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 2gya_1_3 DATA FIRST_RESID 2 DATA SEQUENCE ITKDQIIEAV AAMSVMDVVE LISAMEEKFG VSAAAAVAVA AGPVEAAEEK DATA SEQUENCE TEFDVILKAA GANKVAVIKA VRGATGLGLK EAKDLVESAP AALKEGVSKD DATA SEQUENCE DAEALKKALE EAGAEVEVK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.009 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.007 38.000 0.011 0.000 1.214 3 T N 2.131 116.689 114.554 0.007 0.000 2.946 3 T HA 0.024 4.374 4.350 0.000 0.000 0.311 3 T C 1.141 175.844 174.700 0.005 0.000 1.063 3 T CA -0.001 62.102 62.100 0.005 0.000 1.139 3 T CB 0.605 69.475 68.868 0.004 0.000 0.994 3 T HN 0.683 nan 8.240 nan 0.000 0.547 4 K N 2.271 122.673 120.400 0.004 0.000 2.063 4 K HA -0.157 4.163 4.320 0.000 0.000 0.208 4 K C 1.672 178.273 176.600 0.002 0.000 1.048 4 K CA 1.752 58.041 56.287 0.002 0.000 0.928 4 K CB -0.233 32.266 32.500 -0.001 0.000 0.713 4 K HN 0.557 nan 8.250 nan 0.000 0.442 5 D N 0.025 120.426 120.400 0.001 0.000 2.144 5 D HA -0.157 4.483 4.640 0.000 0.000 0.199 5 D C 1.910 178.211 176.300 0.002 0.000 0.984 5 D CA 0.885 54.885 54.000 0.001 0.000 0.834 5 D CB 0.026 40.826 40.800 0.001 0.000 0.955 5 D HN 0.323 nan 8.370 nan 0.000 0.465 6 Q N 0.444 120.246 119.800 0.003 0.000 2.084 6 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 6 Q C 2.613 178.616 176.000 0.006 0.000 0.978 6 Q CA 0.546 56.351 55.803 0.005 0.000 0.844 6 Q CB -0.170 28.571 28.738 0.005 0.000 0.898 6 Q HN 0.450 nan 8.270 nan 0.000 0.426 7 I N 0.551 121.125 120.570 0.007 0.000 2.226 7 I HA -0.257 3.913 4.170 0.000 0.000 0.245 7 I C 2.112 178.233 176.117 0.006 0.000 1.100 7 I CA 0.670 61.975 61.300 0.008 0.000 1.374 7 I CB -0.342 37.664 38.000 0.011 0.000 1.057 7 I HN 0.140 nan 8.210 nan 0.000 0.413 8 I N 0.834 121.407 120.570 0.004 0.000 2.226 8 I HA -0.270 3.900 4.170 0.000 0.000 0.245 8 I C 2.602 178.720 176.117 0.001 0.000 1.100 8 I CA 1.640 62.941 61.300 0.001 0.000 1.374 8 I CB -1.272 36.728 38.000 -0.000 0.000 1.057 8 I HN 0.291 nan 8.210 nan 0.000 0.413 9 E N 1.433 121.634 120.200 0.002 0.000 2.106 9 E HA -0.128 4.222 4.350 0.000 0.000 0.192 9 E C 2.193 178.795 176.600 0.002 0.000 0.984 9 E CA 1.589 57.990 56.400 0.001 0.000 0.806 9 E CB -0.174 29.527 29.700 0.002 0.000 0.750 9 E HN 0.369 nan 8.360 nan 0.000 0.458 10 A N 0.118 122.940 122.820 0.004 0.000 1.902 10 A HA -0.146 4.174 4.320 0.000 0.000 0.217 10 A C 2.479 180.065 177.584 0.004 0.000 1.181 10 A CA 1.734 53.774 52.037 0.005 0.000 0.623 10 A CB -0.789 18.215 19.000 0.008 0.000 0.818 10 A HN 0.201 nan 8.150 nan 0.000 0.443 11 V N -0.203 119.713 119.914 0.003 0.000 2.407 11 V HA -0.218 3.902 4.120 0.000 0.000 0.248 11 V C 2.974 179.066 176.094 -0.004 0.000 1.055 11 V CA 1.785 64.086 62.300 0.001 0.000 1.049 11 V CB -1.205 30.620 31.823 0.003 0.000 0.662 11 V HN 0.607 nan 8.190 nan 0.000 0.455 12 A N -0.156 122.662 122.820 -0.004 0.000 2.015 12 A HA 0.011 4.331 4.320 0.000 0.000 0.219 12 A C 2.344 179.922 177.584 -0.010 0.000 1.163 12 A CA 1.825 53.857 52.037 -0.008 0.000 0.646 12 A CB -0.468 18.528 19.000 -0.006 0.000 0.806 12 A HN 0.551 nan 8.150 nan 0.000 0.448 13 A N -0.934 121.883 122.820 -0.005 0.000 1.935 13 A HA 0.265 4.585 4.320 0.000 0.000 0.214 13 A C 1.183 178.762 177.584 -0.007 0.000 1.178 13 A CA 0.373 52.408 52.037 -0.004 0.000 0.640 13 A CB -0.323 18.679 19.000 0.003 0.000 0.825 13 A HN 0.397 nan 8.150 nan 0.000 0.447 14 M N 2.028 121.624 119.600 -0.005 0.000 2.260 14 M HA 0.056 4.536 4.480 0.000 0.000 0.348 14 M C 0.803 177.091 176.300 -0.020 0.000 1.342 14 M CA 0.052 55.348 55.300 -0.006 0.000 1.040 14 M CB -0.268 32.331 32.600 -0.002 0.000 1.810 14 M HN 0.500 nan 8.290 nan 0.000 0.453 15 S N 2.308 117.993 115.700 -0.026 0.000 2.579 15 S HA 0.207 4.677 4.470 0.000 0.000 0.275 15 S C 1.291 175.866 174.600 -0.043 0.000 1.345 15 S CA -0.991 57.177 58.200 -0.054 0.000 1.031 15 S CB 0.689 63.852 63.200 -0.063 0.000 0.892 15 S HN 0.499 nan 8.310 nan 0.000 0.529 16 V N 2.563 122.444 119.914 -0.055 0.000 2.546 16 V HA -0.249 3.871 4.120 0.000 0.000 0.254 16 V C 2.365 178.443 176.094 -0.026 0.000 1.076 16 V CA 2.381 64.658 62.300 -0.038 0.000 1.087 16 V CB -1.246 30.550 31.823 -0.044 0.000 0.674 16 V HN 0.984 nan 8.190 nan 0.000 0.470 17 M N 0.346 119.930 119.600 -0.027 0.000 2.132 17 M HA -0.171 4.309 4.480 0.000 0.000 0.263 17 M C 1.776 178.074 176.300 -0.004 0.000 1.065 17 M CA 2.023 57.317 55.300 -0.011 0.000 1.122 17 M CB -0.321 32.277 32.600 -0.003 0.000 1.365 17 M HN 0.298 nan 8.290 nan 0.000 0.411 18 D N -0.185 120.212 120.400 -0.005 0.000 2.264 18 D HA -0.131 4.509 4.640 0.000 0.000 0.208 18 D C 1.890 178.191 176.300 0.002 0.000 0.966 18 D CA 0.988 54.988 54.000 0.001 0.000 0.864 18 D CB -0.240 40.562 40.800 0.002 0.000 0.933 18 D HN 0.335 nan 8.370 nan 0.000 0.499 19 V N -0.114 119.798 119.914 -0.002 0.000 2.825 19 V HA -0.083 4.037 4.120 0.000 0.000 0.246 19 V C 2.133 178.229 176.094 0.004 0.000 1.068 19 V CA 0.479 62.780 62.300 0.001 0.000 1.088 19 V CB 0.281 32.102 31.823 -0.003 0.000 0.733 19 V HN -0.058 nan 8.190 nan 0.000 0.468 20 V N 0.529 120.443 119.914 0.000 0.000 2.216 20 V HA -0.270 3.850 4.120 0.000 0.000 0.243 20 V C 2.390 178.488 176.094 0.006 0.000 1.044 20 V CA 2.660 64.961 62.300 0.002 0.000 0.995 20 V CB -0.830 30.992 31.823 -0.000 0.000 0.633 20 V HN 0.602 nan 8.190 nan 0.000 0.446 21 E N -0.178 120.025 120.200 0.005 0.000 2.333 21 E HA -0.255 4.095 4.350 0.000 0.000 0.200 21 E C 1.975 178.579 176.600 0.007 0.000 1.010 21 E CA 1.205 57.608 56.400 0.005 0.000 0.841 21 E CB -0.211 29.491 29.700 0.004 0.000 0.757 21 E HN 0.473 nan 8.360 nan 0.000 0.508 22 L N 1.016 122.245 121.223 0.010 0.000 2.044 22 L HA -0.110 4.230 4.340 0.000 0.000 0.205 22 L C 2.086 178.971 176.870 0.026 0.000 1.075 22 L CA 1.442 56.291 54.840 0.016 0.000 0.747 22 L CB -0.411 41.658 42.059 0.017 0.000 0.903 22 L HN 0.137 nan 8.230 nan 0.000 0.435 23 I N -1.148 119.438 120.570 0.025 0.000 2.315 23 I HA -0.091 4.079 4.170 0.000 0.000 0.248 23 I C 2.448 178.585 176.117 0.034 0.000 1.117 23 I CA 1.593 62.914 61.300 0.035 0.000 1.404 23 I CB -1.724 36.291 38.000 0.026 0.000 1.071 23 I HN 0.347 nan 8.210 nan 0.000 0.419 24 S N 1.588 117.301 115.700 0.021 0.000 2.402 24 S HA 0.034 4.504 4.470 0.000 0.000 0.229 24 S C 2.196 176.804 174.600 0.012 0.000 1.021 24 S CA 0.643 58.853 58.200 0.016 0.000 0.974 24 S CB -1.057 62.148 63.200 0.009 0.000 0.800 24 S HN 0.625 nan 8.310 nan 0.000 0.484 25 A N 2.939 125.764 122.820 0.008 0.000 1.858 25 A HA 0.022 4.342 4.320 0.000 0.000 0.216 25 A C 2.403 179.978 177.584 -0.015 0.000 1.190 25 A CA 1.855 53.887 52.037 -0.007 0.000 0.617 25 A CB -0.774 18.222 19.000 -0.007 0.000 0.827 25 A HN 0.493 nan 8.150 nan 0.000 0.443 26 M N -0.520 119.096 119.600 0.026 0.000 2.202 26 M HA -0.170 4.310 4.480 0.000 0.000 0.262 26 M C 1.997 178.348 176.300 0.086 0.000 1.063 26 M CA 1.762 57.110 55.300 0.079 0.000 1.097 26 M CB -1.336 31.394 32.600 0.215 0.000 1.382 26 M HN 0.720 nan 8.290 nan 0.000 0.413 27 E N 0.512 120.751 120.200 0.064 0.000 2.110 27 E HA -0.258 4.092 4.350 0.000 0.000 0.193 27 E C 1.847 178.463 176.600 0.025 0.000 0.988 27 E CA 1.469 57.903 56.400 0.057 0.000 0.804 27 E CB 0.128 29.851 29.700 0.037 0.000 0.745 27 E HN 0.385 nan 8.360 nan 0.000 0.458 28 E N 0.939 121.133 120.200 -0.010 0.000 2.072 28 E HA -0.177 4.173 4.350 0.000 0.000 0.191 28 E C 1.747 178.313 176.600 -0.057 0.000 0.985 28 E CA 1.490 57.872 56.400 -0.030 0.000 0.801 28 E CB -0.048 29.628 29.700 -0.040 0.000 0.750 28 E HN 0.059 nan 8.360 nan 0.000 0.452 29 K N -0.729 119.595 120.400 -0.126 0.000 2.035 29 K HA 0.033 4.353 4.320 0.000 0.000 0.213 29 K C 1.789 178.316 176.600 -0.121 0.000 1.027 29 K CA 1.368 57.525 56.287 -0.216 0.000 0.950 29 K CB -0.997 31.214 32.500 -0.483 0.000 0.790 29 K HN 0.071 nan 8.250 nan 0.000 0.448 30 F N 0.640 120.590 119.950 -0.001 0.000 2.115 30 F HA 0.028 4.555 4.527 0.000 0.000 0.300 30 F C 1.443 177.243 175.800 -0.001 0.000 1.092 30 F CA 1.580 59.580 58.000 -0.001 0.000 1.245 30 F CB -1.016 37.984 39.000 -0.001 0.000 0.995 30 F HN 0.463 nan 8.300 nan 0.000 0.481 31 G N -1.217 107.688 108.800 0.175 0.000 2.570 31 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 31 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 31 G C 0.387 175.342 174.900 0.092 0.000 1.257 31 G CA -0.403 44.757 45.100 0.099 0.000 0.846 31 G HN 0.656 nan 8.290 nan 0.000 0.627 32 V N -1.626 118.322 119.914 0.056 0.000 2.568 32 V HA -0.040 4.080 4.120 0.000 0.000 0.253 32 V C 2.626 178.743 176.094 0.039 0.000 1.072 32 V CA 3.150 65.476 62.300 0.043 0.000 1.084 32 V CB -0.720 31.119 31.823 0.028 0.000 0.676 32 V HN 1.705 nan 8.190 nan 0.000 0.469 33 S N 0.852 116.576 115.700 0.039 0.000 2.335 33 S HA 0.039 4.509 4.470 0.000 0.000 0.217 33 S C 2.147 176.756 174.600 0.015 0.000 1.032 33 S CA 1.493 59.707 58.200 0.024 0.000 0.985 33 S CB -0.534 62.679 63.200 0.021 0.000 0.896 33 S HN 0.941 nan 8.310 nan 0.000 0.445 34 A N 0.892 123.730 122.820 0.030 0.000 1.968 34 A HA 0.382 4.702 4.320 0.000 0.000 0.217 34 A C 2.209 179.772 177.584 -0.035 0.000 1.169 34 A CA 1.517 53.537 52.037 -0.028 0.000 0.638 34 A CB -0.961 18.026 19.000 -0.021 0.000 0.812 34 A HN 0.738 nan 8.150 nan 0.000 0.446 35 A N -0.571 122.300 122.820 0.084 0.000 2.208 35 A HA 0.452 4.772 4.320 0.000 0.000 0.209 35 A C 2.160 179.772 177.584 0.046 0.000 1.161 35 A CA 1.140 53.244 52.037 0.112 0.000 0.782 35 A CB -0.611 18.495 19.000 0.178 0.000 0.816 35 A HN 0.848 nan 8.150 nan 0.000 0.477 36 A N 0.231 123.064 122.820 0.021 0.000 1.972 36 A HA 0.138 4.458 4.320 0.000 0.000 0.219 36 A C 2.419 180.001 177.584 -0.003 0.000 1.169 36 A CA 1.819 53.861 52.037 0.009 0.000 0.635 36 A CB -0.799 18.203 19.000 0.003 0.000 0.810 36 A HN 0.947 nan 8.150 nan 0.000 0.446 37 A N -0.668 122.139 122.820 -0.021 0.000 1.865 37 A HA -0.091 4.229 4.320 0.000 0.000 0.217 37 A C 2.354 179.928 177.584 -0.016 0.000 1.191 37 A CA 1.978 53.997 52.037 -0.030 0.000 0.623 37 A CB -1.162 17.802 19.000 -0.059 0.000 0.826 37 A HN 0.893 nan 8.150 nan 0.000 0.444 38 V N -0.479 119.430 119.914 -0.007 0.000 2.548 38 V HA -0.012 4.108 4.120 0.000 0.000 0.249 38 V C 2.676 178.778 176.094 0.013 0.000 1.055 38 V CA 1.984 64.289 62.300 0.008 0.000 1.065 38 V CB -0.615 31.226 31.823 0.030 0.000 0.681 38 V HN 0.604 nan 8.190 nan 0.000 0.462 39 A N -0.533 122.298 122.820 0.017 0.000 1.902 39 A HA -0.152 4.168 4.320 0.000 0.000 0.217 39 A C 2.403 179.991 177.584 0.007 0.000 1.181 39 A CA 2.110 54.156 52.037 0.016 0.000 0.623 39 A CB -0.817 18.195 19.000 0.020 0.000 0.818 39 A HN 0.569 nan 8.150 nan 0.000 0.443 40 V N -0.841 119.075 119.914 0.003 0.000 2.871 40 V HA 0.100 4.220 4.120 0.000 0.000 0.256 40 V C 2.416 178.508 176.094 -0.003 0.000 1.082 40 V CA 1.850 64.149 62.300 -0.001 0.000 1.105 40 V CB -0.162 31.659 31.823 -0.004 0.000 0.713 40 V HN 0.551 nan 8.190 nan 0.000 0.473 41 A N -0.720 122.098 122.820 -0.003 0.000 2.081 41 A HA 0.406 4.726 4.320 0.000 0.000 0.214 41 A C 2.243 179.825 177.584 -0.003 0.000 1.158 41 A CA 1.202 53.236 52.037 -0.005 0.000 0.724 41 A CB -0.390 18.606 19.000 -0.007 0.000 0.826 41 A HN 0.684 nan 8.150 nan 0.000 0.463 42 A N -0.290 122.530 122.820 0.000 0.000 1.935 42 A HA 0.278 4.598 4.320 0.000 0.000 0.214 42 A C 2.322 179.904 177.584 -0.003 0.000 1.178 42 A CA 1.461 53.498 52.037 0.000 0.000 0.640 42 A CB -1.239 17.764 19.000 0.006 0.000 0.825 42 A HN 0.646 nan 8.150 nan 0.000 0.447 43 G N 0.616 109.415 108.800 -0.003 0.000 2.469 43 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 43 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 43 G C -0.784 174.111 174.900 -0.008 0.000 1.150 43 G CA 1.165 46.262 45.100 -0.005 0.000 0.763 43 G HN 0.503 nan 8.290 nan 0.000 0.561 44 P HA 0.073 nan 4.420 nan 0.000 0.288 44 P C 1.182 178.475 177.300 -0.012 0.000 1.448 44 P CA 0.146 63.240 63.100 -0.009 0.000 0.764 44 P CB -0.434 31.262 31.700 -0.008 0.000 1.472 45 V N -2.708 117.198 119.914 -0.014 0.000 3.515 45 V HA -0.087 4.033 4.120 0.000 0.000 0.298 45 V C 0.966 177.046 176.094 -0.023 0.000 1.206 45 V CA 0.149 62.438 62.300 -0.019 0.000 1.253 45 V CB -2.171 29.639 31.823 -0.022 0.000 1.035 45 V HN 0.464 nan 8.190 nan 0.000 0.428 46 E N -0.471 119.718 120.200 -0.019 0.000 2.237 46 E HA -0.381 3.969 4.350 0.000 0.000 0.223 46 E C 1.120 177.705 176.600 -0.025 0.000 1.349 46 E CA 0.913 57.302 56.400 -0.019 0.000 0.715 46 E CB -1.582 28.108 29.700 -0.017 0.000 1.143 46 E HN 0.882 nan 8.360 nan 0.000 0.364 47 A N 0.041 122.844 122.820 -0.029 0.000 2.067 47 A HA 0.346 4.666 4.320 0.000 0.000 0.217 47 A C 2.353 179.919 177.584 -0.029 0.000 1.156 47 A CA 1.214 53.229 52.037 -0.037 0.000 0.683 47 A CB -0.024 18.949 19.000 -0.044 0.000 0.808 47 A HN 0.675 nan 8.150 nan 0.000 0.455 48 A N -0.342 122.465 122.820 -0.022 0.000 1.973 48 A HA 0.140 4.460 4.320 0.000 0.000 0.210 48 A C 1.626 179.202 177.584 -0.013 0.000 1.200 48 A CA 0.752 52.779 52.037 -0.016 0.000 0.707 48 A CB -0.135 18.857 19.000 -0.013 0.000 0.862 48 A HN 0.474 nan 8.150 nan 0.000 0.461 49 E N 0.143 120.335 120.200 -0.013 0.000 2.478 49 E HA -0.070 4.280 4.350 0.000 0.000 0.198 49 E C 0.993 177.587 176.600 -0.011 0.000 1.046 49 E CA 0.600 56.994 56.400 -0.011 0.000 0.870 49 E CB 0.065 29.759 29.700 -0.010 0.000 0.818 49 E HN 0.679 nan 8.360 nan 0.000 0.527 50 E N 0.047 120.238 120.200 -0.014 0.000 2.447 50 E HA 0.025 4.375 4.350 0.000 0.000 0.204 50 E C 0.108 176.701 176.600 -0.013 0.000 0.977 50 E CA -0.069 56.322 56.400 -0.014 0.000 0.950 50 E CB 0.478 30.167 29.700 -0.019 0.000 0.975 50 E HN -0.120 nan 8.360 nan 0.000 0.496 51 K N 0.608 121.000 120.400 -0.013 0.000 3.281 51 K HA -0.160 4.160 4.320 0.000 0.000 0.295 51 K C 0.344 176.937 176.600 -0.011 0.000 1.233 51 K CA 1.091 57.371 56.287 -0.010 0.000 0.866 51 K CB -2.437 30.060 32.500 -0.006 0.000 1.265 51 K HN 0.473 nan 8.250 nan 0.000 0.482 52 T N -2.712 111.830 114.554 -0.019 0.000 3.568 52 T HA 0.212 4.562 4.350 0.000 0.000 0.406 52 T C 1.008 175.694 174.700 -0.023 0.000 1.191 52 T CA 0.139 62.225 62.100 -0.024 0.000 1.041 52 T CB 0.299 69.140 68.868 -0.044 0.000 1.593 52 T HN 0.389 nan 8.240 nan 0.000 0.529 53 E N -0.017 120.123 120.200 -0.099 0.000 3.690 53 E HA -0.246 4.104 4.350 0.000 0.000 0.334 53 E C -0.585 175.991 176.600 -0.040 0.000 1.573 53 E CA 1.779 58.109 56.400 -0.116 0.000 2.133 53 E CB -0.627 28.868 29.700 -0.343 0.000 1.887 53 E HN 0.544 nan 8.360 nan 0.000 0.425 54 F N 0.367 120.318 119.950 0.002 0.000 2.691 54 F HA 0.455 4.982 4.527 0.000 0.000 0.334 54 F C 0.068 175.869 175.800 0.001 0.000 1.107 54 F CA -0.629 57.372 58.000 0.001 0.000 0.991 54 F CB 1.200 40.201 39.000 0.001 0.000 1.400 54 F HN 0.419 nan 8.300 nan 0.000 0.503 55 D N -1.243 119.284 120.400 0.212 0.000 2.592 55 D HA 0.492 5.132 4.640 0.000 0.000 0.263 55 D C -1.636 174.719 176.300 0.092 0.000 1.132 55 D CA -0.518 53.550 54.000 0.112 0.000 0.996 55 D CB 2.125 42.964 40.800 0.065 0.000 1.442 55 D HN 0.240 nan 8.370 nan 0.000 0.486 56 V N 1.233 121.181 119.914 0.057 0.000 2.250 56 V HA 0.257 4.377 4.120 0.000 0.000 0.268 56 V C 0.332 176.445 176.094 0.030 0.000 1.043 56 V CA -0.667 61.656 62.300 0.039 0.000 0.814 56 V CB 0.221 32.060 31.823 0.027 0.000 1.072 56 V HN 0.414 nan 8.190 nan 0.000 0.451 57 I N 4.126 124.715 120.570 0.032 0.000 2.556 57 I HA 0.124 4.294 4.170 0.000 0.000 0.284 57 I C 0.137 176.265 176.117 0.018 0.000 1.114 57 I CA -0.227 61.088 61.300 0.024 0.000 1.418 57 I CB 1.249 39.264 38.000 0.025 0.000 1.394 57 I HN 0.390 nan 8.210 nan 0.000 0.552 58 L N 8.822 130.054 121.223 0.014 0.000 2.397 58 L HA 0.190 4.530 4.340 0.000 0.000 0.263 58 L C 1.149 178.024 176.870 0.009 0.000 1.136 58 L CA 0.215 55.062 54.840 0.011 0.000 1.019 58 L CB -0.294 41.771 42.059 0.009 0.000 1.352 58 L HN 0.473 nan 8.230 nan 0.000 0.420 59 K N 2.166 122.572 120.400 0.009 0.000 2.009 59 K HA 0.014 4.334 4.320 0.000 0.000 0.210 59 K C 0.733 177.337 176.600 0.006 0.000 1.049 59 K CA 1.461 57.753 56.287 0.008 0.000 0.929 59 K CB -0.161 32.344 32.500 0.008 0.000 0.714 59 K HN 0.610 nan 8.250 nan 0.000 0.440 60 A N -1.005 121.819 122.820 0.006 0.000 2.524 60 A HA 0.747 5.067 4.320 0.000 0.000 0.286 60 A C -0.435 177.151 177.584 0.004 0.000 1.203 60 A CA -0.122 51.918 52.037 0.005 0.000 0.736 60 A CB 1.761 20.764 19.000 0.004 0.000 1.322 60 A HN 0.112 nan 8.150 nan 0.000 0.424 61 A N -1.309 121.513 122.820 0.003 0.000 2.377 61 A HA 0.609 4.929 4.320 0.000 0.000 0.174 61 A C 0.954 178.539 177.584 0.002 0.000 1.663 61 A CA 1.077 53.116 52.037 0.003 0.000 1.219 61 A CB 0.102 19.104 19.000 0.003 0.000 1.499 61 A HN 2.793 nan 8.150 nan 0.000 0.481 62 G N -0.798 108.003 108.800 0.002 0.000 3.438 62 G HA2 0.415 4.375 3.960 0.000 0.000 0.684 62 G HA3 0.415 4.375 3.960 0.000 0.000 0.684 62 G C 0.776 175.677 174.900 0.002 0.000 1.192 62 G CA 0.350 45.450 45.100 0.002 0.000 1.013 62 G HN 1.660 nan 8.290 nan 0.000 0.530 63 A N 1.620 124.441 122.820 0.001 0.000 2.144 63 A HA -0.204 4.116 4.320 0.000 0.000 0.225 63 A C 1.277 178.862 177.584 0.001 0.000 1.181 63 A CA 2.280 54.318 52.037 0.001 0.000 0.680 63 A CB -0.298 18.702 19.000 0.001 0.000 0.819 63 A HN 0.920 nan 8.150 nan 0.000 0.485 64 N N -1.512 117.189 118.700 0.001 0.000 2.361 64 N HA 0.432 5.172 4.740 0.000 0.000 0.302 64 N C 0.400 175.911 175.510 0.001 0.000 1.074 64 N CA -0.453 52.597 53.050 0.001 0.000 0.850 64 N CB 1.658 40.145 38.487 0.001 0.000 1.228 64 N HN 0.130 nan 8.380 nan 0.000 0.491 65 K N 0.783 121.184 120.400 0.002 0.000 1.993 65 K HA -0.043 4.277 4.320 0.000 0.000 0.220 65 K C 1.512 178.113 176.600 0.002 0.000 1.028 65 K CA 0.720 57.008 56.287 0.002 0.000 0.994 65 K CB -0.951 31.550 32.500 0.002 0.000 0.788 65 K HN 0.288 nan 8.250 nan 0.000 0.445 66 V N 0.977 120.892 119.914 0.001 0.000 2.471 66 V HA -0.465 3.655 4.120 0.000 0.000 0.214 66 V C 1.847 177.941 176.094 0.001 0.000 0.965 66 V CA 3.564 65.864 62.300 0.001 0.000 1.099 66 V CB -1.479 30.345 31.823 0.001 0.000 0.953 66 V HN 0.572 nan 8.190 nan 0.000 0.498 67 A N -0.892 121.928 122.820 0.001 0.000 1.906 67 A HA -0.284 4.036 4.320 0.000 0.000 0.222 67 A C 2.291 179.876 177.584 0.001 0.000 1.282 67 A CA 4.311 56.349 52.037 0.001 0.000 0.675 67 A CB -1.340 17.660 19.000 0.001 0.000 0.838 67 A HN 1.180 nan 8.150 nan 0.000 0.469 68 V N 0.130 120.045 119.914 0.002 0.000 2.237 68 V HA -0.273 3.847 4.120 0.000 0.000 0.245 68 V C 2.461 178.556 176.094 0.002 0.000 1.046 68 V CA 2.071 64.373 62.300 0.002 0.000 1.007 68 V CB -0.842 30.983 31.823 0.003 0.000 0.638 68 V HN 0.598 nan 8.190 nan 0.000 0.445 69 I N -0.400 120.171 120.570 0.002 0.000 2.208 69 I HA -0.291 3.879 4.170 0.000 0.000 0.245 69 I C 2.623 178.742 176.117 0.002 0.000 1.097 69 I CA 1.699 63.001 61.300 0.003 0.000 1.363 69 I CB -0.591 37.410 38.000 0.002 0.000 1.051 69 I HN 0.312 nan 8.210 nan 0.000 0.413 70 K N 1.034 121.435 120.400 0.002 0.000 2.034 70 K HA -0.248 4.072 4.320 0.000 0.000 0.214 70 K C 2.295 178.896 176.600 0.002 0.000 1.051 70 K CA 1.951 58.239 56.287 0.002 0.000 0.931 70 K CB -0.366 32.135 32.500 0.001 0.000 0.715 70 K HN 0.356 nan 8.250 nan 0.000 0.446 71 A N 0.892 123.713 122.820 0.002 0.000 1.908 71 A HA -0.143 4.177 4.320 0.000 0.000 0.218 71 A C 2.381 179.967 177.584 0.003 0.000 1.181 71 A CA 1.679 53.717 52.037 0.002 0.000 0.627 71 A CB -0.689 18.312 19.000 0.002 0.000 0.818 71 A HN 0.109 nan 8.150 nan 0.000 0.445 72 V N 0.054 119.970 119.914 0.003 0.000 2.295 72 V HA -0.302 3.818 4.120 0.000 0.000 0.246 72 V C 2.617 178.714 176.094 0.004 0.000 1.049 72 V CA 2.360 64.662 62.300 0.004 0.000 1.024 72 V CB -0.914 30.912 31.823 0.005 0.000 0.648 72 V HN 0.558 nan 8.190 nan 0.000 0.447 73 R N 0.505 121.007 120.500 0.003 0.000 2.105 73 R HA -0.095 4.245 4.340 0.000 0.000 0.239 73 R C 2.439 178.741 176.300 0.003 0.000 1.135 73 R CA 1.520 57.622 56.100 0.003 0.000 0.967 73 R CB -0.826 29.475 30.300 0.002 0.000 0.861 73 R HN 0.583 nan 8.270 nan 0.000 0.442 74 G N 0.224 109.025 108.800 0.003 0.000 2.421 74 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 74 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 74 G C 1.435 176.337 174.900 0.003 0.000 1.143 74 G CA 0.578 45.679 45.100 0.002 0.000 0.784 74 G HN 0.396 nan 8.290 nan 0.000 0.541 75 A N 0.439 123.261 122.820 0.004 0.000 1.935 75 A HA 0.162 4.482 4.320 0.000 0.000 0.214 75 A C 2.527 180.114 177.584 0.006 0.000 1.178 75 A CA 2.274 54.314 52.037 0.005 0.000 0.640 75 A CB -0.439 18.564 19.000 0.006 0.000 0.825 75 A HN 0.444 nan 8.150 nan 0.000 0.447 76 T N -4.664 109.894 114.554 0.006 0.000 3.045 76 T HA 0.437 4.787 4.350 0.000 0.000 0.239 76 T C 1.109 175.811 174.700 0.005 0.000 1.008 76 T CA 1.091 63.194 62.100 0.006 0.000 1.143 76 T CB -0.194 68.678 68.868 0.006 0.000 0.894 76 T HN 1.846 nan 8.240 nan 0.000 0.451 77 G N 1.453 110.256 108.800 0.004 0.000 2.858 77 G HA2 0.091 4.051 3.960 0.000 0.000 0.272 77 G HA3 0.091 4.051 3.960 0.000 0.000 0.272 77 G C -0.786 174.115 174.900 0.003 0.000 1.003 77 G CA -0.417 44.685 45.100 0.003 0.000 1.241 77 G HN 0.704 nan 8.290 nan 0.000 0.569 78 L N 0.785 122.010 121.223 0.003 0.000 2.409 78 L HA 0.826 5.166 4.340 0.000 0.000 0.262 78 L C 1.333 178.204 176.870 0.002 0.000 0.992 78 L CA -0.674 54.168 54.840 0.003 0.000 0.817 78 L CB 1.671 43.731 42.059 0.003 0.000 1.350 78 L HN 0.526 nan 8.230 nan 0.000 0.411 79 G N 1.358 110.160 108.800 0.002 0.000 3.056 79 G HA2 0.228 4.188 3.960 0.000 0.000 0.175 79 G HA3 0.228 4.188 3.960 0.000 0.000 0.175 79 G C 0.190 175.091 174.900 0.002 0.000 1.894 79 G CA 0.104 45.205 45.100 0.002 0.000 0.910 79 G HN 0.285 nan 8.290 nan 0.000 0.462 80 L N 1.131 122.355 121.223 0.002 0.000 2.960 80 L HA 0.482 4.822 4.340 0.000 0.000 0.274 80 L C 0.503 177.374 176.870 0.002 0.000 1.327 80 L CA -0.177 54.664 54.840 0.002 0.000 0.860 80 L CB 0.525 42.584 42.059 0.001 0.000 1.239 80 L HN 0.646 nan 8.230 nan 0.000 0.551 81 K N -0.806 119.595 120.400 0.002 0.000 1.999 81 K HA 0.041 4.361 4.320 0.000 0.000 0.135 81 K C 0.278 176.880 176.600 0.002 0.000 1.975 81 K CA 0.435 56.723 56.287 0.002 0.000 0.980 81 K CB 0.595 33.096 32.500 0.002 0.000 2.013 81 K HN 0.071 nan 8.250 nan 0.000 0.408 82 E N 0.355 120.557 120.200 0.003 0.000 2.340 82 E HA 0.342 4.692 4.350 0.000 0.000 0.198 82 E C 0.982 177.584 176.600 0.003 0.000 0.961 82 E CA 1.143 57.545 56.400 0.003 0.000 0.905 82 E CB 0.956 30.658 29.700 0.003 0.000 0.884 82 E HN 0.364 nan 8.360 nan 0.000 0.491 83 A N -0.197 122.625 122.820 0.003 0.000 2.609 83 A HA 0.284 4.604 4.320 0.000 0.000 0.286 83 A C 0.355 177.941 177.584 0.003 0.000 1.138 83 A CA -0.236 51.803 52.037 0.003 0.000 0.960 83 A CB 0.388 19.390 19.000 0.004 0.000 1.208 83 A HN -0.093 nan 8.150 nan 0.000 0.541 84 K N 0.894 121.296 120.400 0.003 0.000 3.206 84 K HA 0.250 4.570 4.320 0.000 0.000 0.180 84 K C -1.241 175.361 176.600 0.002 0.000 1.088 84 K CA 0.111 56.400 56.287 0.002 0.000 0.872 84 K CB 0.277 32.778 32.500 0.002 0.000 0.976 84 K HN 0.295 nan 8.250 nan 0.000 0.564 85 D N 0.787 121.188 120.400 0.003 0.000 4.466 85 D HA -0.036 4.604 4.640 0.000 0.000 0.145 85 D C -0.185 176.117 176.300 0.003 0.000 1.005 85 D CA 0.212 54.214 54.000 0.003 0.000 1.051 85 D CB -0.719 40.082 40.800 0.002 0.000 1.378 85 D HN 0.331 nan 8.370 nan 0.000 0.747 86 L N -2.377 118.848 121.223 0.003 0.000 2.352 86 L HA 0.135 4.475 4.340 0.000 0.000 0.295 86 L C -0.303 176.570 176.870 0.004 0.000 1.162 86 L CA 0.163 55.006 54.840 0.004 0.000 1.540 86 L CB -0.534 41.527 42.059 0.004 0.000 2.595 86 L HN -0.053 nan 8.230 nan 0.000 0.504 87 V N 0.870 120.786 119.914 0.004 0.000 3.380 87 V HA 0.040 4.160 4.120 0.000 0.000 0.268 87 V C 2.094 178.191 176.094 0.005 0.000 1.168 87 V CA 1.886 64.189 62.300 0.005 0.000 1.156 87 V CB 0.061 31.887 31.823 0.005 0.000 0.785 87 V HN 0.448 nan 8.190 nan 0.000 0.487 88 E N 0.263 120.466 120.200 0.004 0.000 2.034 88 E HA -0.079 4.271 4.350 0.000 0.000 0.192 88 E C 2.357 178.960 176.600 0.004 0.000 0.963 88 E CA 1.001 57.403 56.400 0.004 0.000 0.831 88 E CB -0.083 29.619 29.700 0.003 0.000 0.801 88 E HN 0.460 nan 8.360 nan 0.000 0.463 89 S N 0.087 115.790 115.700 0.004 0.000 2.413 89 S HA -0.271 4.199 4.470 0.000 0.000 0.237 89 S C 1.345 175.948 174.600 0.005 0.000 1.044 89 S CA 1.228 59.431 58.200 0.004 0.000 1.024 89 S CB -0.153 63.049 63.200 0.004 0.000 0.829 89 S HN 0.565 nan 8.310 nan 0.000 0.475 90 A N -1.469 121.354 122.820 0.005 0.000 3.629 90 A HA -0.060 4.260 4.320 0.000 0.000 0.224 90 A C -2.060 175.528 177.584 0.007 0.000 1.104 90 A CA 0.132 52.173 52.037 0.006 0.000 1.660 90 A CB -2.817 16.186 19.000 0.006 0.000 0.911 90 A HN 0.391 nan 8.150 nan 0.000 0.805 91 P HA -0.141 nan 4.420 nan 0.000 0.020 91 P C 1.230 178.536 177.300 0.009 0.000 0.552 91 P CA 1.582 64.686 63.100 0.007 0.000 1.026 91 P CB -1.073 30.630 31.700 0.006 0.000 1.877 92 A N 1.651 124.477 122.820 0.010 0.000 2.246 92 A HA -0.266 4.054 4.320 0.000 0.000 0.224 92 A C 1.679 179.272 177.584 0.015 0.000 1.177 92 A CA 1.784 53.828 52.037 0.013 0.000 0.682 92 A CB -0.832 18.177 19.000 0.015 0.000 0.814 92 A HN 0.503 nan 8.150 nan 0.000 0.491 93 A N 0.155 122.983 122.820 0.013 0.000 2.863 93 A HA 0.344 4.664 4.320 0.000 0.000 0.246 93 A C 1.453 179.046 177.584 0.014 0.000 1.772 93 A CA 0.396 52.442 52.037 0.014 0.000 1.456 93 A CB -0.679 18.328 19.000 0.011 0.000 0.930 93 A HN 0.639 nan 8.150 nan 0.000 0.630 94 L N -0.593 120.640 121.223 0.015 0.000 2.013 94 L HA -0.032 4.308 4.340 0.000 0.000 0.212 94 L C 0.859 177.738 176.870 0.015 0.000 1.073 94 L CA 2.295 57.144 54.840 0.014 0.000 0.753 94 L CB -0.453 41.615 42.059 0.014 0.000 0.890 94 L HN 0.623 nan 8.230 nan 0.000 0.432 95 K N -0.884 119.528 120.400 0.020 0.000 2.536 95 K HA 0.414 4.734 4.320 0.000 0.000 0.269 95 K C -1.268 175.349 176.600 0.027 0.000 0.965 95 K CA -0.661 55.639 56.287 0.021 0.000 0.860 95 K CB 1.892 34.406 32.500 0.022 0.000 1.423 95 K HN 0.077 nan 8.250 nan 0.000 0.438 96 E N 0.009 120.224 120.200 0.026 0.000 2.369 96 E HA 0.408 4.758 4.350 0.000 0.000 0.270 96 E C -0.608 176.010 176.600 0.031 0.000 0.909 96 E CA -0.788 55.629 56.400 0.028 0.000 0.775 96 E CB 1.849 31.559 29.700 0.017 0.000 1.270 96 E HN 0.832 nan 8.360 nan 0.000 0.445 97 G N 0.473 109.293 108.800 0.034 0.000 2.273 97 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 97 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 97 G C 0.096 175.031 174.900 0.058 0.000 1.047 97 G CA 0.536 45.658 45.100 0.036 0.000 0.869 97 G HN 0.465 nan 8.290 nan 0.000 0.502 98 V N -1.890 118.077 119.914 0.087 0.000 2.630 98 V HA 0.929 5.049 4.120 0.000 0.000 0.305 98 V C 0.864 177.058 176.094 0.167 0.000 1.046 98 V CA -0.165 62.192 62.300 0.096 0.000 0.934 98 V CB 1.542 33.409 31.823 0.072 0.000 1.003 98 V HN 1.308 nan 8.190 nan 0.000 0.451 99 S N 2.188 117.959 115.700 0.120 0.000 2.626 99 S HA 0.247 4.717 4.470 0.000 0.000 0.257 99 S C 0.992 175.590 174.600 -0.003 0.000 1.288 99 S CA 0.377 58.658 58.200 0.136 0.000 0.980 99 S CB 0.622 63.856 63.200 0.058 0.000 0.975 99 S HN 0.937 nan 8.310 nan 0.000 0.577 100 K N 0.618 120.870 120.400 -0.246 0.000 2.057 100 K HA -0.128 4.192 4.320 0.000 0.000 0.207 100 K C 1.782 178.189 176.600 -0.322 0.000 1.049 100 K CA 1.942 57.817 56.287 -0.686 0.000 0.931 100 K CB -0.748 31.294 32.500 -0.764 0.000 0.714 100 K HN 0.744 nan 8.250 nan 0.000 0.440 101 D N 0.393 120.688 120.400 -0.174 0.000 2.084 101 D HA -0.172 4.468 4.640 0.000 0.000 0.196 101 D C 1.154 177.408 176.300 -0.076 0.000 0.985 101 D CA 1.280 55.216 54.000 -0.106 0.000 0.826 101 D CB -0.076 40.685 40.800 -0.065 0.000 0.978 101 D HN 0.221 nan 8.370 nan 0.000 0.456 102 D N 0.558 120.928 120.400 -0.049 0.000 2.104 102 D HA -0.155 4.485 4.640 0.000 0.000 0.194 102 D C 1.978 178.263 176.300 -0.025 0.000 0.994 102 D CA 1.421 55.407 54.000 -0.023 0.000 0.830 102 D CB -0.300 40.501 40.800 0.001 0.000 0.959 102 D HN 0.282 nan 8.370 nan 0.000 0.452 103 A N 0.772 123.572 122.820 -0.033 0.000 1.972 103 A HA -0.201 4.119 4.320 0.000 0.000 0.219 103 A C 2.111 179.667 177.584 -0.046 0.000 1.169 103 A CA 1.692 53.717 52.037 -0.020 0.000 0.635 103 A CB -0.367 18.632 19.000 -0.001 0.000 0.810 103 A HN 0.106 nan 8.150 nan 0.000 0.446 104 E N -0.002 120.147 120.200 -0.085 0.000 2.072 104 E HA 0.041 4.391 4.350 0.000 0.000 0.190 104 E C 2.043 178.615 176.600 -0.045 0.000 0.982 104 E CA 1.292 57.647 56.400 -0.076 0.000 0.803 104 E CB -0.377 29.263 29.700 -0.101 0.000 0.755 104 E HN 0.466 nan 8.360 nan 0.000 0.453 105 A N 0.397 123.194 122.820 -0.039 0.000 1.898 105 A HA -0.101 4.219 4.320 0.000 0.000 0.216 105 A C 2.225 179.799 177.584 -0.016 0.000 1.181 105 A CA 1.216 53.238 52.037 -0.025 0.000 0.620 105 A CB -0.687 18.299 19.000 -0.022 0.000 0.819 105 A HN 0.311 nan 8.150 nan 0.000 0.442 106 L N -0.531 120.685 121.223 -0.013 0.000 2.046 106 L HA -0.208 4.132 4.340 0.000 0.000 0.208 106 L C 2.634 179.501 176.870 -0.004 0.000 1.077 106 L CA 1.949 56.787 54.840 -0.004 0.000 0.747 106 L CB -0.485 41.575 42.059 0.003 0.000 0.896 106 L HN 0.476 nan 8.230 nan 0.000 0.432 107 K N 0.780 121.175 120.400 -0.008 0.000 2.063 107 K HA -0.274 4.046 4.320 0.000 0.000 0.208 107 K C 2.245 178.840 176.600 -0.008 0.000 1.048 107 K CA 1.717 58.001 56.287 -0.006 0.000 0.928 107 K CB 0.045 32.539 32.500 -0.011 0.000 0.713 107 K HN -0.047 nan 8.250 nan 0.000 0.442 108 K N 0.926 121.318 120.400 -0.012 0.000 1.991 108 K HA -0.123 4.197 4.320 0.000 0.000 0.212 108 K C 1.836 178.431 176.600 -0.007 0.000 1.049 108 K CA 1.959 58.240 56.287 -0.011 0.000 0.932 108 K CB -0.824 31.668 32.500 -0.014 0.000 0.717 108 K HN 0.236 nan 8.250 nan 0.000 0.441 109 A N 0.837 123.653 122.820 -0.006 0.000 1.903 109 A HA -0.184 4.136 4.320 0.000 0.000 0.219 109 A C 2.354 179.937 177.584 -0.002 0.000 1.191 109 A CA 2.095 54.130 52.037 -0.004 0.000 0.638 109 A CB -0.904 18.094 19.000 -0.003 0.000 0.823 109 A HN 0.370 nan 8.150 nan 0.000 0.451 110 L N -1.040 120.183 121.223 -0.001 0.000 2.056 110 L HA -0.193 4.147 4.340 0.000 0.000 0.207 110 L C 2.616 179.486 176.870 -0.000 0.000 1.078 110 L CA 1.663 56.503 54.840 0.000 0.000 0.749 110 L CB -0.728 41.332 42.059 0.002 0.000 0.901 110 L HN 0.481 nan 8.230 nan 0.000 0.433 111 E N 0.159 120.358 120.200 -0.002 0.000 2.153 111 E HA -0.233 4.117 4.350 0.000 0.000 0.194 111 E C 2.026 178.624 176.600 -0.002 0.000 0.988 111 E CA 1.123 57.522 56.400 -0.002 0.000 0.811 111 E CB -0.051 29.647 29.700 -0.003 0.000 0.746 111 E HN 0.553 nan 8.360 nan 0.000 0.466 112 E N 0.613 120.812 120.200 -0.003 0.000 2.077 112 E HA -0.156 4.194 4.350 0.000 0.000 0.193 112 E C 1.952 178.551 176.600 -0.002 0.000 0.989 112 E CA 0.946 57.345 56.400 -0.003 0.000 0.800 112 E CB -0.092 29.607 29.700 -0.003 0.000 0.746 112 E HN 0.198 nan 8.360 nan 0.000 0.452 113 A N 0.392 123.212 122.820 -0.001 0.000 2.209 113 A HA 0.172 4.492 4.320 0.000 0.000 0.212 113 A C 1.590 179.174 177.584 0.000 0.000 1.158 113 A CA 0.904 52.941 52.037 -0.000 0.000 0.742 113 A CB -0.285 18.715 19.000 0.000 0.000 0.790 113 A HN 0.338 nan 8.150 nan 0.000 0.472 114 G N -2.063 106.737 108.800 -0.000 0.000 2.207 114 G HA2 0.198 4.158 3.960 0.000 0.000 0.216 114 G HA3 0.198 4.158 3.960 0.000 0.000 0.216 114 G C 0.076 174.976 174.900 0.001 0.000 1.053 114 G CA 0.117 45.217 45.100 0.000 0.000 0.764 114 G HN 1.557 nan 8.290 nan 0.000 0.495 115 A N 0.210 123.031 122.820 0.001 0.000 2.249 115 A HA 0.706 5.027 4.320 0.000 0.000 0.314 115 A C 0.391 177.977 177.584 0.003 0.000 1.290 115 A CA -0.018 52.021 52.037 0.002 0.000 0.893 115 A CB 0.607 19.609 19.000 0.003 0.000 1.165 115 A HN 0.606 nan 8.150 nan 0.000 0.530 116 E N 3.124 123.326 120.200 0.003 0.000 1.985 116 E HA 0.312 4.662 4.350 0.000 0.000 0.268 116 E C -0.941 175.663 176.600 0.006 0.000 1.219 116 E CA -0.005 56.397 56.400 0.004 0.000 0.942 116 E CB 0.171 29.874 29.700 0.004 0.000 1.045 116 E HN 0.395 nan 8.360 nan 0.000 0.413 117 V N 4.955 124.872 119.914 0.006 0.000 2.547 117 V HA 0.238 4.358 4.120 0.000 0.000 0.299 117 V C -0.082 176.019 176.094 0.011 0.000 1.040 117 V CA -0.617 61.688 62.300 0.009 0.000 0.913 117 V CB 1.695 33.523 31.823 0.008 0.000 0.992 117 V HN 0.705 nan 8.190 nan 0.000 0.449 118 E N 3.350 123.560 120.200 0.017 0.000 2.199 118 E HA 0.660 5.010 4.350 0.000 0.000 0.269 118 E C -1.633 174.988 176.600 0.034 0.000 0.899 118 E CA -0.800 55.613 56.400 0.022 0.000 0.772 118 E CB 2.186 31.899 29.700 0.022 0.000 1.155 118 E HN 0.294 nan 8.360 nan 0.000 0.408 119 V N 4.135 124.075 119.914 0.042 0.000 2.318 119 V HA 0.218 4.338 4.120 0.000 0.000 0.271 119 V C 0.259 176.426 176.094 0.122 0.000 1.030 119 V CA -0.631 61.713 62.300 0.072 0.000 0.844 119 V CB 0.545 32.394 31.823 0.043 0.000 1.015 119 V HN 0.653 nan 8.190 nan 0.000 0.460 120 K N 0.000 120.475 120.400 0.124 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 56.358 56.287 0.118 0.000 0.838 120 K CB 0.000 32.533 32.500 0.054 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543