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 3lzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGEVPIGDPK ELNGMEIAAV YLQPIEMEPR GIDLAASLAD IHLEADIHAL DATA SEQUENCE KNNPNGFPEG FWMPYLTIAY ELKNTDTGAI KRGTLMPMVA DDGPHYGANI DATA SEQUENCE AMEKDKKGGF GVGNYELTFY ISNPEKQGFG RHVDEETGVG KWFEPFKVDY DATA SEQUENCE KFKYTGTPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 G N -1.419 107.351 108.800 -0.051 0.000 2.682 2 G HA2 0.587 4.550 3.960 0.004 0.000 0.303 2 G HA3 0.587 4.550 3.960 0.004 0.000 0.303 2 G C -1.690 173.138 174.900 -0.119 0.000 1.341 2 G CA -0.342 44.712 45.100 -0.076 0.000 0.784 2 G HN 0.598 nan 8.290 nan 0.000 0.497 3 E N -0.039 120.079 120.200 -0.136 0.000 2.102 3 E HA 0.509 4.861 4.350 0.004 0.000 0.263 3 E C -0.846 175.608 176.600 -0.244 0.000 0.894 3 E CA -0.431 55.861 56.400 -0.180 0.000 0.746 3 E CB 1.451 31.073 29.700 -0.129 0.000 1.129 3 E HN 0.228 nan 8.360 nan 0.000 0.416 4 V N 6.901 126.559 119.914 -0.426 0.000 2.383 4 V HA 0.367 4.489 4.120 0.004 0.000 0.275 4 V C -2.037 173.826 176.094 -0.385 0.000 1.036 4 V CA -1.815 60.189 62.300 -0.493 0.000 0.889 4 V CB 1.004 32.254 31.823 -0.956 0.000 0.985 4 V HN 0.661 nan 8.190 nan 0.000 0.459 5 P HA 0.444 nan 4.420 nan 0.000 0.282 5 P C -0.780 176.429 177.300 -0.153 0.000 1.249 5 P CA -0.349 62.657 63.100 -0.157 0.000 0.806 5 P CB 1.293 32.946 31.700 -0.078 0.000 0.984 6 I N 1.698 122.135 120.570 -0.220 0.000 2.354 6 I HA 0.397 4.570 4.170 0.004 0.000 0.286 6 I C 1.195 177.268 176.117 -0.073 0.000 1.007 6 I CA -0.080 61.045 61.300 -0.291 0.000 1.167 6 I CB 0.729 38.316 38.000 -0.690 0.000 1.320 6 I HN 0.645 nan 8.210 nan 0.000 0.458 7 G N 6.137 115.016 108.800 0.132 0.000 2.578 7 G HA2 -0.263 3.700 3.960 0.004 0.000 0.284 7 G HA3 -0.263 3.700 3.960 0.004 0.000 0.284 7 G C -0.652 174.366 174.900 0.196 0.000 1.283 7 G CA 0.184 45.426 45.100 0.237 0.000 0.944 7 G HN 0.773 nan 8.290 nan 0.000 0.558 8 D N 1.111 121.648 120.400 0.230 0.000 2.185 8 D HA 0.619 5.261 4.640 0.004 0.000 0.247 8 D C -2.216 174.225 176.300 0.235 0.000 1.027 8 D CA -1.912 52.189 54.000 0.169 0.000 0.861 8 D CB 1.181 42.045 40.800 0.106 0.000 1.202 8 D HN 0.476 nan 8.370 nan 0.000 0.453 9 P HA 0.155 nan 4.420 nan 0.000 0.268 9 P C -0.669 176.726 177.300 0.157 0.000 1.205 9 P CA -0.364 62.861 63.100 0.208 0.000 0.771 9 P CB 0.659 32.446 31.700 0.145 0.000 0.858 10 K N 1.567 122.068 120.400 0.168 0.000 2.123 10 K HA 0.332 4.654 4.320 0.004 0.000 0.259 10 K C 0.128 176.780 176.600 0.088 0.000 0.960 10 K CA -0.352 55.990 56.287 0.093 0.000 0.872 10 K CB 1.013 33.556 32.500 0.072 0.000 1.079 10 K HN 0.355 nan 8.250 nan 0.000 0.440 11 E N 2.944 123.171 120.200 0.046 0.000 2.092 11 E HA 0.383 4.735 4.350 0.004 0.000 0.271 11 E C -0.868 175.719 176.600 -0.021 0.000 0.919 11 E CA -0.392 56.025 56.400 0.028 0.000 0.760 11 E CB 0.785 30.502 29.700 0.027 0.000 1.106 11 E HN 0.264 nan 8.360 nan 0.000 0.408 12 L N 2.858 124.044 121.223 -0.061 0.000 2.482 12 L HA 0.345 4.687 4.340 0.004 0.000 0.263 12 L C -0.108 176.589 176.870 -0.288 0.000 0.957 12 L CA -1.014 53.712 54.840 -0.189 0.000 0.836 12 L CB 1.819 43.727 42.059 -0.251 0.000 1.324 12 L HN 0.439 nan 8.230 nan 0.000 0.406 13 N N 2.173 120.694 118.700 -0.298 0.000 2.725 13 N HA -0.195 4.547 4.740 0.004 0.000 0.249 13 N C 0.842 176.299 175.510 -0.089 0.000 1.103 13 N CA 1.486 54.370 53.050 -0.275 0.000 0.707 13 N CB -0.710 37.354 38.487 -0.706 0.000 1.043 13 N HN 1.168 nan 8.380 nan 0.000 0.553 14 G N -1.640 107.139 108.800 -0.035 0.000 2.136 14 G HA2 -0.312 3.651 3.960 0.004 0.000 0.242 14 G HA3 -0.312 3.651 3.960 0.004 0.000 0.242 14 G C -0.023 174.910 174.900 0.055 0.000 0.989 14 G CA 0.716 45.839 45.100 0.038 0.000 0.682 14 G HN 0.435 nan 8.290 nan 0.000 0.522 15 M N -0.356 119.254 119.600 0.016 0.000 2.501 15 M HA 0.473 4.956 4.480 0.004 0.000 0.293 15 M C -0.388 175.952 176.300 0.067 0.000 1.192 15 M CA -0.710 54.618 55.300 0.046 0.000 0.886 15 M CB 2.488 35.094 32.600 0.010 0.000 1.710 15 M HN 0.166 nan 8.290 nan 0.000 0.457 16 E N 2.710 122.982 120.200 0.120 0.000 2.174 16 E HA 0.533 4.886 4.350 0.004 0.000 0.282 16 E C -1.621 175.085 176.600 0.177 0.000 0.992 16 E CA -0.352 56.135 56.400 0.144 0.000 0.803 16 E CB 0.962 30.761 29.700 0.165 0.000 1.090 16 E HN 0.577 nan 8.360 nan 0.000 0.396 17 I N 4.012 124.698 120.570 0.193 0.000 2.448 17 I HA 0.426 4.599 4.170 0.004 0.000 0.281 17 I C -0.412 175.896 176.117 0.320 0.000 1.027 17 I CA -0.436 61.013 61.300 0.249 0.000 1.111 17 I CB 1.619 39.789 38.000 0.284 0.000 1.236 17 I HN 0.459 nan 8.210 nan 0.000 0.452 18 A N 4.712 127.692 122.820 0.267 0.000 2.384 18 A HA 0.981 5.304 4.320 0.004 0.000 0.312 18 A C -0.752 176.890 177.584 0.096 0.000 1.113 18 A CA -0.623 51.528 52.037 0.190 0.000 0.779 18 A CB 1.688 20.766 19.000 0.130 0.000 1.307 18 A HN 0.712 nan 8.150 nan 0.000 0.436 19 A N 0.370 123.081 122.820 -0.182 0.000 2.365 19 A HA 0.803 5.126 4.320 0.004 0.000 0.318 19 A C -0.331 177.108 177.584 -0.242 0.000 1.091 19 A CA -0.069 51.818 52.037 -0.250 0.000 0.763 19 A CB 1.100 19.631 19.000 -0.781 0.000 1.248 19 A HN 2.287 nan 8.150 nan 0.000 0.442 20 V N -0.477 119.337 119.914 -0.165 0.000 3.159 20 V HA 0.918 5.040 4.120 0.004 0.000 0.308 20 V C -1.053 174.978 176.094 -0.105 0.000 1.190 20 V CA -0.956 61.240 62.300 -0.173 0.000 1.037 20 V CB 1.243 32.978 31.823 -0.147 0.000 1.060 20 V HN 1.461 nan 8.190 nan 0.000 0.437 21 Y N 2.281 122.455 120.300 -0.211 0.000 2.545 21 Y HA 0.930 5.482 4.550 0.004 0.000 0.348 21 Y C -0.910 174.945 175.900 -0.076 0.000 1.002 21 Y CA -1.197 56.810 58.100 -0.155 0.000 1.039 21 Y CB 1.790 40.148 38.460 -0.170 0.000 1.271 21 Y HN 0.991 nan 8.280 nan 0.000 0.467 22 L N -0.105 121.186 121.223 0.112 0.000 2.332 22 L HA 0.583 4.925 4.340 0.004 0.000 0.242 22 L C -0.581 176.375 176.870 0.144 0.000 1.127 22 L CA -1.688 53.178 54.840 0.044 0.000 0.948 22 L CB 1.280 43.328 42.059 -0.018 0.000 1.553 22 L HN 0.822 nan 8.230 nan 0.000 0.419 23 Q N -0.370 119.476 119.800 0.077 0.000 2.479 23 Q HA 0.257 4.600 4.340 0.004 0.000 0.267 23 Q C -2.592 173.448 176.000 0.068 0.000 1.071 23 Q CA -1.172 54.677 55.803 0.076 0.000 0.935 23 Q CB -0.409 28.346 28.738 0.029 0.000 1.295 23 Q HN 0.400 nan 8.270 nan 0.000 0.476 24 P HA 0.140 nan 4.420 nan 0.000 0.269 24 P C -0.558 176.719 177.300 -0.038 0.000 1.209 24 P CA 0.065 63.191 63.100 0.044 0.000 0.776 24 P CB 0.434 32.158 31.700 0.040 0.000 0.876 25 I N 1.773 122.268 120.570 -0.125 0.000 2.562 25 I HA 0.322 4.494 4.170 0.004 0.000 0.301 25 I C 0.513 176.553 176.117 -0.130 0.000 1.003 25 I CA -0.918 60.254 61.300 -0.214 0.000 1.127 25 I CB 1.601 39.294 38.000 -0.513 0.000 1.304 25 I HN 0.293 nan 8.210 nan 0.000 0.446 26 E N 4.867 125.007 120.200 -0.099 0.000 2.200 26 E HA 0.406 4.759 4.350 0.004 0.000 0.283 26 E C -0.838 175.719 176.600 -0.071 0.000 1.015 26 E CA -0.113 56.249 56.400 -0.063 0.000 0.819 26 E CB 1.011 30.683 29.700 -0.046 0.000 1.081 26 E HN 0.445 nan 8.360 nan 0.000 0.397 27 M N 2.881 122.452 119.600 -0.048 0.000 2.465 27 M HA 0.394 4.876 4.480 0.004 0.000 0.316 27 M C -0.993 175.288 176.300 -0.032 0.000 1.121 27 M CA -0.548 54.726 55.300 -0.045 0.000 0.934 27 M CB 1.461 34.050 32.600 -0.020 0.000 1.692 27 M HN 0.419 nan 8.290 nan 0.000 0.444 28 E N 3.608 123.785 120.200 -0.038 0.000 2.235 28 E HA 0.552 4.904 4.350 0.004 0.000 0.265 28 E C -2.400 174.181 176.600 -0.033 0.000 0.940 28 E CA -1.770 54.611 56.400 -0.031 0.000 0.819 28 E CB 1.512 31.192 29.700 -0.033 0.000 1.206 28 E HN 0.510 nan 8.360 nan 0.000 0.409 29 P HA 0.130 nan 4.420 nan 0.000 0.271 29 P C -0.581 176.713 177.300 -0.010 0.000 1.218 29 P CA -0.114 62.976 63.100 -0.016 0.000 0.780 29 P CB 0.724 32.417 31.700 -0.012 0.000 0.901 30 R N 0.508 121.003 120.500 -0.009 0.000 2.643 30 R HA 0.363 4.706 4.340 0.004 0.000 0.270 30 R C 1.358 177.658 176.300 -0.000 0.000 1.061 30 R CA 0.786 56.883 56.100 -0.005 0.000 1.107 30 R CB -0.287 30.010 30.300 -0.006 0.000 0.999 30 R HN 0.878 nan 8.270 nan 0.000 0.460 31 G N 1.844 110.647 108.800 0.004 0.000 2.217 31 G HA2 -0.286 3.676 3.960 0.004 0.000 0.246 31 G HA3 -0.286 3.676 3.960 0.004 0.000 0.246 31 G C 0.689 175.595 174.900 0.010 0.000 0.990 31 G CA 0.405 45.509 45.100 0.006 0.000 0.627 31 G HN 0.699 nan 8.290 nan 0.000 0.522 32 I N -2.046 118.530 120.570 0.011 0.000 3.603 32 I HA 0.525 4.697 4.170 0.004 0.000 0.297 32 I C 0.461 176.593 176.117 0.025 0.000 1.269 32 I CA 0.439 61.748 61.300 0.015 0.000 1.361 32 I CB 0.231 38.239 38.000 0.013 0.000 1.063 32 I HN 0.039 nan 8.210 nan 0.000 0.448 33 D N 0.521 120.938 120.400 0.028 0.000 2.581 33 D HA 0.379 5.021 4.640 0.004 0.000 0.232 33 D C -1.049 175.271 176.300 0.034 0.000 1.143 33 D CA -0.730 53.294 54.000 0.040 0.000 0.881 33 D CB 2.230 43.069 40.800 0.064 0.000 1.500 33 D HN -0.029 nan 8.370 nan 0.000 0.458 34 L N 1.901 123.146 121.223 0.036 0.000 2.667 34 L HA 0.323 4.666 4.340 0.004 0.000 0.278 34 L C 0.031 176.918 176.870 0.027 0.000 1.217 34 L CA 0.187 55.042 54.840 0.027 0.000 0.935 34 L CB -0.418 41.654 42.059 0.021 0.000 1.193 34 L HN 0.476 nan 8.230 nan 0.000 0.493 35 A N 4.802 127.632 122.820 0.017 0.000 2.531 35 A HA 0.408 4.731 4.320 0.004 0.000 0.236 35 A C 1.480 179.071 177.584 0.013 0.000 1.062 35 A CA 0.381 52.425 52.037 0.012 0.000 0.760 35 A CB 0.009 19.013 19.000 0.007 0.000 0.995 35 A HN 1.235 nan 8.150 nan 0.000 0.501 36 A N 1.958 124.782 122.820 0.007 0.000 1.940 36 A HA -0.124 4.199 4.320 0.004 0.000 0.219 36 A C 2.362 179.953 177.584 0.011 0.000 1.176 36 A CA 2.453 54.494 52.037 0.007 0.000 0.631 36 A CB -1.039 17.956 19.000 -0.008 0.000 0.814 36 A HN 1.763 nan 8.150 nan 0.000 0.446 37 S N -1.107 114.598 115.700 0.009 0.000 2.481 37 S HA 0.041 4.514 4.470 0.004 0.000 0.231 37 S C 1.122 175.731 174.600 0.015 0.000 0.996 37 S CA 1.106 59.313 58.200 0.011 0.000 0.942 37 S CB -0.243 62.962 63.200 0.008 0.000 0.768 37 S HN 0.220 nan 8.310 nan 0.000 0.520 38 L N 0.924 122.156 121.223 0.014 0.000 2.607 38 L HA 0.567 4.909 4.340 0.004 0.000 0.228 38 L C 0.955 177.831 176.870 0.011 0.000 1.123 38 L CA -0.056 54.792 54.840 0.013 0.000 0.890 38 L CB -0.734 41.331 42.059 0.010 0.000 1.103 38 L HN 0.450 nan 8.230 nan 0.000 0.468 39 A N -1.462 121.367 122.820 0.014 0.000 2.346 39 A HA 0.613 4.936 4.320 0.004 0.000 0.313 39 A C 0.196 177.794 177.584 0.024 0.000 1.140 39 A CA -0.432 51.611 52.037 0.009 0.000 0.826 39 A CB 1.055 20.065 19.000 0.017 0.000 1.332 39 A HN 0.130 nan 8.150 nan 0.000 0.457 40 D N -0.739 119.672 120.400 0.017 0.000 2.473 40 D HA 0.206 4.849 4.640 0.004 0.000 0.230 40 D C 0.254 176.603 176.300 0.081 0.000 1.097 40 D CA 0.922 54.959 54.000 0.062 0.000 0.861 40 D CB 0.653 41.510 40.800 0.096 0.000 1.114 40 D HN 0.629 nan 8.370 nan 0.000 0.500 41 I N -2.272 118.312 120.570 0.024 0.000 3.102 41 I HA 0.481 4.653 4.170 0.004 0.000 0.310 41 I C -1.373 174.788 176.117 0.073 0.000 1.246 41 I CA -1.040 60.300 61.300 0.066 0.000 0.979 41 I CB 2.773 40.744 38.000 -0.048 0.000 1.267 41 I HN -0.338 nan 8.210 nan 0.000 0.451 42 H N 2.953 122.023 119.070 -0.000 0.000 2.551 42 H HA 0.654 5.212 4.556 0.002 0.000 0.321 42 H C -1.498 173.801 175.328 -0.048 0.000 1.028 42 H CA -0.506 55.521 56.048 -0.035 0.000 1.215 42 H CB 1.598 31.343 29.762 -0.028 0.000 1.414 42 H HN 0.660 nan 8.280 nan 0.000 0.480 43 L N 4.548 125.562 121.223 -0.347 0.000 2.307 43 L HA 0.413 4.756 4.340 0.004 0.000 0.282 43 L C -0.722 175.940 176.870 -0.347 0.000 1.051 43 L CA 0.021 54.682 54.840 -0.298 0.000 0.804 43 L CB 0.950 42.787 42.059 -0.370 0.000 1.197 43 L HN 0.749 nan 8.230 nan 0.000 0.431 44 E N 3.737 123.822 120.200 -0.193 0.000 2.293 44 E HA 0.710 5.062 4.350 0.004 0.000 0.270 44 E C -1.315 175.270 176.600 -0.026 0.000 0.879 44 E CA -1.107 55.208 56.400 -0.143 0.000 0.756 44 E CB 1.914 31.470 29.700 -0.241 0.000 1.208 44 E HN 0.743 nan 8.360 nan 0.000 0.428 45 A N 2.504 125.307 122.820 -0.028 0.000 2.292 45 A HA 0.417 4.739 4.320 0.004 0.000 0.319 45 A C -0.901 176.768 177.584 0.141 0.000 1.206 45 A CA -0.688 51.327 52.037 -0.037 0.000 0.835 45 A CB 0.619 19.334 19.000 -0.475 0.000 1.164 45 A HN 0.487 nan 8.150 nan 0.000 0.505 46 D N 2.386 122.886 120.400 0.167 0.000 2.441 46 D HA 0.514 5.156 4.640 0.004 0.000 0.231 46 D C -0.771 175.676 176.300 0.246 0.000 1.073 46 D CA 0.383 54.532 54.000 0.248 0.000 0.850 46 D CB 1.014 41.954 40.800 0.234 0.000 1.062 46 D HN 0.425 nan 8.370 nan 0.000 0.524 47 I N 2.689 123.333 120.570 0.124 0.000 2.468 47 I HA 0.292 4.464 4.170 0.004 0.000 0.285 47 I C -0.719 175.229 176.117 -0.281 0.000 1.039 47 I CA -0.627 60.688 61.300 0.024 0.000 1.074 47 I CB 1.443 39.438 38.000 -0.009 0.000 1.228 47 I HN 0.221 nan 8.210 nan 0.000 0.436 48 H N 3.251 122.411 119.070 0.150 0.000 2.895 48 H HA 0.656 5.214 4.556 0.004 0.000 0.373 48 H C -0.178 175.223 175.328 0.121 0.000 1.174 48 H CA -0.651 55.494 56.048 0.162 0.000 1.144 48 H CB 1.835 31.719 29.762 0.202 0.000 1.793 48 H HN 0.690 nan 8.280 nan 0.000 0.551 49 A N 2.628 125.603 122.820 0.258 0.000 2.477 49 A HA 0.286 4.609 4.320 0.004 0.000 0.246 49 A C 0.018 177.714 177.584 0.185 0.000 1.078 49 A CA -0.296 51.864 52.037 0.205 0.000 0.770 49 A CB -0.204 18.955 19.000 0.266 0.000 1.011 49 A HN 0.581 nan 8.150 nan 0.000 0.494 50 L N 1.277 122.580 121.223 0.133 0.000 2.475 50 L HA 0.243 4.586 4.340 0.004 0.000 0.253 50 L C 0.997 177.919 176.870 0.086 0.000 1.198 50 L CA -0.571 54.329 54.840 0.100 0.000 0.814 50 L CB 0.353 42.455 42.059 0.072 0.000 1.134 50 L HN 0.806 nan 8.230 nan 0.000 0.478 51 K N 1.125 121.562 120.400 0.063 0.000 2.518 51 K HA -0.090 4.233 4.320 0.004 0.000 0.276 51 K C 0.246 176.868 176.600 0.037 0.000 0.974 51 K CA 0.235 56.548 56.287 0.043 0.000 0.986 51 K CB 0.131 32.651 32.500 0.032 0.000 0.901 51 K HN 0.617 nan 8.250 nan 0.000 0.497 52 N N 1.671 120.386 118.700 0.024 0.000 2.735 52 N HA -0.287 4.455 4.740 0.004 0.000 0.248 52 N C -0.982 174.546 175.510 0.030 0.000 1.083 52 N CA 0.702 53.763 53.050 0.017 0.000 0.703 52 N CB -1.480 37.014 38.487 0.012 0.000 1.005 52 N HN 0.730 nan 8.380 nan 0.000 0.550 53 N N 1.644 120.376 118.700 0.052 0.000 2.468 53 N HA 0.037 4.780 4.740 0.004 0.000 0.265 53 N C -1.137 174.405 175.510 0.054 0.000 1.199 53 N CA -0.714 52.387 53.050 0.085 0.000 0.928 53 N CB 0.970 39.553 38.487 0.159 0.000 1.059 53 N HN 0.078 nan 8.380 nan 0.000 0.467 54 P HA 0.038 nan 4.420 nan 0.000 0.241 54 P C -0.370 176.885 177.300 -0.076 0.000 1.191 54 P CA 0.849 63.942 63.100 -0.011 0.000 0.771 54 P CB 0.184 31.883 31.700 -0.002 0.000 0.929 55 N N -0.608 118.055 118.700 -0.062 0.000 2.214 55 N HA 0.293 5.035 4.740 0.004 0.000 0.214 55 N C 1.046 176.502 175.510 -0.090 0.000 1.132 55 N CA 0.528 53.442 53.050 -0.226 0.000 0.856 55 N CB 0.280 38.451 38.487 -0.527 0.000 1.020 55 N HN 0.054 nan 8.380 nan 0.000 0.509 56 G N 0.216 108.985 108.800 -0.052 0.000 2.176 56 G HA2 -0.286 3.677 3.960 0.004 0.000 0.253 56 G HA3 -0.286 3.677 3.960 0.004 0.000 0.253 56 G C -0.155 174.628 174.900 -0.196 0.000 0.979 56 G CA -0.477 44.539 45.100 -0.140 0.000 0.641 56 G HN 0.257 nan 8.290 nan 0.000 0.530 57 F N 2.855 122.810 119.950 0.008 0.000 2.467 57 F HA 0.449 4.979 4.527 0.004 0.000 0.362 57 F C -1.140 174.597 175.800 -0.105 0.000 1.090 57 F CA -1.850 56.159 58.000 0.016 0.000 1.202 57 F CB 0.962 40.053 39.000 0.153 0.000 1.113 57 F HN -0.097 nan 8.300 nan 0.000 0.541 58 P HA -0.043 nan 4.420 nan 0.000 0.269 58 P C -0.448 176.795 177.300 -0.095 0.000 1.215 58 P CA -0.381 62.535 63.100 -0.306 0.000 0.780 58 P CB 0.476 31.745 31.700 -0.718 0.000 0.898 59 E N 0.928 121.120 120.200 -0.014 0.000 2.529 59 E HA 0.135 4.488 4.350 0.004 0.000 0.259 59 E C 1.129 177.829 176.600 0.167 0.000 0.966 59 E CA 0.962 57.413 56.400 0.085 0.000 0.937 59 E CB -0.589 29.145 29.700 0.057 0.000 0.923 59 E HN 0.774 nan 8.360 nan 0.000 0.468 60 G N 3.879 112.825 108.800 0.243 0.000 2.253 60 G HA2 -0.297 3.665 3.960 0.004 0.000 0.251 60 G HA3 -0.297 3.665 3.960 0.004 0.000 0.251 60 G C 0.023 175.240 174.900 0.527 0.000 0.998 60 G CA 0.042 45.322 45.100 0.300 0.000 0.621 60 G HN 0.501 nan 8.290 nan 0.000 0.524 61 F N 0.439 120.569 119.950 0.301 0.000 2.563 61 F HA 0.504 5.034 4.527 0.005 0.000 0.363 61 F C 0.978 177.026 175.800 0.413 0.000 1.123 61 F CA -1.371 56.852 58.000 0.371 0.000 1.307 61 F CB 0.244 39.492 39.000 0.413 0.000 1.115 61 F HN 0.231 nan 8.300 nan 0.000 0.592 62 W N 5.830 127.289 121.300 0.265 0.000 2.223 62 W HA 0.173 4.835 4.660 0.003 0.000 0.334 62 W C -0.599 175.865 176.519 -0.092 0.000 1.334 62 W CA -0.989 56.317 57.345 -0.065 0.000 1.246 62 W CB 0.312 29.690 29.460 -0.138 0.000 1.184 62 W HN 0.153 nan 8.180 nan 0.000 0.563 63 M N 9.896 129.025 119.600 -0.786 0.000 2.108 63 M HA 0.216 4.698 4.480 0.004 0.000 0.347 63 M C -2.052 173.483 176.300 -1.274 0.000 1.326 63 M CA -2.230 52.528 55.300 -0.904 0.000 1.126 63 M CB 0.084 32.336 32.600 -0.579 0.000 1.606 63 M HN 0.218 nan 8.290 nan 0.000 0.462 64 P HA 0.320 nan 4.420 nan 0.000 0.285 64 P C -0.801 176.198 177.300 -0.501 0.000 1.280 64 P CA -0.331 62.145 63.100 -1.041 0.000 0.862 64 P CB 0.929 32.353 31.700 -0.459 0.000 1.153 65 Y N -3.073 116.994 120.300 -0.388 0.000 4.324 65 Y HA -0.227 4.326 4.550 0.004 0.000 0.224 65 Y C 0.495 176.205 175.900 -0.317 0.000 1.113 65 Y CA 0.177 58.117 58.100 -0.266 0.000 1.887 65 Y CB -2.449 35.819 38.460 -0.319 0.000 1.602 65 Y HN 0.201 nan 8.280 nan 0.000 0.654 66 L N 0.312 121.391 121.223 -0.240 0.000 2.395 66 L HA 0.334 4.676 4.340 0.004 0.000 0.269 66 L C 0.837 177.474 176.870 -0.388 0.000 1.133 66 L CA -0.149 54.452 54.840 -0.398 0.000 0.812 66 L CB 0.926 42.625 42.059 -0.601 0.000 1.125 66 L HN 0.037 nan 8.230 nan 0.000 0.452 67 T N 3.963 118.310 114.554 -0.345 0.000 2.749 67 T HA 0.543 4.895 4.350 0.004 0.000 0.287 67 T C -0.042 174.433 174.700 -0.375 0.000 0.970 67 T CA -0.162 61.765 62.100 -0.289 0.000 0.980 67 T CB 0.494 69.234 68.868 -0.213 0.000 0.924 67 T HN 0.277 nan 8.240 nan 0.000 0.456 68 I N 3.057 123.410 120.570 -0.362 0.000 2.420 68 I HA 0.525 4.697 4.170 0.004 0.000 0.282 68 I C 0.280 176.310 176.117 -0.145 0.000 1.019 68 I CA -0.967 60.116 61.300 -0.361 0.000 1.130 68 I CB 1.233 38.885 38.000 -0.580 0.000 1.262 68 I HN 0.617 nan 8.210 nan 0.000 0.454 69 A N 6.492 129.284 122.820 -0.046 0.000 2.295 69 A HA 0.784 5.107 4.320 0.004 0.000 0.318 69 A C -1.046 176.650 177.584 0.187 0.000 1.134 69 A CA -0.253 51.806 52.037 0.037 0.000 0.827 69 A CB 0.739 19.785 19.000 0.076 0.000 1.136 69 A HN 0.682 nan 8.150 nan 0.000 0.493 70 Y N -0.886 119.503 120.300 0.148 0.000 2.536 70 Y HA 0.788 5.339 4.550 0.002 0.000 0.347 70 Y C -0.592 175.396 175.900 0.146 0.000 1.000 70 Y CA -1.133 57.112 58.100 0.242 0.000 1.051 70 Y CB 1.452 40.094 38.460 0.304 0.000 1.259 70 Y HN 0.704 nan 8.280 nan 0.000 0.468 71 E N 2.908 123.282 120.200 0.290 0.000 2.246 71 E HA 0.523 4.876 4.350 0.004 0.000 0.266 71 E C -2.355 174.430 176.600 0.308 0.000 0.880 71 E CA -1.038 55.483 56.400 0.202 0.000 0.762 71 E CB 1.908 31.669 29.700 0.102 0.000 1.180 71 E HN 0.780 nan 8.360 nan 0.000 0.416 72 L N 4.728 126.158 121.223 0.344 0.000 2.319 72 L HA 0.480 4.823 4.340 0.004 0.000 0.281 72 L C -1.250 175.833 176.870 0.356 0.000 1.005 72 L CA -0.309 54.740 54.840 0.348 0.000 0.828 72 L CB 1.218 43.469 42.059 0.321 0.000 1.227 72 L HN 0.476 nan 8.230 nan 0.000 0.415 73 K N 3.821 124.391 120.400 0.283 0.000 2.376 73 K HA 0.390 4.713 4.320 0.004 0.000 0.257 73 K C -0.833 175.711 176.600 -0.093 0.000 0.939 73 K CA -0.653 55.712 56.287 0.129 0.000 0.809 73 K CB 1.074 33.601 32.500 0.045 0.000 1.121 73 K HN 0.612 nan 8.250 nan 0.000 0.425 74 N N 2.960 121.460 118.700 -0.333 0.000 2.406 74 N HA 0.001 4.744 4.740 0.004 0.000 0.251 74 N C 0.444 175.677 175.510 -0.462 0.000 1.069 74 N CA 0.031 52.574 53.050 -0.846 0.000 0.947 74 N CB 1.464 39.472 38.487 -0.798 0.000 1.111 74 N HN 0.770 nan 8.380 nan 0.000 0.497 75 T N 0.053 114.368 114.554 -0.399 0.000 3.055 75 T HA -0.022 4.331 4.350 0.004 0.000 0.265 75 T C 0.832 175.413 174.700 -0.199 0.000 1.111 75 T CA 0.659 62.623 62.100 -0.226 0.000 1.118 75 T CB 0.188 68.961 68.868 -0.159 0.000 0.909 75 T HN 0.331 nan 8.240 nan 0.000 0.501 76 D N 2.368 122.625 120.400 -0.239 0.000 2.091 76 D HA -0.064 4.578 4.640 0.004 0.000 0.199 76 D C 2.507 178.709 176.300 -0.165 0.000 0.980 76 D CA 2.123 56.019 54.000 -0.174 0.000 0.831 76 D CB -0.543 40.159 40.800 -0.163 0.000 0.987 76 D HN 0.681 nan 8.370 nan 0.000 0.460 77 T N -3.413 111.013 114.554 -0.213 0.000 3.051 77 T HA 0.327 4.679 4.350 0.004 0.000 0.255 77 T C 1.736 176.322 174.700 -0.189 0.000 1.085 77 T CA 1.054 63.039 62.100 -0.193 0.000 1.109 77 T CB 0.685 69.413 68.868 -0.232 0.000 0.921 77 T HN 0.251 nan 8.240 nan 0.000 0.488 78 G N 1.483 110.159 108.800 -0.207 0.000 2.195 78 G HA2 -0.044 3.918 3.960 0.004 0.000 0.246 78 G HA3 -0.044 3.918 3.960 0.004 0.000 0.246 78 G C 0.369 175.157 174.900 -0.186 0.000 0.984 78 G CA -0.063 44.938 45.100 -0.164 0.000 0.633 78 G HN 1.212 nan 8.290 nan 0.000 0.525 79 A N 0.140 122.771 122.820 -0.315 0.000 2.511 79 A HA 0.609 4.932 4.320 0.004 0.000 0.242 79 A C 0.344 177.825 177.584 -0.170 0.000 1.069 79 A CA 0.705 52.474 52.037 -0.445 0.000 0.763 79 A CB 0.110 18.414 19.000 -1.160 0.000 1.001 79 A HN 0.960 nan 8.150 nan 0.000 0.498 80 I N 1.985 122.608 120.570 0.089 0.000 2.582 80 I HA 0.451 4.623 4.170 0.004 0.000 0.292 80 I C -0.202 176.162 176.117 0.411 0.000 1.066 80 I CA -0.651 60.803 61.300 0.257 0.000 1.053 80 I CB 2.390 40.460 38.000 0.116 0.000 1.241 80 I HN 0.876 nan 8.210 nan 0.000 0.421 81 K N 5.232 125.846 120.400 0.357 0.000 2.508 81 K HA 0.836 5.158 4.320 0.004 0.000 0.260 81 K C -1.329 175.322 176.600 0.084 0.000 0.949 81 K CA -1.155 55.230 56.287 0.163 0.000 0.834 81 K CB 2.717 35.200 32.500 -0.029 0.000 1.365 81 K HN 0.511 nan 8.250 nan 0.000 0.437 82 R N 0.180 120.632 120.500 -0.080 0.000 2.837 82 R HA 0.763 5.106 4.340 0.004 0.000 0.271 82 R C -0.755 175.186 176.300 -0.599 0.000 0.993 82 R CA -0.979 54.909 56.100 -0.353 0.000 0.931 82 R CB 2.431 32.605 30.300 -0.208 0.000 1.206 82 R HN 0.961 nan 8.270 nan 0.000 0.474 83 G N -0.342 107.763 108.800 -1.158 0.000 2.490 83 G HA2 0.391 4.353 3.960 0.004 0.000 0.308 83 G HA3 0.391 4.353 3.960 0.004 0.000 0.308 83 G C -1.464 173.108 174.900 -0.546 0.000 1.286 83 G CA -0.502 44.170 45.100 -0.713 0.000 0.825 83 G HN 0.560 nan 8.290 nan 0.000 0.479 84 T N -1.171 113.326 114.554 -0.095 0.000 2.861 84 T HA 0.704 5.056 4.350 0.004 0.000 0.287 84 T C -0.259 174.551 174.700 0.184 0.000 1.003 84 T CA -0.651 61.470 62.100 0.035 0.000 0.977 84 T CB 1.525 70.389 68.868 -0.005 0.000 0.996 84 T HN 0.512 nan 8.240 nan 0.000 0.448 85 L N 3.222 124.546 121.223 0.169 0.000 2.349 85 L HA 0.465 4.807 4.340 0.004 0.000 0.275 85 L C 0.340 177.294 176.870 0.140 0.000 1.115 85 L CA -0.641 54.272 54.840 0.122 0.000 0.820 85 L CB 0.868 42.940 42.059 0.022 0.000 1.135 85 L HN 0.559 nan 8.230 nan 0.000 0.445 86 M N 4.979 124.665 119.600 0.143 0.000 2.423 86 M HA 0.414 4.896 4.480 0.004 0.000 0.335 86 M C -2.324 174.053 176.300 0.128 0.000 1.177 86 M CA -1.825 53.556 55.300 0.134 0.000 1.038 86 M CB 1.669 34.312 32.600 0.072 0.000 1.641 86 M HN 0.267 nan 8.290 nan 0.000 0.455 87 P HA 0.306 nan 4.420 nan 0.000 0.275 87 P C -1.309 175.853 177.300 -0.230 0.000 1.227 87 P CA -0.170 62.848 63.100 -0.136 0.000 0.781 87 P CB 0.690 32.368 31.700 -0.037 0.000 0.906 88 M N 1.111 120.433 119.600 -0.462 0.000 3.012 88 M HA 0.555 5.037 4.480 0.004 0.000 0.272 88 M C -2.063 173.813 176.300 -0.706 0.000 1.187 88 M CA -1.163 53.863 55.300 -0.456 0.000 0.813 88 M CB 1.812 34.225 32.600 -0.312 0.000 1.626 88 M HN 0.054 nan 8.290 nan 0.000 0.507 89 V N 1.147 120.759 119.914 -0.505 0.000 2.656 89 V HA 0.986 5.108 4.120 0.004 0.000 0.307 89 V C -0.774 175.156 176.094 -0.274 0.000 1.051 89 V CA 0.103 62.132 62.300 -0.453 0.000 0.893 89 V CB 1.659 33.271 31.823 -0.352 0.000 0.999 89 V HN 1.183 nan 8.190 nan 0.000 0.426 90 A N 3.835 126.548 122.820 -0.179 0.000 2.392 90 A HA 0.643 4.965 4.320 0.004 0.000 0.283 90 A C 0.802 178.341 177.584 -0.074 0.000 1.197 90 A CA 0.166 52.166 52.037 -0.062 0.000 0.895 90 A CB 0.967 20.013 19.000 0.077 0.000 1.400 90 A HN 0.936 nan 8.150 nan 0.000 0.461 91 D N -0.270 120.097 120.400 -0.055 0.000 2.263 91 D HA -0.170 4.472 4.640 0.004 0.000 0.208 91 D C 0.449 176.716 176.300 -0.054 0.000 0.971 91 D CA 1.550 55.516 54.000 -0.057 0.000 0.867 91 D CB -0.204 40.567 40.800 -0.048 0.000 0.929 91 D HN 0.546 nan 8.370 nan 0.000 0.492 92 D N -0.611 119.761 120.400 -0.046 0.000 2.368 92 D HA 0.305 4.948 4.640 0.004 0.000 0.218 92 D C 1.041 177.309 176.300 -0.053 0.000 1.112 92 D CA 0.137 54.111 54.000 -0.043 0.000 0.834 92 D CB 0.207 40.986 40.800 -0.034 0.000 0.953 92 D HN 0.358 nan 8.370 nan 0.000 0.505 93 G N 0.881 109.626 108.800 -0.092 0.000 2.408 93 G HA2 -0.019 3.944 3.960 0.004 0.000 0.682 93 G HA3 -0.019 3.944 3.960 0.004 0.000 0.682 93 G C -3.122 171.594 174.900 -0.306 0.000 1.303 93 G CA -0.820 44.178 45.100 -0.169 0.000 0.966 93 G HN 0.077 nan 8.290 nan 0.000 0.560 94 P HA 0.373 nan 4.420 nan 0.000 0.274 94 P C -0.460 176.156 177.300 -1.140 0.000 1.231 94 P CA 0.259 62.666 63.100 -1.155 0.000 0.790 94 P CB 0.918 31.465 31.700 -1.922 0.000 0.951 95 H N -0.637 117.895 119.070 -0.896 0.000 2.918 95 H HA 0.392 4.950 4.556 0.003 0.000 0.303 95 H C -1.528 173.606 175.328 -0.323 0.000 1.380 95 H CA -0.805 55.000 56.048 -0.405 0.000 1.134 95 H CB 0.274 29.948 29.762 -0.146 0.000 1.842 95 H HN 0.235 nan 8.280 nan 0.000 0.533 96 Y N -0.402 120.057 120.300 0.265 0.000 2.352 96 Y HA 0.617 5.169 4.550 0.003 0.000 0.339 96 Y C 0.648 176.626 175.900 0.129 0.000 0.992 96 Y CA 0.102 58.280 58.100 0.130 0.000 1.100 96 Y CB 2.304 40.768 38.460 0.007 0.000 1.192 96 Y HN 0.972 nan 8.280 nan 0.000 0.458 97 G N 0.559 109.477 108.800 0.198 0.000 2.684 97 G HA2 0.803 4.766 3.960 0.004 0.000 0.290 97 G HA3 0.803 4.766 3.960 0.004 0.000 0.290 97 G C -2.020 172.787 174.900 -0.156 0.000 1.425 97 G CA -0.740 44.323 45.100 -0.062 0.000 0.822 97 G HN 0.810 nan 8.290 nan 0.000 0.482 98 A N 0.447 122.998 122.820 -0.449 0.000 2.540 98 A HA 0.696 5.018 4.320 0.004 0.000 0.297 98 A C -1.029 176.417 177.584 -0.230 0.000 1.056 98 A CA -0.817 51.097 52.037 -0.205 0.000 0.700 98 A CB 1.469 20.422 19.000 -0.078 0.000 1.280 98 A HN 0.519 nan 8.150 nan 0.000 0.398 99 N N 0.693 119.432 118.700 0.065 0.000 2.513 99 N HA 0.562 5.304 4.740 0.004 0.000 0.268 99 N C -0.730 174.766 175.510 -0.023 0.000 1.180 99 N CA 0.375 53.482 53.050 0.095 0.000 0.948 99 N CB 0.529 39.092 38.487 0.127 0.000 1.083 99 N HN 0.570 nan 8.380 nan 0.000 0.455 100 I N 0.911 121.437 120.570 -0.072 0.000 2.569 100 I HA 0.371 4.543 4.170 0.004 0.000 0.290 100 I C -0.242 175.795 176.117 -0.134 0.000 1.088 100 I CA -1.118 60.101 61.300 -0.135 0.000 1.047 100 I CB 1.957 39.813 38.000 -0.240 0.000 1.237 100 I HN 0.382 nan 8.210 nan 0.000 0.421 101 A N 6.892 129.632 122.820 -0.134 0.000 2.366 101 A HA 0.656 4.978 4.320 0.004 0.000 0.272 101 A C 0.286 177.768 177.584 -0.169 0.000 1.135 101 A CA -0.140 51.834 52.037 -0.106 0.000 0.804 101 A CB 0.725 19.683 19.000 -0.069 0.000 1.064 101 A HN 0.758 nan 8.150 nan 0.000 0.499 102 M N 0.970 120.524 119.600 -0.076 0.000 3.200 102 M HA 0.152 4.635 4.480 0.004 0.000 0.175 102 M C 1.484 177.876 176.300 0.153 0.000 1.847 102 M CA 0.516 55.800 55.300 -0.026 0.000 1.562 102 M CB -1.600 30.886 32.600 -0.189 0.000 0.969 102 M HN 0.788 nan 8.290 nan 0.000 0.588 103 E N 1.135 121.446 120.200 0.185 0.000 2.160 103 E HA -0.142 4.211 4.350 0.004 0.000 0.195 103 E C 1.716 178.389 176.600 0.121 0.000 0.991 103 E CA 1.338 57.840 56.400 0.171 0.000 0.810 103 E CB -0.203 29.590 29.700 0.155 0.000 0.742 103 E HN 0.371 nan 8.360 nan 0.000 0.466 104 K N 0.576 121.030 120.400 0.090 0.000 2.366 104 K HA -0.035 4.287 4.320 0.004 0.000 0.198 104 K C 0.309 176.947 176.600 0.064 0.000 1.044 104 K CA 0.270 56.595 56.287 0.064 0.000 0.973 104 K CB 0.152 32.677 32.500 0.042 0.000 0.767 104 K HN 0.065 nan 8.250 nan 0.000 0.475 105 D N 1.630 122.078 120.400 0.081 0.000 2.346 105 D HA -0.022 4.621 4.640 0.004 0.000 0.260 105 D C 0.427 176.817 176.300 0.150 0.000 1.252 105 D CA 0.314 54.376 54.000 0.103 0.000 0.895 105 D CB 0.819 41.682 40.800 0.105 0.000 1.097 105 D HN -0.164 nan 8.370 nan 0.000 0.489 106 K N 2.766 123.229 120.400 0.105 0.000 2.404 106 K HA 0.046 4.369 4.320 0.004 0.000 0.194 106 K C 0.883 177.543 176.600 0.100 0.000 1.023 106 K CA 0.179 56.522 56.287 0.094 0.000 1.094 106 K CB 0.421 32.958 32.500 0.062 0.000 0.841 106 K HN 0.450 nan 8.250 nan 0.000 0.523 107 K N 0.163 120.643 120.400 0.133 0.000 2.374 107 K HA 0.143 4.465 4.320 0.004 0.000 0.196 107 K C 0.830 177.531 176.600 0.167 0.000 1.023 107 K CA -0.067 56.296 56.287 0.126 0.000 1.103 107 K CB 0.937 33.504 32.500 0.112 0.000 0.848 107 K HN 0.035 nan 8.250 nan 0.000 0.528 108 G N -0.087 108.846 108.800 0.221 0.000 2.600 108 G HA2 0.400 4.362 3.960 0.004 0.000 0.293 108 G HA3 0.400 4.362 3.960 0.004 0.000 0.293 108 G C -1.335 173.506 174.900 -0.097 0.000 1.408 108 G CA -0.795 44.325 45.100 0.033 0.000 0.782 108 G HN 0.002 nan 8.290 nan 0.000 0.482 109 G N -0.480 108.084 108.800 -0.394 0.000 2.857 109 G HA2 0.499 4.462 3.960 0.004 0.000 0.326 109 G HA3 0.499 4.462 3.960 0.004 0.000 0.326 109 G C -0.743 173.926 174.900 -0.384 0.000 0.950 109 G CA -0.259 44.688 45.100 -0.256 0.000 1.400 109 G HN 0.277 nan 8.290 nan 0.000 0.473 110 F N 2.062 122.073 119.950 0.103 0.000 2.963 110 F HA 0.360 4.890 4.527 0.006 0.000 0.321 110 F C 1.412 177.342 175.800 0.217 0.000 1.234 110 F CA -0.904 57.203 58.000 0.179 0.000 1.296 110 F CB 0.908 39.965 39.000 0.094 0.000 0.981 110 F HN 0.441 nan 8.300 nan 0.000 0.507 111 G N -0.185 108.806 108.800 0.319 0.000 2.525 111 G HA2 0.387 4.349 3.960 0.004 0.000 0.287 111 G HA3 0.387 4.349 3.960 0.004 0.000 0.287 111 G C -0.302 174.854 174.900 0.427 0.000 1.350 111 G CA -0.591 44.696 45.100 0.311 0.000 1.039 111 G HN -0.085 nan 8.290 nan 0.000 0.513 112 V N 0.452 120.528 119.914 0.269 0.000 2.720 112 V HA 0.451 4.573 4.120 0.004 0.000 0.307 112 V C 1.141 177.364 176.094 0.216 0.000 1.071 112 V CA 1.886 64.296 62.300 0.182 0.000 1.199 112 V CB 0.224 32.046 31.823 -0.003 0.000 0.900 112 V HN 1.459 nan 8.190 nan 0.000 0.494 113 G N 5.032 113.997 108.800 0.274 0.000 2.333 113 G HA2 0.081 4.044 3.960 0.004 0.000 0.288 113 G HA3 0.081 4.044 3.960 0.004 0.000 0.288 113 G C -1.269 173.696 174.900 0.108 0.000 1.286 113 G CA -0.876 44.300 45.100 0.126 0.000 0.865 113 G HN 0.508 nan 8.290 nan 0.000 0.506 114 N N 0.146 118.787 118.700 -0.098 0.000 2.472 114 N HA 0.557 5.300 4.740 0.004 0.000 0.277 114 N C -1.460 173.805 175.510 -0.409 0.000 1.081 114 N CA 0.275 53.236 53.050 -0.148 0.000 0.973 114 N CB 1.329 39.742 38.487 -0.122 0.000 1.105 114 N HN 0.373 nan 8.380 nan 0.000 0.470 115 Y N 0.176 120.253 120.300 -0.373 0.000 2.499 115 Y HA 0.286 4.838 4.550 0.004 0.000 0.347 115 Y C 0.210 175.979 175.900 -0.217 0.000 0.987 115 Y CA -0.789 57.072 58.100 -0.398 0.000 1.044 115 Y CB 1.828 39.796 38.460 -0.820 0.000 1.245 115 Y HN 0.321 nan 8.280 nan 0.000 0.461 116 E N 2.773 123.008 120.200 0.058 0.000 2.158 116 E HA 0.463 4.816 4.350 0.004 0.000 0.271 116 E C -1.627 175.106 176.600 0.221 0.000 0.911 116 E CA -0.953 55.525 56.400 0.130 0.000 0.767 116 E CB 2.269 32.005 29.700 0.059 0.000 1.120 116 E HN 0.342 nan 8.360 nan 0.000 0.405 117 L N 2.369 123.754 121.223 0.271 0.000 2.341 117 L HA 0.487 4.830 4.340 0.004 0.000 0.278 117 L C -1.023 175.910 176.870 0.104 0.000 1.005 117 L CA -0.003 54.960 54.840 0.205 0.000 0.818 117 L CB 2.027 44.184 42.059 0.162 0.000 1.259 117 L HN 0.381 nan 8.230 nan 0.000 0.418 118 T N 4.912 119.515 114.554 0.080 0.000 2.824 118 T HA 0.597 4.949 4.350 0.004 0.000 0.282 118 T C -0.958 173.846 174.700 0.172 0.000 0.993 118 T CA -0.127 62.015 62.100 0.071 0.000 0.967 118 T CB 0.791 69.713 68.868 0.090 0.000 0.960 118 T HN 0.211 nan 8.240 nan 0.000 0.441 119 F N 2.350 122.408 119.950 0.180 0.000 2.443 119 F HA 0.501 5.031 4.527 0.004 0.000 0.335 119 F C -0.279 175.553 175.800 0.053 0.000 1.104 119 F CA -1.965 56.101 58.000 0.111 0.000 1.013 119 F CB 1.060 40.104 39.000 0.073 0.000 1.136 119 F HN 0.506 nan 8.300 nan 0.000 0.470 120 Y N 4.659 124.999 120.300 0.067 0.000 2.356 120 Y HA 0.648 5.200 4.550 0.003 0.000 0.334 120 Y C -1.029 174.744 175.900 -0.212 0.000 0.958 120 Y CA -1.589 56.454 58.100 -0.096 0.000 1.196 120 Y CB 0.607 39.038 38.460 -0.048 0.000 1.137 120 Y HN 0.459 nan 8.280 nan 0.000 0.485 121 I N 5.480 125.645 120.570 -0.675 0.000 2.378 121 I HA 0.411 4.584 4.170 0.004 0.000 0.291 121 I C -0.304 175.465 176.117 -0.581 0.000 0.992 121 I CA -0.493 60.387 61.300 -0.699 0.000 1.154 121 I CB 1.698 39.150 38.000 -0.914 0.000 1.315 121 I HN 0.494 nan 8.210 nan 0.000 0.448 122 S N 4.221 119.676 115.700 -0.408 0.000 2.568 122 S HA 0.394 4.867 4.470 0.004 0.000 0.302 122 S C -0.387 174.095 174.600 -0.197 0.000 1.082 122 S CA -0.870 57.181 58.200 -0.249 0.000 1.009 122 S CB 1.689 64.690 63.200 -0.332 0.000 1.069 122 S HN 0.769 nan 8.310 nan 0.000 0.500 123 N N 1.311 119.772 118.700 -0.397 0.000 2.354 123 N HA 0.230 4.973 4.740 0.004 0.000 0.246 123 N C -2.404 172.649 175.510 -0.762 0.000 1.285 123 N CA -1.152 51.375 53.050 -0.871 0.000 0.925 123 N CB -0.366 37.251 38.487 -1.451 0.000 1.174 123 N HN 0.112 nan 8.380 nan 0.000 0.478 124 P HA -0.101 nan 4.420 nan 0.000 0.222 124 P C 0.784 177.855 177.300 -0.381 0.000 1.147 124 P CA 1.040 63.743 63.100 -0.663 0.000 0.790 124 P CB 0.107 31.298 31.700 -0.848 0.000 0.780 125 E N 0.212 120.114 120.200 -0.497 0.000 2.204 125 E HA -0.208 4.145 4.350 0.004 0.000 0.194 125 E C 1.949 178.474 176.600 -0.126 0.000 0.989 125 E CA 0.792 57.086 56.400 -0.176 0.000 0.824 125 E CB -0.169 29.480 29.700 -0.086 0.000 0.756 125 E HN 0.088 nan 8.360 nan 0.000 0.477 126 K N 0.279 120.569 120.400 -0.182 0.000 2.152 126 K HA -0.191 4.132 4.320 0.004 0.000 0.206 126 K C 1.580 178.142 176.600 -0.064 0.000 1.048 126 K CA 1.436 57.654 56.287 -0.115 0.000 0.933 126 K CB 0.104 32.517 32.500 -0.145 0.000 0.721 126 K HN 0.179 nan 8.250 nan 0.000 0.447 127 Q N -1.303 118.466 119.800 -0.053 0.000 2.280 127 Q HA 0.104 4.446 4.340 0.004 0.000 0.201 127 Q C 0.514 176.531 176.000 0.028 0.000 0.890 127 Q CA 0.406 56.221 55.803 0.020 0.000 0.947 127 Q CB 1.049 29.844 28.738 0.095 0.000 1.081 127 Q HN 0.578 nan 8.270 nan 0.000 0.502 128 G N 1.333 110.133 108.800 -0.000 0.000 2.157 128 G HA2 -0.308 3.654 3.960 0.004 0.000 0.248 128 G HA3 -0.308 3.654 3.960 0.004 0.000 0.248 128 G C -0.170 174.718 174.900 -0.020 0.000 0.979 128 G CA -0.273 44.825 45.100 -0.004 0.000 0.650 128 G HN 0.427 nan 8.290 nan 0.000 0.529 129 F N 2.376 122.195 119.950 -0.219 0.000 2.538 129 F HA 0.521 5.050 4.527 0.004 0.000 0.371 129 F C 1.062 176.834 175.800 -0.047 0.000 1.087 129 F CA 0.638 58.477 58.000 -0.269 0.000 1.250 129 F CB 0.599 39.355 39.000 -0.406 0.000 1.110 129 F HN 0.236 nan 8.300 nan 0.000 0.570 130 G N 5.330 113.855 108.800 -0.458 0.000 2.502 130 G HA2 0.608 4.571 3.960 0.004 0.000 0.305 130 G HA3 0.608 4.571 3.960 0.004 0.000 0.305 130 G C -1.445 173.394 174.900 -0.102 0.000 1.190 130 G CA -1.075 43.911 45.100 -0.191 0.000 0.933 130 G HN 0.908 nan 8.290 nan 0.000 0.503 131 R N -0.702 119.835 120.500 0.061 0.000 2.651 131 R HA 0.379 4.721 4.340 0.004 0.000 0.278 131 R C -1.004 175.363 176.300 0.111 0.000 1.010 131 R CA -0.911 55.232 56.100 0.072 0.000 0.896 131 R CB 1.232 31.550 30.300 0.030 0.000 1.211 131 R HN 0.654 nan 8.270 nan 0.000 0.456 132 H N 1.385 120.399 119.070 -0.093 0.000 2.848 132 H HA 0.111 4.670 4.556 0.004 0.000 0.341 132 H C 0.872 176.151 175.328 -0.081 0.000 1.060 132 H CA -0.065 55.934 56.048 -0.082 0.000 1.444 132 H CB 1.884 31.597 29.762 -0.081 0.000 1.446 132 H HN 0.562 nan 8.280 nan 0.000 0.583 133 V N -0.512 119.419 119.914 0.028 0.000 3.398 133 V HA 0.019 4.141 4.120 0.004 0.000 0.298 133 V C 0.549 176.634 176.094 -0.016 0.000 1.496 133 V CA -0.453 61.842 62.300 -0.009 0.000 1.044 133 V CB 0.344 32.155 31.823 -0.020 0.000 0.880 133 V HN 0.715 nan 8.190 nan 0.000 0.443 134 D N 0.791 121.180 120.400 -0.019 0.000 2.368 134 D HA -0.068 4.575 4.640 0.004 0.000 0.240 134 D C 0.865 177.159 176.300 -0.010 0.000 1.169 134 D CA 0.152 54.138 54.000 -0.023 0.000 0.906 134 D CB 1.896 42.673 40.800 -0.039 0.000 1.187 134 D HN 0.399 nan 8.370 nan 0.000 0.435 135 E N 0.323 120.515 120.200 -0.014 0.000 2.153 135 E HA -0.236 4.117 4.350 0.004 0.000 0.194 135 E C 1.100 177.695 176.600 -0.008 0.000 0.988 135 E CA 1.255 57.648 56.400 -0.013 0.000 0.811 135 E CB 0.205 29.897 29.700 -0.014 0.000 0.746 135 E HN 0.473 nan 8.360 nan 0.000 0.466 136 E N -0.566 119.632 120.200 -0.004 0.000 2.112 136 E HA -0.074 4.279 4.350 0.004 0.000 0.190 136 E C 1.731 178.336 176.600 0.008 0.000 0.979 136 E CA 1.645 58.045 56.400 -0.000 0.000 0.814 136 E CB 0.131 29.831 29.700 0.000 0.000 0.762 136 E HN 0.334 nan 8.360 nan 0.000 0.460 137 T N -2.709 111.865 114.554 0.033 0.000 3.111 137 T HA 0.367 4.719 4.350 0.004 0.000 0.284 137 T C 0.812 175.536 174.700 0.040 0.000 0.983 137 T CA -0.149 61.982 62.100 0.051 0.000 0.900 137 T CB 0.276 69.241 68.868 0.162 0.000 1.132 137 T HN 0.109 nan 8.240 nan 0.000 0.531 138 G N 1.444 110.258 108.800 0.025 0.000 2.572 138 G HA2 0.582 4.545 3.960 0.004 0.000 0.261 138 G HA3 0.582 4.545 3.960 0.004 0.000 0.261 138 G C -0.196 174.675 174.900 -0.048 0.000 1.197 138 G CA -0.058 45.049 45.100 0.012 0.000 0.870 138 G HN 0.926 nan 8.290 nan 0.000 0.548 139 V N -1.930 117.936 119.914 -0.081 0.000 3.158 139 V HA 0.962 5.084 4.120 0.004 0.000 0.311 139 V C 0.734 176.738 176.094 -0.150 0.000 1.181 139 V CA -0.431 61.791 62.300 -0.131 0.000 1.054 139 V CB 1.204 32.913 31.823 -0.190 0.000 1.085 139 V HN 1.145 nan 8.190 nan 0.000 0.446 140 G N 0.006 108.705 108.800 -0.168 0.000 2.606 140 G HA2 0.351 4.313 3.960 0.004 0.000 0.252 140 G HA3 0.351 4.313 3.960 0.004 0.000 0.252 140 G C -0.291 174.464 174.900 -0.242 0.000 1.206 140 G CA -0.556 44.452 45.100 -0.154 0.000 0.861 140 G HN 1.003 nan 8.290 nan 0.000 0.561 141 K N -0.283 120.026 120.400 -0.152 0.000 2.414 141 K HA 0.039 4.361 4.320 0.004 0.000 0.272 141 K C -0.305 176.215 176.600 -0.133 0.000 0.993 141 K CA -0.247 55.962 56.287 -0.131 0.000 0.964 141 K CB 0.435 32.921 32.500 -0.023 0.000 0.925 141 K HN 0.508 nan 8.250 nan 0.000 0.487 142 W N 4.140 125.417 121.300 -0.038 0.000 2.158 142 W HA 0.059 4.722 4.660 0.006 0.000 0.339 142 W C 0.474 176.918 176.519 -0.125 0.000 1.294 142 W CA -0.930 56.323 57.345 -0.154 0.000 1.231 142 W CB 0.143 29.412 29.460 -0.318 0.000 1.143 142 W HN 0.382 nan 8.180 nan 0.000 0.571 143 F N 0.563 120.731 119.950 0.363 0.000 2.595 143 F HA 0.131 4.660 4.527 0.003 0.000 0.359 143 F C 0.681 176.603 175.800 0.204 0.000 1.147 143 F CA -0.863 57.259 58.000 0.204 0.000 1.341 143 F CB 0.175 39.257 39.000 0.136 0.000 1.104 143 F HN 0.268 nan 8.300 nan 0.000 0.603 144 E N 2.244 122.666 120.200 0.370 0.000 2.374 144 E HA 0.253 4.605 4.350 0.004 0.000 0.260 144 E C -2.294 174.586 176.600 0.465 0.000 1.101 144 E CA -1.857 54.713 56.400 0.283 0.000 0.907 144 E CB 0.224 30.050 29.700 0.210 0.000 1.014 144 E HN 0.386 nan 8.360 nan 0.000 0.427 145 P HA 0.066 nan 4.420 nan 0.000 0.268 145 P C -0.692 176.853 177.300 0.408 0.000 1.205 145 P CA 0.315 63.565 63.100 0.250 0.000 0.771 145 P CB 0.124 31.841 31.700 0.028 0.000 0.858 146 F N -0.674 119.358 119.950 0.136 0.000 2.662 146 F HA 0.714 5.244 4.527 0.005 0.000 0.312 146 F C -1.045 174.886 175.800 0.218 0.000 1.113 146 F CA -1.392 56.709 58.000 0.168 0.000 0.951 146 F CB 1.584 40.623 39.000 0.066 0.000 1.344 146 F HN 0.008 nan 8.300 nan 0.000 0.462 147 K N 1.556 122.118 120.400 0.270 0.000 2.259 147 K HA 0.812 5.134 4.320 0.004 0.000 0.249 147 K C -1.623 175.092 176.600 0.190 0.000 0.942 147 K CA -1.170 55.214 56.287 0.162 0.000 0.816 147 K CB 2.750 35.340 32.500 0.150 0.000 1.155 147 K HN 0.557 nan 8.250 nan 0.000 0.428 148 V N 1.301 121.282 119.914 0.112 0.000 2.656 148 V HA 0.360 4.483 4.120 0.004 0.000 0.307 148 V C -0.921 175.091 176.094 -0.137 0.000 1.051 148 V CA -1.051 61.258 62.300 0.014 0.000 0.893 148 V CB 1.975 33.850 31.823 0.087 0.000 0.999 148 V HN 0.723 nan 8.190 nan 0.000 0.426 149 D N 2.124 122.353 120.400 -0.286 0.000 2.342 149 D HA 0.647 5.289 4.640 0.004 0.000 0.243 149 D C -1.431 174.592 176.300 -0.463 0.000 1.019 149 D CA -0.076 53.782 54.000 -0.236 0.000 0.864 149 D CB 2.626 43.372 40.800 -0.090 0.000 1.315 149 D HN 0.500 nan 8.370 nan 0.000 0.468 150 Y N -0.004 120.287 120.300 -0.016 0.000 2.524 150 Y HA 0.354 4.906 4.550 0.004 0.000 0.347 150 Y C 0.245 176.229 175.900 0.140 0.000 1.005 150 Y CA -0.909 57.215 58.100 0.040 0.000 1.025 150 Y CB 2.166 40.615 38.460 -0.017 0.000 1.275 150 Y HN -0.127 nan 8.280 nan 0.000 0.460 151 K N 3.213 123.802 120.400 0.315 0.000 2.270 151 K HA 0.704 5.027 4.320 0.004 0.000 0.255 151 K C -1.537 175.302 176.600 0.398 0.000 0.936 151 K CA -0.747 55.706 56.287 0.277 0.000 0.809 151 K CB 2.079 34.664 32.500 0.142 0.000 1.131 151 K HN 0.584 nan 8.250 nan 0.000 0.427 152 F N -1.085 118.962 119.950 0.162 0.000 2.668 152 F HA 0.522 5.051 4.527 0.003 0.000 0.309 152 F C -1.611 174.318 175.800 0.215 0.000 1.117 152 F CA -1.422 56.680 58.000 0.170 0.000 0.951 152 F CB 0.958 40.058 39.000 0.166 0.000 1.323 152 F HN 0.115 nan 8.300 nan 0.000 0.451 153 K N 2.183 122.727 120.400 0.240 0.000 2.263 153 K HA 0.328 4.650 4.320 0.004 0.000 0.272 153 K C -1.641 175.141 176.600 0.302 0.000 1.033 153 K CA -0.523 55.857 56.287 0.155 0.000 0.884 153 K CB 0.900 33.482 32.500 0.138 0.000 1.107 153 K HN 0.637 nan 8.250 nan 0.000 0.460 154 Y N 2.556 122.882 120.300 0.044 0.000 2.365 154 Y HA 0.122 4.675 4.550 0.005 0.000 0.340 154 Y C 0.678 176.643 175.900 0.109 0.000 1.016 154 Y CA -0.317 57.824 58.100 0.069 0.000 1.196 154 Y CB 0.792 39.096 38.460 -0.261 0.000 1.167 154 Y HN 0.757 nan 8.280 nan 0.000 0.509 155 T N 1.981 116.341 114.554 -0.322 0.000 3.182 155 T HA 0.611 4.964 4.350 0.004 0.000 0.277 155 T C 0.450 174.869 174.700 -0.469 0.000 1.013 155 T CA 0.056 61.981 62.100 -0.292 0.000 0.900 155 T CB -0.627 68.199 68.868 -0.070 0.000 1.098 155 T HN 1.296 nan 8.240 nan 0.000 0.543 156 G N 0.840 108.981 108.800 -1.098 0.000 2.497 156 G HA2 0.092 4.055 3.960 0.004 0.000 0.686 156 G HA3 0.092 4.055 3.960 0.004 0.000 0.686 156 G C -0.531 174.264 174.900 -0.176 0.000 1.288 156 G CA -0.750 43.969 45.100 -0.635 0.000 0.899 156 G HN 0.347 nan 8.290 nan 0.000 0.608 157 T N 2.959 117.564 114.554 0.084 0.000 2.934 157 T HA 0.392 4.745 4.350 0.004 0.000 0.306 157 T C -1.930 172.846 174.700 0.127 0.000 1.042 157 T CA 0.442 62.652 62.100 0.185 0.000 1.145 157 T CB 0.614 69.561 68.868 0.132 0.000 0.982 157 T HN 0.489 nan 8.240 nan 0.000 0.544 158 P HA 0.129 nan 4.420 nan 0.000 0.262 158 P C -0.147 177.179 177.300 0.043 0.000 1.199 158 P CA 0.097 63.241 63.100 0.073 0.000 0.763 158 P CB 0.301 32.029 31.700 0.047 0.000 0.790 159 K N 0.000 120.413 120.400 0.021 0.000 2.780 159 K HA 0.000 4.322 4.320 0.004 0.000 0.191 159 K CA 0.000 56.295 56.287 0.014 0.000 0.838 159 K CB 0.000 32.508 32.500 0.014 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543