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 1gtz_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N -0.051 115.654 115.700 0.008 0.000 2.681 3 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 3 S C 0.873 175.480 174.600 0.011 0.000 1.209 3 S CA -0.720 57.487 58.200 0.011 0.000 0.988 3 S CB 0.767 63.973 63.200 0.011 0.000 1.006 3 S HN 0.474 nan 8.310 nan 0.000 0.558 4 L N 0.955 122.188 121.223 0.017 0.000 2.131 4 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 4 L C 2.793 179.674 176.870 0.019 0.000 1.092 4 L CA 2.043 56.897 54.840 0.023 0.000 0.759 4 L CB -1.314 40.769 42.059 0.040 0.000 0.903 4 L HN 0.964 nan 8.230 nan 0.000 0.435 5 A N -0.971 121.859 122.820 0.017 0.000 2.014 5 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 5 A C 1.987 179.571 177.584 -0.001 0.000 1.163 5 A CA 1.779 53.823 52.037 0.011 0.000 0.652 5 A CB -0.605 18.402 19.000 0.012 0.000 0.808 5 A HN 0.594 nan 8.150 nan 0.000 0.449 6 N N -1.331 117.365 118.700 -0.006 0.000 2.325 6 N HA 0.422 5.161 4.740 -0.000 0.000 0.182 6 N C -0.055 175.434 175.510 -0.035 0.000 1.088 6 N CA 0.389 53.429 53.050 -0.016 0.000 0.879 6 N CB 0.494 38.974 38.487 -0.011 0.000 0.983 6 N HN 0.450 nan 8.380 nan 0.000 0.471 7 A N 0.860 123.656 122.820 -0.040 0.000 2.604 7 A HA 0.486 4.806 4.320 -0.000 0.000 0.295 7 A C -2.830 174.707 177.584 -0.077 0.000 1.067 7 A CA -1.194 50.790 52.037 -0.088 0.000 0.683 7 A CB 1.208 20.153 19.000 -0.091 0.000 1.281 7 A HN -0.190 nan 8.150 nan 0.000 0.407 8 P HA 0.442 nan 4.420 nan 0.000 0.274 8 P C -0.581 176.748 177.300 0.049 0.000 1.237 8 P CA -0.072 62.995 63.100 -0.056 0.000 0.793 8 P CB 0.519 32.166 31.700 -0.087 0.000 0.977 9 I N 2.037 122.668 120.570 0.102 0.000 2.441 9 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 9 I C 1.169 177.397 176.117 0.184 0.000 1.049 9 I CA -0.503 60.877 61.300 0.133 0.000 1.381 9 I CB 0.485 38.540 38.000 0.092 0.000 1.409 9 I HN 0.262 nan 8.210 nan 0.000 0.523 10 M N 7.539 127.236 119.600 0.162 0.000 2.162 10 M HA 0.377 4.857 4.480 -0.000 0.000 0.356 10 M C -0.992 175.292 176.300 -0.027 0.000 1.303 10 M CA -0.054 55.252 55.300 0.009 0.000 1.116 10 M CB 0.392 32.835 32.600 -0.261 0.000 1.632 10 M HN 0.423 nan 8.290 nan 0.000 0.469 11 I N 7.546 128.077 120.570 -0.065 0.000 2.354 11 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 11 I C -0.799 175.145 176.117 -0.288 0.000 1.007 11 I CA -0.433 60.791 61.300 -0.127 0.000 1.167 11 I CB 0.788 38.739 38.000 -0.082 0.000 1.320 11 I HN 0.761 nan 8.210 nan 0.000 0.458 12 L N 6.590 127.708 121.223 -0.175 0.000 2.334 12 L HA 0.544 4.884 4.340 -0.000 0.000 0.276 12 L C -0.162 176.653 176.870 -0.092 0.000 1.014 12 L CA -0.568 54.204 54.840 -0.112 0.000 0.815 12 L CB 1.906 43.968 42.059 0.005 0.000 1.268 12 L HN 0.545 nan 8.230 nan 0.000 0.428 13 N N 1.455 120.125 118.700 -0.049 0.000 2.430 13 N HA 0.331 5.071 4.740 -0.000 0.000 0.290 13 N C -0.268 175.265 175.510 0.038 0.000 1.063 13 N CA -0.288 52.752 53.050 -0.017 0.000 0.883 13 N CB 2.665 41.113 38.487 -0.064 0.000 1.465 13 N HN 0.767 nan 8.380 nan 0.000 0.493 14 G N 1.626 110.438 108.800 0.020 0.000 2.508 14 G HA2 0.339 4.299 3.960 -0.000 0.000 0.278 14 G HA3 0.339 4.299 3.960 -0.000 0.000 0.278 14 G C -2.448 172.404 174.900 -0.080 0.000 1.389 14 G CA -0.794 44.306 45.100 -0.001 0.000 1.050 14 G HN 0.251 nan 8.290 nan 0.000 0.522 15 P HA -0.001 nan 4.420 nan 0.000 0.267 15 P C -0.051 177.144 177.300 -0.175 0.000 1.200 15 P CA 0.219 63.177 63.100 -0.236 0.000 0.772 15 P CB 0.665 32.097 31.700 -0.447 0.000 0.855 16 N N -0.282 118.338 118.700 -0.133 0.000 2.951 16 N HA -0.189 4.551 4.740 -0.000 0.000 0.218 16 N C 1.222 176.671 175.510 -0.102 0.000 0.858 16 N CA 1.193 54.178 53.050 -0.108 0.000 1.050 16 N CB -1.779 36.639 38.487 -0.115 0.000 1.012 16 N HN 0.413 nan 8.380 nan 0.000 0.611 17 L N 2.090 123.258 121.223 -0.092 0.000 2.349 17 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 17 L C 2.230 179.088 176.870 -0.021 0.000 1.130 17 L CA 1.440 56.242 54.840 -0.063 0.000 0.791 17 L CB -0.528 41.515 42.059 -0.026 0.000 0.918 17 L HN 0.401 nan 8.230 nan 0.000 0.444 18 N N 1.184 119.877 118.700 -0.012 0.000 2.205 18 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 18 N C 1.451 176.958 175.510 -0.004 0.000 1.015 18 N CA 1.380 54.435 53.050 0.008 0.000 0.862 18 N CB -0.440 38.054 38.487 0.012 0.000 0.986 18 N HN 0.417 nan 8.380 nan 0.000 0.429 19 L N 0.621 121.832 121.223 -0.021 0.000 2.629 19 L HA 0.254 4.593 4.340 -0.000 0.000 0.230 19 L C 0.438 177.298 176.870 -0.017 0.000 1.151 19 L CA -0.627 54.203 54.840 -0.016 0.000 0.924 19 L CB -0.289 41.761 42.059 -0.016 0.000 1.137 19 L HN 0.077 nan 8.230 nan 0.000 0.457 20 L N 1.004 122.211 121.223 -0.028 0.000 2.490 20 L HA 0.289 4.629 4.340 -0.000 0.000 0.274 20 L C 1.226 178.100 176.870 0.008 0.000 1.201 20 L CA 1.423 56.251 54.840 -0.020 0.000 0.869 20 L CB 0.588 42.635 42.059 -0.020 0.000 1.123 20 L HN 0.334 nan 8.230 nan 0.000 0.484 21 G N 2.679 111.500 108.800 0.034 0.000 2.268 21 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 21 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 21 G C 0.839 175.758 174.900 0.032 0.000 1.010 21 G CA 0.612 45.733 45.100 0.034 0.000 0.618 21 G HN 0.645 nan 8.290 nan 0.000 0.516 22 Q N -0.154 119.663 119.800 0.028 0.000 2.394 22 Q HA 0.614 4.954 4.340 -0.000 0.000 0.218 22 Q C 1.199 177.221 176.000 0.038 0.000 0.907 22 Q CA 0.846 56.664 55.803 0.025 0.000 0.919 22 Q CB 0.750 29.497 28.738 0.015 0.000 1.051 22 Q HN 0.875 nan 8.270 nan 0.000 0.538 23 A N 0.935 123.786 122.820 0.051 0.000 2.342 23 A HA 0.355 4.675 4.320 -0.000 0.000 0.323 23 A C -0.688 176.974 177.584 0.131 0.000 1.125 23 A CA -0.472 51.607 52.037 0.070 0.000 0.785 23 A CB 0.790 19.823 19.000 0.055 0.000 1.221 23 A HN 0.275 nan 8.150 nan 0.000 0.463 24 Q N 0.644 120.515 119.800 0.118 0.000 2.443 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.337 24 Q C -1.646 174.436 176.000 0.137 0.000 1.401 24 Q CA 0.613 56.495 55.803 0.131 0.000 0.943 24 Q CB -1.127 27.733 28.738 0.203 0.000 1.177 24 Q HN 0.722 nan 8.270 nan 0.000 0.394 25 P HA -0.197 nan 4.420 nan 0.000 0.223 25 P C 1.117 178.439 177.300 0.035 0.000 1.151 25 P CA 1.360 64.505 63.100 0.076 0.000 0.787 25 P CB 0.110 31.840 31.700 0.051 0.000 0.788 26 E N 0.282 120.485 120.200 0.005 0.000 2.358 26 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 26 E C 1.808 178.362 176.600 -0.077 0.000 1.010 26 E CA 0.689 57.074 56.400 -0.025 0.000 0.856 26 E CB -0.788 28.898 29.700 -0.023 0.000 0.795 26 E HN 0.332 nan 8.360 nan 0.000 0.504 27 I N -1.096 119.389 120.570 -0.142 0.000 2.947 27 I HA -0.028 4.142 4.170 -0.000 0.000 0.263 27 I C 1.244 177.149 176.117 -0.353 0.000 1.130 27 I CA 0.431 61.516 61.300 -0.359 0.000 1.448 27 I CB 0.120 37.723 38.000 -0.662 0.000 1.222 27 I HN -0.076 nan 8.210 nan 0.000 0.453 28 Y N 1.151 121.468 120.300 0.028 0.000 2.531 28 Y HA 0.476 5.026 4.550 0.000 0.000 0.249 28 Y C 1.152 177.074 175.900 0.035 0.000 1.168 28 Y CA 0.063 58.186 58.100 0.039 0.000 1.226 28 Y CB 0.461 38.949 38.460 0.046 0.000 1.177 28 Y HN 0.201 nan 8.280 nan 0.000 0.527 29 G N 0.247 109.126 108.800 0.132 0.000 2.796 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.571 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.571 29 G C 0.406 175.353 174.900 0.078 0.000 1.370 29 G CA -0.101 45.051 45.100 0.086 0.000 0.856 29 G HN 0.136 nan 8.290 nan 0.000 0.538 30 S N 0.221 115.950 115.700 0.047 0.000 2.540 30 S HA 0.216 4.686 4.470 -0.000 0.000 0.218 30 S C 0.402 175.014 174.600 0.020 0.000 0.977 30 S CA 0.228 58.448 58.200 0.033 0.000 0.918 30 S CB 0.220 63.433 63.200 0.022 0.000 0.806 30 S HN 0.625 nan 8.310 nan 0.000 0.496 31 D N 3.524 123.934 120.400 0.017 0.000 2.382 31 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 31 D C 0.731 177.024 176.300 -0.011 0.000 1.120 31 D CA 0.422 54.419 54.000 -0.005 0.000 0.890 31 D CB 1.157 41.950 40.800 -0.013 0.000 1.201 31 D HN 0.295 nan 8.370 nan 0.000 0.433 32 T N -0.977 113.558 114.554 -0.032 0.000 2.862 32 T HA 0.152 4.502 4.350 -0.000 0.000 0.276 32 T C 1.282 175.942 174.700 -0.066 0.000 0.974 32 T CA -0.808 61.270 62.100 -0.037 0.000 0.966 32 T CB 0.916 69.761 68.868 -0.039 0.000 1.072 32 T HN 0.065 nan 8.240 nan 0.000 0.538 33 L N 1.214 122.408 121.223 -0.048 0.000 2.083 33 L HA 0.122 4.461 4.340 -0.000 0.000 0.209 33 L C 2.844 179.608 176.870 -0.176 0.000 1.083 33 L CA 2.187 57.000 54.840 -0.045 0.000 0.752 33 L CB -1.620 40.474 42.059 0.058 0.000 0.899 33 L HN 0.965 nan 8.230 nan 0.000 0.433 34 A N -0.970 121.758 122.820 -0.153 0.000 1.902 34 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 34 A C 1.986 179.425 177.584 -0.243 0.000 1.181 34 A CA 1.811 53.719 52.037 -0.216 0.000 0.623 34 A CB -0.659 18.261 19.000 -0.133 0.000 0.818 34 A HN 0.471 nan 8.150 nan 0.000 0.443 35 D N -0.079 120.218 120.400 -0.172 0.000 2.123 35 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 35 D C 2.093 178.271 176.300 -0.204 0.000 0.992 35 D CA 1.576 55.484 54.000 -0.154 0.000 0.833 35 D CB -0.519 40.222 40.800 -0.099 0.000 0.954 35 D HN 0.242 nan 8.370 nan 0.000 0.455 36 V N 1.133 120.895 119.914 -0.254 0.000 2.295 36 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 36 V C 2.502 178.335 176.094 -0.435 0.000 1.049 36 V CA 1.859 63.961 62.300 -0.330 0.000 1.024 36 V CB -0.528 31.034 31.823 -0.435 0.000 0.648 36 V HN 0.219 nan 8.190 nan 0.000 0.447 37 E N 0.357 120.067 120.200 -0.818 0.000 2.085 37 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 37 E C 2.219 178.550 176.600 -0.448 0.000 0.994 37 E CA 1.553 57.294 56.400 -1.099 0.000 0.801 37 E CB -0.272 28.628 29.700 -1.333 0.000 0.743 37 E HN 0.570 nan 8.360 nan 0.000 0.453 38 A N 0.833 123.463 122.820 -0.317 0.000 1.933 38 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 38 A C 2.200 179.713 177.584 -0.119 0.000 1.175 38 A CA 1.202 53.132 52.037 -0.178 0.000 0.628 38 A CB -0.643 18.273 19.000 -0.140 0.000 0.814 38 A HN 0.328 nan 8.150 nan 0.000 0.444 39 L N -0.887 120.263 121.223 -0.122 0.000 2.083 39 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 39 L C 2.708 179.569 176.870 -0.016 0.000 1.083 39 L CA 1.307 56.110 54.840 -0.061 0.000 0.752 39 L CB -0.604 41.419 42.059 -0.060 0.000 0.899 39 L HN 0.507 nan 8.230 nan 0.000 0.433 40 C N -1.345 117.946 119.300 -0.016 0.000 2.453 40 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 40 C C 2.796 177.816 174.990 0.049 0.000 1.262 40 C CA 0.274 59.330 59.018 0.063 0.000 1.718 40 C CB -0.476 27.353 27.740 0.149 0.000 2.031 40 C HN 0.329 nan 8.230 nan 0.000 0.480 41 V N 1.428 121.343 119.914 0.001 0.000 2.287 41 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 41 V C 2.541 178.642 176.094 0.013 0.000 1.053 41 V CA 2.355 64.656 62.300 0.001 0.000 1.027 41 V CB -0.693 31.107 31.823 -0.040 0.000 0.646 41 V HN 0.605 nan 8.190 nan 0.000 0.447 42 K N 0.120 120.521 120.400 0.001 0.000 2.057 42 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 42 K C 2.156 178.777 176.600 0.035 0.000 1.050 42 K CA 1.516 57.807 56.287 0.007 0.000 0.935 42 K CB -0.317 32.180 32.500 -0.006 0.000 0.715 42 K HN 0.418 nan 8.250 nan 0.000 0.439 43 A N 0.868 123.726 122.820 0.063 0.000 1.930 43 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 43 A C 2.274 179.967 177.584 0.182 0.000 1.175 43 A CA 1.607 53.716 52.037 0.120 0.000 0.627 43 A CB -0.642 18.439 19.000 0.135 0.000 0.815 43 A HN 0.476 nan 8.150 nan 0.000 0.443 44 A N -0.107 122.796 122.820 0.139 0.000 1.930 44 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 44 A C 2.462 180.119 177.584 0.121 0.000 1.175 44 A CA 1.754 53.881 52.037 0.150 0.000 0.627 44 A CB -0.910 18.151 19.000 0.102 0.000 0.815 44 A HN 0.989 nan 8.150 nan 0.000 0.443 45 A N 0.122 122.980 122.820 0.065 0.000 1.908 45 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 45 A C 2.416 179.995 177.584 -0.008 0.000 1.181 45 A CA 2.028 54.081 52.037 0.026 0.000 0.627 45 A CB -0.987 18.018 19.000 0.007 0.000 0.818 45 A HN 1.136 nan 8.150 nan 0.000 0.445 46 A N -1.846 120.946 122.820 -0.046 0.000 2.178 46 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 46 A C 1.643 179.013 177.584 -0.357 0.000 1.157 46 A CA 1.332 53.260 52.037 -0.181 0.000 0.689 46 A CB -0.651 18.224 19.000 -0.207 0.000 0.787 46 A HN 0.679 nan 8.150 nan 0.000 0.465 47 H N -1.666 117.416 119.070 0.021 0.000 2.672 47 H HA 0.277 4.833 4.556 -0.000 0.000 0.277 47 H C 1.461 176.798 175.328 0.016 0.000 1.074 47 H CA 0.442 56.502 56.048 0.021 0.000 1.173 47 H CB 0.236 30.014 29.762 0.027 0.000 1.558 47 H HN 0.582 nan 8.280 nan 0.000 0.539 48 G N 1.080 109.919 108.800 0.066 0.000 2.160 48 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.251 48 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.251 48 G C 0.603 175.536 174.900 0.055 0.000 1.008 48 G CA 0.330 45.458 45.100 0.046 0.000 0.724 48 G HN 0.708 nan 8.290 nan 0.000 0.514 49 G N -1.463 107.382 108.800 0.075 0.000 2.735 49 G HA2 0.988 4.948 3.960 -0.000 0.000 0.301 49 G HA3 0.988 4.948 3.960 -0.000 0.000 0.301 49 G C -0.083 174.844 174.900 0.047 0.000 1.279 49 G CA 0.531 45.667 45.100 0.061 0.000 1.019 49 G HN 1.336 nan 8.290 nan 0.000 0.497 50 T N -3.002 111.574 114.554 0.037 0.000 2.887 50 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 50 T C -0.368 174.361 174.700 0.049 0.000 1.087 50 T CA -0.366 61.752 62.100 0.031 0.000 1.009 50 T CB 1.372 70.245 68.868 0.009 0.000 1.203 50 T HN 1.524 nan 8.240 nan 0.000 0.518 51 V N -1.587 118.362 119.914 0.058 0.000 3.001 51 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 51 V C -1.539 174.613 176.094 0.096 0.000 1.099 51 V CA -0.858 61.499 62.300 0.096 0.000 0.989 51 V CB 1.995 33.897 31.823 0.132 0.000 1.040 51 V HN 1.021 nan 8.190 nan 0.000 0.434 52 D N 2.058 122.533 120.400 0.126 0.000 2.420 52 D HA 0.353 4.993 4.640 -0.000 0.000 0.255 52 D C -1.524 174.817 176.300 0.068 0.000 1.185 52 D CA -0.232 53.829 54.000 0.101 0.000 0.904 52 D CB 1.133 42.041 40.800 0.180 0.000 1.102 52 D HN 0.589 nan 8.370 nan 0.000 0.534 53 F N 3.979 123.889 119.950 -0.067 0.000 2.404 53 F HA 0.507 5.034 4.527 -0.000 0.000 0.354 53 F C -0.039 175.687 175.800 -0.123 0.000 1.122 53 F CA -0.403 57.553 58.000 -0.074 0.000 1.080 53 F CB 0.555 39.522 39.000 -0.056 0.000 1.131 53 F HN 0.137 nan 8.300 nan 0.000 0.471 54 R N 4.204 124.494 120.500 -0.350 0.000 2.808 54 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 54 R C -1.534 174.701 176.300 -0.110 0.000 0.995 54 R CA -1.202 54.737 56.100 -0.269 0.000 0.917 54 R CB 2.302 32.167 30.300 -0.726 0.000 1.217 54 R HN 0.503 nan 8.270 nan 0.000 0.471 55 Q N 1.436 121.320 119.800 0.140 0.000 2.359 55 Q HA 0.509 4.849 4.340 -0.000 0.000 0.274 55 Q C -1.746 174.454 176.000 0.332 0.000 1.074 55 Q CA -0.305 55.613 55.803 0.192 0.000 0.810 55 Q CB 2.705 31.511 28.738 0.114 0.000 1.342 55 Q HN 0.630 nan 8.270 nan 0.000 0.427 56 S N 2.542 118.368 115.700 0.209 0.000 2.537 56 S HA 0.428 4.898 4.470 -0.000 0.000 0.270 56 S C -0.360 174.225 174.600 -0.025 0.000 1.142 56 S CA -0.498 57.749 58.200 0.078 0.000 0.870 56 S CB 1.002 64.114 63.200 -0.147 0.000 1.112 56 S HN 0.686 nan 8.310 nan 0.000 0.466 57 N N 1.716 120.318 118.700 -0.163 0.000 2.463 57 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 57 N C -0.419 174.972 175.510 -0.197 0.000 1.078 57 N CA 0.628 53.523 53.050 -0.259 0.000 0.902 57 N CB -0.103 38.165 38.487 -0.365 0.000 0.970 57 N HN 0.596 nan 8.380 nan 0.000 0.451 58 H N 0.470 119.572 119.070 0.053 0.000 2.504 58 H HA 0.114 4.670 4.556 -0.000 0.000 0.322 58 H C 0.896 176.148 175.328 -0.127 0.000 1.055 58 H CA -0.245 55.791 56.048 -0.020 0.000 1.231 58 H CB 1.957 31.638 29.762 -0.134 0.000 1.417 58 H HN 0.200 nan 8.280 nan 0.000 0.472 59 E N 3.127 123.218 120.200 -0.183 0.000 2.085 59 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 59 E C 1.907 178.314 176.600 -0.322 0.000 0.994 59 E CA 1.239 57.333 56.400 -0.509 0.000 0.801 59 E CB -0.064 29.143 29.700 -0.820 0.000 0.743 59 E HN 0.888 nan 8.360 nan 0.000 0.453 60 G N 0.531 109.186 108.800 -0.242 0.000 2.448 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G C 1.376 176.091 174.900 -0.308 0.000 1.135 60 G CA 0.690 45.646 45.100 -0.240 0.000 0.784 60 G HN 0.375 nan 8.290 nan 0.000 0.543 61 E N 0.154 120.138 120.200 -0.361 0.000 2.028 61 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 61 E C 2.474 178.589 176.600 -0.808 0.000 0.988 61 E CA 0.563 56.576 56.400 -0.644 0.000 0.799 61 E CB -0.223 29.057 29.700 -0.701 0.000 0.755 61 E HN 0.415 nan 8.360 nan 0.000 0.447 62 L N 0.461 121.365 121.223 -0.531 0.000 2.043 62 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 62 L C 2.589 179.327 176.870 -0.220 0.000 1.075 62 L CA 1.050 55.717 54.840 -0.289 0.000 0.752 62 L CB -0.611 41.382 42.059 -0.110 0.000 0.891 62 L HN 0.124 nan 8.230 nan 0.000 0.432 63 V N -0.112 119.630 119.914 -0.287 0.000 2.252 63 V HA -0.358 3.761 4.120 -0.000 0.000 0.249 63 V C 2.228 178.003 176.094 -0.532 0.000 1.056 63 V CA 2.212 64.292 62.300 -0.367 0.000 1.022 63 V CB -0.564 31.060 31.823 -0.332 0.000 0.641 63 V HN 0.463 nan 8.190 nan 0.000 0.445 64 D N -1.165 118.987 120.400 -0.413 0.000 2.133 64 D HA -0.194 4.445 4.640 -0.000 0.000 0.195 64 D C 1.937 178.240 176.300 0.006 0.000 0.997 64 D CA 1.330 55.180 54.000 -0.249 0.000 0.840 64 D CB -0.267 40.421 40.800 -0.186 0.000 0.947 64 D HN 0.551 nan 8.370 nan 0.000 0.452 65 W N 0.858 122.071 121.300 -0.144 0.000 2.388 65 W HA 0.082 4.742 4.660 -0.000 0.000 0.294 65 W C 2.354 178.796 176.519 -0.130 0.000 1.212 65 W CA -0.103 57.173 57.345 -0.115 0.000 1.271 65 W CB -1.067 28.330 29.460 -0.105 0.000 1.126 65 W HN 0.032 nan 8.180 nan 0.000 0.535 66 I N -0.888 119.728 120.570 0.076 0.000 2.315 66 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 66 I C 2.266 178.455 176.117 0.120 0.000 1.117 66 I CA 1.376 62.698 61.300 0.038 0.000 1.404 66 I CB -0.616 37.384 38.000 0.001 0.000 1.071 66 I HN 0.042 nan 8.210 nan 0.000 0.419 67 H N -0.094 119.002 119.070 0.042 0.000 2.353 67 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 67 H C 2.219 177.576 175.328 0.048 0.000 1.090 67 H CA 1.335 57.405 56.048 0.037 0.000 1.327 67 H CB 0.074 29.855 29.762 0.032 0.000 1.383 67 H HN 0.371 nan 8.280 nan 0.000 0.508 68 E N 1.069 121.378 120.200 0.182 0.000 2.051 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 68 E C 2.453 179.118 176.600 0.108 0.000 0.991 68 E CA 0.877 57.356 56.400 0.133 0.000 0.799 68 E CB -0.075 29.695 29.700 0.118 0.000 0.748 68 E HN 0.448 nan 8.360 nan 0.000 0.449 69 A N 1.724 124.535 122.820 -0.015 0.000 1.940 69 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 69 A C 2.203 179.850 177.584 0.105 0.000 1.176 69 A CA 1.707 53.710 52.037 -0.057 0.000 0.631 69 A CB -0.716 18.179 19.000 -0.174 0.000 0.814 69 A HN 0.321 nan 8.150 nan 0.000 0.446 70 R N -0.339 120.215 120.500 0.089 0.000 2.117 70 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 70 R C 1.458 177.807 176.300 0.082 0.000 1.143 70 R CA 1.992 58.141 56.100 0.082 0.000 0.968 70 R CB -0.309 30.039 30.300 0.080 0.000 0.863 70 R HN 0.542 nan 8.270 nan 0.000 0.444 71 L N -0.730 120.552 121.223 0.099 0.000 2.515 71 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 71 L C 1.156 178.082 176.870 0.094 0.000 1.079 71 L CA 0.151 55.040 54.840 0.082 0.000 0.857 71 L CB 0.130 42.233 42.059 0.074 0.000 1.050 71 L HN 0.148 nan 8.230 nan 0.000 0.476 72 N N -1.823 116.977 118.700 0.167 0.000 2.166 72 N HA 0.122 4.862 4.740 -0.000 0.000 0.213 72 N C -0.292 175.219 175.510 0.002 0.000 1.222 72 N CA 0.081 53.199 53.050 0.113 0.000 0.900 72 N CB 0.987 39.571 38.487 0.161 0.000 1.055 72 N HN 0.280 nan 8.380 nan 0.000 0.515 73 H N -0.865 118.212 119.070 0.012 0.000 2.771 73 H HA 0.242 4.798 4.556 -0.000 0.000 0.367 73 H C 1.023 176.358 175.328 0.011 0.000 1.172 73 H CA -0.966 55.088 56.048 0.009 0.000 1.186 73 H CB 1.460 31.225 29.762 0.005 0.000 1.790 73 H HN 0.053 nan 8.280 nan 0.000 0.556 74 C N -0.437 118.933 119.300 0.117 0.000 2.696 74 C HA 0.712 5.171 4.460 -0.000 0.000 0.264 74 C C 0.923 175.952 174.990 0.065 0.000 1.288 74 C CA 0.476 59.533 59.018 0.066 0.000 1.717 74 C CB -1.189 26.573 27.740 0.036 0.000 1.893 74 C HN 0.938 nan 8.230 nan 0.000 0.577 75 G N -0.126 108.727 108.800 0.088 0.000 2.325 75 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 75 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 75 G C -1.856 173.074 174.900 0.050 0.000 1.448 75 G CA -0.698 44.435 45.100 0.055 0.000 0.838 75 G HN 0.280 nan 8.290 nan 0.000 0.579 76 I N 0.256 120.840 120.570 0.023 0.000 2.498 76 I HA 0.498 4.667 4.170 -0.000 0.000 0.290 76 I C -0.438 175.676 176.117 -0.004 0.000 1.032 76 I CA -1.181 60.120 61.300 0.001 0.000 1.073 76 I CB 2.342 40.335 38.000 -0.012 0.000 1.251 76 I HN 0.249 nan 8.210 nan 0.000 0.426 77 V N 7.226 127.137 119.914 -0.005 0.000 2.357 77 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 77 V C -0.319 175.745 176.094 -0.049 0.000 1.018 77 V CA -0.503 61.786 62.300 -0.017 0.000 0.841 77 V CB 1.934 33.775 31.823 0.030 0.000 0.991 77 V HN 0.518 nan 8.190 nan 0.000 0.437 78 I N 4.591 125.108 120.570 -0.089 0.000 2.498 78 I HA 0.545 4.714 4.170 -0.000 0.000 0.290 78 I C -0.719 175.294 176.117 -0.174 0.000 1.032 78 I CA -0.503 60.740 61.300 -0.095 0.000 1.073 78 I CB 1.968 39.932 38.000 -0.060 0.000 1.251 78 I HN 0.587 nan 8.210 nan 0.000 0.426 79 N N 8.850 127.464 118.700 -0.142 0.000 2.707 79 N HA 0.431 5.171 4.740 -0.000 0.000 0.235 79 N C -2.283 173.188 175.510 -0.066 0.000 1.028 79 N CA -2.461 50.490 53.050 -0.165 0.000 0.906 79 N CB 1.436 39.858 38.487 -0.108 0.000 1.131 79 N HN 0.305 nan 8.380 nan 0.000 0.509 80 P HA 0.085 nan 4.420 nan 0.000 0.237 80 P C 0.489 177.784 177.300 -0.008 0.000 1.178 80 P CA 0.643 63.749 63.100 0.009 0.000 0.766 80 P CB 0.186 31.902 31.700 0.027 0.000 0.876 81 A N 0.484 123.300 122.820 -0.007 0.000 5.584 81 A HA -0.301 4.018 4.320 -0.000 0.000 0.303 81 A C 2.026 179.570 177.584 -0.067 0.000 1.923 81 A CA 1.729 53.753 52.037 -0.023 0.000 0.717 81 A CB -2.137 16.809 19.000 -0.091 0.000 1.281 81 A HN 0.280 nan 8.150 nan 0.000 0.379 82 A N -2.386 120.368 122.820 -0.110 0.000 1.978 82 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 82 A C 1.819 179.389 177.584 -0.025 0.000 1.170 82 A CA 2.300 54.329 52.037 -0.012 0.000 0.636 82 A CB -0.847 18.097 19.000 -0.093 0.000 0.810 82 A HN 1.041 nan 8.150 nan 0.000 0.448 83 Y N 0.437 120.736 120.300 -0.002 0.000 2.569 83 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 83 Y C 2.698 178.578 175.900 -0.033 0.000 1.144 83 Y CA 0.371 58.468 58.100 -0.005 0.000 1.321 83 Y CB -0.149 38.300 38.460 -0.018 0.000 0.982 83 Y HN 0.304 nan 8.280 nan 0.000 0.558 84 S N -0.932 114.735 115.700 -0.055 0.000 2.382 84 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 84 S C 1.277 175.791 174.600 -0.145 0.000 1.027 84 S CA 1.116 59.228 58.200 -0.148 0.000 0.991 84 S CB -0.240 62.779 63.200 -0.300 0.000 0.823 84 S HN 0.576 nan 8.310 nan 0.000 0.469 85 H N 0.368 119.571 119.070 0.220 0.000 2.563 85 H HA 0.189 4.745 4.556 0.000 0.000 0.264 85 H C 2.056 177.617 175.328 0.388 0.000 0.957 85 H CA 1.502 57.693 56.048 0.238 0.000 1.173 85 H CB -0.082 29.818 29.762 0.231 0.000 1.420 85 H HN 0.608 nan 8.280 nan 0.000 0.551 86 T N -3.899 110.924 114.554 0.449 0.000 2.969 86 T HA 0.122 4.471 4.350 -0.000 0.000 0.258 86 T C 0.859 175.681 174.700 0.202 0.000 0.962 86 T CA -0.201 62.129 62.100 0.384 0.000 0.903 86 T CB 0.032 69.070 68.868 0.283 0.000 1.177 86 T HN 0.025 nan 8.240 nan 0.000 0.511 87 S N 1.604 117.405 115.700 0.169 0.000 2.466 87 S HA 0.460 4.930 4.470 -0.000 0.000 0.313 87 S C 1.191 175.667 174.600 -0.208 0.000 1.078 87 S CA -0.582 57.578 58.200 -0.067 0.000 1.115 87 S CB 0.334 63.492 63.200 -0.070 0.000 1.006 87 S HN 0.254 nan 8.310 nan 0.000 0.487 88 V N 5.064 124.713 119.914 -0.442 0.000 2.490 88 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 88 V C 2.667 178.639 176.094 -0.202 0.000 1.061 88 V CA 2.171 64.204 62.300 -0.446 0.000 1.064 88 V CB -1.061 30.490 31.823 -0.453 0.000 0.670 88 V HN 0.883 nan 8.190 nan 0.000 0.461 89 A N -0.207 122.508 122.820 -0.176 0.000 1.969 89 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 89 A C 2.174 179.694 177.584 -0.107 0.000 1.169 89 A CA 1.586 53.544 52.037 -0.132 0.000 0.635 89 A CB -0.409 18.497 19.000 -0.157 0.000 0.810 89 A HN 0.513 nan 8.150 nan 0.000 0.445 90 I N -0.922 119.584 120.570 -0.108 0.000 2.286 90 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 90 I C 2.401 178.505 176.117 -0.022 0.000 1.104 90 I CA 0.874 62.133 61.300 -0.069 0.000 1.397 90 I CB -0.270 37.699 38.000 -0.051 0.000 1.072 90 I HN 0.410 nan 8.210 nan 0.000 0.417 91 L N 1.183 122.403 121.223 -0.005 0.000 1.971 91 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 91 L C 2.001 178.883 176.870 0.020 0.000 1.072 91 L CA 2.142 57.000 54.840 0.031 0.000 0.758 91 L CB -0.957 41.139 42.059 0.062 0.000 0.889 91 L HN 0.189 nan 8.230 nan 0.000 0.433 92 D N -0.192 120.208 120.400 0.000 0.000 2.149 92 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 92 D C 2.167 178.493 176.300 0.043 0.000 0.990 92 D CA 1.587 55.594 54.000 0.013 0.000 0.839 92 D CB -0.234 40.563 40.800 -0.004 0.000 0.948 92 D HN 0.567 nan 8.370 nan 0.000 0.460 93 A N 0.710 123.558 122.820 0.048 0.000 1.877 93 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 93 A C 2.434 180.073 177.584 0.092 0.000 1.186 93 A CA 1.022 53.122 52.037 0.106 0.000 0.620 93 A CB -0.845 18.157 19.000 0.003 0.000 0.822 93 A HN 0.233 nan 8.150 nan 0.000 0.443 94 L N -0.447 120.806 121.223 0.049 0.000 2.079 94 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 94 L C 2.117 179.013 176.870 0.043 0.000 1.081 94 L CA 1.681 56.547 54.840 0.043 0.000 0.752 94 L CB -0.724 41.352 42.059 0.029 0.000 0.896 94 L HN 0.492 nan 8.230 nan 0.000 0.433 95 N N -0.881 117.843 118.700 0.041 0.000 2.520 95 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 95 N C 1.656 177.183 175.510 0.029 0.000 1.068 95 N CA 1.265 54.335 53.050 0.034 0.000 0.911 95 N CB 0.029 38.534 38.487 0.031 0.000 0.961 95 N HN 0.474 nan 8.380 nan 0.000 0.446 96 T N -2.442 112.133 114.554 0.036 0.000 3.055 96 T HA 0.030 4.379 4.350 -0.000 0.000 0.265 96 T C 0.941 175.652 174.700 0.019 0.000 1.111 96 T CA 0.187 62.297 62.100 0.016 0.000 1.118 96 T CB -0.394 68.472 68.868 -0.003 0.000 0.909 96 T HN 0.080 nan 8.240 nan 0.000 0.501 97 C N 3.680 123.000 119.300 0.034 0.000 2.183 97 C HA 0.366 4.826 4.460 -0.000 0.000 0.409 97 C C 0.476 175.481 174.990 0.026 0.000 1.022 97 C CA -1.570 57.468 59.018 0.034 0.000 1.367 97 C CB -2.041 25.724 27.740 0.043 0.000 1.650 97 C HN 0.461 nan 8.230 nan 0.000 0.499 98 D N 1.444 121.856 120.400 0.019 0.000 2.402 98 D HA 0.302 4.942 4.640 -0.000 0.000 0.268 98 D C 1.415 177.725 176.300 0.017 0.000 1.294 98 D CA 1.989 55.998 54.000 0.016 0.000 0.945 98 D CB 0.057 40.863 40.800 0.011 0.000 1.112 98 D HN 0.890 nan 8.370 nan 0.000 0.517 99 G N 3.132 111.943 108.800 0.017 0.000 2.205 99 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.261 99 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.261 99 G C 0.369 175.280 174.900 0.018 0.000 0.980 99 G CA 0.306 45.416 45.100 0.016 0.000 0.632 99 G HN 0.599 nan 8.290 nan 0.000 0.533 100 L N 2.787 124.023 121.223 0.022 0.000 2.410 100 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 100 L C -1.606 175.277 176.870 0.021 0.000 1.144 100 L CA -1.807 53.048 54.840 0.026 0.000 0.863 100 L CB 0.182 42.261 42.059 0.033 0.000 1.140 100 L HN -0.032 nan 8.230 nan 0.000 0.463 101 P HA 0.085 nan 4.420 nan 0.000 0.264 101 P C -1.278 176.029 177.300 0.012 0.000 1.193 101 P CA 0.099 63.207 63.100 0.012 0.000 0.763 101 P CB 0.582 32.287 31.700 0.010 0.000 0.810 102 V N 4.770 124.688 119.914 0.006 0.000 2.577 102 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 102 V C -0.216 175.871 176.094 -0.011 0.000 1.042 102 V CA -0.620 61.679 62.300 -0.001 0.000 0.872 102 V CB 2.454 34.277 31.823 0.001 0.000 0.998 102 V HN 0.186 nan 8.190 nan 0.000 0.423 103 V N 3.946 123.847 119.914 -0.022 0.000 2.409 103 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 103 V C -0.029 176.018 176.094 -0.079 0.000 1.020 103 V CA -0.621 61.658 62.300 -0.035 0.000 0.848 103 V CB 1.789 33.600 31.823 -0.020 0.000 0.990 103 V HN 0.946 nan 8.190 nan 0.000 0.430 104 E N 3.673 123.812 120.200 -0.102 0.000 2.227 104 E HA 0.592 4.942 4.350 -0.000 0.000 0.282 104 E C -1.487 174.946 176.600 -0.279 0.000 1.015 104 E CA -0.350 55.938 56.400 -0.188 0.000 0.823 104 E CB 1.752 31.354 29.700 -0.164 0.000 1.081 104 E HN 0.483 nan 8.360 nan 0.000 0.396 105 V N 5.362 125.023 119.914 -0.423 0.000 2.588 105 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 105 V C -0.798 174.948 176.094 -0.580 0.000 1.042 105 V CA -0.797 61.226 62.300 -0.461 0.000 0.877 105 V CB 1.809 33.262 31.823 -0.616 0.000 0.996 105 V HN 0.701 nan 8.190 nan 0.000 0.425 106 H N 4.634 123.639 119.070 -0.108 0.000 2.529 106 H HA 0.490 5.046 4.556 0.000 0.000 0.348 106 H C 0.779 176.113 175.328 0.009 0.000 1.079 106 H CA -0.537 55.487 56.048 -0.039 0.000 1.198 106 H CB 2.442 32.202 29.762 -0.003 0.000 1.521 106 H HN 0.488 nan 8.280 nan 0.000 0.514 107 I N 1.295 121.977 120.570 0.187 0.000 2.142 107 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 107 I C 1.361 177.591 176.117 0.189 0.000 1.078 107 I CA 1.176 62.603 61.300 0.212 0.000 1.343 107 I CB 0.015 38.205 38.000 0.316 0.000 1.046 107 I HN 0.431 nan 8.210 nan 0.000 0.405 108 S N 1.021 116.853 115.700 0.219 0.000 2.617 108 S HA 0.128 4.597 4.470 -0.000 0.000 0.269 108 S C 0.119 174.749 174.600 0.049 0.000 1.292 108 S CA -0.741 57.506 58.200 0.079 0.000 1.010 108 S CB 1.139 64.336 63.200 -0.005 0.000 0.944 108 S HN 0.242 nan 8.310 nan 0.000 0.536 109 N N 1.592 120.291 118.700 -0.002 0.000 2.555 109 N HA 0.114 4.854 4.740 -0.000 0.000 0.244 109 N C 1.134 176.577 175.510 -0.112 0.000 1.114 109 N CA -0.793 52.250 53.050 -0.012 0.000 0.963 109 N CB -0.435 38.066 38.487 0.023 0.000 1.276 109 N HN 0.772 nan 8.380 nan 0.000 0.510 110 I N 0.312 120.735 120.570 -0.245 0.000 2.423 110 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 110 I C 0.868 176.773 176.117 -0.354 0.000 1.151 110 I CA 1.124 62.223 61.300 -0.335 0.000 1.421 110 I CB -0.340 37.383 38.000 -0.461 0.000 1.079 110 I HN 0.351 nan 8.210 nan 0.000 0.431 111 H N 1.457 120.436 119.070 -0.151 0.000 2.559 111 H HA 0.049 4.604 4.556 -0.001 0.000 0.273 111 H C 1.372 176.538 175.328 -0.271 0.000 1.000 111 H CA 0.854 56.692 56.048 -0.350 0.000 1.195 111 H CB -0.103 29.504 29.762 -0.259 0.000 1.368 111 H HN 0.665 nan 8.280 nan 0.000 0.592 112 Q N 0.249 120.016 119.800 -0.054 0.000 2.282 112 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 112 Q C 0.771 176.768 176.000 -0.005 0.000 0.878 112 Q CA -0.068 55.722 55.803 -0.023 0.000 0.944 112 Q CB 1.007 29.729 28.738 -0.027 0.000 1.100 112 Q HN 0.359 nan 8.270 nan 0.000 0.509 113 R N 0.590 121.085 120.500 -0.008 0.000 2.596 113 R HA 0.244 4.584 4.340 -0.000 0.000 0.216 113 R C -0.186 176.050 176.300 -0.107 0.000 1.348 113 R CA -0.802 55.249 56.100 -0.081 0.000 1.009 113 R CB 0.286 30.486 30.300 -0.167 0.000 1.947 113 R HN -0.039 nan 8.270 nan 0.000 0.526 114 E N 1.339 121.328 120.200 -0.350 0.000 2.418 114 E HA -0.003 4.346 4.350 -0.000 0.000 0.261 114 E C -1.904 174.226 176.600 -0.783 0.000 1.070 114 E CA -1.041 55.062 56.400 -0.496 0.000 0.931 114 E CB 0.029 29.355 29.700 -0.624 0.000 0.954 114 E HN 0.250 nan 8.360 nan 0.000 0.439 115 P HA -0.147 nan 4.420 nan 0.000 0.218 115 P C 0.794 177.706 177.300 -0.647 0.000 1.148 115 P CA 0.970 63.461 63.100 -1.015 0.000 0.822 115 P CB -0.034 31.422 31.700 -0.407 0.000 0.784 116 F N -0.561 119.180 119.950 -0.348 0.000 2.408 116 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 116 F C 1.583 177.157 175.800 -0.376 0.000 1.090 116 F CA 0.798 58.649 58.000 -0.248 0.000 1.427 116 F CB -1.181 37.721 39.000 -0.163 0.000 1.070 116 F HN -0.214 nan 8.300 nan 0.000 0.549 117 R N -0.334 119.629 120.500 -0.895 0.000 2.297 117 R HA 0.078 4.418 4.340 -0.000 0.000 0.197 117 R C 1.488 177.601 176.300 -0.312 0.000 0.943 117 R CA 0.579 56.130 56.100 -0.916 0.000 1.038 117 R CB -0.663 29.160 30.300 -0.796 0.000 0.957 117 R HN 0.547 nan 8.270 nan 0.000 0.484 118 H N -0.984 117.948 119.070 -0.230 0.000 2.457 118 H HA -0.043 4.513 4.556 -0.001 0.000 0.294 118 H C 0.648 176.010 175.328 0.056 0.000 1.064 118 H CA 0.447 56.454 56.048 -0.068 0.000 1.330 118 H CB 0.200 29.966 29.762 0.007 0.000 1.395 118 H HN 0.132 nan 8.280 nan 0.000 0.541 119 H N 0.432 119.571 119.070 0.115 0.000 2.469 119 H HA 0.316 4.872 4.556 -0.000 0.000 0.342 119 H C -1.048 174.357 175.328 0.128 0.000 1.115 119 H CA -0.406 55.683 56.048 0.070 0.000 1.204 119 H CB 2.010 31.757 29.762 -0.025 0.000 1.492 119 H HN 0.035 nan 8.280 nan 0.000 0.499 120 S N 4.135 119.439 115.700 -0.659 0.000 2.502 120 S HA 0.206 4.676 4.470 -0.000 0.000 0.304 120 S C 0.199 174.327 174.600 -0.786 0.000 1.097 120 S CA -0.631 57.273 58.200 -0.493 0.000 1.045 120 S CB 0.640 63.769 63.200 -0.119 0.000 1.019 120 S HN 0.621 nan 8.310 nan 0.000 0.481 121 Y N 3.169 123.287 120.300 -0.303 0.000 2.181 121 Y HA -0.109 4.442 4.550 0.000 0.000 0.288 121 Y C 2.435 178.307 175.900 -0.046 0.000 1.146 121 Y CA 1.408 59.468 58.100 -0.067 0.000 1.164 121 Y CB -0.316 38.181 38.460 0.061 0.000 0.982 121 Y HN 0.571 nan 8.280 nan 0.000 0.515 122 V N -0.091 119.878 119.914 0.092 0.000 2.469 122 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 122 V C 2.404 178.514 176.094 0.028 0.000 1.064 122 V CA 2.073 64.405 62.300 0.055 0.000 1.066 122 V CB -0.998 30.840 31.823 0.025 0.000 0.667 122 V HN 0.605 nan 8.190 nan 0.000 0.461 123 S N 0.390 116.091 115.700 0.001 0.000 2.419 123 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 123 S C 1.787 176.402 174.600 0.025 0.000 1.016 123 S CA 1.151 59.357 58.200 0.010 0.000 0.974 123 S CB -0.389 62.818 63.200 0.011 0.000 0.786 123 S HN 0.708 nan 8.310 nan 0.000 0.492 124 Q N 0.706 120.530 119.800 0.040 0.000 2.364 124 Q HA 0.062 4.402 4.340 -0.000 0.000 0.207 124 Q C 2.016 178.048 176.000 0.053 0.000 0.970 124 Q CA 1.145 56.985 55.803 0.061 0.000 0.888 124 Q CB -0.376 28.421 28.738 0.098 0.000 0.951 124 Q HN 0.672 nan 8.270 nan 0.000 0.469 125 R N 0.957 121.485 120.500 0.047 0.000 2.257 125 R HA 0.277 4.616 4.340 -0.000 0.000 0.195 125 R C 0.157 176.471 176.300 0.025 0.000 0.921 125 R CA 0.727 56.850 56.100 0.038 0.000 1.069 125 R CB -0.175 30.151 30.300 0.042 0.000 1.115 125 R HN 0.066 nan 8.270 nan 0.000 0.571 126 A N 1.640 124.470 122.820 0.018 0.000 2.540 126 A HA 0.024 4.344 4.320 -0.000 0.000 0.239 126 A C 0.273 177.861 177.584 0.007 0.000 1.061 126 A CA 0.390 52.431 52.037 0.005 0.000 0.758 126 A CB 0.061 19.056 19.000 -0.008 0.000 0.991 126 A HN 0.507 nan 8.150 nan 0.000 0.502 127 D N 2.032 122.434 120.400 0.004 0.000 2.117 127 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 127 D C 1.022 177.323 176.300 0.002 0.000 0.987 127 D CA 2.006 56.008 54.000 0.004 0.000 0.829 127 D CB 0.108 40.910 40.800 0.002 0.000 0.961 127 D HN 0.678 nan 8.370 nan 0.000 0.460 128 G N -0.295 108.504 108.800 -0.002 0.000 2.524 128 G HA2 0.507 4.466 3.960 -0.000 0.000 0.310 128 G HA3 0.507 4.466 3.960 -0.000 0.000 0.310 128 G C -1.220 173.677 174.900 -0.004 0.000 1.279 128 G CA -0.359 44.741 45.100 -0.001 0.000 0.974 128 G HN -0.035 nan 8.290 nan 0.000 0.484 129 V N 1.099 121.017 119.914 0.007 0.000 2.577 129 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 129 V C -0.467 175.650 176.094 0.038 0.000 1.042 129 V CA -0.706 61.602 62.300 0.012 0.000 0.872 129 V CB 1.648 33.502 31.823 0.052 0.000 0.998 129 V HN 0.598 nan 8.190 nan 0.000 0.423 130 V N 3.509 123.435 119.914 0.021 0.000 2.495 130 V HA 0.945 5.064 4.120 -0.000 0.000 0.298 130 V C 0.167 176.314 176.094 0.088 0.000 1.031 130 V CA -0.299 62.043 62.300 0.071 0.000 0.871 130 V CB 1.772 33.653 31.823 0.095 0.000 0.988 130 V HN 1.072 nan 8.190 nan 0.000 0.432 131 A N 2.783 125.689 122.820 0.144 0.000 2.515 131 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 131 A C 0.725 178.392 177.584 0.138 0.000 1.059 131 A CA -0.022 52.115 52.037 0.168 0.000 0.698 131 A CB 1.612 20.736 19.000 0.207 0.000 1.289 131 A HN 2.061 nan 8.150 nan 0.000 0.404 132 G N -0.455 108.416 108.800 0.119 0.000 2.166 132 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 132 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 132 G C 0.681 175.638 174.900 0.096 0.000 0.986 132 G CA 0.626 45.782 45.100 0.093 0.000 0.683 132 G HN 1.307 nan 8.290 nan 0.000 0.527 133 C N 1.156 120.521 119.300 0.107 0.000 2.525 133 C HA 0.612 5.072 4.460 -0.000 0.000 0.313 133 C C 1.992 177.007 174.990 0.041 0.000 1.311 133 C CA 0.257 59.339 59.018 0.106 0.000 1.725 133 C CB -1.496 26.360 27.740 0.194 0.000 1.926 133 C HN 1.865 nan 8.230 nan 0.000 0.595 134 G N 1.317 110.158 108.800 0.067 0.000 2.641 134 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.254 134 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.254 134 G C 0.767 175.728 174.900 0.101 0.000 1.315 134 G CA 0.433 45.580 45.100 0.078 0.000 0.907 134 G HN 1.003 nan 8.290 nan 0.000 0.572 135 V N -1.955 118.027 119.914 0.113 0.000 2.913 135 V HA -0.002 4.118 4.120 -0.000 0.000 0.260 135 V C 2.430 178.584 176.094 0.100 0.000 1.098 135 V CA 2.824 65.235 62.300 0.184 0.000 1.121 135 V CB -0.476 31.392 31.823 0.075 0.000 0.714 135 V HN 0.851 nan 8.190 nan 0.000 0.487 136 Q N 1.407 121.164 119.800 -0.072 0.000 2.226 136 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 136 Q C 2.125 177.794 176.000 -0.552 0.000 0.975 136 Q CA 1.776 57.392 55.803 -0.313 0.000 0.866 136 Q CB -0.560 27.952 28.738 -0.377 0.000 0.915 136 Q HN 0.734 nan 8.270 nan 0.000 0.440 137 G N -0.799 107.837 108.800 -0.273 0.000 2.509 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 137 G C 0.655 175.490 174.900 -0.108 0.000 1.124 137 G CA 0.420 45.396 45.100 -0.208 0.000 0.776 137 G HN 0.397 nan 8.290 nan 0.000 0.547 138 Y N 0.201 120.446 120.300 -0.093 0.000 2.314 138 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 138 Y C 2.863 178.757 175.900 -0.009 0.000 1.129 138 Y CA 0.531 58.622 58.100 -0.014 0.000 1.201 138 Y CB -0.126 38.352 38.460 0.030 0.000 0.999 138 Y HN 0.065 nan 8.280 nan 0.000 0.541 139 V N -0.400 119.553 119.914 0.065 0.000 2.295 139 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 139 V C 2.037 178.226 176.094 0.158 0.000 1.049 139 V CA 1.831 64.161 62.300 0.049 0.000 1.024 139 V CB -0.850 30.952 31.823 -0.036 0.000 0.648 139 V HN 0.382 nan 8.190 nan 0.000 0.447 140 F N 0.908 120.900 119.950 0.070 0.000 2.095 140 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 140 F C 2.576 178.387 175.800 0.018 0.000 1.104 140 F CA 0.988 59.010 58.000 0.037 0.000 1.232 140 F CB -1.044 37.971 39.000 0.024 0.000 0.987 140 F HN 0.285 nan 8.300 nan 0.000 0.475 141 G N 0.552 109.460 108.800 0.181 0.000 2.553 141 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 141 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 141 G C 1.678 176.625 174.900 0.079 0.000 1.195 141 G CA 1.461 46.613 45.100 0.086 0.000 0.779 141 G HN 0.227 nan 8.290 nan 0.000 0.577 142 V N 0.819 120.795 119.914 0.103 0.000 2.295 142 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 142 V C 2.714 178.821 176.094 0.021 0.000 1.049 142 V CA 2.388 64.736 62.300 0.080 0.000 1.024 142 V CB -0.614 31.278 31.823 0.115 0.000 0.648 142 V HN 0.511 nan 8.190 nan 0.000 0.447 143 E N -0.222 120.010 120.200 0.052 0.000 2.118 143 E HA -0.295 4.054 4.350 -0.000 0.000 0.195 143 E C 2.394 178.954 176.600 -0.067 0.000 0.992 143 E CA 1.429 57.816 56.400 -0.023 0.000 0.804 143 E CB -0.188 29.575 29.700 0.105 0.000 0.741 143 E HN 0.320 nan 8.360 nan 0.000 0.458 144 R N 0.819 121.317 120.500 -0.005 0.000 2.115 144 R HA -0.074 4.265 4.340 -0.000 0.000 0.226 144 R C 1.995 178.276 176.300 -0.032 0.000 1.100 144 R CA 0.855 56.945 56.100 -0.017 0.000 0.980 144 R CB -0.229 30.075 30.300 0.006 0.000 0.875 144 R HN 0.110 nan 8.270 nan 0.000 0.445 145 I N 0.590 121.144 120.570 -0.026 0.000 2.252 145 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 145 I C 2.149 178.232 176.117 -0.056 0.000 1.102 145 I CA 1.502 62.788 61.300 -0.023 0.000 1.385 145 I CB -1.496 36.504 38.000 -0.000 0.000 1.064 145 I HN 0.251 nan 8.210 nan 0.000 0.414 146 A N 0.975 123.723 122.820 -0.121 0.000 1.883 146 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 146 A C 2.585 180.087 177.584 -0.137 0.000 1.186 146 A CA 2.270 54.185 52.037 -0.204 0.000 0.624 146 A CB -0.907 17.757 19.000 -0.559 0.000 0.822 146 A HN 0.409 nan 8.150 nan 0.000 0.444 147 A N -0.495 122.252 122.820 -0.121 0.000 1.902 147 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 147 A C 2.169 179.733 177.584 -0.034 0.000 1.181 147 A CA 1.563 53.563 52.037 -0.061 0.000 0.623 147 A CB -0.578 18.395 19.000 -0.046 0.000 0.818 147 A HN 0.478 nan 8.150 nan 0.000 0.443 148 L N -1.094 120.111 121.223 -0.030 0.000 2.156 148 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 148 L C 2.863 179.728 176.870 -0.009 0.000 1.095 148 L CA 0.772 55.603 54.840 -0.015 0.000 0.770 148 L CB -0.366 41.687 42.059 -0.010 0.000 0.914 148 L HN 0.423 nan 8.230 nan 0.000 0.439 149 A N 0.073 122.885 122.820 -0.012 0.000 2.168 149 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 149 A C 1.387 178.972 177.584 0.001 0.000 1.152 149 A CA 0.834 52.869 52.037 -0.002 0.000 0.716 149 A CB -0.703 18.296 19.000 -0.001 0.000 0.794 149 A HN 0.355 nan 8.150 nan 0.000 0.465 150 G N 0.000 108.799 108.800 -0.002 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.102 45.100 0.004 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925