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 2dxb_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIREEVHRHL GTVALMQPAL HQQTHAPAPT EITHTLFRAY TRVPHDVGGE DATA SEQUENCE ADVPIEYHEK EEEIWELNTF ATCECLAWRG VWTAEERRRK QNCDVGQTVY DATA SEQUENCE LGMPYYGRWL LTAARILVDK QFVTLTELHN KIVEMRERVA SGQGLGEYLP DATA SEQUENCE P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.002 0.000 1.055 4 S CA 0.000 58.205 58.200 0.008 0.000 1.107 4 S CB 0.000 63.211 63.200 0.017 0.000 0.593 5 I N 3.767 124.332 120.570 -0.008 0.000 2.202 5 I HA -0.106 4.064 4.170 0.000 0.000 0.242 5 I C 2.556 178.651 176.117 -0.036 0.000 1.091 5 I CA 0.628 61.913 61.300 -0.025 0.000 1.368 5 I CB -0.248 37.733 38.000 -0.031 0.000 1.058 5 I HN 0.570 nan 8.210 nan 0.000 0.410 6 R N 1.090 121.578 120.500 -0.020 0.000 2.105 6 R HA -0.172 4.168 4.340 0.000 0.000 0.239 6 R C 1.994 178.305 176.300 0.019 0.000 1.135 6 R CA 1.326 57.410 56.100 -0.027 0.000 0.967 6 R CB -0.804 29.529 30.300 0.055 0.000 0.861 6 R HN 0.522 nan 8.270 nan 0.000 0.442 7 E N 0.342 120.579 120.200 0.062 0.000 2.077 7 E HA -0.200 4.150 4.350 0.000 0.000 0.193 7 E C 1.922 178.556 176.600 0.058 0.000 0.989 7 E CA 1.002 57.455 56.400 0.089 0.000 0.800 7 E CB -0.033 29.701 29.700 0.057 0.000 0.746 7 E HN 0.436 nan 8.360 nan 0.000 0.452 8 E N 0.350 120.560 120.200 0.016 0.000 2.106 8 E HA -0.150 4.200 4.350 0.000 0.000 0.192 8 E C 2.078 178.679 176.600 0.002 0.000 0.984 8 E CA 0.685 57.093 56.400 0.012 0.000 0.806 8 E CB 0.249 29.944 29.700 -0.010 0.000 0.750 8 E HN 0.024 nan 8.360 nan 0.000 0.458 9 V N 1.119 120.986 119.914 -0.079 0.000 2.295 9 V HA -0.263 3.857 4.120 0.000 0.000 0.246 9 V C 2.195 178.211 176.094 -0.130 0.000 1.049 9 V CA 2.005 64.212 62.300 -0.156 0.000 1.024 9 V CB -0.609 31.030 31.823 -0.308 0.000 0.648 9 V HN 0.437 nan 8.190 nan 0.000 0.447 10 H N -0.358 118.740 119.070 0.046 0.000 2.423 10 H HA -0.065 4.491 4.556 0.000 0.000 0.297 10 H C 2.439 177.793 175.328 0.043 0.000 1.075 10 H CA 1.653 57.724 56.048 0.039 0.000 1.342 10 H CB -0.108 29.665 29.762 0.019 0.000 1.395 10 H HN 0.347 nan 8.280 nan 0.000 0.530 11 R N 0.129 120.712 120.500 0.139 0.000 2.092 11 R HA -0.148 4.192 4.340 0.000 0.000 0.231 11 R C 2.211 178.563 176.300 0.087 0.000 1.119 11 R CA 1.369 57.525 56.100 0.094 0.000 0.970 11 R CB -0.140 30.204 30.300 0.074 0.000 0.864 11 R HN 0.336 nan 8.270 nan 0.000 0.440 12 H N 0.362 119.435 119.070 0.004 0.000 2.321 12 H HA -0.049 4.507 4.556 0.000 0.000 0.300 12 H C 1.923 177.252 175.328 0.001 0.000 1.087 12 H CA 2.031 58.075 56.048 -0.006 0.000 1.319 12 H CB -0.182 29.566 29.762 -0.025 0.000 1.379 12 H HN 0.149 nan 8.280 nan 0.000 0.501 13 L N -0.541 120.723 121.223 0.069 0.000 2.127 13 L HA -0.112 4.228 4.340 0.000 0.000 0.211 13 L C 2.676 179.530 176.870 -0.027 0.000 1.089 13 L CA 1.148 55.998 54.840 0.018 0.000 0.757 13 L CB -0.558 41.556 42.059 0.091 0.000 0.899 13 L HN 0.527 nan 8.230 nan 0.000 0.434 14 G N -1.318 107.479 108.800 -0.005 0.000 2.453 14 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 14 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 14 G C 1.569 176.440 174.900 -0.048 0.000 1.147 14 G CA 0.830 45.922 45.100 -0.013 0.000 0.802 14 G HN 0.240 nan 8.290 nan 0.000 0.535 15 T N 1.399 115.905 114.554 -0.079 0.000 2.777 15 T HA -0.129 4.221 4.350 0.000 0.000 0.266 15 T C 2.692 177.312 174.700 -0.133 0.000 1.040 15 T CA 1.615 63.658 62.100 -0.096 0.000 1.141 15 T CB -0.399 68.412 68.868 -0.094 0.000 0.868 15 T HN 0.305 nan 8.240 nan 0.000 0.444 16 V N 0.933 120.713 119.914 -0.225 0.000 2.720 16 V HA -0.000 4.120 4.120 0.000 0.000 0.256 16 V C 2.575 178.609 176.094 -0.101 0.000 1.082 16 V CA 1.338 63.523 62.300 -0.192 0.000 1.101 16 V CB -1.547 30.123 31.823 -0.255 0.000 0.693 16 V HN 0.419 nan 8.190 nan 0.000 0.479 17 A N 0.857 123.629 122.820 -0.079 0.000 1.972 17 A HA -0.017 4.304 4.320 0.000 0.000 0.219 17 A C 2.189 179.750 177.584 -0.038 0.000 1.169 17 A CA 2.026 54.036 52.037 -0.046 0.000 0.635 17 A CB -0.633 18.347 19.000 -0.033 0.000 0.810 17 A HN 0.617 nan 8.150 nan 0.000 0.446 18 L N -1.427 119.769 121.223 -0.044 0.000 2.201 18 L HA -0.103 4.237 4.340 0.000 0.000 0.212 18 L C 2.290 179.137 176.870 -0.039 0.000 1.105 18 L CA 1.077 55.895 54.840 -0.037 0.000 0.775 18 L CB -0.403 41.634 42.059 -0.037 0.000 0.913 18 L HN 0.412 nan 8.230 nan 0.000 0.440 19 M N -0.892 118.682 119.600 -0.044 0.000 2.495 19 M HA 0.033 4.513 4.480 0.000 0.000 0.237 19 M C 0.556 176.839 176.300 -0.028 0.000 1.131 19 M CA -0.149 55.129 55.300 -0.037 0.000 1.032 19 M CB 0.023 32.599 32.600 -0.040 0.000 1.513 19 M HN 0.028 nan 8.290 nan 0.000 0.488 20 Q N 3.163 122.948 119.800 -0.026 0.000 2.264 20 Q HA 0.062 4.402 4.340 0.000 0.000 0.296 20 Q C -2.257 173.738 176.000 -0.008 0.000 1.103 20 Q CA -0.567 55.227 55.803 -0.015 0.000 0.967 20 Q CB 0.045 28.776 28.738 -0.011 0.000 1.090 20 Q HN 0.074 nan 8.270 nan 0.000 0.379 21 P HA 0.355 nan 4.420 nan 0.000 0.269 21 P C -1.496 175.812 177.300 0.015 0.000 1.209 21 P CA 0.024 63.126 63.100 0.004 0.000 0.776 21 P CB 1.138 32.841 31.700 0.006 0.000 0.876 22 A N 1.815 124.651 122.820 0.026 0.000 2.601 22 A HA 0.555 4.875 4.320 0.000 0.000 0.291 22 A C -1.640 175.982 177.584 0.064 0.000 1.075 22 A CA -0.684 51.380 52.037 0.045 0.000 0.671 22 A CB 0.767 19.803 19.000 0.061 0.000 1.277 22 A HN 0.410 nan 8.150 nan 0.000 0.417 23 L N 2.166 123.429 121.223 0.066 0.000 2.288 23 L HA 0.319 4.659 4.340 0.000 0.000 0.283 23 L C -0.288 176.641 176.870 0.098 0.000 1.072 23 L CA -0.398 54.483 54.840 0.069 0.000 0.862 23 L CB 0.472 42.555 42.059 0.040 0.000 1.245 23 L HN 0.818 nan 8.230 nan 0.000 0.432 24 H N 3.816 122.895 119.070 0.015 0.000 2.761 24 H HA 0.148 4.705 4.556 0.000 0.000 0.284 24 H C -0.331 175.011 175.328 0.023 0.000 1.105 24 H CA 0.030 56.087 56.048 0.016 0.000 1.352 24 H CB 0.697 30.469 29.762 0.017 0.000 1.423 24 H HN 0.489 nan 8.280 nan 0.000 0.464 25 Q N 5.177 124.841 119.800 -0.226 0.000 2.431 25 Q HA 0.182 4.522 4.340 0.000 0.000 0.249 25 Q C -0.707 175.148 176.000 -0.241 0.000 1.025 25 Q CA -0.826 54.886 55.803 -0.151 0.000 0.835 25 Q CB 0.640 29.338 28.738 -0.066 0.000 1.207 25 Q HN 0.758 nan 8.270 nan 0.000 0.490 26 Q N 1.612 121.306 119.800 -0.176 0.000 2.364 26 Q HA 0.125 4.466 4.340 0.000 0.000 0.267 26 Q C -0.234 175.645 176.000 -0.201 0.000 0.999 26 Q CA 0.374 56.057 55.803 -0.200 0.000 0.886 26 Q CB 0.834 29.552 28.738 -0.033 0.000 1.243 26 Q HN 0.564 nan 8.270 nan 0.000 0.415 27 T N -0.757 113.610 114.554 -0.311 0.000 2.770 27 T HA 0.315 4.666 4.350 0.000 0.000 0.283 27 T C -0.456 174.004 174.700 -0.400 0.000 0.988 27 T CA -0.873 61.096 62.100 -0.218 0.000 0.957 27 T CB 0.705 69.520 68.868 -0.089 0.000 0.930 27 T HN 0.519 nan 8.240 nan 0.000 0.443 28 H N 2.740 121.803 119.070 -0.013 0.000 2.340 28 H HA 0.508 5.064 4.556 0.000 0.000 0.233 28 H C 0.800 176.114 175.328 -0.024 0.000 1.435 28 H CA -0.156 55.883 56.048 -0.015 0.000 1.389 28 H CB 0.403 30.163 29.762 -0.004 0.000 1.491 28 H HN 1.172 nan 8.280 nan 0.000 0.518 29 A N 2.526 125.354 122.820 0.015 0.000 2.303 29 A HA -0.161 4.159 4.320 0.000 0.000 0.286 29 A C -2.103 175.483 177.584 0.003 0.000 1.429 29 A CA -0.532 51.498 52.037 -0.012 0.000 0.738 29 A CB -1.868 17.137 19.000 0.007 0.000 1.149 29 A HN 0.383 nan 8.150 nan 0.000 0.364 30 P HA 0.474 nan 4.420 nan 0.000 0.270 30 P C 0.547 177.853 177.300 0.009 0.000 1.223 30 P CA 0.369 63.477 63.100 0.013 0.000 0.785 30 P CB 0.544 32.254 31.700 0.016 0.000 0.923 31 A N 3.444 126.276 122.820 0.020 0.000 2.386 31 A HA 0.303 4.623 4.320 0.000 0.000 0.248 31 A C -1.319 176.281 177.584 0.027 0.000 1.082 31 A CA -0.960 51.089 52.037 0.020 0.000 0.789 31 A CB -0.838 18.174 19.000 0.020 0.000 1.025 31 A HN 0.420 nan 8.150 nan 0.000 0.490 32 P HA -0.182 nan 4.420 nan 0.000 0.217 32 P C 1.389 178.715 177.300 0.044 0.000 1.148 32 P CA 2.234 65.359 63.100 0.041 0.000 0.834 32 P CB -0.130 31.589 31.700 0.032 0.000 0.783 33 T N -3.824 110.750 114.554 0.033 0.000 3.155 33 T HA -0.035 4.315 4.350 0.000 0.000 0.264 33 T C 1.241 175.965 174.700 0.041 0.000 1.160 33 T CA 0.789 62.908 62.100 0.032 0.000 1.075 33 T CB -0.448 68.434 68.868 0.024 0.000 0.921 33 T HN 0.085 nan 8.240 nan 0.000 0.533 34 E N 0.170 120.399 120.200 0.049 0.000 2.481 34 E HA 0.269 4.620 4.350 0.000 0.000 0.198 34 E C -0.331 176.319 176.600 0.082 0.000 1.027 34 E CA -0.094 56.340 56.400 0.057 0.000 0.900 34 E CB 0.319 30.050 29.700 0.050 0.000 0.993 34 E HN 0.476 nan 8.360 nan 0.000 0.482 35 I N 2.082 122.710 120.570 0.098 0.000 2.307 35 I HA 0.041 4.211 4.170 0.000 0.000 0.289 35 I C 0.722 176.924 176.117 0.143 0.000 1.021 35 I CA -0.446 60.944 61.300 0.149 0.000 1.224 35 I CB 1.151 39.266 38.000 0.191 0.000 1.376 35 I HN -0.167 nan 8.210 nan 0.000 0.470 36 T N 1.061 115.697 114.554 0.136 0.000 2.847 36 T HA 0.175 4.526 4.350 0.000 0.000 0.279 36 T C 1.290 176.095 174.700 0.176 0.000 0.984 36 T CA -0.065 62.111 62.100 0.126 0.000 0.988 36 T CB 0.664 69.590 68.868 0.096 0.000 1.040 36 T HN 0.654 nan 8.240 nan 0.000 0.528 37 H N 0.402 119.519 119.070 0.079 0.000 2.387 37 H HA -0.045 4.511 4.556 0.000 0.000 0.299 37 H C 1.979 177.396 175.328 0.147 0.000 1.090 37 H CA 2.591 58.698 56.048 0.098 0.000 1.332 37 H CB -0.844 28.939 29.762 0.034 0.000 1.386 37 H HN 0.698 nan 8.280 nan 0.000 0.516 38 T N 0.857 115.403 114.554 -0.014 0.000 2.684 38 T HA -0.131 4.219 4.350 0.000 0.000 0.267 38 T C 2.249 176.896 174.700 -0.088 0.000 1.036 38 T CA 1.548 63.597 62.100 -0.086 0.000 1.148 38 T CB -0.337 68.526 68.868 -0.009 0.000 0.863 38 T HN 0.252 nan 8.240 nan 0.000 0.436 39 L N -0.309 120.909 121.223 -0.009 0.000 2.093 39 L HA 0.002 4.342 4.340 0.000 0.000 0.208 39 L C 2.260 179.173 176.870 0.071 0.000 1.085 39 L CA 1.133 55.960 54.840 -0.022 0.000 0.755 39 L CB -0.514 41.608 42.059 0.106 0.000 0.904 39 L HN 0.204 nan 8.230 nan 0.000 0.435 40 F N 0.937 120.895 119.950 0.013 0.000 2.095 40 F HA -0.270 4.257 4.527 0.000 0.000 0.298 40 F C 2.838 178.617 175.800 -0.035 0.000 1.104 40 F CA 1.765 59.789 58.000 0.041 0.000 1.232 40 F CB -0.170 38.842 39.000 0.020 0.000 0.987 40 F HN -0.116 nan 8.300 nan 0.000 0.475 41 R N 0.196 120.677 120.500 -0.032 0.000 2.092 41 R HA -0.093 4.248 4.340 0.000 0.000 0.231 41 R C 2.286 178.492 176.300 -0.156 0.000 1.119 41 R CA 1.180 57.209 56.100 -0.118 0.000 0.970 41 R CB -0.533 29.648 30.300 -0.198 0.000 0.864 41 R HN 0.365 nan 8.270 nan 0.000 0.440 42 A N -0.085 122.623 122.820 -0.186 0.000 1.898 42 A HA -0.146 4.174 4.320 0.000 0.000 0.216 42 A C 1.759 179.192 177.584 -0.252 0.000 1.181 42 A CA 1.016 52.911 52.037 -0.237 0.000 0.620 42 A CB -0.657 18.145 19.000 -0.330 0.000 0.819 42 A HN 0.437 nan 8.150 nan 0.000 0.442 43 Y N 0.964 121.160 120.300 -0.174 0.000 2.314 43 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 43 Y C 2.750 178.507 175.900 -0.239 0.000 1.129 43 Y CA 1.600 59.585 58.100 -0.192 0.000 1.201 43 Y CB -0.571 37.767 38.460 -0.203 0.000 0.999 43 Y HN 0.460 nan 8.280 nan 0.000 0.541 44 T N -0.973 113.467 114.554 -0.190 0.000 3.188 44 T HA 0.131 4.481 4.350 0.000 0.000 0.250 44 T C 0.623 175.239 174.700 -0.140 0.000 1.077 44 T CA -0.628 61.334 62.100 -0.230 0.000 0.967 44 T CB -0.522 68.086 68.868 -0.434 0.000 1.006 44 T HN 0.234 nan 8.240 nan 0.000 0.552 45 R N 1.177 121.611 120.500 -0.111 0.000 2.774 45 R HA 0.425 4.765 4.340 0.000 0.000 0.269 45 R C -0.111 176.138 176.300 -0.086 0.000 1.068 45 R CA -0.718 55.335 56.100 -0.079 0.000 1.180 45 R CB 0.075 30.332 30.300 -0.071 0.000 1.077 45 R HN 0.137 nan 8.270 nan 0.000 0.513 46 V N -1.084 118.787 119.914 -0.072 0.000 2.385 46 V HA 0.229 4.349 4.120 0.000 0.000 0.269 46 V C -1.990 174.029 176.094 -0.125 0.000 1.043 46 V CA -2.186 60.030 62.300 -0.140 0.000 0.906 46 V CB 1.088 32.820 31.823 -0.151 0.000 0.995 46 V HN 0.690 nan 8.190 nan 0.000 0.467 47 P HA -0.229 nan 4.420 nan 0.000 0.218 47 P C 1.395 178.458 177.300 -0.395 0.000 1.152 47 P CA 2.459 65.357 63.100 -0.337 0.000 0.857 47 P CB -0.235 31.148 31.700 -0.528 0.000 0.787 48 H N -2.697 116.031 119.070 -0.571 0.000 2.546 48 H HA 0.027 4.583 4.556 0.000 0.000 0.277 48 H C 0.435 175.723 175.328 -0.067 0.000 1.004 48 H CA -0.031 55.824 56.048 -0.322 0.000 1.231 48 H CB -0.420 29.212 29.762 -0.218 0.000 1.382 48 H HN -0.015 nan 8.280 nan 0.000 0.580 49 D N 2.196 122.670 120.400 0.122 0.000 2.551 49 D HA 0.000 4.640 4.640 0.000 0.000 0.223 49 D C 1.223 177.532 176.300 0.016 0.000 1.144 49 D CA -0.199 53.792 54.000 -0.014 0.000 1.025 49 D CB 0.721 41.536 40.800 0.026 0.000 1.085 49 D HN 0.408 nan 8.370 nan 0.000 0.506 50 V N 1.026 120.959 119.914 0.031 0.000 3.578 50 V HA 0.466 4.586 4.120 0.000 0.000 0.290 50 V C 1.137 177.246 176.094 0.025 0.000 1.376 50 V CA 0.033 62.364 62.300 0.050 0.000 1.083 50 V CB -0.181 31.704 31.823 0.103 0.000 0.911 50 V HN 0.326 nan 8.190 nan 0.000 0.433 51 G N 0.543 109.344 108.800 0.002 0.000 2.272 51 G HA2 0.426 4.386 3.960 0.000 0.000 0.247 51 G HA3 0.426 4.386 3.960 0.000 0.000 0.247 51 G C 1.179 176.079 174.900 0.000 0.000 1.272 51 G CA 0.613 45.712 45.100 -0.003 0.000 0.921 51 G HN 1.600 nan 8.290 nan 0.000 0.495 52 G N 1.736 110.539 108.800 0.005 0.000 2.234 52 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 52 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 52 G C 0.335 175.240 174.900 0.008 0.000 0.997 52 G CA 0.264 45.367 45.100 0.005 0.000 0.623 52 G HN 0.776 nan 8.290 nan 0.000 0.514 53 E N 1.177 121.384 120.200 0.012 0.000 2.384 53 E HA 0.503 4.853 4.350 0.000 0.000 0.266 53 E C 0.854 177.463 176.600 0.015 0.000 1.012 53 E CA 0.148 56.556 56.400 0.013 0.000 0.901 53 E CB 0.917 30.630 29.700 0.021 0.000 0.967 53 E HN 0.698 nan 8.360 nan 0.000 0.435 54 A N 3.620 126.446 122.820 0.010 0.000 2.477 54 A HA 0.153 4.473 4.320 0.000 0.000 0.246 54 A C -0.121 177.470 177.584 0.012 0.000 1.078 54 A CA 0.084 52.127 52.037 0.010 0.000 0.770 54 A CB 0.460 19.463 19.000 0.006 0.000 1.011 54 A HN 0.611 nan 8.150 nan 0.000 0.494 55 D N -0.099 120.308 120.400 0.011 0.000 2.615 55 D HA 0.456 5.097 4.640 0.000 0.000 0.267 55 D C -0.525 175.774 176.300 -0.001 0.000 1.236 55 D CA -0.021 53.985 54.000 0.009 0.000 0.839 55 D CB 2.174 42.985 40.800 0.019 0.000 1.380 55 D HN 0.660 nan 8.370 nan 0.000 0.433 56 V N -0.658 119.248 119.914 -0.013 0.000 3.134 56 V HA 0.804 4.924 4.120 0.000 0.000 0.313 56 V C -2.369 173.691 176.094 -0.056 0.000 1.069 56 V CA -1.226 61.057 62.300 -0.027 0.000 1.048 56 V CB 0.542 32.348 31.823 -0.028 0.000 1.119 56 V HN 0.437 nan 8.190 nan 0.000 0.461 57 P HA 0.651 nan 4.420 nan 0.000 0.282 57 P C -0.693 176.497 177.300 -0.184 0.000 1.249 57 P CA -0.300 62.722 63.100 -0.129 0.000 0.806 57 P CB 0.685 32.330 31.700 -0.092 0.000 0.984 58 I N -2.702 117.663 120.570 -0.341 0.000 2.894 58 I HA 0.489 4.659 4.170 0.000 0.000 0.302 58 I C -0.460 175.380 176.117 -0.461 0.000 1.188 58 I CA -1.301 59.800 61.300 -0.331 0.000 1.014 58 I CB 2.690 40.516 38.000 -0.291 0.000 1.242 58 I HN 0.188 nan 8.210 nan 0.000 0.430 59 E N 3.897 123.943 120.200 -0.257 0.000 1.932 59 E HA 0.177 4.527 4.350 0.000 0.000 0.275 59 E C -1.221 175.301 176.600 -0.131 0.000 1.159 59 E CA -0.540 55.750 56.400 -0.183 0.000 0.905 59 E CB 0.264 29.913 29.700 -0.085 0.000 1.059 59 E HN 0.490 nan 8.360 nan 0.000 0.400 60 Y N 3.384 123.650 120.300 -0.056 0.000 2.805 60 Y HA 0.003 4.554 4.550 0.000 0.000 0.337 60 Y C 0.615 176.468 175.900 -0.078 0.000 1.252 60 Y CA 0.562 58.585 58.100 -0.128 0.000 1.515 60 Y CB 0.134 38.521 38.460 -0.123 0.000 1.305 60 Y HN 0.570 nan 8.280 nan 0.000 0.600 61 H N -0.899 118.251 119.070 0.132 0.000 2.865 61 H HA 0.616 5.172 4.556 0.000 0.000 0.372 61 H C -0.999 174.337 175.328 0.013 0.000 1.173 61 H CA -1.216 54.860 56.048 0.046 0.000 1.147 61 H CB 1.108 30.880 29.762 0.018 0.000 1.805 61 H HN 0.413 nan 8.280 nan 0.000 0.553 62 E N 0.677 121.000 120.200 0.206 0.000 2.280 62 E HA 0.334 4.684 4.350 0.000 0.000 0.261 62 E C -0.711 176.006 176.600 0.195 0.000 1.088 62 E CA -0.791 55.676 56.400 0.111 0.000 0.915 62 E CB 1.819 31.541 29.700 0.038 0.000 1.141 62 E HN 0.616 nan 8.360 nan 0.000 0.433 63 K N 0.987 121.436 120.400 0.081 0.000 2.535 63 K HA 0.195 4.515 4.320 0.000 0.000 0.251 63 K C -0.923 175.672 176.600 -0.010 0.000 0.942 63 K CA -0.360 55.956 56.287 0.049 0.000 0.798 63 K CB 1.453 33.996 32.500 0.071 0.000 1.267 63 K HN 0.323 nan 8.250 nan 0.000 0.434 64 E N 1.962 122.151 120.200 -0.019 0.000 2.398 64 E HA -0.047 4.303 4.350 0.000 0.000 0.263 64 E C -0.551 176.014 176.600 -0.060 0.000 1.046 64 E CA 0.038 56.416 56.400 -0.037 0.000 0.908 64 E CB 0.964 30.647 29.700 -0.028 0.000 0.963 64 E HN 0.432 nan 8.360 nan 0.000 0.431 65 E N 2.545 122.693 120.200 -0.086 0.000 2.289 65 E HA -0.006 4.344 4.350 0.000 0.000 0.278 65 E C -0.497 176.007 176.600 -0.160 0.000 1.032 65 E CA -0.409 55.906 56.400 -0.142 0.000 0.854 65 E CB 0.676 30.282 29.700 -0.156 0.000 1.046 65 E HN 0.296 nan 8.360 nan 0.000 0.409 66 E N 4.152 124.194 120.200 -0.264 0.000 2.343 66 E HA 0.054 4.404 4.350 0.000 0.000 0.269 66 E C 1.286 177.751 176.600 -0.224 0.000 1.047 66 E CA -0.121 56.134 56.400 -0.241 0.000 0.874 66 E CB 1.143 30.568 29.700 -0.458 0.000 1.033 66 E HN 0.649 nan 8.360 nan 0.000 0.409 67 I N 1.555 122.127 120.570 0.003 0.000 2.163 67 I HA -0.274 3.896 4.170 0.000 0.000 0.243 67 I C 2.441 178.664 176.117 0.176 0.000 1.085 67 I CA 1.289 62.641 61.300 0.086 0.000 1.347 67 I CB -0.384 37.721 38.000 0.174 0.000 1.044 67 I HN 0.704 nan 8.210 nan 0.000 0.408 68 W N 2.135 123.599 121.300 0.274 0.000 2.392 68 W HA -0.135 4.525 4.660 0.000 0.000 0.279 68 W C 1.632 178.146 176.519 -0.009 0.000 1.225 68 W CA 0.815 58.274 57.345 0.191 0.000 1.233 68 W CB -0.909 28.535 29.460 -0.027 0.000 1.122 68 W HN 0.240 nan 8.180 nan 0.000 0.561 69 E N 1.198 120.858 120.200 -0.899 0.000 2.072 69 E HA -0.166 4.184 4.350 0.000 0.000 0.190 69 E C 2.458 178.560 176.600 -0.829 0.000 0.982 69 E CA 1.205 56.849 56.400 -1.260 0.000 0.803 69 E CB -0.481 28.390 29.700 -1.381 0.000 0.755 69 E HN 0.231 nan 8.360 nan 0.000 0.453 70 L N 1.455 122.405 121.223 -0.456 0.000 2.046 70 L HA -0.196 4.144 4.340 0.000 0.000 0.208 70 L C 1.855 178.697 176.870 -0.046 0.000 1.077 70 L CA 1.175 55.885 54.840 -0.216 0.000 0.747 70 L CB -0.165 41.821 42.059 -0.121 0.000 0.896 70 L HN 0.148 nan 8.230 nan 0.000 0.432 71 N N -0.677 118.028 118.700 0.009 0.000 2.188 71 N HA -0.143 4.597 4.740 0.000 0.000 0.184 71 N C 1.685 177.274 175.510 0.132 0.000 1.018 71 N CA 1.815 54.928 53.050 0.104 0.000 0.858 71 N CB -0.373 38.229 38.487 0.192 0.000 0.989 71 N HN 0.335 nan 8.380 nan 0.000 0.426 72 T N 0.843 115.468 114.554 0.118 0.000 2.777 72 T HA -0.085 4.265 4.350 0.000 0.000 0.266 72 T C 1.621 176.460 174.700 0.231 0.000 1.040 72 T CA 0.597 62.821 62.100 0.206 0.000 1.141 72 T CB -0.367 68.658 68.868 0.262 0.000 0.868 72 T HN 0.174 nan 8.240 nan 0.000 0.444 73 F N 2.382 122.276 119.950 -0.094 0.000 2.095 73 F HA -0.030 4.497 4.527 0.000 0.000 0.298 73 F C 2.452 178.338 175.800 0.144 0.000 1.104 73 F CA 1.066 59.062 58.000 -0.006 0.000 1.232 73 F CB -0.825 38.062 39.000 -0.189 0.000 0.987 73 F HN 0.139 nan 8.300 nan 0.000 0.475 74 A N -0.728 122.119 122.820 0.045 0.000 1.933 74 A HA -0.170 4.150 4.320 0.000 0.000 0.218 74 A C 2.212 179.825 177.584 0.048 0.000 1.175 74 A CA 2.246 54.279 52.037 -0.007 0.000 0.628 74 A CB -1.448 17.603 19.000 0.085 0.000 0.814 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 T N -0.867 113.753 114.554 0.111 0.000 2.746 75 T HA -0.179 4.171 4.350 0.000 0.000 0.267 75 T C 1.915 176.728 174.700 0.188 0.000 1.039 75 T CA 1.632 63.812 62.100 0.134 0.000 1.142 75 T CB -0.603 68.355 68.868 0.150 0.000 0.866 75 T HN 0.589 nan 8.240 nan 0.000 0.444 76 C N 1.441 120.912 119.300 0.284 0.000 2.429 76 C HA -0.005 4.455 4.460 0.000 0.000 0.277 76 C C 2.817 178.033 174.990 0.376 0.000 1.262 76 C CA 0.346 59.650 59.018 0.477 0.000 1.733 76 C CB -0.826 27.308 27.740 0.657 0.000 2.010 76 C HN 0.527 nan 8.230 nan 0.000 0.483 77 E N -0.258 120.005 120.200 0.104 0.000 2.152 77 E HA -0.136 4.215 4.350 0.000 0.000 0.192 77 E C 2.161 178.889 176.600 0.212 0.000 0.983 77 E CA 1.004 57.432 56.400 0.046 0.000 0.818 77 E CB -0.441 29.116 29.700 -0.239 0.000 0.758 77 E HN 0.669 nan 8.360 nan 0.000 0.467 78 C N 0.651 120.085 119.300 0.224 0.000 2.440 78 C HA -0.021 4.440 4.460 0.000 0.000 0.278 78 C C 2.809 177.920 174.990 0.201 0.000 1.295 78 C CA 0.194 59.390 59.018 0.296 0.000 1.738 78 C CB -1.046 26.805 27.740 0.185 0.000 1.987 78 C HN 0.362 nan 8.230 nan 0.000 0.492 79 L N 0.893 122.218 121.223 0.171 0.000 2.083 79 L HA -0.161 4.179 4.340 0.000 0.000 0.209 79 L C 2.842 179.853 176.870 0.236 0.000 1.083 79 L CA 1.654 56.523 54.840 0.049 0.000 0.752 79 L CB -0.669 41.294 42.059 -0.161 0.000 0.899 79 L HN 0.349 nan 8.230 nan 0.000 0.433 80 A N -0.739 122.379 122.820 0.497 0.000 1.897 80 A HA -0.245 4.076 4.320 0.000 0.000 0.215 80 A C 2.011 179.798 177.584 0.339 0.000 1.181 80 A CA 1.067 53.385 52.037 0.469 0.000 0.620 80 A CB -0.971 18.201 19.000 0.286 0.000 0.821 80 A HN 0.609 nan 8.150 nan 0.000 0.443 81 W N 1.359 122.715 121.300 0.093 0.000 2.318 81 W HA -0.160 4.500 4.660 0.000 0.000 0.313 81 W C 1.244 177.783 176.519 0.033 0.000 1.221 81 W CA 1.899 59.272 57.345 0.046 0.000 1.266 81 W CB -0.270 29.205 29.460 0.025 0.000 1.150 81 W HN 0.155 nan 8.180 nan 0.000 0.496 82 R N 0.249 120.800 120.500 0.085 0.000 2.363 82 R HA 0.205 4.545 4.340 0.000 0.000 0.236 82 R C 1.457 177.740 176.300 -0.029 0.000 0.966 82 R CA 0.496 56.531 56.100 -0.108 0.000 1.100 82 R CB -1.158 28.990 30.300 -0.254 0.000 1.125 82 R HN 0.300 nan 8.270 nan 0.000 0.514 83 G N 0.282 109.132 108.800 0.082 0.000 2.179 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 83 G C 0.825 175.778 174.900 0.089 0.000 1.010 83 G CA 0.444 45.603 45.100 0.099 0.000 0.736 83 G HN 0.272 nan 8.290 nan 0.000 0.513 84 V N -1.240 118.695 119.914 0.034 0.000 2.719 84 V HA 0.267 4.388 4.120 0.000 0.000 0.252 84 V C 1.137 177.336 176.094 0.175 0.000 1.065 84 V CA 2.290 64.565 62.300 -0.042 0.000 1.086 84 V CB -0.656 30.947 31.823 -0.366 0.000 0.700 84 V HN 1.062 nan 8.190 nan 0.000 0.467 85 W N -1.373 119.962 121.300 0.059 0.000 2.982 85 W HA 0.574 5.234 4.660 0.000 0.000 0.344 85 W C -0.677 175.866 176.519 0.040 0.000 1.215 85 W CA -1.041 56.336 57.345 0.053 0.000 1.182 85 W CB -0.026 29.461 29.460 0.045 0.000 1.437 85 W HN -0.084 nan 8.180 nan 0.000 0.570 86 T N -1.878 112.767 114.554 0.152 0.000 2.952 86 T HA 0.619 4.969 4.350 0.000 0.000 0.286 86 T C 1.023 175.550 174.700 -0.288 0.000 1.024 86 T CA 0.046 62.133 62.100 -0.022 0.000 1.029 86 T CB 1.710 70.578 68.868 0.001 0.000 1.094 86 T HN 1.218 nan 8.240 nan 0.000 0.515 87 A N 0.454 123.119 122.820 -0.258 0.000 1.978 87 A HA -0.089 4.231 4.320 0.000 0.000 0.220 87 A C 2.246 179.629 177.584 -0.335 0.000 1.170 87 A CA 1.296 53.119 52.037 -0.356 0.000 0.636 87 A CB -0.875 18.014 19.000 -0.185 0.000 0.810 87 A HN 0.851 nan 8.150 nan 0.000 0.448 88 E N 0.059 120.138 120.200 -0.202 0.000 2.106 88 E HA -0.154 4.196 4.350 0.000 0.000 0.192 88 E C 1.927 178.422 176.600 -0.175 0.000 0.984 88 E CA 1.246 57.554 56.400 -0.153 0.000 0.806 88 E CB -0.287 29.366 29.700 -0.079 0.000 0.750 88 E HN 0.791 nan 8.360 nan 0.000 0.458 89 E N 0.236 120.332 120.200 -0.173 0.000 2.106 89 E HA -0.159 4.191 4.350 0.000 0.000 0.192 89 E C 2.213 178.677 176.600 -0.228 0.000 0.984 89 E CA 0.632 56.969 56.400 -0.105 0.000 0.806 89 E CB -0.077 29.652 29.700 0.048 0.000 0.750 89 E HN 0.080 nan 8.360 nan 0.000 0.458 90 R N 1.332 121.466 120.500 -0.611 0.000 2.070 90 R HA -0.126 4.214 4.340 0.000 0.000 0.233 90 R C 2.292 178.287 176.300 -0.509 0.000 1.137 90 R CA 1.384 56.930 56.100 -0.924 0.000 0.945 90 R CB 0.003 29.345 30.300 -1.596 0.000 0.845 90 R HN 0.031 nan 8.270 nan 0.000 0.430 91 R N 0.035 120.277 120.500 -0.430 0.000 2.091 91 R HA -0.158 4.182 4.340 0.000 0.000 0.238 91 R C 2.548 178.717 176.300 -0.218 0.000 1.136 91 R CA 1.511 57.435 56.100 -0.292 0.000 0.959 91 R CB -0.525 29.666 30.300 -0.182 0.000 0.856 91 R HN 0.230 nan 8.270 nan 0.000 0.437 92 R N 1.927 122.314 120.500 -0.188 0.000 2.081 92 R HA -0.140 4.200 4.340 0.000 0.000 0.235 92 R C 1.674 177.883 176.300 -0.152 0.000 1.131 92 R CA 1.757 57.754 56.100 -0.173 0.000 0.960 92 R CB -0.053 30.178 30.300 -0.116 0.000 0.856 92 R HN 0.217 nan 8.270 nan 0.000 0.436 93 K N 0.061 120.399 120.400 -0.103 0.000 2.062 93 K HA -0.130 4.190 4.320 0.000 0.000 0.205 93 K C 2.256 178.828 176.600 -0.047 0.000 1.051 93 K CA 1.313 57.578 56.287 -0.035 0.000 0.941 93 K CB -0.138 32.405 32.500 0.072 0.000 0.719 93 K HN 0.285 nan 8.250 nan 0.000 0.440 94 Q N 0.691 120.427 119.800 -0.106 0.000 2.096 94 Q HA -0.064 4.276 4.340 0.000 0.000 0.197 94 Q C 1.087 177.050 176.000 -0.061 0.000 0.964 94 Q CA 1.131 56.868 55.803 -0.111 0.000 0.838 94 Q CB 0.305 28.862 28.738 -0.302 0.000 0.906 94 Q HN 0.255 nan 8.270 nan 0.000 0.444 95 N N -1.248 117.384 118.700 -0.114 0.000 2.254 95 N HA 0.077 4.817 4.740 0.000 0.000 0.190 95 N C 0.693 175.978 175.510 -0.375 0.000 1.107 95 N CA 0.326 53.332 53.050 -0.073 0.000 0.869 95 N CB 0.705 39.205 38.487 0.022 0.000 0.983 95 N HN 0.245 nan 8.380 nan 0.000 0.487 96 C N -0.522 118.577 119.300 -0.335 0.000 2.646 96 C HA 0.190 4.650 4.460 0.000 0.000 0.428 96 C C 1.884 176.748 174.990 -0.210 0.000 1.492 96 C CA -0.213 58.574 59.018 -0.385 0.000 2.538 96 C CB -0.205 27.254 27.740 -0.467 0.000 2.609 96 C HN 0.177 nan 8.230 nan 0.000 0.594 97 D N 2.405 122.719 120.400 -0.144 0.000 2.228 97 D HA -0.138 4.502 4.640 0.000 0.000 0.203 97 D C 2.086 178.363 176.300 -0.037 0.000 0.988 97 D CA 1.687 55.641 54.000 -0.077 0.000 0.864 97 D CB -0.394 40.379 40.800 -0.044 0.000 0.928 97 D HN 0.507 nan 8.370 nan 0.000 0.469 98 V N -2.599 117.305 119.914 -0.017 0.000 2.867 98 V HA 0.148 4.268 4.120 0.000 0.000 0.260 98 V C 1.189 177.307 176.094 0.039 0.000 1.099 98 V CA 0.777 63.098 62.300 0.036 0.000 1.122 98 V CB -1.310 30.569 31.823 0.092 0.000 0.708 98 V HN 0.266 nan 8.190 nan 0.000 0.490 99 G N -0.248 108.553 108.800 0.002 0.000 2.733 99 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 99 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 99 G C -0.100 174.843 174.900 0.071 0.000 1.373 99 G CA 0.367 45.474 45.100 0.012 0.000 0.838 99 G HN 0.645 nan 8.290 nan 0.000 0.588 100 Q N -0.119 119.719 119.800 0.062 0.000 2.062 100 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 100 Q C 2.814 178.904 176.000 0.150 0.000 0.996 100 Q CA 3.688 59.560 55.803 0.114 0.000 0.859 100 Q CB -0.770 28.016 28.738 0.080 0.000 0.920 100 Q HN 0.898 nan 8.270 nan 0.000 0.415 101 T N -0.380 114.237 114.554 0.105 0.000 2.622 101 T HA -0.142 4.208 4.350 0.000 0.000 0.266 101 T C 1.791 176.552 174.700 0.102 0.000 1.047 101 T CA 1.755 63.910 62.100 0.092 0.000 1.159 101 T CB -0.577 68.331 68.868 0.066 0.000 0.863 101 T HN 0.143 nan 8.240 nan 0.000 0.422 102 V N 0.407 120.386 119.914 0.108 0.000 2.407 102 V HA -0.153 3.967 4.120 0.000 0.000 0.248 102 V C 2.053 178.234 176.094 0.144 0.000 1.055 102 V CA 1.478 63.844 62.300 0.111 0.000 1.049 102 V CB -0.761 31.125 31.823 0.104 0.000 0.662 102 V HN 0.489 nan 8.190 nan 0.000 0.455 103 Y N 0.287 120.616 120.300 0.049 0.000 2.193 103 Y HA -0.210 4.340 4.550 0.000 0.000 0.285 103 Y C 2.005 177.951 175.900 0.075 0.000 1.166 103 Y CA 1.761 59.895 58.100 0.056 0.000 1.181 103 Y CB -0.002 38.483 38.460 0.042 0.000 0.976 103 Y HN 0.185 nan 8.280 nan 0.000 0.520 104 L N -2.029 119.190 121.223 -0.005 0.000 2.609 104 L HA 0.232 4.572 4.340 0.000 0.000 0.230 104 L C 2.351 179.217 176.870 -0.006 0.000 1.087 104 L CA 0.580 55.379 54.840 -0.069 0.000 0.874 104 L CB -0.198 41.872 42.059 0.018 0.000 1.114 104 L HN 0.210 nan 8.230 nan 0.000 0.488 105 G N -0.292 108.528 108.800 0.034 0.000 2.453 105 G HA2 0.037 3.997 3.960 0.000 0.000 0.215 105 G HA3 0.037 3.997 3.960 0.000 0.000 0.215 105 G C 0.894 175.824 174.900 0.051 0.000 1.147 105 G CA 0.089 45.215 45.100 0.044 0.000 0.802 105 G HN -0.056 nan 8.290 nan 0.000 0.535 106 M N 0.499 120.135 119.600 0.059 0.000 2.471 106 M HA 0.394 4.874 4.480 0.000 0.000 0.309 106 M C -2.476 173.887 176.300 0.106 0.000 1.186 106 M CA -2.428 52.924 55.300 0.087 0.000 1.008 106 M CB 1.132 33.793 32.600 0.102 0.000 1.551 106 M HN -0.210 nan 8.290 nan 0.000 0.477 107 P HA 0.066 nan 4.420 nan 0.000 0.272 107 P C 0.344 177.810 177.300 0.276 0.000 1.223 107 P CA -0.108 63.126 63.100 0.224 0.000 0.784 107 P CB 0.451 32.332 31.700 0.302 0.000 0.923 108 Y N 2.288 122.648 120.300 0.101 0.000 1.993 108 Y HA -0.350 4.200 4.550 0.000 0.000 0.267 108 Y C 1.729 177.766 175.900 0.228 0.000 1.155 108 Y CA 1.926 60.073 58.100 0.078 0.000 1.105 108 Y CB -1.026 37.381 38.460 -0.089 0.000 0.960 108 Y HN 0.321 nan 8.280 nan 0.000 0.486 109 Y N 0.557 121.047 120.300 0.317 0.000 2.574 109 Y HA 0.008 4.558 4.550 0.000 0.000 0.294 109 Y C 2.495 178.689 175.900 0.490 0.000 1.142 109 Y CA 0.820 59.019 58.100 0.165 0.000 1.314 109 Y CB -0.910 37.457 38.460 -0.154 0.000 0.991 109 Y HN 0.316 nan 8.280 nan 0.000 0.555 110 G N -0.346 108.837 108.800 0.638 0.000 2.408 110 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 110 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 110 G C 1.845 176.964 174.900 0.365 0.000 1.150 110 G CA 0.446 45.843 45.100 0.495 0.000 0.776 110 G HN 0.290 nan 8.290 nan 0.000 0.542 111 R N -1.001 119.694 120.500 0.325 0.000 2.090 111 R HA -0.041 4.299 4.340 0.000 0.000 0.228 111 R C 2.345 178.815 176.300 0.284 0.000 1.110 111 R CA 1.030 57.274 56.100 0.240 0.000 0.973 111 R CB -0.277 30.122 30.300 0.165 0.000 0.869 111 R HN 0.456 nan 8.270 nan 0.000 0.440 112 W N 0.804 122.185 121.300 0.136 0.000 2.355 112 W HA -0.155 4.505 4.660 0.000 0.000 0.309 112 W C 2.033 178.723 176.519 0.284 0.000 1.206 112 W CA 0.653 58.119 57.345 0.202 0.000 1.284 112 W CB -0.768 28.870 29.460 0.297 0.000 1.145 112 W HN 0.064 nan 8.180 nan 0.000 0.502 113 L N 0.068 121.637 121.223 0.576 0.000 2.017 113 L HA -0.136 4.204 4.340 0.000 0.000 0.208 113 L C 2.128 179.158 176.870 0.267 0.000 1.073 113 L CA 1.864 56.952 54.840 0.414 0.000 0.745 113 L CB -1.230 41.072 42.059 0.404 0.000 0.894 113 L HN -0.007 nan 8.230 nan 0.000 0.432 114 L N -1.055 120.306 121.223 0.229 0.000 2.042 114 L HA -0.229 4.111 4.340 0.000 0.000 0.210 114 L C 2.285 179.250 176.870 0.159 0.000 1.076 114 L CA 1.834 56.767 54.840 0.156 0.000 0.749 114 L CB -0.946 41.194 42.059 0.135 0.000 0.893 114 L HN 0.303 nan 8.230 nan 0.000 0.432 115 T N -0.444 114.232 114.554 0.203 0.000 2.904 115 T HA -0.072 4.278 4.350 0.000 0.000 0.267 115 T C 1.985 176.837 174.700 0.254 0.000 1.059 115 T CA 1.020 63.256 62.100 0.226 0.000 1.137 115 T CB -0.113 68.891 68.868 0.226 0.000 0.879 115 T HN 0.433 nan 8.240 nan 0.000 0.467 116 A N 1.568 124.548 122.820 0.266 0.000 1.902 116 A HA 0.169 4.490 4.320 0.000 0.000 0.217 116 A C 2.635 180.208 177.584 -0.019 0.000 1.181 116 A CA 1.726 53.827 52.037 0.106 0.000 0.623 116 A CB -1.055 18.068 19.000 0.204 0.000 0.818 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 A N -0.409 122.445 122.820 0.055 0.000 1.930 117 A HA -0.116 4.204 4.320 0.000 0.000 0.217 117 A C 2.168 179.760 177.584 0.013 0.000 1.175 117 A CA 1.992 54.047 52.037 0.029 0.000 0.627 117 A CB -0.413 18.621 19.000 0.056 0.000 0.815 117 A HN 0.463 nan 8.150 nan 0.000 0.443 118 R N -0.300 120.224 120.500 0.040 0.000 2.081 118 R HA -0.088 4.252 4.340 0.000 0.000 0.235 118 R C 1.771 178.077 176.300 0.010 0.000 1.131 118 R CA 1.736 57.859 56.100 0.040 0.000 0.960 118 R CB -0.725 29.623 30.300 0.080 0.000 0.856 118 R HN 0.446 nan 8.270 nan 0.000 0.436 119 I N 0.233 120.779 120.570 -0.041 0.000 2.394 119 I HA -0.163 4.007 4.170 0.000 0.000 0.251 119 I C 1.599 177.686 176.117 -0.050 0.000 1.136 119 I CA 1.299 62.544 61.300 -0.092 0.000 1.425 119 I CB -0.082 37.665 38.000 -0.422 0.000 1.079 119 I HN 0.227 nan 8.210 nan 0.000 0.425 120 L N -1.031 120.157 121.223 -0.058 0.000 2.083 120 L HA -0.203 4.137 4.340 0.000 0.000 0.209 120 L C 2.445 179.340 176.870 0.041 0.000 1.083 120 L CA 1.049 55.919 54.840 0.051 0.000 0.752 120 L CB -0.826 41.233 42.059 0.001 0.000 0.899 120 L HN 0.118 nan 8.230 nan 0.000 0.433 121 V N -0.733 119.176 119.914 -0.009 0.000 2.379 121 V HA -0.189 3.931 4.120 0.000 0.000 0.243 121 V C 2.067 178.126 176.094 -0.058 0.000 1.035 121 V CA 1.519 63.797 62.300 -0.037 0.000 1.035 121 V CB -0.406 31.393 31.823 -0.040 0.000 0.673 121 V HN 0.368 nan 8.190 nan 0.000 0.457 122 D N 0.354 120.730 120.400 -0.040 0.000 2.178 122 D HA -0.142 4.498 4.640 0.000 0.000 0.201 122 D C 1.903 178.146 176.300 -0.095 0.000 0.980 122 D CA 1.198 55.170 54.000 -0.047 0.000 0.842 122 D CB -0.088 40.708 40.800 -0.008 0.000 0.948 122 D HN 0.387 nan 8.370 nan 0.000 0.472 123 K N 0.337 120.655 120.400 -0.137 0.000 2.437 123 K HA 0.084 4.404 4.320 0.000 0.000 0.198 123 K C -0.035 176.229 176.600 -0.561 0.000 1.024 123 K CA -0.044 56.052 56.287 -0.317 0.000 1.148 123 K CB 0.377 32.701 32.500 -0.293 0.000 0.860 123 K HN 0.065 nan 8.250 nan 0.000 0.515 124 Q N -1.034 118.573 119.800 -0.322 0.000 2.475 124 Q HA -0.219 4.121 4.340 0.000 0.000 0.280 124 Q C 0.053 175.877 176.000 -0.293 0.000 1.234 124 Q CA 0.337 55.979 55.803 -0.268 0.000 0.873 124 Q CB -1.613 26.984 28.738 -0.235 0.000 1.256 124 Q HN 0.298 nan 8.270 nan 0.000 0.475 125 F N -0.594 119.316 119.950 -0.066 0.000 2.512 125 F HA 0.089 4.616 4.527 0.000 0.000 0.296 125 F C 1.375 177.138 175.800 -0.062 0.000 1.110 125 F CA 0.844 58.803 58.000 -0.068 0.000 1.446 125 F CB 0.700 39.647 39.000 -0.088 0.000 1.092 125 F HN 0.184 nan 8.300 nan 0.000 0.554 126 V N -3.018 116.943 119.914 0.080 0.000 3.087 126 V HA 0.646 4.766 4.120 0.000 0.000 0.306 126 V C -0.223 175.856 176.094 -0.025 0.000 1.187 126 V CA -0.812 61.503 62.300 0.024 0.000 0.999 126 V CB 1.231 33.066 31.823 0.020 0.000 1.049 126 V HN 0.045 nan 8.190 nan 0.000 0.431 127 T N 1.080 115.610 114.554 -0.040 0.000 2.849 127 T HA 0.448 4.799 4.350 0.000 0.000 0.284 127 T C 0.886 175.523 174.700 -0.106 0.000 1.004 127 T CA 0.146 62.204 62.100 -0.069 0.000 1.021 127 T CB 1.402 70.233 68.868 -0.062 0.000 1.013 127 T HN 1.084 nan 8.240 nan 0.000 0.527 128 L N 1.477 122.606 121.223 -0.158 0.000 2.131 128 L HA 0.019 4.359 4.340 0.000 0.000 0.210 128 L C 2.550 179.185 176.870 -0.391 0.000 1.092 128 L CA 1.967 56.627 54.840 -0.299 0.000 0.759 128 L CB -1.457 40.396 42.059 -0.344 0.000 0.903 128 L HN 0.965 nan 8.230 nan 0.000 0.435 129 T N -0.609 113.814 114.554 -0.218 0.000 2.746 129 T HA -0.185 4.165 4.350 0.000 0.000 0.267 129 T C 1.690 176.360 174.700 -0.050 0.000 1.039 129 T CA 1.750 63.781 62.100 -0.115 0.000 1.142 129 T CB -0.185 68.651 68.868 -0.053 0.000 0.866 129 T HN 0.471 nan 8.240 nan 0.000 0.444 130 E N 0.431 120.601 120.200 -0.050 0.000 2.110 130 E HA -0.094 4.256 4.350 0.000 0.000 0.193 130 E C 2.132 178.732 176.600 -0.000 0.000 0.988 130 E CA 0.736 57.127 56.400 -0.016 0.000 0.804 130 E CB -0.212 29.478 29.700 -0.015 0.000 0.745 130 E HN 0.229 nan 8.360 nan 0.000 0.458 131 L N 0.569 121.777 121.223 -0.024 0.000 2.027 131 L HA -0.164 4.176 4.340 0.000 0.000 0.206 131 L C 1.950 178.888 176.870 0.112 0.000 1.074 131 L CA 1.969 56.821 54.840 0.020 0.000 0.745 131 L CB -0.561 41.495 42.059 -0.005 0.000 0.898 131 L HN 0.164 nan 8.230 nan 0.000 0.433 132 H N -0.828 118.241 119.070 -0.003 0.000 2.321 132 H HA -0.125 4.432 4.556 0.000 0.000 0.300 132 H C 1.838 177.163 175.328 -0.005 0.000 1.087 132 H CA 1.075 57.120 56.048 -0.005 0.000 1.319 132 H CB 0.097 29.856 29.762 -0.005 0.000 1.379 132 H HN 0.420 nan 8.280 nan 0.000 0.501 133 N N 0.892 119.668 118.700 0.126 0.000 2.120 133 N HA -0.140 4.600 4.740 0.000 0.000 0.188 133 N C 1.912 177.448 175.510 0.044 0.000 1.024 133 N CA 0.968 54.056 53.050 0.064 0.000 0.852 133 N CB -0.212 38.300 38.487 0.041 0.000 1.003 133 N HN 0.214 nan 8.380 nan 0.000 0.424 134 K N 1.405 121.831 120.400 0.043 0.000 2.097 134 K HA 0.066 4.386 4.320 0.000 0.000 0.206 134 K C 1.856 178.472 176.600 0.026 0.000 1.049 134 K CA 0.857 57.162 56.287 0.030 0.000 0.933 134 K CB -0.387 32.130 32.500 0.028 0.000 0.717 134 K HN 0.176 nan 8.250 nan 0.000 0.442 135 I N -0.235 120.355 120.570 0.034 0.000 2.315 135 I HA -0.225 3.946 4.170 0.000 0.000 0.248 135 I C 1.974 178.091 176.117 -0.001 0.000 1.117 135 I CA 0.708 62.016 61.300 0.013 0.000 1.404 135 I CB -0.125 37.883 38.000 0.013 0.000 1.071 135 I HN -0.052 nan 8.210 nan 0.000 0.419 136 V N 0.639 120.557 119.914 0.006 0.000 2.307 136 V HA -0.260 3.860 4.120 0.000 0.000 0.245 136 V C 2.599 178.693 176.094 0.000 0.000 1.045 136 V CA 1.895 64.193 62.300 -0.002 0.000 1.024 136 V CB -0.617 31.209 31.823 0.004 0.000 0.651 136 V HN 0.464 nan 8.190 nan 0.000 0.449 137 E N -0.244 119.960 120.200 0.008 0.000 2.077 137 E HA -0.229 4.121 4.350 0.000 0.000 0.193 137 E C 2.253 178.856 176.600 0.006 0.000 0.989 137 E CA 1.452 57.857 56.400 0.008 0.000 0.800 137 E CB -0.150 29.557 29.700 0.012 0.000 0.746 137 E HN 0.358 nan 8.360 nan 0.000 0.452 138 M N 0.303 119.906 119.600 0.006 0.000 2.086 138 M HA -0.137 4.343 4.480 0.000 0.000 0.261 138 M C 2.358 178.655 176.300 -0.004 0.000 1.067 138 M CA 1.398 56.701 55.300 0.004 0.000 1.116 138 M CB -0.933 31.667 32.600 0.001 0.000 1.348 138 M HN 0.074 nan 8.290 nan 0.000 0.407 139 R N 0.077 120.569 120.500 -0.013 0.000 2.083 139 R HA -0.179 4.161 4.340 0.000 0.000 0.237 139 R C 2.057 178.351 176.300 -0.012 0.000 1.137 139 R CA 1.665 57.753 56.100 -0.020 0.000 0.951 139 R CB -0.328 29.957 30.300 -0.025 0.000 0.851 139 R HN 0.558 nan 8.270 nan 0.000 0.434 140 E N -0.087 120.109 120.200 -0.006 0.000 2.106 140 E HA -0.173 4.177 4.350 0.000 0.000 0.192 140 E C 2.086 178.686 176.600 0.001 0.000 0.984 140 E CA 0.539 56.938 56.400 -0.003 0.000 0.806 140 E CB -0.108 29.592 29.700 -0.001 0.000 0.750 140 E HN 0.242 nan 8.360 nan 0.000 0.458 141 R N 0.982 121.485 120.500 0.005 0.000 2.094 141 R HA -0.172 4.168 4.340 0.000 0.000 0.239 141 R C 2.333 178.640 176.300 0.012 0.000 1.137 141 R CA 1.638 57.744 56.100 0.010 0.000 0.943 141 R CB -0.272 30.037 30.300 0.016 0.000 0.850 141 R HN 0.048 nan 8.270 nan 0.000 0.433 142 V N 0.857 120.777 119.914 0.009 0.000 2.295 142 V HA -0.230 3.890 4.120 0.000 0.000 0.246 142 V C 2.501 178.599 176.094 0.006 0.000 1.049 142 V CA 1.909 64.215 62.300 0.010 0.000 1.024 142 V CB -0.878 30.945 31.823 0.001 0.000 0.648 142 V HN 0.535 nan 8.190 nan 0.000 0.447 143 A N 0.924 123.744 122.820 -0.000 0.000 1.940 143 A HA -0.222 4.098 4.320 0.000 0.000 0.219 143 A C 2.496 180.082 177.584 0.002 0.000 1.176 143 A CA 2.332 54.369 52.037 -0.001 0.000 0.631 143 A CB -0.767 18.230 19.000 -0.005 0.000 0.814 143 A HN 0.710 nan 8.150 nan 0.000 0.446 144 S N -1.928 113.774 115.700 0.004 0.000 2.515 144 S HA 0.317 4.787 4.470 0.000 0.000 0.231 144 S C 1.505 176.109 174.600 0.007 0.000 0.987 144 S CA 1.237 59.440 58.200 0.005 0.000 0.936 144 S CB -0.365 62.838 63.200 0.005 0.000 0.766 144 S HN 1.996 nan 8.310 nan 0.000 0.528 145 G N 0.897 109.702 108.800 0.009 0.000 2.175 145 G HA2 -0.335 3.625 3.960 0.000 0.000 0.244 145 G HA3 -0.335 3.625 3.960 0.000 0.000 0.244 145 G C 0.598 175.506 174.900 0.014 0.000 0.982 145 G CA 0.439 45.546 45.100 0.011 0.000 0.641 145 G HN 0.566 nan 8.290 nan 0.000 0.527 146 Q N 0.200 120.008 119.800 0.014 0.000 2.291 146 Q HA 0.352 4.692 4.340 0.000 0.000 0.205 146 Q C 1.462 177.474 176.000 0.020 0.000 0.970 146 Q CA 1.860 57.672 55.803 0.015 0.000 0.876 146 Q CB -0.157 28.590 28.738 0.014 0.000 0.935 146 Q HN 2.044 nan 8.270 nan 0.000 0.455 147 G N -0.234 108.581 108.800 0.026 0.000 2.541 147 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 147 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 147 G C -1.443 173.488 174.900 0.050 0.000 1.286 147 G CA -0.379 44.742 45.100 0.036 0.000 0.894 147 G HN 0.186 nan 8.290 nan 0.000 0.575 148 L N 2.163 123.432 121.223 0.077 0.000 2.563 148 L HA 0.534 4.874 4.340 0.000 0.000 0.259 148 L C 1.340 178.304 176.870 0.157 0.000 1.034 148 L CA 0.768 55.680 54.840 0.120 0.000 0.899 148 L CB 0.344 42.487 42.059 0.139 0.000 1.159 148 L HN 2.599 nan 8.230 nan 0.000 0.456 149 G N 3.722 112.576 108.800 0.091 0.000 2.632 149 G HA2 -0.376 3.585 3.960 0.000 0.000 0.322 149 G HA3 -0.376 3.585 3.960 0.000 0.000 0.322 149 G C 0.648 175.520 174.900 -0.047 0.000 1.326 149 G CA 0.862 45.976 45.100 0.023 0.000 0.986 149 G HN 0.891 nan 8.290 nan 0.000 0.541 150 E N -0.096 119.978 120.200 -0.210 0.000 2.489 150 E HA 0.136 4.487 4.350 0.000 0.000 0.193 150 E C 1.861 178.332 176.600 -0.216 0.000 1.057 150 E CA 0.888 57.151 56.400 -0.228 0.000 0.866 150 E CB -0.067 29.460 29.700 -0.288 0.000 0.916 150 E HN 0.692 nan 8.360 nan 0.000 0.500 151 Y N 0.954 121.277 120.300 0.038 0.000 2.243 151 Y HA 0.167 4.717 4.550 0.000 0.000 0.293 151 Y C 0.944 176.863 175.900 0.031 0.000 1.124 151 Y CA 0.361 58.487 58.100 0.044 0.000 1.159 151 Y CB 0.259 38.749 38.460 0.051 0.000 1.008 151 Y HN 0.091 nan 8.280 nan 0.000 0.527 152 L N 1.912 123.240 121.223 0.175 0.000 2.476 152 L HA 0.535 4.875 4.340 0.000 0.000 0.269 152 L C -2.918 173.989 176.870 0.062 0.000 0.965 152 L CA -2.349 52.553 54.840 0.103 0.000 0.845 152 L CB 1.647 43.764 42.059 0.097 0.000 1.259 152 L HN -0.264 nan 8.230 nan 0.000 0.403 153 P HA 0.372 nan 4.420 nan 0.000 0.274 153 P C -2.649 174.666 177.300 0.025 0.000 1.246 153 P CA -1.069 62.047 63.100 0.026 0.000 0.795 153 P CB -0.158 31.553 31.700 0.019 0.000 1.006 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.110 63.100 0.017 0.000 0.800 154 P CB 0.000 31.708 31.700 0.013 0.000 0.726