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 2c41_1_D DATA FIRST_RESID 5 DATA SEQUENCE TTLKEQVLTT LKREQANAVV MYLNYKKYHW LTYGPLFRDL HLLFEEQGSE DATA SEQUENCE VFAMIDELAE RSLMLDGQPV ADPADYLKVA TVTPSSGQLT VKQMIEEAIA DATA SEQUENCE NHELIITEMH QDAEIATEAG DIGTADLYTR LVQTHQKHRW FLKEFLAKGD DATA SEQUENCE GLVS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.703 174.700 0.005 0.000 1.109 5 T CA 0.000 62.103 62.100 0.004 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 T N 2.120 116.677 114.554 0.006 0.000 2.821 6 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 6 T C 2.113 176.818 174.700 0.009 0.000 1.046 6 T CA 1.227 63.331 62.100 0.006 0.000 1.139 6 T CB -0.252 68.619 68.868 0.005 0.000 0.871 6 T HN 0.431 nan 8.240 nan 0.000 0.454 7 L N 0.430 121.659 121.223 0.010 0.000 2.083 7 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 7 L C 2.690 179.570 176.870 0.018 0.000 1.083 7 L CA 1.406 56.255 54.840 0.014 0.000 0.752 7 L CB -0.356 41.712 42.059 0.014 0.000 0.899 7 L HN 0.219 nan 8.230 nan 0.000 0.433 8 K N -0.349 120.059 120.400 0.014 0.000 2.097 8 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 8 K C 1.943 178.552 176.600 0.015 0.000 1.050 8 K CA 1.214 57.509 56.287 0.014 0.000 0.938 8 K CB -0.072 32.433 32.500 0.009 0.000 0.718 8 K HN 0.391 nan 8.250 nan 0.000 0.442 9 E N 0.689 120.896 120.200 0.012 0.000 2.077 9 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 9 E C 2.140 178.750 176.600 0.017 0.000 0.989 9 E CA 0.970 57.377 56.400 0.011 0.000 0.800 9 E CB 0.027 29.732 29.700 0.008 0.000 0.746 9 E HN 0.157 nan 8.360 nan 0.000 0.452 10 Q N 0.905 120.716 119.800 0.018 0.000 2.084 10 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 10 Q C 2.131 178.153 176.000 0.036 0.000 0.978 10 Q CA 1.191 57.007 55.803 0.022 0.000 0.844 10 Q CB -0.310 28.439 28.738 0.019 0.000 0.898 10 Q HN 0.114 nan 8.270 nan 0.000 0.426 11 V N 0.374 120.314 119.914 0.044 0.000 2.332 11 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 11 V C 2.314 178.450 176.094 0.070 0.000 1.055 11 V CA 1.755 64.097 62.300 0.070 0.000 1.038 11 V CB -0.599 31.260 31.823 0.060 0.000 0.651 11 V HN 0.361 nan 8.190 nan 0.000 0.450 12 L N -0.408 120.840 121.223 0.042 0.000 2.083 12 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 12 L C 2.618 179.512 176.870 0.040 0.000 1.083 12 L CA 1.930 56.791 54.840 0.034 0.000 0.752 12 L CB -0.994 41.075 42.059 0.017 0.000 0.899 12 L HN 0.362 nan 8.230 nan 0.000 0.433 13 T N -1.160 113.416 114.554 0.035 0.000 2.746 13 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 13 T C 1.967 176.696 174.700 0.047 0.000 1.039 13 T CA 1.971 64.090 62.100 0.031 0.000 1.142 13 T CB -0.436 68.445 68.868 0.021 0.000 0.866 13 T HN 0.596 nan 8.240 nan 0.000 0.444 14 T N 1.352 115.945 114.554 0.066 0.000 2.746 14 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 14 T C 2.036 176.830 174.700 0.156 0.000 1.039 14 T CA 0.906 63.057 62.100 0.085 0.000 1.142 14 T CB -0.770 68.151 68.868 0.088 0.000 0.866 14 T HN 0.287 nan 8.240 nan 0.000 0.444 15 L N 0.390 121.716 121.223 0.171 0.000 2.046 15 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 15 L C 3.112 180.045 176.870 0.106 0.000 1.077 15 L CA 1.495 56.428 54.840 0.155 0.000 0.747 15 L CB -0.429 41.674 42.059 0.072 0.000 0.896 15 L HN 0.257 nan 8.230 nan 0.000 0.432 16 K N -0.258 120.186 120.400 0.073 0.000 2.026 16 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 16 K C 2.253 178.898 176.600 0.075 0.000 1.048 16 K CA 1.434 57.755 56.287 0.057 0.000 0.929 16 K CB -0.199 32.316 32.500 0.025 0.000 0.713 16 K HN 0.188 nan 8.250 nan 0.000 0.439 17 R N 1.314 121.854 120.500 0.067 0.000 2.073 17 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 17 R C 1.972 178.320 176.300 0.079 0.000 1.134 17 R CA 1.509 57.645 56.100 0.061 0.000 0.952 17 R CB 0.053 30.374 30.300 0.034 0.000 0.850 17 R HN 0.147 nan 8.270 nan 0.000 0.433 18 E N 0.495 120.755 120.200 0.101 0.000 2.077 18 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 18 E C 1.927 178.604 176.600 0.129 0.000 0.989 18 E CA 1.131 57.608 56.400 0.127 0.000 0.800 18 E CB -0.205 29.647 29.700 0.253 0.000 0.746 18 E HN 0.521 nan 8.360 nan 0.000 0.452 19 Q N 0.575 120.451 119.800 0.128 0.000 2.061 19 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 19 Q C 2.131 178.222 176.000 0.152 0.000 0.984 19 Q CA 1.663 57.538 55.803 0.120 0.000 0.846 19 Q CB -0.110 28.701 28.738 0.120 0.000 0.902 19 Q HN 0.191 nan 8.270 nan 0.000 0.421 20 A N 1.078 124.022 122.820 0.207 0.000 1.908 20 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 20 A C 1.726 179.389 177.584 0.132 0.000 1.181 20 A CA 1.841 54.046 52.037 0.281 0.000 0.627 20 A CB -0.939 18.216 19.000 0.259 0.000 0.818 20 A HN 0.635 nan 8.150 nan 0.000 0.445 21 N N -0.000 118.757 118.700 0.096 0.000 2.104 21 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 21 N C 1.983 177.535 175.510 0.071 0.000 1.024 21 N CA 1.026 54.113 53.050 0.061 0.000 0.853 21 N CB -0.265 38.246 38.487 0.039 0.000 1.008 21 N HN 0.521 nan 8.380 nan 0.000 0.424 22 A N 0.864 123.739 122.820 0.091 0.000 1.908 22 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 22 A C 2.425 180.054 177.584 0.074 0.000 1.181 22 A CA 1.255 53.356 52.037 0.107 0.000 0.627 22 A CB -0.807 18.236 19.000 0.071 0.000 0.818 22 A HN 0.103 nan 8.150 nan 0.000 0.445 23 V N -0.406 119.495 119.914 -0.022 0.000 2.295 23 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 23 V C 2.579 178.662 176.094 -0.019 0.000 1.049 23 V CA 2.047 64.282 62.300 -0.108 0.000 1.024 23 V CB -0.804 30.700 31.823 -0.533 0.000 0.648 23 V HN 0.377 nan 8.190 nan 0.000 0.447 24 V N -0.819 119.077 119.914 -0.029 0.000 2.358 24 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 24 V C 2.339 178.403 176.094 -0.050 0.000 1.047 24 V CA 2.313 64.593 62.300 -0.032 0.000 1.035 24 V CB -0.640 31.176 31.823 -0.012 0.000 0.658 24 V HN 0.512 nan 8.190 nan 0.000 0.452 25 M N -0.534 119.065 119.600 -0.001 0.000 2.117 25 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 25 M C 2.055 178.382 176.300 0.044 0.000 1.065 25 M CA 1.892 57.182 55.300 -0.017 0.000 1.114 25 M CB -0.792 31.856 32.600 0.081 0.000 1.361 25 M HN 0.472 nan 8.290 nan 0.000 0.408 26 Y N 0.149 120.471 120.300 0.037 0.000 2.114 26 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 26 Y C 1.748 177.606 175.900 -0.071 0.000 1.143 26 Y CA 2.056 60.194 58.100 0.064 0.000 1.135 26 Y CB -0.598 37.919 38.460 0.095 0.000 0.980 26 Y HN 0.244 nan 8.280 nan 0.000 0.499 27 L N 0.263 121.328 121.223 -0.263 0.000 2.083 27 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 27 L C 2.181 178.748 176.870 -0.504 0.000 1.083 27 L CA 1.820 56.424 54.840 -0.393 0.000 0.752 27 L CB -0.770 41.200 42.059 -0.148 0.000 0.899 27 L HN 0.350 nan 8.230 nan 0.000 0.433 28 N N -0.954 117.456 118.700 -0.484 0.000 2.069 28 N HA -0.250 4.490 4.740 -0.000 0.000 0.191 28 N C 1.902 176.640 175.510 -1.287 0.000 1.031 28 N CA 1.287 53.855 53.050 -0.802 0.000 0.852 28 N CB -0.187 37.911 38.487 -0.648 0.000 1.018 28 N HN 0.189 nan 8.380 nan 0.000 0.423 29 Y N 1.644 121.446 120.300 -0.831 0.000 2.207 29 Y HA -0.128 4.423 4.550 0.000 0.000 0.287 29 Y C 2.221 177.655 175.900 -0.777 0.000 1.156 29 Y CA 1.078 58.776 58.100 -0.671 0.000 1.182 29 Y CB -0.007 38.252 38.460 -0.335 0.000 0.979 29 Y HN -0.061 nan 8.280 nan 0.000 0.521 30 K N 0.382 120.284 120.400 -0.830 0.000 2.057 30 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 30 K C 2.075 177.952 176.600 -1.204 0.000 1.049 30 K CA 1.279 56.827 56.287 -1.233 0.000 0.931 30 K CB -0.515 31.063 32.500 -1.536 0.000 0.714 30 K HN 0.317 nan 8.250 nan 0.000 0.440 31 K N 0.285 120.208 120.400 -0.795 0.000 2.020 31 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 31 K C 2.114 178.571 176.600 -0.238 0.000 1.050 31 K CA 1.681 57.748 56.287 -0.367 0.000 0.929 31 K CB -0.210 32.065 32.500 -0.376 0.000 0.714 31 K HN 0.006 nan 8.250 nan 0.000 0.443 32 Y N -0.095 119.952 120.300 -0.423 0.000 2.181 32 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 32 Y C 2.507 178.215 175.900 -0.319 0.000 1.146 32 Y CA 1.578 59.283 58.100 -0.657 0.000 1.164 32 Y CB -1.464 36.031 38.460 -1.608 0.000 0.982 32 Y HN 0.400 nan 8.280 nan 0.000 0.515 33 H N -0.795 118.173 119.070 -0.170 0.000 2.319 33 H HA -0.225 4.331 4.556 -0.000 0.000 0.297 33 H C 1.694 177.198 175.328 0.294 0.000 1.097 33 H CA 2.517 58.582 56.048 0.028 0.000 1.285 33 H CB -0.412 29.144 29.762 -0.344 0.000 1.368 33 H HN 0.211 nan 8.280 nan 0.000 0.495 34 W N 0.026 121.420 121.300 0.156 0.000 2.418 34 W HA 0.046 4.706 4.660 -0.000 0.000 0.292 34 W C 1.881 178.507 176.519 0.178 0.000 1.213 34 W CA 0.515 57.939 57.345 0.132 0.000 1.283 34 W CB -0.568 28.949 29.460 0.095 0.000 1.119 34 W HN 0.267 nan 8.180 nan 0.000 0.542 35 L N -0.355 121.102 121.223 0.390 0.000 2.640 35 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 35 L C 1.201 178.325 176.870 0.422 0.000 1.123 35 L CA 0.162 55.204 54.840 0.336 0.000 0.900 35 L CB -0.668 41.546 42.059 0.258 0.000 1.146 35 L HN -0.313 nan 8.230 nan 0.000 0.484 36 T N 0.516 115.328 114.554 0.430 0.000 2.903 36 T HA 0.152 4.502 4.350 -0.000 0.000 0.314 36 T C -0.608 174.445 174.700 0.588 0.000 1.078 36 T CA 0.260 62.618 62.100 0.431 0.000 1.114 36 T CB 0.295 69.426 68.868 0.439 0.000 0.987 36 T HN 0.279 nan 8.240 nan 0.000 0.548 37 Y N -0.243 120.255 120.300 0.331 0.000 2.725 37 Y HA 0.660 5.210 4.550 0.000 0.000 0.333 37 Y C -0.061 175.956 175.900 0.195 0.000 1.242 37 Y CA -0.626 57.615 58.100 0.235 0.000 1.059 37 Y CB 0.599 39.117 38.460 0.097 0.000 1.306 37 Y HN 1.115 nan 8.280 nan 0.000 0.454 38 G N 0.247 109.207 108.800 0.267 0.000 2.655 38 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.680 38 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.680 38 G C -2.549 172.433 174.900 0.137 0.000 1.302 38 G CA -0.535 44.658 45.100 0.155 0.000 0.872 38 G HN 0.647 nan 8.290 nan 0.000 0.540 39 P HA 0.062 nan 4.420 nan 0.000 0.226 39 P C 1.528 178.887 177.300 0.098 0.000 1.146 39 P CA 0.891 64.044 63.100 0.089 0.000 0.773 39 P CB -0.011 31.726 31.700 0.061 0.000 0.772 40 L N -3.064 118.216 121.223 0.095 0.000 2.685 40 L HA 0.177 4.517 4.340 -0.000 0.000 0.233 40 L C 1.726 178.647 176.870 0.085 0.000 1.173 40 L CA -0.274 54.615 54.840 0.082 0.000 0.961 40 L CB -0.615 41.485 42.059 0.068 0.000 1.217 40 L HN -0.087 nan 8.230 nan 0.000 0.478 41 F N 1.742 121.702 119.950 0.016 0.000 2.043 41 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 41 F C 2.769 178.598 175.800 0.049 0.000 1.121 41 F CA 1.981 59.996 58.000 0.025 0.000 1.199 41 F CB -0.114 38.893 39.000 0.011 0.000 0.968 41 F HN 0.011 nan 8.300 nan 0.000 0.478 42 R N 0.119 120.593 120.500 -0.042 0.000 2.073 42 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 42 R C 2.112 178.335 176.300 -0.130 0.000 1.134 42 R CA 2.141 58.168 56.100 -0.121 0.000 0.952 42 R CB -0.879 29.458 30.300 0.061 0.000 0.850 42 R HN 0.364 nan 8.270 nan 0.000 0.433 43 D N 0.213 120.574 120.400 -0.065 0.000 2.104 43 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 43 D C 2.001 178.206 176.300 -0.159 0.000 0.994 43 D CA 1.347 55.318 54.000 -0.049 0.000 0.830 43 D CB -0.057 40.764 40.800 0.035 0.000 0.959 43 D HN 0.261 nan 8.370 nan 0.000 0.452 44 L N -0.949 120.122 121.223 -0.254 0.000 2.109 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 44 L C 2.362 178.965 176.870 -0.445 0.000 1.086 44 L CA 0.841 55.362 54.840 -0.531 0.000 0.760 44 L CB -0.434 41.338 42.059 -0.479 0.000 0.910 44 L HN 0.198 nan 8.230 nan 0.000 0.437 45 H N 0.417 119.216 119.070 -0.452 0.000 2.319 45 H HA -0.206 4.350 4.556 -0.000 0.000 0.297 45 H C 2.128 177.428 175.328 -0.046 0.000 1.097 45 H CA 1.952 57.792 56.048 -0.346 0.000 1.285 45 H CB -0.084 29.136 29.762 -0.903 0.000 1.368 45 H HN 0.146 nan 8.280 nan 0.000 0.495 46 L N -0.847 120.295 121.223 -0.135 0.000 2.027 46 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 46 L C 2.524 179.269 176.870 -0.209 0.000 1.074 46 L CA 1.017 55.772 54.840 -0.143 0.000 0.745 46 L CB -0.474 41.533 42.059 -0.086 0.000 0.898 46 L HN 0.289 nan 8.230 nan 0.000 0.433 47 L N -0.328 120.720 121.223 -0.292 0.000 1.990 47 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 47 L C 2.336 178.984 176.870 -0.371 0.000 1.072 47 L CA 2.000 56.614 54.840 -0.378 0.000 0.755 47 L CB -0.567 41.153 42.059 -0.565 0.000 0.889 47 L HN 0.049 nan 8.230 nan 0.000 0.432 48 F N -0.599 119.252 119.950 -0.165 0.000 2.171 48 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 48 F C 2.544 178.121 175.800 -0.372 0.000 1.090 48 F CA 0.938 58.867 58.000 -0.118 0.000 1.293 48 F CB -0.264 38.803 39.000 0.110 0.000 1.013 48 F HN 0.206 nan 8.300 nan 0.000 0.486 49 E N 0.893 120.947 120.200 -0.243 0.000 2.072 49 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 49 E C 1.834 178.206 176.600 -0.380 0.000 0.985 49 E CA 1.505 57.609 56.400 -0.492 0.000 0.801 49 E CB -0.123 29.219 29.700 -0.597 0.000 0.750 49 E HN 0.396 nan 8.360 nan 0.000 0.452 50 E N -0.088 119.909 120.200 -0.338 0.000 2.031 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 50 E C 2.284 178.639 176.600 -0.409 0.000 0.994 50 E CA 1.362 57.575 56.400 -0.311 0.000 0.800 50 E CB -0.100 29.435 29.700 -0.274 0.000 0.752 50 E HN 0.372 nan 8.360 nan 0.000 0.447 51 Q N -0.144 119.268 119.800 -0.648 0.000 2.123 51 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 51 Q C 2.394 177.821 176.000 -0.955 0.000 0.966 51 Q CA 1.081 56.254 55.803 -1.051 0.000 0.845 51 Q CB -0.185 27.704 28.738 -1.415 0.000 0.907 51 Q HN 0.325 nan 8.270 nan 0.000 0.439 52 G N 1.518 109.696 108.800 -1.037 0.000 2.440 52 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 52 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 52 G C 1.664 176.572 174.900 0.014 0.000 1.154 52 G CA 1.375 46.207 45.100 -0.446 0.000 0.767 52 G HN 0.487 nan 8.290 nan 0.000 0.552 53 S N 0.330 115.969 115.700 -0.102 0.000 2.402 53 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 53 S C 1.970 176.606 174.600 0.059 0.000 1.021 53 S CA 1.532 59.724 58.200 -0.013 0.000 0.974 53 S CB -0.243 62.893 63.200 -0.106 0.000 0.800 53 S HN 0.578 nan 8.310 nan 0.000 0.484 54 E N 0.786 120.990 120.200 0.007 0.000 2.107 54 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 54 E C 2.135 178.789 176.600 0.090 0.000 0.982 54 E CA 1.121 57.556 56.400 0.058 0.000 0.809 54 E CB -0.272 29.495 29.700 0.111 0.000 0.756 54 E HN 0.402 nan 8.360 nan 0.000 0.459 55 V N 1.253 121.262 119.914 0.159 0.000 2.343 55 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 55 V C 2.016 178.185 176.094 0.124 0.000 1.051 55 V CA 1.724 64.135 62.300 0.186 0.000 1.036 55 V CB -0.532 31.499 31.823 0.346 0.000 0.654 55 V HN 0.258 nan 8.190 nan 0.000 0.451 56 F N 1.791 121.712 119.950 -0.048 0.000 2.091 56 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 56 F C 2.294 177.972 175.800 -0.204 0.000 1.103 56 F CA 1.811 59.621 58.000 -0.315 0.000 1.228 56 F CB -0.433 38.216 39.000 -0.586 0.000 0.984 56 F HN 0.090 nan 8.300 nan 0.000 0.477 57 A N 0.409 123.163 122.820 -0.110 0.000 2.024 57 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 57 A C 2.190 179.647 177.584 -0.213 0.000 1.164 57 A CA 1.918 53.852 52.037 -0.173 0.000 0.643 57 A CB -0.835 18.152 19.000 -0.021 0.000 0.806 57 A HN 0.589 nan 8.150 nan 0.000 0.451 58 M N -0.836 118.675 119.600 -0.148 0.000 2.319 58 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 58 M C 1.856 178.079 176.300 -0.128 0.000 1.068 58 M CA 0.926 56.173 55.300 -0.087 0.000 1.118 58 M CB -0.484 32.126 32.600 0.017 0.000 1.395 58 M HN 0.388 nan 8.290 nan 0.000 0.435 59 I N 0.642 121.068 120.570 -0.240 0.000 2.091 59 I HA -0.339 3.831 4.170 -0.000 0.000 0.239 59 I C 2.086 178.087 176.117 -0.193 0.000 1.061 59 I CA 1.772 62.931 61.300 -0.234 0.000 1.317 59 I CB -0.550 37.210 38.000 -0.400 0.000 1.031 59 I HN 0.286 nan 8.210 nan 0.000 0.401 60 D N 0.530 120.771 120.400 -0.266 0.000 2.144 60 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 60 D C 2.133 178.363 176.300 -0.117 0.000 0.984 60 D CA 1.200 55.094 54.000 -0.176 0.000 0.834 60 D CB 0.084 40.768 40.800 -0.194 0.000 0.955 60 D HN 0.297 nan 8.370 nan 0.000 0.465 61 E N -0.308 119.821 120.200 -0.119 0.000 2.051 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 61 E C 2.330 178.879 176.600 -0.085 0.000 0.991 61 E CA 0.734 57.079 56.400 -0.092 0.000 0.799 61 E CB -0.097 29.550 29.700 -0.087 0.000 0.748 61 E HN 0.393 nan 8.360 nan 0.000 0.449 62 L N 0.412 121.593 121.223 -0.070 0.000 2.109 62 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 62 L C 2.562 179.413 176.870 -0.031 0.000 1.086 62 L CA 0.826 55.637 54.840 -0.049 0.000 0.760 62 L CB -0.375 41.689 42.059 0.008 0.000 0.910 62 L HN 0.107 nan 8.230 nan 0.000 0.437 63 A N 0.018 122.823 122.820 -0.026 0.000 1.873 63 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 63 A C 2.174 179.743 177.584 -0.025 0.000 1.186 63 A CA 1.483 53.514 52.037 -0.010 0.000 0.616 63 A CB -0.391 18.608 19.000 -0.003 0.000 0.823 63 A HN 0.423 nan 8.150 nan 0.000 0.442 64 E N -0.955 119.220 120.200 -0.041 0.000 2.208 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 64 E C 2.169 178.742 176.600 -0.044 0.000 0.988 64 E CA 0.804 57.180 56.400 -0.040 0.000 0.828 64 E CB -0.105 29.568 29.700 -0.044 0.000 0.763 64 E HN 0.444 nan 8.360 nan 0.000 0.478 65 R N 1.160 121.625 120.500 -0.058 0.000 2.091 65 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 65 R C 2.238 178.509 176.300 -0.048 0.000 1.136 65 R CA 1.674 57.733 56.100 -0.069 0.000 0.959 65 R CB -0.527 29.706 30.300 -0.111 0.000 0.856 65 R HN -0.060 nan 8.270 nan 0.000 0.437 66 S N 0.214 115.893 115.700 -0.034 0.000 2.359 66 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 66 S C 1.603 176.191 174.600 -0.019 0.000 1.035 66 S CA 1.188 59.377 58.200 -0.019 0.000 1.018 66 S CB -0.256 62.939 63.200 -0.008 0.000 0.876 66 S HN 0.179 nan 8.310 nan 0.000 0.448 67 L N 1.147 122.357 121.223 -0.020 0.000 2.083 67 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 67 L C 2.193 179.052 176.870 -0.020 0.000 1.083 67 L CA 1.673 56.502 54.840 -0.018 0.000 0.752 67 L CB -1.346 40.703 42.059 -0.018 0.000 0.899 67 L HN 0.413 nan 8.230 nan 0.000 0.433 68 M N -1.210 118.374 119.600 -0.025 0.000 2.460 68 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 68 M C 1.401 177.687 176.300 -0.023 0.000 1.071 68 M CA 1.093 56.377 55.300 -0.026 0.000 1.096 68 M CB -0.087 32.493 32.600 -0.033 0.000 1.408 68 M HN 0.124 nan 8.290 nan 0.000 0.463 69 L N -0.246 120.964 121.223 -0.021 0.000 2.741 69 L HA 0.109 4.449 4.340 -0.000 0.000 0.237 69 L C -0.298 176.565 176.870 -0.011 0.000 1.178 69 L CA -0.320 54.510 54.840 -0.016 0.000 0.973 69 L CB -0.115 41.935 42.059 -0.016 0.000 1.255 69 L HN 0.222 nan 8.230 nan 0.000 0.498 70 D N -0.182 120.211 120.400 -0.012 0.000 3.041 70 D HA -0.142 4.497 4.640 -0.000 0.000 0.220 70 D C 0.626 176.921 176.300 -0.008 0.000 1.157 70 D CA 1.171 55.166 54.000 -0.009 0.000 0.876 70 D CB -1.140 39.656 40.800 -0.008 0.000 1.107 70 D HN 0.523 nan 8.370 nan 0.000 0.422 71 G N -1.072 107.723 108.800 -0.009 0.000 2.971 71 G HA2 0.671 4.631 3.960 -0.000 0.000 0.235 71 G HA3 0.671 4.631 3.960 -0.000 0.000 0.235 71 G C -0.564 174.331 174.900 -0.010 0.000 1.351 71 G CA -0.465 44.631 45.100 -0.008 0.000 1.039 71 G HN 0.027 nan 8.290 nan 0.000 0.563 72 Q N 0.158 119.951 119.800 -0.011 0.000 2.372 72 Q HA 0.372 4.712 4.340 -0.000 0.000 0.273 72 Q C -2.495 173.497 176.000 -0.014 0.000 1.078 72 Q CA -1.609 54.186 55.803 -0.014 0.000 0.806 72 Q CB 3.219 31.947 28.738 -0.017 0.000 1.332 72 Q HN 0.374 nan 8.270 nan 0.000 0.435 73 P HA 0.115 nan 4.420 nan 0.000 0.277 73 P C -0.339 176.940 177.300 -0.034 0.000 1.271 73 P CA -0.410 62.686 63.100 -0.007 0.000 0.795 73 P CB 0.668 32.372 31.700 0.007 0.000 1.101 74 V N 0.237 120.123 119.914 -0.046 0.000 2.673 74 V HA 0.225 4.345 4.120 -0.000 0.000 0.303 74 V C 1.389 177.372 176.094 -0.186 0.000 1.046 74 V CA 1.416 63.615 62.300 -0.169 0.000 1.126 74 V CB -0.101 31.568 31.823 -0.257 0.000 0.934 74 V HN 0.899 nan 8.190 nan 0.000 0.487 75 A N 2.818 125.490 122.820 -0.246 0.000 1.857 75 A HA 0.263 4.583 4.320 -0.000 0.000 0.198 75 A C 0.469 177.970 177.584 -0.138 0.000 1.775 75 A CA -0.203 51.759 52.037 -0.125 0.000 1.281 75 A CB 0.035 19.006 19.000 -0.049 0.000 1.355 75 A HN 0.668 nan 8.150 nan 0.000 0.417 76 D N 1.903 122.196 120.400 -0.178 0.000 2.401 76 D HA 0.300 4.940 4.640 -0.000 0.000 0.254 76 D C -1.754 174.455 176.300 -0.151 0.000 1.192 76 D CA -1.283 52.648 54.000 -0.116 0.000 0.885 76 D CB 1.024 41.765 40.800 -0.098 0.000 1.147 76 D HN 0.069 nan 8.370 nan 0.000 0.478 77 P HA -0.182 nan 4.420 nan 0.000 0.217 77 P C 1.021 178.399 177.300 0.130 0.000 1.148 77 P CA 1.263 64.475 63.100 0.186 0.000 0.828 77 P CB 0.252 32.062 31.700 0.182 0.000 0.783 78 A N -0.587 122.255 122.820 0.036 0.000 2.121 78 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 78 A C 1.732 179.312 177.584 -0.007 0.000 1.154 78 A CA 1.676 53.729 52.037 0.027 0.000 0.679 78 A CB -1.025 17.981 19.000 0.011 0.000 0.795 78 A HN 0.093 nan 8.150 nan 0.000 0.458 79 D N -1.738 118.601 120.400 -0.101 0.000 2.289 79 D HA -0.010 4.630 4.640 -0.000 0.000 0.207 79 D C 1.297 177.531 176.300 -0.110 0.000 0.966 79 D CA 0.672 54.588 54.000 -0.141 0.000 0.868 79 D CB -0.273 40.392 40.800 -0.225 0.000 0.943 79 D HN 0.539 nan 8.370 nan 0.000 0.514 80 Y N 0.965 121.276 120.300 0.018 0.000 2.128 80 Y HA -0.100 4.450 4.550 -0.000 0.000 0.284 80 Y C 2.290 178.200 175.900 0.017 0.000 1.154 80 Y CA 0.868 58.980 58.100 0.021 0.000 1.149 80 Y CB -0.597 37.880 38.460 0.029 0.000 0.976 80 Y HN -0.034 nan 8.280 nan 0.000 0.505 81 L N -0.664 120.663 121.223 0.174 0.000 2.465 81 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 81 L C 1.886 178.792 176.870 0.060 0.000 1.145 81 L CA 0.927 55.826 54.840 0.099 0.000 0.834 81 L CB -0.301 41.804 42.059 0.076 0.000 0.944 81 L HN 0.089 nan 8.230 nan 0.000 0.451 82 K N -0.821 119.606 120.400 0.045 0.000 2.243 82 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 82 K C 1.798 178.410 176.600 0.020 0.000 1.051 82 K CA 0.566 56.866 56.287 0.021 0.000 0.970 82 K CB 0.226 32.727 32.500 0.002 0.000 0.755 82 K HN 0.064 nan 8.250 nan 0.000 0.465 83 V N -0.378 119.554 119.914 0.031 0.000 3.212 83 V HA 0.347 4.467 4.120 -0.000 0.000 0.244 83 V C 0.201 176.324 176.094 0.048 0.000 1.151 83 V CA 0.147 62.465 62.300 0.030 0.000 1.119 83 V CB 0.273 32.107 31.823 0.017 0.000 0.838 83 V HN 0.160 nan 8.190 nan 0.000 0.470 84 A N 0.533 123.396 122.820 0.072 0.000 2.498 84 A HA 0.382 4.702 4.320 -0.000 0.000 0.239 84 A C 1.278 178.884 177.584 0.035 0.000 1.068 84 A CA 0.717 52.794 52.037 0.065 0.000 0.766 84 A CB 0.261 19.308 19.000 0.080 0.000 1.003 84 A HN 0.699 nan 8.150 nan 0.000 0.497 85 T N -0.537 114.031 114.554 0.022 0.000 2.990 85 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 85 T C 0.704 175.405 174.700 0.002 0.000 1.041 85 T CA 0.556 62.661 62.100 0.009 0.000 1.010 85 T CB -1.173 67.696 68.868 0.001 0.000 1.003 85 T HN 1.278 nan 8.240 nan 0.000 0.499 86 V N 1.639 121.552 119.914 -0.002 0.000 2.963 86 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 86 V C 0.129 176.217 176.094 -0.011 0.000 1.077 86 V CA -0.615 61.676 62.300 -0.014 0.000 1.124 86 V CB 0.034 31.840 31.823 -0.029 0.000 0.987 86 V HN 0.269 nan 8.190 nan 0.000 0.487 87 T N 6.824 121.368 114.554 -0.016 0.000 2.752 87 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 87 T C -2.202 172.484 174.700 -0.022 0.000 0.923 87 T CA -0.332 61.762 62.100 -0.011 0.000 1.112 87 T CB 0.427 69.291 68.868 -0.005 0.000 0.884 87 T HN 0.833 nan 8.240 nan 0.000 0.525 88 P HA 0.137 nan 4.420 nan 0.000 0.271 88 P C -0.014 177.268 177.300 -0.029 0.000 1.216 88 P CA -0.330 62.750 63.100 -0.033 0.000 0.771 88 P CB 0.660 32.352 31.700 -0.014 0.000 0.864 89 S N 2.152 117.818 115.700 -0.056 0.000 2.549 89 S HA 0.253 4.723 4.470 -0.000 0.000 0.283 89 S C 0.102 174.698 174.600 -0.006 0.000 1.320 89 S CA 0.061 58.248 58.200 -0.022 0.000 1.058 89 S CB -0.382 62.790 63.200 -0.046 0.000 0.882 89 S HN 0.498 nan 8.310 nan 0.000 0.498 90 S N 3.026 118.735 115.700 0.016 0.000 2.614 90 S HA 0.714 5.184 4.470 -0.000 0.000 0.288 90 S C -0.066 174.550 174.600 0.027 0.000 1.137 90 S CA 0.426 58.636 58.200 0.017 0.000 0.992 90 S CB 0.467 63.675 63.200 0.014 0.000 1.026 90 S HN 1.744 nan 8.310 nan 0.000 0.486 91 G N 3.784 112.600 108.800 0.027 0.000 2.796 91 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.571 91 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.571 91 G C -1.178 173.747 174.900 0.041 0.000 1.370 91 G CA -0.809 44.309 45.100 0.029 0.000 0.856 91 G HN 0.782 nan 8.290 nan 0.000 0.538 92 Q N -0.710 119.111 119.800 0.036 0.000 2.313 92 Q HA 0.529 4.869 4.340 -0.000 0.000 0.266 92 Q C -0.141 175.895 176.000 0.059 0.000 0.989 92 Q CA -0.029 55.801 55.803 0.044 0.000 0.890 92 Q CB 1.473 30.223 28.738 0.020 0.000 1.200 92 Q HN 0.428 nan 8.270 nan 0.000 0.396 93 L N 1.748 123.026 121.223 0.092 0.000 2.370 93 L HA 0.364 4.704 4.340 -0.000 0.000 0.266 93 L C 0.478 177.452 176.870 0.172 0.000 1.002 93 L CA -0.461 54.438 54.840 0.098 0.000 0.818 93 L CB 1.864 43.969 42.059 0.077 0.000 1.325 93 L HN 0.715 nan 8.230 nan 0.000 0.418 94 T N -1.081 113.565 114.554 0.154 0.000 2.813 94 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 94 T C 1.401 176.146 174.700 0.074 0.000 1.036 94 T CA -0.532 61.700 62.100 0.219 0.000 1.044 94 T CB 0.713 69.669 68.868 0.146 0.000 0.993 94 T HN 0.242 nan 8.240 nan 0.000 0.535 95 V N 1.543 121.413 119.914 -0.072 0.000 2.287 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 95 V C 2.861 178.907 176.094 -0.080 0.000 1.053 95 V CA 2.330 64.549 62.300 -0.136 0.000 1.027 95 V CB -1.042 30.618 31.823 -0.272 0.000 0.646 95 V HN 1.042 nan 8.190 nan 0.000 0.447 96 K N -0.152 120.219 120.400 -0.048 0.000 2.044 96 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 96 K C 2.262 178.837 176.600 -0.042 0.000 1.049 96 K CA 2.083 58.357 56.287 -0.022 0.000 0.927 96 K CB -0.200 32.303 32.500 0.005 0.000 0.713 96 K HN 0.539 nan 8.250 nan 0.000 0.443 97 Q N -0.154 119.623 119.800 -0.038 0.000 2.124 97 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 97 Q C 2.221 178.136 176.000 -0.142 0.000 0.977 97 Q CA 1.916 57.688 55.803 -0.051 0.000 0.850 97 Q CB -0.088 28.644 28.738 -0.010 0.000 0.901 97 Q HN 0.413 nan 8.270 nan 0.000 0.429 98 M N 0.016 119.471 119.600 -0.241 0.000 2.080 98 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 98 M C 2.123 178.021 176.300 -0.669 0.000 1.068 98 M CA 1.528 56.439 55.300 -0.648 0.000 1.109 98 M CB -0.333 31.784 32.600 -0.805 0.000 1.342 98 M HN 0.222 nan 8.290 nan 0.000 0.405 99 I N -0.116 120.267 120.570 -0.313 0.000 2.252 99 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 99 I C 2.212 178.281 176.117 -0.079 0.000 1.102 99 I CA 1.404 62.621 61.300 -0.138 0.000 1.385 99 I CB -0.467 37.513 38.000 -0.034 0.000 1.064 99 I HN 0.339 nan 8.210 nan 0.000 0.414 100 E N 0.567 120.727 120.200 -0.067 0.000 2.085 100 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 100 E C 2.080 178.664 176.600 -0.028 0.000 0.994 100 E CA 1.495 57.883 56.400 -0.021 0.000 0.801 100 E CB -0.121 29.571 29.700 -0.013 0.000 0.743 100 E HN 0.467 nan 8.360 nan 0.000 0.453 101 E N 0.583 120.734 120.200 -0.081 0.000 2.051 101 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 101 E C 2.071 178.647 176.600 -0.040 0.000 0.991 101 E CA 1.012 57.380 56.400 -0.053 0.000 0.799 101 E CB -0.083 29.587 29.700 -0.050 0.000 0.748 101 E HN 0.224 nan 8.360 nan 0.000 0.449 102 A N 1.103 123.861 122.820 -0.103 0.000 1.883 102 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 102 A C 2.186 179.851 177.584 0.135 0.000 1.186 102 A CA 1.608 53.622 52.037 -0.039 0.000 0.624 102 A CB -0.736 18.223 19.000 -0.068 0.000 0.822 102 A HN 0.360 nan 8.150 nan 0.000 0.444 103 I N -0.290 120.374 120.570 0.157 0.000 2.163 103 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 103 I C 3.001 179.217 176.117 0.165 0.000 1.085 103 I CA 1.159 62.586 61.300 0.213 0.000 1.347 103 I CB -0.375 37.714 38.000 0.149 0.000 1.044 103 I HN 0.369 nan 8.210 nan 0.000 0.408 104 A N 0.771 123.644 122.820 0.088 0.000 1.883 104 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 104 A C 2.053 179.667 177.584 0.050 0.000 1.186 104 A CA 2.384 54.457 52.037 0.060 0.000 0.624 104 A CB -1.122 17.897 19.000 0.031 0.000 0.822 104 A HN 0.518 nan 8.150 nan 0.000 0.444 105 N N -1.600 117.112 118.700 0.019 0.000 2.120 105 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 105 N C 1.682 177.183 175.510 -0.015 0.000 1.024 105 N CA 1.322 54.353 53.050 -0.031 0.000 0.852 105 N CB -0.310 38.117 38.487 -0.100 0.000 1.003 105 N HN 0.713 nan 8.380 nan 0.000 0.424 106 H N 0.679 119.814 119.070 0.108 0.000 2.352 106 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 106 H C 1.785 177.162 175.328 0.081 0.000 1.097 106 H CA 1.267 57.412 56.048 0.161 0.000 1.311 106 H CB 0.169 30.097 29.762 0.276 0.000 1.377 106 H HN 0.306 nan 8.280 nan 0.000 0.504 107 E N 0.008 120.326 120.200 0.197 0.000 2.110 107 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 107 E C 2.045 178.680 176.600 0.058 0.000 0.988 107 E CA 0.758 57.228 56.400 0.118 0.000 0.804 107 E CB -0.048 29.709 29.700 0.095 0.000 0.745 107 E HN 0.249 nan 8.360 nan 0.000 0.458 108 L N 1.242 122.486 121.223 0.034 0.000 2.017 108 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 108 L C 2.065 178.918 176.870 -0.028 0.000 1.073 108 L CA 1.542 56.383 54.840 0.000 0.000 0.745 108 L CB -0.322 41.733 42.059 -0.008 0.000 0.894 108 L HN 0.092 nan 8.230 nan 0.000 0.432 109 I N -0.887 119.644 120.570 -0.065 0.000 2.226 109 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 109 I C 2.413 178.454 176.117 -0.125 0.000 1.100 109 I CA 1.563 62.765 61.300 -0.165 0.000 1.374 109 I CB -0.299 37.461 38.000 -0.399 0.000 1.057 109 I HN 0.242 nan 8.210 nan 0.000 0.413 110 I N 0.277 120.828 120.570 -0.032 0.000 2.163 110 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 110 I C 2.570 178.787 176.117 0.168 0.000 1.085 110 I CA 1.696 63.058 61.300 0.104 0.000 1.347 110 I CB -0.597 37.498 38.000 0.157 0.000 1.044 110 I HN 0.233 nan 8.210 nan 0.000 0.408 111 T N 0.100 114.692 114.554 0.063 0.000 2.684 111 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 111 T C 1.764 176.477 174.700 0.023 0.000 1.036 111 T CA 1.560 63.678 62.100 0.031 0.000 1.148 111 T CB -0.301 68.564 68.868 -0.004 0.000 0.863 111 T HN 0.423 nan 8.240 nan 0.000 0.436 112 E N 0.650 120.833 120.200 -0.028 0.000 2.077 112 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 112 E C 2.289 178.784 176.600 -0.175 0.000 0.989 112 E CA 1.021 57.367 56.400 -0.089 0.000 0.800 112 E CB -0.223 29.418 29.700 -0.099 0.000 0.746 112 E HN 0.482 nan 8.360 nan 0.000 0.452 113 M N -0.173 119.323 119.600 -0.173 0.000 2.175 113 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 113 M C 1.974 178.120 176.300 -0.257 0.000 1.063 113 M CA 1.376 56.488 55.300 -0.314 0.000 1.119 113 M CB -0.335 32.171 32.600 -0.156 0.000 1.377 113 M HN 0.182 nan 8.290 nan 0.000 0.415 114 H N -0.023 118.979 119.070 -0.113 0.000 2.321 114 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 114 H C 2.310 177.589 175.328 -0.081 0.000 1.087 114 H CA 1.434 57.443 56.048 -0.064 0.000 1.319 114 H CB -0.056 29.686 29.762 -0.033 0.000 1.379 114 H HN 0.308 nan 8.280 nan 0.000 0.501 115 Q N 0.452 120.263 119.800 0.018 0.000 2.050 115 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 115 Q C 1.524 177.471 176.000 -0.088 0.000 0.980 115 Q CA 1.396 57.181 55.803 -0.030 0.000 0.840 115 Q CB -0.153 28.560 28.738 -0.041 0.000 0.898 115 Q HN 0.596 nan 8.270 nan 0.000 0.424 116 D N 0.460 120.725 120.400 -0.224 0.000 2.183 116 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 116 D C 1.754 177.964 176.300 -0.150 0.000 0.969 116 D CA 1.150 54.956 54.000 -0.322 0.000 0.842 116 D CB -0.125 40.175 40.800 -0.833 0.000 0.957 116 D HN 0.222 nan 8.370 nan 0.000 0.484 117 A N 0.880 123.629 122.820 -0.120 0.000 1.902 117 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 117 A C 2.142 179.763 177.584 0.061 0.000 1.181 117 A CA 1.725 53.818 52.037 0.092 0.000 0.623 117 A CB -0.422 18.601 19.000 0.039 0.000 0.818 117 A HN 0.115 nan 8.150 nan 0.000 0.443 118 E N 0.318 120.532 120.200 0.023 0.000 2.106 118 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 118 E C 1.677 178.295 176.600 0.030 0.000 0.984 118 E CA 1.262 57.679 56.400 0.028 0.000 0.806 118 E CB -0.413 29.302 29.700 0.025 0.000 0.750 118 E HN 0.640 nan 8.360 nan 0.000 0.458 119 I N 0.419 121.003 120.570 0.024 0.000 2.163 119 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 119 I C 2.395 178.542 176.117 0.051 0.000 1.085 119 I CA 1.222 62.540 61.300 0.031 0.000 1.347 119 I CB -0.480 37.534 38.000 0.023 0.000 1.044 119 I HN 0.192 nan 8.210 nan 0.000 0.408 120 A N 0.213 123.085 122.820 0.086 0.000 1.883 120 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 120 A C 2.396 180.013 177.584 0.054 0.000 1.186 120 A CA 2.590 54.681 52.037 0.089 0.000 0.624 120 A CB -1.177 17.909 19.000 0.144 0.000 0.822 120 A HN 0.395 nan 8.150 nan 0.000 0.444 121 T N -0.029 114.556 114.554 0.051 0.000 2.746 121 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 121 T C 1.734 176.450 174.700 0.026 0.000 1.039 121 T CA 1.700 63.820 62.100 0.034 0.000 1.142 121 T CB -0.289 68.599 68.868 0.033 0.000 0.866 121 T HN 0.665 nan 8.240 nan 0.000 0.444 122 E N 0.924 121.140 120.200 0.026 0.000 2.204 122 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 122 E C 2.253 178.864 176.600 0.018 0.000 0.989 122 E CA 0.818 57.230 56.400 0.020 0.000 0.824 122 E CB -0.121 29.590 29.700 0.018 0.000 0.756 122 E HN 0.449 nan 8.360 nan 0.000 0.477 123 A N 0.324 123.158 122.820 0.022 0.000 2.206 123 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 123 A C 1.805 179.398 177.584 0.015 0.000 1.158 123 A CA 0.865 52.914 52.037 0.019 0.000 0.761 123 A CB -0.376 18.638 19.000 0.023 0.000 0.801 123 A HN 0.338 nan 8.150 nan 0.000 0.473 124 G N -0.395 108.414 108.800 0.015 0.000 2.148 124 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 124 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 124 G C 0.091 174.996 174.900 0.008 0.000 0.981 124 G CA 0.416 45.522 45.100 0.010 0.000 0.670 124 G HN 0.556 nan 8.290 nan 0.000 0.528 125 D N 1.065 121.472 120.400 0.012 0.000 2.558 125 D HA 0.303 4.943 4.640 -0.000 0.000 0.221 125 D C 2.197 178.499 176.300 0.003 0.000 1.143 125 D CA -0.127 53.877 54.000 0.006 0.000 1.010 125 D CB -0.677 40.130 40.800 0.010 0.000 1.068 125 D HN 0.564 nan 8.370 nan 0.000 0.511 126 I N -0.337 120.232 120.570 -0.002 0.000 2.361 126 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 126 I C 1.911 178.018 176.117 -0.016 0.000 1.133 126 I CA 0.969 62.267 61.300 -0.003 0.000 1.413 126 I CB -0.376 37.622 38.000 -0.003 0.000 1.073 126 I HN 0.200 nan 8.210 nan 0.000 0.424 127 G N 1.233 110.016 108.800 -0.028 0.000 2.421 127 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 127 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 127 G C 1.565 176.416 174.900 -0.082 0.000 1.171 127 G CA 1.452 46.523 45.100 -0.049 0.000 0.775 127 G HN 0.418 nan 8.290 nan 0.000 0.543 128 T N 1.654 116.154 114.554 -0.090 0.000 2.777 128 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 128 T C 2.817 177.432 174.700 -0.140 0.000 1.040 128 T CA 1.394 63.388 62.100 -0.177 0.000 1.141 128 T CB -0.355 68.436 68.868 -0.127 0.000 0.868 128 T HN 0.366 nan 8.240 nan 0.000 0.444 129 A N 1.688 124.509 122.820 0.002 0.000 1.908 129 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 129 A C 2.078 179.685 177.584 0.038 0.000 1.181 129 A CA 2.238 54.322 52.037 0.079 0.000 0.627 129 A CB -0.935 18.099 19.000 0.057 0.000 0.818 129 A HN 0.555 nan 8.150 nan 0.000 0.445 130 D N -0.893 119.500 120.400 -0.013 0.000 2.117 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 130 D C 1.779 178.055 176.300 -0.041 0.000 0.987 130 D CA 1.306 55.293 54.000 -0.021 0.000 0.829 130 D CB -0.161 40.621 40.800 -0.029 0.000 0.961 130 D HN 0.246 nan 8.370 nan 0.000 0.460 131 L N -0.226 120.932 121.223 -0.108 0.000 1.989 131 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 131 L C 1.933 178.749 176.870 -0.089 0.000 1.071 131 L CA 1.785 56.533 54.840 -0.154 0.000 0.749 131 L CB -1.120 40.764 42.059 -0.292 0.000 0.890 131 L HN 0.272 nan 8.230 nan 0.000 0.431 132 Y N -0.741 119.544 120.300 -0.025 0.000 2.224 132 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 132 Y C 2.472 178.333 175.900 -0.064 0.000 1.146 132 Y CA 1.365 59.443 58.100 -0.036 0.000 1.182 132 Y CB -0.617 37.815 38.460 -0.048 0.000 0.983 132 Y HN 0.227 nan 8.280 nan 0.000 0.524 133 T N -0.209 114.396 114.554 0.085 0.000 2.788 133 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 133 T C 1.847 176.550 174.700 0.004 0.000 1.044 133 T CA 1.481 63.583 62.100 0.003 0.000 1.139 133 T CB -0.216 68.651 68.868 -0.001 0.000 0.867 133 T HN 0.314 nan 8.240 nan 0.000 0.454 134 R N 0.590 121.097 120.500 0.011 0.000 2.062 134 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 134 R C 2.365 178.676 176.300 0.019 0.000 1.128 134 R CA 0.969 57.071 56.100 0.005 0.000 0.960 134 R CB -0.364 29.930 30.300 -0.010 0.000 0.855 134 R HN 0.323 nan 8.270 nan 0.000 0.432 135 L N 0.404 121.656 121.223 0.049 0.000 2.083 135 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 135 L C 2.506 179.468 176.870 0.154 0.000 1.083 135 L CA 0.843 55.737 54.840 0.090 0.000 0.752 135 L CB -0.479 41.669 42.059 0.147 0.000 0.899 135 L HN 0.172 nan 8.230 nan 0.000 0.433 136 V N -0.067 119.930 119.914 0.140 0.000 2.594 136 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 136 V C 2.393 178.562 176.094 0.124 0.000 1.069 136 V CA 1.759 64.148 62.300 0.148 0.000 1.082 136 V CB -0.179 31.638 31.823 -0.010 0.000 0.680 136 V HN 0.552 nan 8.190 nan 0.000 0.469 137 Q N -1.042 118.792 119.800 0.057 0.000 2.119 137 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 137 Q C 2.200 178.189 176.000 -0.019 0.000 0.972 137 Q CA 2.017 57.841 55.803 0.035 0.000 0.847 137 Q CB -0.293 28.456 28.738 0.019 0.000 0.903 137 Q HN 0.615 nan 8.270 nan 0.000 0.433 138 T N -0.181 114.314 114.554 -0.098 0.000 2.777 138 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 138 T C 1.300 175.658 174.700 -0.570 0.000 1.040 138 T CA 1.484 63.386 62.100 -0.331 0.000 1.141 138 T CB -0.285 68.367 68.868 -0.361 0.000 0.868 138 T HN 0.402 nan 8.240 nan 0.000 0.444 139 H N 1.037 119.975 119.070 -0.221 0.000 2.352 139 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 139 H C 2.631 177.914 175.328 -0.075 0.000 1.097 139 H CA 1.452 57.445 56.048 -0.092 0.000 1.311 139 H CB -0.019 29.837 29.762 0.157 0.000 1.377 139 H HN 0.398 nan 8.280 nan 0.000 0.504 140 Q N 0.255 120.127 119.800 0.120 0.000 2.119 140 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 140 Q C 2.218 178.333 176.000 0.191 0.000 0.972 140 Q CA 1.180 57.072 55.803 0.148 0.000 0.847 140 Q CB 0.064 28.886 28.738 0.139 0.000 0.903 140 Q HN 0.373 nan 8.270 nan 0.000 0.433 141 K N 0.317 120.801 120.400 0.140 0.000 2.026 141 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 141 K C 1.732 178.521 176.600 0.315 0.000 1.048 141 K CA 1.560 58.033 56.287 0.309 0.000 0.929 141 K CB -0.109 32.488 32.500 0.161 0.000 0.713 141 K HN 0.417 nan 8.250 nan 0.000 0.439 142 H N -0.533 118.505 119.070 -0.054 0.000 2.319 142 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 142 H C 2.448 177.729 175.328 -0.078 0.000 1.092 142 H CA 1.402 57.334 56.048 -0.193 0.000 1.302 142 H CB -0.005 29.470 29.762 -0.478 0.000 1.373 142 H HN 0.224 nan 8.280 nan 0.000 0.497 143 R N 0.645 121.170 120.500 0.043 0.000 2.083 143 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 143 R C 2.302 178.776 176.300 0.290 0.000 1.137 143 R CA 1.861 58.057 56.100 0.160 0.000 0.951 143 R CB -0.441 29.968 30.300 0.181 0.000 0.851 143 R HN 0.433 nan 8.270 nan 0.000 0.434 144 W N 0.952 122.357 121.300 0.175 0.000 2.333 144 W HA -0.185 4.475 4.660 -0.000 0.000 0.316 144 W C 1.561 178.214 176.519 0.223 0.000 1.215 144 W CA 1.251 58.700 57.345 0.174 0.000 1.278 144 W CB -0.953 28.602 29.460 0.159 0.000 1.154 144 W HN 0.044 nan 8.180 nan 0.000 0.486 145 F N 0.538 120.285 119.950 -0.338 0.000 2.065 145 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 145 F C 2.369 178.159 175.800 -0.016 0.000 1.112 145 F CA 1.903 59.664 58.000 -0.398 0.000 1.212 145 F CB -1.394 37.469 39.000 -0.228 0.000 0.975 145 F HN -0.157 nan 8.300 nan 0.000 0.476 146 L N 0.115 121.503 121.223 0.274 0.000 2.017 146 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 146 L C 2.232 179.239 176.870 0.229 0.000 1.073 146 L CA 1.744 56.732 54.840 0.247 0.000 0.745 146 L CB -1.391 40.798 42.059 0.218 0.000 0.894 146 L HN 0.138 nan 8.230 nan 0.000 0.432 147 K N -0.646 119.865 120.400 0.185 0.000 2.103 147 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 147 K C 1.901 178.568 176.600 0.111 0.000 1.048 147 K CA 1.010 57.389 56.287 0.154 0.000 0.930 147 K CB 0.007 32.615 32.500 0.180 0.000 0.716 147 K HN 0.250 nan 8.250 nan 0.000 0.444 148 E N 0.313 120.536 120.200 0.039 0.000 2.118 148 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 148 E C 1.842 178.373 176.600 -0.116 0.000 0.992 148 E CA 1.209 57.554 56.400 -0.092 0.000 0.804 148 E CB -0.290 29.215 29.700 -0.326 0.000 0.741 148 E HN 0.302 nan 8.360 nan 0.000 0.458 149 F N 0.124 120.018 119.950 -0.093 0.000 2.333 149 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 149 F C 1.959 177.735 175.800 -0.041 0.000 1.083 149 F CA 0.522 58.477 58.000 -0.074 0.000 1.395 149 F CB 0.013 38.969 39.000 -0.073 0.000 1.056 149 F HN 0.035 nan 8.300 nan 0.000 0.529 150 L N -0.763 120.542 121.223 0.138 0.000 2.529 150 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 150 L C 1.331 178.228 176.870 0.044 0.000 1.113 150 L CA -0.111 54.780 54.840 0.085 0.000 0.861 150 L CB -1.503 40.606 42.059 0.084 0.000 1.012 150 L HN -0.077 nan 8.230 nan 0.000 0.461 151 A N 0.681 123.513 122.820 0.020 0.000 2.445 151 A HA 0.421 4.741 4.320 -0.000 0.000 0.242 151 A C 0.536 178.115 177.584 -0.009 0.000 1.075 151 A CA -0.182 51.857 52.037 0.002 0.000 0.777 151 A CB 0.208 19.200 19.000 -0.014 0.000 1.013 151 A HN 0.258 nan 8.150 nan 0.000 0.493 152 K N 0.487 120.884 120.400 -0.005 0.000 2.331 152 K HA 0.717 5.037 4.320 -0.000 0.000 0.238 152 K C 0.471 177.063 176.600 -0.013 0.000 1.058 152 K CA -0.357 55.925 56.287 -0.008 0.000 0.871 152 K CB 0.856 33.357 32.500 0.001 0.000 1.292 152 K HN 1.883 nan 8.250 nan 0.000 0.470 153 G N 1.498 110.290 108.800 -0.013 0.000 2.160 153 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 153 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 153 G C 0.253 175.141 174.900 -0.021 0.000 1.022 153 G CA 0.745 45.837 45.100 -0.013 0.000 0.741 153 G HN 0.876 nan 8.290 nan 0.000 0.508 154 D N -1.040 119.342 120.400 -0.030 0.000 2.312 154 D HA 0.303 4.943 4.640 -0.000 0.000 0.211 154 D C 2.060 178.341 176.300 -0.031 0.000 0.964 154 D CA 1.356 55.333 54.000 -0.039 0.000 0.877 154 D CB -0.476 40.288 40.800 -0.060 0.000 0.924 154 D HN 1.615 nan 8.370 nan 0.000 0.515 155 G N -0.462 108.324 108.800 -0.023 0.000 2.176 155 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 155 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 155 G C 0.835 175.724 174.900 -0.018 0.000 0.979 155 G CA 0.593 45.683 45.100 -0.018 0.000 0.641 155 G HN 0.428 nan 8.290 nan 0.000 0.530 156 L N -0.741 120.469 121.223 -0.022 0.000 2.515 156 L HA 0.341 4.681 4.340 -0.000 0.000 0.202 156 L C 2.325 179.186 176.870 -0.015 0.000 1.056 156 L CA 1.130 55.958 54.840 -0.020 0.000 0.847 156 L CB 0.262 42.305 42.059 -0.027 0.000 1.131 156 L HN 0.529 nan 8.230 nan 0.000 0.484 157 V N -4.885 115.018 119.914 -0.018 0.000 3.382 157 V HA 0.395 4.515 4.120 -0.000 0.000 0.296 157 V C 0.319 176.409 176.094 -0.008 0.000 1.529 157 V CA 0.224 62.518 62.300 -0.010 0.000 1.048 157 V CB 0.152 31.969 31.823 -0.010 0.000 0.878 157 V HN 0.313 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.692 115.700 -0.013 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 158 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517