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 2vui_1_B DATA FIRST_RESID 5 DATA SEQUENCE APAILLVDDE PHSLAAMKLA LEDDFDVLTA QGAEAAIAIL EEEWVQVIIC DATA SEQUENCE DQRMPGRTGV DFLTEVRERW PETVRIIITG YTDSASMMAA INDAGIHQFL DATA SEQUENCE TKPWHPEQLL SSARNAARMF TLARENERLS LEMRLLE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.606 177.584 0.037 0.000 1.274 5 A CA 0.000 52.138 52.037 0.169 0.000 0.836 5 A CB 0.000 19.034 19.000 0.056 0.000 0.831 6 P HA 0.518 nan 4.420 nan 0.000 0.271 6 P C 0.155 177.212 177.300 -0.405 0.000 1.226 6 P CA 0.370 63.019 63.100 -0.753 0.000 0.765 6 P CB 1.228 32.299 31.700 -1.049 0.000 0.835 7 A N 3.921 126.519 122.820 -0.371 0.000 2.298 7 A HA 0.706 5.020 4.320 -0.009 0.000 0.302 7 A C -0.356 177.095 177.584 -0.221 0.000 1.177 7 A CA -0.771 51.152 52.037 -0.190 0.000 0.912 7 A CB 0.581 19.496 19.000 -0.143 0.000 1.331 7 A HN 0.611 nan 8.150 nan 0.000 0.504 8 I N -0.162 120.311 120.570 -0.161 0.000 2.509 8 I HA 0.480 4.645 4.170 -0.009 0.000 0.293 8 I C -1.672 174.319 176.117 -0.210 0.000 1.020 8 I CA -0.969 60.181 61.300 -0.250 0.000 1.088 8 I CB 1.603 39.360 38.000 -0.405 0.000 1.267 8 I HN 0.559 nan 8.210 nan 0.000 0.430 9 L N 8.213 129.314 121.223 -0.204 0.000 2.275 9 L HA 0.515 4.849 4.340 -0.009 0.000 0.288 9 L C -1.169 175.620 176.870 -0.136 0.000 1.046 9 L CA -0.163 54.589 54.840 -0.147 0.000 0.805 9 L CB 1.135 43.124 42.059 -0.117 0.000 1.193 9 L HN 0.458 nan 8.230 nan 0.000 0.426 10 L N 5.957 127.105 121.223 -0.124 0.000 2.307 10 L HA 0.682 5.016 4.340 -0.009 0.000 0.284 10 L C -0.954 175.856 176.870 -0.099 0.000 1.023 10 L CA -0.890 53.876 54.840 -0.124 0.000 0.810 10 L CB 1.859 43.838 42.059 -0.134 0.000 1.231 10 L HN 0.287 nan 8.230 nan 0.000 0.423 11 V N 1.951 121.809 119.914 -0.093 0.000 2.568 11 V HA 0.369 4.484 4.120 -0.009 0.000 0.276 11 V C -1.098 174.937 176.094 -0.097 0.000 1.002 11 V CA -0.497 61.738 62.300 -0.108 0.000 0.879 11 V CB 1.736 33.488 31.823 -0.120 0.000 1.040 11 V HN 0.740 nan 8.190 nan 0.000 0.457 12 D N 2.396 122.740 120.400 -0.094 0.000 2.857 12 D HA 0.250 4.884 4.640 -0.009 0.000 0.227 12 D C 0.281 176.540 176.300 -0.067 0.000 1.192 12 D CA -0.272 53.684 54.000 -0.072 0.000 0.857 12 D CB 2.974 43.729 40.800 -0.075 0.000 1.645 12 D HN 0.509 nan 8.370 nan 0.000 0.482 13 D N 2.150 122.524 120.400 -0.043 0.000 2.078 13 D HA -0.180 4.455 4.640 -0.009 0.000 0.193 13 D C -0.113 176.175 176.300 -0.021 0.000 0.990 13 D CA 1.214 55.197 54.000 -0.029 0.000 0.827 13 D CB -0.420 40.378 40.800 -0.004 0.000 0.975 13 D HN 0.430 nan 8.370 nan 0.000 0.451 14 E N 1.653 121.839 120.200 -0.024 0.000 2.220 14 E HA 0.135 4.479 4.350 -0.009 0.000 0.272 14 E C -1.866 174.674 176.600 -0.101 0.000 1.099 14 E CA -1.311 55.078 56.400 -0.017 0.000 0.907 14 E CB 1.187 30.883 29.700 -0.008 0.000 1.022 14 E HN 0.218 nan 8.360 nan 0.000 0.428 15 P HA -0.171 nan 4.420 nan 0.000 0.239 15 P C 0.582 177.893 177.300 0.018 0.000 1.184 15 P CA 0.960 64.055 63.100 -0.008 0.000 0.760 15 P CB -0.021 31.692 31.700 0.022 0.000 0.884 16 H N -1.715 117.367 119.070 0.020 0.000 2.551 16 H HA 0.187 4.738 4.556 -0.009 0.000 0.266 16 H C 1.086 176.443 175.328 0.047 0.000 0.964 16 H CA 0.999 57.061 56.048 0.022 0.000 1.180 16 H CB -0.073 29.696 29.762 0.012 0.000 1.408 16 H HN 0.098 nan 8.280 nan 0.000 0.563 17 S N 0.805 116.234 115.700 -0.451 0.000 2.483 17 S HA 0.086 4.551 4.470 -0.009 0.000 0.221 17 S C 2.165 176.750 174.600 -0.025 0.000 1.030 17 S CA -0.123 57.962 58.200 -0.192 0.000 0.925 17 S CB -0.361 62.708 63.200 -0.217 0.000 0.795 17 S HN 0.225 nan 8.310 nan 0.000 0.511 18 L N 1.830 123.012 121.223 -0.068 0.000 2.017 18 L HA -0.069 4.265 4.340 -0.009 0.000 0.208 18 L C 3.153 180.019 176.870 -0.007 0.000 1.073 18 L CA 1.300 56.113 54.840 -0.046 0.000 0.745 18 L CB -0.947 41.080 42.059 -0.054 0.000 0.894 18 L HN 0.426 nan 8.230 nan 0.000 0.432 19 A N 0.233 123.060 122.820 0.012 0.000 1.884 19 A HA -0.306 4.009 4.320 -0.009 0.000 0.219 19 A C 2.516 180.140 177.584 0.067 0.000 1.197 19 A CA 2.443 54.504 52.037 0.039 0.000 0.637 19 A CB -0.990 18.046 19.000 0.060 0.000 0.827 19 A HN 0.441 nan 8.150 nan 0.000 0.450 20 A N -0.787 122.101 122.820 0.113 0.000 1.835 20 A HA -0.132 4.183 4.320 -0.009 0.000 0.215 20 A C 2.292 180.036 177.584 0.266 0.000 1.199 20 A CA 1.967 54.125 52.037 0.202 0.000 0.615 20 A CB -0.683 18.474 19.000 0.262 0.000 0.838 20 A HN 0.528 nan 8.150 nan 0.000 0.444 21 M N -0.707 119.034 119.600 0.235 0.000 2.143 21 M HA -0.241 4.233 4.480 -0.009 0.000 0.258 21 M C 2.258 178.533 176.300 -0.041 0.000 1.071 21 M CA 2.250 57.536 55.300 -0.023 0.000 1.088 21 M CB -0.459 32.005 32.600 -0.226 0.000 1.360 21 M HN 0.559 nan 8.290 nan 0.000 0.404 22 K N 1.091 121.485 120.400 -0.011 0.000 2.026 22 K HA -0.123 4.191 4.320 -0.009 0.000 0.208 22 K C 1.810 178.419 176.600 0.016 0.000 1.048 22 K CA 1.164 57.442 56.287 -0.016 0.000 0.929 22 K CB -0.158 32.337 32.500 -0.009 0.000 0.713 22 K HN 0.296 nan 8.250 nan 0.000 0.439 23 L N 0.360 121.610 121.223 0.046 0.000 2.187 23 L HA -0.171 4.164 4.340 -0.009 0.000 0.213 23 L C 2.364 179.269 176.870 0.058 0.000 1.100 23 L CA 1.245 56.115 54.840 0.050 0.000 0.765 23 L CB -0.393 41.701 42.059 0.058 0.000 0.904 23 L HN 0.393 nan 8.230 nan 0.000 0.437 24 A N -0.827 122.040 122.820 0.078 0.000 2.021 24 A HA 0.023 4.337 4.320 -0.009 0.000 0.216 24 A C 1.955 179.563 177.584 0.040 0.000 1.163 24 A CA 0.749 52.831 52.037 0.075 0.000 0.676 24 A CB -0.014 19.067 19.000 0.135 0.000 0.818 24 A HN 0.423 nan 8.150 nan 0.000 0.453 25 L N -0.765 120.466 121.223 0.014 0.000 2.642 25 L HA 0.076 4.411 4.340 -0.009 0.000 0.233 25 L C 2.272 179.221 176.870 0.132 0.000 1.077 25 L CA 0.742 55.608 54.840 0.044 0.000 0.879 25 L CB -0.246 41.729 42.059 -0.139 0.000 1.151 25 L HN 0.580 nan 8.230 nan 0.000 0.495 26 E N 0.636 120.876 120.200 0.067 0.000 2.085 26 E HA -0.283 4.062 4.350 -0.009 0.000 0.194 26 E C 0.816 177.457 176.600 0.068 0.000 0.994 26 E CA 1.849 58.286 56.400 0.061 0.000 0.801 26 E CB -0.352 29.367 29.700 0.031 0.000 0.743 26 E HN 0.333 nan 8.360 nan 0.000 0.453 27 D N 0.751 121.187 120.400 0.060 0.000 2.354 27 D HA -0.114 4.521 4.640 -0.009 0.000 0.216 27 D C 0.757 177.069 176.300 0.020 0.000 0.970 27 D CA 1.067 55.088 54.000 0.036 0.000 0.905 27 D CB -0.021 40.798 40.800 0.031 0.000 0.903 27 D HN 0.320 nan 8.370 nan 0.000 0.508 28 D N -1.996 118.444 120.400 0.067 0.000 2.448 28 D HA 0.088 4.722 4.640 -0.009 0.000 0.256 28 D C 0.127 176.216 176.300 -0.353 0.000 1.108 28 D CA 0.091 54.029 54.000 -0.104 0.000 0.848 28 D CB 0.849 41.621 40.800 -0.046 0.000 1.281 28 D HN 0.073 nan 8.370 nan 0.000 0.509 29 F N 0.851 120.762 119.950 -0.064 0.000 2.654 29 F HA 0.373 4.893 4.527 -0.011 0.000 0.334 29 F C 0.049 175.801 175.800 -0.079 0.000 1.078 29 F CA -1.155 56.793 58.000 -0.087 0.000 0.986 29 F CB 0.806 39.736 39.000 -0.116 0.000 1.362 29 F HN -0.438 nan 8.300 nan 0.000 0.498 30 D N 1.422 121.885 120.400 0.106 0.000 2.365 30 D HA 0.357 4.991 4.640 -0.009 0.000 0.237 30 D C -0.580 175.730 176.300 0.016 0.000 1.190 30 D CA 0.139 54.159 54.000 0.032 0.000 0.867 30 D CB 1.161 41.958 40.800 -0.006 0.000 1.050 30 D HN 0.061 nan 8.370 nan 0.000 0.491 31 V N 4.088 124.005 119.914 0.004 0.000 2.498 31 V HA 0.315 4.429 4.120 -0.009 0.000 0.279 31 V C 0.480 176.544 176.094 -0.051 0.000 1.048 31 V CA -0.591 61.684 62.300 -0.040 0.000 0.967 31 V CB 1.117 32.916 31.823 -0.040 0.000 0.988 31 V HN 0.309 nan 8.190 nan 0.000 0.473 32 L N 4.047 125.224 121.223 -0.077 0.000 2.346 32 L HA 0.674 5.008 4.340 -0.009 0.000 0.276 32 L C -0.057 176.766 176.870 -0.078 0.000 1.006 32 L CA -0.233 54.565 54.840 -0.071 0.000 0.817 32 L CB 2.108 44.118 42.059 -0.081 0.000 1.272 32 L HN 0.654 nan 8.230 nan 0.000 0.421 33 T N 1.621 116.136 114.554 -0.065 0.000 2.876 33 T HA 0.841 5.186 4.350 -0.009 0.000 0.289 33 T C -1.132 173.527 174.700 -0.068 0.000 1.014 33 T CA -0.322 61.737 62.100 -0.069 0.000 0.986 33 T CB 1.735 70.569 68.868 -0.056 0.000 1.021 33 T HN 0.785 nan 8.240 nan 0.000 0.458 34 A N 3.255 126.026 122.820 -0.082 0.000 2.515 34 A HA 0.593 4.908 4.320 -0.009 0.000 0.298 34 A C 0.393 177.914 177.584 -0.104 0.000 1.059 34 A CA -0.565 51.416 52.037 -0.094 0.000 0.698 34 A CB 1.759 20.688 19.000 -0.118 0.000 1.289 34 A HN 0.773 nan 8.150 nan 0.000 0.404 35 Q N 0.177 119.918 119.800 -0.097 0.000 2.392 35 Q HA 0.299 4.633 4.340 -0.009 0.000 0.203 35 Q C 0.724 176.655 176.000 -0.114 0.000 0.917 35 Q CA 0.867 56.617 55.803 -0.087 0.000 0.939 35 Q CB 0.901 29.604 28.738 -0.059 0.000 1.063 35 Q HN 1.102 nan 8.270 nan 0.000 0.516 36 G N -1.250 107.447 108.800 -0.172 0.000 2.320 36 G HA2 0.332 4.287 3.960 -0.009 0.000 0.296 36 G HA3 0.332 4.287 3.960 -0.009 0.000 0.296 36 G C -0.028 174.647 174.900 -0.374 0.000 1.306 36 G CA -0.317 44.647 45.100 -0.227 0.000 0.836 36 G HN -0.006 nan 8.290 nan 0.000 0.517 37 A N -0.238 122.339 122.820 -0.406 0.000 1.848 37 A HA -0.082 4.232 4.320 -0.009 0.000 0.217 37 A C 2.018 179.431 177.584 -0.286 0.000 1.220 37 A CA 2.651 54.365 52.037 -0.539 0.000 0.645 37 A CB -1.041 17.842 19.000 -0.195 0.000 0.842 37 A HN 0.904 nan 8.150 nan 0.000 0.451 38 E N -0.324 119.811 120.200 -0.108 0.000 2.118 38 E HA -0.180 4.164 4.350 -0.009 0.000 0.195 38 E C 2.156 178.735 176.600 -0.037 0.000 0.992 38 E CA 1.204 57.591 56.400 -0.023 0.000 0.804 38 E CB -0.280 29.417 29.700 -0.006 0.000 0.741 38 E HN 0.537 nan 8.360 nan 0.000 0.458 39 A N 1.027 123.797 122.820 -0.084 0.000 1.902 39 A HA -0.104 4.210 4.320 -0.009 0.000 0.217 39 A C 2.335 179.870 177.584 -0.081 0.000 1.181 39 A CA 1.920 53.912 52.037 -0.074 0.000 0.623 39 A CB -0.596 18.351 19.000 -0.088 0.000 0.818 39 A HN 0.414 nan 8.150 nan 0.000 0.443 40 A N 0.057 122.784 122.820 -0.155 0.000 1.930 40 A HA 0.071 4.385 4.320 -0.009 0.000 0.215 40 A C 2.044 179.637 177.584 0.015 0.000 1.176 40 A CA 1.101 53.063 52.037 -0.126 0.000 0.632 40 A CB -0.574 18.243 19.000 -0.304 0.000 0.819 40 A HN 0.514 nan 8.150 nan 0.000 0.445 41 I N 0.205 120.846 120.570 0.118 0.000 2.194 41 I HA -0.309 3.855 4.170 -0.009 0.000 0.246 41 I C 2.835 179.006 176.117 0.090 0.000 1.093 41 I CA 1.221 62.649 61.300 0.214 0.000 1.355 41 I CB -0.865 37.349 38.000 0.356 0.000 1.046 41 I HN 0.308 nan 8.210 nan 0.000 0.413 42 A N 1.518 124.381 122.820 0.072 0.000 2.054 42 A HA -0.206 4.109 4.320 -0.009 0.000 0.223 42 A C 2.264 179.856 177.584 0.014 0.000 1.169 42 A CA 1.971 54.038 52.037 0.050 0.000 0.655 42 A CB -0.870 18.147 19.000 0.027 0.000 0.812 42 A HN 0.571 nan 8.150 nan 0.000 0.462 43 I N -1.570 118.980 120.570 -0.033 0.000 3.035 43 I HA -0.039 4.125 4.170 -0.009 0.000 0.271 43 I C 1.799 177.846 176.117 -0.117 0.000 1.190 43 I CA 0.418 61.682 61.300 -0.060 0.000 1.472 43 I CB -0.236 37.721 38.000 -0.072 0.000 1.116 43 I HN 0.192 nan 8.210 nan 0.000 0.443 44 L N 0.868 121.941 121.223 -0.249 0.000 2.478 44 L HA -0.076 4.258 4.340 -0.009 0.000 0.223 44 L C 2.459 179.156 176.870 -0.288 0.000 1.140 44 L CA 0.765 55.300 54.840 -0.509 0.000 0.842 44 L CB -0.407 40.927 42.059 -1.209 0.000 0.953 44 L HN 0.301 nan 8.230 nan 0.000 0.452 45 E N 0.778 120.960 120.200 -0.031 0.000 2.006 45 E HA -0.273 4.072 4.350 -0.009 0.000 0.192 45 E C 1.992 178.662 176.600 0.117 0.000 0.993 45 E CA 1.467 57.968 56.400 0.167 0.000 0.808 45 E CB 0.171 29.972 29.700 0.168 0.000 0.764 45 E HN 0.351 nan 8.360 nan 0.000 0.449 46 E N 0.442 120.681 120.200 0.066 0.000 2.051 46 E HA -0.051 4.294 4.350 -0.009 0.000 0.189 46 E C 0.137 176.778 176.600 0.067 0.000 0.979 46 E CA 0.822 57.258 56.400 0.061 0.000 0.803 46 E CB 0.240 29.965 29.700 0.042 0.000 0.761 46 E HN 0.124 nan 8.360 nan 0.000 0.451 47 E N -0.855 119.373 120.200 0.048 0.000 2.232 47 E HA 0.179 4.524 4.350 -0.009 0.000 0.265 47 E C -1.096 175.580 176.600 0.127 0.000 1.001 47 E CA -0.731 55.714 56.400 0.074 0.000 0.870 47 E CB 0.670 30.385 29.700 0.025 0.000 1.175 47 E HN 0.142 nan 8.360 nan 0.000 0.407 48 W N 1.721 122.986 121.300 -0.058 0.000 2.429 48 W HA 0.425 5.082 4.660 -0.005 0.000 0.314 48 W C -1.372 175.079 176.519 -0.113 0.000 1.062 48 W CA -0.690 56.618 57.345 -0.062 0.000 1.211 48 W CB 0.754 30.211 29.460 -0.005 0.000 1.305 48 W HN 0.070 nan 8.180 nan 0.000 0.476 49 V N 7.587 127.204 119.914 -0.495 0.000 2.483 49 V HA 0.152 4.266 4.120 -0.009 0.000 0.297 49 V C 0.709 176.320 176.094 -0.805 0.000 1.027 49 V CA -0.548 61.402 62.300 -0.583 0.000 0.855 49 V CB 1.644 33.254 31.823 -0.355 0.000 0.995 49 V HN 0.690 nan 8.190 nan 0.000 0.424 50 Q N 3.778 122.964 119.800 -1.023 0.000 2.297 50 Q HA 0.251 4.585 4.340 -0.009 0.000 0.203 50 Q C 0.052 175.620 176.000 -0.720 0.000 0.931 50 Q CA 0.628 55.566 55.803 -1.441 0.000 0.885 50 Q CB 0.640 28.262 28.738 -1.860 0.000 0.991 50 Q HN 0.487 nan 8.270 nan 0.000 0.498 51 V N 1.411 121.040 119.914 -0.474 0.000 2.760 51 V HA 0.478 4.593 4.120 -0.009 0.000 0.309 51 V C -0.919 175.026 176.094 -0.248 0.000 1.077 51 V CA -0.793 61.325 62.300 -0.302 0.000 0.910 51 V CB 2.158 33.806 31.823 -0.291 0.000 1.008 51 V HN 0.199 nan 8.190 nan 0.000 0.424 52 I N 4.715 125.184 120.570 -0.168 0.000 2.608 52 I HA 0.599 4.763 4.170 -0.009 0.000 0.295 52 I C -0.975 175.090 176.117 -0.086 0.000 1.049 52 I CA -0.590 60.641 61.300 -0.115 0.000 1.063 52 I CB 2.277 40.246 38.000 -0.053 0.000 1.248 52 I HN 0.422 nan 8.210 nan 0.000 0.424 53 I N 4.689 125.203 120.570 -0.093 0.000 2.498 53 I HA 0.427 4.591 4.170 -0.009 0.000 0.290 53 I C -1.000 175.094 176.117 -0.039 0.000 1.032 53 I CA -0.474 60.771 61.300 -0.092 0.000 1.073 53 I CB 2.123 40.009 38.000 -0.191 0.000 1.251 53 I HN 0.479 nan 8.210 nan 0.000 0.426 54 C N 4.425 123.729 119.300 0.007 0.000 2.397 54 C HA 0.306 4.761 4.460 -0.009 0.000 0.325 54 C C -0.169 174.841 174.990 0.033 0.000 1.201 54 C CA -0.503 58.544 59.018 0.049 0.000 1.377 54 C CB 1.102 28.946 27.740 0.173 0.000 2.038 54 C HN 0.725 nan 8.230 nan 0.000 0.457 55 D N 2.251 122.657 120.400 0.010 0.000 2.525 55 D HA 0.006 4.641 4.640 -0.009 0.000 0.235 55 D C 0.861 177.199 176.300 0.062 0.000 1.137 55 D CA 0.724 54.747 54.000 0.037 0.000 0.868 55 D CB 1.016 41.831 40.800 0.025 0.000 1.180 55 D HN 0.673 nan 8.370 nan 0.000 0.465 56 Q N 3.063 122.919 119.800 0.093 0.000 2.089 56 Q HA 0.008 4.343 4.340 -0.009 0.000 0.195 56 Q C 0.144 176.173 176.000 0.049 0.000 0.963 56 Q CA 1.209 57.066 55.803 0.090 0.000 0.834 56 Q CB 0.276 29.090 28.738 0.126 0.000 0.906 56 Q HN 0.312 nan 8.270 nan 0.000 0.452 57 R N 1.141 121.670 120.500 0.049 0.000 2.609 57 R HA 0.224 4.558 4.340 -0.009 0.000 0.271 57 R C -0.539 175.762 176.300 0.002 0.000 1.403 57 R CA 0.303 56.390 56.100 -0.022 0.000 1.138 57 R CB -0.612 29.635 30.300 -0.088 0.000 1.142 57 R HN 0.371 nan 8.270 nan 0.000 0.559 58 M N 2.833 122.427 119.600 -0.011 0.000 2.327 58 M HA 0.344 4.819 4.480 -0.009 0.000 0.298 58 M C -2.316 173.971 176.300 -0.021 0.000 1.065 58 M CA -2.135 53.157 55.300 -0.014 0.000 0.916 58 M CB 2.818 35.403 32.600 -0.026 0.000 1.630 58 M HN 0.003 nan 8.290 nan 0.000 0.442 59 P HA 0.122 nan 4.420 nan 0.000 0.264 59 P C 0.623 177.911 177.300 -0.019 0.000 1.183 59 P CA 1.058 64.147 63.100 -0.017 0.000 0.763 59 P CB 0.513 32.206 31.700 -0.013 0.000 0.807 60 G N 2.905 111.697 108.800 -0.014 0.000 3.127 60 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.280 60 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.280 60 G C -0.041 174.857 174.900 -0.004 0.000 1.491 60 G CA -0.165 44.930 45.100 -0.009 0.000 1.029 60 G HN 0.746 nan 8.290 nan 0.000 0.582 61 R N 2.257 122.755 120.500 -0.004 0.000 2.346 61 R HA 0.564 4.898 4.340 -0.009 0.000 0.311 61 R C 0.675 176.986 176.300 0.019 0.000 0.983 61 R CA 0.348 56.458 56.100 0.016 0.000 0.880 61 R CB 0.859 31.178 30.300 0.031 0.000 1.100 61 R HN 0.791 nan 8.270 nan 0.000 0.453 62 T N 0.745 115.322 114.554 0.039 0.000 2.899 62 T HA 0.167 4.512 4.350 -0.009 0.000 0.295 62 T C 1.566 176.327 174.700 0.102 0.000 1.033 62 T CA -0.334 61.795 62.100 0.049 0.000 1.084 62 T CB 1.626 70.517 68.868 0.038 0.000 0.979 62 T HN 0.672 nan 8.240 nan 0.000 0.532 63 G N 1.202 110.065 108.800 0.106 0.000 2.649 63 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.220 63 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.220 63 G C 1.601 176.605 174.900 0.173 0.000 1.189 63 G CA 1.836 47.038 45.100 0.170 0.000 0.777 63 G HN 1.253 nan 8.290 nan 0.000 0.602 64 V N -0.590 119.389 119.914 0.108 0.000 2.392 64 V HA -0.171 3.943 4.120 -0.009 0.000 0.249 64 V C 2.233 178.372 176.094 0.074 0.000 1.059 64 V CA 2.718 65.062 62.300 0.073 0.000 1.051 64 V CB -0.695 31.154 31.823 0.043 0.000 0.658 64 V HN 0.298 nan 8.190 nan 0.000 0.455 65 D N -0.177 120.282 120.400 0.097 0.000 2.075 65 D HA -0.157 4.478 4.640 -0.009 0.000 0.196 65 D C 1.814 178.207 176.300 0.155 0.000 0.985 65 D CA 1.445 55.506 54.000 0.101 0.000 0.834 65 D CB -0.390 40.466 40.800 0.093 0.000 0.987 65 D HN 0.361 nan 8.370 nan 0.000 0.452 66 F N 1.279 121.251 119.950 0.037 0.000 2.053 66 F HA -0.277 4.245 4.527 -0.007 0.000 0.295 66 F C 2.037 177.881 175.800 0.072 0.000 1.102 66 F CA 1.678 59.710 58.000 0.052 0.000 1.225 66 F CB -0.886 38.137 39.000 0.037 0.000 0.961 66 F HN 0.061 nan 8.300 nan 0.000 0.495 67 L N -0.206 120.969 121.223 -0.080 0.000 2.201 67 L HA -0.168 4.167 4.340 -0.009 0.000 0.212 67 L C 2.518 179.326 176.870 -0.103 0.000 1.105 67 L CA 1.476 56.193 54.840 -0.205 0.000 0.775 67 L CB -1.236 40.788 42.059 -0.059 0.000 0.913 67 L HN 0.409 nan 8.230 nan 0.000 0.440 68 T N -2.631 111.901 114.554 -0.036 0.000 2.788 68 T HA -0.276 4.069 4.350 -0.009 0.000 0.268 68 T C 1.665 176.350 174.700 -0.025 0.000 1.044 68 T CA 1.595 63.682 62.100 -0.021 0.000 1.139 68 T CB -0.220 68.648 68.868 0.000 0.000 0.867 68 T HN 0.499 nan 8.240 nan 0.000 0.454 69 E N 0.741 120.926 120.200 -0.024 0.000 2.076 69 E HA -0.075 4.270 4.350 -0.009 0.000 0.190 69 E C 2.256 178.854 176.600 -0.004 0.000 0.979 69 E CA 0.874 57.269 56.400 -0.009 0.000 0.807 69 E CB -0.218 29.513 29.700 0.051 0.000 0.761 69 E HN 0.398 nan 8.360 nan 0.000 0.454 70 V N 2.281 122.161 119.914 -0.057 0.000 2.282 70 V HA -0.343 3.772 4.120 -0.009 0.000 0.249 70 V C 2.740 178.913 176.094 0.132 0.000 1.057 70 V CA 2.363 64.712 62.300 0.080 0.000 1.032 70 V CB -0.966 30.688 31.823 -0.282 0.000 0.645 70 V HN 0.378 nan 8.190 nan 0.000 0.447 71 R N 0.146 120.662 120.500 0.027 0.000 2.103 71 R HA -0.264 4.070 4.340 -0.009 0.000 0.242 71 R C 2.203 178.517 176.300 0.023 0.000 1.142 71 R CA 2.442 58.567 56.100 0.042 0.000 0.960 71 R CB -0.231 30.073 30.300 0.006 0.000 0.858 71 R HN 0.657 nan 8.270 nan 0.000 0.439 72 E N -0.606 119.580 120.200 -0.023 0.000 2.086 72 E HA -0.071 4.274 4.350 -0.009 0.000 0.190 72 E C 2.209 178.705 176.600 -0.172 0.000 0.975 72 E CA 0.796 57.151 56.400 -0.075 0.000 0.813 72 E CB 0.209 29.863 29.700 -0.077 0.000 0.768 72 E HN 0.327 nan 8.360 nan 0.000 0.457 73 R N -0.846 119.470 120.500 -0.306 0.000 2.173 73 R HA 0.051 4.385 4.340 -0.009 0.000 0.208 73 R C 0.153 175.941 176.300 -0.853 0.000 1.035 73 R CA 0.560 56.183 56.100 -0.797 0.000 1.004 73 R CB 0.517 29.909 30.300 -1.513 0.000 0.917 73 R HN 0.156 nan 8.270 nan 0.000 0.462 74 W N 0.261 121.574 121.300 0.022 0.000 1.949 74 W HA 0.287 4.940 4.660 -0.012 0.000 0.299 74 W C -2.534 174.027 176.519 0.070 0.000 0.959 74 W CA -1.737 55.644 57.345 0.059 0.000 1.665 74 W CB 1.059 30.559 29.460 0.066 0.000 1.829 74 W HN -0.060 nan 8.180 nan 0.000 0.375 75 P HA -0.101 nan 4.420 nan 0.000 0.229 75 P C 1.048 178.463 177.300 0.191 0.000 1.160 75 P CA 1.445 64.641 63.100 0.161 0.000 0.777 75 P CB 0.379 32.134 31.700 0.091 0.000 0.814 76 E N -0.834 119.511 120.200 0.242 0.000 2.515 76 E HA -0.008 4.336 4.350 -0.009 0.000 0.201 76 E C -0.065 176.758 176.600 0.371 0.000 1.071 76 E CA 0.576 57.141 56.400 0.275 0.000 0.880 76 E CB -0.361 29.555 29.700 0.360 0.000 0.828 76 E HN 0.238 nan 8.360 nan 0.000 0.540 77 T N 0.744 115.461 114.554 0.273 0.000 2.797 77 T HA 0.290 4.634 4.350 -0.009 0.000 0.279 77 T C -0.177 174.577 174.700 0.091 0.000 0.991 77 T CA -0.579 61.623 62.100 0.170 0.000 0.979 77 T CB 2.226 71.149 68.868 0.091 0.000 0.943 77 T HN -0.227 nan 8.240 nan 0.000 0.444 78 V N 4.827 124.731 119.914 -0.016 0.000 2.461 78 V HA 0.350 4.464 4.120 -0.009 0.000 0.275 78 V C 0.442 176.505 176.094 -0.052 0.000 1.047 78 V CA -0.513 61.671 62.300 -0.194 0.000 0.955 78 V CB 0.481 32.152 31.823 -0.255 0.000 0.988 78 V HN 0.701 nan 8.190 nan 0.000 0.471 79 R N 5.362 125.981 120.500 0.199 0.000 2.346 79 R HA 0.769 5.104 4.340 -0.009 0.000 0.311 79 R C -0.948 175.494 176.300 0.236 0.000 0.983 79 R CA -0.424 55.806 56.100 0.217 0.000 0.880 79 R CB 1.671 32.083 30.300 0.186 0.000 1.100 79 R HN 0.598 nan 8.270 nan 0.000 0.453 80 I N 3.437 124.063 120.570 0.093 0.000 2.619 80 I HA 0.358 4.523 4.170 -0.009 0.000 0.292 80 I C -0.666 175.482 176.117 0.050 0.000 1.100 80 I CA -1.020 60.319 61.300 0.065 0.000 1.043 80 I CB 1.983 39.972 38.000 -0.019 0.000 1.239 80 I HN 0.356 nan 8.210 nan 0.000 0.420 81 I N 6.140 126.760 120.570 0.082 0.000 2.676 81 I HA 0.543 4.707 4.170 -0.009 0.000 0.309 81 I C -0.252 175.885 176.117 0.035 0.000 0.990 81 I CA -0.890 60.470 61.300 0.101 0.000 1.168 81 I CB 1.917 40.030 38.000 0.189 0.000 1.343 81 I HN 0.396 nan 8.210 nan 0.000 0.482 82 I N 0.770 121.354 120.570 0.023 0.000 2.571 82 I HA 0.518 4.682 4.170 -0.009 0.000 0.289 82 I C -0.534 175.602 176.117 0.032 0.000 1.115 82 I CA -0.378 60.882 61.300 -0.067 0.000 1.045 82 I CB 2.113 40.044 38.000 -0.114 0.000 1.238 82 I HN 0.334 nan 8.210 nan 0.000 0.424 83 T N 3.009 117.566 114.554 0.004 0.000 2.912 83 T HA 0.594 4.939 4.350 -0.009 0.000 0.299 83 T C 0.665 175.424 174.700 0.098 0.000 1.052 83 T CA -0.094 62.102 62.100 0.160 0.000 0.996 83 T CB 1.852 70.931 68.868 0.351 0.000 1.070 83 T HN 0.901 nan 8.240 nan 0.000 0.465 84 G N 1.543 110.392 108.800 0.082 0.000 2.796 84 G HA2 0.101 4.056 3.960 -0.009 0.000 0.210 84 G HA3 0.101 4.056 3.960 -0.009 0.000 0.210 84 G C -0.049 174.721 174.900 -0.215 0.000 1.146 84 G CA 0.093 45.120 45.100 -0.121 0.000 0.779 84 G HN 0.702 nan 8.290 nan 0.000 0.535 85 Y N 2.303 122.662 120.300 0.097 0.000 2.812 85 Y HA 0.270 4.814 4.550 -0.010 0.000 0.354 85 Y C 1.892 177.868 175.900 0.127 0.000 1.276 85 Y CA -0.292 57.864 58.100 0.092 0.000 1.639 85 Y CB -0.206 38.298 38.460 0.074 0.000 1.741 85 Y HN 0.110 nan 8.280 nan 0.000 0.479 86 T N -4.708 109.986 114.554 0.233 0.000 3.118 86 T HA -0.110 4.234 4.350 -0.009 0.000 0.260 86 T C 1.231 176.039 174.700 0.180 0.000 1.139 86 T CA 0.895 63.167 62.100 0.287 0.000 1.085 86 T CB 0.069 69.122 68.868 0.309 0.000 0.934 86 T HN 0.302 nan 8.240 nan 0.000 0.518 87 D N 2.340 122.825 120.400 0.142 0.000 2.349 87 D HA 0.036 4.671 4.640 -0.009 0.000 0.215 87 D C 0.628 176.966 176.300 0.065 0.000 1.016 87 D CA 0.058 54.113 54.000 0.091 0.000 0.870 87 D CB -0.025 40.824 40.800 0.081 0.000 0.917 87 D HN 0.588 nan 8.370 nan 0.000 0.524 88 S N -0.861 114.882 115.700 0.072 0.000 2.513 88 S HA 0.573 5.038 4.470 -0.009 0.000 0.276 88 S C 1.076 175.676 174.600 0.001 0.000 1.254 88 S CA -0.230 57.993 58.200 0.039 0.000 1.053 88 S CB 1.946 65.173 63.200 0.045 0.000 0.958 88 S HN 0.087 nan 8.310 nan 0.000 0.491 89 A N 3.743 126.558 122.820 -0.008 0.000 1.903 89 A HA 0.083 4.397 4.320 -0.009 0.000 0.213 89 A C 2.261 179.825 177.584 -0.032 0.000 1.185 89 A CA 1.107 53.128 52.037 -0.027 0.000 0.628 89 A CB -1.398 17.591 19.000 -0.019 0.000 0.830 89 A HN 0.891 nan 8.150 nan 0.000 0.446 90 S N 0.265 115.954 115.700 -0.019 0.000 2.378 90 S HA -0.379 4.085 4.470 -0.009 0.000 0.229 90 S C 2.047 176.631 174.600 -0.026 0.000 1.052 90 S CA 2.093 60.281 58.200 -0.019 0.000 1.084 90 S CB -0.711 62.482 63.200 -0.012 0.000 0.950 90 S HN 0.690 nan 8.310 nan 0.000 0.440 91 M N 1.134 120.720 119.600 -0.024 0.000 2.115 91 M HA -0.195 4.279 4.480 -0.009 0.000 0.258 91 M C 2.016 178.277 176.300 -0.066 0.000 1.071 91 M CA 1.899 57.183 55.300 -0.028 0.000 1.100 91 M CB -0.376 32.220 32.600 -0.006 0.000 1.292 91 M HN 0.212 nan 8.290 nan 0.000 0.415 92 M N 0.601 120.136 119.600 -0.108 0.000 2.106 92 M HA -0.178 4.297 4.480 -0.009 0.000 0.259 92 M C 2.502 178.737 176.300 -0.108 0.000 1.068 92 M CA 2.046 57.246 55.300 -0.166 0.000 1.100 92 M CB -2.098 30.393 32.600 -0.183 0.000 1.351 92 M HN 0.584 nan 8.290 nan 0.000 0.404 93 A N 0.437 123.213 122.820 -0.072 0.000 1.865 93 A HA -0.052 4.262 4.320 -0.009 0.000 0.217 93 A C 2.518 180.075 177.584 -0.045 0.000 1.191 93 A CA 2.603 54.609 52.037 -0.052 0.000 0.623 93 A CB -1.095 17.883 19.000 -0.037 0.000 0.826 93 A HN 0.498 nan 8.150 nan 0.000 0.444 94 A N 0.144 122.941 122.820 -0.038 0.000 1.865 94 A HA -0.158 4.157 4.320 -0.009 0.000 0.217 94 A C 2.134 179.698 177.584 -0.033 0.000 1.191 94 A CA 1.697 53.718 52.037 -0.027 0.000 0.623 94 A CB -0.774 18.217 19.000 -0.016 0.000 0.826 94 A HN 0.532 nan 8.150 nan 0.000 0.444 95 I N 0.086 120.628 120.570 -0.047 0.000 2.151 95 I HA -0.291 3.873 4.170 -0.009 0.000 0.243 95 I C 1.636 177.717 176.117 -0.059 0.000 1.080 95 I CA 1.516 62.785 61.300 -0.051 0.000 1.339 95 I CB -0.636 37.308 38.000 -0.093 0.000 1.039 95 I HN 0.326 nan 8.210 nan 0.000 0.409 96 N N 0.611 119.270 118.700 -0.068 0.000 2.550 96 N HA -0.103 4.632 4.740 -0.009 0.000 0.186 96 N C 1.133 176.614 175.510 -0.049 0.000 1.110 96 N CA 0.825 53.837 53.050 -0.062 0.000 0.912 96 N CB -0.183 38.267 38.487 -0.063 0.000 0.968 96 N HN 0.438 nan 8.380 nan 0.000 0.448 97 D N 0.635 121.009 120.400 -0.043 0.000 2.269 97 D HA 0.079 4.714 4.640 -0.009 0.000 0.220 97 D C 0.992 177.268 176.300 -0.039 0.000 0.962 97 D CA 0.238 54.217 54.000 -0.035 0.000 0.884 97 D CB -0.110 40.675 40.800 -0.026 0.000 1.023 97 D HN 0.090 nan 8.370 nan 0.000 0.484 98 A N 0.486 123.281 122.820 -0.040 0.000 2.433 98 A HA 0.408 4.723 4.320 -0.009 0.000 0.250 98 A C 1.062 178.597 177.584 -0.083 0.000 1.113 98 A CA 0.571 52.579 52.037 -0.049 0.000 0.794 98 A CB 0.004 18.981 19.000 -0.037 0.000 1.067 98 A HN 0.185 nan 8.150 nan 0.000 0.510 99 G N 0.066 108.800 108.800 -0.111 0.000 3.860 99 G HA2 0.489 4.444 3.960 -0.009 0.000 0.269 99 G HA3 0.489 4.444 3.960 -0.009 0.000 0.269 99 G C -0.300 174.357 174.900 -0.406 0.000 1.112 99 G CA -0.254 44.726 45.100 -0.200 0.000 1.674 99 G HN 0.500 nan 8.290 nan 0.000 0.628 100 I N 0.940 121.330 120.570 -0.301 0.000 2.330 100 I HA 0.258 4.422 4.170 -0.009 0.000 0.289 100 I C 0.730 176.714 176.117 -0.222 0.000 1.001 100 I CA -0.846 60.302 61.300 -0.253 0.000 1.193 100 I CB 1.561 39.527 38.000 -0.057 0.000 1.345 100 I HN 0.376 nan 8.210 nan 0.000 0.461 101 H N 3.393 122.486 119.070 0.038 0.000 2.372 101 H HA 0.083 4.633 4.556 -0.010 0.000 0.301 101 H C -0.156 175.204 175.328 0.053 0.000 1.065 101 H CA 0.704 56.776 56.048 0.039 0.000 1.364 101 H CB 0.058 29.839 29.762 0.032 0.000 1.406 101 H HN 0.480 nan 8.280 nan 0.000 0.521 102 Q N -0.170 119.742 119.800 0.187 0.000 2.397 102 Q HA 0.411 4.746 4.340 -0.009 0.000 0.275 102 Q C -1.600 174.508 176.000 0.179 0.000 1.090 102 Q CA -0.786 55.104 55.803 0.145 0.000 0.809 102 Q CB 2.781 31.566 28.738 0.078 0.000 1.362 102 Q HN 0.307 nan 8.270 nan 0.000 0.431 103 F N 2.324 122.285 119.950 0.017 0.000 2.536 103 F HA 0.694 5.215 4.527 -0.010 0.000 0.322 103 F C -2.086 173.723 175.800 0.014 0.000 1.144 103 F CA -0.778 57.230 58.000 0.015 0.000 0.924 103 F CB 0.818 39.830 39.000 0.020 0.000 1.181 103 F HN 0.450 nan 8.300 nan 0.000 0.438 104 L N 4.407 125.262 121.223 -0.613 0.000 2.334 104 L HA 0.653 4.988 4.340 -0.009 0.000 0.272 104 L C 0.306 176.729 176.870 -0.745 0.000 1.020 104 L CA -1.118 53.370 54.840 -0.586 0.000 0.812 104 L CB 2.059 43.934 42.059 -0.306 0.000 1.264 104 L HN 0.771 nan 8.230 nan 0.000 0.439 105 T N -1.157 113.101 114.554 -0.492 0.000 2.909 105 T HA 0.408 4.753 4.350 -0.009 0.000 0.286 105 T C -0.264 174.429 174.700 -0.012 0.000 1.002 105 T CA -0.883 61.061 62.100 -0.260 0.000 1.074 105 T CB 1.167 69.959 68.868 -0.127 0.000 0.984 105 T HN 0.491 nan 8.240 nan 0.000 0.495 106 K N 3.473 123.906 120.400 0.054 0.000 2.172 106 K HA 0.530 4.844 4.320 -0.009 0.000 0.276 106 K C -2.131 174.483 176.600 0.024 0.000 1.013 106 K CA -1.590 54.793 56.287 0.159 0.000 0.913 106 K CB 1.078 33.658 32.500 0.134 0.000 1.055 106 K HN 0.561 nan 8.250 nan 0.000 0.461 107 P HA 0.454 nan 4.420 nan 0.000 0.325 107 P C -1.351 175.945 177.300 -0.007 0.000 1.298 107 P CA -0.779 62.217 63.100 -0.173 0.000 0.771 107 P CB 0.685 32.198 31.700 -0.311 0.000 1.389 108 W N -2.584 118.706 121.300 -0.017 0.000 3.479 108 W HA 0.328 4.984 4.660 -0.007 0.000 0.304 108 W C -1.346 175.194 176.519 0.036 0.000 1.243 108 W CA -0.532 56.813 57.345 0.000 0.000 1.202 108 W CB -0.286 29.153 29.460 -0.036 0.000 1.346 108 W HN 0.362 nan 8.180 nan 0.000 0.539 109 H N 4.173 123.376 119.070 0.222 0.000 2.929 109 H HA 0.135 4.685 4.556 -0.009 0.000 0.317 109 H C -1.452 174.043 175.328 0.279 0.000 1.031 109 H CA -0.228 55.917 56.048 0.161 0.000 1.466 109 H CB 1.148 30.965 29.762 0.091 0.000 1.482 109 H HN -0.042 nan 8.280 nan 0.000 0.561 110 P HA -0.253 nan 4.420 nan 0.000 0.221 110 P C 0.745 178.068 177.300 0.039 0.000 1.151 110 P CA 1.713 64.822 63.100 0.015 0.000 0.843 110 P CB 0.361 31.925 31.700 -0.226 0.000 0.778 111 E N -2.494 117.762 120.200 0.094 0.000 2.490 111 E HA -0.018 4.326 4.350 -0.009 0.000 0.209 111 E C 1.821 178.540 176.600 0.197 0.000 0.971 111 E CA 0.094 56.614 56.400 0.200 0.000 0.988 111 E CB -0.045 29.843 29.700 0.313 0.000 1.029 111 E HN 0.021 nan 8.360 nan 0.000 0.496 112 Q N 0.124 120.064 119.800 0.233 0.000 2.141 112 Q HA 0.059 4.394 4.340 -0.009 0.000 0.194 112 Q C 1.975 178.017 176.000 0.070 0.000 0.975 112 Q CA 0.938 56.832 55.803 0.152 0.000 0.834 112 Q CB -0.488 28.364 28.738 0.190 0.000 0.916 112 Q HN 0.345 nan 8.270 nan 0.000 0.484 113 L N 0.957 122.220 121.223 0.067 0.000 2.051 113 L HA -0.162 4.173 4.340 -0.009 0.000 0.214 113 L C 2.081 178.868 176.870 -0.137 0.000 1.076 113 L CA 1.995 56.757 54.840 -0.130 0.000 0.758 113 L CB -0.990 40.879 42.059 -0.316 0.000 0.890 113 L HN 0.566 nan 8.230 nan 0.000 0.433 114 L N -0.256 120.945 121.223 -0.036 0.000 2.129 114 L HA -0.194 4.141 4.340 -0.009 0.000 0.212 114 L C 2.600 179.481 176.870 0.017 0.000 1.087 114 L CA 2.282 57.117 54.840 -0.009 0.000 0.757 114 L CB -0.892 41.206 42.059 0.064 0.000 0.896 114 L HN 0.325 nan 8.230 nan 0.000 0.434 115 S N -1.530 114.185 115.700 0.024 0.000 2.371 115 S HA -0.080 4.385 4.470 -0.009 0.000 0.221 115 S C 1.958 176.563 174.600 0.009 0.000 1.036 115 S CA 0.993 59.217 58.200 0.040 0.000 0.965 115 S CB -0.262 62.967 63.200 0.047 0.000 0.845 115 S HN 0.667 nan 8.310 nan 0.000 0.475 116 S N 2.126 117.808 115.700 -0.030 0.000 2.407 116 S HA -0.154 4.311 4.470 -0.009 0.000 0.235 116 S C 2.067 176.618 174.600 -0.083 0.000 1.036 116 S CA 1.207 59.375 58.200 -0.054 0.000 1.013 116 S CB -0.698 62.449 63.200 -0.088 0.000 0.820 116 S HN 0.662 nan 8.310 nan 0.000 0.476 117 A N 2.087 124.826 122.820 -0.136 0.000 1.855 117 A HA -0.078 4.236 4.320 -0.009 0.000 0.215 117 A C 2.218 179.799 177.584 -0.004 0.000 1.191 117 A CA 1.311 53.201 52.037 -0.245 0.000 0.613 117 A CB -0.541 18.144 19.000 -0.524 0.000 0.829 117 A HN 0.408 nan 8.150 nan 0.000 0.442 118 R N -0.459 120.161 120.500 0.201 0.000 2.105 118 R HA -0.153 4.182 4.340 -0.009 0.000 0.239 118 R C 2.073 178.461 176.300 0.147 0.000 1.135 118 R CA 1.490 57.772 56.100 0.304 0.000 0.967 118 R CB -0.489 29.928 30.300 0.195 0.000 0.861 118 R HN 0.678 nan 8.270 nan 0.000 0.442 119 N N 0.409 119.157 118.700 0.079 0.000 2.002 119 N HA -0.261 4.473 4.740 -0.009 0.000 0.199 119 N C 1.780 177.315 175.510 0.041 0.000 1.067 119 N CA 2.183 55.261 53.050 0.046 0.000 0.870 119 N CB -0.320 38.180 38.487 0.022 0.000 1.073 119 N HN 0.218 nan 8.380 nan 0.000 0.432 120 A N 0.442 123.265 122.820 0.005 0.000 1.923 120 A HA -0.309 4.005 4.320 -0.009 0.000 0.222 120 A C 2.236 179.849 177.584 0.048 0.000 1.258 120 A CA 2.778 54.802 52.037 -0.022 0.000 0.670 120 A CB -1.559 17.387 19.000 -0.089 0.000 0.834 120 A HN 0.496 nan 8.150 nan 0.000 0.470 121 A N -1.639 121.239 122.820 0.098 0.000 1.969 121 A HA -0.074 4.240 4.320 -0.009 0.000 0.218 121 A C 2.248 179.947 177.584 0.192 0.000 1.169 121 A CA 1.408 53.542 52.037 0.162 0.000 0.635 121 A CB -0.401 18.749 19.000 0.250 0.000 0.810 121 A HN 0.561 nan 8.150 nan 0.000 0.445 122 R N -1.371 119.204 120.500 0.124 0.000 2.073 122 R HA -0.074 4.261 4.340 -0.009 0.000 0.229 122 R C 2.308 178.653 176.300 0.075 0.000 1.120 122 R CA 1.611 57.763 56.100 0.088 0.000 0.967 122 R CB -0.358 29.976 30.300 0.057 0.000 0.862 122 R HN 0.678 nan 8.270 nan 0.000 0.436 123 M N 0.146 119.785 119.600 0.066 0.000 2.108 123 M HA -0.213 4.262 4.480 -0.009 0.000 0.261 123 M C 1.940 178.266 176.300 0.043 0.000 1.066 123 M CA 1.776 57.097 55.300 0.035 0.000 1.107 123 M CB -0.284 32.318 32.600 0.004 0.000 1.356 123 M HN 0.168 nan 8.290 nan 0.000 0.406 124 F N 0.136 120.053 119.950 -0.054 0.000 2.216 124 F HA -0.123 4.402 4.527 -0.002 0.000 0.300 124 F C 1.860 177.657 175.800 -0.005 0.000 1.085 124 F CA 1.961 59.931 58.000 -0.050 0.000 1.326 124 F CB -0.789 38.167 39.000 -0.074 0.000 1.027 124 F HN 0.093 nan 8.300 nan 0.000 0.497 125 T N 1.772 116.278 114.554 -0.079 0.000 2.737 125 T HA -0.104 4.240 4.350 -0.009 0.000 0.265 125 T C 2.133 176.744 174.700 -0.148 0.000 1.038 125 T CA 1.542 63.550 62.100 -0.154 0.000 1.144 125 T CB -0.401 68.494 68.868 0.044 0.000 0.866 125 T HN 0.228 nan 8.240 nan 0.000 0.434 126 L N 0.717 121.895 121.223 -0.074 0.000 1.956 126 L HA -0.195 4.139 4.340 -0.009 0.000 0.216 126 L C 3.064 179.882 176.870 -0.086 0.000 1.073 126 L CA 1.784 56.589 54.840 -0.058 0.000 0.762 126 L CB -0.955 41.089 42.059 -0.025 0.000 0.889 126 L HN 0.272 nan 8.230 nan 0.000 0.433 127 A N -0.241 122.523 122.820 -0.094 0.000 1.940 127 A HA -0.324 3.991 4.320 -0.009 0.000 0.221 127 A C 2.381 179.888 177.584 -0.128 0.000 1.190 127 A CA 2.421 54.405 52.037 -0.089 0.000 0.647 127 A CB -0.737 18.221 19.000 -0.071 0.000 0.821 127 A HN 0.411 nan 8.150 nan 0.000 0.457 128 R N -0.823 119.530 120.500 -0.247 0.000 2.090 128 R HA -0.109 4.226 4.340 -0.009 0.000 0.228 128 R C 2.249 178.469 176.300 -0.133 0.000 1.110 128 R CA 1.573 57.526 56.100 -0.246 0.000 0.973 128 R CB -0.169 29.836 30.300 -0.492 0.000 0.869 128 R HN 0.771 nan 8.270 nan 0.000 0.440 129 E N -0.273 119.860 120.200 -0.113 0.000 2.170 129 E HA -0.149 4.196 4.350 -0.009 0.000 0.191 129 E C 1.453 178.027 176.600 -0.044 0.000 0.981 129 E CA 0.758 57.121 56.400 -0.060 0.000 0.830 129 E CB -0.003 29.671 29.700 -0.044 0.000 0.775 129 E HN 0.231 nan 8.360 nan 0.000 0.470 130 N N 0.695 119.367 118.700 -0.047 0.000 2.334 130 N HA -0.214 4.521 4.740 -0.009 0.000 0.187 130 N C 1.642 177.137 175.510 -0.025 0.000 1.016 130 N CA 1.378 54.410 53.050 -0.030 0.000 0.879 130 N CB 0.094 38.564 38.487 -0.028 0.000 0.965 130 N HN 0.278 nan 8.380 nan 0.000 0.438 131 E N -0.269 119.912 120.200 -0.032 0.000 2.127 131 E HA -0.057 4.287 4.350 -0.009 0.000 0.191 131 E C 1.967 178.556 176.600 -0.019 0.000 0.964 131 E CA -0.011 56.376 56.400 -0.022 0.000 0.832 131 E CB 0.059 29.746 29.700 -0.022 0.000 0.790 131 E HN 0.259 nan 8.360 nan 0.000 0.465 132 R N 0.791 121.277 120.500 -0.024 0.000 2.115 132 R HA -0.202 4.132 4.340 -0.009 0.000 0.239 132 R C 2.549 178.840 176.300 -0.014 0.000 1.133 132 R CA 1.834 57.923 56.100 -0.019 0.000 0.935 132 R CB -0.462 29.826 30.300 -0.021 0.000 0.853 132 R HN 0.172 nan 8.270 nan 0.000 0.433 133 L N 0.065 121.279 121.223 -0.015 0.000 1.978 133 L HA -0.300 4.035 4.340 -0.009 0.000 0.218 133 L C 2.572 179.436 176.870 -0.009 0.000 1.075 133 L CA 1.930 56.764 54.840 -0.011 0.000 0.767 133 L CB -0.776 41.277 42.059 -0.011 0.000 0.890 133 L HN 0.278 nan 8.230 nan 0.000 0.434 134 S N 0.327 116.022 115.700 -0.009 0.000 2.398 134 S HA -0.213 4.251 4.470 -0.009 0.000 0.220 134 S C 1.956 176.552 174.600 -0.007 0.000 1.038 134 S CA 1.563 59.758 58.200 -0.007 0.000 1.080 134 S CB -0.722 62.474 63.200 -0.007 0.000 1.039 134 S HN 0.272 nan 8.310 nan 0.000 0.419 135 L N 1.342 122.560 121.223 -0.008 0.000 2.058 135 L HA -0.289 4.045 4.340 -0.009 0.000 0.226 135 L C 2.632 179.498 176.870 -0.008 0.000 1.089 135 L CA 1.862 56.697 54.840 -0.008 0.000 0.799 135 L CB -0.774 41.280 42.059 -0.009 0.000 0.900 135 L HN 0.453 nan 8.230 nan 0.000 0.442 136 E N -0.868 119.328 120.200 -0.008 0.000 2.285 136 E HA -0.175 4.169 4.350 -0.009 0.000 0.194 136 E C 2.069 178.665 176.600 -0.006 0.000 0.997 136 E CA 0.773 57.169 56.400 -0.007 0.000 0.845 136 E CB 0.065 29.761 29.700 -0.008 0.000 0.782 136 E HN 0.454 nan 8.360 nan 0.000 0.491 137 M N 0.061 119.658 119.600 -0.006 0.000 2.556 137 M HA 0.020 4.494 4.480 -0.009 0.000 0.245 137 M C 1.786 178.084 176.300 -0.005 0.000 1.128 137 M CA 0.581 55.878 55.300 -0.005 0.000 1.069 137 M CB 0.321 32.918 32.600 -0.005 0.000 1.469 137 M HN -0.127 nan 8.290 nan 0.000 0.494 138 R N -0.122 120.375 120.500 -0.005 0.000 2.075 138 R HA 0.098 4.433 4.340 -0.009 0.000 0.226 138 R C 1.145 177.442 176.300 -0.005 0.000 1.114 138 R CA 0.852 56.949 56.100 -0.005 0.000 0.972 138 R CB -0.165 30.132 30.300 -0.005 0.000 0.869 138 R HN 0.345 nan 8.270 nan 0.000 0.437 139 L N 1.945 123.165 121.223 -0.005 0.000 2.855 139 L HA -0.009 4.326 4.340 -0.009 0.000 0.257 139 L C 1.026 177.894 176.870 -0.005 0.000 1.206 139 L CA 0.319 55.156 54.840 -0.005 0.000 1.042 139 L CB -0.204 41.852 42.059 -0.006 0.000 1.321 139 L HN 0.251 nan 8.230 nan 0.000 0.417 140 L N -1.664 119.557 121.223 -0.004 0.000 2.691 140 L HA 0.235 4.570 4.340 -0.009 0.000 0.185 140 L C 1.626 178.494 176.870 -0.003 0.000 1.081 140 L CA 0.201 55.039 54.840 -0.004 0.000 0.865 140 L CB -0.475 41.581 42.059 -0.004 0.000 1.370 140 L HN 0.182 nan 8.230 nan 0.000 0.488 141 E N 0.000 120.198 120.200 -0.003 0.000 2.725 141 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 141 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 141 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440