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 5cyh_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.119 176.094 0.042 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.842 31.823 0.031 0.000 1.184 3 N N 1.979 120.709 118.700 0.050 0.000 2.498 3 N HA 0.474 nan 4.740 nan 0.000 0.287 3 N C -2.604 172.927 175.510 0.035 0.000 1.097 3 N CA -1.780 51.303 53.050 0.056 0.000 0.973 3 N CB 1.149 39.686 38.487 0.082 0.000 1.153 3 N HN -0.212 8.304 8.380 0.049 -0.107 0.472 4 P HA -0.050 nan 4.420 nan 0.000 0.269 4 P C -1.318 176.000 177.300 0.031 0.000 1.209 4 P CA -0.228 62.894 63.100 0.037 0.000 0.776 4 P CB 0.830 32.559 31.700 0.047 0.000 0.876 5 T N 1.180 115.762 114.554 0.047 0.000 2.829 5 T HA 0.628 nan 4.350 nan 0.000 0.280 5 T C -1.260 173.503 174.700 0.106 0.000 0.999 5 T CA -0.582 61.550 62.100 0.053 0.000 0.983 5 T CB 2.228 71.118 68.868 0.038 0.000 0.968 5 T HN -0.213 7.931 8.240 0.054 0.128 0.446 6 V N -0.832 119.165 119.914 0.139 0.000 3.074 6 V HA 1.212 nan 4.120 nan 0.000 0.314 6 V C -2.219 173.974 176.094 0.165 0.000 1.117 6 V CA -3.446 58.950 62.300 0.160 0.000 1.014 6 V CB 3.148 35.077 31.823 0.178 0.000 1.057 6 V HN 0.527 8.797 8.190 0.133 0.000 0.438 7 F N -3.445 116.584 119.950 0.132 0.000 2.603 7 F HA 0.997 nan 4.527 nan 0.000 0.317 7 F C -2.465 173.549 175.800 0.356 0.000 1.066 7 F CA -3.224 54.820 58.000 0.073 0.000 0.941 7 F CB 3.316 42.336 39.000 0.033 0.000 1.291 7 F HN 0.358 8.472 8.300 -0.311 0.000 0.472 8 F N -1.689 118.311 119.950 0.084 0.000 2.551 8 F HA 0.603 nan 4.527 nan 0.000 0.316 8 F C -1.328 174.620 175.800 0.247 0.000 1.089 8 F CA -3.017 55.038 58.000 0.092 0.000 0.915 8 F CB 3.032 42.174 39.000 0.237 0.000 1.186 8 F HN 0.575 9.044 8.300 0.280 0.000 0.456 9 D N 2.410 123.061 120.400 0.419 0.000 2.256 9 D HA 0.637 nan 4.640 nan 0.000 0.240 9 D C -1.253 175.178 176.300 0.218 0.000 1.062 9 D CA -0.470 53.714 54.000 0.306 0.000 0.832 9 D CB 2.329 43.299 40.800 0.284 0.000 1.135 9 D HN 0.796 9.266 8.370 0.311 0.086 0.484 10 I N 2.459 123.133 120.570 0.174 0.000 2.437 10 I HA 0.684 nan 4.170 nan 0.000 0.298 10 I C -1.786 174.377 176.117 0.076 0.000 0.984 10 I CA -2.069 59.309 61.300 0.130 0.000 1.214 10 I CB 1.363 39.420 38.000 0.095 0.000 1.365 10 I HN 0.702 9.008 8.210 0.160 0.000 0.469 11 A N 5.814 128.666 122.820 0.053 0.000 2.449 11 A HA 0.722 nan 4.320 nan 0.000 0.302 11 A C -2.354 175.212 177.584 -0.030 0.000 1.048 11 A CA -1.387 50.660 52.037 0.016 0.000 0.708 11 A CB 3.459 22.472 19.000 0.023 0.000 1.274 11 A HN 0.223 8.414 8.150 0.069 0.000 0.410 12 V N 1.675 121.537 119.914 -0.087 0.000 2.350 12 V HA 0.365 nan 4.120 nan 0.000 0.285 12 V C -0.405 175.602 176.094 -0.145 0.000 1.014 12 V CA -1.323 60.855 62.300 -0.204 0.000 0.831 12 V CB 0.317 31.920 31.823 -0.367 0.000 1.000 12 V HN 0.587 8.739 8.190 -0.065 0.000 0.433 13 D N 8.486 128.818 120.400 -0.113 0.000 2.882 13 D HA -0.411 nan 4.640 nan 0.000 0.229 13 D C 0.100 176.376 176.300 -0.041 0.000 1.167 13 D CA 1.625 55.585 54.000 -0.068 0.000 0.759 13 D CB -1.276 39.481 40.800 -0.071 0.000 1.088 13 D HN 0.981 9.282 8.370 -0.116 0.000 0.425 14 G N -5.000 103.781 108.800 -0.032 0.000 2.313 14 G HA2 -0.474 nan 3.960 nan 0.000 0.215 14 G HA3 -0.474 nan 3.960 nan 0.000 0.215 14 G C -0.296 174.597 174.900 -0.011 0.000 1.023 14 G CA -0.074 45.017 45.100 -0.015 0.000 0.626 14 G HN 0.106 8.346 8.290 -0.035 0.029 0.503 15 E N 3.492 123.680 120.200 -0.020 0.000 2.351 15 E HA 0.229 nan 4.350 nan 0.000 0.266 15 E C -1.830 174.770 176.600 -0.001 0.000 1.031 15 E CA -2.464 53.931 56.400 -0.009 0.000 0.911 15 E CB -0.296 29.398 29.700 -0.010 0.000 0.986 15 E HN -0.437 7.839 8.360 -0.034 0.064 0.446 16 P HA 0.042 nan 4.420 nan 0.000 0.268 16 P C -1.541 175.776 177.300 0.027 0.000 1.204 16 P CA 0.392 63.506 63.100 0.023 0.000 0.768 16 P CB 0.721 32.436 31.700 0.025 0.000 0.842 17 L N 3.894 125.138 121.223 0.036 0.000 2.488 17 L HA 0.453 nan 4.340 nan 0.000 0.186 17 L C -0.459 176.437 176.870 0.043 0.000 1.124 17 L CA -0.228 54.639 54.840 0.047 0.000 0.838 17 L CB 1.761 43.853 42.059 0.055 0.000 1.107 17 L HN 0.653 8.810 8.230 0.041 0.098 0.494 18 G N -4.195 104.634 108.800 0.049 0.000 2.315 18 G HA2 -0.066 nan 3.960 nan 0.000 0.294 18 G HA3 -0.066 nan 3.960 nan 0.000 0.294 18 G C -3.438 171.498 174.900 0.061 0.000 1.300 18 G CA -0.169 44.955 45.100 0.039 0.000 0.843 18 G HN -0.939 7.388 8.290 0.061 0.000 0.527 19 R N -0.766 119.759 120.500 0.042 0.000 2.514 19 R HA 0.835 nan 4.340 nan 0.000 0.301 19 R C -1.163 175.132 176.300 -0.008 0.000 0.962 19 R CA -0.916 55.225 56.100 0.069 0.000 0.882 19 R CB 2.041 32.366 30.300 0.040 0.000 1.143 19 R HN 0.114 8.393 8.270 0.014 0.000 0.452 20 V N 7.097 126.983 119.914 -0.047 0.000 2.495 20 V HA 0.473 nan 4.120 nan 0.000 0.298 20 V C -1.581 174.217 176.094 -0.494 0.000 1.031 20 V CA -1.320 60.791 62.300 -0.316 0.000 0.871 20 V CB 1.941 33.505 31.823 -0.432 0.000 0.988 20 V HN 0.624 8.857 8.190 0.071 0.000 0.432 21 S N 4.128 119.514 115.700 -0.522 0.000 2.578 21 S HA 0.970 nan 4.470 nan 0.000 0.301 21 S C -1.058 173.134 174.600 -0.681 0.000 1.091 21 S CA -2.275 55.658 58.200 -0.446 0.000 1.032 21 S CB 2.417 65.534 63.200 -0.138 0.000 1.064 21 S HN 0.501 8.547 8.310 -0.441 0.000 0.508 22 F N -0.452 119.397 119.950 -0.169 0.000 2.556 22 F HA 0.583 nan 4.527 nan 0.000 0.314 22 F C -1.445 174.204 175.800 -0.252 0.000 1.106 22 F CA -1.231 56.606 58.000 -0.272 0.000 0.911 22 F CB 3.793 42.547 39.000 -0.411 0.000 1.190 22 F HN 0.826 9.072 8.300 -0.089 0.000 0.448 23 E N 2.396 122.514 120.200 -0.138 0.000 2.227 23 E HA 0.604 nan 4.350 nan 0.000 0.282 23 E C -1.532 174.774 176.600 -0.490 0.000 1.015 23 E CA -1.418 54.851 56.400 -0.218 0.000 0.823 23 E CB 2.402 31.993 29.700 -0.181 0.000 1.081 23 E HN 0.724 8.987 8.360 -0.162 0.000 0.396 24 L N 5.092 126.102 121.223 -0.355 0.000 2.287 24 L HA 0.419 nan 4.340 nan 0.000 0.287 24 L C 0.000 176.717 176.870 -0.255 0.000 1.022 24 L CA -1.618 52.991 54.840 -0.385 0.000 0.814 24 L CB 1.571 43.575 42.059 -0.091 0.000 1.217 24 L HN 0.053 8.176 8.230 -0.179 0.000 0.420 25 F N 3.854 123.806 119.950 0.003 0.000 2.659 25 F HA 0.095 nan 4.527 nan 0.000 0.360 25 F C -0.079 175.746 175.800 0.042 0.000 1.218 25 F CA -2.254 55.753 58.000 0.012 0.000 1.317 25 F CB -2.868 36.127 39.000 -0.008 0.000 1.697 25 F HN 0.889 8.884 8.300 -0.508 0.000 0.637 26 A N 3.909 126.831 122.820 0.170 0.000 2.067 26 A HA -0.301 nan 4.320 nan 0.000 0.219 26 A C 0.642 178.292 177.584 0.111 0.000 1.158 26 A CA 2.566 54.677 52.037 0.124 0.000 0.661 26 A CB -0.726 18.326 19.000 0.087 0.000 0.801 26 A HN 0.050 8.317 8.150 0.134 -0.037 0.452 27 D N -2.347 118.126 120.400 0.122 0.000 2.178 27 D HA -0.184 nan 4.640 nan 0.000 0.202 27 D C 1.262 177.604 176.300 0.071 0.000 0.974 27 D CA 1.825 55.876 54.000 0.084 0.000 0.841 27 D CB -0.236 40.609 40.800 0.075 0.000 0.953 27 D HN -0.299 8.289 8.370 0.153 -0.127 0.478 28 K N -3.251 117.207 120.400 0.097 0.000 2.365 28 K HA 0.182 nan 4.320 nan 0.000 0.195 28 K C 0.092 176.739 176.600 0.078 0.000 1.079 28 K CA 0.777 57.102 56.287 0.063 0.000 0.979 28 K CB 2.949 35.462 32.500 0.022 0.000 0.929 28 K HN -0.582 7.633 8.250 0.158 0.130 0.523 29 V N -4.279 115.709 119.914 0.124 0.000 2.464 29 V HA 0.584 nan 4.120 nan 0.000 0.255 29 V C -2.376 173.784 176.094 0.110 0.000 0.946 29 V CA -3.570 58.795 62.300 0.109 0.000 0.988 29 V CB -1.283 30.631 31.823 0.151 0.000 1.210 29 V HN -0.017 8.272 8.190 0.165 0.000 0.523 30 P HA -0.166 nan 4.420 nan 0.000 0.216 30 P C 1.236 178.579 177.300 0.072 0.000 1.153 30 P CA 2.817 65.962 63.100 0.074 0.000 0.848 30 P CB 0.293 32.024 31.700 0.052 0.000 0.787 31 K N -2.261 118.169 120.400 0.050 0.000 2.057 31 K HA -0.285 nan 4.320 nan 0.000 0.206 31 K C 2.428 179.094 176.600 0.109 0.000 1.050 31 K CA 3.395 59.699 56.287 0.029 0.000 0.935 31 K CB 0.052 32.479 32.500 -0.122 0.000 0.715 31 K HN -0.273 8.442 8.250 0.037 -0.443 0.439 32 T N 0.772 115.411 114.554 0.142 0.000 2.737 32 T HA -0.198 nan 4.350 nan 0.000 0.265 32 T C 1.753 176.433 174.700 -0.032 0.000 1.038 32 T CA 4.506 66.683 62.100 0.129 0.000 1.144 32 T CB -0.300 68.592 68.868 0.041 0.000 0.866 32 T HN -0.274 8.374 8.240 0.124 -0.334 0.434 33 A N 0.654 123.514 122.820 0.066 0.000 1.968 33 A HA -0.137 nan 4.320 nan 0.000 0.217 33 A C 1.674 179.329 177.584 0.120 0.000 1.169 33 A CA 3.096 55.218 52.037 0.142 0.000 0.638 33 A CB -0.724 18.374 19.000 0.164 0.000 0.812 33 A HN 0.157 8.366 8.150 0.099 0.000 0.446 34 E N -1.058 119.189 120.200 0.079 0.000 2.072 34 E HA -0.354 nan 4.350 nan 0.000 0.191 34 E C 1.749 178.320 176.600 -0.048 0.000 0.985 34 E CA 2.583 59.002 56.400 0.030 0.000 0.801 34 E CB -0.242 29.482 29.700 0.040 0.000 0.750 34 E HN 0.171 8.584 8.360 0.088 0.000 0.452 35 N N -0.008 118.646 118.700 -0.076 0.000 2.036 35 N HA -0.340 nan 4.740 nan 0.000 0.195 35 N C 1.970 177.455 175.510 -0.043 0.000 1.037 35 N CA 3.226 56.155 53.050 -0.201 0.000 0.855 35 N CB -0.084 38.307 38.487 -0.161 0.000 1.033 35 N HN -0.569 7.819 8.380 0.013 0.000 0.423 36 F N 0.399 120.306 119.950 -0.071 0.000 2.186 36 F HA -0.312 nan 4.527 nan 0.000 0.299 36 F C 1.604 177.418 175.800 0.022 0.000 1.090 36 F CA 3.376 61.415 58.000 0.065 0.000 1.307 36 F CB 0.377 39.505 39.000 0.214 0.000 1.019 36 F HN -0.389 8.020 8.300 0.182 0.000 0.489 37 R N -0.222 120.403 120.500 0.208 0.000 2.080 37 R HA -0.513 nan 4.340 nan 0.000 0.236 37 R C 1.946 178.184 176.300 -0.103 0.000 1.137 37 R CA 3.681 59.822 56.100 0.070 0.000 0.943 37 R CB -0.086 30.249 30.300 0.058 0.000 0.846 37 R HN 0.050 8.459 8.270 0.232 0.000 0.431 38 A N -1.722 120.990 122.820 -0.180 0.000 2.019 38 A HA -0.200 nan 4.320 nan 0.000 0.219 38 A C 2.549 179.864 177.584 -0.449 0.000 1.164 38 A CA 2.910 54.768 52.037 -0.298 0.000 0.644 38 A CB -0.789 18.004 19.000 -0.345 0.000 0.805 38 A HN 0.373 8.435 8.150 -0.146 0.000 0.449 39 L N -3.175 117.724 121.223 -0.539 0.000 2.270 39 L HA -0.229 nan 4.340 nan 0.000 0.210 39 L C 2.235 178.689 176.870 -0.693 0.000 1.104 39 L CA 2.423 56.760 54.840 -0.839 0.000 0.804 39 L CB -0.267 41.048 42.059 -1.239 0.000 0.937 39 L HN -0.413 7.444 8.230 -0.433 0.113 0.450 40 S N -0.333 115.121 115.700 -0.409 0.000 2.371 40 S HA -0.289 nan 4.470 nan 0.000 0.224 40 S C 1.476 175.946 174.600 -0.218 0.000 1.029 40 S CA 3.733 61.819 58.200 -0.189 0.000 0.978 40 S CB 0.181 63.335 63.200 -0.076 0.000 0.833 40 S HN 0.076 8.152 8.310 -0.391 0.000 0.466 41 T N -5.677 108.748 114.554 -0.215 0.000 2.942 41 T HA 0.075 nan 4.350 nan 0.000 0.265 41 T C 1.322 175.892 174.700 -0.217 0.000 1.062 41 T CA 0.748 62.743 62.100 -0.175 0.000 1.139 41 T CB 0.823 69.611 68.868 -0.133 0.000 0.883 41 T HN -0.352 7.755 8.240 -0.221 0.000 0.468 42 G N 1.685 110.294 108.800 -0.318 0.000 2.175 42 G HA2 -0.268 nan 3.960 nan 0.000 0.244 42 G HA3 -0.268 nan 3.960 nan 0.000 0.244 42 G C 0.717 175.421 174.900 -0.326 0.000 0.982 42 G CA 0.399 45.279 45.100 -0.366 0.000 0.641 42 G HN -0.105 7.969 8.290 -0.360 0.000 0.527 43 E N 0.757 120.793 120.200 -0.274 0.000 2.331 43 E HA -0.234 nan 4.350 nan 0.000 0.199 43 E C 0.735 177.194 176.600 -0.234 0.000 1.008 43 E CA 2.128 58.403 56.400 -0.209 0.000 0.843 43 E CB -0.438 29.163 29.700 -0.165 0.000 0.761 43 E HN -0.140 8.006 8.360 -0.267 0.054 0.507 44 K N -2.867 117.313 120.400 -0.366 0.000 2.417 44 K HA 0.057 nan 4.320 nan 0.000 0.196 44 K C 0.447 176.953 176.600 -0.158 0.000 1.023 44 K CA -0.934 55.181 56.287 -0.286 0.000 1.122 44 K CB -0.097 32.173 32.500 -0.382 0.000 0.850 44 K HN -0.395 7.506 8.250 -0.518 0.038 0.521 45 G N -0.517 108.169 108.800 -0.190 0.000 2.253 45 G HA2 -0.322 nan 3.960 nan 0.000 0.209 45 G HA3 -0.322 nan 3.960 nan 0.000 0.209 45 G C -1.273 173.667 174.900 0.067 0.000 0.997 45 G CA 0.122 45.230 45.100 0.013 0.000 0.640 45 G HN 0.221 8.270 8.290 -0.289 0.068 0.496 46 F N -3.421 116.390 119.950 -0.231 0.000 2.685 46 F HA 0.562 nan 4.527 nan 0.000 0.315 46 F C -2.166 173.269 175.800 -0.608 0.000 1.126 46 F CA -2.923 54.863 58.000 -0.356 0.000 0.950 46 F CB 1.634 40.489 39.000 -0.241 0.000 1.360 46 F HN -0.921 6.898 8.300 -0.802 0.000 0.469 47 G N -2.106 106.122 108.800 -0.953 0.000 2.344 47 G HA2 -0.115 nan 3.960 nan 0.000 0.282 47 G HA3 -0.115 nan 3.960 nan 0.000 0.282 47 G C -1.482 172.884 174.900 -0.889 0.000 1.281 47 G CA 0.215 44.654 45.100 -1.101 0.000 0.877 47 G HN -0.542 7.199 8.290 -0.915 0.000 0.494 48 Y N -2.398 117.595 120.300 -0.511 0.000 2.544 48 Y HA -0.116 nan 4.550 nan 0.000 0.286 48 Y C -0.076 175.646 175.900 -0.297 0.000 1.141 48 Y CA -0.219 57.670 58.100 -0.353 0.000 1.299 48 Y CB 0.861 39.053 38.460 -0.446 0.000 1.030 48 Y HN 0.195 8.136 8.280 -0.566 0.000 0.543 49 K N 0.207 120.520 120.400 -0.146 0.000 2.379 49 K HA -0.250 nan 4.320 nan 0.000 0.284 49 K C 0.731 177.295 176.600 -0.061 0.000 1.044 49 K CA 1.516 57.734 56.287 -0.115 0.000 0.974 49 K CB -0.174 32.257 32.500 -0.115 0.000 0.962 49 K HN -0.470 7.596 8.250 -0.219 0.053 0.474 50 G N 5.962 114.738 108.800 -0.040 0.000 2.175 50 G HA2 -0.301 nan 3.960 nan 0.000 0.244 50 G HA3 -0.301 nan 3.960 nan 0.000 0.244 50 G C -0.708 174.203 174.900 0.018 0.000 0.982 50 G CA 0.024 45.118 45.100 -0.011 0.000 0.641 50 G HN 0.732 8.988 8.290 -0.057 0.000 0.527 51 S N -0.123 115.603 115.700 0.044 0.000 2.693 51 S HA 0.449 nan 4.470 nan 0.000 0.276 51 S C -0.897 173.748 174.600 0.075 0.000 1.192 51 S CA -1.560 56.706 58.200 0.110 0.000 0.994 51 S CB 2.572 65.905 63.200 0.222 0.000 1.012 51 S HN -0.347 7.926 8.310 0.014 0.045 0.550 52 C N -3.134 116.230 119.300 0.106 0.000 2.505 52 C HA 0.991 nan 4.460 nan 0.000 0.358 52 C C -0.850 174.165 174.990 0.042 0.000 1.226 52 C CA -2.999 56.097 59.018 0.130 0.000 1.900 52 C CB 2.926 30.754 27.740 0.148 0.000 2.306 52 C HN 0.256 8.582 8.230 0.160 0.000 0.512 53 F N 0.738 120.746 119.950 0.097 0.000 2.390 53 F HA 0.202 nan 4.527 nan 0.000 0.361 53 F C 0.410 176.232 175.800 0.037 0.000 1.124 53 F CA -0.383 57.638 58.000 0.035 0.000 1.149 53 F CB 0.162 39.189 39.000 0.045 0.000 1.160 53 F HN 0.305 8.884 8.300 0.465 0.000 0.501 54 H N 2.745 121.846 119.070 0.051 0.000 2.563 54 H HA 0.123 nan 4.556 nan 0.000 0.264 54 H C -0.584 174.789 175.328 0.075 0.000 0.957 54 H CA -0.059 56.027 56.048 0.063 0.000 1.173 54 H CB 1.182 30.954 29.762 0.017 0.000 1.420 54 H HN 0.110 8.192 8.280 -0.329 0.000 0.551 55 R N -0.140 120.219 120.500 -0.236 0.000 2.531 55 R HA 0.238 nan 4.340 nan 0.000 0.293 55 R C -2.733 173.537 176.300 -0.050 0.000 1.124 55 R CA -0.239 55.792 56.100 -0.115 0.000 0.945 55 R CB 2.448 32.625 30.300 -0.204 0.000 1.195 55 R HN -0.791 7.257 8.270 -0.306 0.039 0.433 56 I N 7.223 127.814 120.570 0.035 0.000 2.468 56 I HA 0.525 nan 4.170 nan 0.000 0.285 56 I C -1.952 174.205 176.117 0.066 0.000 1.039 56 I CA -0.716 60.619 61.300 0.058 0.000 1.074 56 I CB 3.554 41.616 38.000 0.104 0.000 1.228 56 I HN 0.118 8.362 8.210 0.056 0.000 0.436 57 I N 7.051 127.659 120.570 0.063 0.000 2.390 57 I HA 0.397 nan 4.170 nan 0.000 0.283 57 I C -2.469 173.736 176.117 0.147 0.000 1.016 57 I CA -3.444 57.934 61.300 0.129 0.000 1.151 57 I CB 2.189 40.327 38.000 0.231 0.000 1.293 57 I HN 0.590 8.811 8.210 0.019 0.000 0.458 58 P HA -0.178 nan 4.420 nan 0.000 0.262 58 P C -0.271 177.111 177.300 0.137 0.000 1.182 58 P CA 1.085 64.242 63.100 0.096 0.000 0.761 58 P CB -0.387 31.346 31.700 0.055 0.000 0.795 59 G N 2.775 111.659 108.800 0.140 0.000 2.157 59 G HA2 -0.406 nan 3.960 nan 0.000 0.248 59 G HA3 -0.406 nan 3.960 nan 0.000 0.248 59 G C -1.455 173.623 174.900 0.297 0.000 0.979 59 G CA 0.473 45.674 45.100 0.169 0.000 0.650 59 G HN 0.612 9.321 8.290 0.110 -0.353 0.529 60 F N 0.104 120.119 119.950 0.108 0.000 1.835 60 F HA 0.533 nan 4.527 nan 0.000 0.231 60 F C -2.472 173.409 175.800 0.136 0.000 1.216 60 F CA -0.228 57.858 58.000 0.144 0.000 1.310 60 F CB 1.901 40.989 39.000 0.147 0.000 1.827 60 F HN -0.587 7.829 8.300 0.249 0.034 0.352 61 M N -7.155 112.299 119.600 -0.243 0.000 2.790 61 M HA 0.367 nan 4.480 nan 0.000 0.272 61 M C -2.824 173.425 176.300 -0.085 0.000 1.168 61 M CA -0.785 54.389 55.300 -0.210 0.000 0.829 61 M CB 3.177 35.525 32.600 -0.419 0.000 1.675 61 M HN -0.325 7.895 8.290 -0.117 0.000 0.505 62 C N 0.143 119.478 119.300 0.059 0.000 2.322 62 C HA 0.750 nan 4.460 nan 0.000 0.324 62 C C -1.449 173.675 174.990 0.223 0.000 1.284 62 C CA -0.897 58.212 59.018 0.152 0.000 1.606 62 C CB 0.430 28.266 27.740 0.160 0.000 2.251 62 C HN 0.401 8.699 8.230 0.112 0.000 0.502 63 Q N 5.151 124.994 119.800 0.071 0.000 2.353 63 Q HA 0.799 nan 4.340 nan 0.000 0.268 63 Q C -1.738 173.898 176.000 -0.605 0.000 1.045 63 Q CA -1.530 54.131 55.803 -0.238 0.000 0.811 63 Q CB 4.016 32.574 28.738 -0.301 0.000 1.305 63 Q HN 0.854 9.058 8.270 0.052 0.097 0.447 64 G N 1.007 109.180 108.800 -1.046 0.000 2.976 64 G HA2 0.707 nan 3.960 nan 0.000 0.276 64 G HA3 0.707 nan 3.960 nan 0.000 0.276 64 G C -1.833 172.632 174.900 -0.724 0.000 1.207 64 G CA -0.551 43.953 45.100 -0.993 0.000 0.803 64 G HN 0.101 7.606 8.290 -1.309 0.000 0.572 65 G N -1.913 106.716 108.800 -0.284 0.000 2.195 65 G HA2 -0.441 nan 3.960 nan 0.000 0.246 65 G HA3 -0.441 nan 3.960 nan 0.000 0.246 65 G C -1.191 173.893 174.900 0.307 0.000 0.984 65 G CA 0.284 45.545 45.100 0.269 0.000 0.633 65 G HN 0.149 8.279 8.290 -0.266 0.000 0.525 66 D N 1.769 122.233 120.400 0.107 0.000 2.483 66 D HA 0.048 nan 4.640 nan 0.000 0.220 66 D C 0.106 176.406 176.300 -0.001 0.000 1.173 66 D CA -2.058 51.899 54.000 -0.071 0.000 0.964 66 D CB -1.285 39.346 40.800 -0.282 0.000 1.046 66 D HN -0.245 8.124 8.370 0.098 0.060 0.517 67 F N 2.302 122.304 119.950 0.086 0.000 2.797 67 F HA 0.263 nan 4.527 nan 0.000 0.302 67 F C -0.219 175.597 175.800 0.027 0.000 1.130 67 F CA -0.218 57.859 58.000 0.127 0.000 1.387 67 F CB -0.471 38.629 39.000 0.166 0.000 1.107 67 F HN -0.427 7.753 8.300 -0.154 0.027 0.577 68 T N -4.018 110.339 114.554 -0.328 0.000 3.018 68 T HA 0.139 nan 4.350 nan 0.000 0.246 68 T C 0.696 175.081 174.700 -0.525 0.000 1.026 68 T CA 0.763 62.690 62.100 -0.288 0.000 1.081 68 T CB 0.755 69.436 68.868 -0.312 0.000 0.970 68 T HN -0.260 7.840 8.240 -0.476 -0.146 0.475 69 R N -0.559 119.552 120.500 -0.647 0.000 2.487 69 R HA 0.172 nan 4.340 nan 0.000 0.272 69 R C -0.816 175.100 176.300 -0.640 0.000 0.928 69 R CA -0.881 54.880 56.100 -0.566 0.000 1.077 69 R CB 1.527 31.644 30.300 -0.306 0.000 1.265 69 R HN -0.179 8.120 8.270 -0.541 -0.353 0.537 70 H N -4.615 114.396 119.070 -0.098 0.000 3.010 70 H HA -0.354 nan 4.556 nan 0.000 0.272 70 H C -0.767 174.479 175.328 -0.136 0.000 1.151 70 H CA 1.105 57.108 56.048 -0.076 0.000 1.159 70 H CB -2.393 27.364 29.762 -0.009 0.000 1.295 70 H HN -0.290 7.857 8.280 -0.627 -0.243 0.344 71 N N -4.753 113.774 118.700 -0.288 0.000 2.036 71 N HA -0.013 nan 4.740 nan 0.000 0.228 71 N C 0.307 175.484 175.510 -0.554 0.000 1.368 71 N CA -0.628 52.254 53.050 -0.280 0.000 0.846 71 N CB 1.373 39.794 38.487 -0.110 0.000 1.145 71 N HN -0.379 8.004 8.380 -0.357 -0.218 0.502 72 G N -0.562 107.733 108.800 -0.842 0.000 2.201 72 G HA2 -0.204 nan 3.960 nan 0.000 0.212 72 G HA3 -0.204 nan 3.960 nan 0.000 0.212 72 G C 0.429 175.184 174.900 -0.241 0.000 0.994 72 G CA 0.550 45.306 45.100 -0.574 0.000 0.644 72 G HN 0.099 8.247 8.290 -0.746 -0.305 0.508 73 T N -2.408 112.012 114.554 -0.224 0.000 3.122 73 T HA 0.249 nan 4.350 nan 0.000 0.250 73 T C 0.078 174.683 174.700 -0.159 0.000 1.067 73 T CA -0.769 61.244 62.100 -0.146 0.000 0.966 73 T CB 0.293 69.092 68.868 -0.116 0.000 1.002 73 T HN -0.023 8.403 8.240 -0.273 -0.349 0.542 74 G N 0.855 109.528 108.800 -0.213 0.000 3.183 74 G HA2 0.512 nan 3.960 nan 0.000 0.247 74 G HA3 0.512 nan 3.960 nan 0.000 0.247 74 G C -1.523 173.219 174.900 -0.263 0.000 1.211 74 G CA -1.027 43.932 45.100 -0.235 0.000 0.835 74 G HN -0.680 7.742 8.290 -0.252 -0.283 0.604 75 G N -1.387 107.161 108.800 -0.421 0.000 2.555 75 G HA2 -0.189 nan 3.960 nan 0.000 0.686 75 G HA3 -0.189 nan 3.960 nan 0.000 0.686 75 G C -2.549 172.106 174.900 -0.409 0.000 1.275 75 G CA -0.437 44.298 45.100 -0.608 0.000 0.871 75 G HN -0.318 7.706 8.290 -0.443 0.000 0.603 76 K N -2.266 117.960 120.400 -0.290 0.000 2.607 76 K HA 0.515 nan 4.320 nan 0.000 0.287 76 K C -1.712 175.045 176.600 0.261 0.000 0.996 76 K CA -1.275 55.020 56.287 0.012 0.000 0.876 76 K CB 3.288 35.758 32.500 -0.050 0.000 1.496 76 K HN -0.244 7.784 8.250 -0.371 0.000 0.415 77 S N -1.134 114.727 115.700 0.268 0.000 2.730 77 S HA 0.502 nan 4.470 nan 0.000 0.284 77 S C 1.827 176.536 174.600 0.181 0.000 1.153 77 S CA -1.152 57.204 58.200 0.260 0.000 0.995 77 S CB 3.655 67.069 63.200 0.356 0.000 1.058 77 S HN 0.250 8.693 8.310 0.222 0.000 0.552 78 I N -5.683 114.802 120.570 -0.142 0.000 3.334 78 I HA -0.072 nan 4.170 nan 0.000 0.282 78 I C -0.253 175.673 176.117 -0.317 0.000 1.313 78 I CA 1.877 63.040 61.300 -0.228 0.000 1.396 78 I CB -0.447 37.200 38.000 -0.588 0.000 1.054 78 I HN 0.456 8.835 8.210 -0.305 -0.353 0.495 79 Y N -2.074 118.204 120.300 -0.037 0.000 2.445 79 Y HA 0.193 nan 4.550 nan 0.000 0.247 79 Y C -0.136 175.777 175.900 0.021 0.000 1.129 79 Y CA -1.064 57.003 58.100 -0.055 0.000 1.251 79 Y CB 1.451 39.799 38.460 -0.186 0.000 1.176 79 Y HN -0.227 7.938 8.280 -0.060 0.079 0.522 80 G N -1.862 107.049 108.800 0.183 0.000 2.356 80 G HA2 -0.103 nan 3.960 nan 0.000 0.288 80 G HA3 -0.103 nan 3.960 nan 0.000 0.288 80 G C -1.264 173.714 174.900 0.130 0.000 1.302 80 G CA -0.283 44.893 45.100 0.128 0.000 0.887 80 G HN -0.963 7.430 8.290 0.172 0.000 0.521 81 E N -0.184 120.064 120.200 0.080 0.000 2.118 81 E HA -0.231 nan 4.350 nan 0.000 0.195 81 E C -0.155 176.516 176.600 0.118 0.000 0.992 81 E CA 2.266 58.703 56.400 0.062 0.000 0.804 81 E CB 0.107 29.821 29.700 0.024 0.000 0.741 81 E HN 0.455 8.848 8.360 0.055 0.000 0.458 82 K N -4.882 115.615 120.400 0.162 0.000 2.512 82 K HA 0.289 nan 4.320 nan 0.000 0.263 82 K C -1.551 175.233 176.600 0.308 0.000 0.966 82 K CA -1.595 54.797 56.287 0.176 0.000 0.851 82 K CB 3.072 35.614 32.500 0.070 0.000 1.395 82 K HN -0.731 7.581 8.250 0.159 0.033 0.440 83 F N -4.428 115.561 119.950 0.064 0.000 2.662 83 F HA 0.310 nan 4.527 nan 0.000 0.312 83 F C -1.986 173.814 175.800 0.001 0.000 1.113 83 F CA -2.424 55.591 58.000 0.024 0.000 0.951 83 F CB 2.571 41.586 39.000 0.024 0.000 1.344 83 F HN 0.382 8.659 8.300 -0.037 0.000 0.462 84 E N -1.800 118.400 120.200 -0.000 0.000 2.425 84 E HA -0.179 nan 4.350 nan 0.000 0.258 84 E C -0.931 175.552 176.600 -0.196 0.000 1.151 84 E CA -0.035 56.317 56.400 -0.080 0.000 0.958 84 E CB 0.452 30.145 29.700 -0.011 0.000 0.968 84 E HN 0.043 8.484 8.360 0.134 0.000 0.451 85 D N 1.928 122.225 120.400 -0.173 0.000 2.343 85 D HA 0.002 nan 4.640 nan 0.000 0.255 85 D C -0.421 175.709 176.300 -0.282 0.000 1.187 85 D CA 0.723 54.550 54.000 -0.288 0.000 0.875 85 D CB 0.117 40.748 40.800 -0.282 0.000 1.136 85 D HN -0.123 8.550 8.370 -0.098 -0.363 0.469 86 E N 5.812 125.855 120.200 -0.260 0.000 2.046 86 E HA -0.313 nan 4.350 nan 0.000 0.190 86 E C -1.024 175.452 176.600 -0.205 0.000 0.982 86 E CA 2.053 58.363 56.400 -0.149 0.000 0.800 86 E CB 0.695 30.363 29.700 -0.052 0.000 0.756 86 E HN 0.681 8.886 8.360 -0.258 0.000 0.449 87 N N -6.144 112.337 118.700 -0.366 0.000 3.356 87 N HA -0.073 nan 4.740 nan 0.000 0.246 87 N C -1.793 173.422 175.510 -0.492 0.000 1.480 87 N CA -0.315 52.551 53.050 -0.308 0.000 0.877 87 N CB 0.685 39.121 38.487 -0.085 0.000 1.431 87 N HN -0.638 7.464 8.380 -0.463 0.000 0.500 88 F N -3.711 116.267 119.950 0.047 0.000 2.790 88 F HA 0.348 nan 4.527 nan 0.000 0.371 88 F C -0.066 175.757 175.800 0.039 0.000 1.293 88 F CA -1.480 56.553 58.000 0.056 0.000 1.205 88 F CB 0.209 39.246 39.000 0.061 0.000 1.047 88 F HN 0.128 8.527 8.300 0.165 0.000 0.510 89 I N -0.834 119.815 120.570 0.132 0.000 2.208 89 I HA -0.359 nan 4.170 nan 0.000 0.245 89 I C 0.308 176.453 176.117 0.046 0.000 1.097 89 I CA 3.490 64.832 61.300 0.071 0.000 1.363 89 I CB 0.263 38.277 38.000 0.024 0.000 1.051 89 I HN -0.270 8.331 8.210 0.078 -0.344 0.413 90 L N -2.581 118.666 121.223 0.039 0.000 2.343 90 L HA 0.103 nan 4.340 nan 0.000 0.275 90 L C -1.275 175.599 176.870 0.005 0.000 1.056 90 L CA -0.578 54.251 54.840 -0.017 0.000 0.804 90 L CB 0.741 42.769 42.059 -0.052 0.000 1.203 90 L HN -0.265 8.001 8.230 0.061 0.000 0.440 91 K N -1.514 118.869 120.400 -0.029 0.000 2.346 91 K HA 0.341 nan 4.320 nan 0.000 0.238 91 K C -0.806 175.748 176.600 -0.078 0.000 1.039 91 K CA -2.790 53.506 56.287 0.015 0.000 0.861 91 K CB 2.881 35.421 32.500 0.067 0.000 1.278 91 K HN -0.033 8.184 8.250 -0.055 0.000 0.460 92 H N 1.390 120.468 119.070 0.012 0.000 2.882 92 H HA 0.221 nan 4.556 nan 0.000 0.258 92 H C 0.556 175.867 175.328 -0.029 0.000 1.579 92 H CA -0.592 55.446 56.048 -0.017 0.000 1.340 92 H CB -1.684 28.050 29.762 -0.046 0.000 1.645 92 H HN 0.317 9.092 8.280 0.299 -0.315 0.541 93 T N -1.891 112.687 114.554 0.040 0.000 3.088 93 T HA 0.040 nan 4.350 nan 0.000 0.259 93 T C -0.170 174.549 174.700 0.031 0.000 1.122 93 T CA 0.171 62.289 62.100 0.029 0.000 1.095 93 T CB 0.253 69.125 68.868 0.007 0.000 0.930 93 T HN -0.079 8.161 8.240 0.000 0.000 0.508 94 G N 0.399 109.220 108.800 0.036 0.000 2.315 94 G HA2 0.044 nan 3.960 nan 0.000 0.294 94 G HA3 0.044 nan 3.960 nan 0.000 0.294 94 G C -3.580 171.344 174.900 0.040 0.000 1.300 94 G CA -0.538 44.585 45.100 0.039 0.000 0.843 94 G HN -0.758 7.555 8.290 0.038 0.000 0.527 95 P HA -0.077 nan 4.420 nan 0.000 0.267 95 P C -0.199 177.116 177.300 0.025 0.000 1.201 95 P CA 0.666 63.792 63.100 0.043 0.000 0.775 95 P CB -0.082 31.643 31.700 0.042 0.000 0.854 96 G N 0.889 109.703 108.800 0.023 0.000 2.199 96 G HA2 -0.482 nan 3.960 nan 0.000 0.254 96 G HA3 -0.482 nan 3.960 nan 0.000 0.254 96 G C -0.428 174.456 174.900 -0.027 0.000 0.982 96 G CA 0.131 45.237 45.100 0.009 0.000 0.632 96 G HN 0.766 9.078 8.290 0.036 0.000 0.529 97 I N 2.340 122.882 120.570 -0.048 0.000 2.588 97 I HA 0.113 nan 4.170 nan 0.000 0.283 97 I C -1.480 174.478 176.117 -0.265 0.000 1.119 97 I CA -0.506 60.714 61.300 -0.132 0.000 1.419 97 I CB -0.417 37.520 38.000 -0.104 0.000 1.394 97 I HN -0.759 7.370 8.210 -0.014 0.073 0.562 98 L N 8.413 129.360 121.223 -0.459 0.000 2.305 98 L HA 0.614 nan 4.340 nan 0.000 0.284 98 L C -2.315 174.041 176.870 -0.857 0.000 1.013 98 L CA -1.165 53.226 54.840 -0.748 0.000 0.819 98 L CB 2.469 43.854 42.059 -1.123 0.000 1.227 98 L HN 0.415 8.386 8.230 -0.433 0.000 0.417 99 S N 4.849 120.103 115.700 -0.744 0.000 2.569 99 S HA 0.733 nan 4.470 nan 0.000 0.280 99 S C -1.824 172.720 174.600 -0.095 0.000 1.111 99 S CA -1.972 55.972 58.200 -0.428 0.000 0.887 99 S CB 2.472 65.325 63.200 -0.579 0.000 1.095 99 S HN 0.385 8.191 8.310 -0.841 0.000 0.476 100 M N 2.426 122.242 119.600 0.360 0.000 2.185 100 M HA 0.218 nan 4.480 nan 0.000 0.357 100 M C -1.066 175.601 176.300 0.612 0.000 1.260 100 M CA -2.032 53.519 55.300 0.418 0.000 1.124 100 M CB -0.084 32.662 32.600 0.244 0.000 1.600 100 M HN 0.539 8.971 8.290 0.413 0.106 0.467 101 A N 3.266 126.431 122.820 0.575 0.000 2.286 101 A HA 0.184 nan 4.320 nan 0.000 0.286 101 A C -2.627 175.184 177.584 0.377 0.000 1.097 101 A CA -0.546 51.812 52.037 0.536 0.000 0.821 101 A CB 1.163 20.369 19.000 0.344 0.000 1.076 101 A HN 0.065 8.387 8.150 0.457 0.102 0.490 102 N N -3.135 115.760 118.700 0.326 0.000 3.241 102 N HA 0.114 nan 4.740 nan 0.000 0.261 102 N C -1.711 173.873 175.510 0.125 0.000 1.521 102 N CA -0.051 53.099 53.050 0.168 0.000 0.881 102 N CB 1.934 40.479 38.487 0.097 0.000 1.487 102 N HN -0.513 8.092 8.380 0.375 0.000 0.539 103 A N -1.870 120.987 122.820 0.062 0.000 2.676 103 A HA 0.404 nan 4.320 nan 0.000 0.297 103 A C -1.105 176.492 177.584 0.023 0.000 1.132 103 A CA -0.454 51.611 52.037 0.046 0.000 0.972 103 A CB 0.476 19.494 19.000 0.031 0.000 1.197 103 A HN 0.378 8.552 8.150 0.040 0.000 0.524 104 G N -1.164 107.640 108.800 0.008 0.000 2.347 104 G HA2 -0.147 nan 3.960 nan 0.000 0.341 104 G HA3 -0.147 nan 3.960 nan 0.000 0.341 104 G C -3.631 171.266 174.900 -0.004 0.000 1.287 104 G CA -0.180 44.919 45.100 -0.002 0.000 0.984 104 G HN -0.614 7.928 8.290 0.003 -0.250 0.526 105 P HA -0.166 nan 4.420 nan 0.000 0.267 105 P C -1.054 176.253 177.300 0.012 0.000 1.205 105 P CA 0.157 63.273 63.100 0.026 0.000 0.765 105 P CB -0.287 31.431 31.700 0.030 0.000 0.828 106 N N 1.849 120.550 118.700 0.003 0.000 2.735 106 N HA -0.467 nan 4.740 nan 0.000 0.248 106 N C -0.701 174.773 175.510 -0.061 0.000 1.083 106 N CA 1.608 54.633 53.050 -0.042 0.000 0.703 106 N CB -1.684 36.796 38.487 -0.012 0.000 1.005 106 N HN 0.261 8.959 8.380 0.029 -0.300 0.550 107 T N -7.601 106.913 114.554 -0.067 0.000 3.313 107 T HA 0.235 nan 4.350 nan 0.000 0.263 107 T C 0.135 174.782 174.700 -0.089 0.000 0.983 107 T CA -1.500 60.570 62.100 -0.050 0.000 0.963 107 T CB 0.123 68.985 68.868 -0.011 0.000 1.141 107 T HN -0.584 7.622 8.240 -0.057 0.000 0.526 108 N N 3.021 121.565 118.700 -0.260 0.000 2.518 108 N HA 0.040 nan 4.740 nan 0.000 0.266 108 N C -0.404 175.042 175.510 -0.106 0.000 1.196 108 N CA 1.233 54.080 53.050 -0.339 0.000 0.947 108 N CB 1.475 39.390 38.487 -0.953 0.000 1.098 108 N HN -0.128 8.043 8.380 -0.348 0.000 0.450 109 G N 1.114 109.980 108.800 0.110 0.000 2.665 109 G HA2 0.251 nan 3.960 nan 0.000 0.204 109 G HA3 0.251 nan 3.960 nan 0.000 0.204 109 G C -1.358 173.752 174.900 0.350 0.000 1.883 109 G CA 0.257 45.501 45.100 0.239 0.000 0.734 109 G HN 0.386 8.739 8.290 0.105 0.000 0.811 110 S N -1.538 114.347 115.700 0.308 0.000 2.679 110 S HA 0.067 nan 4.470 nan 0.000 0.258 110 S C 0.156 175.115 174.600 0.599 0.000 1.068 110 S CA 0.257 58.749 58.200 0.488 0.000 1.115 110 S CB 1.859 65.364 63.200 0.509 0.000 1.078 110 S HN 0.176 8.609 8.310 0.204 0.000 0.603 111 Q N 1.852 121.868 119.800 0.360 0.000 2.352 111 Q HA 0.278 nan 4.340 nan 0.000 0.260 111 Q C -0.683 175.513 176.000 0.328 0.000 0.976 111 Q CA 0.581 56.534 55.803 0.251 0.000 0.881 111 Q CB 0.995 29.827 28.738 0.157 0.000 1.235 111 Q HN -0.264 8.163 8.270 0.260 0.000 0.419 112 F N -1.595 118.530 119.950 0.293 0.000 2.664 112 F HA 1.001 nan 4.527 nan 0.000 0.317 112 F C -2.473 173.476 175.800 0.249 0.000 1.108 112 F CA -2.585 55.584 58.000 0.282 0.000 0.957 112 F CB 3.492 42.696 39.000 0.341 0.000 1.365 112 F HN -0.044 7.878 8.300 -0.631 0.000 0.475 113 F N -6.073 113.916 119.950 0.066 0.000 2.631 113 F HA 0.802 nan 4.527 nan 0.000 0.308 113 F C -2.493 173.364 175.800 0.096 0.000 1.097 113 F CA -2.186 55.794 58.000 -0.032 0.000 0.952 113 F CB 3.133 42.036 39.000 -0.161 0.000 1.307 113 F HN 0.481 8.599 8.300 -0.302 0.000 0.450 114 I N -0.241 120.430 120.570 0.167 0.000 2.339 114 I HA 0.442 nan 4.170 nan 0.000 0.290 114 I C -0.508 175.671 176.117 0.103 0.000 0.994 114 I CA -1.714 59.640 61.300 0.089 0.000 1.191 114 I CB 1.656 39.790 38.000 0.224 0.000 1.343 114 I HN 0.325 8.699 8.210 0.273 0.000 0.458 115 C N 9.347 128.683 119.300 0.060 0.000 2.593 115 C HA 0.113 nan 4.460 nan 0.000 0.409 115 C C 1.058 176.099 174.990 0.085 0.000 1.304 115 C CA 0.553 59.634 59.018 0.105 0.000 2.007 115 C CB -0.531 27.279 27.740 0.118 0.000 2.614 115 C HN 0.796 9.012 8.230 -0.024 0.000 0.585 116 T N -1.049 113.565 114.554 0.099 0.000 3.176 116 T HA 0.252 nan 4.350 nan 0.000 0.263 116 T C -1.054 173.713 174.700 0.112 0.000 1.021 116 T CA -0.667 61.487 62.100 0.091 0.000 0.905 116 T CB -0.249 68.669 68.868 0.083 0.000 1.057 116 T HN 0.473 8.670 8.240 0.108 0.107 0.558 117 A N 0.619 123.519 122.820 0.135 0.000 2.610 117 A HA 0.206 nan 4.320 nan 0.000 0.291 117 A C -2.669 174.977 177.584 0.103 0.000 1.086 117 A CA -0.882 51.239 52.037 0.140 0.000 0.677 117 A CB 2.273 21.404 19.000 0.218 0.000 1.278 117 A HN -0.712 7.454 8.150 0.139 0.068 0.414 118 K N -0.808 119.639 120.400 0.078 0.000 2.379 118 K HA -0.069 nan 4.320 nan 0.000 0.284 118 K C -0.664 175.881 176.600 -0.092 0.000 1.044 118 K CA 0.556 56.860 56.287 0.029 0.000 0.974 118 K CB 0.181 32.710 32.500 0.048 0.000 0.962 118 K HN 0.154 8.461 8.250 0.096 0.000 0.474 119 T N 4.176 118.566 114.554 -0.274 0.000 3.466 119 T HA 0.296 nan 4.350 nan 0.000 0.297 119 T C 0.744 174.911 174.700 -0.887 0.000 1.640 119 T CA -1.987 59.499 62.100 -1.025 0.000 1.631 119 T CB -0.431 67.970 68.868 -0.778 0.000 0.928 119 T HN 0.431 8.607 8.240 -0.106 0.000 0.688 120 E N 3.933 123.896 120.200 -0.396 0.000 2.209 120 E HA -0.273 nan 4.350 nan 0.000 0.196 120 E C 0.779 177.327 176.600 -0.087 0.000 0.993 120 E CA 2.837 59.166 56.400 -0.119 0.000 0.819 120 E CB -1.148 28.577 29.700 0.042 0.000 0.745 120 E HN 0.458 8.665 8.360 -0.255 0.000 0.477 121 W N -2.710 118.592 121.300 0.003 0.000 2.538 121 W HA -0.120 nan 4.660 nan 0.000 0.254 121 W C 0.760 177.269 176.519 -0.017 0.000 1.249 121 W CA 0.625 57.961 57.345 -0.015 0.000 1.253 121 W CB -0.940 28.496 29.460 -0.040 0.000 1.130 121 W HN -0.429 7.818 8.180 0.135 0.014 0.618 122 L N -2.022 118.976 121.223 -0.375 0.000 2.607 122 L HA 0.002 nan 4.340 nan 0.000 0.228 122 L C -0.118 176.692 176.870 -0.100 0.000 1.123 122 L CA -0.390 54.319 54.840 -0.218 0.000 0.890 122 L CB -0.538 41.204 42.059 -0.528 0.000 1.103 122 L HN -0.347 7.399 8.230 -0.701 0.064 0.468 123 D N 0.950 121.341 120.400 -0.015 0.000 2.488 123 D HA -0.168 nan 4.640 nan 0.000 0.238 123 D C 1.297 177.615 176.300 0.031 0.000 1.138 123 D CA 2.382 56.482 54.000 0.166 0.000 0.873 123 D CB -0.293 40.590 40.800 0.138 0.000 1.183 123 D HN -0.421 7.761 8.370 -0.060 0.152 0.458 124 G N 3.038 111.826 108.800 -0.019 0.000 2.189 124 G HA2 -0.454 nan 3.960 nan 0.000 0.267 124 G HA3 -0.454 nan 3.960 nan 0.000 0.267 124 G C -0.106 174.288 174.900 -0.842 0.000 0.975 124 G CA 0.960 45.702 45.100 -0.596 0.000 0.644 124 G HN 0.572 8.993 8.290 0.218 0.000 0.537 125 K N -1.767 118.496 120.400 -0.228 0.000 2.387 125 K HA 0.090 nan 4.320 nan 0.000 0.197 125 K C -0.300 176.315 176.600 0.024 0.000 1.127 125 K CA 0.688 56.891 56.287 -0.140 0.000 0.950 125 K CB 1.978 34.430 32.500 -0.080 0.000 1.017 125 K HN -0.558 7.598 8.250 -0.003 0.091 0.519 126 H N -1.014 118.329 119.070 0.456 0.000 2.589 126 H HA 0.127 nan 4.556 nan 0.000 0.351 126 H C -1.492 174.166 175.328 0.551 0.000 1.074 126 H CA -0.709 55.651 56.048 0.520 0.000 1.203 126 H CB 2.583 32.693 29.762 0.580 0.000 1.558 126 H HN -0.616 7.985 8.280 0.534 0.000 0.522 127 V N 4.732 124.904 119.914 0.431 0.000 2.439 127 V HA -0.052 nan 4.120 nan 0.000 0.271 127 V C -0.643 175.611 176.094 0.267 0.000 1.040 127 V CA 0.084 62.511 62.300 0.211 0.000 1.002 127 V CB -0.038 31.772 31.823 -0.022 0.000 1.000 127 V HN 0.502 8.906 8.190 0.358 0.000 0.477 128 V N 7.266 127.270 119.914 0.149 0.000 2.530 128 V HA 0.282 nan 4.120 nan 0.000 0.282 128 V C -0.135 176.068 176.094 0.181 0.000 1.048 128 V CA 0.814 63.116 62.300 0.003 0.000 0.997 128 V CB -0.334 31.384 31.823 -0.175 0.000 0.987 128 V HN 0.445 8.721 8.190 0.143 0.000 0.477 129 F N 1.574 121.481 119.950 -0.071 0.000 2.915 129 F HA 0.514 nan 4.527 nan 0.000 0.347 129 F C -1.888 173.756 175.800 -0.260 0.000 1.104 129 F CA -1.431 56.547 58.000 -0.037 0.000 1.126 129 F CB 2.452 41.402 39.000 -0.084 0.000 1.145 129 F HN 0.893 8.936 8.300 -0.429 0.000 0.541 130 G N -0.808 107.460 108.800 -0.887 0.000 2.548 130 G HA2 0.546 nan 3.960 nan 0.000 0.301 130 G HA3 0.546 nan 3.960 nan 0.000 0.301 130 G C -3.326 171.098 174.900 -0.792 0.000 1.349 130 G CA 0.461 44.821 45.100 -1.235 0.000 0.792 130 G HN -0.689 7.148 8.290 -0.755 0.000 0.481 131 K N -4.549 115.482 120.400 -0.614 0.000 2.575 131 K HA 0.623 nan 4.320 nan 0.000 0.279 131 K C -1.090 175.457 176.600 -0.089 0.000 0.969 131 K CA -1.450 54.703 56.287 -0.222 0.000 0.868 131 K CB 3.605 36.097 32.500 -0.014 0.000 1.457 131 K HN 0.378 8.201 8.250 -0.712 0.000 0.426 132 V N 2.001 121.908 119.914 -0.013 0.000 2.493 132 V HA -0.192 nan 4.120 nan 0.000 0.292 132 V C -0.326 175.704 176.094 -0.107 0.000 1.016 132 V CA 1.717 63.964 62.300 -0.088 0.000 1.097 132 V CB -1.035 30.744 31.823 -0.073 0.000 0.947 132 V HN 0.347 8.424 8.190 -0.008 0.108 0.479 133 K N 7.784 128.090 120.400 -0.156 0.000 2.121 133 K HA 0.036 nan 4.320 nan 0.000 0.203 133 K C 0.286 176.821 176.600 -0.108 0.000 1.041 133 K CA 0.972 57.196 56.287 -0.104 0.000 0.969 133 K CB 1.363 33.802 32.500 -0.101 0.000 0.799 133 K HN 0.833 8.828 8.250 -0.245 0.108 0.456 134 E N -3.431 116.676 120.200 -0.154 0.000 2.393 134 E HA 0.215 nan 4.350 nan 0.000 0.273 134 E C -0.988 175.517 176.600 -0.158 0.000 0.918 134 E CA -0.619 55.707 56.400 -0.124 0.000 0.773 134 E CB 2.874 32.516 29.700 -0.098 0.000 1.275 134 E HN -0.628 7.602 8.360 -0.217 0.000 0.451 135 G N 1.350 110.085 108.800 -0.109 0.000 2.130 135 G HA2 -0.316 nan 3.960 nan 0.000 0.216 135 G HA3 -0.316 nan 3.960 nan 0.000 0.216 135 G C 0.246 175.092 174.900 -0.090 0.000 0.999 135 G CA 0.467 45.506 45.100 -0.102 0.000 0.686 135 G HN 0.591 8.832 8.290 -0.082 0.000 0.515 136 M N 0.253 119.810 119.600 -0.072 0.000 2.213 136 M HA -0.231 nan 4.480 nan 0.000 0.263 136 M C 0.289 176.573 176.300 -0.026 0.000 1.062 136 M CA 1.353 56.626 55.300 -0.045 0.000 1.105 136 M CB -0.708 31.873 32.600 -0.031 0.000 1.385 136 M HN 0.051 8.297 8.290 -0.073 0.000 0.417 137 N N -2.045 116.639 118.700 -0.026 0.000 2.309 137 N HA -0.250 nan 4.740 nan 0.000 0.182 137 N C 2.061 177.564 175.510 -0.011 0.000 1.018 137 N CA 2.906 55.947 53.050 -0.016 0.000 0.876 137 N CB -1.385 37.092 38.487 -0.015 0.000 0.972 137 N HN 0.481 8.830 8.380 -0.032 0.011 0.434 138 I N 0.070 120.630 120.570 -0.016 0.000 2.353 138 I HA -0.230 nan 4.170 nan 0.000 0.248 138 I C 1.588 177.701 176.117 -0.006 0.000 1.119 138 I CA 1.882 63.180 61.300 -0.003 0.000 1.417 138 I CB -1.099 36.896 38.000 -0.008 0.000 1.078 138 I HN -0.259 7.777 8.210 -0.030 0.156 0.421 139 V N 0.775 120.678 119.914 -0.017 0.000 2.343 139 V HA -0.526 nan 4.120 nan 0.000 0.247 139 V C 2.121 178.213 176.094 -0.004 0.000 1.051 139 V CA 5.025 67.318 62.300 -0.012 0.000 1.036 139 V CB -1.112 30.720 31.823 0.014 0.000 0.654 139 V HN -0.277 7.820 8.190 -0.026 0.078 0.451 140 E N -0.995 119.204 120.200 -0.003 0.000 2.085 140 E HA -0.449 nan 4.350 nan 0.000 0.194 140 E C 2.283 178.869 176.600 -0.024 0.000 0.994 140 E CA 3.168 59.563 56.400 -0.008 0.000 0.801 140 E CB -0.295 29.399 29.700 -0.010 0.000 0.743 140 E HN 0.124 8.481 8.360 -0.004 0.000 0.453 141 A N -1.848 120.965 122.820 -0.012 0.000 1.972 141 A HA -0.197 nan 4.320 nan 0.000 0.219 141 A C 2.496 180.097 177.584 0.028 0.000 1.169 141 A CA 2.645 54.674 52.037 -0.013 0.000 0.635 141 A CB -0.586 18.439 19.000 0.042 0.000 0.810 141 A HN -0.296 7.777 8.150 -0.002 0.076 0.446 142 M N -1.401 118.255 119.600 0.094 0.000 2.200 142 M HA -0.322 nan 4.480 nan 0.000 0.265 142 M C 2.021 178.414 176.300 0.155 0.000 1.066 142 M CA 3.788 59.215 55.300 0.213 0.000 1.127 142 M CB -0.030 32.570 32.600 -0.000 0.000 1.379 142 M HN -0.244 7.979 8.290 0.042 0.092 0.420 143 E N 0.029 120.246 120.200 0.028 0.000 2.171 143 E HA -0.374 nan 4.350 nan 0.000 0.197 143 E C 2.120 178.692 176.600 -0.046 0.000 0.997 143 E CA 3.412 59.819 56.400 0.012 0.000 0.810 143 E CB -0.210 29.494 29.700 0.007 0.000 0.738 143 E HN -0.049 8.317 8.360 0.011 0.000 0.467 144 R N -3.608 116.775 120.500 -0.195 0.000 2.285 144 R HA -0.201 nan 4.340 nan 0.000 0.213 144 R C 1.812 177.841 176.300 -0.451 0.000 1.068 144 R CA 1.398 57.283 56.100 -0.359 0.000 1.004 144 R CB -0.370 29.610 30.300 -0.534 0.000 0.873 144 R HN -0.649 7.360 8.270 -0.199 0.142 0.467 145 F N -3.065 116.895 119.950 0.017 0.000 2.695 145 F HA 0.142 nan 4.527 nan 0.000 0.303 145 F C -0.720 175.100 175.800 0.034 0.000 1.091 145 F CA 0.273 58.288 58.000 0.024 0.000 1.300 145 F CB 0.493 39.507 39.000 0.023 0.000 1.071 145 F HN -0.017 8.102 8.300 -0.010 0.174 0.578 146 G N -1.423 107.474 108.800 0.161 0.000 2.583 146 G HA2 0.580 nan 3.960 nan 0.000 0.280 146 G HA3 0.580 nan 3.960 nan 0.000 0.280 146 G C -1.442 173.512 174.900 0.089 0.000 1.376 146 G CA -1.323 43.852 45.100 0.125 0.000 1.043 146 G HN -0.622 7.670 8.290 0.098 0.058 0.538 147 S N -2.608 113.141 115.700 0.081 0.000 2.672 147 S HA 0.221 nan 4.470 nan 0.000 0.271 147 S C 0.813 175.455 174.600 0.069 0.000 1.171 147 S CA -0.715 57.526 58.200 0.067 0.000 0.817 147 S CB 1.728 64.967 63.200 0.065 0.000 1.150 147 S HN 0.134 8.495 8.310 0.085 0.000 0.478 148 R N 0.178 120.712 120.500 0.057 0.000 2.127 148 R HA -0.269 nan 4.340 nan 0.000 0.238 148 R C -0.205 176.132 176.300 0.061 0.000 1.134 148 R CA 3.158 59.291 56.100 0.055 0.000 0.975 148 R CB -0.224 30.096 30.300 0.033 0.000 0.865 148 R HN 0.599 8.897 8.270 0.047 0.000 0.447 149 N N -5.464 113.270 118.700 0.057 0.000 2.230 149 N HA 0.004 nan 4.740 nan 0.000 0.202 149 N C 0.150 175.701 175.510 0.069 0.000 1.119 149 N CA -0.960 52.125 53.050 0.058 0.000 0.851 149 N CB -0.042 38.472 38.487 0.046 0.000 0.990 149 N HN -0.542 7.841 8.380 0.055 0.030 0.497 150 G N -0.255 108.590 108.800 0.075 0.000 2.176 150 G HA2 -0.478 nan 3.960 nan 0.000 0.253 150 G HA3 -0.478 nan 3.960 nan 0.000 0.253 150 G C -0.375 174.573 174.900 0.080 0.000 0.979 150 G CA 0.391 45.535 45.100 0.074 0.000 0.641 150 G HN 0.272 8.411 8.290 0.077 0.198 0.530 151 K N 2.778 123.226 120.400 0.079 0.000 2.382 151 K HA 0.043 nan 4.320 nan 0.000 0.275 151 K C -1.137 175.521 176.600 0.096 0.000 1.009 151 K CA 0.441 56.779 56.287 0.085 0.000 0.970 151 K CB 0.881 33.423 32.500 0.071 0.000 0.934 151 K HN -0.600 7.904 8.250 0.072 -0.210 0.479 152 T N -2.213 112.404 114.554 0.106 0.000 2.902 152 T HA 0.432 nan 4.350 nan 0.000 0.283 152 T C 0.360 175.126 174.700 0.110 0.000 1.009 152 T CA -2.108 60.066 62.100 0.124 0.000 1.051 152 T CB 0.956 69.902 68.868 0.130 0.000 0.999 152 T HN -0.108 8.194 8.240 0.105 0.000 0.474 153 S N 2.506 118.291 115.700 0.143 0.000 2.436 153 S HA -0.167 nan 4.470 nan 0.000 0.228 153 S C -0.243 174.396 174.600 0.065 0.000 1.014 153 S CA 2.728 61.002 58.200 0.124 0.000 0.950 153 S CB 0.503 63.823 63.200 0.200 0.000 0.784 153 S HN 0.686 9.115 8.310 0.199 0.000 0.504 154 K N -1.160 119.245 120.400 0.009 0.000 2.443 154 K HA 0.453 nan 4.320 nan 0.000 0.251 154 K C -1.924 174.632 176.600 -0.072 0.000 0.972 154 K CA -1.322 54.905 56.287 -0.101 0.000 0.833 154 K CB 2.854 35.148 32.500 -0.345 0.000 1.317 154 K HN -0.781 7.447 8.250 0.042 0.047 0.441 155 K N 2.816 123.178 120.400 -0.062 0.000 2.312 155 K HA 0.116 nan 4.320 nan 0.000 0.287 155 K C -1.023 175.559 176.600 -0.031 0.000 1.062 155 K CA -0.556 55.724 56.287 -0.011 0.000 0.934 155 K CB 0.695 33.193 32.500 -0.003 0.000 1.027 155 K HN 0.249 8.792 8.250 -0.077 -0.339 0.478 156 I N 6.138 126.736 120.570 0.045 0.000 2.330 156 I HA 0.489 nan 4.170 nan 0.000 0.289 156 I C -1.133 175.107 176.117 0.204 0.000 1.001 156 I CA -1.937 59.407 61.300 0.074 0.000 1.193 156 I CB 0.048 38.110 38.000 0.103 0.000 1.345 156 I HN 0.366 8.636 8.210 0.100 0.000 0.461 157 T N 4.174 118.821 114.554 0.155 0.000 2.924 157 T HA 0.790 nan 4.350 nan 0.000 0.291 157 T C -0.910 173.890 174.700 0.166 0.000 1.045 157 T CA -2.437 59.756 62.100 0.155 0.000 1.015 157 T CB 3.061 71.968 68.868 0.066 0.000 1.103 157 T HN 0.641 8.941 8.240 0.100 0.000 0.496 158 I N 1.757 122.389 120.570 0.104 0.000 2.269 158 I HA 0.277 nan 4.170 nan 0.000 0.293 158 I C -0.387 175.729 176.117 -0.001 0.000 1.106 158 I CA -0.768 60.539 61.300 0.012 0.000 1.248 158 I CB -0.633 37.209 38.000 -0.264 0.000 1.444 158 I HN 0.725 8.974 8.210 0.066 0.000 0.497 159 A N 9.325 132.173 122.820 0.048 0.000 1.929 159 A HA -0.140 nan 4.320 nan 0.000 0.216 159 A C -0.458 177.153 177.584 0.045 0.000 1.176 159 A CA 2.150 54.214 52.037 0.044 0.000 0.628 159 A CB 0.342 19.379 19.000 0.061 0.000 0.816 159 A HN 0.663 8.863 8.150 0.084 0.000 0.444 160 D N -6.435 114.012 120.400 0.079 0.000 2.599 160 D HA 0.224 nan 4.640 nan 0.000 0.252 160 D C -2.788 173.529 176.300 0.028 0.000 1.232 160 D CA -0.639 53.416 54.000 0.091 0.000 0.819 160 D CB 3.549 44.474 40.800 0.208 0.000 1.401 160 D HN -0.635 7.800 8.370 0.109 0.000 0.429 161 C N -2.213 116.982 119.300 -0.176 0.000 3.303 161 C HA 0.882 nan 4.460 nan 0.000 0.340 161 C C -1.711 172.851 174.990 -0.714 0.000 1.274 161 C CA -2.181 56.469 59.018 -0.614 0.000 1.234 161 C CB 3.690 31.269 27.740 -0.268 0.000 1.532 161 C HN 0.235 8.420 8.230 -0.075 0.000 0.483 162 G N -1.392 106.793 108.800 -1.024 0.000 2.325 162 G HA2 0.120 nan 3.960 nan 0.000 0.295 162 G HA3 0.120 nan 3.960 nan 0.000 0.295 162 G C -3.668 171.144 174.900 -0.147 0.000 1.274 162 G CA 0.656 45.546 45.100 -0.349 0.000 0.857 162 G HN -0.074 7.385 8.290 -1.386 0.000 0.499 163 Q N -0.971 118.895 119.800 0.110 0.000 2.215 163 Q HA 0.669 nan 4.340 nan 0.000 0.256 163 Q C -0.736 175.416 176.000 0.253 0.000 0.972 163 Q CA -1.351 54.544 55.803 0.153 0.000 0.889 163 Q CB 1.866 30.651 28.738 0.078 0.000 1.281 163 Q HN -0.108 8.247 8.270 0.141 0.000 0.456 164 L N 1.959 123.301 121.223 0.199 0.000 2.730 164 L HA 0.358 nan 4.340 nan 0.000 0.236 164 L C -0.509 176.403 176.870 0.070 0.000 1.061 164 L CA 0.488 55.410 54.840 0.137 0.000 0.898 164 L CB 2.509 44.643 42.059 0.124 0.000 1.270 164 L HN 0.750 8.981 8.230 0.161 0.095 0.500 165 E N 0.000 120.238 120.200 0.063 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.424 56.400 0.041 0.000 0.976 165 E CB 0.000 29.718 29.700 0.031 0.000 0.812 165 E HN 0.000 8.407 8.360 0.078 0.000 0.440