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 1l0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG MAGFTNSMRM MQQKRWDEAA VNMAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.778 176.300 -0.870 0.000 1.140 1 M CA 0.000 54.805 55.300 -0.825 0.000 0.988 1 M CB 0.000 31.771 32.600 -1.382 0.000 1.302 2 N N 1.650 119.876 118.700 -0.790 0.000 3.116 2 N HA 0.431 5.170 4.740 -0.001 0.000 0.244 2 N C -0.199 175.123 175.510 -0.313 0.000 1.485 2 N CA -0.640 52.181 53.050 -0.381 0.000 0.884 2 N CB 0.190 38.627 38.487 -0.084 0.000 1.415 2 N HN 0.559 nan 8.380 nan 0.000 0.524 3 I N -0.257 120.244 120.570 -0.115 0.000 2.264 3 I HA 0.022 4.191 4.170 -0.001 0.000 0.248 3 I C 1.077 177.008 176.117 -0.309 0.000 1.111 3 I CA 1.426 62.603 61.300 -0.206 0.000 1.382 3 I CB -0.491 37.353 38.000 -0.260 0.000 1.060 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 0.920 120.794 119.950 -0.126 0.000 2.113 4 F HA -0.132 4.395 4.527 -0.001 0.000 0.297 4 F C 2.479 178.310 175.800 0.052 0.000 1.103 4 F CA 1.755 59.725 58.000 -0.049 0.000 1.248 4 F CB -0.705 38.234 39.000 -0.100 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.128 120.121 120.200 0.081 0.000 2.106 5 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 5 E C 2.178 178.709 176.600 -0.115 0.000 0.984 5 E CA 1.134 57.520 56.400 -0.023 0.000 0.806 5 E CB -0.268 29.352 29.700 -0.133 0.000 0.750 5 E HN 0.419 nan 8.360 nan 0.000 0.458 6 M N 0.708 120.153 119.600 -0.258 0.000 2.086 6 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 6 M C 2.029 178.234 176.300 -0.158 0.000 1.067 6 M CA 1.553 56.625 55.300 -0.380 0.000 1.116 6 M CB 0.035 32.358 32.600 -0.462 0.000 1.348 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.111 121.055 121.223 -0.095 0.000 2.217 7 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 7 L C 2.567 179.394 176.870 -0.072 0.000 1.107 7 L CA 0.828 55.617 54.840 -0.086 0.000 0.783 7 L CB -0.496 41.439 42.059 -0.206 0.000 0.919 7 L HN 0.337 nan 8.230 nan 0.000 0.442 8 R N 0.693 121.181 120.500 -0.020 0.000 2.189 8 R HA -0.117 4.222 4.340 -0.001 0.000 0.223 8 R C 1.865 178.135 176.300 -0.050 0.000 1.092 8 R CA 1.461 57.492 56.100 -0.115 0.000 0.989 8 R CB -0.408 29.880 30.300 -0.020 0.000 0.876 8 R HN 0.300 nan 8.270 nan 0.000 0.457 9 I N 0.096 120.674 120.570 0.013 0.000 2.277 9 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 9 I C 1.455 177.618 176.117 0.078 0.000 1.094 9 I CA 1.268 62.606 61.300 0.064 0.000 1.393 9 I CB -0.238 37.859 38.000 0.161 0.000 1.078 9 I HN 0.122 nan 8.210 nan 0.000 0.417 10 D N 0.510 120.979 120.400 0.116 0.000 2.178 10 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 10 D C 2.029 178.374 176.300 0.074 0.000 0.980 10 D CA 1.141 55.214 54.000 0.121 0.000 0.842 10 D CB 0.011 40.914 40.800 0.171 0.000 0.948 10 D HN 0.286 nan 8.370 nan 0.000 0.472 11 E N -0.475 119.745 120.200 0.033 0.000 2.413 11 E HA 0.248 4.597 4.350 -0.001 0.000 0.203 11 E C 1.265 177.868 176.600 0.005 0.000 0.957 11 E CA 0.473 56.907 56.400 0.057 0.000 0.950 11 E CB 0.885 30.616 29.700 0.052 0.000 0.957 11 E HN 0.184 nan 8.360 nan 0.000 0.497 12 G N 1.572 110.344 108.800 -0.047 0.000 2.741 12 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.222 12 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.222 12 G C -0.945 173.895 174.900 -0.100 0.000 1.364 12 G CA -0.133 44.921 45.100 -0.077 0.000 0.866 12 G HN 0.179 nan 8.290 nan 0.000 0.555 13 L N -0.104 121.057 121.223 -0.103 0.000 2.476 13 L HA 0.867 5.207 4.340 -0.001 0.000 0.269 13 L C -0.198 176.623 176.870 -0.081 0.000 0.965 13 L CA -0.630 54.163 54.840 -0.078 0.000 0.845 13 L CB 1.655 43.672 42.059 -0.070 0.000 1.259 13 L HN 0.813 nan 8.230 nan 0.000 0.403 14 R N 5.589 126.067 120.500 -0.037 0.000 2.538 14 R HA 0.469 4.808 4.340 -0.001 0.000 0.292 14 R C -0.273 176.084 176.300 0.095 0.000 1.008 14 R CA -0.675 55.403 56.100 -0.036 0.000 0.896 14 R CB 1.967 32.128 30.300 -0.231 0.000 1.187 14 R HN 0.733 nan 8.270 nan 0.000 0.440 15 L N 1.283 122.546 121.223 0.067 0.000 2.607 15 L HA 0.203 4.542 4.340 -0.001 0.000 0.228 15 L C 0.296 177.225 176.870 0.097 0.000 1.123 15 L CA 0.235 55.122 54.840 0.079 0.000 0.890 15 L CB -0.086 41.999 42.059 0.044 0.000 1.103 15 L HN 0.263 nan 8.230 nan 0.000 0.468 16 K N 0.948 121.429 120.400 0.134 0.000 2.371 16 K HA 0.442 4.761 4.320 -0.001 0.000 0.251 16 K C -0.341 176.395 176.600 0.226 0.000 0.934 16 K CA -0.614 55.755 56.287 0.136 0.000 0.798 16 K CB 1.327 33.888 32.500 0.102 0.000 1.204 16 K HN -0.103 nan 8.250 nan 0.000 0.427 17 I N 5.237 125.907 120.570 0.166 0.000 2.919 17 I HA -0.058 4.111 4.170 -0.001 0.000 0.303 17 I C 0.039 176.320 176.117 0.273 0.000 1.221 17 I CA 0.673 62.074 61.300 0.168 0.000 1.444 17 I CB -0.287 37.762 38.000 0.082 0.000 1.331 17 I HN 0.684 nan 8.210 nan 0.000 0.572 18 Y N 3.872 124.277 120.300 0.175 0.000 2.689 18 Y HA 0.615 5.164 4.550 -0.001 0.000 0.333 18 Y C -1.262 174.714 175.900 0.128 0.000 1.190 18 Y CA -1.563 56.621 58.100 0.141 0.000 1.063 18 Y CB 0.995 39.502 38.460 0.079 0.000 1.294 18 Y HN 0.249 nan 8.280 nan 0.000 0.466 19 K N 2.394 122.857 120.400 0.105 0.000 2.213 19 K HA 0.202 4.521 4.320 -0.001 0.000 0.270 19 K C -0.864 175.760 176.600 0.040 0.000 1.002 19 K CA -0.789 55.443 56.287 -0.092 0.000 0.868 19 K CB 1.353 33.767 32.500 -0.144 0.000 1.093 19 K HN 0.841 nan 8.250 nan 0.000 0.454 20 D N 0.950 121.300 120.400 -0.083 0.000 2.325 20 D HA -0.091 4.549 4.640 -0.001 0.000 0.262 20 D C 0.922 177.218 176.300 -0.007 0.000 1.263 20 D CA -0.021 54.006 54.000 0.045 0.000 1.020 20 D CB 0.123 40.947 40.800 0.040 0.000 1.117 20 D HN 0.399 nan 8.370 nan 0.000 0.545 21 T N -1.820 112.741 114.554 0.012 0.000 3.035 21 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 21 T C 1.016 175.639 174.700 -0.127 0.000 1.109 21 T CA 0.744 62.825 62.100 -0.032 0.000 1.119 21 T CB -0.193 68.679 68.868 0.007 0.000 0.900 21 T HN 0.328 nan 8.240 nan 0.000 0.503 22 E N 0.117 120.162 120.200 -0.258 0.000 2.474 22 E HA 0.202 4.551 4.350 -0.001 0.000 0.194 22 E C 1.424 177.577 176.600 -0.745 0.000 1.041 22 E CA 0.527 56.632 56.400 -0.492 0.000 0.874 22 E CB 0.318 29.629 29.700 -0.649 0.000 0.914 22 E HN 0.583 nan 8.360 nan 0.000 0.498 23 G N 1.402 109.872 108.800 -0.551 0.000 2.132 23 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.228 23 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.228 23 G C -0.209 174.407 174.900 -0.474 0.000 1.000 23 G CA -0.127 44.713 45.100 -0.434 0.000 0.693 23 G HN 0.273 nan 8.290 nan 0.000 0.515 24 Y N -0.726 119.443 120.300 -0.219 0.000 2.334 24 Y HA 0.573 5.122 4.550 -0.001 0.000 0.328 24 Y C 0.990 176.703 175.900 -0.311 0.000 1.130 24 Y CA -1.524 56.420 58.100 -0.261 0.000 1.163 24 Y CB 0.834 39.218 38.460 -0.127 0.000 1.207 24 Y HN 0.170 nan 8.280 nan 0.000 0.471 25 Y N 1.784 122.120 120.300 0.060 0.000 2.632 25 Y HA 0.115 4.664 4.550 -0.001 0.000 0.329 25 Y C 0.518 176.325 175.900 -0.155 0.000 1.174 25 Y CA 0.489 58.546 58.100 -0.072 0.000 1.469 25 Y CB 0.392 38.832 38.460 -0.033 0.000 1.242 25 Y HN 0.545 nan 8.280 nan 0.000 0.540 26 T N 4.677 119.113 114.554 -0.198 0.000 2.864 26 T HA 0.674 5.024 4.350 -0.001 0.000 0.299 26 T C -1.207 173.261 174.700 -0.387 0.000 1.166 26 T CA -0.718 61.164 62.100 -0.363 0.000 1.007 26 T CB 2.072 70.550 68.868 -0.650 0.000 1.219 26 T HN 0.549 nan 8.240 nan 0.000 0.506 27 I N -0.555 119.983 120.570 -0.052 0.000 3.279 27 I HA 0.609 4.778 4.170 -0.001 0.000 0.315 27 I C 0.574 176.882 176.117 0.319 0.000 1.225 27 I CA 0.289 61.700 61.300 0.185 0.000 0.947 27 I CB 1.653 39.746 38.000 0.155 0.000 1.293 27 I HN 0.917 nan 8.210 nan 0.000 0.468 28 G N 3.402 112.377 108.800 0.292 0.000 2.531 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.274 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.274 28 G C -0.237 174.764 174.900 0.168 0.000 1.159 28 G CA 0.319 45.533 45.100 0.189 0.000 0.969 28 G HN 0.717 nan 8.290 nan 0.000 0.554 29 I N 2.648 123.277 120.570 0.100 0.000 2.448 29 I HA 0.493 4.663 4.170 -0.001 0.000 0.284 29 I C 1.332 177.572 176.117 0.206 0.000 1.135 29 I CA 0.886 62.162 61.300 -0.040 0.000 1.207 29 I CB 0.397 38.049 38.000 -0.581 0.000 1.548 29 I HN 1.847 nan 8.210 nan 0.000 0.543 30 G N 2.624 111.616 108.800 0.320 0.000 2.221 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.265 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.265 30 G C 0.133 175.213 174.900 0.299 0.000 1.041 30 G CA 0.014 45.347 45.100 0.388 0.000 0.807 30 G HN 0.723 nan 8.290 nan 0.000 0.502 31 H N -0.383 118.788 119.070 0.168 0.000 2.846 31 H HA 0.534 5.089 4.556 -0.001 0.000 0.278 31 H C 0.719 176.051 175.328 0.008 0.000 1.117 31 H CA -0.789 55.300 56.048 0.070 0.000 1.406 31 H CB 0.491 30.315 29.762 0.103 0.000 1.445 31 H HN 0.399 nan 8.280 nan 0.000 0.469 32 L N 5.475 126.458 121.223 -0.400 0.000 2.499 32 L HA 0.031 4.370 4.340 -0.001 0.000 0.273 32 L C -0.119 176.561 176.870 -0.317 0.000 1.195 32 L CA 0.497 55.166 54.840 -0.284 0.000 0.882 32 L CB 0.320 42.242 42.059 -0.229 0.000 1.133 32 L HN 0.878 nan 8.230 nan 0.000 0.483 33 L N 3.088 124.245 121.223 -0.110 0.000 2.286 33 L HA 0.285 4.624 4.340 -0.001 0.000 0.203 33 L C 0.692 177.539 176.870 -0.039 0.000 1.068 33 L CA 0.653 55.468 54.840 -0.042 0.000 0.811 33 L CB 0.048 42.134 42.059 0.045 0.000 0.989 33 L HN 0.807 nan 8.230 nan 0.000 0.467 34 T N -1.652 112.895 114.554 -0.011 0.000 3.003 34 T HA 0.151 4.500 4.350 -0.001 0.000 0.354 34 T C -0.348 174.319 174.700 -0.054 0.000 1.651 34 T CA -0.665 61.416 62.100 -0.031 0.000 1.103 34 T CB 1.226 70.107 68.868 0.020 0.000 1.450 34 T HN 0.019 nan 8.240 nan 0.000 0.484 35 K N 1.364 121.647 120.400 -0.194 0.000 2.486 35 K HA 0.121 4.440 4.320 -0.001 0.000 0.194 35 K C 1.109 177.677 176.600 -0.054 0.000 1.033 35 K CA 0.292 56.360 56.287 -0.365 0.000 1.004 35 K CB 0.092 32.226 32.500 -0.611 0.000 0.798 35 K HN 0.594 nan 8.250 nan 0.000 0.495 36 S N 1.204 116.925 115.700 0.036 0.000 2.601 36 S HA 0.186 4.655 4.470 -0.001 0.000 0.271 36 S C -1.855 172.880 174.600 0.225 0.000 1.305 36 S CA -1.339 56.921 58.200 0.101 0.000 1.022 36 S CB 1.089 64.327 63.200 0.062 0.000 0.940 36 S HN -0.147 nan 8.310 nan 0.000 0.525 37 P HA 0.111 nan 4.420 nan 0.000 0.237 37 P C 0.227 177.713 177.300 0.310 0.000 1.178 37 P CA 0.306 63.539 63.100 0.222 0.000 0.766 37 P CB -0.056 31.717 31.700 0.122 0.000 0.876 38 S N 0.176 116.006 115.700 0.217 0.000 2.475 38 S HA 0.220 4.689 4.470 -0.001 0.000 0.281 38 S C 1.027 175.580 174.600 -0.078 0.000 1.198 38 S CA -0.685 57.569 58.200 0.090 0.000 1.063 38 S CB 0.220 63.435 63.200 0.026 0.000 0.972 38 S HN -0.150 nan 8.310 nan 0.000 0.486 39 L N 6.076 127.187 121.223 -0.186 0.000 2.141 39 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 39 L C 1.865 178.551 176.870 -0.307 0.000 1.094 39 L CA 1.796 56.338 54.840 -0.496 0.000 0.763 39 L CB -0.656 41.229 42.059 -0.291 0.000 0.908 39 L HN 0.676 nan 8.230 nan 0.000 0.437 40 N N 0.033 118.641 118.700 -0.153 0.000 2.142 40 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 40 N C 1.839 177.292 175.510 -0.096 0.000 1.023 40 N CA 1.386 54.373 53.050 -0.104 0.000 0.852 40 N CB -0.285 38.168 38.487 -0.057 0.000 0.998 40 N HN 0.485 nan 8.380 nan 0.000 0.424 41 A N 1.593 124.361 122.820 -0.086 0.000 1.883 41 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 41 A C 2.453 179.985 177.584 -0.085 0.000 1.186 41 A CA 2.154 54.155 52.037 -0.060 0.000 0.624 41 A CB -0.912 18.071 19.000 -0.028 0.000 0.822 41 A HN 0.334 nan 8.150 nan 0.000 0.444 42 A N -0.495 122.222 122.820 -0.172 0.000 1.908 42 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 42 A C 2.114 179.617 177.584 -0.134 0.000 1.181 42 A CA 1.934 53.858 52.037 -0.189 0.000 0.627 42 A CB -0.454 18.266 19.000 -0.467 0.000 0.818 42 A HN 0.559 nan 8.150 nan 0.000 0.445 43 K N -0.378 119.933 120.400 -0.148 0.000 2.147 43 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 43 K C 2.416 178.988 176.600 -0.048 0.000 1.049 43 K CA 1.348 57.583 56.287 -0.087 0.000 0.936 43 K CB -0.130 32.319 32.500 -0.084 0.000 0.722 43 K HN 0.532 nan 8.250 nan 0.000 0.446 44 S N 0.751 116.423 115.700 -0.046 0.000 2.395 44 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 44 S C 1.809 176.402 174.600 -0.013 0.000 1.027 44 S CA 0.841 59.026 58.200 -0.026 0.000 0.965 44 S CB -0.027 63.157 63.200 -0.026 0.000 0.812 44 S HN 0.141 nan 8.310 nan 0.000 0.482 45 E N 1.197 121.389 120.200 -0.013 0.000 2.077 45 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 45 E C 2.049 178.665 176.600 0.026 0.000 0.989 45 E CA 0.972 57.376 56.400 0.007 0.000 0.800 45 E CB -0.727 28.978 29.700 0.008 0.000 0.746 45 E HN 0.505 nan 8.360 nan 0.000 0.452 46 L N 1.688 122.922 121.223 0.019 0.000 2.046 46 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 46 L C 1.469 178.349 176.870 0.016 0.000 1.077 46 L CA 1.910 56.769 54.840 0.031 0.000 0.747 46 L CB -0.521 41.548 42.059 0.018 0.000 0.896 46 L HN -0.060 nan 8.230 nan 0.000 0.432 47 D N -0.498 119.905 120.400 0.005 0.000 2.178 47 D HA -0.196 4.443 4.640 -0.001 0.000 0.202 47 D C 2.106 178.409 176.300 0.005 0.000 0.974 47 D CA 1.068 55.069 54.000 0.002 0.000 0.841 47 D CB 0.037 40.836 40.800 -0.003 0.000 0.953 47 D HN 0.409 nan 8.370 nan 0.000 0.478 48 K N 0.736 121.141 120.400 0.008 0.000 2.057 48 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 48 K C 1.946 178.554 176.600 0.013 0.000 1.049 48 K CA 1.201 57.493 56.287 0.010 0.000 0.931 48 K CB 0.045 32.552 32.500 0.013 0.000 0.714 48 K HN 0.001 nan 8.250 nan 0.000 0.440 49 A N 0.821 123.654 122.820 0.020 0.000 1.929 49 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 49 A C 1.913 179.491 177.584 -0.009 0.000 1.176 49 A CA 1.005 53.050 52.037 0.013 0.000 0.628 49 A CB -0.245 18.768 19.000 0.021 0.000 0.816 49 A HN 0.266 nan 8.150 nan 0.000 0.444 50 I N -1.461 119.105 120.570 -0.007 0.000 2.703 50 I HA 0.106 4.275 4.170 -0.001 0.000 0.259 50 I C 1.780 177.895 176.117 -0.003 0.000 1.151 50 I CA 1.435 62.729 61.300 -0.009 0.000 1.470 50 I CB -1.423 36.575 38.000 -0.004 0.000 1.112 50 I HN 0.517 nan 8.210 nan 0.000 0.437 51 G N 2.823 111.623 108.800 -0.000 0.000 2.142 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.225 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.225 51 G C 0.303 175.204 174.900 0.001 0.000 1.015 51 G CA 0.404 45.504 45.100 0.001 0.000 0.716 51 G HN 0.582 nan 8.290 nan 0.000 0.508 52 R N -1.953 118.548 120.500 0.001 0.000 2.766 52 R HA 0.525 4.864 4.340 -0.001 0.000 0.270 52 R C -0.801 175.499 176.300 0.000 0.000 1.035 52 R CA -1.009 55.092 56.100 0.001 0.000 0.911 52 R CB 0.467 30.768 30.300 0.001 0.000 1.243 52 R HN 0.058 nan 8.270 nan 0.000 0.460 53 N N 0.284 118.984 118.700 -0.000 0.000 2.402 53 N HA 0.027 4.767 4.740 -0.001 0.000 0.252 53 N C 0.687 176.197 175.510 0.000 0.000 1.118 53 N CA 0.027 53.076 53.050 -0.001 0.000 0.945 53 N CB 1.097 39.583 38.487 -0.002 0.000 1.147 53 N HN 0.682 nan 8.380 nan 0.000 0.495 54 T N 0.615 115.169 114.554 0.001 0.000 3.044 54 T HA 0.015 4.364 4.350 -0.001 0.000 0.255 54 T C 0.937 175.640 174.700 0.004 0.000 1.073 54 T CA 0.223 62.326 62.100 0.004 0.000 1.125 54 T CB -0.081 68.791 68.868 0.008 0.000 0.908 54 T HN 0.603 nan 8.240 nan 0.000 0.480 55 N N 0.775 119.474 118.700 -0.001 0.000 2.776 55 N HA -0.146 4.594 4.740 -0.001 0.000 0.249 55 N C 0.922 176.432 175.510 0.000 0.000 1.111 55 N CA 1.479 54.528 53.050 -0.003 0.000 0.711 55 N CB -1.633 36.855 38.487 0.001 0.000 1.065 55 N HN 1.225 nan 8.380 nan 0.000 0.556 56 G N -2.666 106.133 108.800 -0.001 0.000 2.162 56 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 56 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 56 G C -0.101 174.818 174.900 0.031 0.000 0.976 56 G CA 0.506 45.610 45.100 0.007 0.000 0.655 56 G HN 1.040 nan 8.290 nan 0.000 0.533 57 V N 1.634 121.565 119.914 0.028 0.000 2.638 57 V HA 0.763 4.882 4.120 -0.001 0.000 0.306 57 V C 0.398 176.511 176.094 0.031 0.000 1.052 57 V CA -0.418 61.903 62.300 0.036 0.000 0.885 57 V CB 1.871 33.711 31.823 0.029 0.000 0.999 57 V HN 0.722 nan 8.190 nan 0.000 0.424 58 I N 1.038 121.631 120.570 0.038 0.000 3.206 58 I HA 0.899 5.069 4.170 -0.001 0.000 0.313 58 I C 0.298 176.432 176.117 0.028 0.000 1.103 58 I CA -0.651 60.667 61.300 0.030 0.000 0.985 58 I CB 2.512 40.532 38.000 0.034 0.000 1.240 58 I HN 0.645 nan 8.210 nan 0.000 0.464 59 T N -1.065 113.502 114.554 0.022 0.000 2.881 59 T HA 0.301 4.650 4.350 -0.001 0.000 0.278 59 T C 0.773 175.487 174.700 0.023 0.000 0.982 59 T CA -0.389 61.723 62.100 0.020 0.000 0.989 59 T CB 1.708 70.584 68.868 0.014 0.000 1.058 59 T HN 0.904 nan 8.240 nan 0.000 0.529 60 K N 0.246 120.658 120.400 0.019 0.000 2.103 60 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 60 K C 1.763 178.380 176.600 0.028 0.000 1.048 60 K CA 1.843 58.143 56.287 0.021 0.000 0.930 60 K CB -0.342 32.166 32.500 0.013 0.000 0.716 60 K HN 0.644 nan 8.250 nan 0.000 0.444 61 D N 0.482 120.895 120.400 0.022 0.000 2.097 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 61 D C 1.724 178.042 176.300 0.029 0.000 0.989 61 D CA 1.309 55.322 54.000 0.022 0.000 0.827 61 D CB 0.061 40.868 40.800 0.011 0.000 0.966 61 D HN 0.417 nan 8.370 nan 0.000 0.456 62 E N 0.905 121.119 120.200 0.024 0.000 2.085 62 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 62 E C 2.184 178.804 176.600 0.033 0.000 0.994 62 E CA 0.855 57.267 56.400 0.021 0.000 0.801 62 E CB -0.053 29.656 29.700 0.015 0.000 0.743 62 E HN 0.162 nan 8.360 nan 0.000 0.453 63 A N 1.547 124.395 122.820 0.046 0.000 1.892 63 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 63 A C 1.966 179.626 177.584 0.127 0.000 1.188 63 A CA 1.797 53.875 52.037 0.069 0.000 0.631 63 A CB -0.522 18.513 19.000 0.059 0.000 0.822 63 A HN 0.193 nan 8.150 nan 0.000 0.447 64 E N -0.875 119.402 120.200 0.129 0.000 2.106 64 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 64 E C 2.084 178.797 176.600 0.189 0.000 0.984 64 E CA 1.377 57.903 56.400 0.209 0.000 0.806 64 E CB -0.079 29.696 29.700 0.124 0.000 0.750 64 E HN 0.641 nan 8.360 nan 0.000 0.458 65 K N 1.162 121.624 120.400 0.103 0.000 2.026 65 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 65 K C 1.958 178.610 176.600 0.087 0.000 1.048 65 K CA 0.956 57.284 56.287 0.068 0.000 0.929 65 K CB -0.133 32.385 32.500 0.030 0.000 0.713 65 K HN 0.036 nan 8.250 nan 0.000 0.439 66 L N -0.000 121.265 121.223 0.071 0.000 2.042 66 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 66 L C 2.373 179.382 176.870 0.232 0.000 1.076 66 L CA 1.152 56.008 54.840 0.027 0.000 0.749 66 L CB -0.572 41.387 42.059 -0.167 0.000 0.893 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.357 121.393 119.950 0.142 0.000 2.146 67 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 67 F C 2.412 178.408 175.800 0.328 0.000 1.096 67 F CA 1.346 59.513 58.000 0.277 0.000 1.275 67 F CB -0.543 38.605 39.000 0.247 0.000 1.008 67 F HN 0.089 nan 8.300 nan 0.000 0.480 68 N N 0.703 119.527 118.700 0.206 0.000 2.069 68 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 68 N C 1.851 177.439 175.510 0.130 0.000 1.031 68 N CA 1.871 54.997 53.050 0.126 0.000 0.852 68 N CB -0.620 37.889 38.487 0.037 0.000 1.018 68 N HN 0.525 nan 8.380 nan 0.000 0.423 69 Q N 0.211 120.086 119.800 0.124 0.000 2.124 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.026 177.103 176.000 0.129 0.000 0.977 69 Q CA 1.106 56.971 55.803 0.103 0.000 0.850 69 Q CB -0.006 28.780 28.738 0.079 0.000 0.901 69 Q HN 0.332 nan 8.270 nan 0.000 0.429 70 D N -0.259 120.267 120.400 0.209 0.000 2.194 70 D HA -0.070 4.570 4.640 -0.001 0.000 0.204 70 D C 1.888 178.339 176.300 0.251 0.000 0.964 70 D CA 0.575 54.706 54.000 0.220 0.000 0.846 70 D CB 0.122 41.115 40.800 0.323 0.000 0.962 70 D HN 0.026 nan 8.370 nan 0.000 0.490 71 V N 0.898 120.941 119.914 0.216 0.000 2.379 71 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 71 V C 2.053 178.157 176.094 0.017 0.000 1.044 71 V CA 1.526 63.859 62.300 0.054 0.000 1.036 71 V CB -0.289 31.283 31.823 -0.418 0.000 0.664 71 V HN 0.049 nan 8.190 nan 0.000 0.453 72 D N 0.298 120.721 120.400 0.039 0.000 2.123 72 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 72 D C 2.150 178.462 176.300 0.020 0.000 0.992 72 D CA 1.600 55.621 54.000 0.034 0.000 0.833 72 D CB -0.151 40.681 40.800 0.055 0.000 0.954 72 D HN 0.381 nan 8.370 nan 0.000 0.455 73 A N 0.315 123.156 122.820 0.035 0.000 1.933 73 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 73 A C 2.311 179.894 177.584 -0.003 0.000 1.175 73 A CA 2.204 54.250 52.037 0.014 0.000 0.628 73 A CB -0.843 18.167 19.000 0.017 0.000 0.814 73 A HN 0.288 nan 8.150 nan 0.000 0.444 74 A N -0.486 122.346 122.820 0.020 0.000 1.898 74 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 74 A C 2.225 179.781 177.584 -0.046 0.000 1.181 74 A CA 1.705 53.750 52.037 0.012 0.000 0.620 74 A CB -0.951 18.110 19.000 0.103 0.000 0.819 74 A HN 0.387 nan 8.150 nan 0.000 0.442 75 V N 0.505 120.384 119.914 -0.058 0.000 2.255 75 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 75 V C 2.712 178.710 176.094 -0.160 0.000 1.051 75 V CA 2.157 64.376 62.300 -0.135 0.000 1.018 75 V CB -0.875 30.899 31.823 -0.081 0.000 0.641 75 V HN 0.467 nan 8.190 nan 0.000 0.445 76 R N 0.517 120.964 120.500 -0.088 0.000 2.105 76 R HA -0.109 4.231 4.340 -0.001 0.000 0.239 76 R C 2.454 178.706 176.300 -0.080 0.000 1.135 76 R CA 1.528 57.584 56.100 -0.074 0.000 0.967 76 R CB -1.321 28.956 30.300 -0.037 0.000 0.861 76 R HN 0.604 nan 8.270 nan 0.000 0.442 77 G N 1.093 109.850 108.800 -0.072 0.000 2.422 77 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 77 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 77 G C 1.625 176.471 174.900 -0.089 0.000 1.146 77 G CA 0.384 45.445 45.100 -0.065 0.000 0.769 77 G HN 0.210 nan 8.290 nan 0.000 0.547 78 I N 0.471 120.955 120.570 -0.143 0.000 2.142 78 I HA -0.158 4.011 4.170 -0.001 0.000 0.240 78 I C 2.656 178.663 176.117 -0.183 0.000 1.078 78 I CA 0.862 62.046 61.300 -0.194 0.000 1.343 78 I CB -0.203 37.564 38.000 -0.387 0.000 1.046 78 I HN 0.119 nan 8.210 nan 0.000 0.405 79 L N 0.620 121.716 121.223 -0.212 0.000 2.191 79 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 79 L C 2.455 179.284 176.870 -0.068 0.000 1.103 79 L CA 0.993 55.753 54.840 -0.133 0.000 0.769 79 L CB -0.692 41.304 42.059 -0.105 0.000 0.908 79 L HN 0.337 nan 8.230 nan 0.000 0.438 80 R N -0.392 120.070 120.500 -0.063 0.000 2.299 80 R HA 0.060 4.400 4.340 -0.001 0.000 0.197 80 R C 0.505 176.788 176.300 -0.028 0.000 0.971 80 R CA 0.067 56.145 56.100 -0.037 0.000 1.030 80 R CB -0.779 29.504 30.300 -0.029 0.000 0.932 80 R HN 0.239 nan 8.270 nan 0.000 0.477 81 N N 1.484 120.164 118.700 -0.034 0.000 2.422 81 N HA 0.169 4.908 4.740 -0.001 0.000 0.266 81 N C 0.535 176.041 175.510 -0.007 0.000 1.007 81 N CA 0.137 53.175 53.050 -0.020 0.000 0.941 81 N CB 1.792 40.266 38.487 -0.022 0.000 1.115 81 N HN 0.065 nan 8.380 nan 0.000 0.492 82 A N 4.495 127.314 122.820 -0.002 0.000 1.978 82 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 82 A C 1.611 179.202 177.584 0.011 0.000 1.170 82 A CA 1.548 53.588 52.037 0.005 0.000 0.636 82 A CB -0.081 18.921 19.000 0.003 0.000 0.810 82 A HN 0.743 nan 8.150 nan 0.000 0.448 83 K N -0.712 119.694 120.400 0.011 0.000 2.314 83 K HA 0.271 4.590 4.320 -0.001 0.000 0.198 83 K C 1.602 178.219 176.600 0.028 0.000 1.045 83 K CA 0.971 57.268 56.287 0.017 0.000 0.988 83 K CB -0.270 32.238 32.500 0.013 0.000 0.783 83 K HN 0.491 nan 8.250 nan 0.000 0.484 84 M N 0.472 120.088 119.600 0.026 0.000 2.429 84 M HA 0.086 4.565 4.480 -0.001 0.000 0.265 84 M C 2.126 178.471 176.300 0.075 0.000 1.120 84 M CA 0.835 56.162 55.300 0.045 0.000 1.173 84 M CB -0.099 32.513 32.600 0.020 0.000 1.343 84 M HN 0.039 nan 8.290 nan 0.000 0.464 85 K N 1.154 121.580 120.400 0.044 0.000 2.071 85 K HA -0.206 4.114 4.320 -0.001 0.000 0.217 85 K C -1.031 175.650 176.600 0.136 0.000 1.054 85 K CA 2.180 58.510 56.287 0.073 0.000 0.937 85 K CB -0.963 31.558 32.500 0.035 0.000 0.719 85 K HN 0.154 nan 8.250 nan 0.000 0.454 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C 1.386 178.747 177.300 0.101 0.000 1.150 86 P CA 1.018 64.169 63.100 0.085 0.000 0.814 86 P CB 0.009 31.740 31.700 0.051 0.000 0.787 87 V N -0.765 119.217 119.914 0.114 0.000 2.307 87 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 87 V C 2.564 178.763 176.094 0.175 0.000 1.045 87 V CA 1.717 64.091 62.300 0.125 0.000 1.024 87 V CB -1.635 30.256 31.823 0.113 0.000 0.651 87 V HN -0.021 nan 8.190 nan 0.000 0.449 88 Y N 1.675 122.016 120.300 0.068 0.000 2.128 88 Y HA -0.284 4.264 4.550 -0.003 0.000 0.284 88 Y C 2.350 178.289 175.900 0.064 0.000 1.154 88 Y CA 2.196 60.338 58.100 0.071 0.000 1.149 88 Y CB -0.362 38.127 38.460 0.049 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.733 119.779 120.400 0.187 0.000 2.218 89 D HA -0.154 4.486 4.640 -0.001 0.000 0.204 89 D C 2.353 178.666 176.300 0.021 0.000 0.976 89 D CA 1.547 55.595 54.000 0.081 0.000 0.853 89 D CB -0.447 40.425 40.800 0.120 0.000 0.939 89 D HN 0.501 nan 8.370 nan 0.000 0.481 90 S N -1.016 114.711 115.700 0.045 0.000 2.522 90 S HA 0.021 4.490 4.470 -0.001 0.000 0.227 90 S C 1.004 175.639 174.600 0.058 0.000 0.986 90 S CA 0.046 58.274 58.200 0.048 0.000 0.929 90 S CB 0.002 63.237 63.200 0.058 0.000 0.769 90 S HN 0.077 nan 8.310 nan 0.000 0.529 91 M N 2.725 122.336 119.600 0.018 0.000 2.471 91 M HA 0.335 4.814 4.480 -0.001 0.000 0.309 91 M C 0.016 176.275 176.300 -0.069 0.000 1.186 91 M CA -0.847 54.474 55.300 0.035 0.000 1.008 91 M CB 0.970 33.596 32.600 0.043 0.000 1.551 91 M HN 0.294 nan 8.290 nan 0.000 0.477 92 D N 0.835 121.195 120.400 -0.067 0.000 2.377 92 D HA 0.174 4.813 4.640 -0.001 0.000 0.245 92 D C 0.581 176.770 176.300 -0.186 0.000 1.196 92 D CA -0.274 53.656 54.000 -0.116 0.000 0.962 92 D CB 0.959 41.687 40.800 -0.121 0.000 1.127 92 D HN 0.671 nan 8.370 nan 0.000 0.471 93 A N 0.767 123.490 122.820 -0.160 0.000 1.972 93 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 93 A C 2.338 179.792 177.584 -0.217 0.000 1.169 93 A CA 1.243 53.190 52.037 -0.151 0.000 0.635 93 A CB -0.769 18.195 19.000 -0.060 0.000 0.810 93 A HN 0.433 nan 8.150 nan 0.000 0.446 94 V N 0.012 119.720 119.914 -0.343 0.000 2.307 94 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 94 V C 2.627 178.328 176.094 -0.655 0.000 1.045 94 V CA 2.154 64.058 62.300 -0.660 0.000 1.024 94 V CB -0.757 30.574 31.823 -0.820 0.000 0.651 94 V HN 0.543 nan 8.190 nan 0.000 0.449 95 R N -0.246 119.941 120.500 -0.521 0.000 2.096 95 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 95 R C 2.499 178.592 176.300 -0.344 0.000 1.127 95 R CA 1.259 57.062 56.100 -0.495 0.000 0.968 95 R CB -0.376 29.718 30.300 -0.344 0.000 0.861 95 R HN 0.459 nan 8.270 nan 0.000 0.440 96 R N 0.515 120.849 120.500 -0.276 0.000 2.091 96 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 96 R C 2.360 178.609 176.300 -0.085 0.000 1.136 96 R CA 1.467 57.432 56.100 -0.224 0.000 0.959 96 R CB -0.379 29.664 30.300 -0.428 0.000 0.856 96 R HN 0.221 nan 8.270 nan 0.000 0.437 97 A N 1.094 123.817 122.820 -0.162 0.000 1.933 97 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 97 A C 2.354 179.834 177.584 -0.173 0.000 1.175 97 A CA 1.662 53.645 52.037 -0.090 0.000 0.628 97 A CB -0.606 18.433 19.000 0.064 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.801 121.769 122.820 -0.417 0.000 1.940 98 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 98 A C 2.261 179.698 177.584 -0.246 0.000 1.176 98 A CA 1.898 53.593 52.037 -0.570 0.000 0.631 98 A CB -0.492 17.567 19.000 -1.568 0.000 0.814 98 A HN 0.591 nan 8.150 nan 0.000 0.446 99 M N -0.653 118.913 119.600 -0.056 0.000 2.132 99 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 99 M C 1.905 178.282 176.300 0.129 0.000 1.065 99 M CA 1.576 57.014 55.300 0.230 0.000 1.122 99 M CB -0.271 32.540 32.600 0.352 0.000 1.365 99 M HN 0.446 nan 8.290 nan 0.000 0.411 100 I N 0.187 120.820 120.570 0.106 0.000 2.226 100 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 100 I C 2.340 178.505 176.117 0.081 0.000 1.100 100 I CA 1.042 62.389 61.300 0.078 0.000 1.374 100 I CB -0.891 37.136 38.000 0.046 0.000 1.057 100 I HN 0.450 nan 8.210 nan 0.000 0.413 101 N N 1.488 120.212 118.700 0.041 0.000 2.061 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 101 N C 1.948 177.542 175.510 0.140 0.000 1.030 101 N CA 1.919 55.011 53.050 0.070 0.000 0.856 101 N CB -0.123 38.406 38.487 0.069 0.000 1.023 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 M N -0.164 119.476 119.600 0.067 0.000 2.086 102 M HA -0.125 4.354 4.480 -0.001 0.000 0.261 102 M C 2.279 178.554 176.300 -0.043 0.000 1.067 102 M CA 1.068 56.322 55.300 -0.077 0.000 1.116 102 M CB -0.235 32.174 32.600 -0.320 0.000 1.348 102 M HN -0.064 nan 8.290 nan 0.000 0.407 103 V N -0.045 119.877 119.914 0.013 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.132 178.282 176.094 0.092 0.000 1.051 103 V CA 1.883 64.196 62.300 0.022 0.000 1.036 103 V CB -0.744 31.088 31.823 0.015 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.482 120.432 119.950 0.000 0.000 2.126 104 F HA -0.274 4.252 4.527 -0.002 0.000 0.299 104 F C 2.589 178.422 175.800 0.054 0.000 1.096 104 F CA 2.446 60.469 58.000 0.038 0.000 1.255 104 F CB -0.085 38.957 39.000 0.070 0.000 0.997 104 F HN 0.142 nan 8.300 nan 0.000 0.479 105 Q N 0.106 120.101 119.800 0.325 0.000 2.033 105 Q HA -0.174 4.165 4.340 -0.001 0.000 0.196 105 Q C 2.070 178.137 176.000 0.112 0.000 0.970 105 Q CA 1.825 57.782 55.803 0.255 0.000 0.828 105 Q CB -0.113 28.803 28.738 0.298 0.000 0.895 105 Q HN 0.617 nan 8.270 nan 0.000 0.440 106 M N -1.807 117.819 119.600 0.043 0.000 2.333 106 M HA 0.360 4.839 4.480 -0.001 0.000 0.257 106 M C 0.570 176.868 176.300 -0.004 0.000 1.078 106 M CA 0.622 55.933 55.300 0.018 0.000 1.005 106 M CB 0.874 33.465 32.600 -0.016 0.000 1.444 106 M HN 0.139 nan 8.290 nan 0.000 0.496 107 G N 1.890 110.675 108.800 -0.024 0.000 2.856 107 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.674 107 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.674 107 G C -0.067 174.819 174.900 -0.023 0.000 1.519 107 G CA 0.132 45.210 45.100 -0.037 0.000 0.940 107 G HN 0.606 nan 8.290 nan 0.000 0.564 108 E N -0.236 119.949 120.200 -0.024 0.000 2.130 108 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 108 E C 2.752 179.354 176.600 0.003 0.000 0.998 108 E CA 2.077 58.469 56.400 -0.014 0.000 0.806 108 E CB -0.193 29.496 29.700 -0.019 0.000 0.738 108 E HN 0.674 nan 8.360 nan 0.000 0.459 109 T N -0.394 114.162 114.554 0.003 0.000 2.737 109 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 109 T C 1.977 176.701 174.700 0.041 0.000 1.038 109 T CA 1.149 63.258 62.100 0.014 0.000 1.144 109 T CB -0.588 68.282 68.868 0.003 0.000 0.866 109 T HN 0.331 nan 8.240 nan 0.000 0.434 110 G N 1.240 110.069 108.800 0.049 0.000 2.422 110 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.218 110 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.218 110 G C 1.493 176.495 174.900 0.169 0.000 1.140 110 G CA 0.381 45.540 45.100 0.099 0.000 0.775 110 G HN 0.234 nan 8.290 nan 0.000 0.545 111 M N 1.284 120.945 119.600 0.102 0.000 2.358 111 M HA 0.111 4.590 4.480 -0.001 0.000 0.264 111 M C 2.867 179.282 176.300 0.193 0.000 1.064 111 M CA 0.689 56.061 55.300 0.120 0.000 1.093 111 M CB -1.011 31.597 32.600 0.014 0.000 1.401 111 M HN 0.323 nan 8.290 nan 0.000 0.440 112 A N -0.118 122.771 122.820 0.115 0.000 1.940 112 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 112 A C 2.307 179.908 177.584 0.028 0.000 1.176 112 A CA 1.885 53.960 52.037 0.063 0.000 0.631 112 A CB -1.331 17.687 19.000 0.031 0.000 0.814 112 A HN 0.521 nan 8.150 nan 0.000 0.446 113 G N -2.275 106.520 108.800 -0.008 0.000 2.679 113 G HA2 0.061 4.021 3.960 -0.001 0.000 0.212 113 G HA3 0.061 4.021 3.960 -0.001 0.000 0.212 113 G C 0.786 175.454 174.900 -0.386 0.000 1.137 113 G CA 0.365 45.342 45.100 -0.205 0.000 0.787 113 G HN 0.457 nan 8.290 nan 0.000 0.534 114 F N 0.756 120.680 119.950 -0.043 0.000 2.664 114 F HA 0.196 4.722 4.527 -0.002 0.000 0.301 114 F C 2.350 178.118 175.800 -0.053 0.000 1.126 114 F CA 0.011 57.977 58.000 -0.058 0.000 1.373 114 F CB 0.057 38.995 39.000 -0.103 0.000 1.042 114 F HN -0.051 nan 8.300 nan 0.000 0.535 115 T N 0.186 114.765 114.554 0.041 0.000 2.665 115 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 115 T C 1.937 176.641 174.700 0.006 0.000 1.035 115 T CA 1.869 63.982 62.100 0.021 0.000 1.151 115 T CB -0.176 68.689 68.868 -0.005 0.000 0.862 115 T HN 0.267 nan 8.240 nan 0.000 0.438 116 N N 1.006 119.695 118.700 -0.017 0.000 2.188 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.184 116 N C 2.150 177.654 175.510 -0.010 0.000 1.018 116 N CA 0.996 54.034 53.050 -0.021 0.000 0.858 116 N CB -0.536 37.929 38.487 -0.038 0.000 0.989 116 N HN 0.305 nan 8.380 nan 0.000 0.426 117 S N 1.211 116.925 115.700 0.023 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 117 S C 2.028 176.615 174.600 -0.021 0.000 1.029 117 S CA 0.810 59.025 58.200 0.024 0.000 0.988 117 S CB -0.125 63.146 63.200 0.118 0.000 0.838 117 S HN 0.293 nan 8.310 nan 0.000 0.462 118 M N 1.107 120.710 119.600 0.004 0.000 2.117 118 M HA -0.115 4.364 4.480 -0.001 0.000 0.262 118 M C 2.310 178.596 176.300 -0.023 0.000 1.065 118 M CA 1.363 56.657 55.300 -0.011 0.000 1.114 118 M CB -0.460 32.154 32.600 0.023 0.000 1.361 118 M HN 0.235 nan 8.290 nan 0.000 0.408 119 R N 0.122 120.608 120.500 -0.024 0.000 2.091 119 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 119 R C 2.081 178.333 176.300 -0.079 0.000 1.136 119 R CA 1.545 57.620 56.100 -0.041 0.000 0.959 119 R CB -0.517 29.761 30.300 -0.037 0.000 0.856 119 R HN 0.410 nan 8.270 nan 0.000 0.437 120 M N 0.053 119.601 119.600 -0.087 0.000 2.175 120 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 120 M C 2.376 178.545 176.300 -0.218 0.000 1.063 120 M CA 1.628 56.847 55.300 -0.135 0.000 1.119 120 M CB -0.207 32.333 32.600 -0.100 0.000 1.377 120 M HN 0.154 nan 8.290 nan 0.000 0.415 121 M N -0.402 119.107 119.600 -0.152 0.000 2.117 121 M HA -0.266 4.213 4.480 -0.001 0.000 0.262 121 M C 2.290 178.452 176.300 -0.231 0.000 1.065 121 M CA 1.801 57.002 55.300 -0.165 0.000 1.114 121 M CB -0.463 32.151 32.600 0.023 0.000 1.361 121 M HN 0.317 nan 8.290 nan 0.000 0.408 122 Q N 0.242 119.971 119.800 -0.118 0.000 2.170 122 Q HA -0.210 4.129 4.340 -0.001 0.000 0.203 122 Q C 1.625 177.527 176.000 -0.162 0.000 0.976 122 Q CA 1.343 57.093 55.803 -0.088 0.000 0.858 122 Q CB 0.077 28.791 28.738 -0.040 0.000 0.907 122 Q HN 0.567 nan 8.270 nan 0.000 0.433 123 Q N -0.187 119.484 119.800 -0.215 0.000 2.482 123 Q HA -0.023 4.316 4.340 -0.001 0.000 0.209 123 Q C -0.338 175.443 176.000 -0.364 0.000 0.961 123 Q CA 0.302 55.968 55.803 -0.227 0.000 0.945 123 Q CB 0.375 29.003 28.738 -0.184 0.000 1.012 123 Q HN 0.204 nan 8.270 nan 0.000 0.515 124 K N -0.061 119.945 120.400 -0.656 0.000 3.230 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.285 124 K C -0.648 175.247 176.600 -1.176 0.000 1.196 124 K CA 0.602 56.170 56.287 -1.198 0.000 0.838 124 K CB -1.389 30.767 32.500 -0.574 0.000 1.262 124 K HN 0.249 nan 8.250 nan 0.000 0.492 125 R N 0.334 120.365 120.500 -0.782 0.000 3.235 125 R HA 0.108 4.448 4.340 -0.001 0.000 0.232 125 R C 0.724 176.856 176.300 -0.280 0.000 1.475 125 R CA -0.289 55.555 56.100 -0.427 0.000 1.405 125 R CB -0.253 29.904 30.300 -0.238 0.000 1.266 125 R HN 0.268 nan 8.270 nan 0.000 0.650 126 W N 0.556 121.863 121.300 0.012 0.000 2.358 126 W HA -0.137 4.523 4.660 0.000 0.000 0.303 126 W C 1.138 177.673 176.519 0.026 0.000 1.208 126 W CA 0.482 57.842 57.345 0.026 0.000 1.274 126 W CB 0.040 29.528 29.460 0.046 0.000 1.138 126 W HN 0.381 nan 8.180 nan 0.000 0.515 127 D N 0.165 120.706 120.400 0.235 0.000 2.178 127 D HA -0.145 4.495 4.640 -0.001 0.000 0.202 127 D C 1.809 178.164 176.300 0.092 0.000 0.974 127 D CA 1.410 55.499 54.000 0.149 0.000 0.841 127 D CB -0.411 40.453 40.800 0.107 0.000 0.953 127 D HN 0.322 nan 8.370 nan 0.000 0.478 128 E N 0.663 120.894 120.200 0.052 0.000 2.107 128 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 128 E C 2.113 178.730 176.600 0.029 0.000 0.982 128 E CA 0.862 57.275 56.400 0.021 0.000 0.809 128 E CB -0.103 29.589 29.700 -0.013 0.000 0.756 128 E HN 0.199 nan 8.360 nan 0.000 0.459 129 A N 1.892 124.736 122.820 0.039 0.000 1.933 129 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 129 A C 2.442 180.071 177.584 0.074 0.000 1.175 129 A CA 1.657 53.717 52.037 0.039 0.000 0.628 129 A CB -0.612 18.414 19.000 0.044 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.649 122.239 122.820 0.113 0.000 1.902 130 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 130 A C 2.240 179.869 177.584 0.075 0.000 1.181 130 A CA 1.742 53.858 52.037 0.130 0.000 0.623 130 A CB -0.845 18.246 19.000 0.152 0.000 0.818 130 A HN 0.357 nan 8.150 nan 0.000 0.443 131 V N 1.006 120.946 119.914 0.044 0.000 2.270 131 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 131 V C 2.524 178.613 176.094 -0.009 0.000 1.043 131 V CA 2.122 64.421 62.300 -0.001 0.000 1.014 131 V CB -0.921 30.903 31.823 0.001 0.000 0.645 131 V HN 0.743 nan 8.190 nan 0.000 0.447 132 N N 0.019 118.729 118.700 0.017 0.000 2.069 132 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 132 N C 1.925 177.480 175.510 0.074 0.000 1.031 132 N CA 2.073 55.136 53.050 0.021 0.000 0.852 132 N CB -0.155 38.346 38.487 0.022 0.000 1.018 132 N HN 0.409 nan 8.380 nan 0.000 0.423 133 M N 0.441 120.134 119.600 0.155 0.000 2.267 133 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 133 M C 2.183 178.674 176.300 0.319 0.000 1.063 133 M CA 1.397 56.915 55.300 0.363 0.000 1.090 133 M CB -0.138 32.714 32.600 0.420 0.000 1.392 133 M HN 0.220 nan 8.290 nan 0.000 0.422 134 A N 0.249 123.066 122.820 -0.006 0.000 2.067 134 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 134 A C 1.199 178.586 177.584 -0.330 0.000 1.158 134 A CA 0.936 52.686 52.037 -0.479 0.000 0.661 134 A CB -0.414 18.117 19.000 -0.781 0.000 0.801 134 A HN 0.402 nan 8.150 nan 0.000 0.452 135 K N 1.786 122.129 120.400 -0.095 0.000 2.715 135 K HA 0.198 4.517 4.320 -0.001 0.000 0.248 135 K C -0.425 176.199 176.600 0.041 0.000 1.276 135 K CA 0.336 56.604 56.287 -0.032 0.000 1.209 135 K CB -0.369 32.108 32.500 -0.039 0.000 1.509 135 K HN 0.525 nan 8.250 nan 0.000 0.261 136 S N -1.324 114.467 115.700 0.150 0.000 2.596 136 S HA 0.278 4.747 4.470 -0.001 0.000 0.270 136 S C 0.544 175.314 174.600 0.282 0.000 1.155 136 S CA -1.179 57.149 58.200 0.212 0.000 0.827 136 S CB 1.968 65.429 63.200 0.435 0.000 1.130 136 S HN 0.447 nan 8.310 nan 0.000 0.467 137 R N -0.232 120.417 120.500 0.248 0.000 2.096 137 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 137 R C 1.891 178.386 176.300 0.324 0.000 1.127 137 R CA 1.944 58.185 56.100 0.235 0.000 0.968 137 R CB -0.513 29.901 30.300 0.191 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.440 138 W N 0.667 122.111 121.300 0.240 0.000 2.317 138 W HA -0.317 4.343 4.660 0.000 0.000 0.318 138 W C 1.896 178.557 176.519 0.237 0.000 1.227 138 W CA 1.997 59.493 57.345 0.251 0.000 1.269 138 W CB -0.923 28.753 29.460 0.360 0.000 1.155 138 W HN 0.215 nan 8.180 nan 0.000 0.484 139 Y N 1.659 122.027 120.300 0.114 0.000 2.200 139 Y HA -0.213 4.337 4.550 -0.001 0.000 0.290 139 Y C 2.143 177.966 175.900 -0.128 0.000 1.137 139 Y CA 2.677 60.629 58.100 -0.248 0.000 1.163 139 Y CB -0.969 37.456 38.460 -0.058 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.300 118.501 118.700 0.168 0.000 2.120 140 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 140 N C 1.684 177.167 175.510 -0.046 0.000 1.024 140 N CA 1.613 54.697 53.050 0.057 0.000 0.852 140 N CB -0.138 38.426 38.487 0.128 0.000 1.003 140 N HN 0.384 nan 8.380 nan 0.000 0.424 141 Q N -0.437 119.360 119.800 -0.005 0.000 2.123 141 Q HA 0.016 4.356 4.340 -0.001 0.000 0.199 141 Q C 0.497 176.445 176.000 -0.087 0.000 0.966 141 Q CA 1.196 56.987 55.803 -0.021 0.000 0.845 141 Q CB -0.206 28.561 28.738 0.049 0.000 0.907 141 Q HN 0.474 nan 8.270 nan 0.000 0.439 142 T N -2.010 112.443 114.554 -0.167 0.000 3.410 142 T HA 0.305 4.655 4.350 -0.001 0.000 0.328 142 T C -2.394 172.074 174.700 -0.386 0.000 1.567 142 T CA -1.595 60.384 62.100 -0.201 0.000 1.626 142 T CB 1.423 70.228 68.868 -0.105 0.000 0.939 142 T HN -0.135 nan 8.240 nan 0.000 0.656 143 P HA -0.084 nan 4.420 nan 0.000 0.215 143 P C 1.326 178.344 177.300 -0.470 0.000 1.157 143 P CA 1.138 63.845 63.100 -0.655 0.000 0.863 143 P CB 0.173 31.533 31.700 -0.567 0.000 0.787 144 N N -0.456 118.069 118.700 -0.291 0.000 2.166 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 144 N C 1.950 177.347 175.510 -0.188 0.000 1.019 144 N CA 0.853 53.779 53.050 -0.208 0.000 0.856 144 N CB -0.734 37.665 38.487 -0.147 0.000 0.993 144 N HN 0.145 nan 8.380 nan 0.000 0.426 145 R N 0.846 121.243 120.500 -0.171 0.000 2.073 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 145 R C 1.957 178.174 176.300 -0.138 0.000 1.134 145 R CA 1.342 57.390 56.100 -0.087 0.000 0.952 145 R CB -0.283 30.016 30.300 -0.002 0.000 0.850 145 R HN 0.185 nan 8.270 nan 0.000 0.433 146 A N 1.734 124.304 122.820 -0.417 0.000 1.908 146 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 146 A C 2.013 179.429 177.584 -0.279 0.000 1.181 146 A CA 1.726 53.302 52.037 -0.769 0.000 0.627 146 A CB -0.356 17.777 19.000 -1.445 0.000 0.818 146 A HN 0.359 nan 8.150 nan 0.000 0.445 147 K N -0.564 119.728 120.400 -0.181 0.000 2.097 147 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 147 K C 2.236 178.837 176.600 0.001 0.000 1.049 147 K CA 1.312 57.592 56.287 -0.013 0.000 0.933 147 K CB -0.243 32.237 32.500 -0.033 0.000 0.717 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.771 121.232 120.500 -0.065 0.000 2.073 148 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 148 R C 2.415 178.773 176.300 0.097 0.000 1.134 148 R CA 1.370 57.404 56.100 -0.111 0.000 0.952 148 R CB -0.515 29.551 30.300 -0.389 0.000 0.850 148 R HN 0.009 nan 8.270 nan 0.000 0.433 149 V N 1.254 121.301 119.914 0.220 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.258 178.564 176.094 0.353 0.000 1.047 149 V CA 1.586 64.079 62.300 0.320 0.000 1.035 149 V CB -0.365 31.763 31.823 0.509 0.000 0.658 149 V HN 0.256 nan 8.190 nan 0.000 0.452 150 I N 0.076 120.889 120.570 0.405 0.000 2.208 150 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 150 I C 2.554 178.833 176.117 0.270 0.000 1.097 150 I CA 1.923 63.472 61.300 0.415 0.000 1.363 150 I CB -0.588 37.603 38.000 0.317 0.000 1.051 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N -0.140 114.508 114.554 0.157 0.000 2.788 151 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 151 T C 1.889 176.608 174.700 0.032 0.000 1.044 151 T CA 1.980 64.132 62.100 0.085 0.000 1.139 151 T CB -0.327 68.566 68.868 0.042 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.512 116.070 114.554 0.008 0.000 2.708 152 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 152 T C 1.594 176.131 174.700 -0.272 0.000 1.037 152 T CA 1.137 63.138 62.100 -0.164 0.000 1.146 152 T CB -0.564 68.189 68.868 -0.192 0.000 0.865 152 T HN 0.362 nan 8.240 nan 0.000 0.435 153 F N 1.032 120.912 119.950 -0.118 0.000 2.134 153 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 153 F C 2.834 178.456 175.800 -0.297 0.000 1.097 153 F CA 1.015 58.897 58.000 -0.196 0.000 1.264 153 F CB -0.160 38.849 39.000 0.015 0.000 1.001 153 F HN -0.059 nan 8.300 nan 0.000 0.479 154 R N 0.012 120.574 120.500 0.103 0.000 2.073 154 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 154 R C 2.253 178.484 176.300 -0.116 0.000 1.134 154 R CA 2.138 58.272 56.100 0.058 0.000 0.952 154 R CB -0.663 29.709 30.300 0.120 0.000 0.850 154 R HN 0.386 nan 8.270 nan 0.000 0.433 155 T N -4.286 110.182 114.554 -0.142 0.000 3.051 155 T HA 0.141 4.490 4.350 -0.001 0.000 0.255 155 T C 1.298 175.834 174.700 -0.274 0.000 1.085 155 T CA 0.686 62.692 62.100 -0.157 0.000 1.109 155 T CB 0.582 69.398 68.868 -0.086 0.000 0.921 155 T HN 0.404 nan 8.240 nan 0.000 0.488 156 G N 1.834 110.398 108.800 -0.393 0.000 2.168 156 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 156 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 156 G C 0.242 174.909 174.900 -0.389 0.000 0.997 156 G CA 0.801 45.624 45.100 -0.462 0.000 0.708 156 G HN 1.221 nan 8.290 nan 0.000 0.520 157 T N -4.391 109.973 114.554 -0.316 0.000 2.927 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.286 157 T C 0.443 175.012 174.700 -0.217 0.000 1.040 157 T CA -0.508 61.453 62.100 -0.232 0.000 1.010 157 T CB 1.362 70.187 68.868 -0.071 0.000 1.177 157 T HN 0.311 nan 8.240 nan 0.000 0.546 158 W N 0.319 121.614 121.300 -0.009 0.000 3.325 158 W HA 0.259 4.919 4.660 -0.001 0.000 0.370 158 W C 0.861 177.434 176.519 0.090 0.000 1.169 158 W CA -0.625 56.749 57.345 0.048 0.000 1.874 158 W CB -0.009 29.461 29.460 0.017 0.000 1.076 158 W HN 0.718 nan 8.180 nan 0.000 0.684 159 D N 0.958 121.479 120.400 0.202 0.000 2.158 159 D HA -0.220 4.420 4.640 -0.001 0.000 0.197 159 D C 2.199 178.565 176.300 0.109 0.000 0.995 159 D CA 1.741 55.819 54.000 0.130 0.000 0.846 159 D CB -0.552 40.286 40.800 0.063 0.000 0.941 159 D HN 0.222 nan 8.370 nan 0.000 0.456 160 A N -0.534 122.346 122.820 0.100 0.000 2.168 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 160 A C 1.298 178.754 177.584 -0.214 0.000 1.152 160 A CA 0.670 52.667 52.037 -0.067 0.000 0.716 160 A CB -0.533 18.393 19.000 -0.124 0.000 0.794 160 A HN 0.260 nan 8.150 nan 0.000 0.465 161 Y N -0.247 120.114 120.300 0.102 0.000 2.458 161 Y HA 0.235 4.784 4.550 -0.001 0.000 0.256 161 Y C 1.026 176.945 175.900 0.032 0.000 1.159 161 Y CA 0.092 58.237 58.100 0.074 0.000 1.261 161 Y CB 0.290 38.812 38.460 0.102 0.000 1.119 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.479 120.400 0.131 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.331 56.287 0.074 0.000 0.838 162 K CB 0.000 32.545 32.500 0.075 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543