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 3h6s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MASLEDGTYR LRAVTTSNPD PGVGGEYATV EGARQPVKAE PSTPPFFERQ DATA SEQUENCE IWQVTRNSDG QSTIKYQGLN APFEYGFSYD QXEQNAPVXA GDPKEYILQL DATA SEQUENCE VPSTTDVYII RAPIQRVGVD VEVGVQGNNL VYKFFPVDGS GGDRPAWRFT DATA SEQUENCE RE 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N -0.044 122.824 122.820 0.079 0.000 2.609 2 A HA 0.919 5.239 4.320 0.000 0.000 0.291 2 A C -1.083 176.565 177.584 0.106 0.000 1.096 2 A CA -0.668 51.438 52.037 0.115 0.000 0.684 2 A CB 1.756 20.861 19.000 0.174 0.000 1.282 2 A HN 0.328 nan 8.150 nan 0.000 0.412 3 S N 1.104 116.850 115.700 0.077 0.000 2.516 3 S HA 0.429 4.900 4.470 0.000 0.000 0.268 3 S C -0.617 173.988 174.600 0.008 0.000 1.251 3 S CA -0.285 57.927 58.200 0.019 0.000 1.153 3 S CB 0.117 63.328 63.200 0.018 0.000 1.009 3 S HN 0.517 nan 8.310 nan 0.000 0.479 4 L N 3.222 124.383 121.223 -0.103 0.000 2.290 4 L HA 0.296 4.637 4.340 0.000 0.000 0.284 4 L C 0.702 177.534 176.870 -0.063 0.000 1.078 4 L CA -0.324 54.421 54.840 -0.160 0.000 0.815 4 L CB 0.704 42.413 42.059 -0.583 0.000 1.162 4 L HN 0.544 nan 8.230 nan 0.000 0.435 5 E N 2.300 122.540 120.200 0.067 0.000 2.404 5 E HA 0.014 4.364 4.350 0.000 0.000 0.261 5 E C -0.883 175.804 176.600 0.146 0.000 1.074 5 E CA -0.512 55.944 56.400 0.093 0.000 0.917 5 E CB 0.785 30.551 29.700 0.109 0.000 0.965 5 E HN 0.444 nan 8.360 nan 0.000 0.433 6 D N 0.336 120.794 120.400 0.096 0.000 2.414 6 D HA 0.424 5.064 4.640 0.000 0.000 0.242 6 D C 0.272 176.660 176.300 0.147 0.000 1.129 6 D CA 0.639 54.705 54.000 0.110 0.000 0.885 6 D CB 1.246 42.079 40.800 0.055 0.000 1.198 6 D HN 0.579 nan 8.370 nan 0.000 0.437 7 G N 0.054 108.973 108.800 0.198 0.000 2.327 7 G HA2 0.282 4.242 3.960 0.000 0.000 0.291 7 G HA3 0.282 4.242 3.960 0.000 0.000 0.291 7 G C -1.201 173.759 174.900 0.101 0.000 1.290 7 G CA -0.757 44.384 45.100 0.069 0.000 0.857 7 G HN 0.365 nan 8.290 nan 0.000 0.520 8 T N 0.776 115.267 114.554 -0.104 0.000 2.767 8 T HA 0.701 5.051 4.350 0.000 0.000 0.284 8 T C -1.263 173.330 174.700 -0.177 0.000 0.973 8 T CA 0.172 62.249 62.100 -0.040 0.000 0.996 8 T CB 0.386 69.202 68.868 -0.085 0.000 0.927 8 T HN 0.358 nan 8.240 nan 0.000 0.456 9 Y N 1.216 121.585 120.300 0.114 0.000 2.576 9 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 9 Y C 0.514 176.518 175.900 0.174 0.000 1.018 9 Y CA -1.401 56.785 58.100 0.142 0.000 1.050 9 Y CB 1.773 40.347 38.460 0.190 0.000 1.280 9 Y HN 0.295 nan 8.280 nan 0.000 0.474 10 R N 1.427 122.124 120.500 0.327 0.000 2.445 10 R HA 0.572 4.912 4.340 0.000 0.000 0.308 10 R C -1.806 174.669 176.300 0.293 0.000 0.961 10 R CA -0.980 55.315 56.100 0.324 0.000 0.862 10 R CB 1.250 31.672 30.300 0.203 0.000 1.144 10 R HN 0.396 nan 8.270 nan 0.000 0.447 11 L N 3.670 125.034 121.223 0.234 0.000 2.295 11 L HA 0.385 4.725 4.340 0.000 0.000 0.281 11 L C 0.203 177.183 176.870 0.184 0.000 1.018 11 L CA -0.071 54.740 54.840 -0.047 0.000 0.841 11 L CB 1.109 42.872 42.059 -0.493 0.000 1.218 11 L HN 0.351 nan 8.230 nan 0.000 0.424 12 R N 2.640 123.144 120.500 0.007 0.000 2.265 12 R HA 0.682 5.022 4.340 0.000 0.000 0.314 12 R C -0.193 175.870 176.300 -0.395 0.000 1.053 12 R CA -0.473 55.365 56.100 -0.437 0.000 0.931 12 R CB 0.930 30.956 30.300 -0.458 0.000 1.024 12 R HN 0.704 nan 8.270 nan 0.000 0.457 13 A N 4.180 126.625 122.820 -0.626 0.000 2.454 13 A HA 0.401 4.721 4.320 0.000 0.000 0.260 13 A C -0.339 176.845 177.584 -0.666 0.000 1.106 13 A CA -0.282 51.105 52.037 -1.083 0.000 0.780 13 A CB 0.710 19.167 19.000 -0.905 0.000 1.044 13 A HN 0.571 nan 8.150 nan 0.000 0.498 14 V N 1.497 121.008 119.914 -0.673 0.000 3.109 14 V HA 0.757 4.878 4.120 0.000 0.000 0.311 14 V C 0.191 176.074 176.094 -0.352 0.000 1.389 14 V CA -0.246 61.824 62.300 -0.384 0.000 1.034 14 V CB 2.300 33.956 31.823 -0.278 0.000 1.105 14 V HN 0.972 nan 8.190 nan 0.000 0.477 15 T N -0.874 113.543 114.554 -0.228 0.000 2.853 15 T HA 0.268 4.618 4.350 0.000 0.000 0.311 15 T C 0.471 175.088 174.700 -0.139 0.000 1.307 15 T CA 0.395 62.385 62.100 -0.183 0.000 1.019 15 T CB 1.793 70.573 68.868 -0.147 0.000 1.264 15 T HN 0.737 nan 8.240 nan 0.000 0.497 16 T N 0.826 115.302 114.554 -0.129 0.000 2.788 16 T HA -0.052 4.298 4.350 0.000 0.000 0.268 16 T C 1.910 176.557 174.700 -0.089 0.000 1.044 16 T CA 1.981 64.015 62.100 -0.110 0.000 1.139 16 T CB -0.191 68.603 68.868 -0.123 0.000 0.867 16 T HN 0.462 nan 8.240 nan 0.000 0.454 17 S N 1.094 116.745 115.700 -0.083 0.000 2.461 17 S HA 0.076 4.546 4.470 0.000 0.000 0.228 17 S C 1.019 175.582 174.600 -0.061 0.000 1.005 17 S CA 0.347 58.508 58.200 -0.064 0.000 0.942 17 S CB -0.021 63.147 63.200 -0.055 0.000 0.776 17 S HN 0.378 nan 8.310 nan 0.000 0.514 18 N N 0.721 119.377 118.700 -0.073 0.000 2.752 18 N HA 0.243 4.983 4.740 0.000 0.000 0.260 18 N C -2.409 173.052 175.510 -0.082 0.000 1.562 18 N CA -1.812 51.197 53.050 -0.068 0.000 0.788 18 N CB 1.170 39.618 38.487 -0.065 0.000 1.192 18 N HN -0.001 nan 8.380 nan 0.000 0.503 19 P HA 0.013 nan 4.420 nan 0.000 0.230 19 P C -0.514 176.752 177.300 -0.058 0.000 1.158 19 P CA 0.890 63.946 63.100 -0.074 0.000 0.769 19 P CB 0.479 32.141 31.700 -0.063 0.000 0.807 20 D N -0.458 119.914 120.400 -0.047 0.000 2.330 20 D HA 0.233 4.873 4.640 0.000 0.000 0.249 20 D C -2.064 174.217 176.300 -0.031 0.000 1.306 20 D CA -1.726 52.255 54.000 -0.030 0.000 0.956 20 D CB 0.671 41.466 40.800 -0.009 0.000 1.261 20 D HN -0.204 nan 8.370 nan 0.000 0.544 21 P HA 0.252 nan 4.420 nan 0.000 0.226 21 P C 0.525 177.815 177.300 -0.018 0.000 1.153 21 P CA 0.695 63.772 63.100 -0.038 0.000 0.777 21 P CB 0.319 31.983 31.700 -0.060 0.000 0.794 22 G N -1.124 107.674 108.800 -0.004 0.000 2.306 22 G HA2 -0.008 3.952 3.960 0.000 0.000 0.262 22 G HA3 -0.008 3.952 3.960 0.000 0.000 0.262 22 G C -0.535 174.382 174.900 0.027 0.000 1.263 22 G CA -0.459 44.647 45.100 0.011 0.000 1.088 22 G HN 0.259 nan 8.290 nan 0.000 0.489 23 V N -0.289 119.645 119.914 0.034 0.000 3.133 23 V HA 0.784 4.904 4.120 0.000 0.000 0.305 23 V C 1.619 177.750 176.094 0.062 0.000 1.084 23 V CA 1.333 63.665 62.300 0.053 0.000 1.089 23 V CB 0.696 32.547 31.823 0.046 0.000 1.073 23 V HN 3.088 nan 8.190 nan 0.000 0.477 24 G N 1.426 110.285 108.800 0.097 0.000 2.498 24 G HA2 0.381 4.342 3.960 0.000 0.000 0.245 24 G HA3 0.381 4.342 3.960 0.000 0.000 0.245 24 G C 1.024 176.007 174.900 0.138 0.000 1.204 24 G CA 0.257 45.427 45.100 0.116 0.000 0.933 24 G HN 3.206 nan 8.290 nan 0.000 0.574 25 G N -1.386 107.462 108.800 0.080 0.000 2.610 25 G HA2 0.392 4.352 3.960 0.000 0.000 0.304 25 G HA3 0.392 4.352 3.960 0.000 0.000 0.304 25 G C -0.548 174.365 174.900 0.020 0.000 1.309 25 G CA 0.884 45.983 45.100 -0.002 0.000 0.906 25 G HN 1.484 nan 8.290 nan 0.000 0.521 26 E N -1.158 118.939 120.200 -0.171 0.000 2.288 26 E HA 0.699 5.049 4.350 0.000 0.000 0.268 26 E C -1.327 175.042 176.600 -0.385 0.000 0.885 26 E CA -0.647 55.681 56.400 -0.121 0.000 0.767 26 E CB 1.826 31.475 29.700 -0.086 0.000 1.220 26 E HN 0.494 nan 8.360 nan 0.000 0.427 27 Y N -0.036 120.322 120.300 0.096 0.000 2.499 27 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 27 Y C -0.060 175.970 175.900 0.216 0.000 0.987 27 Y CA -1.223 56.988 58.100 0.186 0.000 1.044 27 Y CB 1.925 40.489 38.460 0.174 0.000 1.245 27 Y HN 0.575 nan 8.280 nan 0.000 0.461 28 A N 1.815 124.864 122.820 0.381 0.000 2.522 28 A HA 0.479 4.799 4.320 0.000 0.000 0.256 28 A C -0.357 177.556 177.584 0.547 0.000 1.086 28 A CA 0.288 52.465 52.037 0.233 0.000 0.763 28 A CB -0.513 18.373 19.000 -0.189 0.000 1.024 28 A HN 0.651 nan 8.150 nan 0.000 0.502 29 T N 2.650 117.442 114.554 0.398 0.000 2.879 29 T HA 0.369 4.719 4.350 0.000 0.000 0.290 29 T C -0.385 174.457 174.700 0.238 0.000 0.993 29 T CA -0.433 61.867 62.100 0.333 0.000 0.975 29 T CB 1.407 70.391 68.868 0.194 0.000 0.981 29 T HN 0.570 nan 8.240 nan 0.000 0.439 30 V N 3.234 123.192 119.914 0.075 0.000 2.614 30 V HA 0.306 4.426 4.120 0.000 0.000 0.291 30 V C 0.069 176.098 176.094 -0.108 0.000 1.049 30 V CA 0.097 62.331 62.300 -0.109 0.000 1.038 30 V CB 1.073 32.500 31.823 -0.660 0.000 0.980 30 V HN 0.844 nan 8.190 nan 0.000 0.481 31 E N 4.509 124.667 120.200 -0.070 0.000 3.575 31 E HA 0.409 4.759 4.350 0.000 0.000 0.201 31 E C 0.113 176.671 176.600 -0.070 0.000 0.999 31 E CA 0.471 56.850 56.400 -0.035 0.000 1.315 31 E CB 0.841 30.550 29.700 0.015 0.000 1.146 31 E HN 1.038 nan 8.360 nan 0.000 0.453 32 G N 0.711 109.438 108.800 -0.122 0.000 2.841 32 G HA2 0.089 4.049 3.960 0.000 0.000 0.684 32 G HA3 0.089 4.049 3.960 0.000 0.000 0.684 32 G C -0.208 174.483 174.900 -0.348 0.000 1.273 32 G CA -0.628 44.386 45.100 -0.143 0.000 0.811 32 G HN 0.311 nan 8.290 nan 0.000 0.631 33 A N 2.486 125.011 122.820 -0.491 0.000 2.566 33 A HA 0.558 4.879 4.320 0.000 0.000 0.245 33 A C 1.691 179.021 177.584 -0.423 0.000 1.056 33 A CA 1.551 53.030 52.037 -0.929 0.000 0.757 33 A CB -0.215 18.556 19.000 -0.381 0.000 0.979 33 A HN 1.999 nan 8.150 nan 0.000 0.508 34 R N -0.407 119.846 120.500 -0.412 0.000 3.951 34 R HA -0.132 4.208 4.340 0.000 0.000 0.352 34 R C -0.538 175.703 176.300 -0.098 0.000 1.178 34 R CA 1.185 57.210 56.100 -0.126 0.000 0.949 34 R CB -1.645 28.663 30.300 0.014 0.000 1.452 34 R HN 0.867 nan 8.270 nan 0.000 0.540 35 Q N 0.454 120.165 119.800 -0.148 0.000 2.257 35 Q HA 0.452 4.792 4.340 0.000 0.000 0.262 35 Q C -2.314 173.643 176.000 -0.071 0.000 0.997 35 Q CA -2.550 53.202 55.803 -0.085 0.000 0.873 35 Q CB 0.909 29.600 28.738 -0.080 0.000 1.312 35 Q HN -0.125 nan 8.270 nan 0.000 0.450 36 P HA -0.041 nan 4.420 nan 0.000 0.265 36 P C -0.563 176.697 177.300 -0.068 0.000 1.187 36 P CA 0.116 63.184 63.100 -0.054 0.000 0.766 36 P CB 0.440 32.117 31.700 -0.039 0.000 0.820 37 V N 4.150 123.995 119.914 -0.115 0.000 2.649 37 V HA 0.166 4.286 4.120 0.000 0.000 0.292 37 V C 0.718 176.753 176.094 -0.098 0.000 1.055 37 V CA 0.062 62.303 62.300 -0.099 0.000 1.023 37 V CB 0.573 32.250 31.823 -0.242 0.000 0.992 37 V HN 0.459 nan 8.190 nan 0.000 0.480 38 K N 2.378 122.763 120.400 -0.024 0.000 2.221 38 K HA 0.784 5.104 4.320 0.000 0.000 0.243 38 K C -0.508 176.094 176.600 0.002 0.000 0.968 38 K CA -0.711 55.560 56.287 -0.026 0.000 0.846 38 K CB 2.173 34.660 32.500 -0.022 0.000 1.141 38 K HN 0.726 nan 8.250 nan 0.000 0.434 39 A N 2.221 125.035 122.820 -0.010 0.000 2.260 39 A HA 0.376 4.696 4.320 0.000 0.000 0.312 39 A C -0.783 176.752 177.584 -0.081 0.000 1.321 39 A CA -0.259 51.791 52.037 0.022 0.000 0.928 39 A CB 0.149 19.169 19.000 0.034 0.000 1.158 39 A HN 0.757 nan 8.150 nan 0.000 0.542 40 E N 2.805 122.955 120.200 -0.082 0.000 2.356 40 E HA 0.480 4.830 4.350 0.000 0.000 0.275 40 E C -2.767 173.804 176.600 -0.049 0.000 0.904 40 E CA -1.960 54.261 56.400 -0.299 0.000 0.757 40 E CB 3.105 32.288 29.700 -0.862 0.000 1.232 40 E HN 0.482 nan 8.360 nan 0.000 0.442 41 P HA -0.043 nan 4.420 nan 0.000 0.272 41 P C -0.273 177.192 177.300 0.276 0.000 1.240 41 P CA -0.216 63.000 63.100 0.194 0.000 0.791 41 P CB 0.893 32.677 31.700 0.139 0.000 0.978 42 S N 0.467 116.320 115.700 0.255 0.000 4.139 42 S HA 0.226 4.697 4.470 0.000 0.000 0.215 42 S C 0.223 174.949 174.600 0.209 0.000 1.390 42 S CA -0.317 57.989 58.200 0.177 0.000 0.885 42 S CB -1.785 61.409 63.200 -0.010 0.000 1.560 42 S HN 0.612 nan 8.310 nan 0.000 0.449 43 T N 1.003 115.737 114.554 0.301 0.000 2.907 43 T HA 0.552 4.902 4.350 0.000 0.000 0.290 43 T C -2.281 172.516 174.700 0.162 0.000 1.066 43 T CA -1.922 60.303 62.100 0.207 0.000 1.012 43 T CB 1.134 70.151 68.868 0.249 0.000 1.184 43 T HN -0.061 nan 8.240 nan 0.000 0.522 44 P HA -0.027 nan 4.420 nan 0.000 0.216 44 P C -1.508 175.731 177.300 -0.101 0.000 1.154 44 P CA 1.335 64.419 63.100 -0.027 0.000 0.865 44 P CB -1.168 30.498 31.700 -0.057 0.000 0.789 45 P HA -0.015 nan 4.420 nan 0.000 0.237 45 P C 0.423 177.233 177.300 -0.816 0.000 1.178 45 P CA 1.175 63.876 63.100 -0.664 0.000 0.766 45 P CB -0.232 30.794 31.700 -1.124 0.000 0.876 46 F N -5.034 114.978 119.950 0.104 0.000 2.835 46 F HA 0.231 4.758 4.527 0.000 0.000 0.341 46 F C 1.706 177.587 175.800 0.134 0.000 0.940 46 F CA -0.539 57.525 58.000 0.107 0.000 1.125 46 F CB -0.662 38.408 39.000 0.117 0.000 0.974 46 F HN -0.271 nan 8.300 nan 0.000 0.601 47 F N 2.491 122.531 119.950 0.150 0.000 2.141 47 F HA -0.251 4.276 4.527 0.000 0.000 0.300 47 F C 2.102 177.930 175.800 0.048 0.000 1.079 47 F CA 1.931 59.973 58.000 0.069 0.000 1.264 47 F CB -0.008 39.004 39.000 0.019 0.000 1.011 47 F HN -0.123 nan 8.300 nan 0.000 0.487 48 E N 0.076 120.327 120.200 0.085 0.000 2.502 48 E HA -0.013 4.337 4.350 0.000 0.000 0.194 48 E C 1.256 177.844 176.600 -0.020 0.000 1.062 48 E CA 0.374 56.748 56.400 -0.043 0.000 0.867 48 E CB -0.183 29.550 29.700 0.056 0.000 0.888 48 E HN 0.542 nan 8.360 nan 0.000 0.510 49 R N 0.409 120.921 120.500 0.020 0.000 2.552 49 R HA 0.196 4.536 4.340 0.000 0.000 0.314 49 R C 0.723 177.015 176.300 -0.013 0.000 1.041 49 R CA 0.049 56.158 56.100 0.016 0.000 1.076 49 R CB 0.399 30.683 30.300 -0.026 0.000 1.290 49 R HN 0.108 nan 8.270 nan 0.000 0.563 50 Q N 0.326 120.104 119.800 -0.037 0.000 2.159 50 Q HA 0.311 4.651 4.340 0.000 0.000 0.217 50 Q C -0.226 175.788 176.000 0.022 0.000 0.818 50 Q CA -0.016 55.837 55.803 0.084 0.000 1.008 50 Q CB 1.076 29.869 28.738 0.092 0.000 1.148 50 Q HN 0.225 nan 8.270 nan 0.000 0.491 51 I N 0.765 121.203 120.570 -0.221 0.000 2.359 51 I HA 0.328 4.498 4.170 0.000 0.000 0.294 51 I C -0.979 174.874 176.117 -0.440 0.000 0.987 51 I CA -0.564 60.617 61.300 -0.199 0.000 1.225 51 I CB 0.796 38.656 38.000 -0.232 0.000 1.366 51 I HN 0.008 nan 8.210 nan 0.000 0.466 52 W N 4.186 125.502 121.300 0.027 0.000 2.915 52 W HA 0.472 5.132 4.660 0.000 0.000 0.337 52 W C -0.438 176.099 176.519 0.030 0.000 1.102 52 W CA -0.692 56.665 57.345 0.021 0.000 1.224 52 W CB 1.230 30.681 29.460 -0.014 0.000 1.416 52 W HN 0.240 nan 8.180 nan 0.000 0.503 53 Q N 1.907 121.827 119.800 0.200 0.000 2.278 53 Q HA 0.631 4.971 4.340 0.000 0.000 0.257 53 Q C -1.415 174.689 176.000 0.173 0.000 0.928 53 Q CA -0.304 55.586 55.803 0.145 0.000 0.932 53 Q CB 1.344 30.105 28.738 0.038 0.000 1.221 53 Q HN 0.387 nan 8.270 nan 0.000 0.434 54 V N 3.905 123.938 119.914 0.200 0.000 2.581 54 V HA 0.721 4.841 4.120 0.000 0.000 0.303 54 V C -0.566 175.565 176.094 0.062 0.000 1.041 54 V CA -0.597 61.758 62.300 0.092 0.000 0.907 54 V CB 2.216 34.044 31.823 0.008 0.000 0.994 54 V HN 0.920 nan 8.190 nan 0.000 0.442 55 T N 4.364 118.927 114.554 0.015 0.000 3.109 55 T HA 0.402 4.752 4.350 0.000 0.000 0.311 55 T C -0.474 174.221 174.700 -0.008 0.000 1.011 55 T CA -0.595 61.513 62.100 0.013 0.000 1.026 55 T CB 1.472 70.356 68.868 0.026 0.000 1.047 55 T HN 0.712 nan 8.240 nan 0.000 0.448 56 R N 2.613 123.101 120.500 -0.020 0.000 2.532 56 R HA 0.626 4.966 4.340 0.000 0.000 0.272 56 R C -0.029 176.265 176.300 -0.009 0.000 1.032 56 R CA -0.460 55.624 56.100 -0.026 0.000 1.089 56 R CB 0.581 30.855 30.300 -0.044 0.000 1.098 56 R HN 0.749 nan 8.270 nan 0.000 0.526 57 N N -0.733 117.963 118.700 -0.007 0.000 2.966 57 N HA 0.040 4.780 4.740 0.000 0.000 0.314 57 N C -0.067 175.442 175.510 -0.002 0.000 1.397 57 N CA -0.646 52.403 53.050 -0.001 0.000 0.776 57 N CB 1.128 39.617 38.487 0.003 0.000 1.576 57 N HN 0.427 nan 8.380 nan 0.000 0.592 58 S N -1.200 114.500 115.700 0.000 0.000 2.442 58 S HA -0.096 4.374 4.470 0.000 0.000 0.236 58 S C 0.378 174.978 174.600 -0.000 0.000 1.007 58 S CA 1.186 59.386 58.200 -0.000 0.000 0.965 58 S CB -0.571 62.630 63.200 0.001 0.000 0.773 58 S HN 0.545 nan 8.310 nan 0.000 0.504 59 D N 0.235 120.635 120.400 -0.000 0.000 2.355 59 D HA 0.159 4.800 4.640 0.000 0.000 0.218 59 D C 1.326 177.625 176.300 -0.001 0.000 1.004 59 D CA 0.850 54.850 54.000 0.000 0.000 0.880 59 D CB 0.020 40.820 40.800 0.001 0.000 0.911 59 D HN 0.560 nan 8.370 nan 0.000 0.528 60 G N 1.632 110.430 108.800 -0.003 0.000 2.171 60 G HA2 -0.258 3.703 3.960 0.000 0.000 0.238 60 G HA3 -0.258 3.703 3.960 0.000 0.000 0.238 60 G C -0.010 174.886 174.900 -0.007 0.000 1.039 60 G CA -0.190 44.906 45.100 -0.007 0.000 0.759 60 G HN 0.314 nan 8.290 nan 0.000 0.501 61 Q N -0.353 119.446 119.800 -0.002 0.000 2.348 61 Q HA 0.728 5.068 4.340 0.000 0.000 0.271 61 Q C -0.322 175.682 176.000 0.007 0.000 1.067 61 Q CA -0.559 55.249 55.803 0.009 0.000 0.839 61 Q CB 2.072 30.819 28.738 0.015 0.000 1.354 61 Q HN 0.320 nan 8.270 nan 0.000 0.447 62 S N 0.305 116.020 115.700 0.024 0.000 2.638 62 S HA 0.707 5.177 4.470 0.000 0.000 0.302 62 S C -0.479 174.176 174.600 0.091 0.000 1.096 62 S CA -0.881 57.328 58.200 0.016 0.000 0.953 62 S CB 1.742 64.902 63.200 -0.068 0.000 1.107 62 S HN 0.687 nan 8.310 nan 0.000 0.503 63 T N -1.349 113.245 114.554 0.066 0.000 2.932 63 T HA 0.796 5.146 4.350 0.000 0.000 0.289 63 T C -0.645 174.077 174.700 0.037 0.000 1.039 63 T CA -0.784 61.383 62.100 0.112 0.000 1.024 63 T CB 0.566 69.489 68.868 0.091 0.000 1.090 63 T HN 0.523 nan 8.240 nan 0.000 0.496 64 I N 1.704 122.277 120.570 0.005 0.000 2.517 64 I HA 0.371 4.541 4.170 0.000 0.000 0.280 64 I C -0.330 175.870 176.117 0.139 0.000 1.061 64 I CA -0.791 60.428 61.300 -0.137 0.000 1.091 64 I CB 1.528 39.017 38.000 -0.851 0.000 1.205 64 I HN 0.523 nan 8.210 nan 0.000 0.459 65 K N 4.585 125.154 120.400 0.281 0.000 2.281 65 K HA 0.534 4.854 4.320 0.000 0.000 0.242 65 K C -1.384 175.395 176.600 0.297 0.000 0.971 65 K CA -0.997 55.484 56.287 0.323 0.000 0.834 65 K CB 2.761 35.334 32.500 0.122 0.000 1.181 65 K HN 0.303 nan 8.250 nan 0.000 0.435 66 Y N 1.279 121.541 120.300 -0.063 0.000 2.387 66 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 66 Y C -1.047 174.603 175.900 -0.418 0.000 1.067 66 Y CA -0.273 57.560 58.100 -0.445 0.000 1.114 66 Y CB 1.657 39.733 38.460 -0.640 0.000 1.208 66 Y HN 0.496 nan 8.280 nan 0.000 0.458 67 Q N 3.013 122.099 119.800 -1.190 0.000 2.359 67 Q HA 0.710 5.050 4.340 0.000 0.000 0.274 67 Q C -1.190 174.115 176.000 -1.159 0.000 1.074 67 Q CA -1.033 54.274 55.803 -0.826 0.000 0.810 67 Q CB 2.543 31.005 28.738 -0.460 0.000 1.342 67 Q HN 0.976 nan 8.270 nan 0.000 0.427 68 G N 1.942 110.358 108.800 -0.640 0.000 2.182 68 G HA2 0.373 4.333 3.960 0.000 0.000 0.293 68 G HA3 0.373 4.333 3.960 0.000 0.000 0.293 68 G C 0.059 174.874 174.900 -0.143 0.000 1.409 68 G CA -0.454 44.433 45.100 -0.356 0.000 1.153 68 G HN 0.673 nan 8.290 nan 0.000 0.586 69 L N 0.616 121.759 121.223 -0.132 0.000 3.547 69 L HA -0.385 3.956 4.340 0.000 0.000 0.055 69 L C 1.192 178.032 176.870 -0.050 0.000 4.230 69 L CA 2.138 56.934 54.840 -0.074 0.000 0.848 69 L CB -0.313 41.722 42.059 -0.040 0.000 3.418 69 L HN 0.530 nan 8.230 nan 0.000 0.681 70 N N 0.715 119.407 118.700 -0.014 0.000 2.546 70 N HA 0.396 5.136 4.740 0.000 0.000 0.286 70 N C -0.319 175.216 175.510 0.043 0.000 1.259 70 N CA 0.608 53.664 53.050 0.011 0.000 0.939 70 N CB 0.540 39.039 38.487 0.020 0.000 1.243 70 N HN 0.418 nan 8.380 nan 0.000 0.511 71 A N 1.624 124.459 122.820 0.025 0.000 2.454 71 A HA 0.268 4.588 4.320 0.000 0.000 0.260 71 A C -1.056 176.587 177.584 0.099 0.000 1.106 71 A CA -0.839 51.240 52.037 0.070 0.000 0.780 71 A CB 0.150 19.102 19.000 -0.080 0.000 1.044 71 A HN 0.136 nan 8.150 nan 0.000 0.498 72 P HA 0.083 nan 4.420 nan 0.000 0.259 72 P C -0.273 177.237 177.300 0.351 0.000 1.480 72 P CA 0.549 63.777 63.100 0.214 0.000 0.842 72 P CB -0.074 31.749 31.700 0.206 0.000 1.513 73 F N 0.366 120.378 119.950 0.104 0.000 2.288 73 F HA 0.185 4.712 4.527 0.000 0.000 0.370 73 F C -0.545 175.309 175.800 0.089 0.000 0.835 73 F CA 0.275 58.361 58.000 0.143 0.000 1.004 73 F CB 0.082 39.269 39.000 0.311 0.000 1.111 73 F HN 0.033 nan 8.300 nan 0.000 0.621 74 E N 1.378 121.660 120.200 0.137 0.000 3.581 74 E HA -0.166 4.184 4.350 0.000 0.000 0.182 74 E C -1.709 174.885 176.600 -0.010 0.000 1.356 74 E CA 0.565 56.966 56.400 0.002 0.000 0.860 74 E CB -1.696 28.078 29.700 0.123 0.000 1.089 74 E HN 0.546 nan 8.360 nan 0.000 0.400 75 Y N 0.244 120.421 120.300 -0.204 0.000 2.598 75 Y HA 0.985 5.535 4.550 0.000 0.000 0.340 75 Y C 0.758 176.691 175.900 0.055 0.000 1.038 75 Y CA -0.395 57.549 58.100 -0.260 0.000 1.100 75 Y CB 1.620 39.590 38.460 -0.817 0.000 1.281 75 Y HN 0.252 nan 8.280 nan 0.000 0.488 76 G N -0.061 108.980 108.800 0.401 0.000 2.634 76 G HA2 0.381 4.341 3.960 0.000 0.000 0.309 76 G HA3 0.381 4.341 3.960 0.000 0.000 0.309 76 G C -1.858 173.368 174.900 0.543 0.000 1.299 76 G CA -1.334 44.085 45.100 0.532 0.000 0.798 76 G HN 0.673 nan 8.290 nan 0.000 0.490 77 F N 1.340 121.420 119.950 0.217 0.000 2.612 77 F HA 0.385 4.913 4.527 0.001 0.000 0.389 77 F C 1.096 177.085 175.800 0.314 0.000 1.055 77 F CA 0.618 58.702 58.000 0.139 0.000 1.232 77 F CB 0.873 39.809 39.000 -0.107 0.000 1.044 77 F HN 0.349 nan 8.300 nan 0.000 0.560 78 S N 4.215 120.164 115.700 0.415 0.000 2.588 78 S HA 0.735 5.206 4.470 0.000 0.000 0.275 78 S C -1.466 173.321 174.600 0.311 0.000 1.130 78 S CA -0.580 57.753 58.200 0.222 0.000 0.855 78 S CB 1.358 64.630 63.200 0.120 0.000 1.116 78 S HN 0.510 nan 8.310 nan 0.000 0.472 79 Y N 0.495 120.914 120.300 0.199 0.000 2.597 79 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 79 Y C -0.148 175.755 175.900 0.005 0.000 1.097 79 Y CA -0.844 57.295 58.100 0.064 0.000 1.037 79 Y CB 0.887 39.178 38.460 -0.282 0.000 1.305 79 Y HN 0.573 nan 8.280 nan 0.000 0.463 80 D N -0.674 119.849 120.400 0.206 0.000 2.874 80 D HA 0.158 4.799 4.640 0.000 0.000 0.165 80 D C -0.158 176.223 176.300 0.135 0.000 1.410 80 D CA 0.620 54.702 54.000 0.137 0.000 1.561 80 D CB 0.495 41.344 40.800 0.082 0.000 1.417 80 D HN 0.509 nan 8.370 nan 0.000 0.196 84 Q N 1.708 121.196 119.800 -0.519 0.000 2.308 84 Q HA 0.011 4.351 4.340 0.000 0.000 0.313 84 Q C -0.152 175.852 176.000 0.006 0.000 1.075 84 Q CA 1.729 57.409 55.803 -0.204 0.000 0.995 84 Q CB -0.076 28.438 28.738 -0.372 0.000 1.107 84 Q HN 0.632 nan 8.270 nan 0.000 0.380 85 N N 0.626 119.395 118.700 0.115 0.000 2.936 85 N HA -0.220 4.520 4.740 0.000 0.000 0.236 85 N C -0.884 174.689 175.510 0.105 0.000 0.930 85 N CA 1.091 54.191 53.050 0.083 0.000 0.966 85 N CB -1.855 36.646 38.487 0.025 0.000 1.090 85 N HN 0.758 nan 8.380 nan 0.000 0.592 86 A N 1.439 124.368 122.820 0.183 0.000 2.540 86 A HA 0.326 4.646 4.320 0.000 0.000 0.239 86 A C -1.655 176.051 177.584 0.204 0.000 1.061 86 A CA -0.337 51.825 52.037 0.208 0.000 0.758 86 A CB 0.078 19.248 19.000 0.282 0.000 0.991 86 A HN 0.101 nan 8.150 nan 0.000 0.502 87 P HA 0.237 nan 4.420 nan 0.000 0.275 87 P C 0.015 177.330 177.300 0.025 0.000 1.228 87 P CA -0.145 62.970 63.100 0.025 0.000 0.786 87 P CB 0.828 32.534 31.700 0.010 0.000 0.927 91 G N -0.452 108.397 108.800 0.081 0.000 3.039 91 G HA2 0.551 4.511 3.960 0.000 0.000 0.159 91 G HA3 0.551 4.511 3.960 0.000 0.000 0.159 91 G C -0.780 174.266 174.900 0.244 0.000 1.284 91 G CA -0.458 44.730 45.100 0.148 0.000 0.996 91 G HN 0.361 nan 8.290 nan 0.000 0.592 92 D N 1.882 122.445 120.400 0.273 0.000 2.401 92 D HA 0.225 4.865 4.640 0.000 0.000 0.254 92 D C -2.192 174.196 176.300 0.146 0.000 1.192 92 D CA -0.473 53.680 54.000 0.256 0.000 0.885 92 D CB 1.203 42.112 40.800 0.182 0.000 1.147 92 D HN -0.096 nan 8.370 nan 0.000 0.478 93 P HA -0.049 nan 4.420 nan 0.000 0.261 93 P C 0.114 177.431 177.300 0.029 0.000 1.183 93 P CA 0.291 63.477 63.100 0.143 0.000 0.761 93 P CB 0.633 32.427 31.700 0.157 0.000 0.785 94 K N 2.609 122.991 120.400 -0.030 0.000 2.267 94 K HA 0.388 4.708 4.320 0.000 0.000 0.236 94 K C 0.344 176.819 176.600 -0.208 0.000 1.030 94 K CA -0.686 55.419 56.287 -0.305 0.000 0.930 94 K CB 1.066 33.001 32.500 -0.940 0.000 1.182 94 K HN 0.447 nan 8.250 nan 0.000 0.474 95 E N 0.656 120.692 120.200 -0.274 0.000 2.204 95 E HA 0.337 4.687 4.350 0.000 0.000 0.276 95 E C -0.928 175.486 176.600 -0.310 0.000 0.974 95 E CA -0.480 55.833 56.400 -0.144 0.000 0.815 95 E CB 1.079 30.753 29.700 -0.043 0.000 1.119 95 E HN 0.309 nan 8.360 nan 0.000 0.393 96 Y N 0.323 120.686 120.300 0.106 0.000 2.576 96 Y HA 0.419 4.969 4.550 0.000 0.000 0.346 96 Y C -0.041 175.876 175.900 0.029 0.000 1.018 96 Y CA -0.968 57.192 58.100 0.101 0.000 1.050 96 Y CB 1.444 39.967 38.460 0.104 0.000 1.280 96 Y HN 0.342 nan 8.280 nan 0.000 0.474 97 I N 3.517 124.198 120.570 0.186 0.000 2.304 97 I HA 0.154 4.324 4.170 0.000 0.000 0.291 97 I C -1.115 175.053 176.117 0.086 0.000 1.018 97 I CA -0.542 60.814 61.300 0.094 0.000 1.260 97 I CB 0.548 38.585 38.000 0.063 0.000 1.390 97 I HN 0.211 nan 8.210 nan 0.000 0.475 98 L N 7.246 128.476 121.223 0.011 0.000 2.282 98 L HA 0.283 4.623 4.340 0.000 0.000 0.287 98 L C 0.160 177.096 176.870 0.109 0.000 1.075 98 L CA 0.237 55.061 54.840 -0.027 0.000 0.839 98 L CB 0.550 42.392 42.059 -0.363 0.000 1.219 98 L HN 0.581 nan 8.230 nan 0.000 0.434 99 Q N 3.045 122.938 119.800 0.156 0.000 2.340 99 Q HA 0.344 4.684 4.340 0.000 0.000 0.259 99 Q C -0.663 175.369 176.000 0.054 0.000 0.964 99 Q CA -1.050 54.817 55.803 0.106 0.000 0.900 99 Q CB 1.531 30.299 28.738 0.049 0.000 1.228 99 Q HN 0.507 nan 8.270 nan 0.000 0.449 100 L N 5.164 126.350 121.223 -0.062 0.000 2.540 100 L HA 0.098 4.438 4.340 0.000 0.000 0.276 100 L C -0.678 176.043 176.870 -0.249 0.000 1.212 100 L CA 0.384 54.989 54.840 -0.392 0.000 0.893 100 L CB 1.034 42.909 42.059 -0.308 0.000 1.138 100 L HN 0.511 nan 8.230 nan 0.000 0.491 101 V N 6.820 126.564 119.914 -0.283 0.000 2.461 101 V HA 0.514 4.634 4.120 0.000 0.000 0.275 101 V C -2.184 173.822 176.094 -0.148 0.000 1.047 101 V CA -1.860 60.341 62.300 -0.165 0.000 0.955 101 V CB 0.630 32.380 31.823 -0.121 0.000 0.988 101 V HN 0.861 nan 8.190 nan 0.000 0.471 102 P HA 0.106 nan 4.420 nan 0.000 0.263 102 P C 0.402 177.658 177.300 -0.073 0.000 1.175 102 P CA 1.023 64.075 63.100 -0.080 0.000 0.761 102 P CB 0.506 32.168 31.700 -0.063 0.000 0.794 103 S N -0.836 114.826 115.700 -0.063 0.000 3.450 103 S HA -0.112 4.358 4.470 0.000 0.000 0.288 103 S C 0.315 174.883 174.600 -0.054 0.000 1.256 103 S CA 1.248 59.418 58.200 -0.050 0.000 0.910 103 S CB -2.110 61.064 63.200 -0.043 0.000 1.090 103 S HN 0.673 nan 8.310 nan 0.000 0.630 104 T N 0.559 115.068 114.554 -0.074 0.000 2.909 104 T HA 0.564 4.915 4.350 0.000 0.000 0.299 104 T C 1.133 175.779 174.700 -0.091 0.000 1.073 104 T CA -0.029 62.023 62.100 -0.079 0.000 0.999 104 T CB 1.911 70.709 68.868 -0.117 0.000 1.098 104 T HN 0.282 nan 8.240 nan 0.000 0.477 105 T N -1.860 112.662 114.554 -0.054 0.000 3.015 105 T HA 0.125 4.475 4.350 0.000 0.000 0.250 105 T C 0.644 175.328 174.700 -0.026 0.000 1.057 105 T CA 0.409 62.488 62.100 -0.035 0.000 1.066 105 T CB 0.077 68.956 68.868 0.018 0.000 0.959 105 T HN 0.637 nan 8.240 nan 0.000 0.488 106 D N 0.472 120.866 120.400 -0.010 0.000 2.594 106 D HA 0.209 4.850 4.640 0.000 0.000 0.256 106 D C -0.446 175.962 176.300 0.180 0.000 1.393 106 D CA -0.371 53.724 54.000 0.159 0.000 0.797 106 D CB -0.232 40.715 40.800 0.245 0.000 1.110 106 D HN 0.290 nan 8.370 nan 0.000 0.495 107 V N 1.433 121.272 119.914 -0.125 0.000 2.370 107 V HA 0.424 4.545 4.120 0.000 0.000 0.279 107 V C -1.020 174.908 176.094 -0.275 0.000 1.029 107 V CA -0.436 61.847 62.300 -0.029 0.000 0.870 107 V CB 0.700 32.493 31.823 -0.051 0.000 0.984 107 V HN 0.056 nan 8.190 nan 0.000 0.451 108 Y N 3.872 124.278 120.300 0.177 0.000 2.462 108 Y HA 0.579 5.129 4.550 0.000 0.000 0.346 108 Y C 0.217 176.240 175.900 0.204 0.000 0.976 108 Y CA -0.854 57.311 58.100 0.109 0.000 1.044 108 Y CB 1.854 40.261 38.460 -0.088 0.000 1.230 108 Y HN 0.428 nan 8.280 nan 0.000 0.455 109 I N 4.555 125.269 120.570 0.240 0.000 2.416 109 I HA 0.182 4.352 4.170 0.000 0.000 0.288 109 I C -0.362 175.910 176.117 0.258 0.000 1.051 109 I CA -0.097 61.337 61.300 0.224 0.000 1.375 109 I CB 0.587 38.642 38.000 0.091 0.000 1.407 109 I HN 0.454 nan 8.210 nan 0.000 0.516 110 I N 7.611 128.364 120.570 0.306 0.000 2.281 110 I HA 0.270 4.440 4.170 0.000 0.000 0.293 110 I C 0.270 176.516 176.117 0.214 0.000 1.085 110 I CA -0.312 61.101 61.300 0.189 0.000 1.257 110 I CB 0.072 38.071 38.000 -0.001 0.000 1.430 110 I HN 0.492 nan 8.210 nan 0.000 0.489 111 R N 4.550 125.183 120.500 0.220 0.000 2.540 111 R HA 0.728 5.068 4.340 0.000 0.000 0.287 111 R C -0.219 176.247 176.300 0.277 0.000 0.980 111 R CA -0.823 55.403 56.100 0.210 0.000 0.966 111 R CB 1.792 32.163 30.300 0.118 0.000 1.106 111 R HN 0.640 nan 8.270 nan 0.000 0.480 112 A N 3.409 126.318 122.820 0.148 0.000 2.363 112 A HA 0.324 4.644 4.320 0.000 0.000 0.270 112 A C -2.073 175.439 177.584 -0.119 0.000 1.121 112 A CA -1.593 50.391 52.037 -0.089 0.000 0.800 112 A CB 0.013 18.786 19.000 -0.378 0.000 1.052 112 A HN 0.406 nan 8.150 nan 0.000 0.493 113 P HA 0.214 nan 4.420 nan 0.000 0.252 113 P C -0.317 176.919 177.300 -0.107 0.000 1.694 113 P CA 0.691 63.746 63.100 -0.075 0.000 1.163 113 P CB -0.142 31.530 31.700 -0.047 0.000 1.934 114 I N 1.168 121.674 120.570 -0.108 0.000 3.817 114 I HA 0.107 4.277 4.170 0.000 0.000 0.322 114 I C 1.348 177.421 176.117 -0.073 0.000 1.512 114 I CA 0.260 61.490 61.300 -0.117 0.000 1.066 114 I CB 0.469 38.346 38.000 -0.204 0.000 1.336 114 I HN -0.121 nan 8.210 nan 0.000 0.539 115 Q N 0.210 119.983 119.800 -0.046 0.000 2.226 115 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 115 Q C 1.810 177.801 176.000 -0.015 0.000 0.975 115 Q CA 1.227 57.014 55.803 -0.025 0.000 0.866 115 Q CB -0.109 28.621 28.738 -0.013 0.000 0.915 115 Q HN 0.362 nan 8.270 nan 0.000 0.440 116 R N -0.373 120.117 120.500 -0.017 0.000 2.316 116 R HA 0.001 4.341 4.340 0.000 0.000 0.202 116 R C 1.466 177.762 176.300 -0.006 0.000 1.029 116 R CA 0.651 56.746 56.100 -0.009 0.000 1.018 116 R CB -0.029 30.266 30.300 -0.009 0.000 0.888 116 R HN 0.140 nan 8.270 nan 0.000 0.471 117 V N -0.162 119.745 119.914 -0.011 0.000 2.871 117 V HA 0.035 4.155 4.120 0.000 0.000 0.256 117 V C 1.621 177.722 176.094 0.012 0.000 1.082 117 V CA 1.503 63.802 62.300 -0.001 0.000 1.105 117 V CB -0.130 31.689 31.823 -0.006 0.000 0.713 117 V HN 0.651 nan 8.190 nan 0.000 0.473 118 G N 0.414 109.220 108.800 0.009 0.000 2.176 118 G HA2 -0.174 3.786 3.960 0.000 0.000 0.232 118 G HA3 -0.174 3.786 3.960 0.000 0.000 0.232 118 G C 0.159 175.079 174.900 0.034 0.000 0.986 118 G CA 0.176 45.288 45.100 0.021 0.000 0.643 118 G HN 1.081 nan 8.290 nan 0.000 0.522 119 V N -3.215 116.715 119.914 0.026 0.000 3.102 119 V HA 0.868 4.988 4.120 0.000 0.000 0.312 119 V C -1.019 175.070 176.094 -0.009 0.000 1.135 119 V CA -1.555 60.770 62.300 0.041 0.000 1.022 119 V CB 2.253 34.133 31.823 0.095 0.000 1.056 119 V HN -0.013 nan 8.190 nan 0.000 0.436 120 D N 1.431 121.848 120.400 0.028 0.000 2.280 120 D HA 0.627 5.268 4.640 0.000 0.000 0.236 120 D C -0.785 175.488 176.300 -0.046 0.000 1.082 120 D CA 0.054 54.076 54.000 0.037 0.000 0.834 120 D CB 1.948 42.854 40.800 0.177 0.000 1.100 120 D HN 0.509 nan 8.370 nan 0.000 0.486 121 V N 3.437 123.257 119.914 -0.156 0.000 2.409 121 V HA 0.351 4.471 4.120 0.000 0.000 0.291 121 V C 0.020 176.139 176.094 0.042 0.000 1.020 121 V CA -0.652 61.475 62.300 -0.288 0.000 0.848 121 V CB 1.757 33.202 31.823 -0.630 0.000 0.990 121 V HN 0.391 nan 8.190 nan 0.000 0.430 122 E N 3.003 123.330 120.200 0.211 0.000 2.343 122 E HA 0.570 4.920 4.350 0.000 0.000 0.270 122 E C -1.418 175.358 176.600 0.293 0.000 0.895 122 E CA -1.017 55.551 56.400 0.280 0.000 0.767 122 E CB 2.936 32.812 29.700 0.294 0.000 1.248 122 E HN 0.352 nan 8.360 nan 0.000 0.440 123 V N 2.028 122.086 119.914 0.240 0.000 2.470 123 V HA 0.391 4.511 4.120 0.000 0.000 0.276 123 V C 0.559 176.858 176.094 0.341 0.000 1.040 123 V CA 0.422 62.780 62.300 0.096 0.000 1.008 123 V CB 0.667 32.404 31.823 -0.143 0.000 0.990 123 V HN 0.813 nan 8.190 nan 0.000 0.477 124 G N 3.893 112.828 108.800 0.226 0.000 3.262 124 G HA2 0.739 4.699 3.960 0.000 0.000 0.229 124 G HA3 0.739 4.699 3.960 0.000 0.000 0.229 124 G C -1.231 173.784 174.900 0.192 0.000 1.280 124 G CA -0.565 44.690 45.100 0.259 0.000 0.951 124 G HN 0.539 nan 8.290 nan 0.000 0.589 125 V N 0.056 120.032 119.914 0.102 0.000 2.733 125 V HA 0.553 4.673 4.120 0.000 0.000 0.306 125 V C -0.878 175.227 176.094 0.019 0.000 1.084 125 V CA -0.601 61.731 62.300 0.053 0.000 0.905 125 V CB 1.725 33.559 31.823 0.019 0.000 1.010 125 V HN 0.774 nan 8.190 nan 0.000 0.424 126 Q N 2.698 122.502 119.800 0.005 0.000 2.320 126 Q HA 0.573 4.913 4.340 0.000 0.000 0.268 126 Q C 0.643 176.638 176.000 -0.008 0.000 1.023 126 Q CA 0.529 56.333 55.803 0.001 0.000 0.744 126 Q CB 1.632 30.372 28.738 0.003 0.000 1.246 126 Q HN 1.253 nan 8.270 nan 0.000 0.462 127 G N 4.503 113.296 108.800 -0.012 0.000 2.557 127 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 127 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 127 G C 0.174 175.061 174.900 -0.022 0.000 1.162 127 G CA 0.547 45.638 45.100 -0.015 0.000 0.964 127 G HN 0.695 nan 8.290 nan 0.000 0.541 128 N N 1.695 120.380 118.700 -0.025 0.000 2.282 128 N HA 0.326 5.066 4.740 0.000 0.000 0.240 128 N C -0.566 174.923 175.510 -0.034 0.000 1.182 128 N CA -0.089 52.939 53.050 -0.038 0.000 0.874 128 N CB 0.451 38.906 38.487 -0.052 0.000 1.126 128 N HN 0.423 nan 8.380 nan 0.000 0.516 129 N N 0.062 118.745 118.700 -0.028 0.000 2.392 129 N HA 0.335 5.075 4.740 0.000 0.000 0.283 129 N C -1.234 174.245 175.510 -0.052 0.000 1.003 129 N CA -0.600 52.425 53.050 -0.043 0.000 0.892 129 N CB 1.385 39.849 38.487 -0.038 0.000 1.193 129 N HN -0.054 nan 8.380 nan 0.000 0.487 130 L N 2.281 123.442 121.223 -0.104 0.000 2.455 130 L HA 0.287 4.628 4.340 0.000 0.000 0.272 130 L C 0.155 176.894 176.870 -0.219 0.000 1.174 130 L CA 0.095 54.836 54.840 -0.165 0.000 0.869 130 L CB 0.125 41.932 42.059 -0.419 0.000 1.130 130 L HN 0.393 nan 8.230 nan 0.000 0.474 131 V N 0.584 120.390 119.914 -0.180 0.000 3.160 131 V HA 0.546 4.666 4.120 0.000 0.000 0.310 131 V C -0.992 174.962 176.094 -0.233 0.000 1.181 131 V CA -1.169 61.018 62.300 -0.189 0.000 1.047 131 V CB 1.644 33.450 31.823 -0.029 0.000 1.068 131 V HN 0.442 nan 8.190 nan 0.000 0.441 132 Y N 1.501 121.864 120.300 0.105 0.000 2.365 132 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 132 Y C 0.623 176.629 175.900 0.177 0.000 1.016 132 Y CA -0.158 58.021 58.100 0.133 0.000 1.196 132 Y CB 1.059 39.607 38.460 0.146 0.000 1.167 132 Y HN 0.407 nan 8.280 nan 0.000 0.509 133 K N 4.675 125.227 120.400 0.253 0.000 2.244 133 K HA 0.378 4.698 4.320 0.000 0.000 0.260 133 K C -1.198 175.378 176.600 -0.039 0.000 0.951 133 K CA -0.695 55.668 56.287 0.128 0.000 0.826 133 K CB 1.480 34.058 32.500 0.131 0.000 1.108 133 K HN 0.525 nan 8.250 nan 0.000 0.433 134 F N 2.517 122.230 119.950 -0.395 0.000 2.404 134 F HA 0.435 4.963 4.527 0.000 0.000 0.339 134 F C 0.022 175.377 175.800 -0.741 0.000 1.105 134 F CA -0.702 57.094 58.000 -0.340 0.000 1.087 134 F CB 0.837 39.730 39.000 -0.180 0.000 1.143 134 F HN 0.318 nan 8.300 nan 0.000 0.491 135 F N 2.530 122.560 119.950 0.133 0.000 2.569 135 F HA 0.444 4.971 4.527 0.000 0.000 0.312 135 F C -2.517 173.323 175.800 0.068 0.000 1.109 135 F CA -2.626 55.427 58.000 0.087 0.000 0.919 135 F CB 1.678 40.707 39.000 0.047 0.000 1.211 135 F HN 0.194 nan 8.300 nan 0.000 0.446 136 P HA 0.157 nan 4.420 nan 0.000 0.271 136 P C -0.926 176.456 177.300 0.135 0.000 1.216 136 P CA -0.213 62.971 63.100 0.140 0.000 0.771 136 P CB 0.741 32.505 31.700 0.106 0.000 0.864 137 V N 4.042 124.013 119.914 0.094 0.000 2.455 137 V HA 0.197 4.317 4.120 0.000 0.000 0.273 137 V C 0.418 176.542 176.094 0.049 0.000 1.045 137 V CA 0.416 62.756 62.300 0.068 0.000 0.976 137 V CB 0.602 32.454 31.823 0.048 0.000 0.993 137 V HN 0.551 nan 8.190 nan 0.000 0.475 138 D N 3.858 124.281 120.400 0.039 0.000 2.947 138 D HA 0.474 5.114 4.640 0.000 0.000 0.211 138 D C 0.902 177.210 176.300 0.014 0.000 1.326 138 D CA 0.218 54.234 54.000 0.027 0.000 1.095 138 D CB 1.441 42.259 40.800 0.030 0.000 1.206 138 D HN 0.573 nan 8.370 nan 0.000 0.619 139 G N -0.541 108.265 108.800 0.009 0.000 4.110 139 G HA2 0.398 4.359 3.960 0.000 0.000 0.292 139 G HA3 0.398 4.359 3.960 0.000 0.000 0.292 139 G C -0.538 174.359 174.900 -0.005 0.000 1.020 139 G CA -0.048 45.053 45.100 0.002 0.000 0.808 139 G HN 0.154 nan 8.290 nan 0.000 0.474 140 S N -0.887 114.808 115.700 -0.007 0.000 2.584 140 S HA 0.610 5.080 4.470 0.000 0.000 0.280 140 S C 0.327 174.912 174.600 -0.024 0.000 1.162 140 S CA -0.396 57.795 58.200 -0.016 0.000 0.951 140 S CB 1.571 64.764 63.200 -0.012 0.000 1.108 140 S HN 0.517 nan 8.310 nan 0.000 0.464 141 G N 0.607 109.381 108.800 -0.043 0.000 2.535 141 G HA2 0.735 4.695 3.960 0.000 0.000 0.282 141 G HA3 0.735 4.695 3.960 0.000 0.000 0.282 141 G C 0.144 175.001 174.900 -0.073 0.000 1.350 141 G CA -0.325 44.731 45.100 -0.074 0.000 1.039 141 G HN 1.316 nan 8.290 nan 0.000 0.509 142 G N -0.923 107.811 108.800 -0.110 0.000 1.882 142 G HA2 0.400 4.361 3.960 0.000 0.000 0.256 142 G HA3 0.400 4.361 3.960 0.000 0.000 0.256 142 G C -0.936 173.902 174.900 -0.103 0.000 2.065 142 G CA -0.108 44.943 45.100 -0.081 0.000 0.882 142 G HN 0.855 nan 8.290 nan 0.000 0.574 143 D N 0.075 120.410 120.400 -0.109 0.000 4.075 143 D HA -0.144 4.497 4.640 0.000 0.000 0.228 143 D C 0.506 176.684 176.300 -0.204 0.000 1.057 143 D CA 1.245 55.176 54.000 -0.115 0.000 1.199 143 D CB 0.157 40.923 40.800 -0.057 0.000 0.777 143 D HN 0.527 nan 8.370 nan 0.000 0.388 144 R N 2.831 123.179 120.500 -0.255 0.000 2.795 144 R HA 0.600 4.940 4.340 0.000 0.000 0.275 144 R C -2.399 173.780 176.300 -0.201 0.000 0.981 144 R CA -1.715 54.148 56.100 -0.395 0.000 0.917 144 R CB 1.425 31.451 30.300 -0.456 0.000 1.202 144 R HN 0.167 nan 8.270 nan 0.000 0.469 145 P HA 0.375 nan 4.420 nan 0.000 0.278 145 P C -1.144 176.086 177.300 -0.117 0.000 1.238 145 P CA -0.233 62.805 63.100 -0.103 0.000 0.794 145 P CB 1.373 33.099 31.700 0.044 0.000 0.955 146 A N 2.241 124.884 122.820 -0.296 0.000 2.564 146 A HA 0.801 5.122 4.320 0.000 0.000 0.288 146 A C -2.153 175.076 177.584 -0.593 0.000 1.164 146 A CA -0.621 51.298 52.037 -0.196 0.000 0.712 146 A CB 1.235 20.184 19.000 -0.085 0.000 1.303 146 A HN 0.498 nan 8.150 nan 0.000 0.418 147 W N 0.213 121.572 121.300 0.098 0.000 2.830 147 W HA 0.616 5.276 4.660 0.000 0.000 0.335 147 W C 0.141 176.784 176.519 0.207 0.000 1.043 147 W CA -0.306 57.073 57.345 0.055 0.000 1.239 147 W CB 1.549 30.991 29.460 -0.031 0.000 1.378 147 W HN 0.752 nan 8.180 nan 0.000 0.456 148 R N 3.273 123.897 120.500 0.207 0.000 2.210 148 R HA 0.386 4.726 4.340 0.000 0.000 0.338 148 R C -1.095 175.386 176.300 0.302 0.000 1.062 148 R CA -0.415 55.853 56.100 0.280 0.000 0.902 148 R CB 0.198 30.584 30.300 0.143 0.000 1.050 148 R HN 0.319 nan 8.270 nan 0.000 0.461 149 F N 3.334 123.438 119.950 0.255 0.000 2.413 149 F HA 0.160 4.687 4.527 0.000 0.000 0.359 149 F C 0.605 176.633 175.800 0.380 0.000 1.122 149 F CA -0.284 57.848 58.000 0.221 0.000 1.160 149 F CB 1.554 40.466 39.000 -0.146 0.000 1.146 149 F HN 0.395 nan 8.300 nan 0.000 0.514 150 T N 0.925 115.781 114.554 0.502 0.000 2.788 150 T HA 0.424 4.774 4.350 0.000 0.000 0.296 150 T C -0.195 174.679 174.700 0.291 0.000 1.009 150 T CA -1.127 61.200 62.100 0.379 0.000 0.949 150 T CB 0.940 69.967 68.868 0.264 0.000 0.946 150 T HN 0.445 nan 8.240 nan 0.000 0.453 151 R N 3.107 123.679 120.500 0.120 0.000 2.473 151 R HA 0.077 4.417 4.340 0.000 0.000 0.315 151 R C 0.396 176.590 176.300 -0.176 0.000 0.972 151 R CA 0.400 56.290 56.100 -0.349 0.000 1.047 151 R CB -0.264 29.897 30.300 -0.230 0.000 0.932 151 R HN 0.734 nan 8.270 nan 0.000 0.411 152 E N 0.000 120.075 120.200 -0.208 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 152 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440