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 1b5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cAALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 2 V N 4.885 124.792 119.914 -0.012 0.000 2.313 2 V HA 0.406 4.525 4.120 -0.002 0.000 0.278 2 V C -0.308 175.832 176.094 0.076 0.000 1.017 2 V CA -0.617 61.735 62.300 0.088 0.000 0.823 2 V CB 0.248 32.110 31.823 0.064 0.000 1.010 2 V HN 0.557 nan 8.190 nan 0.000 0.443 3 F N 3.153 123.127 119.950 0.039 0.000 2.496 3 F HA 0.335 4.859 4.527 -0.004 0.000 0.344 3 F C 0.953 176.770 175.800 0.029 0.000 1.155 3 F CA -0.208 57.785 58.000 -0.012 0.000 1.302 3 F CB 0.738 39.672 39.000 -0.111 0.000 1.159 3 F HN 0.654 nan 8.300 nan 0.000 0.595 4 E N 1.579 121.882 120.200 0.171 0.000 2.283 4 E HA 0.324 4.673 4.350 -0.002 0.000 0.271 4 E C 0.978 177.608 176.600 0.051 0.000 1.031 4 E CA -0.741 55.735 56.400 0.127 0.000 0.868 4 E CB 0.997 30.738 29.700 0.068 0.000 1.094 4 E HN 0.555 nan 8.360 nan 0.000 0.401 5 R N 2.005 122.542 120.500 0.061 0.000 2.179 5 R HA -0.267 4.072 4.340 -0.002 0.000 0.238 5 R C 1.449 177.707 176.300 -0.070 0.000 1.119 5 R CA 2.756 58.831 56.100 -0.041 0.000 0.915 5 R CB -0.947 29.425 30.300 0.120 0.000 0.870 5 R HN 0.823 nan 8.270 nan 0.000 0.432 6 c N 0.448 119.049 118.600 0.001 0.000 2.419 6 c HA -0.045 4.524 4.570 -0.002 0.000 0.281 6 c C 2.536 176.630 174.090 0.007 0.000 1.336 6 c CA 0.832 57.164 56.329 0.005 0.000 1.770 6 c CB -1.006 41.515 42.510 0.020 0.000 1.929 6 c HN 0.670 nan 8.230 nan 0.000 0.509 7 E N 0.680 120.900 120.200 0.033 0.000 2.072 7 E HA -0.197 4.151 4.350 -0.002 0.000 0.190 7 E C 2.072 178.740 176.600 0.114 0.000 0.982 7 E CA 0.902 57.357 56.400 0.092 0.000 0.803 7 E CB -0.153 29.625 29.700 0.130 0.000 0.755 7 E HN 0.502 nan 8.360 nan 0.000 0.453 8 L N 1.036 122.263 121.223 0.006 0.000 2.056 8 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 8 L C 2.286 179.022 176.870 -0.224 0.000 1.078 8 L CA 2.103 56.770 54.840 -0.288 0.000 0.749 8 L CB -0.820 40.879 42.059 -0.599 0.000 0.901 8 L HN 0.170 nan 8.230 nan 0.000 0.433 9 A N -0.097 122.641 122.820 -0.137 0.000 1.865 9 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 9 A C 2.418 179.979 177.584 -0.039 0.000 1.191 9 A CA 2.031 54.030 52.037 -0.064 0.000 0.623 9 A CB -0.599 18.393 19.000 -0.014 0.000 0.826 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 R N -1.051 119.437 120.500 -0.021 0.000 2.120 10 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 10 R C 2.219 178.508 176.300 -0.018 0.000 1.123 10 R CA 1.675 57.771 56.100 -0.006 0.000 0.975 10 R CB -0.636 29.670 30.300 0.010 0.000 0.866 10 R HN 0.571 nan 8.270 nan 0.000 0.446 11 T N 1.656 116.191 114.554 -0.032 0.000 2.698 11 T HA -0.041 4.307 4.350 -0.002 0.000 0.260 11 T C 1.932 176.574 174.700 -0.097 0.000 1.044 11 T CA 0.910 62.984 62.100 -0.044 0.000 1.149 11 T CB -0.199 68.647 68.868 -0.035 0.000 0.864 11 T HN 0.104 nan 8.240 nan 0.000 0.419 12 L N 1.076 122.210 121.223 -0.149 0.000 2.081 12 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 12 L C 2.686 179.480 176.870 -0.127 0.000 1.080 12 L CA 1.546 56.281 54.840 -0.174 0.000 0.754 12 L CB -0.574 41.378 42.059 -0.178 0.000 0.893 12 L HN 0.289 nan 8.230 nan 0.000 0.433 13 K N 1.286 121.645 120.400 -0.067 0.000 2.057 13 K HA -0.201 4.117 4.320 -0.002 0.000 0.206 13 K C 2.307 178.888 176.600 -0.032 0.000 1.050 13 K CA 1.477 57.746 56.287 -0.030 0.000 0.935 13 K CB -0.045 32.455 32.500 -0.001 0.000 0.715 13 K HN 0.340 nan 8.250 nan 0.000 0.439 14 R N 0.524 121.003 120.500 -0.034 0.000 2.189 14 R HA -0.038 4.301 4.340 -0.002 0.000 0.223 14 R C 1.478 177.753 176.300 -0.042 0.000 1.092 14 R CA 1.037 57.121 56.100 -0.027 0.000 0.989 14 R CB -0.352 29.938 30.300 -0.017 0.000 0.876 14 R HN 0.211 nan 8.270 nan 0.000 0.457 15 L N 1.082 122.261 121.223 -0.073 0.000 2.629 15 L HA 0.298 4.637 4.340 -0.002 0.000 0.230 15 L C 0.563 177.360 176.870 -0.121 0.000 1.151 15 L CA 0.332 55.112 54.840 -0.100 0.000 0.924 15 L CB 0.174 42.153 42.059 -0.134 0.000 1.137 15 L HN 0.636 nan 8.230 nan 0.000 0.457 16 G N 0.079 108.832 108.800 -0.078 0.000 2.225 16 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 16 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 16 G C 0.748 175.613 174.900 -0.060 0.000 1.060 16 G CA 0.201 45.278 45.100 -0.038 0.000 0.833 16 G HN 0.186 nan 8.290 nan 0.000 0.498 17 M N -0.244 119.275 119.600 -0.134 0.000 2.501 17 M HA 0.143 4.622 4.480 -0.002 0.000 0.261 17 M C 0.886 177.267 176.300 0.135 0.000 1.129 17 M CA 0.205 55.370 55.300 -0.225 0.000 1.126 17 M CB -0.320 31.899 32.600 -0.634 0.000 1.359 17 M HN 0.286 nan 8.290 nan 0.000 0.471 18 D N 1.031 121.508 120.400 0.129 0.000 2.346 18 D HA 0.319 4.958 4.640 -0.002 0.000 0.260 18 D C 1.177 177.596 176.300 0.199 0.000 1.252 18 D CA 1.342 55.459 54.000 0.194 0.000 0.895 18 D CB 0.279 41.148 40.800 0.114 0.000 1.097 18 D HN 0.556 nan 8.370 nan 0.000 0.489 19 G N 3.649 112.588 108.800 0.230 0.000 2.179 19 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.260 19 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.260 19 G C 0.278 175.280 174.900 0.170 0.000 0.977 19 G CA 0.202 45.392 45.100 0.149 0.000 0.641 19 G HN 0.608 nan 8.290 nan 0.000 0.533 20 Y N 1.271 121.687 120.300 0.193 0.000 2.713 20 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 20 Y C 1.362 177.340 175.900 0.131 0.000 1.167 20 Y CA 0.768 58.968 58.100 0.167 0.000 1.503 20 Y CB 0.104 38.693 38.460 0.215 0.000 1.199 20 Y HN 0.448 nan 8.280 nan 0.000 0.525 21 R N 4.215 124.448 120.500 -0.444 0.000 3.531 21 R HA -0.201 4.138 4.340 -0.002 0.000 0.280 21 R C 0.931 177.138 176.300 -0.155 0.000 1.130 21 R CA 1.061 56.952 56.100 -0.348 0.000 0.757 21 R CB -1.551 28.518 30.300 -0.384 0.000 1.218 21 R HN 1.441 nan 8.270 nan 0.000 0.454 22 G N -1.157 107.585 108.800 -0.095 0.000 2.162 22 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 22 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 22 G C 0.286 175.143 174.900 -0.071 0.000 0.976 22 G CA 0.309 45.371 45.100 -0.064 0.000 0.655 22 G HN 0.413 nan 8.290 nan 0.000 0.533 23 I N 2.493 123.014 120.570 -0.082 0.000 2.325 23 I HA 0.378 4.546 4.170 -0.002 0.000 0.291 23 I C 1.202 177.267 176.117 -0.087 0.000 1.019 23 I CA -0.197 60.971 61.300 -0.219 0.000 1.302 23 I CB 1.411 39.086 38.000 -0.542 0.000 1.401 23 I HN 0.322 nan 8.210 nan 0.000 0.485 24 S N 5.559 121.210 115.700 -0.082 0.000 2.614 24 S HA 0.160 4.629 4.470 -0.002 0.000 0.265 24 S C 0.855 175.534 174.600 0.131 0.000 1.303 24 S CA -0.732 57.495 58.200 0.046 0.000 1.000 24 S CB 1.453 64.684 63.200 0.051 0.000 0.935 24 S HN 0.594 nan 8.310 nan 0.000 0.551 25 L N 1.870 123.226 121.223 0.221 0.000 2.046 25 L HA 0.039 4.378 4.340 -0.002 0.000 0.208 25 L C 2.643 179.648 176.870 0.226 0.000 1.077 25 L CA 2.336 57.349 54.840 0.288 0.000 0.747 25 L CB -1.579 40.585 42.059 0.176 0.000 0.896 25 L HN 0.959 nan 8.230 nan 0.000 0.432 26 A N -0.586 122.333 122.820 0.165 0.000 1.908 26 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 26 A C 2.179 179.833 177.584 0.116 0.000 1.181 26 A CA 2.047 54.188 52.037 0.173 0.000 0.627 26 A CB -0.807 18.301 19.000 0.180 0.000 0.818 26 A HN 0.631 nan 8.150 nan 0.000 0.445 27 N N -1.218 117.525 118.700 0.071 0.000 2.142 27 N HA -0.169 4.570 4.740 -0.002 0.000 0.186 27 N C 1.663 177.154 175.510 -0.031 0.000 1.023 27 N CA 1.428 54.498 53.050 0.034 0.000 0.852 27 N CB -0.353 38.112 38.487 -0.038 0.000 0.998 27 N HN 0.778 nan 8.380 nan 0.000 0.424 28 W N 1.164 122.444 121.300 -0.034 0.000 2.358 28 W HA -0.011 4.650 4.660 0.003 0.000 0.303 28 W C 2.417 178.937 176.519 0.002 0.000 1.208 28 W CA 0.163 57.459 57.345 -0.082 0.000 1.274 28 W CB -0.122 29.289 29.460 -0.081 0.000 1.138 28 W HN 0.011 nan 8.180 nan 0.000 0.515 29 M N -0.873 118.866 119.600 0.232 0.000 2.117 29 M HA -0.194 4.285 4.480 -0.002 0.000 0.262 29 M C 2.176 178.463 176.300 -0.023 0.000 1.065 29 M CA 1.202 56.580 55.300 0.129 0.000 1.114 29 M CB -1.942 30.746 32.600 0.146 0.000 1.361 29 M HN 0.205 nan 8.290 nan 0.000 0.408 30 c N 0.565 118.977 118.600 -0.314 0.000 2.440 30 c HA -0.131 4.438 4.570 -0.002 0.000 0.278 30 c C 2.822 176.918 174.090 0.010 0.000 1.295 30 c CA 0.728 56.699 56.329 -0.597 0.000 1.738 30 c CB -1.217 40.993 42.510 -0.501 0.000 1.987 30 c HN 0.536 nan 8.230 nan 0.000 0.492 31 L N 2.093 123.395 121.223 0.132 0.000 1.994 31 L HA 0.069 4.407 4.340 -0.002 0.000 0.208 31 L C 2.659 179.621 176.870 0.153 0.000 1.071 31 L CA 2.684 57.617 54.840 0.154 0.000 0.745 31 L CB -0.958 41.078 42.059 -0.039 0.000 0.892 31 L HN 0.320 nan 8.230 nan 0.000 0.431 32 A N -0.451 122.499 122.820 0.217 0.000 1.908 32 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 32 A C 2.321 179.994 177.584 0.149 0.000 1.181 32 A CA 2.056 54.203 52.037 0.184 0.000 0.627 32 A CB -0.686 18.408 19.000 0.156 0.000 0.818 32 A HN 0.492 nan 8.150 nan 0.000 0.445 33 K N -0.728 119.764 120.400 0.153 0.000 1.978 33 K HA -0.195 4.124 4.320 -0.002 0.000 0.214 33 K C 1.573 178.012 176.600 -0.268 0.000 1.049 33 K CA 2.154 58.294 56.287 -0.245 0.000 0.939 33 K CB -0.672 31.756 32.500 -0.120 0.000 0.721 33 K HN 0.610 nan 8.250 nan 0.000 0.441 34 W N 0.624 121.902 121.300 -0.037 0.000 2.467 34 W HA 0.028 4.687 4.660 -0.002 0.000 0.275 34 W C 2.152 178.669 176.519 -0.002 0.000 1.239 34 W CA 0.633 57.968 57.345 -0.016 0.000 1.266 34 W CB -0.063 29.400 29.460 0.005 0.000 1.112 34 W HN 0.235 nan 8.180 nan 0.000 0.576 35 E N -0.066 120.252 120.200 0.196 0.000 2.072 35 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 35 E C 2.054 178.703 176.600 0.082 0.000 0.982 35 E CA 1.952 58.435 56.400 0.139 0.000 0.803 35 E CB -0.135 29.618 29.700 0.088 0.000 0.755 35 E HN 0.152 nan 8.360 nan 0.000 0.453 36 S N -3.563 112.149 115.700 0.021 0.000 2.733 36 S HA 0.314 4.782 4.470 -0.002 0.000 0.270 36 S C 1.273 175.832 174.600 -0.068 0.000 1.062 36 S CA 0.319 58.516 58.200 -0.006 0.000 1.256 36 S CB 0.671 63.874 63.200 0.004 0.000 1.187 36 S HN 0.340 nan 8.310 nan 0.000 0.666 37 G N 1.332 110.021 108.800 -0.184 0.000 2.147 37 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.244 37 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.244 37 G C 0.333 175.060 174.900 -0.289 0.000 1.005 37 G CA 0.152 45.030 45.100 -0.370 0.000 0.713 37 G HN 0.933 nan 8.290 nan 0.000 0.515 38 Y N -2.820 117.455 120.300 -0.042 0.000 4.786 38 Y HA -0.172 4.377 4.550 -0.001 0.000 0.243 38 Y C 0.761 176.690 175.900 0.049 0.000 1.027 38 Y CA 0.275 58.364 58.100 -0.017 0.000 2.052 38 Y CB -2.233 36.254 38.460 0.046 0.000 1.578 38 Y HN 0.659 nan 8.280 nan 0.000 0.655 39 N N 1.215 119.994 118.700 0.131 0.000 2.437 39 N HA 0.267 5.005 4.740 -0.002 0.000 0.259 39 N C 1.103 176.657 175.510 0.074 0.000 0.983 39 N CA 0.612 53.723 53.050 0.101 0.000 0.937 39 N CB 1.204 39.721 38.487 0.050 0.000 1.122 39 N HN 0.267 nan 8.380 nan 0.000 0.499 40 T N 1.152 115.766 114.554 0.101 0.000 3.007 40 T HA -0.037 4.312 4.350 -0.002 0.000 0.270 40 T C 1.112 175.856 174.700 0.073 0.000 1.107 40 T CA 1.007 63.151 62.100 0.073 0.000 1.118 40 T CB -0.032 68.900 68.868 0.107 0.000 0.889 40 T HN 0.485 nan 8.240 nan 0.000 0.506 41 R N 1.158 121.698 120.500 0.068 0.000 2.388 41 R HA 0.546 4.885 4.340 -0.002 0.000 0.247 41 R C 0.779 177.121 176.300 0.069 0.000 0.931 41 R CA -0.098 56.046 56.100 0.072 0.000 1.082 41 R CB 0.086 30.419 30.300 0.055 0.000 1.135 41 R HN 0.440 nan 8.270 nan 0.000 0.525 42 A N 1.500 124.358 122.820 0.062 0.000 2.462 42 A HA 0.287 4.606 4.320 -0.002 0.000 0.243 42 A C 0.432 178.043 177.584 0.044 0.000 1.076 42 A CA 0.307 52.372 52.037 0.048 0.000 0.773 42 A CB 0.265 19.291 19.000 0.044 0.000 1.010 42 A HN 0.293 nan 8.150 nan 0.000 0.493 43 T N -0.539 114.018 114.554 0.006 0.000 2.932 43 T HA 0.620 4.969 4.350 -0.002 0.000 0.318 43 T C -1.065 173.609 174.700 -0.043 0.000 1.265 43 T CA -0.883 61.171 62.100 -0.076 0.000 1.036 43 T CB 1.553 70.357 68.868 -0.107 0.000 1.209 43 T HN 0.765 nan 8.240 nan 0.000 0.484 44 N N 0.447 119.106 118.700 -0.069 0.000 2.503 44 N HA 0.392 5.130 4.740 -0.002 0.000 0.287 44 N C -2.053 173.472 175.510 0.025 0.000 1.096 44 N CA -0.624 52.431 53.050 0.008 0.000 0.936 44 N CB 1.425 39.933 38.487 0.034 0.000 1.570 44 N HN 0.802 nan 8.380 nan 0.000 0.504 45 Y N 2.950 123.214 120.300 -0.060 0.000 2.310 45 Y HA 0.518 5.066 4.550 -0.003 0.000 0.326 45 Y C -0.669 175.223 175.900 -0.012 0.000 1.151 45 Y CA -0.434 57.638 58.100 -0.046 0.000 1.195 45 Y CB 0.855 39.293 38.460 -0.036 0.000 1.210 45 Y HN 0.458 nan 8.280 nan 0.000 0.483 46 N N 5.382 123.671 118.700 -0.685 0.000 2.558 46 N HA 0.285 5.024 4.740 -0.002 0.000 0.242 46 N C 0.239 175.227 175.510 -0.870 0.000 0.979 46 N CA 0.204 52.931 53.050 -0.538 0.000 0.931 46 N CB 1.785 40.115 38.487 -0.262 0.000 1.122 46 N HN 0.876 nan 8.380 nan 0.000 0.508 47 A N 2.093 124.487 122.820 -0.711 0.000 1.972 47 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 47 A C 2.060 179.525 177.584 -0.199 0.000 1.169 47 A CA 1.908 53.695 52.037 -0.417 0.000 0.635 47 A CB -0.661 18.316 19.000 -0.037 0.000 0.810 47 A HN 0.621 nan 8.150 nan 0.000 0.446 48 G N 0.618 109.321 108.800 -0.162 0.000 2.446 48 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.217 48 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.217 48 G C 1.069 175.919 174.900 -0.084 0.000 1.168 48 G CA 1.415 46.462 45.100 -0.088 0.000 0.771 48 G HN 0.708 nan 8.290 nan 0.000 0.551 49 D N -1.500 118.828 120.400 -0.121 0.000 2.479 49 D HA 0.129 4.768 4.640 -0.002 0.000 0.218 49 D C 1.046 177.286 176.300 -0.101 0.000 1.177 49 D CA -0.584 53.360 54.000 -0.094 0.000 0.830 49 D CB -0.093 40.658 40.800 -0.081 0.000 1.014 49 D HN 0.171 nan 8.370 nan 0.000 0.503 50 R N -0.116 120.299 120.500 -0.142 0.000 3.863 50 R HA -0.178 4.160 4.340 -0.002 0.000 0.313 50 R C -0.116 176.196 176.300 0.019 0.000 1.202 50 R CA 1.045 57.130 56.100 -0.025 0.000 0.852 50 R CB -2.273 28.070 30.300 0.072 0.000 1.292 50 R HN 0.514 nan 8.270 nan 0.000 0.519 51 S N -2.109 113.529 115.700 -0.103 0.000 2.722 51 S HA 0.776 5.244 4.470 -0.002 0.000 0.292 51 S C 0.096 174.710 174.600 0.023 0.000 1.135 51 S CA -0.545 57.651 58.200 -0.006 0.000 1.003 51 S CB 2.595 65.768 63.200 -0.045 0.000 1.067 51 S HN 0.071 nan 8.310 nan 0.000 0.546 52 T N 1.412 116.022 114.554 0.093 0.000 2.893 52 T HA 0.491 4.839 4.350 -0.002 0.000 0.293 52 T C -1.747 172.893 174.700 -0.100 0.000 1.027 52 T CA -0.718 61.358 62.100 -0.040 0.000 0.988 52 T CB 1.421 70.181 68.868 -0.179 0.000 1.043 52 T HN 0.619 nan 8.240 nan 0.000 0.461 53 D N 1.687 122.001 120.400 -0.144 0.000 2.198 53 D HA 0.412 5.051 4.640 -0.002 0.000 0.245 53 D C -0.864 175.359 176.300 -0.129 0.000 1.079 53 D CA 0.023 54.038 54.000 0.025 0.000 0.854 53 D CB 0.939 41.805 40.800 0.110 0.000 1.148 53 D HN 0.404 nan 8.370 nan 0.000 0.456 54 Y N 0.386 120.793 120.300 0.178 0.000 2.446 54 Y HA 0.521 5.070 4.550 -0.001 0.000 0.345 54 Y C 1.222 177.203 175.900 0.135 0.000 0.984 54 Y CA -0.363 57.823 58.100 0.143 0.000 1.058 54 Y CB 2.095 40.632 38.460 0.129 0.000 1.220 54 Y HN 0.636 nan 8.280 nan 0.000 0.455 55 G N 1.825 110.772 108.800 0.246 0.000 2.642 55 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.231 55 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.231 55 G C 0.613 175.540 174.900 0.046 0.000 1.338 55 G CA 0.045 45.226 45.100 0.134 0.000 0.883 55 G HN 0.887 nan 8.290 nan 0.000 0.570 56 I N -0.979 119.535 120.570 -0.094 0.000 2.493 56 I HA 0.088 4.257 4.170 -0.002 0.000 0.254 56 I C 1.979 177.905 176.117 -0.319 0.000 1.160 56 I CA 1.720 62.861 61.300 -0.265 0.000 1.445 56 I CB -0.135 37.582 38.000 -0.472 0.000 1.086 56 I HN 0.366 nan 8.210 nan 0.000 0.433 57 F N 0.643 120.599 119.950 0.010 0.000 2.695 57 F HA 0.252 4.777 4.527 -0.003 0.000 0.303 57 F C 0.618 176.472 175.800 0.091 0.000 1.091 57 F CA -0.484 57.472 58.000 -0.074 0.000 1.300 57 F CB -0.199 38.749 39.000 -0.086 0.000 1.071 57 F HN -0.009 nan 8.300 nan 0.000 0.578 58 Q N 1.184 121.173 119.800 0.315 0.000 2.453 58 Q HA -0.194 4.145 4.340 -0.002 0.000 0.350 58 Q C -0.420 175.885 176.000 0.508 0.000 1.447 58 Q CA 0.567 56.578 55.803 0.347 0.000 0.968 58 Q CB -1.761 27.151 28.738 0.290 0.000 1.175 58 Q HN 0.437 nan 8.270 nan 0.000 0.354 59 I N 1.426 122.279 120.570 0.473 0.000 2.352 59 I HA 0.111 4.280 4.170 -0.002 0.000 0.290 59 I C 1.266 177.660 176.117 0.462 0.000 1.036 59 I CA -0.176 61.391 61.300 0.445 0.000 1.336 59 I CB 0.696 38.914 38.000 0.365 0.000 1.407 59 I HN 0.209 nan 8.210 nan 0.000 0.497 60 N N 4.112 123.093 118.700 0.468 0.000 2.497 60 N HA -0.037 4.702 4.740 -0.002 0.000 0.268 60 N C 1.146 176.885 175.510 0.381 0.000 1.171 60 N CA 0.033 53.327 53.050 0.407 0.000 0.948 60 N CB 1.122 39.822 38.487 0.355 0.000 1.069 60 N HN 0.723 nan 8.380 nan 0.000 0.460 61 S N 3.438 119.325 115.700 0.312 0.000 2.453 61 S HA -0.124 4.344 4.470 -0.002 0.000 0.231 61 S C 1.764 176.371 174.600 0.011 0.000 1.005 61 S CA 0.358 58.687 58.200 0.215 0.000 0.949 61 S CB 0.028 63.418 63.200 0.317 0.000 0.774 61 S HN 0.656 nan 8.310 nan 0.000 0.510 62 R N 0.634 121.067 120.500 -0.111 0.000 2.092 62 R HA 0.018 4.357 4.340 -0.002 0.000 0.231 62 R C 1.041 176.956 176.300 -0.641 0.000 1.119 62 R CA 1.701 57.548 56.100 -0.421 0.000 0.970 62 R CB -0.529 29.388 30.300 -0.639 0.000 0.864 62 R HN 0.605 nan 8.270 nan 0.000 0.440 63 Y N -3.716 116.402 120.300 -0.304 0.000 2.526 63 Y HA 0.214 4.763 4.550 -0.003 0.000 0.265 63 Y C 1.157 176.564 175.900 -0.822 0.000 1.092 63 Y CA -0.379 57.308 58.100 -0.689 0.000 1.277 63 Y CB -0.085 37.694 38.460 -1.135 0.000 1.228 63 Y HN 0.004 nan 8.280 nan 0.000 0.507 64 W N -0.444 120.916 121.300 0.101 0.000 2.699 64 W HA 0.274 4.932 4.660 -0.003 0.000 0.267 64 W C 0.563 177.078 176.519 -0.006 0.000 1.182 64 W CA 0.150 57.520 57.345 0.040 0.000 1.453 64 W CB -0.010 29.492 29.460 0.069 0.000 1.054 64 W HN -0.044 nan 8.180 nan 0.000 0.595 65 c N -0.265 118.451 118.600 0.192 0.000 2.971 65 c HA 0.669 5.238 4.570 -0.002 0.000 0.310 65 c C -0.484 173.610 174.090 0.007 0.000 1.285 65 c CA -1.305 55.069 56.329 0.075 0.000 1.593 65 c CB 0.968 43.509 42.510 0.052 0.000 2.076 65 c HN 0.188 nan 8.230 nan 0.000 0.472 66 N N 1.047 119.730 118.700 -0.030 0.000 2.437 66 N HA 0.385 5.124 4.740 -0.002 0.000 0.259 66 N C 0.205 175.676 175.510 -0.065 0.000 0.983 66 N CA -0.069 52.961 53.050 -0.034 0.000 0.937 66 N CB 0.959 39.433 38.487 -0.022 0.000 1.122 66 N HN 0.867 nan 8.380 nan 0.000 0.499 67 D N 2.337 122.717 120.400 -0.033 0.000 2.433 67 D HA 0.169 4.807 4.640 -0.002 0.000 0.211 67 D C 1.079 177.390 176.300 0.018 0.000 1.114 67 D CA 0.394 54.377 54.000 -0.029 0.000 0.837 67 D CB -0.344 40.499 40.800 0.071 0.000 0.984 67 D HN 0.679 nan 8.370 nan 0.000 0.505 68 G N 1.890 110.697 108.800 0.013 0.000 2.189 68 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.267 68 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.267 68 G C 0.755 175.671 174.900 0.026 0.000 0.975 68 G CA 0.836 45.945 45.100 0.015 0.000 0.644 68 G HN 0.631 nan 8.290 nan 0.000 0.537 69 K N -0.799 119.629 120.400 0.047 0.000 2.564 69 K HA 0.414 4.733 4.320 -0.002 0.000 0.201 69 K C -0.033 176.604 176.600 0.061 0.000 1.086 69 K CA 0.052 56.370 56.287 0.052 0.000 1.062 69 K CB 0.651 33.187 32.500 0.061 0.000 0.849 69 K HN 0.153 nan 8.250 nan 0.000 0.529 70 T N 3.384 117.966 114.554 0.047 0.000 2.771 70 T HA 0.378 4.727 4.350 -0.002 0.000 0.281 70 T C -2.665 172.026 174.700 -0.015 0.000 0.982 70 T CA -1.634 60.482 62.100 0.027 0.000 0.978 70 T CB 1.615 70.493 68.868 0.018 0.000 0.930 70 T HN 0.004 nan 8.240 nan 0.000 0.447 71 P HA 0.343 nan 4.420 nan 0.000 0.275 71 P C 0.948 178.205 177.300 -0.073 0.000 1.228 71 P CA 0.117 63.196 63.100 -0.035 0.000 0.786 71 P CB 0.385 32.072 31.700 -0.022 0.000 0.927 72 G N 1.365 110.126 108.800 -0.064 0.000 2.258 72 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.274 72 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.274 72 G C 0.459 175.281 174.900 -0.130 0.000 1.021 72 G CA 0.092 45.143 45.100 -0.082 0.000 0.798 72 G HN 0.849 nan 8.290 nan 0.000 0.507 73 A N -0.998 121.750 122.820 -0.120 0.000 2.425 73 A HA 0.706 5.025 4.320 -0.002 0.000 0.249 73 A C 0.566 178.074 177.584 -0.125 0.000 1.084 73 A CA 0.416 52.362 52.037 -0.151 0.000 0.781 73 A CB 1.034 19.974 19.000 -0.099 0.000 1.019 73 A HN 1.169 nan 8.150 nan 0.000 0.490 74 V N 1.635 121.452 119.914 -0.162 0.000 3.019 74 V HA 0.463 4.582 4.120 -0.002 0.000 0.317 74 V C 0.016 176.020 176.094 -0.151 0.000 1.094 74 V CA -0.762 61.459 62.300 -0.132 0.000 1.000 74 V CB 2.100 33.848 31.823 -0.125 0.000 1.060 74 V HN 0.917 nan 8.190 nan 0.000 0.443 75 N N 0.927 119.528 118.700 -0.166 0.000 2.723 75 N HA 0.384 5.123 4.740 -0.002 0.000 0.290 75 N C 0.681 175.932 175.510 -0.430 0.000 1.882 75 N CA 0.235 53.167 53.050 -0.196 0.000 0.851 75 N CB 1.007 39.422 38.487 -0.120 0.000 1.234 75 N HN 0.748 nan 8.380 nan 0.000 0.491 76 A N -0.324 122.308 122.820 -0.313 0.000 2.076 76 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 76 A C 1.847 179.315 177.584 -0.194 0.000 1.160 76 A CA 1.213 53.088 52.037 -0.271 0.000 0.653 76 A CB -0.453 18.437 19.000 -0.183 0.000 0.801 76 A HN 0.620 nan 8.150 nan 0.000 0.455 77 c N -2.356 116.212 118.600 -0.053 0.000 2.673 77 c HA 0.271 4.840 4.570 -0.002 0.000 0.264 77 c C 0.539 174.667 174.090 0.063 0.000 1.304 77 c CA 0.085 56.467 56.329 0.088 0.000 1.727 77 c CB -1.597 41.023 42.510 0.184 0.000 1.932 77 c HN 0.821 nan 8.230 nan 0.000 0.563 78 H N -0.142 118.982 119.070 0.091 0.000 2.750 78 H HA -0.055 4.499 4.556 -0.003 0.000 0.327 78 H C -0.669 174.685 175.328 0.042 0.000 1.199 78 H CA 0.752 56.832 56.048 0.053 0.000 1.149 78 H CB -1.797 27.991 29.762 0.044 0.000 1.543 78 H HN 0.473 nan 8.280 nan 0.000 0.427 79 L N -3.761 117.509 121.223 0.080 0.000 2.671 79 L HA 0.712 5.051 4.340 -0.002 0.000 0.259 79 L C -0.048 176.829 176.870 0.011 0.000 1.021 79 L CA -1.058 53.814 54.840 0.054 0.000 0.871 79 L CB 1.704 43.797 42.059 0.056 0.000 1.472 79 L HN 0.031 nan 8.230 nan 0.000 0.410 80 S N -0.672 115.022 115.700 -0.010 0.000 2.548 80 S HA 0.262 4.731 4.470 -0.002 0.000 0.277 80 S C 1.164 175.696 174.600 -0.113 0.000 1.315 80 S CA -0.300 57.867 58.200 -0.054 0.000 1.050 80 S CB 0.504 63.679 63.200 -0.042 0.000 0.918 80 S HN 0.767 nan 8.310 nan 0.000 0.497 81 c N 4.150 122.609 118.600 -0.235 0.000 2.409 81 c HA -0.050 4.518 4.570 -0.002 0.000 0.284 81 c C 2.701 176.537 174.090 -0.423 0.000 1.354 81 c CA 0.821 56.856 56.329 -0.490 0.000 1.787 81 c CB -1.969 39.854 42.510 -1.145 0.000 1.900 81 c HN 0.939 nan 8.230 nan 0.000 0.520 82 A N 0.515 123.189 122.820 -0.242 0.000 1.969 82 A HA 0.140 4.458 4.320 -0.002 0.000 0.218 82 A C 2.338 179.896 177.584 -0.045 0.000 1.169 82 A CA 1.666 53.639 52.037 -0.106 0.000 0.635 82 A CB -0.633 18.333 19.000 -0.057 0.000 0.810 82 A HN 0.564 nan 8.150 nan 0.000 0.445 83 A N -0.519 122.276 122.820 -0.042 0.000 2.121 83 A HA 0.114 4.433 4.320 -0.002 0.000 0.218 83 A C 1.727 179.318 177.584 0.013 0.000 1.154 83 A CA 1.012 53.046 52.037 -0.006 0.000 0.679 83 A CB -0.456 18.544 19.000 0.001 0.000 0.795 83 A HN 0.468 nan 8.150 nan 0.000 0.458 84 L N -1.084 120.143 121.223 0.007 0.000 2.611 84 L HA 0.235 4.574 4.340 -0.002 0.000 0.229 84 L C 0.763 177.690 176.870 0.094 0.000 1.137 84 L CA 0.076 54.951 54.840 0.059 0.000 0.901 84 L CB 0.085 42.199 42.059 0.092 0.000 1.098 84 L HN 0.296 nan 8.230 nan 0.000 0.456 85 L N -0.880 120.389 121.223 0.077 0.000 3.122 85 L HA 0.223 4.562 4.340 -0.002 0.000 0.274 85 L C 0.232 177.142 176.870 0.066 0.000 1.222 85 L CA -0.176 54.723 54.840 0.098 0.000 1.028 85 L CB 0.336 42.471 42.059 0.127 0.000 1.386 85 L HN 0.180 nan 8.230 nan 0.000 0.578 86 Q N 0.068 119.899 119.800 0.052 0.000 2.260 86 Q HA 0.123 4.462 4.340 -0.002 0.000 0.238 86 Q C 0.256 176.288 176.000 0.054 0.000 0.948 86 Q CA -0.243 55.585 55.803 0.042 0.000 0.895 86 Q CB 1.482 30.239 28.738 0.031 0.000 1.218 86 Q HN 0.012 nan 8.270 nan 0.000 0.470 87 D N 0.404 120.826 120.400 0.038 0.000 2.144 87 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 87 D C 0.410 176.759 176.300 0.082 0.000 0.984 87 D CA 1.059 55.079 54.000 0.033 0.000 0.834 87 D CB 0.140 40.925 40.800 -0.026 0.000 0.955 87 D HN 0.367 nan 8.370 nan 0.000 0.465 88 N N 1.183 119.920 118.700 0.061 0.000 2.411 88 N HA 0.024 4.763 4.740 -0.002 0.000 0.259 88 N C 0.723 176.276 175.510 0.071 0.000 1.103 88 N CA -0.133 52.960 53.050 0.073 0.000 0.954 88 N CB 0.740 39.248 38.487 0.036 0.000 1.085 88 N HN 0.131 nan 8.380 nan 0.000 0.485 89 I N 1.307 121.926 120.570 0.081 0.000 3.806 89 I HA 0.222 4.391 4.170 -0.002 0.000 0.321 89 I C 1.450 177.559 176.117 -0.012 0.000 1.315 89 I CA -0.336 60.969 61.300 0.008 0.000 1.148 89 I CB -0.001 37.941 38.000 -0.096 0.000 1.028 89 I HN 0.319 nan 8.210 nan 0.000 0.415 90 A N 1.768 124.586 122.820 -0.002 0.000 1.908 90 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 90 A C 1.903 179.477 177.584 -0.017 0.000 1.181 90 A CA 2.211 54.236 52.037 -0.019 0.000 0.627 90 A CB -0.524 18.469 19.000 -0.011 0.000 0.818 90 A HN 0.488 nan 8.150 nan 0.000 0.445 91 D N -0.325 120.078 120.400 0.005 0.000 2.183 91 D HA 0.047 4.686 4.640 -0.002 0.000 0.203 91 D C 2.221 178.541 176.300 0.033 0.000 0.969 91 D CA 1.299 55.308 54.000 0.016 0.000 0.842 91 D CB -0.341 40.475 40.800 0.026 0.000 0.957 91 D HN 0.423 nan 8.370 nan 0.000 0.484 92 A N 0.528 123.380 122.820 0.052 0.000 1.898 92 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 92 A C 2.498 180.169 177.584 0.145 0.000 1.181 92 A CA 0.959 53.074 52.037 0.130 0.000 0.620 92 A CB -0.677 18.389 19.000 0.110 0.000 0.819 92 A HN 0.124 nan 8.150 nan 0.000 0.442 93 V N -0.094 119.852 119.914 0.053 0.000 2.295 93 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 93 V C 3.083 179.044 176.094 -0.223 0.000 1.049 93 V CA 1.973 64.204 62.300 -0.114 0.000 1.024 93 V CB -1.188 30.532 31.823 -0.171 0.000 0.648 93 V HN 0.616 nan 8.190 nan 0.000 0.447 94 A N -1.196 121.544 122.820 -0.134 0.000 1.883 94 A HA -0.313 4.005 4.320 -0.002 0.000 0.217 94 A C 2.400 179.927 177.584 -0.095 0.000 1.186 94 A CA 2.269 54.233 52.037 -0.122 0.000 0.624 94 A CB -1.230 17.739 19.000 -0.051 0.000 0.822 94 A HN 0.622 nan 8.150 nan 0.000 0.444 95 c N -0.899 117.679 118.600 -0.037 0.000 2.446 95 c HA 0.272 4.841 4.570 -0.002 0.000 0.279 95 c C 3.089 177.117 174.090 -0.102 0.000 1.366 95 c CA 0.782 57.104 56.329 -0.011 0.000 1.763 95 c CB -1.372 41.178 42.510 0.067 0.000 1.929 95 c HN 0.657 nan 8.230 nan 0.000 0.509 96 A N 0.510 123.245 122.820 -0.142 0.000 1.898 96 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 96 A C 2.235 179.715 177.584 -0.174 0.000 1.181 96 A CA 1.563 53.478 52.037 -0.202 0.000 0.620 96 A CB -0.544 18.055 19.000 -0.668 0.000 0.819 96 A HN 0.721 nan 8.150 nan 0.000 0.442 97 K N -0.862 119.352 120.400 -0.309 0.000 2.147 97 K HA -0.169 4.149 4.320 -0.002 0.000 0.205 97 K C 2.281 178.876 176.600 -0.008 0.000 1.049 97 K CA 1.496 57.598 56.287 -0.308 0.000 0.936 97 K CB -0.105 31.990 32.500 -0.674 0.000 0.722 97 K HN 0.335 nan 8.250 nan 0.000 0.446 98 R N 1.238 121.705 120.500 -0.056 0.000 2.073 98 R HA -0.061 4.278 4.340 -0.002 0.000 0.229 98 R C 1.865 178.103 176.300 -0.104 0.000 1.120 98 R CA 1.162 57.270 56.100 0.014 0.000 0.967 98 R CB -0.654 29.692 30.300 0.077 0.000 0.862 98 R HN -0.066 nan 8.270 nan 0.000 0.436 99 V N 0.831 120.483 119.914 -0.437 0.000 2.255 99 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 99 V C 2.248 178.131 176.094 -0.352 0.000 1.051 99 V CA 1.941 63.703 62.300 -0.897 0.000 1.018 99 V CB -0.710 30.427 31.823 -1.142 0.000 0.641 99 V HN 0.449 nan 8.190 nan 0.000 0.445 100 V N -1.573 118.280 119.914 -0.101 0.000 3.444 100 V HA -0.050 4.069 4.120 -0.002 0.000 0.271 100 V C 2.150 178.273 176.094 0.048 0.000 1.188 100 V CA 1.446 63.755 62.300 0.016 0.000 1.168 100 V CB -1.076 30.852 31.823 0.176 0.000 0.810 100 V HN 0.402 nan 8.190 nan 0.000 0.500 101 R N 0.101 120.645 120.500 0.074 0.000 2.236 101 R HA 0.081 4.420 4.340 -0.002 0.000 0.208 101 R C 0.294 176.622 176.300 0.047 0.000 1.036 101 R CA 0.371 56.517 56.100 0.078 0.000 1.001 101 R CB -0.011 30.361 30.300 0.120 0.000 0.896 101 R HN 0.542 nan 8.270 nan 0.000 0.464 102 D N 0.204 120.631 120.400 0.046 0.000 2.339 102 D HA 0.023 4.662 4.640 -0.002 0.000 0.245 102 D C -1.302 174.996 176.300 -0.002 0.000 1.115 102 D CA -1.836 52.190 54.000 0.043 0.000 0.917 102 D CB 0.802 41.657 40.800 0.091 0.000 1.192 102 D HN -0.066 nan 8.370 nan 0.000 0.428 103 P HA -0.251 nan 4.420 nan 0.000 0.218 103 P C 1.068 178.348 177.300 -0.032 0.000 1.147 103 P CA 1.310 64.397 63.100 -0.021 0.000 0.827 103 P CB 0.422 32.111 31.700 -0.019 0.000 0.778 104 Q N -0.446 119.330 119.800 -0.039 0.000 2.311 104 Q HA 0.101 4.439 4.340 -0.002 0.000 0.203 104 Q C 1.198 177.153 176.000 -0.075 0.000 0.954 104 Q CA 0.843 56.618 55.803 -0.047 0.000 0.885 104 Q CB -0.295 28.413 28.738 -0.051 0.000 0.963 104 Q HN 0.239 nan 8.270 nan 0.000 0.471 105 G N 0.920 109.663 108.800 -0.094 0.000 2.552 105 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.265 105 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.265 105 G C 0.397 175.179 174.900 -0.197 0.000 1.234 105 G CA 0.025 45.041 45.100 -0.140 0.000 0.944 105 G HN 0.457 nan 8.290 nan 0.000 0.568 106 I N 1.177 121.535 120.570 -0.353 0.000 2.916 106 I HA 0.026 4.195 4.170 -0.002 0.000 0.267 106 I C 2.593 178.530 176.117 -0.300 0.000 1.263 106 I CA 1.185 62.210 61.300 -0.457 0.000 1.471 106 I CB -0.205 37.079 38.000 -1.194 0.000 1.089 106 I HN 0.488 nan 8.210 nan 0.000 0.468 107 R N 0.423 120.818 120.500 -0.175 0.000 2.328 107 R HA -0.028 4.311 4.340 -0.002 0.000 0.207 107 R C 2.228 178.592 176.300 0.106 0.000 1.056 107 R CA 0.789 56.969 56.100 0.135 0.000 1.016 107 R CB -0.250 30.139 30.300 0.149 0.000 0.872 107 R HN 0.417 nan 8.270 nan 0.000 0.471 108 A N 0.775 123.571 122.820 -0.040 0.000 1.978 108 A HA -0.131 4.187 4.320 -0.002 0.000 0.220 108 A C 0.419 177.950 177.584 -0.088 0.000 1.170 108 A CA 0.616 52.558 52.037 -0.158 0.000 0.636 108 A CB -0.186 18.553 19.000 -0.434 0.000 0.810 108 A HN 0.292 nan 8.150 nan 0.000 0.448 109 W N 0.394 121.728 121.300 0.056 0.000 2.387 109 W HA 0.348 5.006 4.660 -0.003 0.000 0.310 109 W C 0.791 177.408 176.519 0.164 0.000 1.181 109 W CA -0.764 56.650 57.345 0.115 0.000 1.333 109 W CB 0.846 30.378 29.460 0.120 0.000 1.286 109 W HN 0.015 nan 8.180 nan 0.000 0.455 110 V N 4.001 124.098 119.914 0.306 0.000 2.392 110 V HA -0.346 3.772 4.120 -0.002 0.000 0.249 110 V C 2.297 178.490 176.094 0.165 0.000 1.059 110 V CA 2.628 65.045 62.300 0.195 0.000 1.051 110 V CB -1.006 30.895 31.823 0.130 0.000 0.658 110 V HN 0.712 nan 8.190 nan 0.000 0.455 111 A N -1.075 121.870 122.820 0.208 0.000 1.933 111 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 111 A C 1.945 179.571 177.584 0.070 0.000 1.175 111 A CA 1.848 53.954 52.037 0.115 0.000 0.628 111 A CB -0.841 18.268 19.000 0.181 0.000 0.814 111 A HN 0.755 nan 8.150 nan 0.000 0.444 112 W N 0.685 122.004 121.300 0.033 0.000 2.358 112 W HA -0.160 4.499 4.660 -0.001 0.000 0.303 112 W C 2.257 178.740 176.519 -0.060 0.000 1.208 112 W CA 1.890 59.217 57.345 -0.030 0.000 1.274 112 W CB -0.153 29.306 29.460 -0.001 0.000 1.138 112 W HN 0.239 nan 8.180 nan 0.000 0.515 113 R N 0.179 120.694 120.500 0.025 0.000 2.081 113 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 113 R C 1.984 178.093 176.300 -0.318 0.000 1.131 113 R CA 1.912 57.878 56.100 -0.223 0.000 0.960 113 R CB -0.720 29.602 30.300 0.036 0.000 0.856 113 R HN 0.168 nan 8.270 nan 0.000 0.436 114 N N 0.112 118.676 118.700 -0.226 0.000 2.331 114 N HA -0.089 4.650 4.740 -0.002 0.000 0.180 114 N C 1.161 176.440 175.510 -0.385 0.000 1.019 114 N CA 1.098 53.995 53.050 -0.255 0.000 0.881 114 N CB 0.150 38.520 38.487 -0.196 0.000 0.972 114 N HN 0.296 nan 8.380 nan 0.000 0.435 115 R N -1.517 118.677 120.500 -0.510 0.000 2.453 115 R HA 0.320 4.659 4.340 -0.002 0.000 0.233 115 R C 1.009 176.999 176.300 -0.518 0.000 0.895 115 R CA 0.142 55.839 56.100 -0.672 0.000 1.028 115 R CB 0.387 29.892 30.300 -1.325 0.000 1.255 115 R HN 0.181 nan 8.270 nan 0.000 0.571 116 c N 0.277 118.505 118.600 -0.620 0.000 2.553 116 c HA 0.142 4.711 4.570 -0.002 0.000 0.447 116 c C 1.192 174.819 174.090 -0.773 0.000 1.351 116 c CA -0.328 55.625 56.329 -0.626 0.000 2.354 116 c CB 0.031 42.113 42.510 -0.713 0.000 2.905 116 c HN 0.391 nan 8.230 nan 0.000 0.554 117 Q N 2.038 121.089 119.800 -1.248 0.000 2.263 117 Q HA 0.010 4.349 4.340 -0.002 0.000 0.289 117 Q C 0.154 175.889 176.000 -0.441 0.000 1.061 117 Q CA 1.017 56.209 55.803 -1.020 0.000 0.927 117 Q CB -0.159 27.941 28.738 -1.064 0.000 1.154 117 Q HN 0.669 nan 8.270 nan 0.000 0.378 118 N N 1.404 119.954 118.700 -0.250 0.000 2.936 118 N HA -0.231 4.508 4.740 -0.002 0.000 0.236 118 N C -0.743 174.705 175.510 -0.103 0.000 0.930 118 N CA 0.697 53.669 53.050 -0.131 0.000 0.966 118 N CB -0.378 38.037 38.487 -0.120 0.000 1.090 118 N HN 0.530 nan 8.380 nan 0.000 0.592 119 R N 0.825 121.253 120.500 -0.120 0.000 2.758 119 R HA 0.250 4.589 4.340 -0.002 0.000 0.265 119 R C -0.674 175.623 176.300 -0.005 0.000 1.016 119 R CA -0.678 55.384 56.100 -0.064 0.000 1.040 119 R CB 0.802 31.053 30.300 -0.082 0.000 1.152 119 R HN 0.031 nan 8.270 nan 0.000 0.503 120 D N 1.820 122.235 120.400 0.024 0.000 2.358 120 D HA 0.033 4.672 4.640 -0.002 0.000 0.258 120 D C 0.319 176.691 176.300 0.120 0.000 1.223 120 D CA 0.195 54.228 54.000 0.056 0.000 0.886 120 D CB 1.128 41.952 40.800 0.040 0.000 1.120 120 D HN 0.354 nan 8.370 nan 0.000 0.482 121 V N 1.925 121.940 119.914 0.168 0.000 3.176 121 V HA 0.277 4.396 4.120 -0.002 0.000 0.332 121 V C 1.713 178.011 176.094 0.340 0.000 1.414 121 V CA -0.317 62.190 62.300 0.345 0.000 1.133 121 V CB -0.046 31.946 31.823 0.280 0.000 1.088 121 V HN 0.313 nan 8.190 nan 0.000 0.473 122 R N 1.722 122.326 120.500 0.174 0.000 2.115 122 R HA -0.135 4.204 4.340 -0.002 0.000 0.230 122 R C 2.404 178.758 176.300 0.089 0.000 1.111 122 R CA 2.056 58.232 56.100 0.126 0.000 0.976 122 R CB -0.366 29.979 30.300 0.074 0.000 0.870 122 R HN 0.873 nan 8.270 nan 0.000 0.445 123 Q N -0.426 119.377 119.800 0.004 0.000 2.197 123 Q HA -0.241 4.098 4.340 -0.002 0.000 0.207 123 Q C 1.102 177.026 176.000 -0.127 0.000 0.984 123 Q CA 1.728 57.465 55.803 -0.110 0.000 0.869 123 Q CB -0.563 28.030 28.738 -0.241 0.000 0.906 123 Q HN 0.421 nan 8.270 nan 0.000 0.426 124 Y N 1.102 121.458 120.300 0.095 0.000 2.403 124 Y HA -0.106 4.442 4.550 -0.002 0.000 0.291 124 Y C 2.175 178.127 175.900 0.086 0.000 1.143 124 Y CA 1.295 59.464 58.100 0.114 0.000 1.257 124 Y CB 0.274 38.824 38.460 0.150 0.000 0.984 124 Y HN 0.264 nan 8.280 nan 0.000 0.550 125 V N -4.185 115.841 119.914 0.187 0.000 3.432 125 V HA 0.216 4.335 4.120 -0.002 0.000 0.298 125 V C 0.215 176.354 176.094 0.075 0.000 1.464 125 V CA -0.417 61.957 62.300 0.124 0.000 1.046 125 V CB -0.044 31.854 31.823 0.126 0.000 0.887 125 V HN -0.061 nan 8.190 nan 0.000 0.441 126 Q N 2.120 121.955 119.800 0.059 0.000 2.271 126 Q HA 0.453 4.791 4.340 -0.002 0.000 0.273 126 Q C 1.254 177.271 176.000 0.028 0.000 1.051 126 Q CA 1.178 57.003 55.803 0.037 0.000 0.901 126 Q CB 0.758 29.510 28.738 0.023 0.000 1.174 126 Q HN 0.964 nan 8.270 nan 0.000 0.385 127 G N 1.675 110.491 108.800 0.026 0.000 2.179 127 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 127 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 127 G C 0.693 175.607 174.900 0.023 0.000 0.990 127 G CA 0.018 45.131 45.100 0.021 0.000 0.646 127 G HN 0.639 nan 8.290 nan 0.000 0.517 128 c N 0.881 119.498 118.600 0.029 0.000 2.673 128 c HA 0.560 5.129 4.570 -0.002 0.000 0.264 128 c C 2.271 176.375 174.090 0.024 0.000 1.304 128 c CA 0.647 56.992 56.329 0.026 0.000 1.727 128 c CB -0.692 41.836 42.510 0.030 0.000 1.932 128 c HN 2.092 nan 8.230 nan 0.000 0.563 129 G N 1.672 110.487 108.800 0.025 0.000 2.246 129 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.273 129 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.273 129 G C 0.002 174.917 174.900 0.024 0.000 1.055 129 G CA 0.574 45.688 45.100 0.023 0.000 0.851 129 G HN 0.875 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.932 119.914 0.030 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 130 V CA 0.000 62.319 62.300 0.032 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556