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 2p3k_1_A DATA FIRST_RESID 64 DATA SEQUENCE VLDGPYQPTT FNPPVDYWML LAPTAAGVVV EGTNNTDRWL ATILVEPNVT DATA SEQUENCE SETRSYTLFG TQEQITIANA SQTQWKFIDV VKTTQNGSYS QYGPLQSTPK DATA SEQUENCE LYAVMKHNGK IYTYNGETPN VTTKYYSTTN YDSVNMTAFC DFYIIPREEE DATA SEQUENCE STCTEYINNG L 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 64 V HA 0.000 nan 4.120 nan 0.000 0.244 64 V C 0.000 176.146 176.094 0.086 0.000 1.182 64 V CA 0.000 62.337 62.300 0.062 0.000 1.235 64 V CB 0.000 31.858 31.823 0.058 0.000 1.184 65 L N 3.226 124.498 121.223 0.082 0.000 2.410 65 L HA 0.455 4.798 4.340 0.005 0.000 0.273 65 L C -0.149 176.805 176.870 0.139 0.000 1.144 65 L CA 0.749 55.645 54.840 0.094 0.000 0.863 65 L CB 0.508 42.550 42.059 -0.028 0.000 1.140 65 L HN 0.486 nan 8.230 nan 0.000 0.463 66 D N 4.403 124.924 120.400 0.202 0.000 2.435 66 D HA 0.545 5.188 4.640 0.005 0.000 0.230 66 D C 0.160 176.592 176.300 0.220 0.000 1.215 66 D CA 1.036 55.163 54.000 0.211 0.000 0.947 66 D CB -0.043 40.922 40.800 0.274 0.000 1.048 66 D HN 0.827 nan 8.370 nan 0.000 0.512 67 G N 3.208 111.963 108.800 -0.076 0.000 2.362 67 G HA2 0.120 4.083 3.960 0.005 0.000 0.288 67 G HA3 0.120 4.083 3.960 0.005 0.000 0.288 67 G C -2.965 171.689 174.900 -0.410 0.000 1.305 67 G CA -0.939 43.832 45.100 -0.549 0.000 0.910 67 G HN 0.311 nan 8.290 nan 0.000 0.518 68 P HA 0.547 nan 4.420 nan 0.000 0.284 68 P C -1.418 175.298 177.300 -0.974 0.000 1.253 68 P CA -0.180 62.265 63.100 -1.091 0.000 0.800 68 P CB 0.765 31.991 31.700 -0.791 0.000 0.961 69 Y N 0.130 119.872 120.300 -0.929 0.000 2.387 69 Y HA 0.233 4.786 4.550 0.004 0.000 0.330 69 Y C 1.329 176.815 175.900 -0.690 0.000 1.133 69 Y CA -0.588 56.973 58.100 -0.898 0.000 1.152 69 Y CB 1.169 38.779 38.460 -1.418 0.000 1.215 69 Y HN 0.248 nan 8.280 nan 0.000 0.466 70 Q N 2.997 122.671 119.800 -0.210 0.000 2.368 70 Q HA 0.233 4.576 4.340 0.005 0.000 0.237 70 Q C -2.366 173.694 176.000 0.101 0.000 0.987 70 Q CA -2.010 53.754 55.803 -0.064 0.000 0.896 70 Q CB 0.284 28.995 28.738 -0.045 0.000 1.241 70 Q HN 0.367 nan 8.270 nan 0.000 0.485 71 P HA -0.022 nan 4.420 nan 0.000 0.261 71 P C -0.433 176.922 177.300 0.093 0.000 1.173 71 P CA 0.726 63.913 63.100 0.146 0.000 0.760 71 P CB 0.533 32.284 31.700 0.086 0.000 0.783 72 T N 1.285 115.878 114.554 0.066 0.000 2.733 72 T HA 0.380 4.733 4.350 0.005 0.000 0.312 72 T C -1.400 173.299 174.700 -0.002 0.000 1.590 72 T CA -0.445 61.674 62.100 0.031 0.000 1.005 72 T CB 0.726 69.632 68.868 0.063 0.000 1.528 72 T HN 0.135 nan 8.240 nan 0.000 0.496 73 T N 3.090 117.658 114.554 0.023 0.000 2.771 73 T HA 0.763 5.116 4.350 0.005 0.000 0.281 73 T C -0.785 174.027 174.700 0.185 0.000 0.982 73 T CA -0.400 61.725 62.100 0.042 0.000 0.978 73 T CB -0.031 68.829 68.868 -0.013 0.000 0.930 73 T HN 0.518 nan 8.240 nan 0.000 0.447 74 F N 0.944 120.823 119.950 -0.119 0.000 2.789 74 F HA 0.692 5.221 4.527 0.004 0.000 0.319 74 F C -1.040 174.694 175.800 -0.111 0.000 1.168 74 F CA -1.414 56.527 58.000 -0.099 0.000 0.934 74 F CB 1.463 40.410 39.000 -0.088 0.000 1.375 74 F HN 0.291 nan 8.300 nan 0.000 0.480 75 N N 2.970 121.456 118.700 -0.356 0.000 2.817 75 N HA 0.435 5.178 4.740 0.005 0.000 0.234 75 N C -2.942 172.219 175.510 -0.582 0.000 1.066 75 N CA -2.421 50.368 53.050 -0.436 0.000 0.926 75 N CB 0.558 38.925 38.487 -0.200 0.000 1.176 75 N HN 0.376 nan 8.380 nan 0.000 0.506 76 P HA 0.236 nan 4.420 nan 0.000 0.272 76 P C -2.696 174.441 177.300 -0.272 0.000 1.223 76 P CA -1.011 61.721 63.100 -0.614 0.000 0.784 76 P CB -0.084 31.268 31.700 -0.580 0.000 0.923 77 P HA -0.028 nan 4.420 nan 0.000 0.269 77 P C 0.084 177.387 177.300 0.004 0.000 1.215 77 P CA -0.044 62.994 63.100 -0.104 0.000 0.780 77 P CB 0.253 31.843 31.700 -0.183 0.000 0.898 78 V N -1.560 118.360 119.914 0.010 0.000 3.139 78 V HA 0.102 4.225 4.120 0.005 0.000 0.307 78 V C 0.304 176.507 176.094 0.181 0.000 1.095 78 V CA 0.006 62.351 62.300 0.075 0.000 1.160 78 V CB -0.919 30.950 31.823 0.077 0.000 1.003 78 V HN 0.632 nan 8.190 nan 0.000 0.489 79 D N 0.361 120.816 120.400 0.092 0.000 2.870 79 D HA -0.194 4.449 4.640 0.005 0.000 0.228 79 D C -0.801 175.384 176.300 -0.191 0.000 1.147 79 D CA 1.553 55.513 54.000 -0.066 0.000 0.757 79 D CB -1.796 38.996 40.800 -0.014 0.000 1.091 79 D HN 0.816 nan 8.370 nan 0.000 0.429 80 Y N -1.120 119.097 120.300 -0.138 0.000 2.391 80 Y HA 0.452 5.005 4.550 0.005 0.000 0.341 80 Y C 0.017 175.863 175.900 -0.091 0.000 0.965 80 Y CA -1.059 57.014 58.100 -0.046 0.000 1.067 80 Y CB 1.011 39.503 38.460 0.053 0.000 1.199 80 Y HN -0.115 nan 8.280 nan 0.000 0.450 81 W N 5.098 126.515 121.300 0.195 0.000 2.311 81 W HA 0.403 5.065 4.660 0.004 0.000 0.310 81 W C 0.151 176.818 176.519 0.247 0.000 1.274 81 W CA -0.515 56.943 57.345 0.189 0.000 1.215 81 W CB 0.801 30.362 29.460 0.169 0.000 1.227 81 W HN 0.308 nan 8.180 nan 0.000 0.523 82 M N 5.904 125.783 119.600 0.464 0.000 2.151 82 M HA 0.239 4.722 4.480 0.005 0.000 0.349 82 M C -0.913 175.621 176.300 0.390 0.000 1.284 82 M CA -0.917 54.622 55.300 0.398 0.000 1.173 82 M CB 0.068 32.793 32.600 0.208 0.000 1.469 82 M HN 0.346 nan 8.290 nan 0.000 0.439 83 L N 6.952 128.419 121.223 0.408 0.000 2.278 83 L HA 0.443 4.786 4.340 0.005 0.000 0.287 83 L C -1.568 175.514 176.870 0.354 0.000 1.072 83 L CA 0.137 55.148 54.840 0.286 0.000 0.819 83 L CB 0.540 42.711 42.059 0.186 0.000 1.176 83 L HN 0.667 nan 8.230 nan 0.000 0.435 84 L N 5.696 127.074 121.223 0.258 0.000 2.309 84 L HA 0.710 5.053 4.340 0.005 0.000 0.282 84 L C 0.305 177.308 176.870 0.221 0.000 1.036 84 L CA -0.320 54.687 54.840 0.279 0.000 0.806 84 L CB 1.674 43.890 42.059 0.261 0.000 1.220 84 L HN 0.753 nan 8.230 nan 0.000 0.429 85 A N 4.229 127.184 122.820 0.225 0.000 3.165 85 A HA 0.550 4.873 4.320 0.005 0.000 0.331 85 A C -2.404 175.250 177.584 0.116 0.000 1.034 85 A CA -1.257 50.879 52.037 0.165 0.000 0.906 85 A CB -0.511 18.612 19.000 0.206 0.000 1.054 85 A HN 0.385 nan 8.150 nan 0.000 0.484 86 P HA 0.155 nan 4.420 nan 0.000 0.272 86 P C 0.737 178.012 177.300 -0.042 0.000 1.223 86 P CA 0.291 63.419 63.100 0.048 0.000 0.784 86 P CB 1.189 32.913 31.700 0.041 0.000 0.923 87 T N -2.000 112.536 114.554 -0.029 0.000 3.000 87 T HA 0.422 4.775 4.350 0.005 0.000 0.248 87 T C 0.737 175.408 174.700 -0.047 0.000 1.034 87 T CA 0.049 62.126 62.100 -0.038 0.000 1.060 87 T CB 0.032 68.907 68.868 0.011 0.000 0.983 87 T HN 0.545 nan 8.240 nan 0.000 0.482 88 A N 1.071 123.868 122.820 -0.038 0.000 2.356 88 A HA 0.899 5.222 4.320 0.005 0.000 0.323 88 A C 0.276 177.845 177.584 -0.026 0.000 1.119 88 A CA -0.650 51.389 52.037 0.003 0.000 0.790 88 A CB 0.991 20.006 19.000 0.026 0.000 1.273 88 A HN 0.701 nan 8.150 nan 0.000 0.452 89 A N 0.317 123.179 122.820 0.070 0.000 2.483 89 A HA 0.605 4.927 4.320 0.005 0.000 0.238 89 A C 1.026 178.644 177.584 0.056 0.000 1.070 89 A CA 1.048 53.140 52.037 0.092 0.000 0.770 89 A CB -0.371 18.741 19.000 0.188 0.000 1.008 89 A HN 2.840 nan 8.150 nan 0.000 0.497 90 G N -0.746 108.090 108.800 0.060 0.000 2.293 90 G HA2 0.290 4.253 3.960 0.005 0.000 0.282 90 G HA3 0.290 4.253 3.960 0.005 0.000 0.282 90 G C -0.679 174.197 174.900 -0.040 0.000 1.299 90 G CA -0.404 44.753 45.100 0.095 0.000 1.018 90 G HN 1.470 nan 8.290 nan 0.000 0.478 91 V N 0.930 120.776 119.914 -0.112 0.000 2.521 91 V HA 0.326 4.449 4.120 0.005 0.000 0.286 91 V C 1.531 177.590 176.094 -0.059 0.000 1.034 91 V CA 0.367 62.541 62.300 -0.209 0.000 1.045 91 V CB 0.984 32.542 31.823 -0.442 0.000 0.974 91 V HN 0.816 nan 8.190 nan 0.000 0.480 92 V N 4.855 124.816 119.914 0.078 0.000 2.581 92 V HA 0.212 4.335 4.120 0.005 0.000 0.240 92 V C 0.446 176.745 176.094 0.340 0.000 1.054 92 V CA 0.896 63.324 62.300 0.213 0.000 1.076 92 V CB 1.032 32.982 31.823 0.211 0.000 0.748 92 V HN 0.582 nan 8.190 nan 0.000 0.474 93 V N 0.757 120.845 119.914 0.291 0.000 3.048 93 V HA 0.599 4.722 4.120 0.005 0.000 0.303 93 V C -2.002 174.197 176.094 0.175 0.000 1.214 93 V CA -0.445 61.986 62.300 0.218 0.000 0.984 93 V CB 2.329 34.243 31.823 0.153 0.000 1.054 93 V HN 0.712 nan 8.190 nan 0.000 0.430 94 E N 3.824 124.078 120.200 0.091 0.000 2.390 94 E HA 0.841 5.194 4.350 0.005 0.000 0.277 94 E C -0.782 175.864 176.600 0.078 0.000 0.939 94 E CA -0.710 55.694 56.400 0.008 0.000 0.769 94 E CB 2.509 31.990 29.700 -0.365 0.000 1.251 94 E HN 1.189 nan 8.360 nan 0.000 0.450 95 G N 0.377 109.347 108.800 0.284 0.000 2.742 95 G HA2 0.552 4.515 3.960 0.005 0.000 0.296 95 G HA3 0.552 4.515 3.960 0.005 0.000 0.296 95 G C -1.500 173.549 174.900 0.247 0.000 1.436 95 G CA -0.241 45.006 45.100 0.245 0.000 0.928 95 G HN 0.508 nan 8.290 nan 0.000 0.520 96 T N -1.031 113.511 114.554 -0.019 0.000 2.894 96 T HA 0.447 4.800 4.350 0.005 0.000 0.309 96 T C 0.204 174.639 174.700 -0.442 0.000 1.208 96 T CA -0.397 61.417 62.100 -0.478 0.000 1.016 96 T CB 1.537 69.710 68.868 -1.159 0.000 1.192 96 T HN 0.710 nan 8.240 nan 0.000 0.491 97 N N 2.390 120.756 118.700 -0.557 0.000 2.280 97 N HA 0.118 4.861 4.740 0.005 0.000 0.192 97 N C 0.426 175.662 175.510 -0.456 0.000 1.109 97 N CA -0.069 52.742 53.050 -0.397 0.000 0.855 97 N CB -0.333 37.989 38.487 -0.274 0.000 0.974 97 N HN 0.658 nan 8.380 nan 0.000 0.482 98 N N -1.119 117.118 118.700 -0.772 0.000 2.828 98 N HA -0.196 4.547 4.740 0.005 0.000 0.248 98 N C 0.248 175.571 175.510 -0.311 0.000 1.044 98 N CA 1.778 54.504 53.050 -0.540 0.000 0.851 98 N CB -1.544 36.827 38.487 -0.193 0.000 1.136 98 N HN 0.742 nan 8.380 nan 0.000 0.572 99 T N -3.802 110.497 114.554 -0.424 0.000 3.409 99 T HA 0.092 4.444 4.350 0.005 0.000 0.242 99 T C 0.762 175.498 174.700 0.061 0.000 1.000 99 T CA 0.766 62.823 62.100 -0.071 0.000 1.180 99 T CB 0.133 68.960 68.868 -0.068 0.000 1.210 99 T HN 0.047 nan 8.240 nan 0.000 0.373 100 D N 0.121 120.491 120.400 -0.050 0.000 2.540 100 D HA 0.346 4.989 4.640 0.005 0.000 0.229 100 D C 0.314 176.660 176.300 0.078 0.000 1.250 100 D CA -0.436 53.617 54.000 0.088 0.000 0.817 100 D CB 0.479 41.308 40.800 0.049 0.000 1.060 100 D HN 0.344 nan 8.370 nan 0.000 0.508 101 R N 0.237 120.665 120.500 -0.120 0.000 2.508 101 R HA 0.406 4.749 4.340 0.005 0.000 0.283 101 R C -2.220 173.921 176.300 -0.264 0.000 1.120 101 R CA -0.479 55.595 56.100 -0.043 0.000 0.958 101 R CB 0.857 31.123 30.300 -0.056 0.000 1.215 101 R HN 0.035 nan 8.270 nan 0.000 0.427 102 W N 6.428 127.678 121.300 -0.083 0.000 2.656 102 W HA 0.560 5.223 4.660 0.004 0.000 0.327 102 W C -1.115 175.495 176.519 0.151 0.000 1.041 102 W CA -0.998 56.305 57.345 -0.070 0.000 1.229 102 W CB 2.158 31.455 29.460 -0.273 0.000 1.397 102 W HN 0.399 nan 8.180 nan 0.000 0.479 103 L N 3.243 124.743 121.223 0.462 0.000 2.409 103 L HA 0.815 5.158 4.340 0.005 0.000 0.272 103 L C -0.966 176.128 176.870 0.374 0.000 0.980 103 L CA -0.213 54.816 54.840 0.314 0.000 0.826 103 L CB 1.499 43.601 42.059 0.071 0.000 1.268 103 L HN 0.403 nan 8.230 nan 0.000 0.407 104 A N 2.867 125.843 122.820 0.260 0.000 2.356 104 A HA 0.751 5.074 4.320 0.005 0.000 0.310 104 A C -0.634 176.969 177.584 0.032 0.000 1.075 104 A CA -0.461 51.627 52.037 0.084 0.000 0.746 104 A CB 1.562 20.528 19.000 -0.056 0.000 1.221 104 A HN 0.596 nan 8.150 nan 0.000 0.443 105 T N 3.272 117.854 114.554 0.046 0.000 2.767 105 T HA 0.537 4.890 4.350 0.005 0.000 0.288 105 T C 0.188 174.840 174.700 -0.079 0.000 0.963 105 T CA 0.081 62.187 62.100 0.009 0.000 1.019 105 T CB 0.099 68.999 68.868 0.055 0.000 0.923 105 T HN 0.617 nan 8.240 nan 0.000 0.468 106 I N 1.264 121.738 120.570 -0.160 0.000 2.441 106 I HA 0.689 4.862 4.170 0.005 0.000 0.295 106 I C -0.772 175.222 176.117 -0.205 0.000 0.994 106 I CA -1.407 59.741 61.300 -0.252 0.000 1.144 106 I CB 1.204 38.883 38.000 -0.536 0.000 1.314 106 I HN 0.318 nan 8.210 nan 0.000 0.445 107 L N 7.409 128.500 121.223 -0.219 0.000 2.257 107 L HA 0.539 4.882 4.340 0.005 0.000 0.290 107 L C -0.605 176.199 176.870 -0.110 0.000 1.044 107 L CA -0.174 54.446 54.840 -0.367 0.000 0.810 107 L CB 1.280 43.030 42.059 -0.515 0.000 1.193 107 L HN 0.539 nan 8.230 nan 0.000 0.425 108 V N 4.625 124.507 119.914 -0.053 0.000 2.435 108 V HA 0.374 4.496 4.120 0.005 0.000 0.290 108 V C 0.186 176.364 176.094 0.140 0.000 1.030 108 V CA -0.910 61.429 62.300 0.064 0.000 0.881 108 V CB 1.468 33.308 31.823 0.028 0.000 0.983 108 V HN 0.728 nan 8.190 nan 0.000 0.445 109 E N 5.369 125.619 120.200 0.085 0.000 2.467 109 E HA 0.083 4.436 4.350 0.005 0.000 0.264 109 E C -2.436 174.003 176.600 -0.269 0.000 1.020 109 E CA -0.723 55.575 56.400 -0.169 0.000 0.945 109 E CB -0.092 29.530 29.700 -0.129 0.000 0.942 109 E HN 0.474 nan 8.360 nan 0.000 0.449 110 P HA -0.102 nan 4.420 nan 0.000 0.265 110 P C -0.660 176.519 177.300 -0.202 0.000 1.187 110 P CA 0.518 63.413 63.100 -0.342 0.000 0.766 110 P CB 0.299 31.736 31.700 -0.437 0.000 0.820 111 N N 1.547 120.171 118.700 -0.128 0.000 2.643 111 N HA -0.132 4.611 4.740 0.005 0.000 0.267 111 N C -1.705 173.764 175.510 -0.069 0.000 1.158 111 N CA 0.542 53.539 53.050 -0.087 0.000 0.684 111 N CB -1.268 37.163 38.487 -0.093 0.000 0.879 111 N HN 0.052 nan 8.380 nan 0.000 0.553 112 V N 2.148 122.033 119.914 -0.049 0.000 2.409 112 V HA 0.396 4.518 4.120 0.005 0.000 0.290 112 V C 0.656 176.738 176.094 -0.020 0.000 1.017 112 V CA -0.648 61.633 62.300 -0.033 0.000 0.841 112 V CB 1.774 33.583 31.823 -0.023 0.000 1.003 112 V HN 0.408 nan 8.190 nan 0.000 0.426 113 T N 2.934 117.476 114.554 -0.019 0.000 2.919 113 T HA 0.095 4.448 4.350 0.005 0.000 0.302 113 T C 0.713 175.409 174.700 -0.007 0.000 1.031 113 T CA 0.324 62.417 62.100 -0.013 0.000 1.127 113 T CB 0.972 69.832 68.868 -0.014 0.000 0.952 113 T HN 0.797 nan 8.240 nan 0.000 0.540 114 S N 2.777 118.475 115.700 -0.003 0.000 3.298 114 S HA -0.050 4.423 4.470 0.005 0.000 0.389 114 S C 0.074 174.673 174.600 -0.001 0.000 1.186 114 S CA 0.315 58.515 58.200 0.001 0.000 1.034 114 S CB -0.577 62.623 63.200 0.001 0.000 0.735 114 S HN 0.752 nan 8.310 nan 0.000 0.510 115 E N 2.723 122.925 120.200 0.004 0.000 2.392 115 E HA 0.417 4.769 4.350 0.005 0.000 0.279 115 E C -1.399 175.204 176.600 0.005 0.000 0.964 115 E CA -1.115 55.283 56.400 -0.002 0.000 0.777 115 E CB 0.828 30.521 29.700 -0.011 0.000 1.249 115 E HN 0.331 nan 8.360 nan 0.000 0.449 116 T N 2.059 116.611 114.554 -0.004 0.000 2.771 116 T HA 0.424 4.777 4.350 0.005 0.000 0.291 116 T C -0.331 174.349 174.700 -0.034 0.000 0.954 116 T CA -0.507 61.592 62.100 -0.002 0.000 1.045 116 T CB 0.510 69.376 68.868 -0.003 0.000 0.917 116 T HN 0.285 nan 8.240 nan 0.000 0.484 117 R N 1.245 121.719 120.500 -0.045 0.000 2.854 117 R HA 0.649 4.992 4.340 0.005 0.000 0.271 117 R C -0.449 175.716 176.300 -0.224 0.000 0.996 117 R CA -0.809 55.181 56.100 -0.183 0.000 0.961 117 R CB 1.812 31.921 30.300 -0.318 0.000 1.182 117 R HN 0.518 nan 8.270 nan 0.000 0.479 118 S N 1.070 116.573 115.700 -0.328 0.000 2.457 118 S HA 0.488 4.960 4.470 0.005 0.000 0.289 118 S C -1.423 172.909 174.600 -0.447 0.000 1.163 118 S CA -0.387 57.661 58.200 -0.253 0.000 1.078 118 S CB 0.305 63.410 63.200 -0.157 0.000 0.987 118 S HN 0.389 nan 8.310 nan 0.000 0.482 119 Y N 1.422 121.666 120.300 -0.094 0.000 2.462 119 Y HA 0.325 4.878 4.550 0.005 0.000 0.346 119 Y C 0.599 176.421 175.900 -0.130 0.000 0.976 119 Y CA -0.930 57.092 58.100 -0.129 0.000 1.044 119 Y CB 2.011 40.373 38.460 -0.164 0.000 1.230 119 Y HN 0.408 nan 8.280 nan 0.000 0.455 120 T N 5.204 119.766 114.554 0.014 0.000 2.738 120 T HA 0.400 4.753 4.350 0.005 0.000 0.294 120 T C -0.417 174.232 174.700 -0.084 0.000 0.914 120 T CA -0.236 61.843 62.100 -0.034 0.000 1.052 120 T CB -0.570 68.258 68.868 -0.067 0.000 0.897 120 T HN 0.286 nan 8.240 nan 0.000 0.522 121 L N 4.137 125.339 121.223 -0.034 0.000 2.305 121 L HA 0.480 4.823 4.340 0.005 0.000 0.284 121 L C -0.128 176.853 176.870 0.185 0.000 1.013 121 L CA -1.074 53.729 54.840 -0.061 0.000 0.819 121 L CB 0.740 42.727 42.059 -0.119 0.000 1.227 121 L HN 0.650 nan 8.230 nan 0.000 0.417 122 F N 2.665 122.723 119.950 0.179 0.000 3.027 122 F HA -0.260 4.269 4.527 0.004 0.000 0.276 122 F C 1.494 177.394 175.800 0.166 0.000 0.967 122 F CA 0.947 59.082 58.000 0.224 0.000 0.929 122 F CB -1.713 37.475 39.000 0.313 0.000 0.873 122 F HN 0.903 nan 8.300 nan 0.000 0.787 123 G N -1.158 107.763 108.800 0.202 0.000 2.179 123 G HA2 -0.252 3.711 3.960 0.005 0.000 0.260 123 G HA3 -0.252 3.711 3.960 0.005 0.000 0.260 123 G C 0.142 175.113 174.900 0.117 0.000 0.977 123 G CA 0.389 45.580 45.100 0.151 0.000 0.641 123 G HN 0.712 nan 8.290 nan 0.000 0.533 124 T N 1.351 115.983 114.554 0.130 0.000 2.893 124 T HA 0.602 4.954 4.350 0.005 0.000 0.291 124 T C -0.440 174.304 174.700 0.074 0.000 1.028 124 T CA -0.771 61.388 62.100 0.099 0.000 0.995 124 T CB 2.042 70.978 68.868 0.114 0.000 1.051 124 T HN 0.158 nan 8.240 nan 0.000 0.470 125 Q N 2.547 122.376 119.800 0.047 0.000 2.311 125 Q HA 0.263 4.606 4.340 0.005 0.000 0.272 125 Q C -0.106 175.920 176.000 0.043 0.000 1.012 125 Q CA 0.397 56.216 55.803 0.028 0.000 0.891 125 Q CB 0.523 29.267 28.738 0.009 0.000 1.201 125 Q HN 0.534 nan 8.270 nan 0.000 0.391 126 E N 1.962 122.184 120.200 0.037 0.000 2.293 126 E HA 0.260 4.612 4.350 0.005 0.000 0.270 126 E C -0.665 175.963 176.600 0.047 0.000 0.879 126 E CA -0.861 55.569 56.400 0.050 0.000 0.756 126 E CB 1.748 31.451 29.700 0.005 0.000 1.208 126 E HN 0.337 nan 8.360 nan 0.000 0.428 127 Q N 2.083 121.914 119.800 0.052 0.000 2.296 127 Q HA 0.459 4.802 4.340 0.005 0.000 0.257 127 Q C -0.116 175.927 176.000 0.073 0.000 0.942 127 Q CA -0.350 55.480 55.803 0.044 0.000 0.939 127 Q CB 1.295 30.049 28.738 0.027 0.000 1.198 127 Q HN 0.390 nan 8.270 nan 0.000 0.429 128 I N 1.874 122.506 120.570 0.102 0.000 2.498 128 I HA 0.252 4.425 4.170 0.005 0.000 0.290 128 I C 0.007 176.184 176.117 0.099 0.000 1.032 128 I CA -0.577 60.789 61.300 0.110 0.000 1.073 128 I CB 1.968 40.048 38.000 0.133 0.000 1.251 128 I HN 0.293 nan 8.210 nan 0.000 0.426 129 T N 7.297 121.889 114.554 0.063 0.000 2.729 129 T HA 0.568 4.921 4.350 0.005 0.000 0.296 129 T C 0.093 174.822 174.700 0.047 0.000 0.928 129 T CA -0.165 61.962 62.100 0.046 0.000 1.045 129 T CB 0.189 69.073 68.868 0.026 0.000 0.902 129 T HN 0.472 nan 8.240 nan 0.000 0.500 130 I N 0.909 121.514 120.570 0.057 0.000 2.957 130 I HA 1.019 5.192 4.170 0.005 0.000 0.310 130 I C -0.419 175.717 176.117 0.031 0.000 1.063 130 I CA -1.443 59.887 61.300 0.051 0.000 1.033 130 I CB 1.812 39.865 38.000 0.088 0.000 1.230 130 I HN 0.609 nan 8.210 nan 0.000 0.447 131 A N 2.338 125.171 122.820 0.023 0.000 2.609 131 A HA 0.809 5.132 4.320 0.005 0.000 0.291 131 A C -1.707 175.883 177.584 0.011 0.000 1.096 131 A CA -0.572 51.473 52.037 0.012 0.000 0.684 131 A CB 1.578 20.583 19.000 0.008 0.000 1.282 131 A HN 0.812 nan 8.150 nan 0.000 0.412 132 N N -0.061 118.639 118.700 0.000 0.000 2.558 132 N HA 0.494 5.236 4.740 0.005 0.000 0.285 132 N C 0.308 175.811 175.510 -0.011 0.000 1.112 132 N CA 0.227 53.276 53.050 -0.003 0.000 0.857 132 N CB 1.834 40.311 38.487 -0.017 0.000 1.376 132 N HN 0.845 nan 8.380 nan 0.000 0.526 133 A N 2.017 124.837 122.820 0.000 0.000 2.121 133 A HA 0.022 4.344 4.320 0.005 0.000 0.218 133 A C 1.071 178.649 177.584 -0.009 0.000 1.154 133 A CA 0.592 52.627 52.037 -0.003 0.000 0.679 133 A CB -0.205 18.799 19.000 0.007 0.000 0.795 133 A HN 0.535 nan 8.150 nan 0.000 0.458 134 S N -0.709 114.985 115.700 -0.011 0.000 2.528 134 S HA 0.171 4.644 4.470 0.005 0.000 0.277 134 S C 0.973 175.544 174.600 -0.048 0.000 1.297 134 S CA -0.057 58.132 58.200 -0.019 0.000 1.052 134 S CB 0.997 64.192 63.200 -0.007 0.000 0.917 134 S HN 0.576 nan 8.310 nan 0.000 0.492 135 Q N 3.002 122.775 119.800 -0.045 0.000 2.167 135 Q HA -0.085 4.258 4.340 0.005 0.000 0.202 135 Q C 1.493 177.437 176.000 -0.093 0.000 0.970 135 Q CA 1.984 57.750 55.803 -0.061 0.000 0.855 135 Q CB -0.078 28.634 28.738 -0.044 0.000 0.911 135 Q HN 0.930 nan 8.270 nan 0.000 0.438 136 T N -3.811 110.691 114.554 -0.087 0.000 2.954 136 T HA 0.227 4.580 4.350 0.005 0.000 0.252 136 T C 0.473 175.085 174.700 -0.147 0.000 0.983 136 T CA -0.439 61.595 62.100 -0.110 0.000 0.941 136 T CB 0.312 69.146 68.868 -0.057 0.000 1.141 136 T HN 0.091 nan 8.240 nan 0.000 0.500 137 Q N 0.406 120.149 119.800 -0.095 0.000 2.222 137 Q HA 0.407 4.750 4.340 0.005 0.000 0.252 137 Q C -1.061 174.885 176.000 -0.091 0.000 0.926 137 Q CA -1.003 54.775 55.803 -0.041 0.000 0.899 137 Q CB 1.256 30.035 28.738 0.069 0.000 1.250 137 Q HN 0.445 nan 8.270 nan 0.000 0.441 138 W N 1.712 123.007 121.300 -0.009 0.000 2.123 138 W HA 0.113 4.776 4.660 0.004 0.000 0.351 138 W C 0.497 176.977 176.519 -0.065 0.000 1.292 138 W CA 0.207 57.500 57.345 -0.086 0.000 1.263 138 W CB 0.374 29.738 29.460 -0.160 0.000 1.165 138 W HN 0.312 nan 8.180 nan 0.000 0.590 139 K N 2.426 122.905 120.400 0.131 0.000 2.579 139 K HA 0.337 4.660 4.320 0.005 0.000 0.250 139 K C -1.626 174.945 176.600 -0.047 0.000 0.952 139 K CA -0.689 55.653 56.287 0.090 0.000 0.857 139 K CB 0.448 32.987 32.500 0.065 0.000 1.123 139 K HN 0.257 nan 8.250 nan 0.000 0.433 140 F N 4.911 124.880 119.950 0.031 0.000 2.410 140 F HA 0.414 4.944 4.527 0.005 0.000 0.348 140 F C 0.367 176.115 175.800 -0.088 0.000 1.106 140 F CA -0.438 57.463 58.000 -0.165 0.000 1.163 140 F CB 0.852 39.549 39.000 -0.506 0.000 1.129 140 F HN 0.240 nan 8.300 nan 0.000 0.516 141 I N 3.295 123.893 120.570 0.047 0.000 2.498 141 I HA 0.229 4.402 4.170 0.005 0.000 0.290 141 I C -0.990 175.169 176.117 0.070 0.000 1.032 141 I CA -0.942 60.402 61.300 0.074 0.000 1.073 141 I CB 1.710 39.716 38.000 0.011 0.000 1.251 141 I HN 0.404 nan 8.210 nan 0.000 0.426 142 D N 6.412 126.918 120.400 0.176 0.000 2.316 142 D HA 0.232 4.875 4.640 0.005 0.000 0.245 142 D C -0.381 176.001 176.300 0.137 0.000 1.171 142 D CA -0.018 54.075 54.000 0.153 0.000 0.856 142 D CB 1.990 42.899 40.800 0.183 0.000 1.090 142 D HN 0.029 nan 8.370 nan 0.000 0.476 143 V N 3.275 123.245 119.914 0.093 0.000 2.350 143 V HA 0.354 4.477 4.120 0.005 0.000 0.276 143 V C 0.435 176.712 176.094 0.305 0.000 1.028 143 V CA -0.715 61.673 62.300 0.146 0.000 0.860 143 V CB 1.401 33.207 31.823 -0.027 0.000 0.990 143 V HN 0.385 nan 8.190 nan 0.000 0.453 144 V N 3.012 123.154 119.914 0.380 0.000 2.876 144 V HA 0.867 4.990 4.120 0.005 0.000 0.312 144 V C -0.721 175.529 176.094 0.260 0.000 1.085 144 V CA -0.934 61.566 62.300 0.332 0.000 0.945 144 V CB 2.032 33.940 31.823 0.142 0.000 1.017 144 V HN 0.935 nan 8.190 nan 0.000 0.428 145 K N 0.596 121.069 120.400 0.122 0.000 2.443 145 K HA 0.745 5.068 4.320 0.005 0.000 0.251 145 K C 0.030 176.699 176.600 0.115 0.000 0.972 145 K CA -0.058 56.179 56.287 -0.082 0.000 0.833 145 K CB 2.161 34.310 32.500 -0.585 0.000 1.317 145 K HN 0.787 nan 8.250 nan 0.000 0.441 146 T N -3.202 111.389 114.554 0.061 0.000 3.003 146 T HA 0.113 4.466 4.350 0.005 0.000 0.261 146 T C 0.337 175.133 174.700 0.160 0.000 1.003 146 T CA 0.396 62.583 62.100 0.144 0.000 0.917 146 T CB -0.118 68.800 68.868 0.084 0.000 1.084 146 T HN 0.785 nan 8.240 nan 0.000 0.522 147 T N -2.006 112.552 114.554 0.008 0.000 2.864 147 T HA 0.431 4.783 4.350 0.005 0.000 0.299 147 T C 0.734 175.109 174.700 -0.542 0.000 1.166 147 T CA -0.727 61.344 62.100 -0.048 0.000 1.007 147 T CB 2.270 71.099 68.868 -0.065 0.000 1.219 147 T HN -0.037 nan 8.240 nan 0.000 0.506 148 Q N 0.434 119.921 119.800 -0.522 0.000 2.112 148 Q HA -0.157 4.186 4.340 0.005 0.000 0.206 148 Q C 0.934 176.551 176.000 -0.638 0.000 0.987 148 Q CA 1.821 57.135 55.803 -0.816 0.000 0.858 148 Q CB -0.102 28.502 28.738 -0.223 0.000 0.905 148 Q HN 0.643 nan 8.270 nan 0.000 0.420 149 N N -0.151 118.324 118.700 -0.374 0.000 2.235 149 N HA 0.116 4.859 4.740 0.005 0.000 0.209 149 N C -0.096 175.255 175.510 -0.265 0.000 1.122 149 N CA 0.486 53.371 53.050 -0.275 0.000 0.845 149 N CB 0.778 39.171 38.487 -0.156 0.000 1.004 149 N HN 0.165 nan 8.380 nan 0.000 0.499 150 G N 0.655 109.253 108.800 -0.336 0.000 2.636 150 G HA2 0.215 4.178 3.960 0.005 0.000 0.246 150 G HA3 0.215 4.178 3.960 0.005 0.000 0.246 150 G C 0.337 175.052 174.900 -0.309 0.000 1.216 150 G CA -0.283 44.657 45.100 -0.266 0.000 0.854 150 G HN 0.189 nan 8.290 nan 0.000 0.572 151 S N -0.457 115.135 115.700 -0.181 0.000 2.592 151 S HA 0.318 4.791 4.470 0.005 0.000 0.271 151 S C -0.494 174.017 174.600 -0.147 0.000 1.326 151 S CA -0.553 57.576 58.200 -0.118 0.000 1.024 151 S CB 0.638 63.826 63.200 -0.021 0.000 0.921 151 S HN 0.408 nan 8.310 nan 0.000 0.527 152 Y N 1.100 121.404 120.300 0.006 0.000 2.319 152 Y HA 0.475 5.028 4.550 0.004 0.000 0.328 152 Y C 1.054 176.978 175.900 0.040 0.000 1.133 152 Y CA 0.289 58.412 58.100 0.038 0.000 1.265 152 Y CB 1.256 39.741 38.460 0.042 0.000 1.218 152 Y HN 0.775 nan 8.280 nan 0.000 0.508 153 S N 2.306 118.144 115.700 0.231 0.000 2.568 153 S HA 0.466 4.939 4.470 0.005 0.000 0.293 153 S C -1.184 173.443 174.600 0.044 0.000 1.089 153 S CA -0.831 57.424 58.200 0.092 0.000 0.945 153 S CB 1.096 64.348 63.200 0.086 0.000 1.077 153 S HN 0.662 nan 8.310 nan 0.000 0.485 154 Q N 1.732 121.415 119.800 -0.195 0.000 2.293 154 Q HA 0.571 4.914 4.340 0.005 0.000 0.261 154 Q C -1.666 174.118 176.000 -0.361 0.000 0.960 154 Q CA -0.426 55.297 55.803 -0.133 0.000 0.882 154 Q CB 1.650 30.346 28.738 -0.070 0.000 1.275 154 Q HN 0.653 nan 8.270 nan 0.000 0.445 155 Y N -1.074 119.327 120.300 0.168 0.000 2.615 155 Y HA 0.464 5.016 4.550 0.004 0.000 0.341 155 Y C 0.674 176.726 175.900 0.253 0.000 1.089 155 Y CA -0.724 57.507 58.100 0.217 0.000 1.049 155 Y CB 2.006 40.674 38.460 0.347 0.000 1.296 155 Y HN 0.780 nan 8.280 nan 0.000 0.470 156 G N 2.326 111.361 108.800 0.393 0.000 2.372 156 G HA2 -0.193 3.770 3.960 0.005 0.000 0.297 156 G HA3 -0.193 3.770 3.960 0.005 0.000 0.297 156 G C -2.763 172.322 174.900 0.307 0.000 1.005 156 G CA -0.742 44.547 45.100 0.316 0.000 1.173 156 G HN 0.286 nan 8.290 nan 0.000 0.511 157 P HA 0.355 nan 4.420 nan 0.000 0.271 157 P C -0.192 177.272 177.300 0.272 0.000 1.216 157 P CA -0.439 62.801 63.100 0.233 0.000 0.776 157 P CB 1.703 33.500 31.700 0.161 0.000 0.881 158 L N 3.297 124.729 121.223 0.348 0.000 2.319 158 L HA 0.324 4.667 4.340 0.005 0.000 0.281 158 L C -0.164 176.923 176.870 0.361 0.000 1.005 158 L CA -0.216 54.849 54.840 0.375 0.000 0.828 158 L CB 1.236 43.600 42.059 0.508 0.000 1.227 158 L HN 0.265 nan 8.230 nan 0.000 0.415 159 Q N 3.301 123.260 119.800 0.266 0.000 2.274 159 Q HA 0.490 4.833 4.340 0.005 0.000 0.256 159 Q C -0.744 175.416 176.000 0.268 0.000 0.927 159 Q CA -0.271 55.673 55.803 0.236 0.000 0.939 159 Q CB 1.582 30.412 28.738 0.154 0.000 1.201 159 Q HN 0.692 nan 8.270 nan 0.000 0.426 160 S N 1.584 117.485 115.700 0.334 0.000 2.571 160 S HA 0.328 4.800 4.470 0.005 0.000 0.284 160 S C 0.268 175.099 174.600 0.384 0.000 1.128 160 S CA -0.496 57.922 58.200 0.364 0.000 0.970 160 S CB 1.723 65.239 63.200 0.527 0.000 1.039 160 S HN 0.566 nan 8.310 nan 0.000 0.485 161 T N 4.768 119.488 114.554 0.278 0.000 2.814 161 T HA 0.128 4.481 4.350 0.005 0.000 0.254 161 T C -1.243 173.632 174.700 0.290 0.000 1.037 161 T CA 1.045 63.308 62.100 0.271 0.000 1.143 161 T CB -0.897 68.066 68.868 0.158 0.000 0.866 161 T HN 0.533 nan 8.240 nan 0.000 0.431 162 P HA 0.086 nan 4.420 nan 0.000 0.230 162 P C 0.418 177.787 177.300 0.115 0.000 1.158 162 P CA 0.788 63.974 63.100 0.142 0.000 0.769 162 P CB -0.021 31.734 31.700 0.091 0.000 0.807 163 K N -1.657 118.827 120.400 0.140 0.000 3.291 163 K HA -0.145 4.178 4.320 0.005 0.000 0.290 163 K C -0.819 175.891 176.600 0.183 0.000 1.235 163 K CA 0.115 56.388 56.287 -0.024 0.000 0.848 163 K CB -1.699 30.595 32.500 -0.344 0.000 1.295 163 K HN 0.195 nan 8.250 nan 0.000 0.497 164 L N 0.858 122.167 121.223 0.144 0.000 2.334 164 L HA 0.603 4.946 4.340 0.005 0.000 0.273 164 L C -0.210 176.509 176.870 -0.253 0.000 1.013 164 L CA -1.089 53.751 54.840 -0.000 0.000 0.816 164 L CB 1.219 43.253 42.059 -0.043 0.000 1.278 164 L HN -0.016 nan 8.230 nan 0.000 0.431 165 Y N 1.240 121.251 120.300 -0.482 0.000 2.638 165 Y HA 0.826 5.379 4.550 0.005 0.000 0.339 165 Y C -0.815 174.958 175.900 -0.212 0.000 1.084 165 Y CA -0.922 56.814 58.100 -0.606 0.000 1.068 165 Y CB 2.285 40.202 38.460 -0.906 0.000 1.294 165 Y HN 0.619 nan 8.280 nan 0.000 0.480 166 A N 1.687 124.245 122.820 -0.438 0.000 2.594 166 A HA 0.793 5.115 4.320 0.005 0.000 0.295 166 A C -2.212 175.511 177.584 0.232 0.000 1.071 166 A CA -0.582 51.469 52.037 0.022 0.000 0.685 166 A CB 1.286 20.316 19.000 0.049 0.000 1.285 166 A HN 0.549 nan 8.150 nan 0.000 0.405 167 V N 1.537 121.730 119.914 0.466 0.000 2.876 167 V HA 0.825 4.947 4.120 0.005 0.000 0.312 167 V C -0.286 175.947 176.094 0.231 0.000 1.085 167 V CA -0.418 62.116 62.300 0.391 0.000 0.945 167 V CB 1.944 33.915 31.823 0.247 0.000 1.017 167 V HN 1.068 nan 8.190 nan 0.000 0.428 168 M N 2.924 122.482 119.600 -0.069 0.000 2.421 168 M HA 0.586 5.069 4.480 0.005 0.000 0.287 168 M C -1.684 174.564 176.300 -0.087 0.000 1.183 168 M CA -0.660 54.431 55.300 -0.348 0.000 0.916 168 M CB 2.458 34.282 32.600 -1.294 0.000 1.701 168 M HN 0.596 nan 8.290 nan 0.000 0.470 169 K N 3.124 123.517 120.400 -0.013 0.000 2.262 169 K HA 0.397 4.719 4.320 0.005 0.000 0.282 169 K C -1.320 175.458 176.600 0.297 0.000 1.066 169 K CA -0.268 56.128 56.287 0.182 0.000 0.901 169 K CB 0.623 33.171 32.500 0.081 0.000 1.089 169 K HN 0.569 nan 8.250 nan 0.000 0.476 170 H N 2.166 121.355 119.070 0.199 0.000 3.042 170 H HA 0.204 4.762 4.556 0.005 0.000 0.345 170 H C -0.975 174.199 175.328 -0.255 0.000 1.052 170 H CA -0.637 55.402 56.048 -0.014 0.000 1.311 170 H CB 0.653 30.237 29.762 -0.296 0.000 1.810 170 H HN 0.546 nan 8.280 nan 0.000 0.505 171 N N 3.601 121.691 118.700 -1.018 0.000 2.705 171 N HA -0.160 4.583 4.740 0.005 0.000 0.255 171 N C 0.948 175.923 175.510 -0.892 0.000 1.008 171 N CA 1.987 54.455 53.050 -0.970 0.000 0.742 171 N CB -1.253 36.698 38.487 -0.894 0.000 0.906 171 N HN 1.262 nan 8.380 nan 0.000 0.541 172 G N -1.722 106.162 108.800 -1.525 0.000 2.148 172 G HA2 -0.353 3.610 3.960 0.005 0.000 0.254 172 G HA3 -0.353 3.610 3.960 0.005 0.000 0.254 172 G C -0.013 174.655 174.900 -0.387 0.000 0.981 172 G CA 0.946 45.554 45.100 -0.819 0.000 0.670 172 G HN 0.642 nan 8.290 nan 0.000 0.528 173 K N -1.039 119.159 120.400 -0.337 0.000 2.509 173 K HA 0.749 5.071 4.320 0.005 0.000 0.266 173 K C -0.553 176.115 176.600 0.113 0.000 0.987 173 K CA -1.083 55.149 56.287 -0.092 0.000 0.868 173 K CB 1.992 34.331 32.500 -0.269 0.000 1.421 173 K HN 0.082 nan 8.250 nan 0.000 0.444 174 I N 2.200 122.859 120.570 0.149 0.000 2.354 174 I HA 0.293 4.466 4.170 0.005 0.000 0.292 174 I C -1.013 175.250 176.117 0.243 0.000 0.989 174 I CA -0.736 60.701 61.300 0.230 0.000 1.188 174 I CB 0.599 38.727 38.000 0.214 0.000 1.342 174 I HN 0.388 nan 8.210 nan 0.000 0.457 175 Y N 4.021 124.402 120.300 0.134 0.000 2.361 175 Y HA 0.546 5.099 4.550 0.005 0.000 0.332 175 Y C 0.750 176.806 175.900 0.260 0.000 1.101 175 Y CA -0.524 57.673 58.100 0.163 0.000 1.137 175 Y CB 1.986 40.446 38.460 -0.001 0.000 1.207 175 Y HN 0.547 nan 8.280 nan 0.000 0.463 176 T N -1.427 113.387 114.554 0.434 0.000 2.883 176 T HA 0.540 4.893 4.350 0.005 0.000 0.296 176 T C -1.201 173.566 174.700 0.112 0.000 1.117 176 T CA -0.960 61.327 62.100 0.312 0.000 1.006 176 T CB 0.939 70.017 68.868 0.351 0.000 1.191 176 T HN 0.335 nan 8.240 nan 0.000 0.508 177 Y N 1.159 121.336 120.300 -0.205 0.000 2.314 177 Y HA 0.545 5.098 4.550 0.004 0.000 0.334 177 Y C 1.207 177.152 175.900 0.074 0.000 1.266 177 Y CA 0.128 58.141 58.100 -0.145 0.000 1.391 177 Y CB 0.893 39.151 38.460 -0.335 0.000 1.306 177 Y HN 0.839 nan 8.280 nan 0.000 0.558 178 N N -0.469 118.375 118.700 0.240 0.000 2.708 178 N HA 0.500 5.243 4.740 0.005 0.000 0.257 178 N C -0.518 175.105 175.510 0.189 0.000 1.373 178 N CA 0.315 53.501 53.050 0.226 0.000 0.843 178 N CB 1.965 40.536 38.487 0.141 0.000 1.503 178 N HN 0.851 nan 8.380 nan 0.000 0.504 179 G N 1.093 109.997 108.800 0.174 0.000 2.464 179 G HA2 -0.133 3.830 3.960 0.005 0.000 0.216 179 G HA3 -0.133 3.830 3.960 0.005 0.000 0.216 179 G C -1.547 173.441 174.900 0.147 0.000 1.186 179 G CA -0.534 44.648 45.100 0.136 0.000 1.010 179 G HN 0.623 nan 8.290 nan 0.000 0.585 180 E N 0.767 121.041 120.200 0.122 0.000 2.260 180 E HA 0.500 4.853 4.350 0.005 0.000 0.266 180 E C 0.086 176.748 176.600 0.105 0.000 0.887 180 E CA -0.173 56.298 56.400 0.119 0.000 0.777 180 E CB 1.762 31.518 29.700 0.092 0.000 1.205 180 E HN 0.860 nan 8.360 nan 0.000 0.414 181 T N -0.073 114.552 114.554 0.117 0.000 2.932 181 T HA 0.141 4.494 4.350 0.005 0.000 0.312 181 T C -1.682 173.061 174.700 0.072 0.000 1.071 181 T CA -1.093 61.060 62.100 0.089 0.000 1.128 181 T CB 0.659 69.587 68.868 0.100 0.000 0.984 181 T HN 0.240 nan 8.240 nan 0.000 0.549 182 P HA 0.280 nan 4.420 nan 0.000 0.243 182 P C -0.474 176.844 177.300 0.030 0.000 1.672 182 P CA -0.423 62.698 63.100 0.035 0.000 1.000 182 P CB -0.063 31.651 31.700 0.024 0.000 1.562 183 N N 0.642 119.369 118.700 0.044 0.000 2.642 183 N HA 0.108 4.851 4.740 0.005 0.000 0.308 183 N C 0.244 175.791 175.510 0.062 0.000 1.914 183 N CA -0.187 52.889 53.050 0.043 0.000 0.893 183 N CB 2.000 40.510 38.487 0.038 0.000 1.322 183 N HN 0.048 nan 8.380 nan 0.000 0.490 184 V N -0.684 119.278 119.914 0.078 0.000 3.051 184 V HA 0.562 4.684 4.120 0.005 0.000 0.306 184 V C 0.924 177.088 176.094 0.117 0.000 1.083 184 V CA -0.095 62.280 62.300 0.125 0.000 1.104 184 V CB 0.894 32.828 31.823 0.184 0.000 1.027 184 V HN 0.352 nan 8.190 nan 0.000 0.483 185 T N 0.226 114.845 114.554 0.108 0.000 2.676 185 T HA 0.818 5.171 4.350 0.005 0.000 0.269 185 T C -0.052 174.615 174.700 -0.055 0.000 0.952 185 T CA -0.089 62.032 62.100 0.035 0.000 1.040 185 T CB 1.518 70.405 68.868 0.032 0.000 1.352 185 T HN 1.420 nan 8.240 nan 0.000 0.554 186 T N -1.674 112.828 114.554 -0.087 0.000 2.916 186 T HA 0.812 5.164 4.350 0.005 0.000 0.292 186 T C -1.034 173.682 174.700 0.027 0.000 1.055 186 T CA -0.942 61.102 62.100 -0.093 0.000 1.009 186 T CB 2.075 70.900 68.868 -0.072 0.000 1.118 186 T HN 0.808 nan 8.240 nan 0.000 0.497 187 K N 0.078 120.487 120.400 0.014 0.000 2.469 187 K HA 0.644 4.967 4.320 0.005 0.000 0.268 187 K C -1.660 174.741 176.600 -0.331 0.000 1.027 187 K CA -0.984 55.178 56.287 -0.209 0.000 0.893 187 K CB 2.187 34.511 32.500 -0.294 0.000 1.460 187 K HN 0.828 nan 8.250 nan 0.000 0.449 188 Y N -1.888 118.019 120.300 -0.656 0.000 2.644 188 Y HA 0.631 5.184 4.550 0.004 0.000 0.338 188 Y C -1.575 173.770 175.900 -0.924 0.000 1.119 188 Y CA -1.303 56.282 58.100 -0.857 0.000 1.060 188 Y CB 0.928 38.618 38.460 -1.283 0.000 1.294 188 Y HN 0.427 nan 8.280 nan 0.000 0.472 189 Y N 0.195 120.482 120.300 -0.021 0.000 2.322 189 Y HA 0.511 5.064 4.550 0.006 0.000 0.324 189 Y C -0.194 175.701 175.900 -0.009 0.000 1.027 189 Y CA -1.123 56.959 58.100 -0.030 0.000 1.179 189 Y CB 2.201 40.643 38.460 -0.031 0.000 1.136 189 Y HN 0.685 nan 8.280 nan 0.000 0.449 190 S N 2.107 117.871 115.700 0.105 0.000 2.549 190 S HA 0.360 4.833 4.470 0.005 0.000 0.286 190 S C -0.078 174.549 174.600 0.044 0.000 1.314 190 S CA 0.087 58.304 58.200 0.027 0.000 1.062 190 S CB 0.293 63.495 63.200 0.003 0.000 0.865 190 S HN 0.589 nan 8.310 nan 0.000 0.498 191 T N 3.000 117.567 114.554 0.023 0.000 3.143 191 T HA 0.267 4.620 4.350 0.005 0.000 0.312 191 T C -0.223 174.501 174.700 0.040 0.000 0.986 191 T CA -0.660 61.462 62.100 0.037 0.000 1.024 191 T CB 1.411 70.321 68.868 0.070 0.000 1.030 191 T HN 0.491 nan 8.240 nan 0.000 0.448 192 T N 3.977 118.536 114.554 0.008 0.000 2.918 192 T HA 0.174 4.527 4.350 0.005 0.000 0.302 192 T C 0.804 175.511 174.700 0.012 0.000 1.045 192 T CA -0.361 61.745 62.100 0.010 0.000 1.114 192 T CB 0.094 68.955 68.868 -0.013 0.000 0.965 192 T HN 0.712 nan 8.240 nan 0.000 0.540 193 N N 0.692 119.412 118.700 0.033 0.000 2.727 193 N HA -0.226 4.517 4.740 0.005 0.000 0.249 193 N C 0.674 176.164 175.510 -0.034 0.000 1.048 193 N CA 1.064 54.109 53.050 -0.009 0.000 0.714 193 N CB -1.737 36.712 38.487 -0.063 0.000 0.959 193 N HN 0.952 nan 8.380 nan 0.000 0.544 194 Y N 0.560 120.813 120.300 -0.078 0.000 2.256 194 Y HA -0.218 4.334 4.550 0.005 0.000 0.288 194 Y C 1.806 177.659 175.900 -0.078 0.000 1.155 194 Y CA 1.738 59.794 58.100 -0.074 0.000 1.203 194 Y CB -0.216 38.207 38.460 -0.060 0.000 0.980 194 Y HN 0.203 nan 8.280 nan 0.000 0.530 195 D N 0.613 120.354 120.400 -1.098 0.000 2.269 195 D HA -0.146 4.497 4.640 0.005 0.000 0.208 195 D C 1.542 177.572 176.300 -0.451 0.000 0.963 195 D CA 1.249 54.665 54.000 -0.974 0.000 0.864 195 D CB -0.641 39.647 40.800 -0.853 0.000 0.936 195 D HN 0.561 nan 8.370 nan 0.000 0.505 196 S N -0.310 115.199 115.700 -0.319 0.000 2.557 196 S HA 0.204 4.677 4.470 0.005 0.000 0.223 196 S C 0.654 175.134 174.600 -0.199 0.000 0.969 196 S CA -0.644 57.423 58.200 -0.222 0.000 0.927 196 S CB -0.040 63.059 63.200 -0.168 0.000 0.806 196 S HN 0.013 nan 8.310 nan 0.000 0.489 197 V N 3.753 123.543 119.914 -0.206 0.000 2.493 197 V HA 0.068 4.191 4.120 0.005 0.000 0.292 197 V C 0.454 176.428 176.094 -0.199 0.000 1.016 197 V CA -0.042 62.153 62.300 -0.176 0.000 1.097 197 V CB -0.383 31.360 31.823 -0.134 0.000 0.947 197 V HN 0.534 nan 8.190 nan 0.000 0.479 198 N N 5.478 124.075 118.700 -0.173 0.000 2.520 198 N HA 0.335 5.078 4.740 0.005 0.000 0.273 198 N C -0.538 174.868 175.510 -0.173 0.000 1.155 198 N CA -0.572 52.361 53.050 -0.194 0.000 0.967 198 N CB 0.726 39.142 38.487 -0.120 0.000 1.092 198 N HN 0.460 nan 8.380 nan 0.000 0.457 199 M N 1.526 120.964 119.600 -0.270 0.000 2.364 199 M HA 0.238 4.721 4.480 0.005 0.000 0.334 199 M C -0.364 175.820 176.300 -0.194 0.000 1.107 199 M CA -0.422 54.751 55.300 -0.212 0.000 0.988 199 M CB 1.447 33.880 32.600 -0.277 0.000 1.673 199 M HN 0.308 nan 8.290 nan 0.000 0.441 200 T N 2.481 116.919 114.554 -0.193 0.000 2.756 200 T HA 0.616 4.969 4.350 0.005 0.000 0.290 200 T C 0.027 174.438 174.700 -0.481 0.000 0.985 200 T CA -0.519 61.373 62.100 -0.347 0.000 0.955 200 T CB 0.850 69.452 68.868 -0.443 0.000 0.930 200 T HN 0.688 nan 8.240 nan 0.000 0.451 201 A N 2.814 125.377 122.820 -0.427 0.000 2.301 201 A HA 0.653 4.976 4.320 0.005 0.000 0.298 201 A C 0.102 177.470 177.584 -0.360 0.000 1.185 201 A CA -0.556 51.294 52.037 -0.311 0.000 0.830 201 A CB -0.012 18.809 19.000 -0.298 0.000 1.112 201 A HN 0.889 nan 8.150 nan 0.000 0.508 202 F N 1.349 121.327 119.950 0.047 0.000 2.641 202 F HA 0.223 4.753 4.527 0.004 0.000 0.302 202 F C 0.920 176.764 175.800 0.073 0.000 1.098 202 F CA -0.031 57.999 58.000 0.050 0.000 1.318 202 F CB 0.209 39.221 39.000 0.020 0.000 1.035 202 F HN 0.741 nan 8.300 nan 0.000 0.551 203 C N -3.439 115.992 119.300 0.218 0.000 3.332 203 C HA 0.527 4.990 4.460 0.005 0.000 0.329 203 C C -0.626 174.494 174.990 0.217 0.000 1.434 203 C CA -1.439 57.691 59.018 0.186 0.000 1.314 203 C CB 0.857 28.701 27.740 0.173 0.000 1.664 203 C HN -0.028 nan 8.230 nan 0.000 0.457 204 D N 1.158 121.636 120.400 0.130 0.000 2.423 204 D HA 0.537 5.180 4.640 0.005 0.000 0.238 204 D C -0.319 176.062 176.300 0.136 0.000 1.142 204 D CA 0.718 54.739 54.000 0.035 0.000 0.884 204 D CB 0.283 41.021 40.800 -0.103 0.000 1.199 204 D HN 0.657 nan 8.370 nan 0.000 0.438 205 F N -0.677 119.185 119.950 -0.147 0.000 2.662 205 F HA 0.649 5.178 4.527 0.004 0.000 0.312 205 F C -1.527 174.144 175.800 -0.216 0.000 1.113 205 F CA -1.205 56.761 58.000 -0.056 0.000 0.951 205 F CB 0.986 40.046 39.000 0.100 0.000 1.344 205 F HN 0.142 nan 8.300 nan 0.000 0.462 206 Y N 1.180 121.648 120.300 0.279 0.000 2.602 206 Y HA 0.741 5.294 4.550 0.005 0.000 0.342 206 Y C -0.602 175.525 175.900 0.379 0.000 1.029 206 Y CA -1.410 56.815 58.100 0.208 0.000 1.080 206 Y CB 1.876 40.360 38.460 0.039 0.000 1.284 206 Y HN 0.403 nan 8.280 nan 0.000 0.485 207 I N 3.387 124.265 120.570 0.513 0.000 2.447 207 I HA 0.420 4.593 4.170 0.005 0.000 0.287 207 I C -0.900 175.494 176.117 0.461 0.000 1.023 207 I CA -0.763 60.827 61.300 0.483 0.000 1.083 207 I CB 1.317 39.546 38.000 0.382 0.000 1.245 207 I HN 0.512 nan 8.210 nan 0.000 0.434 208 I N 7.887 128.749 120.570 0.486 0.000 2.478 208 I HA 0.329 4.501 4.170 0.005 0.000 0.287 208 I C -2.346 173.929 176.117 0.264 0.000 1.042 208 I CA -1.890 59.635 61.300 0.375 0.000 1.067 208 I CB 2.766 40.964 38.000 0.330 0.000 1.233 208 I HN 0.238 nan 8.210 nan 0.000 0.431 209 P HA 0.077 nan 4.420 nan 0.000 0.269 209 P C 0.351 177.528 177.300 -0.205 0.000 1.215 209 P CA -0.271 62.486 63.100 -0.572 0.000 0.780 209 P CB 1.055 32.481 31.700 -0.457 0.000 0.898 210 R N 1.709 122.028 120.500 -0.303 0.000 2.127 210 R HA -0.209 4.134 4.340 0.005 0.000 0.238 210 R C 1.597 177.861 176.300 -0.060 0.000 1.134 210 R CA 1.797 57.820 56.100 -0.128 0.000 0.975 210 R CB -0.260 29.865 30.300 -0.292 0.000 0.865 210 R HN 0.422 nan 8.270 nan 0.000 0.447 211 E N 0.374 120.510 120.200 -0.106 0.000 2.171 211 E HA -0.181 4.172 4.350 0.005 0.000 0.197 211 E C 0.635 177.225 176.600 -0.016 0.000 0.997 211 E CA 1.407 57.772 56.400 -0.058 0.000 0.810 211 E CB 0.087 29.751 29.700 -0.060 0.000 0.738 211 E HN 0.472 nan 8.360 nan 0.000 0.467 212 E N 0.002 120.207 120.200 0.007 0.000 2.423 212 E HA 0.020 4.373 4.350 0.005 0.000 0.198 212 E C 0.839 177.475 176.600 0.060 0.000 1.038 212 E CA -0.161 56.259 56.400 0.032 0.000 1.011 212 E CB 0.310 30.040 29.700 0.049 0.000 1.118 212 E HN 0.266 nan 8.360 nan 0.000 0.451 213 E N 1.074 121.326 120.200 0.087 0.000 2.171 213 E HA -0.236 4.117 4.350 0.005 0.000 0.197 213 E C 1.903 178.499 176.600 -0.007 0.000 0.997 213 E CA 1.704 58.164 56.400 0.099 0.000 0.810 213 E CB 0.123 29.932 29.700 0.181 0.000 0.738 213 E HN 0.255 nan 8.360 nan 0.000 0.467 214 S N -0.710 114.980 115.700 -0.016 0.000 2.399 214 S HA -0.163 4.309 4.470 0.005 0.000 0.231 214 S C 2.005 176.544 174.600 -0.101 0.000 1.022 214 S CA 1.577 59.747 58.200 -0.050 0.000 0.983 214 S CB -0.598 62.576 63.200 -0.044 0.000 0.803 214 S HN 0.226 nan 8.310 nan 0.000 0.480 215 T N 1.219 115.716 114.554 -0.095 0.000 2.737 215 T HA -0.098 4.255 4.350 0.005 0.000 0.265 215 T C 2.096 176.687 174.700 -0.182 0.000 1.038 215 T CA 1.213 63.209 62.100 -0.173 0.000 1.144 215 T CB -1.043 67.782 68.868 -0.071 0.000 0.866 215 T HN 0.640 nan 8.240 nan 0.000 0.434 216 C N 1.681 120.944 119.300 -0.060 0.000 2.413 216 C HA -0.142 4.321 4.460 0.005 0.000 0.276 216 C C 2.981 177.802 174.990 -0.281 0.000 1.236 216 C CA 1.626 60.582 59.018 -0.104 0.000 1.735 216 C CB -1.429 26.145 27.740 -0.277 0.000 2.031 216 C HN 0.579 nan 8.230 nan 0.000 0.474 217 T N 0.095 114.510 114.554 -0.232 0.000 2.720 217 T HA -0.202 4.151 4.350 0.005 0.000 0.268 217 T C 1.614 176.192 174.700 -0.204 0.000 1.037 217 T CA 2.027 64.010 62.100 -0.195 0.000 1.144 217 T CB -0.415 68.443 68.868 -0.016 0.000 0.864 217 T HN 0.703 nan 8.240 nan 0.000 0.444 218 E N 0.394 120.465 120.200 -0.216 0.000 2.085 218 E HA -0.125 4.228 4.350 0.005 0.000 0.194 218 E C 1.768 178.223 176.600 -0.240 0.000 0.994 218 E CA 1.465 57.719 56.400 -0.242 0.000 0.801 218 E CB -0.461 29.049 29.700 -0.317 0.000 0.743 218 E HN 0.724 nan 8.360 nan 0.000 0.453 219 Y N -0.180 120.010 120.300 -0.184 0.000 2.181 219 Y HA -0.191 4.362 4.550 0.005 0.000 0.288 219 Y C 2.167 177.937 175.900 -0.216 0.000 1.146 219 Y CA 0.661 58.646 58.100 -0.192 0.000 1.164 219 Y CB -0.084 38.245 38.460 -0.217 0.000 0.982 219 Y HN 0.130 nan 8.280 nan 0.000 0.515 220 I N 0.247 120.707 120.570 -0.184 0.000 2.226 220 I HA -0.303 3.870 4.170 0.005 0.000 0.245 220 I C 1.749 177.792 176.117 -0.122 0.000 1.100 220 I CA 1.387 62.520 61.300 -0.279 0.000 1.374 220 I CB -1.138 36.453 38.000 -0.682 0.000 1.057 220 I HN 0.363 nan 8.210 nan 0.000 0.413 221 N N 0.825 119.462 118.700 -0.105 0.000 2.216 221 N HA -0.155 4.588 4.740 0.005 0.000 0.183 221 N C 1.604 177.110 175.510 -0.007 0.000 1.017 221 N CA 1.224 54.251 53.050 -0.038 0.000 0.861 221 N CB -0.177 38.284 38.487 -0.043 0.000 0.986 221 N HN 0.393 nan 8.380 nan 0.000 0.428 222 N N -0.758 117.933 118.700 -0.016 0.000 2.168 222 N HA 0.180 4.922 4.740 0.005 0.000 0.216 222 N C -0.079 175.451 175.510 0.034 0.000 1.259 222 N CA 0.663 53.715 53.050 0.003 0.000 0.902 222 N CB 1.100 39.571 38.487 -0.028 0.000 1.079 222 N HN 0.220 nan 8.380 nan 0.000 0.507 223 G N 0.226 109.062 108.800 0.059 0.000 2.661 223 G HA2 -0.139 3.824 3.960 0.005 0.000 0.685 223 G HA3 -0.139 3.824 3.960 0.005 0.000 0.685 223 G C -0.746 174.256 174.900 0.171 0.000 1.298 223 G CA -0.382 44.770 45.100 0.087 0.000 0.855 223 G HN 0.165 nan 8.290 nan 0.000 0.560 224 L N 0.000 121.279 121.223 0.093 0.000 2.949 224 L HA 0.000 4.343 4.340 0.005 0.000 0.249 224 L CA 0.000 54.879 54.840 0.064 0.000 0.813 224 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502