2.561 122.693 120.400 -0.448 0.000 2.550 127 K HA 0.282 4.603 4.320 0.000 0.000 0.252 127 K C -2.107 174.395 176.600 -0.164 0.000 0.943 127 K CA -0.586 55.554 56.287 -0.245 0.000 0.806 127 K CB 2.020 34.423 32.500 -0.161 0.000 1.289 127 K HN 0.545 nan 8.250 nan 0.000 0.435 128 Y N 5.707 125.989 120.300 -0.031 0.000 2.331 128 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 128 Y C -1.115 174.927 175.900 0.237 0.000 0.976 128 Y CA -0.914 57.330 58.100 0.241 0.000 1.137 128 Y CB 0.707 39.415 38.460 0.414 0.000 1.172 128 Y HN 0.425 nan 8.280 nan 0.000 0.478 129 I N 6.677 126.990 120.570 -0.429 0.000 2.406 129 I HA 0.354 4.524 4.170 0.000 0.000 0.290 129 I C -0.880 174.867 176.117 -0.616 0.000 0.999 129 I CA -0.802 60.236 61.300 -0.437 0.000 1.124 129 I CB 1.770 39.622 38.000 -0.246 0.000 1.289 129 I HN 0.488 nan 8.210 nan 0.000 0.441 130 Q N 5.503 125.001 119.800 -0.505 0.000 2.331 130 Q HA 0.463 4.803 4.340 0.000 0.000 0.267 130 Q C -1.139 174.628 176.000 -0.388 0.000 1.006 130 Q CA -0.741 54.873 55.803 -0.314 0.000 0.818 130 Q CB 2.506 31.219 28.738 -0.041 0.000 1.276 130 Q HN 0.549 nan 8.270 nan 0.000 0.450 131 H N 1.512 120.517 119.070 -0.110 0.000 2.459 131 H HA 0.370 4.927 4.556 0.001 0.000 0.332 131 H C -0.485 174.756 175.328 -0.145 0.000 1.094 131 H CA -0.329 55.632 56.048 -0.146 0.000 1.224 131 H CB 1.672 31.380 29.762 -0.089 0.000 1.449 131 H HN 0.456 nan 8.280 nan 0.000 0.484 132 T N 3.673 118.136 114.554 -0.152 0.000 2.855 132 T HA 0.427 4.777 4.350 0.000 0.000 0.281 132 T C -0.703 173.863 174.700 -0.223 0.000 1.007 132 T CA -0.575 61.475 62.100 -0.082 0.000 1.009 132 T CB 0.767 69.626 68.868 -0.014 0.000 0.983 132 T HN 0.353 nan 8.240 nan 0.000 0.455 133 Y N 0.928 121.240 120.300 0.019 0.000 2.512 133 Y HA 0.592 5.143 4.550 0.001 0.000 0.348 133 Y C 0.426 176.306 175.900 -0.035 0.000 0.990 133 Y CA -1.258 56.838 58.100 -0.007 0.000 1.033 133 Y CB 1.856 40.297 38.460 -0.032 0.000 1.259 133 Y HN 0.339 nan 8.280 nan 0.000 0.461 134 R N 1.702 122.240 120.500 0.063 0.000 2.480 134 R HA 0.414 4.754 4.340 0.000 0.000 0.306 134 R C -0.605 175.680 176.300 -0.025 0.000 0.958 134 R CA -1.128 54.931 56.100 -0.068 0.000 0.861 134 R CB 1.671 31.850 30.300 -0.202 0.000 1.171 134 R HN 0.692 nan 8.270 nan 0.000 0.445 135 K N 1.166 121.541 120.400 -0.042 0.000 3.071 135 K HA -0.273 4.048 4.320 0.000 0.000 0.262 135 K C 0.601 177.199 176.600 -0.003 0.000 0.977 135 K CA 0.842 57.111 56.287 -0.030 0.000 0.721 135 K CB -1.341 31.136 32.500 -0.039 0.000 1.293 135 K HN 1.236 nan 8.250 nan 0.000 0.475 136 G N -1.653 107.159 108.800 0.019 0.000 2.179 136 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 136 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 136 G C 0.151 175.129 174.900 0.129 0.000 0.977 136 G CA 0.154 45.266 45.100 0.021 0.000 0.641 136 G HN 0.263 nan 8.290 nan 0.000 0.533 137 V N 0.514 120.524 119.914 0.160 0.000 2.667 137 V HA 0.594 4.715 4.120 0.000 0.000 0.308 137 V C 0.526 176.710 176.094 0.151 0.000 1.048 137 V CA -0.804 61.587 62.300 0.151 0.000 0.928 137 V CB 1.926 33.778 31.823 0.047 0.000 1.004 137 V HN 0.381 nan 8.190 nan 0.000 0.444 138 K N 3.345 123.746 120.400 0.002 0.000 2.276 138 K HA 0.407 4.727 4.320 0.000 0.000 0.285 138 K C 0.646 177.117 176.600 -0.214 0.000 1.062 138 K CA -0.347 55.696 56.287 -0.406 0.000 0.918 138 K CB 0.739 32.940 32.500 -0.499 0.000 1.055 138 K HN 0.773 nan 8.250 nan 0.000 0.477 139 I N -0.530 119.921 120.570 -0.198 0.000 3.968 139 I HA 0.383 4.553 4.170 0.000 0.000 0.328 139 I C -0.449 175.615 176.117 -0.089 0.000 1.290 139 I CA -0.264 60.981 61.300 -0.092 0.000 1.163 139 I CB 0.450 38.441 38.000 -0.016 0.000 1.024 139 I HN 0.473 nan 8.210 nan 0.000 0.413 140 D N 1.038 121.353 120.400 -0.142 0.000 2.706 140 D HA 0.334 4.974 4.640 0.000 0.000 0.227 140 D C -1.549 174.663 176.300 -0.147 0.000 1.233 140 D CA -0.579 53.355 54.000 -0.111 0.000 0.768 140 D CB 1.806 42.563 40.800 -0.072 0.000 1.490 140 D HN 0.108 nan 8.370 nan 0.000 0.458 141 K N 2.265 122.574 120.400 -0.152 0.000 2.502 141 K HA 0.618 4.938 4.320 0.000 0.000 0.254 141 K C -1.498 174.950 176.600 -0.254 0.000 0.947 141 K CA -0.468 55.665 56.287 -0.257 0.000 0.834 141 K CB 1.384 33.771 32.500 -0.188 0.000 1.112 141 K HN 0.507 nan 8.250 nan 0.000 0.427 142 T N 2.004 116.372 114.554 -0.310 0.000 2.841 142 T HA 0.348 4.698 4.350 0.000 0.000 0.283 142 T C -1.128 173.313 174.700 -0.432 0.000 1.000 142 T CA -0.914 60.967 62.100 -0.364 0.000 0.977 142 T CB 1.609 70.246 68.868 -0.384 0.000 0.979 142 T HN 0.396 nan 8.240 nan 0.000 0.446 143 D N 1.238 121.375 120.400 -0.437 0.000 2.256 143 D HA 0.472 5.112 4.640 0.000 0.000 0.246 143 D C -1.110 174.966 176.300 -0.373 0.000 1.042 143 D CA -0.250 53.568 54.000 -0.303 0.000 0.841 143 D CB 1.185 41.867 40.800 -0.197 0.000 1.223 143 D HN 0.485 nan 8.370 nan 0.000 0.470 144 Y N 0.989 121.320 120.300 0.052 0.000 2.326 144 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 144 Y C 0.315 176.213 175.900 -0.003 0.000 0.973 144 Y CA -1.015 57.177 58.100 0.154 0.000 1.162 144 Y CB 1.452 40.177 38.460 0.441 0.000 1.147 144 Y HN 0.106 nan 8.280 nan 0.000 0.456 145 M N 4.058 123.720 119.600 0.104 0.000 2.251 145 M HA 0.076 4.556 4.480 0.000 0.000 0.346 145 M C 0.458 176.646 176.300 -0.186 0.000 1.499 145 M CA 0.287 55.572 55.300 -0.025 0.000 1.128 145 M CB 0.808 33.418 32.600 0.015 0.000 1.809 145 M HN 0.748 nan 8.290 nan 0.000 0.464 146 V N 3.623 123.315 119.914 -0.369 0.000 2.599 146 V HA 0.300 4.420 4.120 0.000 0.000 0.245 146 V C 1.322 177.449 176.094 0.056 0.000 1.046 146 V CA 1.181 63.203 62.300 -0.464 0.000 1.065 146 V CB -0.676 30.827 31.823 -0.534 0.000 0.703 146 V HN 1.079 nan 8.190 nan 0.000 0.464 147 G N -0.118 108.710 108.800 0.046 0.000 2.384 147 G HA2 -0.087 3.873 3.960 0.000 0.000 0.204 147 G HA3 -0.087 3.873 3.960 0.000 0.000 0.204 147 G C -0.474 174.465 174.900 0.065 0.000 1.237 147 G CA -0.183 44.934 45.100 0.029 0.000 1.060 147 G HN 0.345 nan 8.290 nan 0.000 0.514 148 S N -0.307 115.288 115.700 -0.175 0.000 2.472 148 S HA 0.842 5.313 4.470 0.000 0.000 0.303 148 S C -1.273 173.052 174.600 -0.459 0.000 1.099 148 S CA -0.308 57.814 58.200 -0.130 0.000 1.077 148 S CB 1.417 64.550 63.200 -0.112 0.000 1.031 148 S HN 0.613 nan 8.310 nan 0.000 0.487 149 Y N -0.226 120.027 120.300 -0.079 0.000 2.562 149 Y HA 0.654 5.205 4.550 0.002 0.000 0.345 149 Y C 0.532 176.420 175.900 -0.021 0.000 1.045 149 Y CA -0.961 57.050 58.100 -0.148 0.000 1.028 149 Y CB 2.006 40.282 38.460 -0.307 0.000 1.297 149 Y HN 0.799 nan 8.280 nan 0.000 0.463 150 G N 1.134 110.050 108.800 0.193 0.000 2.568 150 G HA2 0.685 4.645 3.960 0.000 0.000 0.313 150 G HA3 0.685 4.645 3.960 0.000 0.000 0.313 150 G C -3.101 171.974 174.900 0.292 0.000 1.227 150 G CA -2.129 43.091 45.100 0.200 0.000 0.979 150 G HN 0.278 nan 8.290 nan 0.000 0.486 151 P HA 0.342 nan 4.420 nan 0.000 0.279 151 P C -0.752 176.632 177.300 0.140 0.000 1.239 151 P CA -0.156 63.051 63.100 0.177 0.000 0.789 151 P CB 1.425 33.192 31.700 0.112 0.000 0.933 152 R N 0.519 121.071 120.500 0.087 0.000 2.728 152 R HA 0.647 4.987 4.340 0.000 0.000 0.274 152 R C 0.093 176.349 176.300 -0.074 0.000 1.032 152 R CA -0.841 55.253 56.100 -0.010 0.000 0.866 152 R CB 0.057 30.318 30.300 -0.064 0.000 1.263 152 R HN 0.189 nan 8.270 nan 0.000 0.475 153 A N 1.174 123.940 122.820 -0.090 0.000 1.872 153 A HA 0.282 4.602 4.320 0.000 0.000 0.214 153 A C 1.099 178.595 177.584 -0.146 0.000 1.187 153 A CA 1.299 53.281 52.037 -0.092 0.000 0.614 153 A CB -0.698 18.260 19.000 -0.070 0.000 0.826 153 A HN 0.836 nan 8.150 nan 0.000 0.442 154 A N -0.345 122.348 122.820 -0.211 0.000 2.340 154 A HA 0.614 4.934 4.320 0.000 0.000 0.268 154 A C 0.655 177.993 177.584 -0.410 0.000 1.100 154 A CA 0.009 51.891 52.037 -0.260 0.000 0.803 154 A CB -0.132 18.725 19.000 -0.239 0.000 1.043 154 A HN 1.388 nan 8.150 nan 0.000 0.488 155 A N 1.380 124.004 122.820 -0.326 0.000 2.531 155 A HA 0.448 4.768 4.320 0.000 0.000 0.236 155 A C -0.379 176.908 177.584 -0.496 0.000 1.062 155 A CA 0.313 52.134 52.037 -0.361 0.000 0.760 155 A CB -0.339 18.520 19.000 -0.235 0.000 0.995 155 A HN 0.676 nan 8.150 nan 0.000 0.501 156 Y N 0.438 120.382 120.300 -0.593 0.000 2.326 156 Y HA 0.444 4.995 4.550 0.001 0.000 0.324 156 Y C 0.847 176.393 175.900 -0.590 0.000 1.291 156 Y CA -0.228 57.489 58.100 -0.638 0.000 1.348 156 Y CB 1.015 38.921 38.460 -0.923 0.000 1.294 156 Y HN 0.623 nan 8.280 nan 0.000 0.525 157 E N 1.672 121.825 120.200 -0.078 0.000 2.248 157 E HA 0.295 4.645 4.350 0.000 0.000 0.267 157 E C -1.842 174.900 176.600 0.237 0.000 0.877 157 E CA -0.797 55.617 56.400 0.023 0.000 0.759 157 E CB 2.726 32.418 29.700 -0.014 0.000 1.182 157 E HN 0.431 nan 8.360 nan 0.000 0.418 158 F N 2.612 122.656 119.950 0.156 0.000 2.482 158 F HA 0.465 4.991 4.527 -0.000 0.000 0.331 158 F C -1.665 174.164 175.800 0.048 0.000 1.115 158 F CA -0.999 57.106 58.000 0.175 0.000 0.955 158 F CB 0.863 40.031 39.000 0.280 0.000 1.136 158 F HN 0.317 nan 8.300 nan 0.000 0.452 159 L N 4.743 125.479 121.223 -0.812 0.000 2.341 159 L HA 0.466 4.806 4.340 0.000 0.000 0.278 159 L C 0.255 176.498 176.870 -1.044 0.000 1.005 159 L CA -0.555 53.857 54.840 -0.713 0.000 0.818 159 L CB 2.089 43.933 42.059 -0.358 0.000 1.259 159 L HN 0.798 nan 8.230 nan 0.000 0.418 160 T N 0.723 114.870 114.554 -0.679 0.000 2.802 160 T HA 0.391 4.741 4.350 0.000 0.000 0.305 160 T C -2.373 172.172 174.700 -0.258 0.000 1.053 160 T CA -1.335 60.485 62.100 -0.467 0.000 1.058 160 T CB 0.356 68.973 68.868 -0.417 0.000 0.988 160 T HN 0.264 nan 8.240 nan 0.000 0.539 161 P HA 0.155 nan 4.420 nan 0.000 0.268 161 P C -0.396 176.833 177.300 -0.118 0.000 1.208 161 P CA -0.472 62.592 63.100 -0.059 0.000 0.777 161 P CB 0.267 31.991 31.700 0.040 0.000 0.875 162 V N 3.412 123.254 119.914 -0.120 0.000 2.599 162 V HA 0.007 4.127 4.120 0.000 0.000 0.300 162 V C 0.925 176.890 176.094 -0.216 0.000 1.034 162 V CA 0.835 63.033 62.300 -0.170 0.000 1.115 162 V CB -0.435 31.323 31.823 -0.109 0.000 0.934 162 V HN 0.655 nan 8.190 nan 0.000 0.485 163 E N 4.613 124.560 120.200 -0.422 0.000 2.393 163 E HA 0.630 4.980 4.350 0.000 0.000 0.265 163 E C -0.957 175.405 176.600 -0.396 0.000 0.941 163 E CA -0.989 55.159 56.400 -0.420 0.000 0.801 163 E CB 2.777 32.224 29.700 -0.423 0.000 1.313 163 E HN 0.618 nan 8.360 nan 0.000 0.435 164 E N 0.495 120.616 120.200 -0.131 0.000 2.234 164 E HA 0.513 4.863 4.350 0.000 0.000 0.266 164 E C -1.280 175.442 176.600 0.202 0.000 0.877 164 E CA -0.857 55.577 56.400 0.055 0.000 0.758 164 E CB 1.911 31.624 29.700 0.022 0.000 1.170 164 E HN 0.642 nan 8.360 nan 0.000 0.415 165 A N 5.254 128.251 122.820 0.296 0.000 2.425 165 A HA 0.414 4.734 4.320 0.000 0.000 0.249 165 A C -2.266 175.358 177.584 0.067 0.000 1.084 165 A CA -1.009 51.136 52.037 0.179 0.000 0.781 165 A CB -0.005 19.032 19.000 0.061 0.000 1.019 165 A HN 0.479 nan 8.150 nan 0.000 0.490 166 P HA 0.462 nan 4.420 nan 0.000 0.276 166 P C -0.742 176.575 177.300 0.027 0.000 1.261 166 P CA -0.446 62.676 63.100 0.037 0.000 0.800 166 P CB 0.732 32.463 31.700 0.052 0.000 1.066 167 K N -0.614 119.803 120.400 0.027 0.000 2.385 167 K HA 0.696 5.016 4.320 0.000 0.000 0.248 167 K C -0.560 176.052 176.600 0.020 0.000 0.955 167 K CA -0.210 56.085 56.287 0.013 0.000 0.816 167 K CB 1.648 34.154 32.500 0.008 0.000 1.250 167 K HN 0.883 nan 8.250 nan 0.000 0.434 168 G N 1.546 110.353 108.800 0.012 0.000 2.497 168 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 168 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 168 G C 0.189 175.098 174.900 0.015 0.000 1.288 168 G CA -0.148 44.960 45.100 0.013 0.000 0.899 168 G HN 0.621 nan 8.290 nan 0.000 0.608 169 M N 0.038 119.644 119.600 0.010 0.000 2.159 169 M HA -0.039 4.441 4.480 0.000 0.000 0.263 169 M C 2.150 178.455 176.300 0.008 0.000 1.063 169 M CA 1.621 56.925 55.300 0.007 0.000 1.110 169 M CB -0.448 32.153 32.600 0.002 0.000 1.374 169 M HN 0.526 nan 8.290 nan 0.000 0.411 170 L N 0.815 122.046 121.223 0.012 0.000 1.994 170 L HA -0.101 4.239 4.340 0.000 0.000 0.208 170 L C 2.894 179.778 176.870 0.023 0.000 1.071 170 L CA 2.254 57.100 54.840 0.010 0.000 0.745 170 L CB -2.217 39.851 42.059 0.013 0.000 0.892 170 L HN 0.385 nan 8.230 nan 0.000 0.431 171 A N -0.861 121.997 122.820 0.065 0.000 2.015 171 A HA -0.112 4.208 4.320 0.000 0.000 0.219 171 A C 1.621 179.317 177.584 0.187 0.000 1.163 171 A CA 0.326 52.454 52.037 0.153 0.000 0.646 171 A CB -0.325 18.758 19.000 0.138 0.000 0.806 171 A HN 0.276 nan 8.150 nan 0.000 0.448 172 R N -1.183 119.373 120.500 0.094 0.000 2.827 172 R HA 0.394 4.734 4.340 0.000 0.000 0.269 172 R C 1.024 177.356 176.300 0.053 0.000 1.048 172 R CA 0.962 57.110 56.100 0.081 0.000 1.173 172 R CB 0.031 30.349 30.300 0.030 0.000 1.070 172 R HN 0.666 nan 8.270 nan 0.000 0.498 173 G N 0.318 109.153 108.800 0.059 0.000 2.451 173 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 173 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 173 G C -0.904 174.015 174.900 0.032 0.000 1.248 173 G CA -0.511 44.596 45.100 0.011 0.000 0.989 173 G HN 0.558 nan 8.290 nan 0.000 0.559 174 S N -0.145 115.510 115.700 -0.074 0.000 2.554 174 S HA 0.774 5.245 4.470 0.000 0.000 0.278 174 S C -1.116 173.342 174.600 -0.237 0.000 1.242 174 S CA -0.106 58.067 58.200 -0.046 0.000 1.051 174 S CB 0.866 64.035 63.200 -0.051 0.000 0.986 174 S HN 0.567 nan 8.310 nan 0.000 0.502 175 Y N 0.458 120.745 120.300 -0.021 0.000 2.524 175 Y HA 0.514 5.064 4.550 0.001 0.000 0.347 175 Y C 0.123 175.976 175.900 -0.078 0.000 1.005 175 Y CA -0.907 57.169 58.100 -0.040 0.000 1.025 175 Y CB 1.882 40.304 38.460 -0.062 0.000 1.275 175 Y HN 0.603 nan 8.280 nan 0.000 0.460 176 S N 3.595 119.346 115.700 0.084 0.000 2.521 176 S HA 0.834 5.304 4.470 0.000 0.000 0.295 176 S C -1.508 173.072 174.600 -0.034 0.000 1.098 176 S CA -0.661 57.523 58.200 -0.026 0.000 0.999 176 S CB 0.881 64.065 63.200 -0.026 0.000 1.034 176 S HN 0.473 nan 8.310 nan 0.000 0.483 177 I N 2.798 123.192 120.570 -0.293 0.000 2.418 177 I HA 0.425 4.595 4.170 0.000 0.000 0.287 177 I C -0.306 175.666 176.117 -0.242 0.000 1.008 177 I CA -0.653 60.408 61.300 -0.398 0.000 1.104 177 I CB 1.728 39.014 38.000 -1.191 0.000 1.264 177 I HN 0.721 nan 8.210 nan 0.000 0.438 178 K N 4.529 124.934 120.400 0.008 0.000 2.263 178 K HA 0.516 4.836 4.320 0.000 0.000 0.272 178 K C -0.348 176.234 176.600 -0.030 0.000 1.033 178 K CA -0.324 55.976 56.287 0.022 0.000 0.884 178 K CB 1.817 34.388 32.500 0.117 0.000 1.107 178 K HN 0.465 nan 8.250 nan 0.000 0.460 179 S N 2.407 117.951 115.700 -0.260 0.000 2.549 179 S HA 0.552 5.022 4.470 0.000 0.000 0.297 179 S C -0.561 173.725 174.600 -0.522 0.000 1.115 179 S CA -0.843 57.049 58.200 -0.513 0.000 1.059 179 S CB 1.081 63.649 63.200 -1.053 0.000 1.046 179 S HN 0.402 nan 8.310 nan 0.000 0.506 180 R N 1.062 121.415 120.500 -0.245 0.000 2.621 180 R HA 0.542 4.883 4.340 0.000 0.000 0.284 180 R C -1.726 174.777 176.300 0.338 0.000 0.998 180 R CA -0.448 55.693 56.100 0.070 0.000 0.895 180 R CB 1.111 31.456 30.300 0.076 0.000 1.195 180 R HN 0.626 nan 8.270 nan 0.000 0.450 181 F N 0.800 120.950 119.950 0.334 0.000 2.482 181 F HA 0.728 5.255 4.527 0.001 0.000 0.331 181 F C 0.014 175.935 175.800 0.202 0.000 1.115 181 F CA -0.029 58.166 58.000 0.325 0.000 0.955 181 F CB 2.046 41.306 39.000 0.435 0.000 1.136 181 F HN 0.442 nan 8.300 nan 0.000 0.452 182 T N 2.818 117.251 114.554 -0.202 0.000 2.665 182 T HA 0.483 4.834 4.350 0.000 0.000 0.303 182 T C -2.010 172.531 174.700 -0.264 0.000 1.334 182 T CA -0.397 61.569 62.100 -0.224 0.000 1.011 182 T CB 1.423 70.207 68.868 -0.141 0.000 1.573 182 T HN 0.779 nan 8.240 nan 0.000 0.492 183 D N -0.755 119.522 120.400 -0.205 0.000 2.759 183 D HA 0.309 4.949 4.640 0.000 0.000 0.321 183 D C -0.072 176.174 176.300 -0.090 0.000 1.267 183 D CA -0.351 53.581 54.000 -0.113 0.000 0.933 183 D CB -0.014 40.809 40.800 0.038 0.000 1.431 183 D HN 0.522 nan 8.370 nan 0.000 0.504 184 D N -1.431 118.938 120.400 -0.052 0.000 2.355 184 D HA -0.020 4.621 4.640 0.000 0.000 0.218 184 D C 0.223 176.501 176.300 -0.036 0.000 1.004 184 D CA 0.337 54.310 54.000 -0.045 0.000 0.880 184 D CB -0.261 40.518 40.800 -0.035 0.000 0.911 184 D HN 0.255 nan 8.370 nan 0.000 0.528 185 D N 0.997 121.377 120.400 -0.034 0.000 2.336 185 D HA -0.016 4.625 4.640 0.000 0.000 0.229 185 D C 0.344 176.609 176.300 -0.059 0.000 1.061 185 D CA 0.094 54.074 54.000 -0.033 0.000 0.875 185 D CB -0.056 40.736 40.800 -0.014 0.000 0.904 185 D HN 0.274 nan 8.370 nan 0.000 0.525 186 K N -0.248 120.103 120.400 -0.082 0.000 3.016 186 K HA -0.142 4.178 4.320 0.000 0.000 0.262 186 K C -0.345 176.179 176.600 -0.127 0.000 1.043 186 K CA 0.500 56.732 56.287 -0.093 0.000 0.761 186 K CB -2.418 30.049 32.500 -0.056 0.000 1.230 186 K HN 0.160 nan 8.250 nan 0.000 0.485 187 T N 1.319 115.744 114.554 -0.214 0.000 2.851 187 T HA 0.048 4.399 4.350 0.000 0.000 0.298 187 T C 0.230 174.709 174.700 -0.368 0.000 0.977 187 T CA -0.429 61.500 62.100 -0.284 0.000 1.126 187 T CB 1.032 69.665 68.868 -0.390 0.000 0.916 187 T HN 0.083 nan 8.240 nan 0.000 0.529 188 D N 1.577 121.881 120.400 -0.160 0.000 2.498 188 D HA 0.027 4.667 4.640 0.000 0.000 0.229 188 D C 1.149 177.482 176.300 0.055 0.000 1.188 188 D CA -0.124 53.851 54.000 -0.041 0.000 1.028 188 D CB 0.031 40.853 40.800 0.037 0.000 1.087 188 D HN 0.492 nan 8.370 nan 0.000 0.510 189 H N 2.006 121.179 119.070 0.172 0.000 2.389 189 H HA 0.123 4.679 4.556 0.000 0.000 0.299 189 H C 0.330 175.815 175.328 0.261 0.000 1.081 189 H CA 0.691 56.868 56.048 0.216 0.000 1.345 189 H CB 0.259 30.196 29.762 0.291 0.000 1.393 189 H HN 0.306 nan 8.280 nan 0.000 0.520 190 L N -0.613 120.897 121.223 0.479 0.000 2.643 190 L HA 0.289 4.629 4.340 0.000 0.000 0.256 190 L C -1.212 176.014 176.870 0.595 0.000 0.931 190 L CA -0.274 54.842 54.840 0.460 0.000 0.895 190 L CB 2.107 44.395 42.059 0.380 0.000 1.430 190 L HN -0.188 nan 8.230 nan 0.000 0.419 191 S N 2.764 118.765 115.700 0.502 0.000 2.500 191 S HA 0.885 5.355 4.470 0.000 0.000 0.301 191 S C -1.652 173.280 174.600 0.554 0.000 1.092 191 S CA -0.390 58.058 58.200 0.413 0.000 1.030 191 S CB 1.225 64.557 63.200 0.221 0.000 1.031 191 S HN 0.662 nan 8.310 nan 0.000 0.483 192 W N 1.487 122.954 121.300 0.278 0.000 3.074 192 W HA 0.789 5.449 4.660 0.000 0.000 0.332 192 W C -1.464 175.291 176.519 0.393 0.000 1.253 192 W CA -0.739 56.804 57.345 0.329 0.000 1.180 192 W CB 0.701 30.381 29.460 0.366 0.000 1.445 192 W HN 0.595 nan 8.180 nan 0.000 0.573 193 E N 2.268 122.786 120.200 0.529 0.000 2.293 193 E HA 0.603 4.954 4.350 0.000 0.000 0.270 193 E C -1.079 175.909 176.600 0.646 0.000 0.879 193 E CA -0.775 55.861 56.400 0.393 0.000 0.756 193 E CB 1.958 31.779 29.700 0.201 0.000 1.208 193 E HN 0.636 nan 8.360 nan 0.000 0.428 194 W N 1.884 123.286 121.300 0.170 0.000 2.959 194 W HA 0.526 5.186 4.660 -0.000 0.000 0.358 194 W C -1.607 174.944 176.519 0.054 0.000 1.228 194 W CA -0.792 56.616 57.345 0.106 0.000 1.183 194 W CB 0.333 29.794 29.460 0.002 0.000 1.467 194 W HN 0.350 nan 8.180 nan 0.000 0.578 195 N N 0.983 119.807 118.700 0.208 0.000 2.229 195 N HA 0.684 5.424 4.740 0.000 0.000 0.298 195 N C -1.950 173.644 175.510 0.141 0.000 1.114 195 N CA -0.572 52.507 53.050 0.050 0.000 0.776 195 N CB 2.924 41.451 38.487 0.067 0.000 1.501 195 N HN 0.420 nan 8.380 nan 0.000 0.474 196 L N 0.690 121.979 121.223 0.111 0.000 2.436 196 L HA 0.541 4.881 4.340 0.000 0.000 0.268 196 L C -1.025 175.966 176.870 0.202 0.000 0.974 196 L CA -0.103 54.854 54.840 0.194 0.000 0.826 196 L CB 2.052 44.155 42.059 0.072 0.000 1.291 196 L HN 0.498 nan 8.230 nan 0.000 0.406 197 T N 5.907 120.575 114.554 0.190 0.000 2.840 197 T HA 0.579 4.930 4.350 0.000 0.000 0.287 197 T C -0.539 174.233 174.700 0.120 0.000 0.991 197 T CA -0.329 61.869 62.100 0.163 0.000 0.964 197 T CB 1.104 70.045 68.868 0.122 0.000 0.954 197 T HN 0.283 nan 8.240 nan 0.000 0.438 198 I N 3.844 124.492 120.570 0.130 0.000 2.315 198 I HA 0.448 4.618 4.170 0.000 0.000 0.291 198 I C 0.478 176.601 176.117 0.009 0.000 1.006 198 I CA -0.485 60.840 61.300 0.042 0.000 1.265 198 I CB 0.819 38.870 38.000 0.085 0.000 1.387 198 I HN 0.503 nan 8.210 nan 0.000 0.475 199 K N 4.316 124.675 120.400 -0.068 0.000 2.352 199 K HA 0.399 4.720 4.320 0.000 0.000 0.240 199 K C 0.732 177.259 176.600 -0.122 0.000 1.017 199 K CA -0.902 55.343 56.287 -0.069 0.000 0.851 199 K CB 2.532 35.001 32.500 -0.052 0.000 1.261 199 K HN 0.292 nan 8.250 nan 0.000 0.451 200 K N 0.414 120.763 120.400 -0.085 0.000 2.097 200 K HA -0.066 4.254 4.320 0.000 0.000 0.205 200 K C -0.182 176.335 176.600 -0.139 0.000 1.050 200 K CA 1.537 57.770 56.287 -0.089 0.000 0.938 200 K CB 0.268 32.742 32.500 -0.043 0.000 0.718 200 K HN 0.438 nan 8.250 nan 0.000 0.442 201 D N -2.550 117.769 120.400 -0.134 0.000 2.559 201 D HA 0.124 4.764 4.640 0.000 0.000 0.250 201 D C -0.756 175.472 176.300 -0.120 0.000 1.135 201 D CA -0.585 53.339 54.000 -0.127 0.000 0.955 201 D CB 0.764 41.564 40.800 -0.001 0.000 1.442 201 D HN -0.048 nan 8.370 nan 0.000 0.471 202 W N 0.000 121.315 121.300 0.025 0.000 2.388 202 W HA 0.000 4.660 4.660 0.000 0.000 0.303 202 W CA 0.000 57.360 57.345 0.026 0.000 1.226 202 W CB 0.000 29.471 29.460 0.018 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535