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 1uwa_1_P DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 3.070 122.709 119.600 0.064 0.000 2.478 2 M HA 0.620 5.100 4.480 0.000 0.000 0.327 2 M C -0.516 175.849 176.300 0.108 0.000 1.187 2 M CA -0.795 54.552 55.300 0.078 0.000 1.022 2 M CB 1.677 34.331 32.600 0.091 0.000 1.629 2 M HN 0.372 nan 8.290 nan 0.000 0.461 3 V N 1.918 121.892 119.914 0.099 0.000 2.384 3 V HA 0.274 4.394 4.120 0.000 0.000 0.287 3 V C -0.480 175.714 176.094 0.166 0.000 1.020 3 V CA -0.890 61.484 62.300 0.123 0.000 0.850 3 V CB 1.741 33.606 31.823 0.070 0.000 0.987 3 V HN 0.800 nan 8.190 nan 0.000 0.436 4 W N 4.301 125.614 121.300 0.022 0.000 2.368 4 W HA 0.132 4.792 4.660 0.000 0.000 0.316 4 W C 0.518 177.048 176.519 0.019 0.000 1.375 4 W CA 0.202 57.564 57.345 0.029 0.000 1.261 4 W CB 1.153 30.640 29.460 0.045 0.000 1.298 4 W HN 0.595 nan 8.180 nan 0.000 0.539 5 T N 7.864 122.244 114.554 -0.289 0.000 2.851 5 T HA 0.136 4.486 4.350 0.000 0.000 0.298 5 T C -0.989 173.643 174.700 -0.113 0.000 0.977 5 T CA -1.359 60.635 62.100 -0.177 0.000 1.126 5 T CB 1.340 70.077 68.868 -0.217 0.000 0.916 5 T HN 0.381 nan 8.240 nan 0.000 0.529 6 P HA 0.150 nan 4.420 nan 0.000 0.251 6 P C -0.146 177.142 177.300 -0.020 0.000 1.223 6 P CA 0.058 63.169 63.100 0.019 0.000 0.796 6 P CB 0.212 31.933 31.700 0.036 0.000 1.068 7 V N 1.395 121.277 119.914 -0.053 0.000 2.407 7 V HA 0.196 4.316 4.120 0.000 0.000 0.278 7 V C 0.438 176.490 176.094 -0.070 0.000 1.037 7 V CA -0.568 61.700 62.300 -0.054 0.000 0.900 7 V CB -0.415 31.375 31.823 -0.055 0.000 0.983 7 V HN 0.157 nan 8.190 nan 0.000 0.459 8 N N 3.617 122.288 118.700 -0.048 0.000 2.705 8 N HA -0.240 4.501 4.740 0.000 0.000 0.255 8 N C 0.347 175.838 175.510 -0.032 0.000 1.008 8 N CA 0.906 53.934 53.050 -0.035 0.000 0.742 8 N CB -0.834 37.617 38.487 -0.060 0.000 0.906 8 N HN 0.883 nan 8.380 nan 0.000 0.541 9 N N 0.057 118.745 118.700 -0.020 0.000 2.553 9 N HA 0.036 4.776 4.740 0.000 0.000 0.298 9 N C -0.760 174.781 175.510 0.052 0.000 1.596 9 N CA -0.413 52.626 53.050 -0.018 0.000 0.910 9 N CB 0.365 38.777 38.487 -0.126 0.000 1.336 9 N HN 0.146 nan 8.380 nan 0.000 0.497 10 K N 0.764 121.214 120.400 0.083 0.000 2.319 10 K HA 0.171 4.491 4.320 0.000 0.000 0.265 10 K C 0.185 176.906 176.600 0.201 0.000 1.000 10 K CA 0.226 56.550 56.287 0.061 0.000 0.943 10 K CB 0.885 33.318 32.500 -0.112 0.000 0.950 10 K HN 0.185 nan 8.250 nan 0.000 0.485 11 M N 0.985 120.687 119.600 0.169 0.000 2.796 11 M HA 0.370 4.850 4.480 0.000 0.000 0.303 11 M C -0.408 176.020 176.300 0.213 0.000 1.240 11 M CA -0.555 54.868 55.300 0.205 0.000 0.831 11 M CB 0.870 33.561 32.600 0.151 0.000 1.750 11 M HN 0.517 nan 8.290 nan 0.000 0.484 12 F N 0.745 120.793 119.950 0.163 0.000 2.677 12 F HA 0.223 4.750 4.527 0.000 0.000 0.388 12 F C 0.342 176.178 175.800 0.060 0.000 1.400 12 F CA 0.033 58.097 58.000 0.107 0.000 1.162 12 F CB 0.470 39.518 39.000 0.081 0.000 1.135 12 F HN 0.548 nan 8.300 nan 0.000 0.516 13 E N -1.032 119.253 120.200 0.142 0.000 3.295 13 E HA -0.249 4.101 4.350 0.000 0.000 0.276 13 E C 0.028 176.686 176.600 0.097 0.000 1.444 13 E CA 1.147 57.590 56.400 0.073 0.000 1.960 13 E CB -1.108 28.574 29.700 -0.031 0.000 1.995 13 E HN 0.163 nan 8.360 nan 0.000 0.507 14 T N 1.054 115.587 114.554 -0.035 0.000 2.871 14 T HA 0.216 4.566 4.350 0.000 0.000 0.296 14 T C 0.949 175.574 174.700 -0.124 0.000 0.998 14 T CA 1.295 63.258 62.100 -0.229 0.000 1.162 14 T CB -0.572 68.018 68.868 -0.463 0.000 0.947 14 T HN 0.443 nan 8.240 nan 0.000 0.536 15 F N 0.061 120.082 119.950 0.117 0.000 2.517 15 F HA -0.320 4.207 4.527 0.000 0.000 0.434 15 F C 2.074 177.961 175.800 0.143 0.000 0.564 15 F CA 0.473 58.524 58.000 0.085 0.000 1.414 15 F CB -2.090 36.892 39.000 -0.030 0.000 2.009 15 F HN 0.663 nan 8.300 nan 0.000 0.274 16 S N -0.668 115.246 115.700 0.357 0.000 2.507 16 S HA -0.123 4.347 4.470 0.000 0.000 0.235 16 S C 0.940 175.669 174.600 0.216 0.000 0.988 16 S CA 1.198 59.567 58.200 0.280 0.000 0.944 16 S CB -0.446 62.918 63.200 0.274 0.000 0.762 16 S HN 0.536 nan 8.310 nan 0.000 0.526 17 Y N 1.341 121.763 120.300 0.203 0.000 2.466 17 Y HA 0.496 5.046 4.550 0.000 0.000 0.272 17 Y C 0.833 176.839 175.900 0.177 0.000 1.169 17 Y CA -0.560 57.664 58.100 0.207 0.000 1.285 17 Y CB -0.060 38.502 38.460 0.169 0.000 1.078 17 Y HN 0.227 nan 8.280 nan 0.000 0.523 18 L N 0.368 121.749 121.223 0.264 0.000 2.365 18 L HA 0.420 4.760 4.340 0.000 0.000 0.267 18 L C -2.021 174.915 176.870 0.111 0.000 1.033 18 L CA -2.328 52.608 54.840 0.160 0.000 0.802 18 L CB 0.512 42.632 42.059 0.102 0.000 1.267 18 L HN -0.153 nan 8.230 nan 0.000 0.457 19 P HA 0.089 nan 4.420 nan 0.000 0.267 19 P C -2.470 174.848 177.300 0.030 0.000 1.200 19 P CA -0.697 62.434 63.100 0.052 0.000 0.772 19 P CB -0.436 31.279 31.700 0.026 0.000 0.855 20 P HA 0.011 nan 4.420 nan 0.000 0.264 20 P C -0.259 177.027 177.300 -0.024 0.000 1.183 20 P CA 0.353 63.461 63.100 0.013 0.000 0.763 20 P CB 0.228 31.941 31.700 0.022 0.000 0.807 21 L N 2.519 123.713 121.223 -0.048 0.000 2.462 21 L HA 0.087 4.427 4.340 0.000 0.000 0.272 21 L C 1.489 178.325 176.870 -0.056 0.000 1.166 21 L CA -0.122 54.660 54.840 -0.097 0.000 0.880 21 L CB -0.191 41.778 42.059 -0.150 0.000 1.142 21 L HN 0.494 nan 8.230 nan 0.000 0.473 22 T N -1.726 112.790 114.554 -0.064 0.000 2.766 22 T HA 0.029 4.379 4.350 0.000 0.000 0.295 22 T C 0.872 175.552 174.700 -0.033 0.000 1.024 22 T CA -0.758 61.318 62.100 -0.040 0.000 1.018 22 T CB 1.008 69.852 68.868 -0.041 0.000 1.002 22 T HN 0.507 nan 8.240 nan 0.000 0.532 23 D N -0.056 120.333 120.400 -0.017 0.000 2.149 23 D HA -0.105 4.535 4.640 0.000 0.000 0.198 23 D C 1.859 178.154 176.300 -0.009 0.000 0.990 23 D CA 1.361 55.357 54.000 -0.006 0.000 0.839 23 D CB -0.215 40.582 40.800 -0.004 0.000 0.948 23 D HN 0.872 nan 8.370 nan 0.000 0.460 24 E N 0.278 120.465 120.200 -0.021 0.000 2.106 24 E HA -0.176 4.174 4.350 0.000 0.000 0.192 24 E C 1.914 178.487 176.600 -0.045 0.000 0.984 24 E CA 0.772 57.156 56.400 -0.026 0.000 0.806 24 E CB 0.157 29.840 29.700 -0.029 0.000 0.750 24 E HN 0.306 nan 8.360 nan 0.000 0.458 25 Q N -0.010 119.746 119.800 -0.074 0.000 2.123 25 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 25 Q C 2.256 178.173 176.000 -0.138 0.000 0.966 25 Q CA 1.092 56.815 55.803 -0.135 0.000 0.845 25 Q CB 0.069 28.697 28.738 -0.184 0.000 0.907 25 Q HN 0.376 nan 8.270 nan 0.000 0.439 26 I N 0.577 121.107 120.570 -0.066 0.000 2.142 26 I HA -0.287 3.883 4.170 0.000 0.000 0.240 26 I C 2.442 178.609 176.117 0.083 0.000 1.078 26 I CA 1.001 62.325 61.300 0.040 0.000 1.343 26 I CB -0.474 37.599 38.000 0.121 0.000 1.046 26 I HN 0.159 nan 8.210 nan 0.000 0.405 27 A N 0.860 123.708 122.820 0.047 0.000 1.917 27 A HA -0.253 4.067 4.320 0.000 0.000 0.219 27 A C 2.527 180.143 177.584 0.053 0.000 1.182 27 A CA 2.191 54.259 52.037 0.051 0.000 0.633 27 A CB -0.908 18.108 19.000 0.027 0.000 0.819 27 A HN 0.473 nan 8.150 nan 0.000 0.448 28 A N -1.372 121.457 122.820 0.016 0.000 1.930 28 A HA -0.160 4.160 4.320 0.000 0.000 0.217 28 A C 2.113 179.735 177.584 0.063 0.000 1.175 28 A CA 1.613 53.658 52.037 0.013 0.000 0.627 28 A CB -0.417 18.555 19.000 -0.047 0.000 0.815 28 A HN 0.510 nan 8.150 nan 0.000 0.443 29 Q N -0.217 119.618 119.800 0.059 0.000 2.119 29 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 29 Q C 2.330 178.518 176.000 0.313 0.000 0.972 29 Q CA 1.540 57.453 55.803 0.183 0.000 0.847 29 Q CB -0.818 28.000 28.738 0.133 0.000 0.903 29 Q HN 0.495 nan 8.270 nan 0.000 0.433 30 V N 1.933 121.995 119.914 0.248 0.000 2.343 30 V HA -0.237 3.883 4.120 0.000 0.000 0.247 30 V C 1.752 177.941 176.094 0.157 0.000 1.051 30 V CA 1.967 64.388 62.300 0.200 0.000 1.036 30 V CB -0.592 31.317 31.823 0.145 0.000 0.654 30 V HN 0.229 nan 8.190 nan 0.000 0.451 31 D N -0.960 119.520 120.400 0.133 0.000 2.123 31 D HA -0.218 4.422 4.640 0.000 0.000 0.196 31 D C 1.942 178.317 176.300 0.125 0.000 0.992 31 D CA 1.520 55.581 54.000 0.102 0.000 0.833 31 D CB -0.312 40.538 40.800 0.082 0.000 0.954 31 D HN 0.555 nan 8.370 nan 0.000 0.455 32 Y N 1.227 121.556 120.300 0.048 0.000 2.181 32 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 32 Y C 2.224 178.134 175.900 0.016 0.000 1.146 32 Y CA 0.981 59.105 58.100 0.040 0.000 1.164 32 Y CB -0.405 38.127 38.460 0.119 0.000 0.982 32 Y HN -0.071 nan 8.280 nan 0.000 0.515 33 I N -1.358 119.312 120.570 0.166 0.000 2.127 33 I HA -0.349 3.821 4.170 0.000 0.000 0.241 33 I C 2.243 178.318 176.117 -0.070 0.000 1.075 33 I CA 1.518 62.908 61.300 0.151 0.000 1.334 33 I CB -0.664 37.483 38.000 0.245 0.000 1.040 33 I HN 0.031 nan 8.210 nan 0.000 0.405 34 V N 0.896 120.789 119.914 -0.034 0.000 2.358 34 V HA -0.260 3.860 4.120 0.000 0.000 0.246 34 V C 2.677 178.677 176.094 -0.157 0.000 1.047 34 V CA 1.903 64.166 62.300 -0.061 0.000 1.035 34 V CB -0.974 30.844 31.823 -0.007 0.000 0.658 34 V HN 0.504 nan 8.190 nan 0.000 0.452 35 A N 0.000 122.710 122.820 -0.184 0.000 2.024 35 A HA -0.208 4.112 4.320 0.000 0.000 0.220 35 A C 1.948 179.299 177.584 -0.389 0.000 1.164 35 A CA 1.867 53.770 52.037 -0.223 0.000 0.643 35 A CB -0.517 18.390 19.000 -0.156 0.000 0.806 35 A HN 0.623 nan 8.150 nan 0.000 0.451 36 N N -1.105 117.187 118.700 -0.680 0.000 2.336 36 N HA 0.110 4.850 4.740 0.000 0.000 0.189 36 N C 1.017 176.021 175.510 -0.843 0.000 1.113 36 N CA 0.848 53.277 53.050 -1.034 0.000 0.858 36 N CB 0.379 37.562 38.487 -2.173 0.000 0.970 36 N HN 0.592 nan 8.380 nan 0.000 0.471 37 G N 0.824 109.342 108.800 -0.470 0.000 2.176 37 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 37 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 37 G C -0.216 174.666 174.900 -0.031 0.000 1.024 37 G CA -0.144 44.837 45.100 -0.198 0.000 0.755 37 G HN 0.208 nan 8.290 nan 0.000 0.507 38 W N -0.627 120.668 121.300 -0.009 0.000 2.183 38 W HA 0.677 5.337 4.660 0.000 0.000 0.348 38 W C 0.776 177.315 176.519 0.034 0.000 1.257 38 W CA -1.584 55.771 57.345 0.016 0.000 1.324 38 W CB 0.236 29.685 29.460 -0.017 0.000 1.144 38 W HN 0.061 nan 8.180 nan 0.000 0.622 39 I N 4.077 124.834 120.570 0.312 0.000 2.297 39 I HA 0.148 4.318 4.170 0.000 0.000 0.291 39 I C -1.966 174.201 176.117 0.082 0.000 1.033 39 I CA -1.900 59.507 61.300 0.180 0.000 1.253 39 I CB 0.682 38.808 38.000 0.210 0.000 1.396 39 I HN -0.179 nan 8.210 nan 0.000 0.476 40 P HA 0.171 nan 4.420 nan 0.000 0.275 40 P C -0.805 176.474 177.300 -0.035 0.000 1.228 40 P CA -0.408 62.684 63.100 -0.014 0.000 0.786 40 P CB 1.035 32.749 31.700 0.024 0.000 0.927 41 C N 3.436 122.694 119.300 -0.070 0.000 3.082 41 C HA 0.591 5.051 4.460 0.000 0.000 0.324 41 C C -1.353 173.650 174.990 0.021 0.000 1.210 41 C CA -0.515 58.515 59.018 0.020 0.000 1.366 41 C CB 0.311 28.124 27.740 0.122 0.000 1.756 41 C HN 0.454 nan 8.230 nan 0.000 0.485 42 L N 3.766 125.078 121.223 0.149 0.000 2.331 42 L HA 0.708 5.048 4.340 0.000 0.000 0.275 42 L C -0.113 176.928 176.870 0.284 0.000 1.022 42 L CA -0.114 54.823 54.840 0.162 0.000 0.812 42 L CB 1.599 43.746 42.059 0.147 0.000 1.257 42 L HN 0.663 nan 8.230 nan 0.000 0.435 43 E N 1.953 122.314 120.200 0.269 0.000 2.367 43 E HA 0.653 5.003 4.350 0.000 0.000 0.273 43 E C -1.580 175.341 176.600 0.536 0.000 0.903 43 E CA -0.667 55.949 56.400 0.360 0.000 0.764 43 E CB 2.933 32.795 29.700 0.269 0.000 1.252 43 E HN 0.382 nan 8.360 nan 0.000 0.446 44 F N -0.736 119.380 119.950 0.276 0.000 2.662 44 F HA 0.913 5.440 4.527 0.000 0.000 0.312 44 F C -1.517 174.076 175.800 -0.345 0.000 1.113 44 F CA -1.039 56.960 58.000 -0.002 0.000 0.951 44 F CB 1.477 40.375 39.000 -0.169 0.000 1.344 44 F HN 0.518 nan 8.300 nan 0.000 0.462 45 A N 1.305 123.785 122.820 -0.567 0.000 2.566 45 A HA 0.554 4.874 4.320 0.000 0.000 0.297 45 A C -1.056 176.319 177.584 -0.349 0.000 1.059 45 A CA -0.707 50.888 52.037 -0.738 0.000 0.691 45 A CB 1.234 19.302 19.000 -1.553 0.000 1.282 45 A HN 1.061 nan 8.150 nan 0.000 0.401 46 E N 1.601 121.690 120.200 -0.186 0.000 2.408 46 E HA 0.454 4.804 4.350 0.000 0.000 0.259 46 E C 1.139 177.743 176.600 0.005 0.000 1.110 46 E CA -0.047 56.331 56.400 -0.036 0.000 0.929 46 E CB 0.916 30.618 29.700 0.005 0.000 0.971 46 E HN 0.962 nan 8.360 nan 0.000 0.438 47 A N 2.871 125.763 122.820 0.120 0.000 1.917 47 A HA -0.261 4.060 4.320 0.000 0.000 0.219 47 A C 1.603 179.272 177.584 0.143 0.000 1.182 47 A CA 2.036 54.222 52.037 0.249 0.000 0.633 47 A CB -0.699 18.445 19.000 0.242 0.000 0.819 47 A HN 0.769 nan 8.150 nan 0.000 0.448 48 D N -0.498 119.953 120.400 0.085 0.000 2.310 48 D HA -0.044 4.596 4.640 0.000 0.000 0.212 48 D C 1.106 177.427 176.300 0.034 0.000 0.965 48 D CA 0.858 54.901 54.000 0.071 0.000 0.879 48 D CB 0.011 40.846 40.800 0.057 0.000 0.921 48 D HN 0.426 nan 8.370 nan 0.000 0.510 49 K N -0.165 120.211 120.400 -0.040 0.000 2.414 49 K HA 0.343 4.663 4.320 0.000 0.000 0.204 49 K C 1.131 177.626 176.600 -0.174 0.000 1.026 49 K CA -0.103 56.132 56.287 -0.086 0.000 1.108 49 K CB 1.461 33.882 32.500 -0.132 0.000 0.855 49 K HN -0.051 nan 8.250 nan 0.000 0.517 50 A N 0.306 123.000 122.820 -0.209 0.000 1.911 50 A HA 0.079 4.399 4.320 0.000 0.000 0.212 50 A C 0.410 177.866 177.584 -0.214 0.000 1.189 50 A CA 0.736 52.556 52.037 -0.362 0.000 0.639 50 A CB -0.056 18.453 19.000 -0.817 0.000 0.839 50 A HN 0.180 nan 8.150 nan 0.000 0.449 51 Y N -1.366 118.924 120.300 -0.017 0.000 2.387 51 Y HA 0.460 5.010 4.550 0.000 0.000 0.330 51 Y C 0.532 176.412 175.900 -0.033 0.000 1.133 51 Y CA -1.000 57.049 58.100 -0.084 0.000 1.152 51 Y CB 1.253 39.639 38.460 -0.124 0.000 1.215 51 Y HN -0.099 nan 8.280 nan 0.000 0.466 52 V N 3.433 123.403 119.914 0.095 0.000 2.752 52 V HA 0.046 4.166 4.120 0.000 0.000 0.306 52 V C 0.171 176.312 176.094 0.079 0.000 1.099 52 V CA 0.906 63.225 62.300 0.032 0.000 1.240 52 V CB 0.093 31.833 31.823 -0.137 0.000 0.887 52 V HN 0.925 nan 8.190 nan 0.000 0.499 53 S N 3.950 119.723 115.700 0.122 0.000 2.776 53 S HA 0.529 4.999 4.470 0.000 0.000 0.292 53 S C -0.133 174.572 174.600 0.175 0.000 1.187 53 S CA -0.849 57.428 58.200 0.129 0.000 0.834 53 S CB 1.893 65.153 63.200 0.100 0.000 1.199 53 S HN 0.561 nan 8.310 nan 0.000 0.514 54 N N 0.572 119.350 118.700 0.130 0.000 2.171 54 N HA 0.078 4.818 4.740 0.000 0.000 0.212 54 N C 1.295 176.821 175.510 0.026 0.000 1.184 54 N CA 0.346 53.463 53.050 0.111 0.000 0.888 54 N CB 0.235 38.770 38.487 0.079 0.000 1.038 54 N HN 0.823 nan 8.380 nan 0.000 0.517 55 E N 0.938 121.157 120.200 0.032 0.000 2.171 55 E HA -0.118 4.232 4.350 0.000 0.000 0.197 55 E C 0.882 177.418 176.600 -0.106 0.000 0.997 55 E CA 1.171 57.559 56.400 -0.021 0.000 0.810 55 E CB -0.328 29.377 29.700 0.009 0.000 0.738 55 E HN -0.026 nan 8.360 nan 0.000 0.467 56 S N 0.980 116.611 115.700 -0.114 0.000 2.481 56 S HA 0.112 4.582 4.470 0.000 0.000 0.231 56 S C 1.940 176.000 174.600 -0.900 0.000 0.996 56 S CA 0.674 58.688 58.200 -0.309 0.000 0.942 56 S CB -0.096 63.042 63.200 -0.103 0.000 0.768 56 S HN 0.542 nan 8.310 nan 0.000 0.520 57 A N 1.221 123.504 122.820 -0.895 0.000 2.121 57 A HA 0.087 4.407 4.320 0.000 0.000 0.218 57 A C 1.859 179.064 177.584 -0.630 0.000 1.154 57 A CA 0.496 51.812 52.037 -1.202 0.000 0.679 57 A CB -0.619 18.081 19.000 -0.500 0.000 0.795 57 A HN 0.538 nan 8.150 nan 0.000 0.458 58 I N -0.733 119.606 120.570 -0.385 0.000 2.423 58 I HA -0.248 3.922 4.170 0.000 0.000 0.254 58 I C 2.113 178.138 176.117 -0.153 0.000 1.151 58 I CA 1.169 62.350 61.300 -0.197 0.000 1.421 58 I CB -0.037 37.887 38.000 -0.127 0.000 1.079 58 I HN 0.312 nan 8.210 nan 0.000 0.431 59 R N -0.436 119.931 120.500 -0.221 0.000 2.310 59 R HA 0.150 4.490 4.340 0.000 0.000 0.202 59 R C 0.174 176.592 176.300 0.197 0.000 0.933 59 R CA -0.042 56.045 56.100 -0.022 0.000 1.054 59 R CB 0.044 30.350 30.300 0.009 0.000 0.985 59 R HN 0.244 nan 8.270 nan 0.000 0.489 60 F N -0.347 119.540 119.950 -0.106 0.000 2.377 60 F HA 0.313 4.840 4.527 0.000 0.000 0.328 60 F C 1.674 177.428 175.800 -0.075 0.000 1.094 60 F CA -1.284 56.647 58.000 -0.114 0.000 1.093 60 F CB 0.997 39.901 39.000 -0.159 0.000 1.214 60 F HN 0.006 nan 8.300 nan 0.000 0.518 61 G N 0.151 109.018 108.800 0.111 0.000 2.679 61 G HA2 0.008 3.968 3.960 0.000 0.000 0.202 61 G HA3 0.008 3.968 3.960 0.000 0.000 0.202 61 G C -0.165 174.766 174.900 0.052 0.000 1.566 61 G CA -0.464 44.663 45.100 0.045 0.000 1.074 61 G HN 0.508 nan 8.290 nan 0.000 0.564 62 S N 0.533 116.239 115.700 0.010 0.000 3.697 62 S HA 0.279 4.749 4.470 0.000 0.000 0.207 62 S C 0.596 175.187 174.600 -0.015 0.000 1.459 62 S CA -0.116 58.090 58.200 0.010 0.000 1.122 62 S CB -0.036 63.164 63.200 0.002 0.000 1.311 62 S HN 0.894 nan 8.310 nan 0.000 0.487 63 V N -1.214 118.683 119.914 -0.030 0.000 3.017 63 V HA 0.281 4.401 4.120 0.000 0.000 0.354 63 V C 1.156 177.199 176.094 -0.085 0.000 1.389 63 V CA -0.055 62.175 62.300 -0.116 0.000 1.163 63 V CB -0.229 31.441 31.823 -0.254 0.000 1.178 63 V HN 0.508 nan 8.190 nan 0.000 0.547 64 S N -1.160 114.587 115.700 0.079 0.000 2.522 64 S HA 0.041 4.511 4.470 0.000 0.000 0.227 64 S C 0.899 175.526 174.600 0.045 0.000 0.986 64 S CA 0.362 58.669 58.200 0.178 0.000 0.929 64 S CB -0.904 62.401 63.200 0.176 0.000 0.769 64 S HN 0.623 nan 8.310 nan 0.000 0.529 65 C N 2.530 121.831 119.300 0.002 0.000 2.519 65 C HA 0.184 4.644 4.460 0.000 0.000 0.402 65 C C 1.403 176.361 174.990 -0.053 0.000 1.475 65 C CA -0.033 58.971 59.018 -0.025 0.000 1.504 65 C CB -2.102 25.633 27.740 -0.009 0.000 2.454 65 C HN 0.818 nan 8.230 nan 0.000 0.615 66 L N 2.342 123.486 121.223 -0.131 0.000 4.001 66 L HA -0.240 4.100 4.340 0.000 0.000 0.413 66 L C 0.006 176.737 176.870 -0.232 0.000 1.185 66 L CA 0.470 55.227 54.840 -0.139 0.000 0.963 66 L CB -1.690 40.380 42.059 0.020 0.000 1.976 66 L HN 0.826 nan 8.230 nan 0.000 0.939 67 Y N 0.270 120.293 120.300 -0.461 0.000 2.335 67 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 67 Y C -0.202 175.337 175.900 -0.603 0.000 0.987 67 Y CA -0.514 57.410 58.100 -0.294 0.000 1.140 67 Y CB 0.656 39.146 38.460 0.050 0.000 1.173 67 Y HN 0.011 nan 8.280 nan 0.000 0.486 68 Y N 3.603 123.605 120.300 -0.497 0.000 2.492 68 Y HA 0.295 4.845 4.550 0.000 0.000 0.346 68 Y C -0.334 175.286 175.900 -0.467 0.000 0.997 68 Y CA -1.481 56.440 58.100 -0.299 0.000 1.025 68 Y CB 1.274 39.650 38.460 -0.139 0.000 1.263 68 Y HN 0.544 nan 8.280 nan 0.000 0.454 69 D N 2.229 122.615 120.400 -0.024 0.000 2.344 69 D HA 0.089 4.729 4.640 0.000 0.000 0.244 69 D C -0.044 176.290 176.300 0.058 0.000 1.134 69 D CA 0.317 54.331 54.000 0.023 0.000 0.930 69 D CB 0.628 41.506 40.800 0.129 0.000 1.175 69 D HN 0.690 nan 8.370 nan 0.000 0.437 70 N N 0.348 119.100 118.700 0.086 0.000 2.850 70 N HA -0.188 4.552 4.740 0.000 0.000 0.249 70 N C 0.890 176.491 175.510 0.152 0.000 1.060 70 N CA 0.536 53.672 53.050 0.144 0.000 0.825 70 N CB -0.877 37.689 38.487 0.130 0.000 1.132 70 N HN 0.477 nan 8.380 nan 0.000 0.564 71 R N -0.616 119.889 120.500 0.007 0.000 2.062 71 R HA 0.037 4.377 4.340 0.000 0.000 0.226 71 R C 0.124 176.352 176.300 -0.119 0.000 1.125 71 R CA 0.857 56.874 56.100 -0.139 0.000 0.966 71 R CB -0.058 30.071 30.300 -0.285 0.000 0.861 71 R HN 0.173 nan 8.270 nan 0.000 0.433 72 Y N -0.094 120.243 120.300 0.060 0.000 2.526 72 Y HA -0.109 4.441 4.550 0.000 0.000 0.330 72 Y C 0.395 176.467 175.900 0.288 0.000 1.156 72 Y CA -0.129 58.028 58.100 0.095 0.000 1.419 72 Y CB 0.184 38.678 38.460 0.057 0.000 1.250 72 Y HN 0.022 nan 8.280 nan 0.000 0.540 73 W N 0.415 121.763 121.300 0.080 0.000 2.848 73 W HA 0.476 5.136 4.660 0.000 0.000 0.396 73 W C -0.362 176.062 176.519 -0.158 0.000 1.553 73 W CA -1.344 55.961 57.345 -0.067 0.000 1.488 73 W CB 0.258 29.666 29.460 -0.087 0.000 1.732 73 W HN 0.129 nan 8.180 nan 0.000 0.681 74 T N 2.353 116.781 114.554 -0.210 0.000 2.799 74 T HA 0.306 4.656 4.350 0.000 0.000 0.286 74 T C 0.061 174.552 174.700 -0.349 0.000 0.973 74 T CA -0.574 61.251 62.100 -0.459 0.000 1.035 74 T CB 0.524 68.809 68.868 -0.973 0.000 0.932 74 T HN 0.200 nan 8.240 nan 0.000 0.469 75 M N 4.297 123.857 119.600 -0.067 0.000 2.238 75 M HA 0.133 4.613 4.480 0.000 0.000 0.350 75 M C -0.315 176.180 176.300 0.326 0.000 1.321 75 M CA -0.305 55.073 55.300 0.131 0.000 1.097 75 M CB 0.426 33.088 32.600 0.103 0.000 1.713 75 M HN 0.691 nan 8.290 nan 0.000 0.455 76 W N 8.884 130.371 121.300 0.311 0.000 2.437 76 W HA 0.179 4.839 4.660 0.000 0.000 0.312 76 W C -0.106 176.529 176.519 0.192 0.000 1.242 76 W CA -0.211 57.346 57.345 0.354 0.000 1.340 76 W CB 0.382 30.020 29.460 0.296 0.000 1.327 76 W HN 0.897 nan 8.180 nan 0.000 0.476 77 K N 1.846 122.044 120.400 -0.337 0.000 1.791 77 K HA -0.304 4.016 4.320 0.000 0.000 0.140 77 K C -0.305 176.259 176.600 -0.060 0.000 1.312 77 K CA 1.384 57.494 56.287 -0.295 0.000 0.382 77 K CB -1.369 30.881 32.500 -0.417 0.000 0.635 77 K HN 0.522 nan 8.250 nan 0.000 0.838 78 L N 1.312 122.522 121.223 -0.022 0.000 2.309 78 L HA 0.492 4.832 4.340 0.000 0.000 0.261 78 L C -2.376 174.475 176.870 -0.031 0.000 1.021 78 L CA -2.348 52.506 54.840 0.024 0.000 0.823 78 L CB 1.765 43.870 42.059 0.076 0.000 1.366 78 L HN 0.344 nan 8.230 nan 0.000 0.423 79 P HA 0.086 nan 4.420 nan 0.000 0.266 79 P C -0.687 176.267 177.300 -0.576 0.000 1.195 79 P CA 0.225 63.114 63.100 -0.352 0.000 0.768 79 P CB 0.323 31.661 31.700 -0.604 0.000 0.838 80 M N 2.885 122.299 119.600 -0.309 0.000 3.422 80 M HA 0.210 4.690 4.480 0.000 0.000 0.248 80 M C -0.461 175.765 176.300 -0.123 0.000 1.433 80 M CA -0.191 55.021 55.300 -0.147 0.000 1.592 80 M CB -0.852 31.740 32.600 -0.014 0.000 1.078 80 M HN 0.172 nan 8.290 nan 0.000 0.578 81 F N 0.964 120.970 119.950 0.094 0.000 2.578 81 F HA 0.276 4.803 4.527 0.000 0.000 0.376 81 F C 1.620 177.459 175.800 0.065 0.000 1.085 81 F CA 0.947 58.995 58.000 0.081 0.000 1.260 81 F CB -0.025 39.011 39.000 0.060 0.000 1.095 81 F HN 0.797 nan 8.300 nan 0.000 0.573 82 G N 1.067 110.010 108.800 0.239 0.000 2.184 82 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 82 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 82 G C 0.274 175.233 174.900 0.100 0.000 0.975 82 G CA -0.159 45.028 45.100 0.145 0.000 0.642 82 G HN 0.964 nan 8.290 nan 0.000 0.536 83 C N 0.992 120.348 119.300 0.093 0.000 2.629 83 C HA 0.673 5.133 4.460 0.000 0.000 0.410 83 C C 1.585 176.606 174.990 0.052 0.000 1.339 83 C CA 0.143 59.200 59.018 0.066 0.000 1.810 83 C CB -0.376 27.399 27.740 0.057 0.000 2.549 83 C HN 0.499 nan 8.230 nan 0.000 0.589 84 R N 2.290 122.814 120.500 0.040 0.000 2.600 84 R HA 0.231 4.571 4.340 0.000 0.000 0.392 84 R C -0.915 175.398 176.300 0.023 0.000 1.032 84 R CA -0.162 55.952 56.100 0.025 0.000 1.139 84 R CB 0.224 30.535 30.300 0.018 0.000 1.400 84 R HN 0.715 nan 8.270 nan 0.000 0.566 85 D N 0.413 120.832 120.400 0.031 0.000 2.469 85 D HA 0.230 4.870 4.640 0.000 0.000 0.251 85 D C -2.008 174.314 176.300 0.037 0.000 1.173 85 D CA -2.472 51.547 54.000 0.031 0.000 0.882 85 D CB 2.060 42.879 40.800 0.031 0.000 1.129 85 D HN -0.221 nan 8.370 nan 0.000 0.549 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.673 178.999 177.300 0.043 0.000 1.149 86 P CA 0.847 63.974 63.100 0.044 0.000 0.817 86 P CB 0.154 31.880 31.700 0.043 0.000 0.785 87 M N -0.893 118.728 119.600 0.035 0.000 2.159 87 M HA -0.158 4.322 4.480 0.000 0.000 0.263 87 M C 2.150 178.472 176.300 0.037 0.000 1.063 87 M CA 1.606 56.926 55.300 0.032 0.000 1.110 87 M CB -1.687 30.929 32.600 0.027 0.000 1.374 87 M HN 0.103 nan 8.290 nan 0.000 0.411 88 Q N -0.304 119.521 119.800 0.042 0.000 2.124 88 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 88 Q C 2.098 178.132 176.000 0.057 0.000 0.977 88 Q CA 1.412 57.245 55.803 0.050 0.000 0.850 88 Q CB 0.133 28.902 28.738 0.052 0.000 0.901 88 Q HN 0.361 nan 8.270 nan 0.000 0.429 89 V N 0.804 120.750 119.914 0.054 0.000 2.307 89 V HA -0.270 3.850 4.120 0.000 0.000 0.245 89 V C 2.229 178.348 176.094 0.041 0.000 1.045 89 V CA 1.443 63.776 62.300 0.053 0.000 1.024 89 V CB -0.577 31.279 31.823 0.055 0.000 0.651 89 V HN 0.361 nan 8.190 nan 0.000 0.449 90 L N -0.452 120.794 121.223 0.038 0.000 2.042 90 L HA -0.210 4.130 4.340 0.000 0.000 0.210 90 L C 2.819 179.697 176.870 0.013 0.000 1.076 90 L CA 1.743 56.598 54.840 0.025 0.000 0.749 90 L CB -0.654 41.421 42.059 0.028 0.000 0.893 90 L HN 0.237 nan 8.230 nan 0.000 0.432 91 R N -0.394 120.122 120.500 0.026 0.000 2.096 91 R HA -0.136 4.204 4.340 0.000 0.000 0.235 91 R C 2.224 178.545 176.300 0.035 0.000 1.127 91 R CA 0.981 57.098 56.100 0.029 0.000 0.968 91 R CB -0.163 30.162 30.300 0.042 0.000 0.861 91 R HN 0.349 nan 8.270 nan 0.000 0.440 92 E N 0.707 120.942 120.200 0.059 0.000 2.107 92 E HA -0.108 4.242 4.350 0.000 0.000 0.191 92 E C 2.046 178.589 176.600 -0.094 0.000 0.982 92 E CA 0.792 57.246 56.400 0.090 0.000 0.809 92 E CB -0.091 29.725 29.700 0.194 0.000 0.756 92 E HN 0.370 nan 8.360 nan 0.000 0.459 93 I N 0.537 121.053 120.570 -0.091 0.000 2.163 93 I HA -0.279 3.891 4.170 0.000 0.000 0.243 93 I C 2.417 178.424 176.117 -0.184 0.000 1.085 93 I CA 0.916 62.124 61.300 -0.152 0.000 1.347 93 I CB -0.443 37.511 38.000 -0.076 0.000 1.044 93 I HN -0.056 nan 8.210 nan 0.000 0.408 94 V N 1.115 120.961 119.914 -0.113 0.000 2.287 94 V HA -0.337 3.783 4.120 0.000 0.000 0.248 94 V C 2.730 178.733 176.094 -0.150 0.000 1.053 94 V CA 2.178 64.414 62.300 -0.106 0.000 1.027 94 V CB -1.054 30.737 31.823 -0.052 0.000 0.646 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 A N -1.244 121.499 122.820 -0.129 0.000 1.902 95 A HA -0.285 4.035 4.320 0.000 0.000 0.217 95 A C 2.420 179.737 177.584 -0.445 0.000 1.181 95 A CA 2.099 54.074 52.037 -0.103 0.000 0.623 95 A CB -1.141 17.945 19.000 0.144 0.000 0.818 95 A HN 0.629 nan 8.150 nan 0.000 0.443 96 C N -0.092 118.658 119.300 -0.915 0.000 2.453 96 C HA -0.093 4.367 4.460 0.000 0.000 0.277 96 C C 3.209 177.754 174.990 -0.741 0.000 1.262 96 C CA 2.253 60.311 59.018 -1.599 0.000 1.718 96 C CB -1.413 25.365 27.740 -1.604 0.000 2.031 96 C HN 0.738 nan 8.230 nan 0.000 0.480 97 T N -1.028 113.257 114.554 -0.448 0.000 2.833 97 T HA -0.205 4.145 4.350 0.000 0.000 0.269 97 T C 1.883 176.453 174.700 -0.217 0.000 1.054 97 T CA 1.808 63.750 62.100 -0.263 0.000 1.135 97 T CB -0.504 68.251 68.868 -0.189 0.000 0.869 97 T HN 0.724 nan 8.240 nan 0.000 0.466 98 K N 1.437 121.702 120.400 -0.224 0.000 2.057 98 K HA 0.126 4.446 4.320 0.000 0.000 0.206 98 K C 2.581 179.053 176.600 -0.214 0.000 1.050 98 K CA 1.059 57.242 56.287 -0.174 0.000 0.935 98 K CB -0.523 31.901 32.500 -0.128 0.000 0.715 98 K HN 0.398 nan 8.250 nan 0.000 0.439 99 A N 0.085 122.732 122.820 -0.289 0.000 1.968 99 A HA 0.011 4.331 4.320 0.000 0.000 0.217 99 A C 0.516 177.639 177.584 -0.769 0.000 1.169 99 A CA 0.791 52.564 52.037 -0.441 0.000 0.638 99 A CB -0.069 18.754 19.000 -0.296 0.000 0.812 99 A HN 0.284 nan 8.150 nan 0.000 0.446 100 F N -0.383 119.402 119.950 -0.276 0.000 2.531 100 F HA 0.311 4.838 4.527 0.000 0.000 0.333 100 F C -1.739 173.939 175.800 -0.204 0.000 1.292 100 F CA -1.777 56.075 58.000 -0.245 0.000 1.184 100 F CB 1.554 40.320 39.000 -0.390 0.000 1.426 100 F HN 0.080 nan 8.300 nan 0.000 0.559 101 P HA -0.089 nan 4.420 nan 0.000 0.226 101 P C 0.364 177.624 177.300 -0.067 0.000 1.153 101 P CA 1.263 64.316 63.100 -0.078 0.000 0.777 101 P CB 0.458 32.109 31.700 -0.083 0.000 0.794 102 D N -0.750 119.632 120.400 -0.030 0.000 2.395 102 D HA 0.238 4.878 4.640 0.000 0.000 0.213 102 D C 0.755 177.010 176.300 -0.076 0.000 1.110 102 D CA 0.007 53.977 54.000 -0.050 0.000 0.835 102 D CB 0.694 41.489 40.800 -0.009 0.000 0.965 102 D HN 0.119 nan 8.370 nan 0.000 0.505 103 A N 0.114 122.902 122.820 -0.054 0.000 2.282 103 A HA 0.503 4.823 4.320 0.000 0.000 0.319 103 A C -0.772 176.698 177.584 -0.190 0.000 1.121 103 A CA -0.479 51.520 52.037 -0.062 0.000 0.836 103 A CB 0.635 19.662 19.000 0.045 0.000 1.146 103 A HN -0.013 nan 8.150 nan 0.000 0.494 104 Y N 0.161 120.331 120.300 -0.217 0.000 2.359 104 Y HA 0.412 4.962 4.550 0.000 0.000 0.330 104 Y C 0.249 176.085 175.900 -0.107 0.000 1.143 104 Y CA 0.472 58.422 58.100 -0.250 0.000 1.318 104 Y CB 1.129 39.343 38.460 -0.409 0.000 1.234 104 Y HN 0.311 nan 8.280 nan 0.000 0.522 105 V N 4.909 124.911 119.914 0.148 0.000 2.588 105 V HA 0.573 4.693 4.120 0.000 0.000 0.304 105 V C -0.658 175.545 176.094 0.182 0.000 1.042 105 V CA -1.160 61.258 62.300 0.196 0.000 0.877 105 V CB 1.862 33.693 31.823 0.013 0.000 0.996 105 V HN 0.776 nan 8.190 nan 0.000 0.425 106 R N 3.792 124.416 120.500 0.206 0.000 2.686 106 R HA 0.841 5.181 4.340 0.000 0.000 0.286 106 R C -1.557 174.645 176.300 -0.164 0.000 0.969 106 R CA -0.872 55.198 56.100 -0.050 0.000 0.898 106 R CB 2.195 32.394 30.300 -0.168 0.000 1.183 106 R HN 0.538 nan 8.270 nan 0.000 0.456 107 L N 3.605 124.592 121.223 -0.392 0.000 2.289 107 L HA 0.508 4.848 4.340 0.000 0.000 0.285 107 L C -0.533 176.049 176.870 -0.479 0.000 1.049 107 L CA -0.386 54.197 54.840 -0.428 0.000 0.804 107 L CB 1.698 43.422 42.059 -0.558 0.000 1.195 107 L HN 0.672 nan 8.230 nan 0.000 0.428 108 V N 2.298 121.998 119.914 -0.356 0.000 3.126 108 V HA 1.068 5.188 4.120 0.000 0.000 0.314 108 V C -0.606 175.224 176.094 -0.440 0.000 1.138 108 V CA -0.193 61.853 62.300 -0.425 0.000 1.034 108 V CB 1.454 32.974 31.823 -0.504 0.000 1.075 108 V HN 1.172 nan 8.190 nan 0.000 0.442 109 A N 1.446 123.957 122.820 -0.514 0.000 2.486 109 A HA 0.917 5.237 4.320 0.000 0.000 0.300 109 A C -1.475 175.753 177.584 -0.594 0.000 1.048 109 A CA -0.450 51.335 52.037 -0.419 0.000 0.696 109 A CB 1.476 20.442 19.000 -0.057 0.000 1.278 109 A HN 0.842 nan 8.150 nan 0.000 0.405 110 F N 0.947 120.863 119.950 -0.056 0.000 2.450 110 F HA 0.501 5.028 4.527 0.000 0.000 0.332 110 F C 0.201 175.965 175.800 -0.060 0.000 1.093 110 F CA -0.611 57.342 58.000 -0.078 0.000 1.003 110 F CB 1.840 40.837 39.000 -0.004 0.000 1.151 110 F HN 0.549 nan 8.300 nan 0.000 0.474 111 D N 1.915 122.348 120.400 0.055 0.000 2.280 111 D HA 0.100 4.740 4.640 0.000 0.000 0.236 111 D C 0.555 176.944 176.300 0.147 0.000 1.082 111 D CA -0.383 53.673 54.000 0.094 0.000 0.834 111 D CB 0.746 41.500 40.800 -0.077 0.000 1.100 111 D HN 0.570 nan 8.370 nan 0.000 0.486 112 N N 3.399 122.208 118.700 0.182 0.000 2.412 112 N HA -0.121 4.619 4.740 0.000 0.000 0.184 112 N C 0.751 176.313 175.510 0.088 0.000 1.101 112 N CA 0.484 53.611 53.050 0.128 0.000 0.881 112 N CB 0.222 38.793 38.487 0.140 0.000 0.969 112 N HN 0.380 nan 8.380 nan 0.000 0.459 113 Q N 1.063 120.923 119.800 0.099 0.000 2.089 113 Q HA 0.096 4.436 4.340 0.000 0.000 0.195 113 Q C 1.346 177.379 176.000 0.055 0.000 0.963 113 Q CA 1.080 56.928 55.803 0.074 0.000 0.834 113 Q CB -0.056 28.735 28.738 0.087 0.000 0.906 113 Q HN 0.461 nan 8.270 nan 0.000 0.452 114 K N 0.717 121.150 120.400 0.056 0.000 2.365 114 K HA -0.012 4.308 4.320 0.000 0.000 0.197 114 K C 0.193 176.808 176.600 0.025 0.000 1.042 114 K CA -0.041 56.265 56.287 0.033 0.000 0.987 114 K CB 0.196 32.708 32.500 0.021 0.000 0.779 114 K HN 0.147 nan 8.250 nan 0.000 0.484 115 Q N 0.873 120.694 119.800 0.035 0.000 2.447 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.348 115 Q C -1.638 174.379 176.000 0.028 0.000 1.421 115 Q CA 0.130 55.949 55.803 0.027 0.000 0.978 115 Q CB -0.937 27.806 28.738 0.008 0.000 1.191 115 Q HN 0.110 nan 8.270 nan 0.000 0.371 116 V N 1.274 121.220 119.914 0.053 0.000 3.048 116 V HA 0.308 4.428 4.120 0.000 0.000 0.303 116 V C -0.924 175.241 176.094 0.118 0.000 1.214 116 V CA -0.565 61.770 62.300 0.058 0.000 0.984 116 V CB 2.171 33.991 31.823 -0.006 0.000 1.054 116 V HN 0.504 nan 8.190 nan 0.000 0.430 117 Q N 2.697 122.590 119.800 0.155 0.000 2.311 117 Q HA 0.235 4.575 4.340 0.000 0.000 0.272 117 Q C 0.147 176.028 176.000 -0.199 0.000 1.012 117 Q CA 0.571 56.363 55.803 -0.018 0.000 0.891 117 Q CB 0.997 29.692 28.738 -0.072 0.000 1.201 117 Q HN 0.760 nan 8.270 nan 0.000 0.391 118 I N 3.988 124.335 120.570 -0.372 0.000 4.181 118 I HA 0.218 4.388 4.170 0.000 0.000 0.331 118 I C -0.282 175.575 176.117 -0.433 0.000 1.312 118 I CA 0.074 61.066 61.300 -0.513 0.000 1.146 118 I CB 0.710 38.105 38.000 -1.007 0.000 1.074 118 I HN 0.771 nan 8.210 nan 0.000 0.402 119 M N -0.570 118.833 119.600 -0.328 0.000 2.682 119 M HA 0.707 5.187 4.480 0.000 0.000 0.272 119 M C -1.468 174.734 176.300 -0.163 0.000 1.232 119 M CA -0.352 54.860 55.300 -0.147 0.000 0.849 119 M CB 2.148 34.768 32.600 0.034 0.000 1.695 119 M HN -0.131 nan 8.290 nan 0.000 0.481 120 G N 2.466 111.229 108.800 -0.062 0.000 2.476 120 G HA2 0.568 4.529 3.960 0.000 0.000 0.309 120 G HA3 0.568 4.529 3.960 0.000 0.000 0.309 120 G C -1.999 172.911 174.900 0.017 0.000 1.575 120 G CA -0.511 44.496 45.100 -0.156 0.000 0.913 120 G HN 1.461 nan 8.290 nan 0.000 0.623 121 F N 0.267 120.189 119.950 -0.046 0.000 2.703 121 F HA 0.764 5.292 4.527 0.000 0.000 0.308 121 F C -1.270 174.539 175.800 0.015 0.000 1.126 121 F CA -1.659 56.354 58.000 0.022 0.000 0.959 121 F CB 1.240 40.356 39.000 0.194 0.000 1.297 121 F HN 0.528 nan 8.300 nan 0.000 0.441 122 L N 2.644 123.980 121.223 0.189 0.000 2.453 122 L HA 0.446 4.786 4.340 0.000 0.000 0.272 122 L C 0.734 177.675 176.870 0.118 0.000 1.182 122 L CA 0.244 55.104 54.840 0.034 0.000 0.858 122 L CB 1.539 43.532 42.059 -0.111 0.000 1.120 122 L HN 0.805 nan 8.230 nan 0.000 0.474 123 V N 1.010 120.930 119.914 0.012 0.000 3.604 123 V HA 0.357 4.477 4.120 0.000 0.000 0.277 123 V C 0.143 176.211 176.094 -0.043 0.000 1.399 123 V CA 0.130 62.448 62.300 0.031 0.000 1.034 123 V CB -0.240 31.585 31.823 0.004 0.000 0.824 123 V HN 0.849 nan 8.190 nan 0.000 0.439 124 Q N 1.616 121.362 119.800 -0.091 0.000 2.353 124 Q HA 0.566 4.907 4.340 0.000 0.000 0.275 124 Q C -1.228 174.620 176.000 -0.255 0.000 1.029 124 Q CA -0.796 54.914 55.803 -0.155 0.000 0.848 124 Q CB 2.658 31.311 28.738 -0.142 0.000 1.390 124 Q HN 0.693 nan 8.270 nan 0.000 0.401 125 R N 2.204 122.486 120.500 -0.363 0.000 2.750 125 R HA 0.701 5.041 4.340 0.000 0.000 0.281 125 R C -2.662 173.327 176.300 -0.519 0.000 0.972 125 R CA -1.800 53.916 56.100 -0.640 0.000 0.912 125 R CB 1.554 31.493 30.300 -0.600 0.000 1.187 125 R HN 0.350 nan 8.270 nan 0.000 0.464 126 P HA 0.010 nan 4.420 nan 0.000 0.266 126 P C 0.247 177.453 177.300 -0.156 0.000 1.195 126 P CA 0.063 62.968 63.100 -0.325 0.000 0.768 126 P CB 0.848 32.362 31.700 -0.310 0.000 0.838 127 K N 1.470 121.825 120.400 -0.074 0.000 2.280 127 K HA -0.108 4.212 4.320 0.000 0.000 0.202 127 K C 1.834 178.466 176.600 0.053 0.000 1.047 127 K CA 2.037 58.327 56.287 0.005 0.000 0.942 127 K CB -1.385 31.114 32.500 -0.001 0.000 0.739 127 K HN 0.672 nan 8.250 nan 0.000 0.457 128 S N -0.499 115.220 115.700 0.031 0.000 2.593 128 S HA 0.493 4.963 4.470 0.000 0.000 0.217 128 S C 1.071 175.738 174.600 0.112 0.000 0.966 128 S CA 0.133 58.368 58.200 0.059 0.000 0.914 128 S CB -0.389 62.834 63.200 0.038 0.000 0.776 128 S HN 0.688 nan 8.310 nan 0.000 0.523 129 A N 2.151 125.068 122.820 0.160 0.000 2.492 129 A HA 0.484 4.804 4.320 0.000 0.000 0.254 129 A C 1.019 178.821 177.584 0.362 0.000 1.091 129 A CA -0.582 51.635 52.037 0.299 0.000 0.768 129 A CB 0.206 19.408 19.000 0.338 0.000 1.028 129 A HN 0.418 nan 8.150 nan 0.000 0.498 130 R N 1.816 122.468 120.500 0.254 0.000 2.508 130 R HA 0.055 4.395 4.340 0.000 0.000 0.300 130 R C -0.598 175.744 176.300 0.071 0.000 0.970 130 R CA 0.384 56.539 56.100 0.092 0.000 1.102 130 R CB 0.420 30.743 30.300 0.039 0.000 1.246 130 R HN 0.862 nan 8.270 nan 0.000 0.539 131 D N 0.075 120.630 120.400 0.258 0.000 2.358 131 D HA -0.016 4.624 4.640 0.000 0.000 0.224 131 D C 0.362 176.833 176.300 0.284 0.000 1.123 131 D CA -0.323 53.806 54.000 0.215 0.000 0.833 131 D CB -0.044 40.900 40.800 0.239 0.000 0.946 131 D HN 0.202 nan 8.370 nan 0.000 0.505 132 W N -0.235 121.112 121.300 0.079 0.000 3.033 132 W HA 0.610 5.270 4.660 0.000 0.000 0.336 132 W C -0.993 175.529 176.519 0.005 0.000 1.173 132 W CA -0.953 56.432 57.345 0.065 0.000 1.185 132 W CB 0.544 30.092 29.460 0.148 0.000 1.425 132 W HN -0.363 nan 8.180 nan 0.000 0.536 133 Q N 2.698 122.484 119.800 -0.022 0.000 2.266 133 Q HA 0.433 4.773 4.340 0.000 0.000 0.261 133 Q C -2.084 173.865 176.000 -0.085 0.000 0.985 133 Q CA -2.047 53.611 55.803 -0.241 0.000 0.873 133 Q CB 2.011 30.619 28.738 -0.216 0.000 1.306 133 Q HN 0.185 nan 8.270 nan 0.000 0.447 134 P HA 0.018 nan 4.420 nan 0.000 0.269 134 P C 0.073 177.375 177.300 0.002 0.000 1.215 134 P CA 0.167 63.266 63.100 -0.001 0.000 0.780 134 P CB 0.648 32.297 31.700 -0.084 0.000 0.898 135 A N 3.541 126.399 122.820 0.063 0.000 1.927 135 A HA -0.265 4.055 4.320 0.000 0.000 0.220 135 A C 1.736 179.317 177.584 -0.005 0.000 1.185 135 A CA 2.322 54.385 52.037 0.043 0.000 0.639 135 A CB -1.426 17.621 19.000 0.079 0.000 0.820 135 A HN 0.762 nan 8.150 nan 0.000 0.451 136 N N -0.902 117.790 118.700 -0.013 0.000 2.521 136 N HA 0.022 4.762 4.740 0.000 0.000 0.188 136 N C 0.803 176.272 175.510 -0.068 0.000 1.146 136 N CA 1.423 54.458 53.050 -0.025 0.000 0.893 136 N CB -0.318 38.162 38.487 -0.012 0.000 0.975 136 N HN 0.510 nan 8.380 nan 0.000 0.451 137 K N 0.630 120.962 120.400 -0.113 0.000 2.438 137 K HA 0.313 4.633 4.320 0.000 0.000 0.205 137 K C 1.748 178.201 176.600 -0.245 0.000 1.033 137 K CA -0.360 55.834 56.287 -0.155 0.000 1.089 137 K CB -0.413 31.992 32.500 -0.159 0.000 0.857 137 K HN 0.188 nan 8.250 nan 0.000 0.522 138 R N 0.752 121.060 120.500 -0.321 0.000 2.148 138 R HA 0.013 4.353 4.340 0.000 0.000 0.223 138 R C 0.625 176.458 176.300 -0.779 0.000 1.088 138 R CA 1.297 57.002 56.100 -0.659 0.000 0.985 138 R CB 0.189 29.990 30.300 -0.832 0.000 0.880 138 R HN 0.485 nan 8.270 nan 0.000 0.451 139 S N -0.398 115.082 115.700 -0.366 0.000 2.568 139 S HA 0.608 5.079 4.470 0.000 0.000 0.293 139 S C -0.196 174.356 174.600 -0.080 0.000 1.089 139 S CA -0.930 57.180 58.200 -0.149 0.000 0.945 139 S CB 2.289 65.540 63.200 0.084 0.000 1.077 139 S HN 0.003 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.891 119.914 -0.039 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556