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 1vbt_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 0.000 176.121 176.094 0.046 0.000 1.182 2 V CA 0.000 62.321 62.300 0.036 0.000 1.235 2 V CB 0.000 31.845 31.823 0.036 0.000 1.184 3 N N 2.565 121.299 118.700 0.056 0.000 2.408 3 N HA 0.428 nan 4.740 nan 0.000 0.257 3 N C -2.111 173.426 175.510 0.045 0.000 1.064 3 N CA -1.663 51.426 53.050 0.065 0.000 0.952 3 N CB 0.459 39.007 38.487 0.101 0.000 1.093 3 N HN -0.237 8.177 8.380 0.056 0.000 0.490 4 P HA 0.010 nan 4.420 nan 0.000 0.272 4 P C -1.527 175.800 177.300 0.044 0.000 1.223 4 P CA -0.361 62.766 63.100 0.046 0.000 0.784 4 P CB 0.798 32.530 31.700 0.054 0.000 0.923 5 T N 2.329 116.921 114.554 0.065 0.000 2.841 5 T HA 0.581 nan 4.350 nan 0.000 0.285 5 T C -1.282 173.501 174.700 0.138 0.000 0.991 5 T CA -0.388 61.759 62.100 0.078 0.000 0.966 5 T CB 1.827 70.731 68.868 0.060 0.000 0.962 5 T HN -0.245 7.906 8.240 0.070 0.131 0.438 6 V N 0.361 120.382 119.914 0.179 0.000 3.019 6 V HA 1.207 nan 4.120 nan 0.000 0.317 6 V C -2.090 174.165 176.094 0.268 0.000 1.094 6 V CA -3.661 58.765 62.300 0.210 0.000 1.000 6 V CB 2.590 34.527 31.823 0.189 0.000 1.060 6 V HN 0.337 8.632 8.190 0.175 0.000 0.443 7 F N -2.575 117.483 119.950 0.179 0.000 2.613 7 F HA 1.008 nan 4.527 nan 0.000 0.314 7 F C -2.541 173.518 175.800 0.432 0.000 1.075 7 F CA -3.135 54.958 58.000 0.155 0.000 0.945 7 F CB 3.631 42.686 39.000 0.092 0.000 1.310 7 F HN 0.483 8.707 8.300 -0.127 0.000 0.467 8 F N -1.190 118.891 119.950 0.218 0.000 2.547 8 F HA 0.477 nan 4.527 nan 0.000 0.316 8 F C -1.616 174.360 175.800 0.294 0.000 1.121 8 F CA -2.890 55.217 58.000 0.178 0.000 0.911 8 F CB 3.389 42.590 39.000 0.336 0.000 1.179 8 F HN 0.780 9.256 8.300 0.462 0.102 0.443 9 D N 4.145 124.807 120.400 0.435 0.000 2.392 9 D HA 0.538 nan 4.640 nan 0.000 0.228 9 D C -1.211 175.223 176.300 0.224 0.000 1.074 9 D CA -0.294 53.900 54.000 0.324 0.000 0.838 9 D CB 1.837 42.820 40.800 0.304 0.000 1.067 9 D HN 0.677 9.138 8.370 0.319 0.100 0.511 10 I N 3.092 123.780 120.570 0.196 0.000 2.472 10 I HA 0.522 nan 4.170 nan 0.000 0.290 10 I C -1.575 174.593 176.117 0.086 0.000 1.016 10 I CA -1.957 59.432 61.300 0.148 0.000 1.348 10 I CB 0.338 38.410 38.000 0.120 0.000 1.417 10 I HN 0.559 8.884 8.210 0.193 0.000 0.521 11 A N 6.042 128.897 122.820 0.058 0.000 2.422 11 A HA 0.675 nan 4.320 nan 0.000 0.302 11 A C -2.136 175.424 177.584 -0.041 0.000 1.041 11 A CA -1.254 50.791 52.037 0.014 0.000 0.708 11 A CB 3.187 22.200 19.000 0.020 0.000 1.257 11 A HN 0.515 8.710 8.150 0.076 0.000 0.414 12 V N 2.987 122.837 119.914 -0.105 0.000 2.294 12 V HA 0.264 nan 4.120 nan 0.000 0.272 12 V C -0.609 175.380 176.094 -0.176 0.000 1.027 12 V CA -1.124 61.032 62.300 -0.240 0.000 0.823 12 V CB -0.630 30.917 31.823 -0.460 0.000 1.030 12 V HN 0.790 8.835 8.190 -0.078 0.098 0.457 13 D N 6.429 126.751 120.400 -0.129 0.000 2.708 13 D HA -0.369 nan 4.640 nan 0.000 0.236 13 D C 0.695 176.964 176.300 -0.052 0.000 1.146 13 D CA 1.491 55.441 54.000 -0.082 0.000 0.662 13 D CB -0.867 39.879 40.800 -0.089 0.000 1.059 13 D HN 0.988 9.284 8.370 -0.123 0.000 0.428 14 G N -4.616 104.161 108.800 -0.038 0.000 2.527 14 G HA2 -0.426 nan 3.960 nan 0.000 0.218 14 G HA3 -0.426 nan 3.960 nan 0.000 0.218 14 G C -0.741 174.150 174.900 -0.015 0.000 1.177 14 G CA -0.144 44.945 45.100 -0.019 0.000 0.695 14 G HN 0.447 8.702 8.290 -0.040 0.010 0.517 15 E N 3.843 124.027 120.200 -0.026 0.000 2.383 15 E HA 0.039 nan 4.350 nan 0.000 0.257 15 E C -1.975 174.619 176.600 -0.009 0.000 1.079 15 E CA -2.203 54.188 56.400 -0.015 0.000 0.934 15 E CB -0.118 29.571 29.700 -0.019 0.000 0.978 15 E HN -0.430 7.828 8.360 -0.038 0.079 0.462 16 P HA -0.081 nan 4.420 nan 0.000 0.264 16 P C -1.526 175.791 177.300 0.028 0.000 1.193 16 P CA 0.668 63.783 63.100 0.025 0.000 0.763 16 P CB 0.698 32.417 31.700 0.031 0.000 0.810 17 L N 4.777 126.023 121.223 0.038 0.000 2.327 17 L HA 0.367 nan 4.340 nan 0.000 0.192 17 L C -0.293 176.607 176.870 0.050 0.000 1.158 17 L CA 0.042 54.910 54.840 0.048 0.000 0.813 17 L CB 1.320 43.411 42.059 0.054 0.000 1.021 17 L HN 0.676 8.828 8.230 0.044 0.104 0.481 18 G N -4.956 103.880 108.800 0.060 0.000 2.548 18 G HA2 0.078 nan 3.960 nan 0.000 0.301 18 G HA3 0.078 nan 3.960 nan 0.000 0.301 18 G C -3.403 171.546 174.900 0.082 0.000 1.349 18 G CA -0.080 45.053 45.100 0.054 0.000 0.792 18 G HN -0.895 7.438 8.290 0.071 0.000 0.481 19 R N -0.997 119.542 120.500 0.065 0.000 2.514 19 R HA 0.844 nan 4.340 nan 0.000 0.301 19 R C -1.166 175.155 176.300 0.034 0.000 0.962 19 R CA -0.933 55.228 56.100 0.101 0.000 0.882 19 R CB 2.150 32.495 30.300 0.075 0.000 1.143 19 R HN 0.110 8.400 8.270 0.034 0.000 0.452 20 V N 7.058 126.991 119.914 0.032 0.000 2.483 20 V HA 0.450 nan 4.120 nan 0.000 0.297 20 V C -1.634 174.219 176.094 -0.403 0.000 1.027 20 V CA -1.164 61.005 62.300 -0.218 0.000 0.855 20 V CB 2.003 33.672 31.823 -0.257 0.000 0.995 20 V HN 0.786 9.079 8.190 0.171 0.000 0.424 21 S N 4.579 119.994 115.700 -0.475 0.000 2.537 21 S HA 0.953 nan 4.470 nan 0.000 0.301 21 S C -0.991 173.215 174.600 -0.657 0.000 1.092 21 S CA -2.172 55.798 58.200 -0.384 0.000 1.048 21 S CB 2.295 65.441 63.200 -0.091 0.000 1.053 21 S HN 0.054 8.125 8.310 -0.398 0.000 0.501 22 F N -0.344 119.513 119.950 -0.155 0.000 2.563 22 F HA 0.692 nan 4.527 nan 0.000 0.316 22 F C -1.510 174.150 175.800 -0.233 0.000 1.076 22 F CA -1.527 56.322 58.000 -0.252 0.000 0.921 22 F CB 3.847 42.607 39.000 -0.400 0.000 1.209 22 F HN 0.884 9.231 8.300 0.078 0.000 0.462 23 E N 1.416 121.543 120.200 -0.121 0.000 2.134 23 E HA 0.607 nan 4.350 nan 0.000 0.278 23 E C -1.313 175.001 176.600 -0.475 0.000 0.959 23 E CA -1.758 54.522 56.400 -0.200 0.000 0.783 23 E CB 2.382 31.986 29.700 -0.159 0.000 1.095 23 E HN 0.611 8.871 8.360 -0.167 0.000 0.399 24 L N 5.522 126.559 121.223 -0.311 0.000 2.289 24 L HA 0.422 nan 4.340 nan 0.000 0.285 24 L C 0.074 176.805 176.870 -0.231 0.000 1.049 24 L CA -1.330 53.305 54.840 -0.341 0.000 0.804 24 L CB 1.170 43.192 42.059 -0.062 0.000 1.195 24 L HN 0.334 8.479 8.230 -0.141 0.000 0.428 25 F N 3.132 123.092 119.950 0.017 0.000 2.605 25 F HA 0.126 nan 4.527 nan 0.000 0.352 25 F C -0.238 175.585 175.800 0.038 0.000 1.236 25 F CA -2.093 55.916 58.000 0.015 0.000 1.267 25 F CB -2.607 36.389 39.000 -0.007 0.000 1.632 25 F HN 0.694 8.748 8.300 -0.411 0.000 0.639 26 A N 4.358 127.282 122.820 0.174 0.000 2.119 26 A HA -0.249 nan 4.320 nan 0.000 0.217 26 A C 0.526 178.170 177.584 0.100 0.000 1.153 26 A CA 2.224 54.330 52.037 0.116 0.000 0.692 26 A CB -0.671 18.376 19.000 0.078 0.000 0.799 26 A HN -0.101 8.251 8.150 0.149 -0.113 0.458 27 D N -2.749 117.720 120.400 0.115 0.000 2.269 27 D HA -0.155 nan 4.640 nan 0.000 0.208 27 D C 1.054 177.386 176.300 0.053 0.000 0.963 27 D CA 1.710 55.753 54.000 0.072 0.000 0.864 27 D CB -0.243 40.595 40.800 0.063 0.000 0.936 27 D HN -0.272 8.298 8.370 0.159 -0.105 0.505 28 K N -3.758 116.687 120.400 0.074 0.000 2.474 28 K HA 0.236 nan 4.320 nan 0.000 0.204 28 K C -0.300 176.336 176.600 0.060 0.000 1.220 28 K CA 0.250 56.563 56.287 0.044 0.000 0.966 28 K CB 3.365 35.867 32.500 0.003 0.000 1.049 28 K HN -0.740 7.559 8.250 0.127 0.027 0.554 29 V N -1.179 118.797 119.914 0.103 0.000 2.464 29 V HA 0.517 nan 4.120 nan 0.000 0.255 29 V C -2.378 173.771 176.094 0.092 0.000 0.946 29 V CA -2.931 59.428 62.300 0.097 0.000 0.988 29 V CB -0.984 30.930 31.823 0.152 0.000 1.210 29 V HN -0.208 8.065 8.190 0.138 0.000 0.523 30 P HA -0.167 nan 4.420 nan 0.000 0.214 30 P C 1.377 178.697 177.300 0.033 0.000 1.162 30 P CA 2.884 66.011 63.100 0.046 0.000 0.879 30 P CB 0.432 32.149 31.700 0.028 0.000 0.786 31 K N -2.360 118.047 120.400 0.011 0.000 2.097 31 K HA -0.284 nan 4.320 nan 0.000 0.206 31 K C 2.581 179.190 176.600 0.016 0.000 1.049 31 K CA 3.637 59.915 56.287 -0.016 0.000 0.933 31 K CB -0.041 32.373 32.500 -0.142 0.000 0.717 31 K HN -0.376 8.200 8.250 0.005 -0.322 0.442 32 T N 1.181 115.769 114.554 0.057 0.000 2.904 32 T HA -0.120 nan 4.350 nan 0.000 0.267 32 T C 1.653 176.250 174.700 -0.173 0.000 1.059 32 T CA 4.091 66.206 62.100 0.024 0.000 1.137 32 T CB -0.433 68.441 68.868 0.010 0.000 0.879 32 T HN -0.091 8.534 8.240 0.070 -0.343 0.467 33 A N 1.278 124.073 122.820 -0.041 0.000 1.929 33 A HA -0.168 nan 4.320 nan 0.000 0.216 33 A C 1.692 179.305 177.584 0.048 0.000 1.176 33 A CA 3.146 55.203 52.037 0.033 0.000 0.628 33 A CB -0.780 18.279 19.000 0.098 0.000 0.816 33 A HN -0.111 7.972 8.150 0.022 0.080 0.444 34 E N -1.123 119.089 120.200 0.021 0.000 2.072 34 E HA -0.344 nan 4.350 nan 0.000 0.191 34 E C 1.918 178.473 176.600 -0.075 0.000 0.985 34 E CA 2.642 59.041 56.400 -0.002 0.000 0.801 34 E CB -0.184 29.528 29.700 0.020 0.000 0.750 34 E HN 0.112 8.486 8.360 0.023 0.000 0.452 35 N N -0.107 118.511 118.700 -0.136 0.000 2.069 35 N HA -0.298 nan 4.740 nan 0.000 0.191 35 N C 1.986 177.443 175.510 -0.088 0.000 1.031 35 N CA 3.165 56.055 53.050 -0.267 0.000 0.852 35 N CB -0.060 38.222 38.487 -0.341 0.000 1.018 35 N HN -0.623 7.702 8.380 -0.091 0.000 0.423 36 F N 0.953 120.821 119.950 -0.136 0.000 2.146 36 F HA -0.276 nan 4.527 nan 0.000 0.298 36 F C 1.494 177.306 175.800 0.020 0.000 1.096 36 F CA 3.512 61.514 58.000 0.004 0.000 1.275 36 F CB 0.412 39.394 39.000 -0.030 0.000 1.008 36 F HN -0.557 7.792 8.300 0.082 0.000 0.480 37 R N -0.326 120.277 120.500 0.172 0.000 2.070 37 R HA -0.491 nan 4.340 nan 0.000 0.233 37 R C 2.050 178.302 176.300 -0.079 0.000 1.137 37 R CA 3.539 59.681 56.100 0.070 0.000 0.945 37 R CB -0.099 30.240 30.300 0.066 0.000 0.845 37 R HN 0.023 8.415 8.270 0.202 0.000 0.430 38 A N -0.932 121.806 122.820 -0.137 0.000 1.883 38 A HA -0.243 nan 4.320 nan 0.000 0.217 38 A C 2.365 179.750 177.584 -0.331 0.000 1.186 38 A CA 3.022 54.922 52.037 -0.228 0.000 0.624 38 A CB -0.748 18.091 19.000 -0.270 0.000 0.822 38 A HN 0.363 8.334 8.150 -0.110 0.113 0.444 39 L N -3.963 117.027 121.223 -0.388 0.000 2.275 39 L HA -0.355 nan 4.340 nan 0.000 0.215 39 L C 2.201 178.730 176.870 -0.570 0.000 1.119 39 L CA 2.629 57.105 54.840 -0.607 0.000 0.790 39 L CB -0.439 41.137 42.059 -0.805 0.000 0.919 39 L HN 0.098 8.138 8.230 -0.316 0.000 0.443 40 S N -1.949 113.562 115.700 -0.316 0.000 2.436 40 S HA -0.209 nan 4.470 nan 0.000 0.228 40 S C 0.936 175.447 174.600 -0.149 0.000 1.014 40 S CA 3.202 61.332 58.200 -0.117 0.000 0.950 40 S CB 0.164 63.334 63.200 -0.050 0.000 0.784 40 S HN -0.179 7.808 8.310 -0.282 0.154 0.504 41 T N -5.107 109.344 114.554 -0.172 0.000 3.035 41 T HA 0.210 nan 4.350 nan 0.000 0.259 41 T C 1.522 176.109 174.700 -0.189 0.000 1.078 41 T CA 0.247 62.261 62.100 -0.142 0.000 1.132 41 T CB 0.823 69.626 68.868 -0.108 0.000 0.900 41 T HN -0.518 7.504 8.240 -0.196 0.100 0.480 42 G N 2.142 110.771 108.800 -0.284 0.000 2.148 42 G HA2 -0.293 nan 3.960 nan 0.000 0.254 42 G HA3 -0.293 nan 3.960 nan 0.000 0.254 42 G C 0.796 175.506 174.900 -0.316 0.000 0.981 42 G CA 0.564 45.462 45.100 -0.337 0.000 0.670 42 G HN 0.100 8.195 8.290 -0.326 0.000 0.528 43 E N -0.364 119.669 120.200 -0.279 0.000 2.401 43 E HA -0.213 nan 4.350 nan 0.000 0.199 43 E C 0.589 177.015 176.600 -0.291 0.000 1.023 43 E CA 1.968 58.229 56.400 -0.232 0.000 0.859 43 E CB -0.483 29.109 29.700 -0.180 0.000 0.780 43 E HN -0.378 7.777 8.360 -0.267 0.045 0.523 44 K N -2.897 117.225 120.400 -0.464 0.000 2.358 44 K HA 0.100 nan 4.320 nan 0.000 0.197 44 K C 0.268 176.524 176.600 -0.572 0.000 1.025 44 K CA -0.997 54.952 56.287 -0.563 0.000 1.104 44 K CB -0.205 31.788 32.500 -0.846 0.000 0.855 44 K HN -0.413 7.448 8.250 -0.540 0.065 0.531 45 G N 0.151 108.690 108.800 -0.435 0.000 2.176 45 G HA2 -0.376 nan 3.960 nan 0.000 0.232 45 G HA3 -0.376 nan 3.960 nan 0.000 0.232 45 G C -1.409 173.409 174.900 -0.135 0.000 0.986 45 G CA 0.460 45.429 45.100 -0.218 0.000 0.643 45 G HN 0.080 7.964 8.290 -0.408 0.162 0.522 46 F N -4.185 115.586 119.950 -0.299 0.000 2.654 46 F HA 0.451 nan 4.527 nan 0.000 0.308 46 F C -2.036 173.318 175.800 -0.744 0.000 1.108 46 F CA -2.988 54.720 58.000 -0.486 0.000 0.957 46 F CB 1.684 40.417 39.000 -0.445 0.000 1.309 46 F HN -0.746 6.940 8.300 -0.922 0.061 0.446 47 G N -0.760 107.541 108.800 -0.832 0.000 2.364 47 G HA2 -0.021 nan 3.960 nan 0.000 0.286 47 G HA3 -0.021 nan 3.960 nan 0.000 0.286 47 G C -1.660 172.841 174.900 -0.664 0.000 1.241 47 G CA 0.415 44.957 45.100 -0.931 0.000 0.887 47 G HN -0.485 7.329 8.290 -0.792 0.000 0.484 48 Y N -2.222 117.911 120.300 -0.278 0.000 2.519 48 Y HA -0.079 nan 4.550 nan 0.000 0.287 48 Y C 0.600 176.377 175.900 -0.203 0.000 1.128 48 Y CA -0.115 57.873 58.100 -0.186 0.000 1.282 48 Y CB 0.829 39.119 38.460 -0.283 0.000 1.027 48 Y HN -0.186 7.802 8.280 -0.487 0.000 0.551 49 K N 0.392 120.753 120.400 -0.065 0.000 2.430 49 K HA -0.372 nan 4.320 nan 0.000 0.280 49 K C 0.757 177.346 176.600 -0.018 0.000 1.063 49 K CA 2.083 58.331 56.287 -0.066 0.000 1.071 49 K CB -0.468 31.989 32.500 -0.073 0.000 0.899 49 K HN -0.386 7.791 8.250 -0.122 0.000 0.473 50 G N 5.090 113.888 108.800 -0.003 0.000 2.194 50 G HA2 -0.294 nan 3.960 nan 0.000 0.236 50 G HA3 -0.294 nan 3.960 nan 0.000 0.236 50 G C -0.358 174.586 174.900 0.073 0.000 0.987 50 G CA -0.318 44.799 45.100 0.029 0.000 0.635 50 G HN 0.634 8.908 8.290 -0.026 0.000 0.520 51 S N 0.976 116.741 115.700 0.108 0.000 2.617 51 S HA 0.282 nan 4.470 nan 0.000 0.269 51 S C -0.470 174.187 174.600 0.095 0.000 1.292 51 S CA -0.433 57.876 58.200 0.182 0.000 1.010 51 S CB 1.859 65.206 63.200 0.246 0.000 0.944 51 S HN -0.345 7.958 8.310 0.075 0.052 0.536 52 C N -0.881 118.496 119.300 0.129 0.000 2.401 52 C HA 0.786 nan 4.460 nan 0.000 0.356 52 C C 0.151 175.202 174.990 0.102 0.000 1.192 52 C CA -1.452 57.648 59.018 0.136 0.000 2.028 52 C CB 1.776 29.599 27.740 0.139 0.000 2.344 52 C HN 0.482 8.838 8.230 0.210 0.000 0.525 53 F N 2.760 122.761 119.950 0.085 0.000 2.377 53 F HA 0.084 nan 4.527 nan 0.000 0.360 53 F C 0.191 176.013 175.800 0.037 0.000 1.147 53 F CA -0.254 57.764 58.000 0.030 0.000 1.170 53 F CB -0.250 38.771 39.000 0.035 0.000 1.339 53 F HN 0.430 8.986 8.300 0.426 0.000 0.552 54 H N 2.509 121.631 119.070 0.087 0.000 2.551 54 H HA 0.009 nan 4.556 nan 0.000 0.266 54 H C -0.621 174.751 175.328 0.073 0.000 0.977 54 H CA 0.277 56.369 56.048 0.073 0.000 1.163 54 H CB 0.496 30.281 29.762 0.038 0.000 1.381 54 H HN -0.170 8.215 8.280 0.175 0.000 0.581 55 R N -0.125 120.191 120.500 -0.306 0.000 2.518 55 R HA 0.251 nan 4.340 nan 0.000 0.296 55 R C -2.713 173.537 176.300 -0.084 0.000 1.080 55 R CA -0.296 55.689 56.100 -0.192 0.000 0.922 55 R CB 2.590 32.687 30.300 -0.339 0.000 1.184 55 R HN -0.870 7.147 8.270 -0.332 0.054 0.445 56 I N 7.442 128.017 120.570 0.008 0.000 2.439 56 I HA 0.557 nan 4.170 nan 0.000 0.285 56 I C -1.819 174.330 176.117 0.054 0.000 1.021 56 I CA -0.720 60.601 61.300 0.034 0.000 1.091 56 I CB 3.137 41.179 38.000 0.070 0.000 1.242 56 I HN 0.599 8.733 8.210 0.030 0.094 0.439 57 I N 7.608 128.218 120.570 0.066 0.000 2.405 57 I HA 0.377 nan 4.170 nan 0.000 0.280 57 I C -2.459 173.749 176.117 0.152 0.000 1.027 57 I CA -3.423 57.962 61.300 0.141 0.000 1.161 57 I CB 1.809 39.981 38.000 0.287 0.000 1.300 57 I HN 0.724 8.948 8.210 0.024 0.000 0.463 58 P HA -0.213 nan 4.420 nan 0.000 0.262 58 P C -0.279 177.099 177.300 0.130 0.000 1.182 58 P CA 1.209 64.362 63.100 0.088 0.000 0.761 58 P CB -0.336 31.392 31.700 0.046 0.000 0.795 59 G N 2.804 111.684 108.800 0.134 0.000 2.159 59 G HA2 -0.411 nan 3.960 nan 0.000 0.256 59 G HA3 -0.411 nan 3.960 nan 0.000 0.256 59 G C -1.298 173.779 174.900 0.295 0.000 0.977 59 G CA 0.539 45.738 45.100 0.165 0.000 0.652 59 G HN 0.618 9.358 8.290 0.106 -0.387 0.531 60 F N 0.546 120.553 119.950 0.096 0.000 1.965 60 F HA 0.584 nan 4.527 nan 0.000 0.237 60 F C -2.352 173.506 175.800 0.097 0.000 1.132 60 F CA -0.302 57.772 58.000 0.124 0.000 1.272 60 F CB 2.027 41.104 39.000 0.128 0.000 1.657 60 F HN -0.282 8.130 8.300 0.277 0.054 0.525 61 M N -7.247 112.237 119.600 -0.195 0.000 2.956 61 M HA 0.354 nan 4.480 nan 0.000 0.272 61 M C -2.886 173.349 176.300 -0.108 0.000 1.132 61 M CA -1.142 54.027 55.300 -0.220 0.000 0.805 61 M CB 2.760 35.105 32.600 -0.425 0.000 1.639 61 M HN -0.263 8.007 8.290 -0.034 0.000 0.520 62 C N -0.276 119.038 119.300 0.023 0.000 2.345 62 C HA 0.791 nan 4.460 nan 0.000 0.323 62 C C -1.661 173.450 174.990 0.201 0.000 1.276 62 C CA -1.069 58.010 59.018 0.100 0.000 1.543 62 C CB 0.819 28.601 27.740 0.070 0.000 2.211 62 C HN 0.443 8.725 8.230 0.086 0.000 0.493 63 Q N 4.647 124.494 119.800 0.078 0.000 2.353 63 Q HA 0.854 nan 4.340 nan 0.000 0.268 63 Q C -1.824 173.942 176.000 -0.390 0.000 1.045 63 Q CA -1.678 54.029 55.803 -0.160 0.000 0.811 63 Q CB 3.890 32.463 28.738 -0.276 0.000 1.305 63 Q HN 0.950 9.139 8.270 0.034 0.102 0.447 64 G N 1.186 109.443 108.800 -0.906 0.000 2.782 64 G HA2 0.737 nan 3.960 nan 0.000 0.304 64 G HA3 0.737 nan 3.960 nan 0.000 0.304 64 G C -2.120 172.303 174.900 -0.794 0.000 1.315 64 G CA -0.688 43.867 45.100 -0.910 0.000 0.791 64 G HN 0.277 7.816 8.290 -1.251 0.000 0.519 65 G N -2.710 105.909 108.800 -0.301 0.000 2.201 65 G HA2 -0.443 nan 3.960 nan 0.000 0.212 65 G HA3 -0.443 nan 3.960 nan 0.000 0.212 65 G C -1.428 173.586 174.900 0.191 0.000 0.994 65 G CA 0.095 45.321 45.100 0.210 0.000 0.644 65 G HN 0.041 8.182 8.290 -0.249 0.000 0.508 66 D N 1.603 122.001 120.400 -0.003 0.000 2.435 66 D HA 0.014 nan 4.640 nan 0.000 0.230 66 D C -0.359 175.809 176.300 -0.219 0.000 1.215 66 D CA -1.914 51.960 54.000 -0.209 0.000 0.947 66 D CB -1.126 39.489 40.800 -0.310 0.000 1.048 66 D HN -0.284 8.041 8.370 0.015 0.054 0.512 67 F N 1.173 121.046 119.950 -0.128 0.000 2.789 67 F HA 0.212 nan 4.527 nan 0.000 0.300 67 F C -0.410 175.129 175.800 -0.435 0.000 1.132 67 F CA -0.238 57.634 58.000 -0.213 0.000 1.404 67 F CB -0.517 38.466 39.000 -0.028 0.000 1.114 67 F HN -0.569 7.314 8.300 -0.695 0.000 0.584 68 T N -2.627 111.644 114.554 -0.473 0.000 2.988 68 T HA -0.006 nan 4.350 nan 0.000 0.240 68 T C 1.476 175.952 174.700 -0.373 0.000 1.014 68 T CA 1.008 62.910 62.100 -0.331 0.000 1.155 68 T CB 0.348 69.037 68.868 -0.298 0.000 0.872 68 T HN -0.441 7.559 8.240 -0.614 -0.129 0.440 69 R N -1.973 118.304 120.500 -0.372 0.000 2.365 69 R HA 0.159 nan 4.340 nan 0.000 0.223 69 R C -0.096 176.115 176.300 -0.147 0.000 0.899 69 R CA -0.650 55.323 56.100 -0.213 0.000 1.059 69 R CB 1.388 31.596 30.300 -0.154 0.000 1.086 69 R HN -0.122 8.251 8.270 -0.399 -0.341 0.522 70 H N -3.015 115.979 119.070 -0.127 0.000 3.010 70 H HA -0.255 nan 4.556 nan 0.000 0.272 70 H C -0.421 174.774 175.328 -0.221 0.000 1.151 70 H CA 1.490 57.459 56.048 -0.133 0.000 1.159 70 H CB -2.077 27.656 29.762 -0.049 0.000 1.295 70 H HN -0.267 7.932 8.280 -0.546 -0.246 0.344 71 N N -3.231 115.326 118.700 -0.239 0.000 2.184 71 N HA 0.046 nan 4.740 nan 0.000 0.234 71 N C 0.389 175.643 175.510 -0.426 0.000 1.282 71 N CA -0.676 52.218 53.050 -0.261 0.000 0.877 71 N CB 0.539 38.973 38.487 -0.088 0.000 1.184 71 N HN -0.307 8.060 8.380 -0.254 -0.139 0.510 72 G N -0.728 107.657 108.800 -0.691 0.000 2.175 72 G HA2 -0.283 nan 3.960 nan 0.000 0.244 72 G HA3 -0.283 nan 3.960 nan 0.000 0.244 72 G C 0.089 174.902 174.900 -0.145 0.000 0.982 72 G CA 0.623 45.492 45.100 -0.385 0.000 0.641 72 G HN 0.307 8.458 8.290 -0.685 -0.272 0.527 73 T N -3.587 110.870 114.554 -0.160 0.000 3.069 73 T HA 0.229 nan 4.350 nan 0.000 0.252 73 T C 0.538 175.160 174.700 -0.130 0.000 1.053 73 T CA -0.647 61.391 62.100 -0.103 0.000 0.964 73 T CB 0.832 69.655 68.868 -0.075 0.000 1.005 73 T HN -0.218 8.180 8.240 -0.207 -0.282 0.532 74 G N 1.665 110.349 108.800 -0.193 0.000 2.971 74 G HA2 0.581 nan 3.960 nan 0.000 0.235 74 G HA3 0.581 nan 3.960 nan 0.000 0.235 74 G C -1.452 173.269 174.900 -0.299 0.000 1.351 74 G CA -1.837 43.117 45.100 -0.243 0.000 1.039 74 G HN -0.481 7.909 8.290 -0.226 -0.236 0.563 75 G N -2.403 106.114 108.800 -0.472 0.000 2.587 75 G HA2 -0.157 nan 3.960 nan 0.000 0.686 75 G HA3 -0.157 nan 3.960 nan 0.000 0.686 75 G C -2.589 172.037 174.900 -0.456 0.000 1.236 75 G CA -0.454 44.251 45.100 -0.658 0.000 0.820 75 G HN -0.292 7.709 8.290 -0.481 0.000 0.645 76 K N -1.120 119.019 120.400 -0.435 0.000 2.546 76 K HA 0.511 nan 4.320 nan 0.000 0.264 76 K C -1.558 175.104 176.600 0.103 0.000 0.937 76 K CA -1.289 54.923 56.287 -0.124 0.000 0.833 76 K CB 3.251 35.635 32.500 -0.194 0.000 1.378 76 K HN -0.160 7.673 8.250 -0.695 0.000 0.432 77 S N -0.059 115.738 115.700 0.160 0.000 2.707 77 S HA 0.598 nan 4.470 nan 0.000 0.276 77 S C 1.651 176.302 174.600 0.084 0.000 1.179 77 S CA -1.738 56.565 58.200 0.171 0.000 0.992 77 S CB 2.485 65.869 63.200 0.307 0.000 1.030 77 S HN 0.643 8.951 8.310 0.141 0.086 0.554 78 I N -5.476 114.958 120.570 -0.227 0.000 3.444 78 I HA -0.041 nan 4.170 nan 0.000 0.287 78 I C -0.299 175.663 176.117 -0.258 0.000 1.302 78 I CA 1.923 63.089 61.300 -0.222 0.000 1.368 78 I CB -0.185 37.529 38.000 -0.477 0.000 1.048 78 I HN 0.781 9.097 8.210 -0.457 -0.380 0.487 79 Y N -1.728 118.576 120.300 0.007 0.000 2.458 79 Y HA 0.144 nan 4.550 nan 0.000 0.256 79 Y C 0.116 176.044 175.900 0.047 0.000 1.159 79 Y CA -1.728 56.364 58.100 -0.013 0.000 1.261 79 Y CB 0.619 39.021 38.460 -0.096 0.000 1.119 79 Y HN -0.407 7.619 8.280 -0.273 0.089 0.524 80 G N -1.186 107.716 108.800 0.170 0.000 2.288 80 G HA2 -0.160 nan 3.960 nan 0.000 0.227 80 G HA3 -0.160 nan 3.960 nan 0.000 0.227 80 G C -1.518 173.438 174.900 0.094 0.000 1.339 80 G CA -0.094 45.075 45.100 0.115 0.000 1.057 80 G HN -0.844 7.359 8.290 0.133 0.167 0.470 81 E N 0.773 121.015 120.200 0.071 0.000 2.250 81 E HA -0.045 nan 4.350 nan 0.000 0.192 81 E C -0.455 176.196 176.600 0.084 0.000 0.986 81 E CA 1.145 57.566 56.400 0.036 0.000 0.849 81 E CB 0.487 30.183 29.700 -0.006 0.000 0.797 81 E HN 0.370 8.770 8.360 0.067 0.000 0.482 82 K N -3.752 116.733 120.400 0.142 0.000 2.587 82 K HA 0.188 nan 4.320 nan 0.000 0.256 82 K C -1.668 175.065 176.600 0.222 0.000 0.974 82 K CA -0.684 55.689 56.287 0.144 0.000 0.855 82 K CB 1.437 33.964 32.500 0.045 0.000 1.292 82 K HN -0.844 7.495 8.250 0.148 0.000 0.444 83 F N 1.376 121.385 119.950 0.098 0.000 2.509 83 F HA 0.499 nan 4.527 nan 0.000 0.334 83 F C -1.336 174.488 175.800 0.040 0.000 1.060 83 F CA -2.486 55.560 58.000 0.077 0.000 0.997 83 F CB 1.906 40.986 39.000 0.134 0.000 1.271 83 F HN 0.708 9.033 8.300 0.202 0.096 0.488 84 E N -2.177 118.084 120.200 0.102 0.000 2.391 84 E HA -0.127 nan 4.350 nan 0.000 0.255 84 E C -0.659 175.877 176.600 -0.107 0.000 1.187 84 E CA -0.735 55.654 56.400 -0.017 0.000 0.941 84 E CB 0.454 30.177 29.700 0.039 0.000 1.010 84 E HN -0.007 8.501 8.360 0.246 0.000 0.458 85 D N 1.553 121.892 120.400 -0.102 0.000 2.352 85 D HA 0.013 nan 4.640 nan 0.000 0.245 85 D C -0.084 176.107 176.300 -0.183 0.000 1.224 85 D CA 0.417 54.300 54.000 -0.194 0.000 0.879 85 D CB -0.452 40.245 40.800 -0.172 0.000 1.057 85 D HN -0.298 8.350 8.370 -0.046 -0.305 0.491 86 E N 5.406 125.527 120.200 -0.131 0.000 2.049 86 E HA -0.375 nan 4.350 nan 0.000 0.198 86 E C -0.821 175.689 176.600 -0.149 0.000 1.007 86 E CA 2.359 58.711 56.400 -0.081 0.000 0.809 86 E CB 0.527 30.216 29.700 -0.017 0.000 0.749 86 E HN 0.671 8.985 8.360 -0.077 0.000 0.450 87 N N -6.138 112.373 118.700 -0.315 0.000 3.465 87 N HA -0.050 nan 4.740 nan 0.000 0.244 87 N C -1.997 173.188 175.510 -0.542 0.000 1.454 87 N CA -0.293 52.588 53.050 -0.282 0.000 0.865 87 N CB 0.820 39.265 38.487 -0.070 0.000 1.439 87 N HN -0.626 7.512 8.380 -0.402 0.000 0.480 88 F N -3.541 116.445 119.950 0.060 0.000 2.761 88 F HA 0.409 nan 4.527 nan 0.000 0.367 88 F C -0.293 175.537 175.800 0.050 0.000 1.386 88 F CA -0.926 57.116 58.000 0.070 0.000 1.177 88 F CB 0.111 39.158 39.000 0.077 0.000 1.092 88 F HN 0.241 8.643 8.300 0.171 0.000 0.517 89 I N -0.567 120.074 120.570 0.119 0.000 2.252 89 I HA -0.300 nan 4.170 nan 0.000 0.245 89 I C 0.151 176.300 176.117 0.055 0.000 1.102 89 I CA 3.243 64.587 61.300 0.073 0.000 1.385 89 I CB 0.328 38.343 38.000 0.025 0.000 1.064 89 I HN -0.188 8.343 8.210 0.052 -0.290 0.414 90 L N -2.072 119.176 121.223 0.041 0.000 2.357 90 L HA 0.057 nan 4.340 nan 0.000 0.273 90 L C -1.337 175.549 176.870 0.026 0.000 1.080 90 L CA -0.174 54.666 54.840 -0.001 0.000 0.803 90 L CB 0.638 42.672 42.059 -0.040 0.000 1.174 90 L HN -0.223 8.038 8.230 0.051 0.000 0.443 91 K N -1.136 119.260 120.400 -0.006 0.000 2.350 91 K HA 0.375 nan 4.320 nan 0.000 0.241 91 K C -0.349 176.202 176.600 -0.081 0.000 0.994 91 K CA -2.392 53.916 56.287 0.035 0.000 0.839 91 K CB 2.589 35.148 32.500 0.100 0.000 1.244 91 K HN -0.016 8.218 8.250 -0.027 0.000 0.443 92 H N 1.839 120.925 119.070 0.027 0.000 3.216 92 H HA 0.100 nan 4.556 nan 0.000 0.263 92 H C 0.628 175.953 175.328 -0.006 0.000 1.601 92 H CA -0.008 56.037 56.048 -0.005 0.000 1.509 92 H CB -2.121 27.619 29.762 -0.037 0.000 1.759 92 H HN 0.645 9.615 8.280 0.433 -0.430 0.533 93 T N -2.087 112.496 114.554 0.048 0.000 3.129 93 T HA 0.105 nan 4.350 nan 0.000 0.251 93 T C -0.351 174.375 174.700 0.043 0.000 1.117 93 T CA -0.356 61.771 62.100 0.044 0.000 1.034 93 T CB 0.016 68.895 68.868 0.019 0.000 0.968 93 T HN -0.037 8.180 8.240 -0.004 0.020 0.526 94 G N 0.651 109.479 108.800 0.046 0.000 2.345 94 G HA2 -0.014 nan 3.960 nan 0.000 0.285 94 G HA3 -0.014 nan 3.960 nan 0.000 0.285 94 G C -3.625 171.300 174.900 0.042 0.000 1.297 94 G CA -0.263 44.865 45.100 0.047 0.000 0.875 94 G HN -0.671 7.595 8.290 0.049 0.053 0.506 95 P HA 0.197 nan 4.420 nan 0.000 0.275 95 P C -0.507 176.804 177.300 0.018 0.000 1.227 95 P CA -0.233 62.890 63.100 0.038 0.000 0.781 95 P CB -0.231 31.491 31.700 0.037 0.000 0.906 96 G N 3.182 111.991 108.800 0.015 0.000 2.234 96 G HA2 -0.416 nan 3.960 nan 0.000 0.235 96 G HA3 -0.416 nan 3.960 nan 0.000 0.235 96 G C -0.400 174.479 174.900 -0.036 0.000 0.997 96 G CA -0.083 45.016 45.100 -0.001 0.000 0.623 96 G HN 0.943 9.150 8.290 0.029 0.101 0.514 97 I N 3.335 123.871 120.570 -0.057 0.000 2.668 97 I HA -0.088 nan 4.170 nan 0.000 0.285 97 I C -1.441 174.514 176.117 -0.269 0.000 1.168 97 I CA -0.258 60.954 61.300 -0.146 0.000 1.424 97 I CB -1.077 36.844 38.000 -0.132 0.000 1.377 97 I HN -0.710 7.400 8.210 -0.023 0.086 0.560 98 L N 8.896 129.837 121.223 -0.470 0.000 2.282 98 L HA 0.668 nan 4.340 nan 0.000 0.288 98 L C -2.190 174.114 176.870 -0.943 0.000 1.033 98 L CA -1.116 53.273 54.840 -0.753 0.000 0.807 98 L CB 2.353 43.756 42.059 -1.093 0.000 1.209 98 L HN 0.559 8.419 8.230 -0.457 0.097 0.423 99 S N 4.775 119.955 115.700 -0.867 0.000 2.595 99 S HA 0.677 nan 4.470 nan 0.000 0.281 99 S C -1.888 172.560 174.600 -0.254 0.000 1.117 99 S CA -1.709 56.112 58.200 -0.632 0.000 0.873 99 S CB 2.455 65.169 63.200 -0.810 0.000 1.108 99 S HN 0.656 8.450 8.310 -0.860 0.000 0.477 100 M N 2.127 121.876 119.600 0.249 0.000 2.162 100 M HA 0.216 nan 4.480 nan 0.000 0.356 100 M C -1.058 175.602 176.300 0.599 0.000 1.303 100 M CA -2.200 53.344 55.300 0.407 0.000 1.116 100 M CB -0.274 32.495 32.600 0.282 0.000 1.632 100 M HN 0.175 8.643 8.290 0.296 0.000 0.469 101 A N 4.883 128.057 122.820 0.590 0.000 2.316 101 A HA 0.160 nan 4.320 nan 0.000 0.284 101 A C -2.157 175.673 177.584 0.410 0.000 1.115 101 A CA -0.716 51.677 52.037 0.593 0.000 0.812 101 A CB 0.921 20.148 19.000 0.379 0.000 1.064 101 A HN 0.274 8.615 8.150 0.490 0.104 0.489 102 N N -1.464 117.464 118.700 0.380 0.000 3.418 102 N HA 0.340 nan 4.740 nan 0.000 0.316 102 N C -1.764 173.822 175.510 0.127 0.000 1.601 102 N CA -0.640 52.512 53.050 0.170 0.000 0.805 102 N CB 1.596 40.126 38.487 0.072 0.000 1.873 102 N HN -0.247 8.445 8.380 0.520 0.000 0.615 103 A N -1.902 120.953 122.820 0.058 0.000 2.674 103 A HA 0.362 nan 4.320 nan 0.000 0.286 103 A C -0.957 176.638 177.584 0.019 0.000 0.980 103 A CA -0.524 51.539 52.037 0.043 0.000 1.028 103 A CB 0.350 19.367 19.000 0.028 0.000 1.199 103 A HN 0.090 8.259 8.150 0.032 0.000 0.499 104 G N 0.036 108.836 108.800 -0.001 0.000 2.525 104 G HA2 -0.186 nan 3.960 nan 0.000 0.685 104 G HA3 -0.186 nan 3.960 nan 0.000 0.685 104 G C -3.138 171.753 174.900 -0.015 0.000 1.290 104 G CA -0.605 44.485 45.100 -0.016 0.000 0.915 104 G HN -0.215 8.375 8.290 -0.009 -0.305 0.548 105 P HA -0.289 nan 4.420 nan 0.000 0.261 105 P C -1.130 176.180 177.300 0.015 0.000 1.173 105 P CA 0.745 63.863 63.100 0.029 0.000 0.760 105 P CB -0.612 31.109 31.700 0.034 0.000 0.783 106 N N 1.445 120.150 118.700 0.009 0.000 2.738 106 N HA -0.482 nan 4.740 nan 0.000 0.249 106 N C -0.701 174.778 175.510 -0.052 0.000 1.047 106 N CA 1.321 54.352 53.050 -0.031 0.000 0.707 106 N CB -2.006 36.481 38.487 0.001 0.000 0.937 106 N HN 0.490 9.245 8.380 0.037 -0.353 0.545 107 T N -7.734 106.774 114.554 -0.077 0.000 3.571 107 T HA 0.197 nan 4.350 nan 0.000 0.292 107 T C -0.357 174.279 174.700 -0.106 0.000 0.994 107 T CA -1.565 60.498 62.100 -0.062 0.000 0.996 107 T CB 0.390 69.246 68.868 -0.020 0.000 1.185 107 T HN -0.086 8.104 8.240 -0.082 0.000 0.482 108 N N 2.550 121.083 118.700 -0.278 0.000 2.513 108 N HA 0.035 nan 4.740 nan 0.000 0.268 108 N C -0.650 174.733 175.510 -0.211 0.000 1.180 108 N CA 1.418 54.224 53.050 -0.407 0.000 0.948 108 N CB 1.363 39.178 38.487 -1.120 0.000 1.083 108 N HN -0.405 7.763 8.380 -0.354 0.000 0.455 109 G N 2.196 111.006 108.800 0.017 0.000 2.710 109 G HA2 0.297 nan 3.960 nan 0.000 0.198 109 G HA3 0.297 nan 3.960 nan 0.000 0.198 109 G C -1.456 173.595 174.900 0.252 0.000 1.797 109 G CA 0.134 45.320 45.100 0.143 0.000 0.759 109 G HN 0.500 8.810 8.290 0.032 0.000 0.808 110 S N -1.059 114.753 115.700 0.187 0.000 2.649 110 S HA 0.044 nan 4.470 nan 0.000 0.246 110 S C 0.222 175.120 174.600 0.497 0.000 1.057 110 S CA 0.454 58.868 58.200 0.356 0.000 1.051 110 S CB 2.013 65.380 63.200 0.278 0.000 1.018 110 S HN 0.181 8.536 8.310 0.076 0.000 0.569 111 Q N 2.067 122.044 119.800 0.295 0.000 2.337 111 Q HA 0.257 nan 4.340 nan 0.000 0.270 111 Q C -0.720 175.519 176.000 0.399 0.000 1.002 111 Q CA 0.807 56.765 55.803 0.259 0.000 0.888 111 Q CB 0.919 29.740 28.738 0.139 0.000 1.222 111 Q HN -0.255 8.119 8.270 0.173 0.000 0.400 112 F N -1.170 118.944 119.950 0.274 0.000 2.726 112 F HA 1.006 nan 4.527 nan 0.000 0.324 112 F C -2.571 173.402 175.800 0.288 0.000 1.140 112 F CA -2.445 55.722 58.000 0.278 0.000 0.964 112 F CB 3.707 42.893 39.000 0.310 0.000 1.399 112 F HN 0.299 8.400 8.300 -0.330 0.000 0.491 113 F N -6.156 113.923 119.950 0.216 0.000 2.628 113 F HA 0.749 nan 4.527 nan 0.000 0.309 113 F C -2.667 173.227 175.800 0.157 0.000 1.108 113 F CA -1.553 56.475 58.000 0.047 0.000 0.971 113 F CB 3.168 42.082 39.000 -0.144 0.000 1.279 113 F HN 0.524 8.846 8.300 0.035 0.000 0.441 114 I N 0.534 121.290 120.570 0.310 0.000 2.330 114 I HA 0.469 nan 4.170 nan 0.000 0.289 114 I C -0.376 175.833 176.117 0.152 0.000 1.001 114 I CA -1.719 59.685 61.300 0.174 0.000 1.193 114 I CB 1.154 39.328 38.000 0.289 0.000 1.345 114 I HN 0.633 9.075 8.210 0.386 0.000 0.461 115 C N 9.584 128.942 119.300 0.097 0.000 2.632 115 C HA 0.072 nan 4.460 nan 0.000 0.415 115 C C 1.137 176.174 174.990 0.078 0.000 1.332 115 C CA 0.619 59.701 59.018 0.106 0.000 1.874 115 C CB -1.024 26.786 27.740 0.118 0.000 2.596 115 C HN 0.786 9.021 8.230 0.007 0.000 0.590 116 T N -1.034 113.571 114.554 0.085 0.000 3.174 116 T HA 0.283 nan 4.350 nan 0.000 0.269 116 T C -1.082 173.680 174.700 0.103 0.000 1.017 116 T CA -0.669 61.479 62.100 0.080 0.000 0.899 116 T CB -0.280 68.631 68.868 0.073 0.000 1.077 116 T HN 0.622 8.804 8.240 0.089 0.111 0.552 117 A N 0.416 123.309 122.820 0.122 0.000 2.586 117 A HA 0.163 nan 4.320 nan 0.000 0.291 117 A C -2.728 174.925 177.584 0.115 0.000 1.062 117 A CA -0.626 51.494 52.037 0.138 0.000 0.666 117 A CB 2.094 21.220 19.000 0.210 0.000 1.281 117 A HN -0.702 7.427 8.150 0.116 0.090 0.421 118 K N 0.215 120.679 120.400 0.108 0.000 2.379 118 K HA -0.093 nan 4.320 nan 0.000 0.284 118 K C -0.273 176.336 176.600 0.014 0.000 1.044 118 K CA 0.581 56.916 56.287 0.079 0.000 0.974 118 K CB -0.007 32.549 32.500 0.094 0.000 0.962 118 K HN 0.130 8.452 8.250 0.120 0.000 0.474 119 T N 4.565 119.038 114.554 -0.135 0.000 3.514 119 T HA 0.358 nan 4.350 nan 0.000 0.259 119 T C 1.035 175.382 174.700 -0.589 0.000 1.466 119 T CA -1.442 60.227 62.100 -0.718 0.000 1.562 119 T CB 0.034 68.437 68.868 -0.774 0.000 0.924 119 T HN 0.047 8.282 8.240 -0.009 0.000 0.678 120 E N 2.226 122.339 120.200 -0.145 0.000 2.171 120 E HA -0.278 nan 4.350 nan 0.000 0.197 120 E C 1.313 177.931 176.600 0.031 0.000 0.997 120 E CA 2.830 59.240 56.400 0.017 0.000 0.810 120 E CB -0.956 28.822 29.700 0.130 0.000 0.738 120 E HN 0.728 9.081 8.360 -0.012 0.000 0.467 121 W N -2.675 118.625 121.300 -0.000 0.000 2.538 121 W HA -0.123 nan 4.660 nan 0.000 0.254 121 W C 0.389 176.891 176.519 -0.027 0.000 1.249 121 W CA 0.551 57.885 57.345 -0.019 0.000 1.253 121 W CB -0.830 28.609 29.460 -0.034 0.000 1.130 121 W HN -0.501 7.874 8.180 0.369 0.026 0.618 122 L N -2.636 118.364 121.223 -0.372 0.000 2.513 122 L HA -0.025 nan 4.340 nan 0.000 0.222 122 L C 0.124 176.869 176.870 -0.208 0.000 1.096 122 L CA -0.042 54.593 54.840 -0.342 0.000 0.857 122 L CB -0.197 41.403 42.059 -0.765 0.000 1.026 122 L HN -0.238 7.551 8.230 -0.611 0.075 0.469 123 D N 0.296 120.622 120.400 -0.122 0.000 2.525 123 D HA -0.201 nan 4.640 nan 0.000 0.235 123 D C 0.984 177.297 176.300 0.021 0.000 1.137 123 D CA 2.451 56.539 54.000 0.146 0.000 0.868 123 D CB -0.151 40.735 40.800 0.144 0.000 1.180 123 D HN -0.512 7.646 8.370 -0.143 0.126 0.465 124 G N 2.256 111.031 108.800 -0.043 0.000 2.245 124 G HA2 -0.369 nan 3.960 nan 0.000 0.264 124 G HA3 -0.369 nan 3.960 nan 0.000 0.264 124 G C -0.169 174.194 174.900 -0.895 0.000 0.985 124 G CA 1.228 45.959 45.100 -0.615 0.000 0.625 124 G HN 0.518 8.930 8.290 0.204 0.000 0.536 125 K N -1.552 118.680 120.400 -0.280 0.000 2.387 125 K HA 0.094 nan 4.320 nan 0.000 0.197 125 K C -0.256 176.340 176.600 -0.007 0.000 1.127 125 K CA 0.748 56.926 56.287 -0.182 0.000 0.950 125 K CB 2.192 34.637 32.500 -0.092 0.000 1.017 125 K HN -0.124 7.906 8.250 -0.042 0.194 0.519 126 H N -0.812 118.527 119.070 0.447 0.000 2.538 126 H HA 0.121 nan 4.556 nan 0.000 0.353 126 H C -1.463 174.236 175.328 0.618 0.000 1.109 126 H CA -0.780 55.598 56.048 0.549 0.000 1.192 126 H CB 2.532 32.639 29.762 0.576 0.000 1.555 126 H HN -0.489 8.077 8.280 0.477 0.000 0.518 127 V N 4.517 124.692 119.914 0.435 0.000 2.415 127 V HA -0.071 nan 4.120 nan 0.000 0.267 127 V C -0.674 175.542 176.094 0.203 0.000 1.042 127 V CA 0.116 62.501 62.300 0.142 0.000 1.000 127 V CB -0.127 31.632 31.823 -0.106 0.000 1.015 127 V HN 0.517 8.918 8.190 0.353 0.000 0.478 128 V N 7.611 127.582 119.914 0.096 0.000 2.530 128 V HA 0.232 nan 4.120 nan 0.000 0.282 128 V C -0.230 175.925 176.094 0.102 0.000 1.048 128 V CA 0.796 63.059 62.300 -0.063 0.000 0.997 128 V CB -0.332 31.365 31.823 -0.210 0.000 0.987 128 V HN 0.475 8.731 8.190 0.111 0.000 0.477 129 F N 1.865 121.754 119.950 -0.102 0.000 2.856 129 F HA 0.525 nan 4.527 nan 0.000 0.338 129 F C -1.732 173.929 175.800 -0.231 0.000 1.100 129 F CA -1.479 56.481 58.000 -0.066 0.000 1.150 129 F CB 2.689 41.622 39.000 -0.111 0.000 1.101 129 F HN 0.314 8.324 8.300 -0.484 0.000 0.548 130 G N -0.987 107.341 108.800 -0.786 0.000 2.488 130 G HA2 0.447 nan 3.960 nan 0.000 0.301 130 G HA3 0.447 nan 3.960 nan 0.000 0.301 130 G C -3.360 171.090 174.900 -0.751 0.000 1.339 130 G CA 0.611 45.013 45.100 -1.163 0.000 0.803 130 G HN -0.723 7.132 8.290 -0.724 0.000 0.482 131 K N -3.931 116.099 120.400 -0.617 0.000 2.556 131 K HA 0.667 nan 4.320 nan 0.000 0.274 131 K C -1.154 175.384 176.600 -0.103 0.000 0.966 131 K CA -1.544 54.608 56.287 -0.224 0.000 0.865 131 K CB 3.986 36.474 32.500 -0.020 0.000 1.444 131 K HN 0.167 7.966 8.250 -0.751 0.000 0.433 132 V N 2.191 122.077 119.914 -0.046 0.000 2.529 132 V HA -0.118 nan 4.120 nan 0.000 0.292 132 V C -0.348 175.662 176.094 -0.141 0.000 1.028 132 V CA 1.386 63.597 62.300 -0.148 0.000 1.074 132 V CB -0.708 31.031 31.823 -0.140 0.000 0.958 132 V HN 0.334 8.389 8.190 -0.037 0.113 0.481 133 K N 7.479 127.766 120.400 -0.188 0.000 2.121 133 K HA 0.051 nan 4.320 nan 0.000 0.203 133 K C 0.321 176.851 176.600 -0.116 0.000 1.041 133 K CA 1.009 57.226 56.287 -0.117 0.000 0.969 133 K CB 1.428 33.867 32.500 -0.101 0.000 0.799 133 K HN 0.890 8.852 8.250 -0.296 0.110 0.456 134 E N -3.794 116.307 120.200 -0.165 0.000 2.392 134 E HA 0.199 nan 4.350 nan 0.000 0.269 134 E C -0.911 175.597 176.600 -0.154 0.000 0.924 134 E CA -1.024 55.300 56.400 -0.127 0.000 0.784 134 E CB 3.282 32.923 29.700 -0.099 0.000 1.292 134 E HN -0.636 7.580 8.360 -0.239 0.000 0.447 135 G N 0.734 109.475 108.800 -0.099 0.000 2.198 135 G HA2 -0.310 nan 3.960 nan 0.000 0.257 135 G HA3 -0.310 nan 3.960 nan 0.000 0.257 135 G C 0.817 175.668 174.900 -0.081 0.000 1.042 135 G CA 1.097 46.148 45.100 -0.082 0.000 0.791 135 G HN 0.521 8.766 8.290 -0.074 0.000 0.502 136 M N 0.494 120.050 119.600 -0.074 0.000 2.149 136 M HA -0.250 nan 4.480 nan 0.000 0.261 136 M C -0.160 176.123 176.300 -0.029 0.000 1.064 136 M CA 1.651 56.919 55.300 -0.053 0.000 1.102 136 M CB -0.316 32.260 32.600 -0.039 0.000 1.369 136 M HN 0.176 8.423 8.290 -0.072 0.000 0.408 137 N N -3.998 114.688 118.700 -0.023 0.000 2.449 137 N HA -0.116 nan 4.740 nan 0.000 0.191 137 N C 1.684 177.191 175.510 -0.005 0.000 1.161 137 N CA 1.488 54.532 53.050 -0.011 0.000 0.863 137 N CB -1.455 37.027 38.487 -0.008 0.000 0.980 137 N HN 0.317 8.671 8.380 -0.027 0.010 0.458 138 I N 0.257 120.822 120.570 -0.009 0.000 2.585 138 I HA -0.158 nan 4.170 nan 0.000 0.254 138 I C 1.255 177.372 176.117 0.001 0.000 1.129 138 I CA 1.967 63.271 61.300 0.007 0.000 1.455 138 I CB -0.662 37.342 38.000 0.007 0.000 1.111 138 I HN 0.188 8.177 8.210 -0.022 0.208 0.433 139 V N 0.784 120.688 119.914 -0.015 0.000 2.358 139 V HA -0.449 nan 4.120 nan 0.000 0.246 139 V C 2.238 178.326 176.094 -0.010 0.000 1.047 139 V CA 4.430 66.717 62.300 -0.021 0.000 1.035 139 V CB -0.679 31.145 31.823 0.001 0.000 0.658 139 V HN -0.667 7.418 8.190 -0.022 0.091 0.452 140 E N -1.584 118.614 120.200 -0.003 0.000 2.051 140 E HA -0.375 nan 4.350 nan 0.000 0.192 140 E C 2.193 178.785 176.600 -0.014 0.000 0.991 140 E CA 2.873 59.271 56.400 -0.004 0.000 0.799 140 E CB -0.218 29.480 29.700 -0.003 0.000 0.748 140 E HN -0.290 8.067 8.360 -0.005 0.000 0.449 141 A N -1.780 121.038 122.820 -0.004 0.000 2.024 141 A HA -0.214 nan 4.320 nan 0.000 0.220 141 A C 2.536 180.127 177.584 0.011 0.000 1.164 141 A CA 2.562 54.596 52.037 -0.006 0.000 0.643 141 A CB -0.667 18.357 19.000 0.040 0.000 0.806 141 A HN -0.481 7.558 8.150 0.003 0.113 0.451 142 M N -2.157 117.480 119.600 0.062 0.000 2.175 142 M HA -0.364 nan 4.480 nan 0.000 0.264 142 M C 1.892 178.239 176.300 0.078 0.000 1.063 142 M CA 3.819 59.209 55.300 0.149 0.000 1.119 142 M CB -0.229 32.376 32.600 0.008 0.000 1.377 142 M HN -0.368 7.806 8.290 0.031 0.134 0.415 143 E N -1.060 119.137 120.200 -0.006 0.000 2.233 143 E HA -0.432 nan 4.350 nan 0.000 0.199 143 E C 2.087 178.632 176.600 -0.091 0.000 1.004 143 E CA 2.721 59.110 56.400 -0.019 0.000 0.819 143 E CB -0.797 28.895 29.700 -0.013 0.000 0.738 143 E HN -0.273 7.989 8.360 -0.008 0.093 0.478 144 R N 0.150 120.502 120.500 -0.247 0.000 2.200 144 R HA -0.242 nan 4.340 nan 0.000 0.234 144 R C 1.168 177.098 176.300 -0.618 0.000 1.127 144 R CA 1.846 57.647 56.100 -0.498 0.000 0.989 144 R CB -0.306 29.557 30.300 -0.729 0.000 0.869 144 R HN -0.569 7.429 8.270 -0.214 0.143 0.459 145 F N -3.880 116.075 119.950 0.008 0.000 2.668 145 F HA 0.194 nan 4.527 nan 0.000 0.301 145 F C -0.904 174.910 175.800 0.023 0.000 1.106 145 F CA -0.534 57.475 58.000 0.015 0.000 1.289 145 F CB 0.396 39.405 39.000 0.015 0.000 1.006 145 F HN -0.062 8.009 8.300 -0.090 0.174 0.535 146 G N -0.249 108.623 108.800 0.120 0.000 2.849 146 G HA2 0.673 nan 3.960 nan 0.000 0.174 146 G HA3 0.673 nan 3.960 nan 0.000 0.174 146 G C -2.124 172.817 174.900 0.069 0.000 1.370 146 G CA -1.540 43.619 45.100 0.098 0.000 1.040 146 G HN -0.415 7.845 8.290 0.048 0.059 0.582 147 S N -3.976 111.761 115.700 0.061 0.000 2.622 147 S HA 0.210 nan 4.470 nan 0.000 0.275 147 S C 0.148 174.782 174.600 0.056 0.000 1.112 147 S CA -0.717 57.513 58.200 0.050 0.000 0.837 147 S CB 2.036 65.265 63.200 0.050 0.000 1.082 147 S HN -0.063 8.287 8.310 0.067 0.000 0.456 148 R N 0.110 120.637 120.500 0.046 0.000 2.185 148 R HA -0.350 nan 4.340 nan 0.000 0.247 148 R C -0.742 175.590 176.300 0.054 0.000 1.159 148 R CA 2.597 58.725 56.100 0.047 0.000 0.988 148 R CB -0.654 29.661 30.300 0.024 0.000 0.871 148 R HN 0.627 8.918 8.270 0.036 0.000 0.458 149 N N -3.712 115.017 118.700 0.049 0.000 2.251 149 N HA 0.060 nan 4.740 nan 0.000 0.217 149 N C 0.814 176.360 175.510 0.060 0.000 1.124 149 N CA -0.715 52.365 53.050 0.050 0.000 0.843 149 N CB -0.496 38.013 38.487 0.038 0.000 1.024 149 N HN -0.607 7.771 8.380 0.044 0.030 0.501 150 G N 1.341 110.181 108.800 0.067 0.000 2.396 150 G HA2 -0.506 nan 3.960 nan 0.000 0.242 150 G HA3 -0.506 nan 3.960 nan 0.000 0.242 150 G C -0.826 174.111 174.900 0.061 0.000 1.069 150 G CA 0.641 45.776 45.100 0.058 0.000 0.633 150 G HN 0.858 9.009 8.290 0.072 0.183 0.517 151 K N 3.320 123.760 120.400 0.066 0.000 2.550 151 K HA -0.217 nan 4.320 nan 0.000 0.280 151 K C -1.078 175.572 176.600 0.083 0.000 0.987 151 K CA 0.918 57.249 56.287 0.073 0.000 1.048 151 K CB 0.408 32.945 32.500 0.062 0.000 0.879 151 K HN -0.575 7.619 8.250 0.061 0.092 0.491 152 T N -1.433 113.177 114.554 0.094 0.000 2.888 152 T HA 0.354 nan 4.350 nan 0.000 0.284 152 T C 0.157 174.920 174.700 0.105 0.000 1.017 152 T CA -2.306 59.863 62.100 0.114 0.000 1.022 152 T CB 1.883 70.826 68.868 0.126 0.000 1.013 152 T HN -0.100 8.197 8.240 0.094 0.000 0.465 153 S N 3.563 119.343 115.700 0.133 0.000 2.329 153 S HA -0.167 nan 4.470 nan 0.000 0.215 153 S C 0.404 175.051 174.600 0.077 0.000 1.031 153 S CA 1.840 60.110 58.200 0.117 0.000 0.985 153 S CB 0.402 63.703 63.200 0.168 0.000 0.917 153 S HN 0.424 8.841 8.310 0.179 0.000 0.441 154 K N 0.614 121.047 120.400 0.055 0.000 2.109 154 K HA 0.240 nan 4.320 nan 0.000 0.243 154 K C -1.373 175.194 176.600 -0.055 0.000 1.006 154 K CA -1.382 54.870 56.287 -0.060 0.000 0.917 154 K CB 0.896 33.240 32.500 -0.261 0.000 1.081 154 K HN -0.265 8.057 8.250 0.121 0.000 0.468 155 K N 1.717 122.080 120.400 -0.063 0.000 2.262 155 K HA 0.082 nan 4.320 nan 0.000 0.282 155 K C -1.063 175.515 176.600 -0.036 0.000 1.066 155 K CA -0.422 55.852 56.287 -0.021 0.000 0.901 155 K CB 0.525 33.016 32.500 -0.015 0.000 1.089 155 K HN 0.143 8.674 8.250 -0.076 -0.326 0.476 156 I N 5.452 126.037 120.570 0.026 0.000 2.304 156 I HA 0.461 nan 4.170 nan 0.000 0.291 156 I C -0.560 175.664 176.117 0.178 0.000 1.018 156 I CA -2.230 59.105 61.300 0.059 0.000 1.260 156 I CB -1.177 36.876 38.000 0.088 0.000 1.390 156 I HN 0.460 8.714 8.210 0.073 0.000 0.475 157 T N 3.984 118.617 114.554 0.131 0.000 2.924 157 T HA 0.754 nan 4.350 nan 0.000 0.291 157 T C -0.706 174.082 174.700 0.146 0.000 1.045 157 T CA -2.624 59.559 62.100 0.138 0.000 1.015 157 T CB 3.089 71.992 68.868 0.058 0.000 1.103 157 T HN 0.791 9.073 8.240 0.070 0.000 0.496 158 I N 2.370 122.984 120.570 0.072 0.000 2.260 158 I HA 0.188 nan 4.170 nan 0.000 0.297 158 I C -0.139 175.967 176.117 -0.019 0.000 1.143 158 I CA -0.409 60.864 61.300 -0.044 0.000 1.271 158 I CB -1.054 36.718 38.000 -0.380 0.000 1.461 158 I HN 0.505 8.738 8.210 0.039 0.000 0.530 159 A N 9.461 132.306 122.820 0.042 0.000 1.908 159 A HA -0.231 nan 4.320 nan 0.000 0.218 159 A C -0.384 177.226 177.584 0.043 0.000 1.181 159 A CA 2.530 54.594 52.037 0.045 0.000 0.627 159 A CB 0.137 19.177 19.000 0.066 0.000 0.818 159 A HN 0.608 8.804 8.150 0.076 0.000 0.445 160 D N -6.844 113.596 120.400 0.067 0.000 2.599 160 D HA 0.247 nan 4.640 nan 0.000 0.252 160 D C -2.673 173.616 176.300 -0.018 0.000 1.232 160 D CA -0.642 53.401 54.000 0.071 0.000 0.819 160 D CB 3.663 44.580 40.800 0.194 0.000 1.401 160 D HN -0.677 7.749 8.370 0.094 0.000 0.429 161 C N -2.250 116.927 119.300 -0.204 0.000 3.303 161 C HA 0.905 nan 4.460 nan 0.000 0.340 161 C C -1.643 172.963 174.990 -0.640 0.000 1.274 161 C CA -2.278 56.381 59.018 -0.600 0.000 1.234 161 C CB 3.678 31.323 27.740 -0.160 0.000 1.532 161 C HN 0.278 8.442 8.230 -0.109 0.000 0.483 162 G N -1.635 106.606 108.800 -0.931 0.000 2.427 162 G HA2 0.194 nan 3.960 nan 0.000 0.306 162 G HA3 0.194 nan 3.960 nan 0.000 0.306 162 G C -3.734 171.146 174.900 -0.034 0.000 1.280 162 G CA 0.611 45.565 45.100 -0.244 0.000 0.837 162 G HN -0.214 7.288 8.290 -1.313 0.000 0.482 163 Q N -0.570 119.320 119.800 0.150 0.000 2.282 163 Q HA 0.563 nan 4.340 nan 0.000 0.260 163 Q C -0.738 175.410 176.000 0.247 0.000 0.964 163 Q CA -1.561 54.347 55.803 0.175 0.000 0.880 163 Q CB 1.715 30.506 28.738 0.090 0.000 1.286 163 Q HN -0.121 8.234 8.270 0.143 0.000 0.445 164 L N 6.253 127.613 121.223 0.229 0.000 2.262 164 L HA 0.204 nan 4.340 nan 0.000 0.197 164 L C -0.117 176.803 176.870 0.084 0.000 1.073 164 L CA 1.311 56.241 54.840 0.150 0.000 0.800 164 L CB 1.566 43.699 42.059 0.124 0.000 0.987 164 L HN 0.929 9.174 8.230 0.219 0.116 0.470 165 E N 0.000 120.246 120.200 0.078 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.431 56.400 0.051 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 8.417 8.360 0.095 0.000 0.440