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 1n5w_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVPFE E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 A N 1.136 123.960 122.820 0.006 0.000 2.312 4 A HA 0.491 4.811 4.320 -0.000 0.000 0.326 4 A C -1.139 176.477 177.584 0.053 0.000 1.172 4 A CA -0.268 51.778 52.037 0.016 0.000 0.821 4 A CB 0.462 19.447 19.000 -0.026 0.000 1.166 4 A HN 0.734 nan 8.150 nan 0.000 0.493 5 H N 2.008 121.058 119.070 -0.033 0.000 2.552 5 H HA 0.599 5.155 4.556 -0.000 0.000 0.311 5 H C -0.448 174.857 175.328 -0.039 0.000 1.071 5 H CA -0.484 55.548 56.048 -0.026 0.000 1.307 5 H CB 0.440 30.195 29.762 -0.013 0.000 1.416 5 H HN 0.647 nan 8.280 nan 0.000 0.464 6 I N 1.336 121.689 120.570 -0.362 0.000 2.646 6 I HA 0.601 4.771 4.170 -0.000 0.000 0.299 6 I C -1.090 174.792 176.117 -0.393 0.000 1.036 6 I CA -0.911 60.168 61.300 -0.368 0.000 1.074 6 I CB 2.574 40.412 38.000 -0.270 0.000 1.258 6 I HN 0.546 nan 8.210 nan 0.000 0.430 7 E N 6.279 126.307 120.200 -0.286 0.000 2.246 7 E HA 0.721 5.071 4.350 -0.000 0.000 0.266 7 E C -1.146 175.410 176.600 -0.074 0.000 0.880 7 E CA -0.730 55.578 56.400 -0.153 0.000 0.762 7 E CB 2.884 32.506 29.700 -0.130 0.000 1.180 7 E HN 0.715 nan 8.360 nan 0.000 0.416 8 L N -1.435 119.778 121.223 -0.016 0.000 2.656 8 L HA 0.754 5.094 4.340 -0.000 0.000 0.252 8 L C -1.005 175.887 176.870 0.036 0.000 1.129 8 L CA -0.916 53.929 54.840 0.008 0.000 0.962 8 L CB 2.182 44.249 42.059 0.014 0.000 1.565 8 L HN 0.246 nan 8.230 nan 0.000 0.389 9 T N 1.505 116.081 114.554 0.037 0.000 2.841 9 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 9 T C -0.588 174.139 174.700 0.046 0.000 0.991 9 T CA -0.133 61.991 62.100 0.040 0.000 0.966 9 T CB 1.338 70.215 68.868 0.015 0.000 0.962 9 T HN 0.459 nan 8.240 nan 0.000 0.438 10 I N 3.080 123.688 120.570 0.064 0.000 2.447 10 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 10 I C -0.238 175.910 176.117 0.051 0.000 1.023 10 I CA -0.998 60.335 61.300 0.056 0.000 1.083 10 I CB 1.565 39.606 38.000 0.068 0.000 1.245 10 I HN 0.578 nan 8.210 nan 0.000 0.434 11 N N 4.877 123.575 118.700 -0.004 0.000 2.727 11 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 11 N C 0.945 176.322 175.510 -0.221 0.000 1.048 11 N CA 1.395 54.412 53.050 -0.055 0.000 0.714 11 N CB -0.952 37.547 38.487 0.021 0.000 0.959 11 N HN 1.199 nan 8.380 nan 0.000 0.544 12 G N -1.790 106.897 108.800 -0.189 0.000 2.179 12 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 12 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 12 G C -0.162 174.558 174.900 -0.301 0.000 0.977 12 G CA 0.796 45.739 45.100 -0.262 0.000 0.641 12 G HN 0.773 nan 8.290 nan 0.000 0.533 13 H N 0.726 119.795 119.070 -0.002 0.000 2.472 13 H HA 0.526 5.082 4.556 -0.000 0.000 0.338 13 H C -2.425 172.908 175.328 0.009 0.000 1.133 13 H CA -2.079 53.970 56.048 0.002 0.000 1.216 13 H CB 1.621 31.382 29.762 -0.003 0.000 1.497 13 H HN 0.086 nan 8.280 nan 0.000 0.500 14 P HA 0.020 nan 4.420 nan 0.000 0.268 14 P C -0.843 176.510 177.300 0.088 0.000 1.205 14 P CA -0.027 63.125 63.100 0.086 0.000 0.771 14 P CB 0.750 32.489 31.700 0.065 0.000 0.858 15 V N 2.938 122.899 119.914 0.079 0.000 2.638 15 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 15 V C -0.183 175.958 176.094 0.079 0.000 1.052 15 V CA -0.463 61.892 62.300 0.092 0.000 0.885 15 V CB 1.874 33.777 31.823 0.134 0.000 0.999 15 V HN 0.516 nan 8.190 nan 0.000 0.424 16 E N 3.047 123.298 120.200 0.084 0.000 2.246 16 E HA 0.822 5.172 4.350 -0.000 0.000 0.266 16 E C -0.930 175.737 176.600 0.112 0.000 0.880 16 E CA -0.405 56.033 56.400 0.063 0.000 0.762 16 E CB 2.065 31.819 29.700 0.089 0.000 1.180 16 E HN 0.960 nan 8.360 nan 0.000 0.416 17 A N 4.058 126.933 122.820 0.092 0.000 2.602 17 A HA 0.625 4.945 4.320 -0.000 0.000 0.290 17 A C -1.808 175.840 177.584 0.106 0.000 1.114 17 A CA -0.741 51.388 52.037 0.153 0.000 0.683 17 A CB 1.191 20.381 19.000 0.317 0.000 1.281 17 A HN 0.580 nan 8.150 nan 0.000 0.416 18 L N 1.362 122.660 121.223 0.124 0.000 2.313 18 L HA 0.690 5.030 4.340 -0.000 0.000 0.283 18 L C -0.500 176.409 176.870 0.065 0.000 1.013 18 L CA -0.954 53.940 54.840 0.089 0.000 0.816 18 L CB 1.610 43.723 42.059 0.090 0.000 1.236 18 L HN 0.726 nan 8.230 nan 0.000 0.419 19 V N -0.827 119.091 119.914 0.006 0.000 2.962 19 V HA 0.572 4.692 4.120 -0.000 0.000 0.313 19 V C -0.355 175.736 176.094 -0.004 0.000 1.099 19 V CA -0.999 61.300 62.300 -0.001 0.000 0.971 19 V CB 2.143 33.898 31.823 -0.113 0.000 1.028 19 V HN 0.559 nan 8.190 nan 0.000 0.430 20 E N 2.689 122.897 120.200 0.014 0.000 2.390 20 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 20 E C -1.919 174.660 176.600 -0.035 0.000 1.076 20 E CA -1.734 54.662 56.400 -0.007 0.000 0.905 20 E CB 1.462 31.166 29.700 0.007 0.000 0.984 20 E HN 0.533 nan 8.360 nan 0.000 0.427 21 P HA -0.165 nan 4.420 nan 0.000 0.216 21 P C 1.096 178.245 177.300 -0.252 0.000 1.150 21 P CA 1.590 64.593 63.100 -0.161 0.000 0.837 21 P CB 0.122 31.705 31.700 -0.194 0.000 0.786 22 R N -1.442 118.942 120.500 -0.193 0.000 2.307 22 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 22 R C 0.118 176.559 176.300 0.235 0.000 1.000 22 R CA 0.465 56.474 56.100 -0.151 0.000 1.023 22 R CB -1.380 28.879 30.300 -0.069 0.000 0.908 22 R HN -0.059 nan 8.270 nan 0.000 0.473 23 T N 2.761 117.430 114.554 0.192 0.000 2.793 23 T HA 0.118 4.468 4.350 -0.000 0.000 0.289 23 T C 0.246 175.159 174.700 0.356 0.000 0.956 23 T CA -0.056 62.200 62.100 0.261 0.000 1.177 23 T CB 0.407 69.388 68.868 0.189 0.000 0.897 23 T HN 0.149 nan 8.240 nan 0.000 0.533 24 L N 4.035 125.459 121.223 0.334 0.000 2.485 24 L HA 0.065 4.405 4.340 -0.000 0.000 0.275 24 L C 1.829 178.765 176.870 0.111 0.000 1.207 24 L CA -0.564 54.357 54.840 0.135 0.000 0.855 24 L CB 0.176 42.237 42.059 0.002 0.000 1.114 24 L HN 0.560 nan 8.230 nan 0.000 0.485 25 L N 3.516 124.758 121.223 0.032 0.000 2.079 25 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 25 L C 2.021 178.937 176.870 0.076 0.000 1.081 25 L CA 1.730 56.621 54.840 0.085 0.000 0.752 25 L CB -0.462 41.616 42.059 0.031 0.000 0.896 25 L HN 0.672 nan 8.230 nan 0.000 0.433 26 I N -0.612 119.920 120.570 -0.064 0.000 2.208 26 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 26 I C 2.270 178.337 176.117 -0.083 0.000 1.097 26 I CA 1.919 63.141 61.300 -0.129 0.000 1.363 26 I CB -0.446 37.404 38.000 -0.251 0.000 1.051 26 I HN 0.464 nan 8.210 nan 0.000 0.413 27 H N -1.868 117.250 119.070 0.081 0.000 2.436 27 H HA -0.084 4.472 4.556 -0.000 0.000 0.294 27 H C 1.839 177.236 175.328 0.114 0.000 1.048 27 H CA 1.407 57.505 56.048 0.083 0.000 1.353 27 H CB -0.197 29.620 29.762 0.091 0.000 1.414 27 H HN 0.388 nan 8.280 nan 0.000 0.536 28 F N 1.364 121.387 119.950 0.121 0.000 2.102 28 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 28 F C 1.930 177.755 175.800 0.042 0.000 1.105 28 F CA 1.306 59.349 58.000 0.073 0.000 1.239 28 F CB -0.462 38.570 39.000 0.054 0.000 0.991 28 F HN 0.040 nan 8.300 nan 0.000 0.474 29 I N 0.065 120.607 120.570 -0.047 0.000 2.142 29 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 29 I C 2.602 178.626 176.117 -0.155 0.000 1.078 29 I CA 1.533 62.730 61.300 -0.172 0.000 1.343 29 I CB -0.451 37.519 38.000 -0.049 0.000 1.046 29 I HN 0.073 nan 8.210 nan 0.000 0.405 30 R N 0.252 120.717 120.500 -0.058 0.000 2.057 30 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 30 R C 2.243 178.527 176.300 -0.026 0.000 1.136 30 R CA 1.076 57.160 56.100 -0.027 0.000 0.952 30 R CB -0.161 30.161 30.300 0.037 0.000 0.848 30 R HN 0.307 nan 8.270 nan 0.000 0.430 31 E N 0.482 120.687 120.200 0.009 0.000 2.140 31 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 31 E C 1.977 178.556 176.600 -0.035 0.000 0.973 31 E CA 1.010 57.418 56.400 0.014 0.000 0.829 31 E CB 0.217 29.953 29.700 0.061 0.000 0.781 31 E HN 0.440 nan 8.360 nan 0.000 0.466 32 Q N -0.154 119.584 119.800 -0.104 0.000 2.304 32 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 32 Q C 1.808 177.657 176.000 -0.252 0.000 0.936 32 Q CA 0.478 56.190 55.803 -0.153 0.000 0.878 32 Q CB 0.339 29.001 28.738 -0.126 0.000 0.983 32 Q HN 0.066 nan 8.270 nan 0.000 0.516 33 Q N 0.374 119.936 119.800 -0.398 0.000 2.392 33 Q HA 0.090 4.430 4.340 -0.000 0.000 0.203 33 Q C -0.214 175.677 176.000 -0.183 0.000 0.917 33 Q CA 0.192 55.799 55.803 -0.328 0.000 0.939 33 Q CB 0.228 28.701 28.738 -0.442 0.000 1.063 33 Q HN 0.437 nan 8.270 nan 0.000 0.516 34 N N 0.241 118.855 118.700 -0.142 0.000 2.714 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 34 N C -0.909 174.553 175.510 -0.081 0.000 1.117 34 N CA -0.047 52.952 53.050 -0.086 0.000 0.719 34 N CB -1.144 37.302 38.487 -0.068 0.000 1.081 34 N HN 0.183 nan 8.380 nan 0.000 0.557 35 L N 1.462 122.625 121.223 -0.100 0.000 2.397 35 L HA 0.181 4.521 4.340 -0.000 0.000 0.263 35 L C 1.428 178.243 176.870 -0.092 0.000 1.136 35 L CA -0.137 54.647 54.840 -0.094 0.000 1.019 35 L CB 0.238 42.235 42.059 -0.103 0.000 1.352 35 L HN 0.174 nan 8.230 nan 0.000 0.420 36 T N -3.663 110.849 114.554 -0.071 0.000 3.188 36 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 36 T C 1.713 176.345 174.700 -0.114 0.000 1.077 36 T CA 0.295 62.365 62.100 -0.049 0.000 0.967 36 T CB 0.548 69.421 68.868 0.008 0.000 1.006 36 T HN 0.542 nan 8.240 nan 0.000 0.552 37 G N 1.959 110.645 108.800 -0.190 0.000 2.404 37 G HA2 0.225 4.185 3.960 -0.000 0.000 0.215 37 G HA3 0.225 4.185 3.960 -0.000 0.000 0.215 37 G C 0.868 175.366 174.900 -0.670 0.000 1.174 37 G CA 0.135 45.027 45.100 -0.347 0.000 0.780 37 G HN 0.843 nan 8.290 nan 0.000 0.537 38 A N 0.085 122.647 122.820 -0.430 0.000 2.540 38 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 38 A C -0.275 177.047 177.584 -0.437 0.000 1.061 38 A CA 0.162 51.956 52.037 -0.404 0.000 0.758 38 A CB -0.125 18.749 19.000 -0.211 0.000 0.991 38 A HN 0.628 nan 8.150 nan 0.000 0.502 39 H N -0.181 118.736 119.070 -0.255 0.000 2.834 39 H HA 0.614 5.170 4.556 -0.000 0.000 0.369 39 H C -0.858 174.364 175.328 -0.176 0.000 1.174 39 H CA -0.864 54.985 56.048 -0.333 0.000 1.165 39 H CB 1.775 30.988 29.762 -0.915 0.000 1.820 39 H HN 0.562 nan 8.280 nan 0.000 0.558 40 I N 1.031 121.660 120.570 0.098 0.000 2.354 40 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 40 I C 0.731 176.983 176.117 0.225 0.000 0.989 40 I CA 0.036 61.402 61.300 0.110 0.000 1.188 40 I CB 1.679 39.738 38.000 0.098 0.000 1.342 40 I HN 0.878 nan 8.210 nan 0.000 0.457 41 G N 4.750 113.657 108.800 0.177 0.000 3.274 41 G HA2 0.304 4.264 3.960 -0.000 0.000 0.250 41 G HA3 0.304 4.264 3.960 -0.000 0.000 0.250 41 G C 0.009 174.983 174.900 0.123 0.000 1.024 41 G CA 0.212 45.434 45.100 0.203 0.000 0.840 41 G HN 0.727 nan 8.290 nan 0.000 0.522 42 C N -0.977 118.382 119.300 0.099 0.000 3.295 42 C HA 0.676 5.136 4.460 -0.000 0.000 0.341 42 C C -0.640 174.393 174.990 0.072 0.000 1.418 42 C CA -0.110 58.960 59.018 0.087 0.000 1.240 42 C CB 1.603 29.408 27.740 0.109 0.000 1.562 42 C HN 0.159 nan 8.230 nan 0.000 0.457 43 D N -0.661 119.784 120.400 0.074 0.000 2.503 43 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 43 D C 1.016 177.351 176.300 0.058 0.000 1.183 43 D CA 0.863 54.899 54.000 0.060 0.000 0.827 43 D CB -0.141 40.694 40.800 0.059 0.000 1.034 43 D HN 0.913 nan 8.370 nan 0.000 0.510 44 T N -3.861 110.748 114.554 0.091 0.000 3.091 44 T HA 0.302 4.652 4.350 -0.000 0.000 0.277 44 T C 0.515 175.189 174.700 -0.042 0.000 0.996 44 T CA 0.137 62.296 62.100 0.098 0.000 0.897 44 T CB -0.055 68.968 68.868 0.257 0.000 1.109 44 T HN -0.066 nan 8.240 nan 0.000 0.534 45 S N 0.316 115.981 115.700 -0.057 0.000 3.315 45 S HA -0.194 4.276 4.470 -0.000 0.000 0.283 45 S C 0.624 175.082 174.600 -0.235 0.000 1.279 45 S CA 1.135 59.244 58.200 -0.153 0.000 0.984 45 S CB -2.071 61.021 63.200 -0.181 0.000 1.184 45 S HN 0.854 nan 8.310 nan 0.000 0.653 46 H N -0.093 118.974 119.070 -0.004 0.000 2.431 46 H HA 0.120 4.676 4.556 -0.000 0.000 0.295 46 H C 2.440 177.772 175.328 0.007 0.000 1.038 46 H CA 1.450 57.498 56.048 -0.001 0.000 1.360 46 H CB -0.127 29.639 29.762 0.008 0.000 1.433 46 H HN 0.786 nan 8.280 nan 0.000 0.536 47 C N -0.696 118.683 119.300 0.132 0.000 2.485 47 C HA 0.389 4.849 4.460 -0.000 0.000 0.277 47 C C 2.304 177.336 174.990 0.070 0.000 1.376 47 C CA 0.412 59.495 59.018 0.109 0.000 1.759 47 C CB -0.539 27.268 27.740 0.112 0.000 1.970 47 C HN 0.703 nan 8.230 nan 0.000 0.509 48 G N 0.572 109.390 108.800 0.030 0.000 2.168 48 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.263 48 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.263 48 G C 1.246 176.144 174.900 -0.003 0.000 0.977 48 G CA 0.853 45.956 45.100 0.006 0.000 0.659 48 G HN 1.466 nan 8.290 nan 0.000 0.533 49 A N -0.182 122.643 122.820 0.008 0.000 2.070 49 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 49 A C 2.538 180.074 177.584 -0.081 0.000 1.159 49 A CA 2.387 54.411 52.037 -0.022 0.000 0.656 49 A CB -0.886 18.118 19.000 0.006 0.000 0.800 49 A HN 1.803 nan 8.150 nan 0.000 0.453 50 C N -1.863 117.396 119.300 -0.068 0.000 2.625 50 C HA 0.329 4.789 4.460 -0.000 0.000 0.285 50 C C 0.883 175.820 174.990 -0.089 0.000 1.279 50 C CA -0.440 58.523 59.018 -0.092 0.000 1.698 50 C CB -2.214 25.475 27.740 -0.085 0.000 1.821 50 C HN 0.325 nan 8.230 nan 0.000 0.600 51 T N 2.802 117.310 114.554 -0.077 0.000 2.888 51 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 51 T C 0.315 174.975 174.700 -0.067 0.000 1.001 51 T CA 0.588 62.651 62.100 -0.062 0.000 1.147 51 T CB 0.802 69.643 68.868 -0.045 0.000 0.931 51 T HN 0.766 nan 8.240 nan 0.000 0.541 52 V N 0.459 120.342 119.914 -0.051 0.000 3.126 52 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 52 V C -0.781 175.304 176.094 -0.015 0.000 1.138 52 V CA -1.370 60.904 62.300 -0.042 0.000 1.034 52 V CB 2.311 34.110 31.823 -0.040 0.000 1.075 52 V HN 0.642 nan 8.190 nan 0.000 0.442 53 D N 1.137 121.538 120.400 0.001 0.000 2.274 53 D HA 0.610 5.250 4.640 -0.000 0.000 0.239 53 D C -0.920 175.391 176.300 0.019 0.000 1.104 53 D CA -0.000 54.020 54.000 0.033 0.000 0.840 53 D CB 1.370 42.230 40.800 0.099 0.000 1.100 53 D HN 0.847 nan 8.370 nan 0.000 0.477 54 L N 3.643 124.874 121.223 0.013 0.000 2.441 54 L HA 0.315 4.655 4.340 -0.000 0.000 0.270 54 L C -0.866 176.007 176.870 0.006 0.000 0.973 54 L CA -0.599 54.246 54.840 0.007 0.000 0.842 54 L CB 1.322 43.381 42.059 -0.001 0.000 1.239 54 L HN 0.391 nan 8.230 nan 0.000 0.406 55 D N 4.501 124.905 120.400 0.007 0.000 2.692 55 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 55 D C 1.070 177.372 176.300 0.003 0.000 1.172 55 D CA 1.666 55.669 54.000 0.004 0.000 0.636 55 D CB -0.823 39.977 40.800 -0.000 0.000 1.028 55 D HN 1.160 nan 8.370 nan 0.000 0.419 56 G N -1.298 107.506 108.800 0.008 0.000 2.148 56 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 56 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 56 G C 0.279 175.177 174.900 -0.004 0.000 0.981 56 G CA 0.666 45.766 45.100 0.001 0.000 0.670 56 G HN 0.462 nan 8.290 nan 0.000 0.528 57 M N 0.347 119.947 119.600 0.001 0.000 2.530 57 M HA 0.505 4.985 4.480 -0.000 0.000 0.307 57 M C -0.150 176.149 176.300 -0.001 0.000 1.161 57 M CA -0.653 54.644 55.300 -0.005 0.000 0.903 57 M CB 2.369 34.964 32.600 -0.009 0.000 1.711 57 M HN -0.003 nan 8.290 nan 0.000 0.451 58 S N 1.847 117.543 115.700 -0.006 0.000 2.439 58 S HA 0.506 4.976 4.470 -0.000 0.000 0.282 58 S C -0.459 174.128 174.600 -0.022 0.000 1.170 58 S CA -0.676 57.519 58.200 -0.009 0.000 1.054 58 S CB 0.435 63.630 63.200 -0.010 0.000 0.956 58 S HN 0.431 nan 8.310 nan 0.000 0.490 59 V N 4.628 124.526 119.914 -0.027 0.000 2.540 59 V HA 0.331 4.451 4.120 -0.000 0.000 0.302 59 V C -0.109 175.954 176.094 -0.051 0.000 1.035 59 V CA -0.989 61.288 62.300 -0.039 0.000 0.873 59 V CB 1.921 33.723 31.823 -0.035 0.000 0.992 59 V HN 0.713 nan 8.190 nan 0.000 0.428 60 K N 2.451 122.813 120.400 -0.063 0.000 2.262 60 K HA 0.131 4.451 4.320 -0.000 0.000 0.288 60 K C 1.245 177.792 176.600 -0.089 0.000 1.090 60 K CA 0.151 56.394 56.287 -0.073 0.000 0.918 60 K CB 0.591 33.044 32.500 -0.079 0.000 1.139 60 K HN 0.876 nan 8.250 nan 0.000 0.462 61 S N 0.428 116.077 115.700 -0.086 0.000 2.547 61 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 61 S C 1.854 176.376 174.600 -0.131 0.000 0.980 61 S CA 0.690 58.835 58.200 -0.092 0.000 0.941 61 S CB -0.688 62.472 63.200 -0.067 0.000 0.763 61 S HN 0.804 nan 8.310 nan 0.000 0.532 62 C N 0.140 119.356 119.300 -0.140 0.000 2.576 62 C HA 0.323 4.783 4.460 -0.000 0.000 0.267 62 C C 1.441 176.319 174.990 -0.186 0.000 1.364 62 C CA 0.025 58.943 59.018 -0.167 0.000 1.723 62 C CB -1.806 25.857 27.740 -0.127 0.000 1.778 62 C HN 0.480 nan 8.230 nan 0.000 0.572 63 T N 0.839 115.279 114.554 -0.190 0.000 3.296 63 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 63 T C -0.381 174.156 174.700 -0.272 0.000 1.014 63 T CA 0.153 62.122 62.100 -0.219 0.000 0.920 63 T CB -0.217 68.559 68.868 -0.152 0.000 1.143 63 T HN 0.688 nan 8.240 nan 0.000 0.522 64 M N 0.989 120.390 119.600 -0.331 0.000 2.421 64 M HA 0.577 5.057 4.480 -0.000 0.000 0.287 64 M C -1.820 174.249 176.300 -0.386 0.000 1.183 64 M CA -0.834 54.282 55.300 -0.308 0.000 0.916 64 M CB 1.706 34.225 32.600 -0.135 0.000 1.701 64 M HN -0.048 nan 8.290 nan 0.000 0.470 65 F N 1.841 121.781 119.950 -0.017 0.000 2.375 65 F HA 0.524 5.051 4.527 -0.000 0.000 0.333 65 F C 1.378 177.150 175.800 -0.048 0.000 1.104 65 F CA 0.230 58.219 58.000 -0.019 0.000 1.149 65 F CB 1.061 40.049 39.000 -0.020 0.000 1.190 65 F HN 0.811 nan 8.300 nan 0.000 0.533 66 A N 1.711 124.598 122.820 0.111 0.000 1.948 66 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 66 A C 2.143 179.654 177.584 -0.122 0.000 1.177 66 A CA 2.308 54.292 52.037 -0.087 0.000 0.636 66 A CB -1.324 17.498 19.000 -0.298 0.000 0.815 66 A HN 0.769 nan 8.150 nan 0.000 0.449 67 V N -2.534 117.353 119.914 -0.045 0.000 2.720 67 V HA -0.278 3.842 4.120 -0.000 0.000 0.256 67 V C 1.956 178.036 176.094 -0.024 0.000 1.082 67 V CA 2.125 64.388 62.300 -0.062 0.000 1.101 67 V CB -1.229 30.565 31.823 -0.047 0.000 0.693 67 V HN 0.634 nan 8.190 nan 0.000 0.479 68 Q N 0.877 120.696 119.800 0.031 0.000 2.369 68 Q HA 0.190 4.530 4.340 -0.000 0.000 0.206 68 Q C 2.071 178.066 176.000 -0.007 0.000 0.963 68 Q CA 1.249 57.069 55.803 0.028 0.000 0.894 68 Q CB -0.202 28.571 28.738 0.059 0.000 0.965 68 Q HN 0.776 nan 8.270 nan 0.000 0.475 69 A N 0.753 123.554 122.820 -0.031 0.000 2.345 69 A HA 0.039 4.359 4.320 -0.000 0.000 0.225 69 A C 0.315 177.866 177.584 -0.054 0.000 1.243 69 A CA -0.420 51.596 52.037 -0.034 0.000 0.875 69 A CB -0.099 18.887 19.000 -0.024 0.000 0.929 69 A HN 0.148 nan 8.150 nan 0.000 0.502 70 N N 0.625 119.283 118.700 -0.071 0.000 2.357 70 N HA 0.249 4.989 4.740 -0.000 0.000 0.257 70 N C 1.333 176.812 175.510 -0.051 0.000 1.250 70 N CA 1.702 54.703 53.050 -0.081 0.000 0.862 70 N CB 0.247 38.682 38.487 -0.086 0.000 1.066 70 N HN 0.622 nan 8.380 nan 0.000 0.468 71 G N 1.021 109.791 108.800 -0.049 0.000 2.184 71 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 71 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 71 G C 0.303 175.194 174.900 -0.015 0.000 0.975 71 G CA 0.653 45.736 45.100 -0.029 0.000 0.642 71 G HN 0.958 nan 8.290 nan 0.000 0.536 72 A N -0.381 122.431 122.820 -0.013 0.000 2.287 72 A HA 0.804 5.124 4.320 -0.000 0.000 0.273 72 A C 0.673 178.261 177.584 0.006 0.000 1.091 72 A CA 0.868 52.903 52.037 -0.003 0.000 0.817 72 A CB 1.093 20.092 19.000 -0.001 0.000 1.069 72 A HN 1.493 nan 8.150 nan 0.000 0.492 73 S N 0.132 115.836 115.700 0.006 0.000 2.456 73 S HA 0.629 5.099 4.470 -0.000 0.000 0.316 73 S C -0.676 173.931 174.600 0.011 0.000 1.089 73 S CA -0.496 57.709 58.200 0.009 0.000 1.101 73 S CB -0.277 62.925 63.200 0.003 0.000 0.995 73 S HN 0.444 nan 8.310 nan 0.000 0.468 74 I N 3.817 124.396 120.570 0.016 0.000 2.530 74 I HA 0.381 4.551 4.170 -0.000 0.000 0.297 74 I C -0.216 175.899 176.117 -0.003 0.000 1.011 74 I CA -0.589 60.718 61.300 0.013 0.000 1.107 74 I CB 2.487 40.504 38.000 0.028 0.000 1.285 74 I HN 0.456 nan 8.210 nan 0.000 0.436 75 T N 3.192 117.737 114.554 -0.015 0.000 2.792 75 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 75 T C 0.050 174.713 174.700 -0.062 0.000 0.990 75 T CA -0.657 61.415 62.100 -0.047 0.000 0.960 75 T CB 1.493 70.319 68.868 -0.071 0.000 0.939 75 T HN 0.756 nan 8.240 nan 0.000 0.439 76 T N -0.061 114.449 114.554 -0.073 0.000 2.922 76 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 76 T C 1.369 175.997 174.700 -0.119 0.000 1.005 76 T CA -0.832 61.212 62.100 -0.093 0.000 0.982 76 T CB 0.766 69.582 68.868 -0.087 0.000 1.158 76 T HN 0.219 nan 8.240 nan 0.000 0.566 77 I N 0.886 121.373 120.570 -0.139 0.000 2.335 77 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 77 I C 2.098 178.142 176.117 -0.121 0.000 1.129 77 I CA 1.557 62.767 61.300 -0.149 0.000 1.402 77 I CB -0.766 37.130 38.000 -0.175 0.000 1.069 77 I HN 0.786 nan 8.210 nan 0.000 0.424 78 E N 0.055 120.196 120.200 -0.100 0.000 2.265 78 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 78 E C 2.056 178.623 176.600 -0.055 0.000 0.996 78 E CA 1.036 57.394 56.400 -0.069 0.000 0.832 78 E CB -0.544 29.123 29.700 -0.056 0.000 0.756 78 E HN 0.578 nan 8.360 nan 0.000 0.491 79 G N -0.545 108.212 108.800 -0.071 0.000 3.042 79 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.212 79 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.212 79 G C 1.158 175.996 174.900 -0.102 0.000 1.166 79 G CA -0.090 44.967 45.100 -0.073 0.000 0.767 79 G HN 0.051 nan 8.290 nan 0.000 0.546 80 M N 0.827 120.358 119.600 -0.115 0.000 2.357 80 M HA 0.285 4.765 4.480 -0.000 0.000 0.266 80 M C 1.671 177.923 176.300 -0.081 0.000 1.095 80 M CA 0.050 55.267 55.300 -0.138 0.000 1.156 80 M CB -0.532 31.971 32.600 -0.162 0.000 1.365 80 M HN 0.177 nan 8.290 nan 0.000 0.447 81 A N 1.100 123.887 122.820 -0.055 0.000 2.425 81 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 81 A C 0.397 177.969 177.584 -0.020 0.000 1.077 81 A CA -0.051 51.968 52.037 -0.029 0.000 0.781 81 A CB 0.003 18.991 19.000 -0.021 0.000 1.020 81 A HN 0.419 nan 8.150 nan 0.000 0.494 82 A N 2.514 125.329 122.820 -0.007 0.000 2.386 82 A HA 0.546 4.866 4.320 -0.000 0.000 0.248 82 A C -0.977 176.607 177.584 0.000 0.000 1.082 82 A CA -0.983 51.053 52.037 -0.003 0.000 0.789 82 A CB -0.171 18.832 19.000 0.005 0.000 1.025 82 A HN 0.664 nan 8.150 nan 0.000 0.490 83 P HA -0.153 nan 4.420 nan 0.000 0.222 83 P C 0.291 177.596 177.300 0.009 0.000 1.147 83 P CA 1.495 64.599 63.100 0.008 0.000 0.790 83 P CB -0.100 31.605 31.700 0.008 0.000 0.780 84 D N -1.304 119.101 120.400 0.008 0.000 2.336 84 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 84 D C 1.503 177.809 176.300 0.009 0.000 1.061 84 D CA 0.607 54.612 54.000 0.009 0.000 0.875 84 D CB -0.729 40.077 40.800 0.010 0.000 0.904 84 D HN 0.273 nan 8.370 nan 0.000 0.525 85 G N 0.040 108.845 108.800 0.008 0.000 2.258 85 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 85 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 85 G C 0.571 175.477 174.900 0.010 0.000 1.006 85 G CA 0.331 45.436 45.100 0.008 0.000 0.620 85 G HN 0.853 nan 8.290 nan 0.000 0.511 86 T N 1.051 115.613 114.554 0.013 0.000 2.919 86 T HA 0.587 4.937 4.350 -0.000 0.000 0.302 86 T C 0.848 175.559 174.700 0.019 0.000 1.031 86 T CA -0.459 61.653 62.100 0.019 0.000 1.127 86 T CB 1.013 69.896 68.868 0.024 0.000 0.952 86 T HN 0.589 nan 8.240 nan 0.000 0.540 87 L N 3.349 124.587 121.223 0.026 0.000 2.452 87 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 87 L C 1.475 178.368 176.870 0.039 0.000 1.188 87 L CA -0.851 54.004 54.840 0.026 0.000 0.821 87 L CB 0.599 42.677 42.059 0.032 0.000 1.102 87 L HN 1.011 nan 8.230 nan 0.000 0.470 88 S N 0.999 116.717 115.700 0.030 0.000 2.589 88 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 88 S C 1.122 175.780 174.600 0.096 0.000 1.342 88 S CA -0.144 58.084 58.200 0.047 0.000 1.005 88 S CB 1.381 64.593 63.200 0.020 0.000 0.909 88 S HN 0.704 nan 8.310 nan 0.000 0.555 89 A N 1.557 124.448 122.820 0.119 0.000 1.917 89 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 89 A C 2.190 179.916 177.584 0.235 0.000 1.182 89 A CA 1.714 53.857 52.037 0.177 0.000 0.633 89 A CB -1.137 17.948 19.000 0.142 0.000 0.819 89 A HN 0.847 nan 8.150 nan 0.000 0.448 90 L N -1.136 120.208 121.223 0.203 0.000 2.056 90 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 90 L C 2.930 179.953 176.870 0.255 0.000 1.078 90 L CA 1.563 56.563 54.840 0.266 0.000 0.749 90 L CB -0.506 41.670 42.059 0.195 0.000 0.901 90 L HN 0.486 nan 8.230 nan 0.000 0.433 91 Q N -0.420 119.444 119.800 0.107 0.000 2.084 91 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 91 Q C 2.115 178.184 176.000 0.115 0.000 0.978 91 Q CA 1.886 57.725 55.803 0.060 0.000 0.844 91 Q CB -0.145 28.593 28.738 0.001 0.000 0.898 91 Q HN 0.472 nan 8.270 nan 0.000 0.426 92 E N 0.022 120.291 120.200 0.116 0.000 2.051 92 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 92 E C 2.049 178.618 176.600 -0.052 0.000 0.991 92 E CA 1.147 57.594 56.400 0.078 0.000 0.799 92 E CB -0.236 29.556 29.700 0.154 0.000 0.748 92 E HN 0.411 nan 8.360 nan 0.000 0.449 93 G N 0.017 108.825 108.800 0.012 0.000 2.422 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 93 G C 1.237 176.043 174.900 -0.158 0.000 1.146 93 G CA 0.645 45.581 45.100 -0.274 0.000 0.769 93 G HN 0.242 nan 8.290 nan 0.000 0.547 94 F N 0.588 120.487 119.950 -0.084 0.000 2.171 94 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 94 F C 2.717 178.482 175.800 -0.059 0.000 1.090 94 F CA 1.519 59.487 58.000 -0.054 0.000 1.293 94 F CB -0.142 38.847 39.000 -0.019 0.000 1.013 94 F HN 0.066 nan 8.300 nan 0.000 0.486 95 R N -0.410 120.142 120.500 0.087 0.000 2.062 95 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 95 R C 2.217 178.490 176.300 -0.046 0.000 1.128 95 R CA 1.173 57.294 56.100 0.035 0.000 0.960 95 R CB -0.134 30.181 30.300 0.026 0.000 0.855 95 R HN 0.081 nan 8.270 nan 0.000 0.432 96 M N 0.032 119.525 119.600 -0.179 0.000 2.159 96 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 96 M C 1.659 177.859 176.300 -0.167 0.000 1.063 96 M CA 1.448 56.606 55.300 -0.236 0.000 1.110 96 M CB -0.329 31.944 32.600 -0.546 0.000 1.374 96 M HN 0.228 nan 8.290 nan 0.000 0.411 97 M N -1.601 117.885 119.600 -0.190 0.000 2.431 97 M HA 0.065 4.545 4.480 -0.000 0.000 0.237 97 M C -0.031 176.262 176.300 -0.011 0.000 1.130 97 M CA 0.167 55.401 55.300 -0.110 0.000 1.002 97 M CB -1.465 31.038 32.600 -0.163 0.000 1.524 97 M HN 0.365 nan 8.290 nan 0.000 0.482 98 H N 0.738 119.747 119.070 -0.102 0.000 2.748 98 H HA -0.134 4.422 4.556 -0.000 0.000 0.322 98 H C 0.912 176.196 175.328 -0.073 0.000 1.208 98 H CA 0.625 56.636 56.048 -0.062 0.000 1.151 98 H CB -1.644 28.090 29.762 -0.046 0.000 1.505 98 H HN 0.504 nan 8.280 nan 0.000 0.429 99 G N 0.631 109.331 108.800 -0.167 0.000 3.233 99 G HA2 0.422 4.382 3.960 -0.000 0.000 0.227 99 G HA3 0.422 4.382 3.960 -0.000 0.000 0.227 99 G C 0.405 175.278 174.900 -0.044 0.000 1.175 99 G CA 0.290 45.234 45.100 -0.260 0.000 0.781 99 G HN 0.655 nan 8.290 nan 0.000 0.542 100 L N -4.811 116.381 121.223 -0.052 0.000 2.465 100 L HA 0.733 5.073 4.340 -0.000 0.000 0.257 100 L C -0.189 176.657 176.870 -0.040 0.000 0.988 100 L CA -1.077 53.773 54.840 0.017 0.000 0.827 100 L CB 1.528 43.672 42.059 0.142 0.000 1.397 100 L HN -0.059 nan 8.230 nan 0.000 0.410 101 Q N 0.586 120.384 119.800 -0.003 0.000 2.013 101 Q HA 0.108 4.448 4.340 -0.000 0.000 0.158 101 Q C 1.712 177.745 176.000 0.056 0.000 0.517 101 Q CA 0.695 56.524 55.803 0.043 0.000 0.753 101 Q CB 0.294 29.035 28.738 0.005 0.000 1.005 101 Q HN 0.957 nan 8.270 nan 0.000 0.393 102 C N 0.480 119.804 119.300 0.039 0.000 2.456 102 C HA 0.353 4.813 4.460 -0.000 0.000 0.279 102 C C 1.695 176.738 174.990 0.089 0.000 1.427 102 C CA 0.400 59.447 59.018 0.047 0.000 1.778 102 C CB -1.272 26.479 27.740 0.019 0.000 1.842 102 C HN 0.866 nan 8.230 nan 0.000 0.531 103 G N -0.755 108.106 108.800 0.102 0.000 2.155 103 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.257 103 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.257 103 G C 0.329 175.343 174.900 0.189 0.000 0.983 103 G CA 0.712 45.886 45.100 0.123 0.000 0.676 103 G HN 0.677 nan 8.290 nan 0.000 0.528 104 Y N 0.432 120.758 120.300 0.042 0.000 2.220 104 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 104 Y C 3.005 179.017 175.900 0.186 0.000 1.129 104 Y CA 2.251 60.380 58.100 0.048 0.000 1.161 104 Y CB -0.344 38.060 38.460 -0.093 0.000 0.997 104 Y HN 0.774 nan 8.280 nan 0.000 0.522 105 C N -1.734 117.671 119.300 0.176 0.000 2.562 105 C HA 0.096 4.556 4.460 -0.000 0.000 0.266 105 C C 2.210 177.216 174.990 0.028 0.000 1.382 105 C CA 0.666 59.741 59.018 0.094 0.000 1.742 105 C CB -1.471 26.331 27.740 0.104 0.000 1.812 105 C HN 0.444 nan 8.230 nan 0.000 0.559 106 T N 2.550 117.112 114.554 0.013 0.000 2.812 106 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 106 T C -0.370 174.207 174.700 -0.205 0.000 1.042 106 T CA 1.941 63.988 62.100 -0.089 0.000 1.140 106 T CB -1.146 67.686 68.868 -0.060 0.000 0.870 106 T HN 0.420 nan 8.240 nan 0.000 0.445 107 P HA -0.050 nan 4.420 nan 0.000 0.215 107 P C 1.805 178.987 177.300 -0.196 0.000 1.157 107 P CA 1.177 64.136 63.100 -0.235 0.000 0.868 107 P CB -0.465 31.040 31.700 -0.324 0.000 0.788 108 G N -1.150 107.557 108.800 -0.156 0.000 2.408 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 108 G C 1.505 176.367 174.900 -0.064 0.000 1.150 108 G CA 0.848 45.888 45.100 -0.099 0.000 0.776 108 G HN 0.134 nan 8.290 nan 0.000 0.542 109 M N 0.590 120.155 119.600 -0.059 0.000 2.086 109 M HA 0.162 4.642 4.480 -0.000 0.000 0.261 109 M C 2.385 178.643 176.300 -0.069 0.000 1.067 109 M CA 1.060 56.362 55.300 0.003 0.000 1.116 109 M CB -0.466 32.188 32.600 0.089 0.000 1.348 109 M HN 0.233 nan 8.290 nan 0.000 0.407 110 I N -1.022 119.376 120.570 -0.286 0.000 2.315 110 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 110 I C 1.993 178.052 176.117 -0.097 0.000 1.117 110 I CA 0.788 61.910 61.300 -0.297 0.000 1.404 110 I CB -0.402 37.322 38.000 -0.459 0.000 1.071 110 I HN 0.270 nan 8.210 nan 0.000 0.419 111 M N 0.079 119.624 119.600 -0.092 0.000 2.175 111 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 111 M C 2.369 178.694 176.300 0.043 0.000 1.063 111 M CA 1.565 56.848 55.300 -0.029 0.000 1.119 111 M CB -1.311 31.252 32.600 -0.062 0.000 1.377 111 M HN 0.114 nan 8.290 nan 0.000 0.415 112 R N 0.538 121.050 120.500 0.021 0.000 2.081 112 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 112 R C 2.093 178.433 176.300 0.066 0.000 1.131 112 R CA 2.170 58.291 56.100 0.037 0.000 0.960 112 R CB -0.829 29.488 30.300 0.028 0.000 0.856 112 R HN 0.272 nan 8.270 nan 0.000 0.436 113 S N -0.289 115.467 115.700 0.094 0.000 2.399 113 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 113 S C 1.603 176.279 174.600 0.127 0.000 1.022 113 S CA 1.341 59.618 58.200 0.129 0.000 0.983 113 S CB -0.553 62.772 63.200 0.208 0.000 0.803 113 S HN 0.617 nan 8.310 nan 0.000 0.480 114 H N 1.756 120.841 119.070 0.026 0.000 2.353 114 H HA -0.006 4.550 4.556 0.000 0.000 0.300 114 H C 2.269 177.607 175.328 0.016 0.000 1.090 114 H CA 1.983 58.041 56.048 0.018 0.000 1.327 114 H CB -0.087 29.671 29.762 -0.008 0.000 1.383 114 H HN 0.085 nan 8.280 nan 0.000 0.508 115 R N 0.198 120.658 120.500 -0.068 0.000 2.090 115 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 115 R C 2.294 178.550 176.300 -0.074 0.000 1.110 115 R CA 1.134 57.160 56.100 -0.124 0.000 0.973 115 R CB -1.085 29.198 30.300 -0.029 0.000 0.869 115 R HN 0.446 nan 8.270 nan 0.000 0.440 116 L N 0.453 121.667 121.223 -0.015 0.000 2.013 116 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 116 L C 1.778 178.647 176.870 -0.001 0.000 1.073 116 L CA 1.874 56.720 54.840 0.010 0.000 0.753 116 L CB -0.565 41.522 42.059 0.046 0.000 0.890 116 L HN 0.289 nan 8.230 nan 0.000 0.432 117 L N -1.182 120.037 121.223 -0.007 0.000 2.376 117 L HA -0.138 4.202 4.340 -0.000 0.000 0.219 117 L C 2.451 179.289 176.870 -0.052 0.000 1.133 117 L CA 0.651 55.485 54.840 -0.011 0.000 0.816 117 L CB -0.461 41.610 42.059 0.021 0.000 0.933 117 L HN 0.470 nan 8.230 nan 0.000 0.449 118 Q N -0.107 119.631 119.800 -0.103 0.000 2.163 118 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 118 Q C 1.907 177.870 176.000 -0.062 0.000 0.954 118 Q CA 0.947 56.688 55.803 -0.103 0.000 0.851 118 Q CB 0.083 28.722 28.738 -0.165 0.000 0.928 118 Q HN 0.524 nan 8.270 nan 0.000 0.459 119 E N 0.879 121.051 120.200 -0.048 0.000 2.077 119 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 119 E C 0.582 177.172 176.600 -0.017 0.000 0.989 119 E CA 0.757 57.143 56.400 -0.024 0.000 0.800 119 E CB 0.142 29.839 29.700 -0.006 0.000 0.746 119 E HN 0.045 nan 8.360 nan 0.000 0.452 120 N N -0.886 117.805 118.700 -0.015 0.000 2.685 120 N HA 0.116 4.856 4.740 -0.000 0.000 0.252 120 N C -2.564 172.936 175.510 -0.018 0.000 1.261 120 N CA -1.642 51.400 53.050 -0.014 0.000 0.768 120 N CB 1.134 39.626 38.487 0.008 0.000 1.304 120 N HN -0.247 nan 8.380 nan 0.000 0.536 121 P HA 0.015 nan 4.420 nan 0.000 0.226 121 P C -0.119 177.161 177.300 -0.035 0.000 1.153 121 P CA 0.858 63.939 63.100 -0.031 0.000 0.777 121 P CB 0.464 32.139 31.700 -0.042 0.000 0.794 122 S N -0.285 115.371 115.700 -0.073 0.000 2.204 122 S HA 0.326 4.796 4.470 -0.000 0.000 0.147 122 S C -2.760 171.785 174.600 -0.092 0.000 1.711 122 S CA -1.493 56.633 58.200 -0.124 0.000 1.274 122 S CB 0.013 63.027 63.200 -0.310 0.000 1.257 122 S HN -0.104 nan 8.310 nan 0.000 0.404 123 P HA 0.291 nan 4.420 nan 0.000 0.281 123 P C 0.275 177.750 177.300 0.292 0.000 1.249 123 P CA -0.202 62.975 63.100 0.127 0.000 0.810 123 P CB 0.925 32.689 31.700 0.106 0.000 1.008 124 T N -2.183 112.540 114.554 0.282 0.000 2.754 124 T HA 0.061 4.411 4.350 -0.000 0.000 0.286 124 T C 1.290 176.065 174.700 0.125 0.000 0.997 124 T CA -0.244 62.009 62.100 0.256 0.000 0.982 124 T CB 0.556 69.533 68.868 0.181 0.000 1.027 124 T HN 0.555 nan 8.240 nan 0.000 0.529 125 E N 0.346 120.579 120.200 0.054 0.000 2.077 125 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 125 E C 2.292 178.923 176.600 0.052 0.000 0.989 125 E CA 1.129 57.553 56.400 0.039 0.000 0.800 125 E CB -0.653 29.051 29.700 0.005 0.000 0.746 125 E HN 0.775 nan 8.360 nan 0.000 0.452 126 A N 0.994 123.842 122.820 0.047 0.000 1.902 126 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 126 A C 1.921 179.558 177.584 0.088 0.000 1.181 126 A CA 1.652 53.720 52.037 0.051 0.000 0.623 126 A CB -0.508 18.505 19.000 0.022 0.000 0.818 126 A HN 0.364 nan 8.150 nan 0.000 0.443 127 E N -0.303 119.951 120.200 0.089 0.000 2.153 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 127 E C 1.816 178.504 176.600 0.146 0.000 0.988 127 E CA 1.111 57.583 56.400 0.120 0.000 0.811 127 E CB -0.273 29.485 29.700 0.096 0.000 0.746 127 E HN 0.715 nan 8.360 nan 0.000 0.466 128 I N 0.746 121.384 120.570 0.113 0.000 2.163 128 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 128 I C 2.505 178.671 176.117 0.083 0.000 1.081 128 I CA 1.153 62.511 61.300 0.097 0.000 1.353 128 I CB -0.222 37.828 38.000 0.084 0.000 1.054 128 I HN 0.014 nan 8.210 nan 0.000 0.407 129 R N 0.101 120.644 120.500 0.072 0.000 2.083 129 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 129 R C 2.372 178.693 176.300 0.035 0.000 1.137 129 R CA 1.949 58.063 56.100 0.023 0.000 0.951 129 R CB -0.613 29.692 30.300 0.008 0.000 0.851 129 R HN 0.266 nan 8.270 nan 0.000 0.434 130 F N 0.789 120.721 119.950 -0.030 0.000 2.171 130 F HA -0.053 4.474 4.527 0.000 0.000 0.300 130 F C 2.104 177.895 175.800 -0.014 0.000 1.090 130 F CA 1.632 59.617 58.000 -0.026 0.000 1.293 130 F CB -0.327 38.665 39.000 -0.014 0.000 1.013 130 F HN 0.015 nan 8.300 nan 0.000 0.486 131 G N 0.588 109.434 108.800 0.078 0.000 2.534 131 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 131 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 131 G C 1.246 176.120 174.900 -0.043 0.000 1.128 131 G CA 0.848 45.962 45.100 0.024 0.000 0.784 131 G HN 0.607 nan 8.290 nan 0.000 0.542 132 I N -2.516 118.024 120.570 -0.049 0.000 3.762 132 I HA 0.473 4.643 4.170 -0.000 0.000 0.333 132 I C 1.664 177.726 176.117 -0.092 0.000 1.566 132 I CA -0.124 61.157 61.300 -0.032 0.000 1.129 132 I CB 0.557 38.586 38.000 0.047 0.000 1.218 132 I HN -0.096 nan 8.210 nan 0.000 0.456 133 G N 1.450 110.135 108.800 -0.193 0.000 2.470 133 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 133 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 133 G C 1.384 176.204 174.900 -0.134 0.000 1.121 133 G CA 0.728 45.699 45.100 -0.214 0.000 0.766 133 G HN 0.576 nan 8.290 nan 0.000 0.553 134 G N -0.375 108.359 108.800 -0.111 0.000 2.848 134 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 134 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 134 G C 0.496 175.395 174.900 -0.002 0.000 1.152 134 G CA -0.364 44.701 45.100 -0.058 0.000 0.789 134 G HN 0.356 nan 8.290 nan 0.000 0.531 135 N N 0.564 119.280 118.700 0.027 0.000 2.442 135 N HA 0.369 5.109 4.740 -0.000 0.000 0.274 135 N C -0.986 174.629 175.510 0.175 0.000 1.002 135 N CA -0.310 52.792 53.050 0.086 0.000 0.910 135 N CB 2.237 40.782 38.487 0.095 0.000 1.244 135 N HN -0.015 nan 8.380 nan 0.000 0.492 136 L N 1.333 122.661 121.223 0.176 0.000 2.334 136 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 136 L C 0.199 177.179 176.870 0.183 0.000 1.075 136 L CA -0.646 54.339 54.840 0.240 0.000 0.804 136 L CB 1.481 43.640 42.059 0.166 0.000 1.174 136 L HN 0.470 nan 8.230 nan 0.000 0.438 137 C N 3.171 122.531 119.300 0.099 0.000 2.498 137 C HA 0.462 4.922 4.460 -0.000 0.000 0.316 137 C C 1.293 176.181 174.990 -0.170 0.000 1.209 137 C CA -0.603 58.347 59.018 -0.113 0.000 1.518 137 C CB 1.623 29.183 27.740 -0.299 0.000 2.147 137 C HN 0.875 nan 8.230 nan 0.000 0.483 138 R N 2.232 122.678 120.500 -0.090 0.000 2.223 138 R HA 0.094 4.434 4.340 -0.000 0.000 0.198 138 R C 1.518 177.753 176.300 -0.108 0.000 0.984 138 R CA 0.898 56.950 56.100 -0.079 0.000 1.018 138 R CB -0.406 29.872 30.300 -0.036 0.000 0.945 138 R HN 0.880 nan 8.270 nan 0.000 0.479 139 C N -0.414 118.813 119.300 -0.121 0.000 2.524 139 C HA 0.045 4.505 4.460 -0.000 0.000 0.284 139 C C 2.527 177.429 174.990 -0.146 0.000 1.346 139 C CA 1.087 60.042 59.018 -0.105 0.000 1.739 139 C CB -0.394 27.302 27.740 -0.074 0.000 2.119 139 C HN 0.547 nan 8.230 nan 0.000 0.501 140 T N -2.435 111.985 114.554 -0.224 0.000 3.051 140 T HA 0.294 4.644 4.350 -0.000 0.000 0.255 140 T C 1.638 176.211 174.700 -0.211 0.000 1.085 140 T CA 1.247 63.209 62.100 -0.230 0.000 1.109 140 T CB -0.238 68.481 68.868 -0.248 0.000 0.921 140 T HN 0.879 nan 8.240 nan 0.000 0.488 141 G N 0.988 109.615 108.800 -0.289 0.000 2.168 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 141 G C 0.569 175.459 174.900 -0.018 0.000 0.997 141 G CA 0.583 45.592 45.100 -0.152 0.000 0.708 141 G HN 0.667 nan 8.290 nan 0.000 0.520 142 Y N -3.057 117.229 120.300 -0.023 0.000 3.681 142 Y HA -0.420 4.130 4.550 0.000 0.000 0.406 142 Y C 2.145 178.019 175.900 -0.043 0.000 1.163 142 Y CA 2.681 60.766 58.100 -0.024 0.000 2.338 142 Y CB -1.761 36.697 38.460 -0.003 0.000 0.885 142 Y HN 0.575 nan 8.280 nan 0.000 0.491 143 Q N 0.666 120.518 119.800 0.087 0.000 2.077 143 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 143 Q C 1.580 177.570 176.000 -0.016 0.000 0.989 143 Q CA 2.272 58.097 55.803 0.036 0.000 0.853 143 Q CB -0.168 28.584 28.738 0.024 0.000 0.907 143 Q HN 0.629 nan 8.270 nan 0.000 0.418 144 N N -0.142 118.520 118.700 -0.063 0.000 2.409 144 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 144 N C 1.544 176.933 175.510 -0.201 0.000 1.032 144 N CA 0.769 53.750 53.050 -0.115 0.000 0.898 144 N CB -0.013 38.389 38.487 -0.143 0.000 0.971 144 N HN 0.366 nan 8.380 nan 0.000 0.441 145 I N -0.078 120.383 120.570 -0.183 0.000 2.315 145 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 145 I C 1.841 177.845 176.117 -0.188 0.000 1.117 145 I CA 0.650 61.782 61.300 -0.281 0.000 1.404 145 I CB -0.151 37.818 38.000 -0.052 0.000 1.071 145 I HN -0.090 nan 8.210 nan 0.000 0.419 146 V N 1.097 120.981 119.914 -0.051 0.000 2.343 146 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 146 V C 2.451 178.525 176.094 -0.033 0.000 1.051 146 V CA 1.792 64.085 62.300 -0.012 0.000 1.036 146 V CB -0.711 31.123 31.823 0.020 0.000 0.654 146 V HN 0.387 nan 8.190 nan 0.000 0.451 147 K N 0.252 120.619 120.400 -0.055 0.000 2.063 147 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 147 K C 2.345 178.918 176.600 -0.044 0.000 1.048 147 K CA 1.573 57.840 56.287 -0.034 0.000 0.928 147 K CB -0.486 31.991 32.500 -0.037 0.000 0.713 147 K HN 0.481 nan 8.250 nan 0.000 0.442 148 A N 1.595 124.298 122.820 -0.195 0.000 1.883 148 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 148 A C 2.141 179.701 177.584 -0.040 0.000 1.186 148 A CA 1.494 53.367 52.037 -0.274 0.000 0.624 148 A CB -0.626 17.850 19.000 -0.874 0.000 0.822 148 A HN 0.203 nan 8.150 nan 0.000 0.444 149 I N -0.741 119.807 120.570 -0.037 0.000 2.315 149 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 149 I C 2.767 178.958 176.117 0.123 0.000 1.117 149 I CA 1.278 62.642 61.300 0.106 0.000 1.404 149 I CB -0.411 37.654 38.000 0.108 0.000 1.071 149 I HN 0.440 nan 8.210 nan 0.000 0.419 150 Q N -0.151 119.709 119.800 0.099 0.000 2.050 150 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 150 Q C 2.206 178.286 176.000 0.133 0.000 0.980 150 Q CA 2.002 57.871 55.803 0.110 0.000 0.840 150 Q CB -0.388 28.398 28.738 0.079 0.000 0.898 150 Q HN 0.516 nan 8.270 nan 0.000 0.424 151 Y N 0.960 121.274 120.300 0.023 0.000 2.128 151 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 151 Y C 2.185 178.116 175.900 0.052 0.000 1.154 151 Y CA 1.580 59.699 58.100 0.031 0.000 1.149 151 Y CB -0.393 38.077 38.460 0.016 0.000 0.976 151 Y HN 0.092 nan 8.280 nan 0.000 0.505 152 A N 0.298 123.302 122.820 0.307 0.000 1.930 152 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 152 A C 2.414 180.056 177.584 0.097 0.000 1.175 152 A CA 1.660 53.834 52.037 0.229 0.000 0.627 152 A CB -1.443 17.713 19.000 0.260 0.000 0.815 152 A HN 0.610 nan 8.150 nan 0.000 0.443 153 A N 0.000 122.875 122.820 0.091 0.000 1.877 153 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 153 A C 2.499 180.094 177.584 0.019 0.000 1.186 153 A CA 2.065 54.137 52.037 0.059 0.000 0.620 153 A CB -1.021 18.027 19.000 0.079 0.000 0.822 153 A HN 1.049 nan 8.150 nan 0.000 0.443 154 A N -0.708 122.108 122.820 -0.006 0.000 1.933 154 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 154 A C 2.109 179.636 177.584 -0.094 0.000 1.175 154 A CA 1.746 53.756 52.037 -0.045 0.000 0.628 154 A CB -0.307 18.650 19.000 -0.072 0.000 0.814 154 A HN 0.331 nan 8.150 nan 0.000 0.444 155 K N -0.230 120.082 120.400 -0.146 0.000 2.057 155 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 155 K C 1.816 178.389 176.600 -0.045 0.000 1.050 155 K CA 1.171 57.379 56.287 -0.133 0.000 0.935 155 K CB -0.492 31.916 32.500 -0.154 0.000 0.715 155 K HN 0.601 nan 8.250 nan 0.000 0.439 156 I N 1.675 122.237 120.570 -0.013 0.000 2.252 156 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 156 I C 1.427 177.540 176.117 -0.006 0.000 1.102 156 I CA 1.031 62.334 61.300 0.006 0.000 1.385 156 I CB -0.180 37.835 38.000 0.024 0.000 1.064 156 I HN 0.111 nan 8.210 nan 0.000 0.414 157 N N 0.591 119.284 118.700 -0.012 0.000 2.416 157 N HA 0.006 4.746 4.740 -0.000 0.000 0.177 157 N C 1.494 176.994 175.510 -0.017 0.000 1.036 157 N CA 1.133 54.174 53.050 -0.015 0.000 0.901 157 N CB 0.204 38.682 38.487 -0.015 0.000 0.976 157 N HN 0.435 nan 8.380 nan 0.000 0.444 158 G N -0.186 108.600 108.800 -0.023 0.000 2.159 158 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 158 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 158 G C -0.232 174.657 174.900 -0.018 0.000 0.977 158 G CA 0.566 45.652 45.100 -0.023 0.000 0.652 158 G HN 0.410 nan 8.290 nan 0.000 0.531 159 V N 1.166 121.072 119.914 -0.013 0.000 2.969 159 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 159 V C -2.308 173.799 176.094 0.021 0.000 1.192 159 V CA -1.243 61.059 62.300 0.003 0.000 0.962 159 V CB 2.657 34.486 31.823 0.011 0.000 1.045 159 V HN 0.145 nan 8.190 nan 0.000 0.428 160 P HA 0.347 nan 4.420 nan 0.000 0.279 160 P C -0.469 176.923 177.300 0.153 0.000 1.252 160 P CA -0.062 63.075 63.100 0.061 0.000 0.811 160 P CB 1.618 33.333 31.700 0.026 0.000 1.035 161 F N 0.782 120.726 119.950 -0.010 0.000 2.376 161 F HA 0.329 4.856 4.527 -0.000 0.000 0.234 161 F C 0.543 176.343 175.800 -0.000 0.000 1.010 161 F CA 0.471 58.468 58.000 -0.004 0.000 1.100 161 F CB -0.293 38.706 39.000 -0.002 0.000 1.360 161 F HN 0.234 nan 8.300 nan 0.000 0.649 162 E N 0.947 120.878 120.200 -0.449 0.000 2.250 162 E HA 0.227 4.577 4.350 -0.000 0.000 0.265 162 E C -0.577 175.925 176.600 -0.164 0.000 1.033 162 E CA -0.649 55.494 56.400 -0.429 0.000 0.888 162 E CB 1.330 30.724 29.700 -0.510 0.000 1.151 162 E HN 0.328 nan 8.360 nan 0.000 0.412 163 E N 0.000 120.122 120.200 -0.130 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 163 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440