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 2e46_1_A DATA FIRST_RESID 0 DATA SEQUENCE MHHGFTTPSR AIAVLSTETI RGNITFTQVQ DGKVHVQGGI TGLPPGEYGF DATA SEQUENCE HVHEKGDLSG GcLSTGSHFN PEHKDHGHPN DVNRHVGDLG NVVFDENHYS DATA SEQUENCE RIDLVDDQIS LSGPHGIIGR AVVLHEKADD YGKSDHPDSR KTGNAGGRVA DATA SEQUENCE cGVIGIL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.350 176.300 0.082 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 1 H N 1.350 120.368 119.070 -0.087 0.000 2.569 1 H HA 0.823 5.377 4.556 -0.004 0.000 0.357 1 H C -1.771 173.474 175.328 -0.138 0.000 1.153 1 H CA 0.238 56.297 56.048 0.018 0.000 1.193 1 H CB 1.387 31.165 29.762 0.027 0.000 1.602 1 H HN 0.780 nan 8.280 nan 0.000 0.523 2 H N 1.098 119.808 119.070 -0.599 0.000 2.771 2 H HA 0.513 5.068 4.556 -0.002 0.000 0.367 2 H C 0.433 175.561 175.328 -0.334 0.000 1.172 2 H CA -0.250 55.611 56.048 -0.313 0.000 1.186 2 H CB 1.751 31.403 29.762 -0.183 0.000 1.790 2 H HN 0.847 nan 8.280 nan 0.000 0.556 3 G N -0.078 108.715 108.800 -0.012 0.000 2.563 3 G HA2 0.233 4.191 3.960 -0.003 0.000 0.283 3 G HA3 0.233 4.191 3.960 -0.003 0.000 0.283 3 G C -0.827 174.144 174.900 0.118 0.000 1.309 3 G CA -0.592 44.534 45.100 0.043 0.000 1.022 3 G HN 0.531 nan 8.290 nan 0.000 0.501 4 F N 0.190 120.134 119.950 -0.011 0.000 2.456 4 F HA 0.427 4.950 4.527 -0.006 0.000 0.358 4 F C 0.428 176.224 175.800 -0.006 0.000 1.095 4 F CA -0.287 57.708 58.000 -0.009 0.000 1.216 4 F CB 1.030 40.030 39.000 0.001 0.000 1.125 4 F HN 0.250 nan 8.300 nan 0.000 0.549 5 T N 4.205 118.353 114.554 -0.676 0.000 2.771 5 T HA 0.240 4.588 4.350 -0.003 0.000 0.281 5 T C -0.355 173.700 174.700 -1.075 0.000 0.982 5 T CA -0.599 61.108 62.100 -0.655 0.000 0.978 5 T CB 0.841 69.520 68.868 -0.315 0.000 0.930 5 T HN 0.686 nan 8.240 nan 0.000 0.447 6 T N 2.900 116.999 114.554 -0.758 0.000 2.832 6 T HA 0.490 4.838 4.350 -0.003 0.000 0.296 6 T C -2.554 171.998 174.700 -0.246 0.000 0.968 6 T CA -1.714 60.068 62.100 -0.530 0.000 1.107 6 T CB 0.391 69.109 68.868 -0.251 0.000 0.916 6 T HN 0.184 nan 8.240 nan 0.000 0.517 7 P HA 0.242 nan 4.420 nan 0.000 0.275 7 P C 0.551 177.832 177.300 -0.031 0.000 1.228 7 P CA -0.620 62.443 63.100 -0.061 0.000 0.786 7 P CB 0.772 32.468 31.700 -0.007 0.000 0.927 8 S N 1.419 117.108 115.700 -0.018 0.000 2.539 8 S HA 0.248 4.716 4.470 -0.003 0.000 0.221 8 S C 0.499 175.123 174.600 0.040 0.000 0.987 8 S CA -0.295 57.909 58.200 0.007 0.000 0.929 8 S CB 0.046 63.244 63.200 -0.003 0.000 0.832 8 S HN 0.350 nan 8.310 nan 0.000 0.492 9 R N 0.168 120.694 120.500 0.043 0.000 2.651 9 R HA 0.802 5.140 4.340 -0.003 0.000 0.278 9 R C -1.300 175.049 176.300 0.082 0.000 1.010 9 R CA -0.345 55.798 56.100 0.072 0.000 0.896 9 R CB 2.210 32.542 30.300 0.053 0.000 1.211 9 R HN 0.254 nan 8.270 nan 0.000 0.456 10 A N 2.441 125.346 122.820 0.140 0.000 2.479 10 A HA 0.860 5.178 4.320 -0.003 0.000 0.296 10 A C -1.400 176.327 177.584 0.238 0.000 1.121 10 A CA -0.730 51.391 52.037 0.140 0.000 0.743 10 A CB 1.689 20.736 19.000 0.077 0.000 1.323 10 A HN 0.709 nan 8.150 nan 0.000 0.415 11 I N -0.590 120.099 120.570 0.197 0.000 2.894 11 I HA 0.755 4.923 4.170 -0.003 0.000 0.302 11 I C -0.528 175.713 176.117 0.207 0.000 1.188 11 I CA -0.717 60.717 61.300 0.223 0.000 1.014 11 I CB 2.100 40.166 38.000 0.110 0.000 1.242 11 I HN 0.974 nan 8.210 nan 0.000 0.430 12 A N 5.816 128.785 122.820 0.250 0.000 2.401 12 A HA 0.817 5.135 4.320 -0.003 0.000 0.310 12 A C -1.727 175.927 177.584 0.118 0.000 1.075 12 A CA -0.515 51.622 52.037 0.166 0.000 0.746 12 A CB 1.897 21.023 19.000 0.209 0.000 1.277 12 A HN 0.419 nan 8.150 nan 0.000 0.425 13 V N 2.852 122.812 119.914 0.076 0.000 2.444 13 V HA 0.345 4.463 4.120 -0.003 0.000 0.294 13 V C -1.060 175.063 176.094 0.048 0.000 1.022 13 V CA -0.499 61.835 62.300 0.057 0.000 0.850 13 V CB 1.338 33.186 31.823 0.040 0.000 0.992 13 V HN 0.718 nan 8.190 nan 0.000 0.426 14 L N 5.299 126.554 121.223 0.053 0.000 2.257 14 L HA 0.618 4.957 4.340 -0.003 0.000 0.290 14 L C 0.321 177.208 176.870 0.030 0.000 1.044 14 L CA 0.300 55.166 54.840 0.042 0.000 0.810 14 L CB 1.248 43.345 42.059 0.064 0.000 1.193 14 L HN 0.837 nan 8.230 nan 0.000 0.425 15 S N 1.433 117.142 115.700 0.016 0.000 2.736 15 S HA 0.783 5.251 4.470 -0.003 0.000 0.285 15 S C -0.207 174.392 174.600 -0.001 0.000 1.163 15 S CA -0.631 57.575 58.200 0.010 0.000 1.025 15 S CB 1.536 64.743 63.200 0.013 0.000 1.030 15 S HN 0.444 nan 8.310 nan 0.000 0.486 16 T N 1.895 116.445 114.554 -0.006 0.000 2.841 16 T HA 0.454 4.802 4.350 -0.003 0.000 0.276 16 T C 0.899 175.592 174.700 -0.012 0.000 1.003 16 T CA -0.585 61.507 62.100 -0.014 0.000 0.995 16 T CB 1.268 70.120 68.868 -0.026 0.000 1.260 16 T HN 0.565 nan 8.240 nan 0.000 0.581 17 E N 1.126 121.317 120.200 -0.014 0.000 2.031 17 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 17 E C 2.455 179.047 176.600 -0.013 0.000 0.994 17 E CA 2.058 58.450 56.400 -0.012 0.000 0.800 17 E CB -0.834 28.858 29.700 -0.012 0.000 0.752 17 E HN 0.826 nan 8.360 nan 0.000 0.447 18 T N -1.519 113.022 114.554 -0.021 0.000 2.985 18 T HA 0.074 4.422 4.350 -0.003 0.000 0.266 18 T C 1.267 175.954 174.700 -0.021 0.000 1.076 18 T CA 0.323 62.409 62.100 -0.024 0.000 1.135 18 T CB 0.059 68.903 68.868 -0.040 0.000 0.890 18 T HN -0.057 nan 8.240 nan 0.000 0.480 19 I N 1.283 121.839 120.570 -0.022 0.000 2.378 19 I HA 0.573 4.741 4.170 -0.003 0.000 0.291 19 I C -0.192 175.937 176.117 0.019 0.000 0.992 19 I CA -1.027 60.267 61.300 -0.011 0.000 1.154 19 I CB 1.842 39.818 38.000 -0.041 0.000 1.315 19 I HN -0.023 nan 8.210 nan 0.000 0.448 20 R N 3.263 123.792 120.500 0.049 0.000 2.628 20 R HA 0.787 5.125 4.340 -0.003 0.000 0.288 20 R C -0.785 175.562 176.300 0.078 0.000 0.980 20 R CA -0.593 55.540 56.100 0.055 0.000 0.891 20 R CB 2.454 32.785 30.300 0.052 0.000 1.188 20 R HN 0.873 nan 8.270 nan 0.000 0.450 21 G N 1.545 110.383 108.800 0.062 0.000 2.733 21 G HA2 0.273 4.231 3.960 -0.003 0.000 0.297 21 G HA3 0.273 4.231 3.960 -0.003 0.000 0.297 21 G C -1.707 173.219 174.900 0.043 0.000 1.452 21 G CA -0.742 44.389 45.100 0.050 0.000 0.940 21 G HN 0.603 nan 8.290 nan 0.000 0.547 22 N N -0.007 118.708 118.700 0.026 0.000 2.284 22 N HA 0.668 5.406 4.740 -0.003 0.000 0.300 22 N C -1.099 174.404 175.510 -0.011 0.000 1.047 22 N CA -0.685 52.379 53.050 0.023 0.000 0.821 22 N CB 2.511 41.008 38.487 0.017 0.000 1.337 22 N HN 0.332 nan 8.380 nan 0.000 0.482 23 I N 1.143 121.720 120.570 0.011 0.000 2.468 23 I HA 0.244 4.412 4.170 -0.003 0.000 0.285 23 I C -0.266 175.774 176.117 -0.129 0.000 1.039 23 I CA -0.432 60.814 61.300 -0.090 0.000 1.074 23 I CB 2.099 40.090 38.000 -0.015 0.000 1.228 23 I HN 0.323 nan 8.210 nan 0.000 0.436 24 T N 5.708 120.109 114.554 -0.254 0.000 2.902 24 T HA 0.670 5.018 4.350 -0.003 0.000 0.283 24 T C -0.969 173.496 174.700 -0.393 0.000 1.009 24 T CA -0.171 61.841 62.100 -0.146 0.000 1.051 24 T CB 0.607 69.409 68.868 -0.109 0.000 0.999 24 T HN 0.195 nan 8.240 nan 0.000 0.474 25 F N 1.533 121.486 119.950 0.005 0.000 2.536 25 F HA 0.472 4.992 4.527 -0.012 0.000 0.322 25 F C 0.410 176.227 175.800 0.027 0.000 1.144 25 F CA -0.731 57.283 58.000 0.023 0.000 0.924 25 F CB 2.407 41.429 39.000 0.038 0.000 1.181 25 F HN 0.335 nan 8.300 nan 0.000 0.438 26 T N 2.600 117.260 114.554 0.177 0.000 2.879 26 T HA 0.210 4.558 4.350 -0.003 0.000 0.290 26 T C -0.891 173.898 174.700 0.148 0.000 0.993 26 T CA -0.752 61.429 62.100 0.134 0.000 0.975 26 T CB 1.695 70.625 68.868 0.103 0.000 0.981 26 T HN 0.603 nan 8.240 nan 0.000 0.439 27 Q N 3.427 123.294 119.800 0.112 0.000 2.297 27 Q HA 0.492 4.830 4.340 -0.003 0.000 0.267 27 Q C -0.211 175.835 176.000 0.076 0.000 1.006 27 Q CA -0.388 55.469 55.803 0.090 0.000 0.896 27 Q CB 0.474 29.247 28.738 0.059 0.000 1.186 27 Q HN 0.609 nan 8.270 nan 0.000 0.392 28 V N 0.655 120.611 119.914 0.070 0.000 3.181 28 V HA 0.483 4.601 4.120 -0.003 0.000 0.314 28 V C -0.508 175.600 176.094 0.023 0.000 1.173 28 V CA -1.180 61.145 62.300 0.040 0.000 1.052 28 V CB 1.604 33.440 31.823 0.022 0.000 1.123 28 V HN 0.890 nan 8.190 nan 0.000 0.454 29 Q N 0.295 120.098 119.800 0.005 0.000 2.432 29 Q HA 0.233 4.571 4.340 -0.003 0.000 0.264 29 Q C -0.553 175.449 176.000 0.004 0.000 1.035 29 Q CA 0.853 56.657 55.803 0.002 0.000 0.908 29 Q CB 0.086 28.821 28.738 -0.005 0.000 1.280 29 Q HN 0.875 nan 8.270 nan 0.000 0.455 30 D N 0.111 120.514 120.400 0.005 0.000 2.988 30 D HA -0.134 4.504 4.640 -0.003 0.000 0.221 30 D C 0.360 176.667 176.300 0.013 0.000 1.122 30 D CA 1.113 55.117 54.000 0.005 0.000 0.821 30 D CB -1.555 39.246 40.800 0.001 0.000 1.098 30 D HN 1.051 nan 8.370 nan 0.000 0.433 31 G N 0.246 109.057 108.800 0.017 0.000 2.249 31 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.273 31 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.273 31 G C 0.167 175.093 174.900 0.044 0.000 1.036 31 G CA 1.069 46.184 45.100 0.025 0.000 0.824 31 G HN 0.466 nan 8.290 nan 0.000 0.504 32 K N -0.828 119.600 120.400 0.048 0.000 2.156 32 K HA 0.709 5.027 4.320 -0.003 0.000 0.254 32 K C -0.033 176.623 176.600 0.093 0.000 0.950 32 K CA -0.710 55.616 56.287 0.064 0.000 0.849 32 K CB 2.853 35.378 32.500 0.042 0.000 1.100 32 K HN 0.478 nan 8.250 nan 0.000 0.434 33 V N 1.975 121.966 119.914 0.127 0.000 2.555 33 V HA 0.313 4.431 4.120 -0.003 0.000 0.302 33 V C -1.164 175.056 176.094 0.210 0.000 1.038 33 V CA -0.508 61.898 62.300 0.177 0.000 0.887 33 V CB 1.471 33.422 31.823 0.214 0.000 0.991 33 V HN 0.863 nan 8.190 nan 0.000 0.434 34 H N 5.057 124.170 119.070 0.071 0.000 2.597 34 H HA 0.652 5.208 4.556 -0.001 0.000 0.303 34 H C -1.314 174.001 175.328 -0.022 0.000 1.057 34 H CA -0.711 55.350 56.048 0.022 0.000 1.261 34 H CB 1.711 31.479 29.762 0.010 0.000 1.397 34 H HN 0.662 nan 8.280 nan 0.000 0.461 35 V N 6.352 126.225 119.914 -0.067 0.000 2.370 35 V HA 0.238 4.356 4.120 -0.003 0.000 0.283 35 V C -0.435 175.434 176.094 -0.375 0.000 1.023 35 V CA -0.458 61.655 62.300 -0.313 0.000 0.857 35 V CB 1.478 33.195 31.823 -0.176 0.000 0.985 35 V HN 0.830 nan 8.190 nan 0.000 0.443 36 Q N 2.823 122.356 119.800 -0.444 0.000 2.271 36 Q HA 0.740 5.078 4.340 -0.003 0.000 0.268 36 Q C -0.061 175.766 176.000 -0.288 0.000 1.021 36 Q CA -0.475 55.110 55.803 -0.364 0.000 0.802 36 Q CB 2.870 31.363 28.738 -0.408 0.000 1.282 36 Q HN 0.951 nan 8.270 nan 0.000 0.431 37 G N 0.368 109.022 108.800 -0.243 0.000 2.570 37 G HA2 0.784 4.742 3.960 -0.003 0.000 0.310 37 G HA3 0.784 4.742 3.960 -0.003 0.000 0.310 37 G C -1.439 173.354 174.900 -0.177 0.000 1.266 37 G CA -0.152 44.842 45.100 -0.178 0.000 0.825 37 G HN 0.652 nan 8.290 nan 0.000 0.483 38 G N -0.367 108.353 108.800 -0.133 0.000 2.759 38 G HA2 0.664 4.622 3.960 -0.003 0.000 0.297 38 G HA3 0.664 4.622 3.960 -0.003 0.000 0.297 38 G C -0.918 173.891 174.900 -0.151 0.000 1.434 38 G CA -0.385 44.567 45.100 -0.246 0.000 0.980 38 G HN 1.342 nan 8.290 nan 0.000 0.531 39 I N -0.029 120.331 120.570 -0.351 0.000 2.466 39 I HA 0.728 4.896 4.170 -0.003 0.000 0.289 39 I C -0.156 176.040 176.117 0.131 0.000 1.026 39 I CA -0.829 60.429 61.300 -0.071 0.000 1.078 39 I CB 2.095 40.082 38.000 -0.021 0.000 1.249 39 I HN 0.513 nan 8.210 nan 0.000 0.429 40 T N 1.012 115.734 114.554 0.281 0.000 2.867 40 T HA 0.759 5.108 4.350 -0.003 0.000 0.282 40 T C 0.659 175.507 174.700 0.246 0.000 1.000 40 T CA 0.053 62.372 62.100 0.366 0.000 1.042 40 T CB 1.558 70.588 68.868 0.270 0.000 0.973 40 T HN 1.419 nan 8.240 nan 0.000 0.465 41 G N 1.704 110.606 108.800 0.170 0.000 2.240 41 G HA2 0.029 3.987 3.960 -0.003 0.000 0.181 41 G HA3 0.029 3.987 3.960 -0.003 0.000 0.181 41 G C -0.480 174.296 174.900 -0.206 0.000 1.028 41 G CA -0.592 44.516 45.100 0.014 0.000 0.760 41 G HN 0.778 nan 8.290 nan 0.000 0.508 42 L N 1.305 122.171 121.223 -0.595 0.000 2.333 42 L HA 0.571 4.910 4.340 -0.003 0.000 0.269 42 L C -1.848 174.667 176.870 -0.592 0.000 1.010 42 L CA -2.461 51.876 54.840 -0.840 0.000 0.818 42 L CB 2.435 43.388 42.059 -1.843 0.000 1.306 42 L HN -0.108 nan 8.230 nan 0.000 0.430 43 P HA 0.082 nan 4.420 nan 0.000 0.271 43 P C -2.653 174.456 177.300 -0.318 0.000 1.238 43 P CA -1.184 61.584 63.100 -0.553 0.000 0.794 43 P CB -0.737 30.900 31.700 -0.105 0.000 0.959 44 P HA 0.129 nan 4.420 nan 0.000 0.264 44 P C 0.367 177.742 177.300 0.124 0.000 1.183 44 P CA 1.035 64.157 63.100 0.037 0.000 0.763 44 P CB -0.104 31.604 31.700 0.014 0.000 0.807 45 G N 1.898 110.831 108.800 0.222 0.000 2.356 45 G HA2 0.056 4.014 3.960 -0.003 0.000 0.300 45 G HA3 0.056 4.014 3.960 -0.003 0.000 0.300 45 G C -1.679 173.300 174.900 0.132 0.000 1.331 45 G CA -0.766 44.374 45.100 0.068 0.000 0.905 45 G HN 0.420 nan 8.290 nan 0.000 0.587 46 E N -0.084 120.047 120.200 -0.115 0.000 2.289 46 E HA 0.483 4.831 4.350 -0.003 0.000 0.278 46 E C -1.131 175.236 176.600 -0.389 0.000 1.032 46 E CA 0.017 56.372 56.400 -0.075 0.000 0.854 46 E CB 0.987 30.643 29.700 -0.073 0.000 1.046 46 E HN 0.370 nan 8.360 nan 0.000 0.409 47 Y N -0.263 120.112 120.300 0.125 0.000 2.462 47 Y HA 0.363 4.915 4.550 0.002 0.000 0.346 47 Y C 0.758 176.740 175.900 0.138 0.000 0.976 47 Y CA -1.354 56.824 58.100 0.130 0.000 1.044 47 Y CB 1.441 40.000 38.460 0.165 0.000 1.230 47 Y HN 0.553 nan 8.280 nan 0.000 0.455 48 G N 2.008 110.963 108.800 0.258 0.000 2.272 48 G HA2 0.213 4.171 3.960 -0.003 0.000 0.247 48 G HA3 0.213 4.171 3.960 -0.003 0.000 0.247 48 G C -1.324 173.649 174.900 0.122 0.000 1.272 48 G CA 0.044 45.207 45.100 0.105 0.000 0.921 48 G HN 0.576 nan 8.290 nan 0.000 0.495 49 F N 3.610 123.422 119.950 -0.231 0.000 2.553 49 F HA 0.524 5.047 4.527 -0.008 0.000 0.335 49 F C -0.280 175.433 175.800 -0.145 0.000 1.148 49 F CA -0.974 56.951 58.000 -0.124 0.000 0.963 49 F CB 1.270 40.272 39.000 0.003 0.000 1.217 49 F HN 0.668 nan 8.300 nan 0.000 0.441 50 H N 2.811 121.794 119.070 -0.145 0.000 2.946 50 H HA 0.537 5.090 4.556 -0.005 0.000 0.365 50 H C -1.305 173.938 175.328 -0.141 0.000 1.197 50 H CA -1.375 54.586 56.048 -0.146 0.000 1.131 50 H CB 1.898 31.524 29.762 -0.227 0.000 1.849 50 H HN 0.356 nan 8.280 nan 0.000 0.555 51 V N 2.520 122.474 119.914 0.067 0.000 2.385 51 V HA 0.229 4.347 4.120 -0.003 0.000 0.269 51 V C -0.370 175.812 176.094 0.146 0.000 1.043 51 V CA -0.130 62.213 62.300 0.072 0.000 0.906 51 V CB -0.083 31.724 31.823 -0.026 0.000 0.995 51 V HN 0.762 nan 8.190 nan 0.000 0.467 52 H N 3.793 122.883 119.070 0.033 0.000 2.505 52 H HA 0.209 4.767 4.556 0.003 0.000 0.355 52 H C 0.695 176.032 175.328 0.014 0.000 1.179 52 H CA 0.337 56.436 56.048 0.084 0.000 1.343 52 H CB 1.989 31.814 29.762 0.105 0.000 1.501 52 H HN 0.859 nan 8.280 nan 0.000 0.569 53 E N 1.098 121.370 120.200 0.121 0.000 2.072 53 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 53 E C -0.230 176.334 176.600 -0.061 0.000 0.985 53 E CA 0.917 57.346 56.400 0.048 0.000 0.801 53 E CB 0.346 30.109 29.700 0.105 0.000 0.750 53 E HN 0.284 nan 8.360 nan 0.000 0.452 54 K N -0.093 120.305 120.400 -0.004 0.000 2.182 54 K HA 0.260 4.578 4.320 -0.003 0.000 0.262 54 K C 0.012 176.588 176.600 -0.041 0.000 0.957 54 K CA -0.286 55.983 56.287 -0.031 0.000 0.842 54 K CB 1.708 34.208 32.500 -0.001 0.000 1.099 54 K HN 0.102 nan 8.250 nan 0.000 0.438 55 G N 1.824 110.586 108.800 -0.064 0.000 3.471 55 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.254 55 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.254 55 G C -0.296 174.582 174.900 -0.037 0.000 1.199 55 G CA -0.044 45.021 45.100 -0.057 0.000 1.683 55 G HN 0.398 nan 8.290 nan 0.000 0.625 56 D N 0.769 121.154 120.400 -0.025 0.000 2.443 56 D HA 0.235 4.873 4.640 -0.003 0.000 0.221 56 D C 0.714 177.004 176.300 -0.016 0.000 1.097 56 D CA -0.699 53.290 54.000 -0.017 0.000 0.865 56 D CB 1.277 42.072 40.800 -0.010 0.000 1.034 56 D HN -0.106 nan 8.370 nan 0.000 0.511 57 L N 3.000 124.212 121.223 -0.018 0.000 2.653 57 L HA 0.069 4.407 4.340 -0.003 0.000 0.231 57 L C 2.223 179.084 176.870 -0.014 0.000 1.153 57 L CA 0.359 55.187 54.840 -0.019 0.000 0.933 57 L CB -0.849 41.197 42.059 -0.021 0.000 1.175 57 L HN 0.414 nan 8.230 nan 0.000 0.473 58 S N -1.456 114.237 115.700 -0.010 0.000 2.419 58 S HA -0.054 4.414 4.470 -0.003 0.000 0.233 58 S C 1.558 176.154 174.600 -0.007 0.000 1.016 58 S CA 0.955 59.151 58.200 -0.008 0.000 0.974 58 S CB -0.376 62.821 63.200 -0.006 0.000 0.786 58 S HN 0.390 nan 8.310 nan 0.000 0.492 59 G N 0.428 109.225 108.800 -0.006 0.000 3.936 59 G HA2 0.547 4.505 3.960 -0.003 0.000 0.296 59 G HA3 0.547 4.505 3.960 -0.003 0.000 0.296 59 G C 0.748 175.643 174.900 -0.009 0.000 1.121 59 G CA -0.037 45.060 45.100 -0.005 0.000 0.899 59 G HN 0.860 nan 8.290 nan 0.000 0.542 60 G N -0.052 108.740 108.800 -0.014 0.000 2.581 60 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.289 60 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.289 60 G C 1.421 176.302 174.900 -0.031 0.000 1.303 60 G CA 0.209 45.296 45.100 -0.022 0.000 0.931 60 G HN 0.673 nan 8.290 nan 0.000 0.555 61 c N -0.408 118.163 118.600 -0.049 0.000 2.398 61 c HA -0.093 4.475 4.570 -0.003 0.000 0.282 61 c C 2.912 176.966 174.090 -0.059 0.000 1.275 61 c CA 1.058 57.340 56.329 -0.078 0.000 1.797 61 c CB -1.459 40.981 42.510 -0.118 0.000 1.991 61 c HN 0.568 nan 8.230 nan 0.000 0.505 62 L N 1.921 123.129 121.223 -0.025 0.000 2.046 62 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 62 L C 2.540 179.419 176.870 0.016 0.000 1.077 62 L CA 2.517 57.360 54.840 0.004 0.000 0.747 62 L CB -1.181 40.884 42.059 0.010 0.000 0.896 62 L HN 0.469 nan 8.230 nan 0.000 0.432 63 S N -1.878 113.825 115.700 0.004 0.000 2.603 63 S HA -0.094 4.374 4.470 -0.003 0.000 0.229 63 S C 1.598 176.211 174.600 0.021 0.000 0.972 63 S CA 0.881 59.088 58.200 0.011 0.000 0.935 63 S CB -0.898 62.303 63.200 0.002 0.000 0.769 63 S HN 0.633 nan 8.310 nan 0.000 0.536 64 T N -1.374 113.194 114.554 0.023 0.000 3.148 64 T HA 0.439 4.787 4.350 -0.003 0.000 0.253 64 T C 1.387 176.167 174.700 0.133 0.000 1.134 64 T CA 0.406 62.536 62.100 0.050 0.000 1.051 64 T CB -0.896 67.981 68.868 0.015 0.000 0.959 64 T HN 0.832 nan 8.240 nan 0.000 0.525 65 G N 1.852 110.726 108.800 0.125 0.000 2.564 65 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.273 65 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.273 65 G C 0.275 175.318 174.900 0.239 0.000 1.242 65 G CA 0.419 45.601 45.100 0.137 0.000 0.951 65 G HN 1.454 nan 8.290 nan 0.000 0.564 66 S N -1.126 114.634 115.700 0.099 0.000 2.694 66 S HA 0.579 5.047 4.470 -0.003 0.000 0.278 66 S C 0.342 174.844 174.600 -0.164 0.000 1.152 66 S CA 0.181 58.361 58.200 -0.033 0.000 1.010 66 S CB 0.802 63.939 63.200 -0.104 0.000 1.104 66 S HN 0.844 nan 8.310 nan 0.000 0.547 67 H N 0.050 118.817 119.070 -0.505 0.000 2.803 67 H HA 0.175 4.729 4.556 -0.004 0.000 0.330 67 H C -0.386 174.755 175.328 -0.312 0.000 1.057 67 H CA -0.463 55.247 56.048 -0.563 0.000 1.458 67 H CB 0.252 29.696 29.762 -0.530 0.000 1.470 67 H HN 0.479 nan 8.280 nan 0.000 0.560 68 F N 4.037 123.872 119.950 -0.192 0.000 2.569 68 F HA -0.095 4.434 4.527 0.004 0.000 0.395 68 F C 0.359 176.038 175.800 -0.201 0.000 1.028 68 F CA 0.178 58.083 58.000 -0.159 0.000 1.158 68 F CB -0.246 38.686 39.000 -0.114 0.000 1.023 68 F HN 0.551 nan 8.300 nan 0.000 0.547 69 N N 8.035 126.430 118.700 -0.508 0.000 2.672 69 N HA 0.231 4.969 4.740 -0.003 0.000 0.295 69 N C -2.052 173.117 175.510 -0.569 0.000 1.924 69 N CA -1.151 51.581 53.050 -0.529 0.000 0.851 69 N CB 0.701 38.926 38.487 -0.437 0.000 1.281 69 N HN 0.342 nan 8.380 nan 0.000 0.494 70 P HA -0.010 nan 4.420 nan 0.000 0.233 70 P C 0.489 177.406 177.300 -0.638 0.000 1.167 70 P CA 0.878 63.623 63.100 -0.593 0.000 0.770 70 P CB 0.511 31.936 31.700 -0.459 0.000 0.837 71 E N -1.159 118.744 120.200 -0.496 0.000 2.479 71 E HA -0.011 4.337 4.350 -0.003 0.000 0.193 71 E C 0.211 176.691 176.600 -0.200 0.000 1.049 71 E CA -0.034 56.198 56.400 -0.279 0.000 0.870 71 E CB -0.620 29.000 29.700 -0.132 0.000 0.944 71 E HN 0.252 nan 8.360 nan 0.000 0.492 72 H N -1.236 117.799 119.070 -0.059 0.000 2.899 72 H HA -0.188 4.366 4.556 -0.003 0.000 0.282 72 H C -0.070 175.268 175.328 0.017 0.000 1.198 72 H CA 1.068 57.104 56.048 -0.021 0.000 1.140 72 H CB -1.788 27.966 29.762 -0.014 0.000 1.317 72 H HN 0.217 nan 8.280 nan 0.000 0.375 73 K N 0.994 121.450 120.400 0.094 0.000 2.209 73 K HA 0.222 4.540 4.320 -0.003 0.000 0.238 73 K C 0.635 177.315 176.600 0.134 0.000 1.028 73 K CA -0.779 55.556 56.287 0.079 0.000 0.935 73 K CB 0.981 33.490 32.500 0.015 0.000 1.162 73 K HN 0.034 nan 8.250 nan 0.000 0.485 74 D N 0.560 120.979 120.400 0.031 0.000 2.354 74 D HA 0.034 4.672 4.640 -0.003 0.000 0.247 74 D C -0.025 176.045 176.300 -0.384 0.000 1.138 74 D CA -0.060 53.923 54.000 -0.028 0.000 0.958 74 D CB 0.603 41.397 40.800 -0.010 0.000 1.144 74 D HN 0.409 nan 8.370 nan 0.000 0.458 75 H N -0.953 117.829 119.070 -0.481 0.000 2.948 75 H HA 0.354 4.908 4.556 -0.004 0.000 0.351 75 H C 0.126 175.310 175.328 -0.240 0.000 1.079 75 H CA 0.995 56.702 56.048 -0.570 0.000 1.407 75 H CB 0.423 30.093 29.762 -0.154 0.000 1.373 75 H HN 0.449 nan 8.280 nan 0.000 0.605 76 G N 2.118 110.374 108.800 -0.907 0.000 2.608 76 G HA2 0.240 4.198 3.960 -0.003 0.000 0.291 76 G HA3 0.240 4.198 3.960 -0.003 0.000 0.291 76 G C -1.761 172.928 174.900 -0.352 0.000 1.425 76 G CA -0.953 43.908 45.100 -0.398 0.000 0.787 76 G HN 0.830 nan 8.290 nan 0.000 0.484 77 H N 0.755 119.681 119.070 -0.240 0.000 2.582 77 H HA 0.417 4.973 4.556 -0.001 0.000 0.345 77 H C -1.271 173.904 175.328 -0.255 0.000 1.104 77 H CA -1.204 54.627 56.048 -0.362 0.000 1.390 77 H CB 1.989 31.471 29.762 -0.465 0.000 1.461 77 H HN 0.113 nan 8.280 nan 0.000 0.551 78 P HA -0.183 nan 4.420 nan 0.000 0.220 78 P C 0.327 177.603 177.300 -0.039 0.000 1.144 78 P CA 1.239 64.191 63.100 -0.247 0.000 0.800 78 P CB 0.336 31.891 31.700 -0.241 0.000 0.772 79 N N -0.953 117.872 118.700 0.207 0.000 2.412 79 N HA -0.011 4.727 4.740 -0.003 0.000 0.184 79 N C 0.217 175.753 175.510 0.044 0.000 1.101 79 N CA 0.520 53.650 53.050 0.132 0.000 0.881 79 N CB -0.366 38.187 38.487 0.110 0.000 0.969 79 N HN 0.182 nan 8.380 nan 0.000 0.459 80 D N -0.155 120.265 120.400 0.034 0.000 2.362 80 D HA 0.032 4.670 4.640 -0.003 0.000 0.242 80 D C 1.555 177.841 176.300 -0.024 0.000 1.132 80 D CA -0.184 53.808 54.000 -0.014 0.000 0.907 80 D CB 1.808 42.591 40.800 -0.029 0.000 1.195 80 D HN -0.255 nan 8.370 nan 0.000 0.429 81 V N 1.629 121.529 119.914 -0.023 0.000 2.323 81 V HA -0.150 3.968 4.120 -0.003 0.000 0.244 81 V C 1.245 177.320 176.094 -0.032 0.000 1.041 81 V CA 1.026 63.314 62.300 -0.019 0.000 1.025 81 V CB -0.408 31.408 31.823 -0.010 0.000 0.656 81 V HN 0.577 nan 8.190 nan 0.000 0.451 82 N N 1.586 120.263 118.700 -0.039 0.000 2.671 82 N HA 0.136 4.874 4.740 -0.003 0.000 0.274 82 N C -0.056 175.386 175.510 -0.114 0.000 1.188 82 N CA -0.163 52.852 53.050 -0.058 0.000 1.065 82 N CB 0.021 38.482 38.487 -0.042 0.000 1.415 82 N HN 0.546 nan 8.380 nan 0.000 0.511 83 R N 0.569 120.988 120.500 -0.135 0.000 2.855 83 R HA 0.413 4.751 4.340 -0.003 0.000 0.266 83 R C -0.976 175.219 176.300 -0.174 0.000 1.034 83 R CA -0.819 55.140 56.100 -0.235 0.000 0.944 83 R CB 0.749 30.930 30.300 -0.198 0.000 1.219 83 R HN 0.260 nan 8.270 nan 0.000 0.474 84 H N -0.483 118.520 119.070 -0.111 0.000 2.551 84 H HA 0.134 4.688 4.556 -0.003 0.000 0.358 84 H C 0.871 176.090 175.328 -0.181 0.000 1.151 84 H CA -0.780 55.180 56.048 -0.147 0.000 1.374 84 H CB 1.433 31.149 29.762 -0.077 0.000 1.473 84 H HN 0.245 nan 8.280 nan 0.000 0.574 85 V N 2.278 122.091 119.914 -0.169 0.000 2.380 85 V HA -0.237 3.881 4.120 -0.003 0.000 0.251 85 V C 2.264 178.339 176.094 -0.031 0.000 1.063 85 V CA 2.425 64.583 62.300 -0.238 0.000 1.055 85 V CB -0.724 30.729 31.823 -0.617 0.000 0.657 85 V HN 1.091 nan 8.190 nan 0.000 0.455 86 G N -1.256 107.562 108.800 0.029 0.000 2.920 86 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.208 86 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.208 86 G C 0.269 175.210 174.900 0.069 0.000 1.159 86 G CA -0.002 45.156 45.100 0.096 0.000 0.784 86 G HN 0.430 nan 8.290 nan 0.000 0.535 87 D N 0.788 121.233 120.400 0.076 0.000 2.563 87 D HA 0.243 4.882 4.640 -0.003 0.000 0.222 87 D C 1.263 177.606 176.300 0.072 0.000 1.145 87 D CA -0.153 53.900 54.000 0.088 0.000 1.001 87 D CB 0.554 41.325 40.800 -0.049 0.000 1.049 87 D HN 0.115 nan 8.370 nan 0.000 0.515 88 L N 0.757 122.070 121.223 0.149 0.000 2.645 88 L HA 0.225 4.563 4.340 -0.003 0.000 0.234 88 L C 1.649 178.628 176.870 0.181 0.000 1.165 88 L CA -0.230 54.709 54.840 0.165 0.000 0.944 88 L CB -0.627 41.594 42.059 0.271 0.000 1.149 88 L HN 0.439 nan 8.230 nan 0.000 0.446 89 G N 1.210 110.116 108.800 0.176 0.000 2.536 89 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.280 89 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.280 89 G C -0.216 174.860 174.900 0.293 0.000 1.152 89 G CA 0.040 45.274 45.100 0.224 0.000 0.970 89 G HN 0.483 nan 8.290 nan 0.000 0.549 90 N N -0.301 118.545 118.700 0.244 0.000 2.284 90 N HA 0.573 5.311 4.740 -0.003 0.000 0.300 90 N C 0.012 175.569 175.510 0.079 0.000 1.047 90 N CA -0.187 52.977 53.050 0.189 0.000 0.821 90 N CB 2.756 41.348 38.487 0.175 0.000 1.337 90 N HN 1.037 nan 8.380 nan 0.000 0.482 91 V N -0.324 119.608 119.914 0.030 0.000 2.904 91 V HA 0.641 4.759 4.120 -0.003 0.000 0.305 91 V C -0.210 175.898 176.094 0.022 0.000 1.067 91 V CA -0.417 61.810 62.300 -0.122 0.000 1.044 91 V CB 1.317 32.900 31.823 -0.400 0.000 1.050 91 V HN 0.305 nan 8.190 nan 0.000 0.475 92 V N 3.865 123.702 119.914 -0.129 0.000 2.407 92 V HA 0.457 4.575 4.120 -0.003 0.000 0.291 92 V C -0.537 175.453 176.094 -0.173 0.000 1.018 92 V CA -0.224 62.064 62.300 -0.020 0.000 0.842 92 V CB 1.129 32.939 31.823 -0.021 0.000 0.996 92 V HN 0.783 nan 8.190 nan 0.000 0.426 93 F N 4.101 124.083 119.950 0.053 0.000 2.410 93 F HA 0.389 4.911 4.527 -0.009 0.000 0.348 93 F C 0.876 176.675 175.800 -0.001 0.000 1.106 93 F CA -0.430 57.559 58.000 -0.018 0.000 1.163 93 F CB 0.947 39.917 39.000 -0.050 0.000 1.129 93 F HN 0.672 nan 8.300 nan 0.000 0.516 94 D N 1.445 121.918 120.400 0.122 0.000 2.451 94 D HA 0.067 4.705 4.640 -0.003 0.000 0.259 94 D C 0.856 177.231 176.300 0.125 0.000 1.201 94 D CA -0.384 53.682 54.000 0.110 0.000 1.028 94 D CB 0.497 41.362 40.800 0.108 0.000 1.095 94 D HN 0.358 nan 8.370 nan 0.000 0.539 95 E N -0.636 119.630 120.200 0.111 0.000 2.209 95 E HA -0.192 4.156 4.350 -0.003 0.000 0.196 95 E C 0.960 177.700 176.600 0.232 0.000 0.993 95 E CA 0.777 57.254 56.400 0.128 0.000 0.819 95 E CB -0.346 29.416 29.700 0.102 0.000 0.745 95 E HN 0.470 nan 8.360 nan 0.000 0.477 96 N N 0.189 119.026 118.700 0.228 0.000 2.434 96 N HA -0.090 4.648 4.740 -0.003 0.000 0.196 96 N C -0.699 175.067 175.510 0.427 0.000 1.183 96 N CA 0.166 53.377 53.050 0.270 0.000 0.849 96 N CB -0.399 38.186 38.487 0.164 0.000 0.992 96 N HN 0.087 nan 8.380 nan 0.000 0.460 97 H N -2.370 116.817 119.070 0.196 0.000 2.862 97 H HA -0.249 4.304 4.556 -0.005 0.000 0.290 97 H C -1.318 174.276 175.328 0.443 0.000 1.211 97 H CA 1.149 57.354 56.048 0.261 0.000 1.140 97 H CB -2.498 27.343 29.762 0.132 0.000 1.341 97 H HN 0.358 nan 8.280 nan 0.000 0.392 98 Y N -0.382 120.092 120.300 0.290 0.000 2.386 98 Y HA 0.543 5.090 4.550 -0.005 0.000 0.334 98 Y C -0.631 175.157 175.900 -0.187 0.000 1.002 98 Y CA -0.958 57.201 58.100 0.098 0.000 1.068 98 Y CB 1.739 40.223 38.460 0.041 0.000 1.203 98 Y HN 0.129 nan 8.280 nan 0.000 0.443 99 S N 6.625 121.592 115.700 -1.221 0.000 2.430 99 S HA 0.387 4.855 4.470 -0.003 0.000 0.289 99 S C -0.398 173.390 174.600 -1.353 0.000 1.143 99 S CA -0.698 56.689 58.200 -1.355 0.000 1.067 99 S CB 0.074 62.268 63.200 -1.677 0.000 0.964 99 S HN 0.725 nan 8.310 nan 0.000 0.485 100 R N 5.053 125.063 120.500 -0.817 0.000 2.234 100 R HA 0.356 4.694 4.340 -0.003 0.000 0.324 100 R C -0.865 175.193 176.300 -0.403 0.000 1.054 100 R CA -0.171 55.645 56.100 -0.473 0.000 0.912 100 R CB 0.214 30.434 30.300 -0.133 0.000 1.030 100 R HN 0.612 nan 8.270 nan 0.000 0.455 101 I N 3.699 124.041 120.570 -0.380 0.000 2.336 101 I HA 0.183 4.351 4.170 -0.003 0.000 0.292 101 I C -0.437 175.542 176.117 -0.231 0.000 0.991 101 I CA -0.229 60.868 61.300 -0.339 0.000 1.227 101 I CB 1.650 39.392 38.000 -0.430 0.000 1.366 101 I HN 0.506 nan 8.210 nan 0.000 0.466 102 D N 7.510 127.809 120.400 -0.168 0.000 2.362 102 D HA 0.456 5.094 4.640 -0.003 0.000 0.232 102 D C -1.425 174.867 176.300 -0.015 0.000 1.329 102 D CA -0.286 53.660 54.000 -0.090 0.000 0.944 102 D CB 0.768 41.544 40.800 -0.039 0.000 1.471 102 D HN 0.358 nan 8.370 nan 0.000 0.533 103 L N 0.663 121.895 121.223 0.014 0.000 2.502 103 L HA 0.899 5.237 4.340 -0.003 0.000 0.253 103 L C -1.470 175.494 176.870 0.157 0.000 1.070 103 L CA -1.218 53.665 54.840 0.072 0.000 0.871 103 L CB 1.621 43.698 42.059 0.030 0.000 1.487 103 L HN -0.007 nan 8.230 nan 0.000 0.408 104 V N -0.532 119.452 119.914 0.117 0.000 2.638 104 V HA 0.807 4.925 4.120 -0.003 0.000 0.306 104 V C -1.805 174.344 176.094 0.092 0.000 1.052 104 V CA 0.015 62.387 62.300 0.119 0.000 0.885 104 V CB 1.553 33.413 31.823 0.062 0.000 0.999 104 V HN 0.980 nan 8.190 nan 0.000 0.424 105 D N 3.258 123.726 120.400 0.114 0.000 2.505 105 D HA 0.531 5.169 4.640 -0.003 0.000 0.249 105 D C 0.232 176.593 176.300 0.102 0.000 1.082 105 D CA -0.213 53.850 54.000 0.104 0.000 0.839 105 D CB 2.233 43.112 40.800 0.132 0.000 1.317 105 D HN 0.793 nan 8.370 nan 0.000 0.497 106 D N 2.308 122.756 120.400 0.081 0.000 2.339 106 D HA -0.054 4.584 4.640 -0.003 0.000 0.217 106 D C 0.891 177.255 176.300 0.107 0.000 1.050 106 D CA 0.364 54.412 54.000 0.080 0.000 0.856 106 D CB 0.390 41.223 40.800 0.054 0.000 0.922 106 D HN 0.226 nan 8.370 nan 0.000 0.518 107 Q N 0.440 120.313 119.800 0.122 0.000 2.387 107 Q HA 0.259 4.597 4.340 -0.003 0.000 0.212 107 Q C 1.368 177.507 176.000 0.233 0.000 0.925 107 Q CA 0.157 56.063 55.803 0.171 0.000 0.901 107 Q CB 0.458 29.235 28.738 0.066 0.000 1.020 107 Q HN 0.545 nan 8.270 nan 0.000 0.545 108 I N -1.079 119.597 120.570 0.176 0.000 2.882 108 I HA 0.360 4.528 4.170 -0.003 0.000 0.286 108 I C 0.394 176.635 176.117 0.207 0.000 1.139 108 I CA -0.270 61.149 61.300 0.199 0.000 1.379 108 I CB 0.928 39.032 38.000 0.174 0.000 1.410 108 I HN -0.158 nan 8.210 nan 0.000 0.594 109 S N 2.789 118.611 115.700 0.203 0.000 2.651 109 S HA 0.557 5.025 4.470 -0.003 0.000 0.279 109 S C 0.156 174.817 174.600 0.103 0.000 1.148 109 S CA -0.931 57.360 58.200 0.151 0.000 0.837 109 S CB 1.708 65.000 63.200 0.153 0.000 1.138 109 S HN 0.708 nan 8.310 nan 0.000 0.478 110 L N 2.049 123.322 121.223 0.083 0.000 2.592 110 L HA 0.307 4.645 4.340 -0.003 0.000 0.227 110 L C 0.470 177.385 176.870 0.074 0.000 1.127 110 L CA 0.052 54.925 54.840 0.054 0.000 0.884 110 L CB -0.278 41.813 42.059 0.053 0.000 1.065 110 L HN 0.705 nan 8.230 nan 0.000 0.457 111 S N -1.965 113.794 115.700 0.100 0.000 2.688 111 S HA 0.813 5.281 4.470 -0.003 0.000 0.275 111 S C -0.046 174.631 174.600 0.128 0.000 1.175 111 S CA -0.213 58.070 58.200 0.139 0.000 0.818 111 S CB 2.028 65.334 63.200 0.176 0.000 1.157 111 S HN 0.273 nan 8.310 nan 0.000 0.482 112 G N 1.175 110.053 108.800 0.130 0.000 2.642 112 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.231 112 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.231 112 G C -1.848 173.133 174.900 0.134 0.000 1.338 112 G CA -0.055 45.105 45.100 0.100 0.000 0.883 112 G HN 0.822 nan 8.290 nan 0.000 0.570 113 P HA -0.032 nan 4.420 nan 0.000 0.222 113 P C 0.867 178.434 177.300 0.445 0.000 1.147 113 P CA 1.687 64.926 63.100 0.233 0.000 0.790 113 P CB -0.171 31.638 31.700 0.182 0.000 0.780 114 H N -0.713 118.456 119.070 0.165 0.000 2.519 114 H HA 0.284 4.838 4.556 -0.003 0.000 0.289 114 H C 0.929 176.448 175.328 0.318 0.000 1.040 114 H CA -0.697 55.503 56.048 0.253 0.000 1.165 114 H CB 0.217 30.045 29.762 0.110 0.000 1.462 114 H HN 0.100 nan 8.280 nan 0.000 0.555 115 G N 1.790 110.779 108.800 0.315 0.000 2.343 115 G HA2 0.192 4.150 3.960 -0.003 0.000 0.254 115 G HA3 0.192 4.150 3.960 -0.003 0.000 0.254 115 G C 1.011 175.874 174.900 -0.061 0.000 1.277 115 G CA -0.370 44.800 45.100 0.117 0.000 0.909 115 G HN 0.538 nan 8.290 nan 0.000 0.502 116 I N 1.770 122.265 120.570 -0.125 0.000 3.928 116 I HA 0.324 4.492 4.170 -0.003 0.000 0.335 116 I C 0.621 176.563 176.117 -0.292 0.000 1.325 116 I CA -0.631 60.478 61.300 -0.318 0.000 1.107 116 I CB 0.084 37.899 38.000 -0.309 0.000 1.014 116 I HN 0.324 nan 8.210 nan 0.000 0.400 117 I N 3.396 123.857 120.570 -0.182 0.000 2.683 117 I HA 0.383 4.551 4.170 -0.003 0.000 0.286 117 I C 1.173 177.201 176.117 -0.148 0.000 1.175 117 I CA 0.627 61.842 61.300 -0.141 0.000 1.429 117 I CB -0.116 37.839 38.000 -0.075 0.000 1.371 117 I HN 0.545 nan 8.210 nan 0.000 0.569 118 G N 6.044 114.765 108.800 -0.133 0.000 2.176 118 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.253 118 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.253 118 G C 0.720 175.530 174.900 -0.150 0.000 0.979 118 G CA 0.370 45.400 45.100 -0.118 0.000 0.641 118 G HN 0.795 nan 8.290 nan 0.000 0.530 119 R N 0.153 120.525 120.500 -0.213 0.000 2.524 119 R HA 0.782 5.120 4.340 -0.003 0.000 0.236 119 R C 0.204 176.410 176.300 -0.156 0.000 1.240 119 R CA -0.018 55.943 56.100 -0.232 0.000 1.111 119 R CB 0.755 30.809 30.300 -0.410 0.000 1.436 119 R HN 0.592 nan 8.270 nan 0.000 0.573 120 A N 0.634 123.391 122.820 -0.105 0.000 2.343 120 A HA 0.431 4.749 4.320 -0.003 0.000 0.316 120 A C -0.620 176.928 177.584 -0.061 0.000 1.104 120 A CA -0.658 51.340 52.037 -0.065 0.000 0.768 120 A CB 1.381 20.358 19.000 -0.037 0.000 1.213 120 A HN 0.352 nan 8.150 nan 0.000 0.456 121 V N 2.952 122.826 119.914 -0.067 0.000 2.508 121 V HA 0.245 4.363 4.120 -0.003 0.000 0.281 121 V C -0.066 175.955 176.094 -0.123 0.000 1.041 121 V CA 0.023 62.263 62.300 -0.101 0.000 1.016 121 V CB 1.139 32.949 31.823 -0.022 0.000 0.984 121 V HN 0.581 nan 8.190 nan 0.000 0.478 122 V N 6.816 126.632 119.914 -0.163 0.000 2.357 122 V HA 0.349 4.467 4.120 -0.003 0.000 0.284 122 V C -0.170 175.801 176.094 -0.205 0.000 1.018 122 V CA -0.652 61.496 62.300 -0.253 0.000 0.841 122 V CB 1.514 32.996 31.823 -0.568 0.000 0.991 122 V HN 0.657 nan 8.190 nan 0.000 0.437 123 L N 5.864 127.021 121.223 -0.110 0.000 2.331 123 L HA 0.456 4.794 4.340 -0.003 0.000 0.278 123 L C 0.064 176.862 176.870 -0.121 0.000 1.106 123 L CA 0.520 55.379 54.840 0.032 0.000 0.824 123 L CB 0.265 42.391 42.059 0.112 0.000 1.142 123 L HN 0.581 nan 8.230 nan 0.000 0.443 124 H N 3.528 122.674 119.070 0.127 0.000 2.502 124 H HA 0.177 4.736 4.556 0.005 0.000 0.338 124 H C 0.251 175.722 175.328 0.239 0.000 1.155 124 H CA 0.119 56.255 56.048 0.146 0.000 1.237 124 H CB 1.616 31.462 29.762 0.139 0.000 1.534 124 H HN 0.778 nan 8.280 nan 0.000 0.523 125 E N 1.815 122.201 120.200 0.310 0.000 2.230 125 E HA -0.032 4.316 4.350 -0.003 0.000 0.192 125 E C 0.380 177.165 176.600 0.308 0.000 0.987 125 E CA 0.586 57.161 56.400 0.292 0.000 0.841 125 E CB 0.595 30.388 29.700 0.156 0.000 0.783 125 E HN 0.536 nan 8.360 nan 0.000 0.481 126 K N 0.016 120.521 120.400 0.176 0.000 2.208 126 K HA 0.662 4.980 4.320 -0.003 0.000 0.241 126 K C -1.099 175.470 176.600 -0.053 0.000 1.087 126 K CA -0.638 55.631 56.287 -0.031 0.000 0.883 126 K CB 1.336 33.808 32.500 -0.047 0.000 1.360 126 K HN -0.025 nan 8.250 nan 0.000 0.496 127 A N 0.971 123.704 122.820 -0.144 0.000 2.316 127 A HA 0.185 4.503 4.320 -0.003 0.000 0.284 127 A C -0.472 177.049 177.584 -0.105 0.000 1.115 127 A CA -0.448 51.518 52.037 -0.118 0.000 0.812 127 A CB 0.351 19.252 19.000 -0.165 0.000 1.064 127 A HN 0.744 nan 8.150 nan 0.000 0.489 128 D N 0.623 120.981 120.400 -0.070 0.000 2.455 128 D HA 0.051 4.690 4.640 -0.003 0.000 0.241 128 D C 0.215 176.308 176.300 -0.345 0.000 1.138 128 D CA 0.490 54.450 54.000 -0.067 0.000 0.877 128 D CB 0.927 41.821 40.800 0.157 0.000 1.187 128 D HN 0.606 nan 8.370 nan 0.000 0.451 129 D N 1.612 121.859 120.400 -0.255 0.000 2.369 129 D HA -0.074 4.564 4.640 -0.003 0.000 0.211 129 D C 0.059 176.217 176.300 -0.238 0.000 1.077 129 D CA -0.189 53.619 54.000 -0.319 0.000 0.842 129 D CB -0.285 40.433 40.800 -0.136 0.000 0.947 129 D HN 0.358 nan 8.370 nan 0.000 0.509 130 Y N -0.253 120.178 120.300 0.220 0.000 4.409 130 Y HA -0.140 4.408 4.550 -0.005 0.000 0.228 130 Y C 1.648 177.646 175.900 0.164 0.000 1.108 130 Y CA 0.258 58.469 58.100 0.184 0.000 1.955 130 Y CB -2.317 36.250 38.460 0.179 0.000 1.615 130 Y HN 0.388 nan 8.280 nan 0.000 0.665 131 G N -0.186 108.827 108.800 0.356 0.000 2.221 131 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.265 131 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.265 131 G C 0.743 175.728 174.900 0.141 0.000 1.041 131 G CA 0.630 45.870 45.100 0.235 0.000 0.807 131 G HN 0.571 nan 8.290 nan 0.000 0.502 132 K N -0.417 120.060 120.400 0.128 0.000 2.413 132 K HA 0.288 4.606 4.320 -0.003 0.000 0.204 132 K C 1.498 178.137 176.600 0.064 0.000 1.041 132 K CA 0.541 56.887 56.287 0.098 0.000 1.082 132 K CB 0.498 33.075 32.500 0.130 0.000 0.871 132 K HN 0.528 nan 8.250 nan 0.000 0.535 133 S N 0.160 115.894 115.700 0.058 0.000 2.677 133 S HA 0.169 4.637 4.470 -0.003 0.000 0.290 133 S C 0.287 174.924 174.600 0.063 0.000 1.124 133 S CA -0.322 57.909 58.200 0.052 0.000 1.017 133 S CB 1.019 64.245 63.200 0.045 0.000 1.215 133 S HN 0.162 nan 8.310 nan 0.000 0.524 134 D N -2.526 117.915 120.400 0.069 0.000 2.540 134 D HA 0.168 4.806 4.640 -0.003 0.000 0.229 134 D C 0.163 176.509 176.300 0.076 0.000 1.250 134 D CA -0.327 53.708 54.000 0.058 0.000 0.817 134 D CB -0.880 39.939 40.800 0.032 0.000 1.060 134 D HN 0.708 nan 8.370 nan 0.000 0.508 135 H N 1.048 120.115 119.070 -0.004 0.000 2.948 135 H HA 0.097 4.651 4.556 -0.002 0.000 0.351 135 H C -1.359 173.963 175.328 -0.009 0.000 1.079 135 H CA -0.810 55.233 56.048 -0.009 0.000 1.407 135 H CB 1.244 30.997 29.762 -0.015 0.000 1.373 135 H HN -0.155 nan 8.280 nan 0.000 0.605 136 P HA 0.008 nan 4.420 nan 0.000 0.239 136 P C 0.516 177.906 177.300 0.150 0.000 1.188 136 P CA 0.513 63.661 63.100 0.081 0.000 0.794 136 P CB 0.478 32.168 31.700 -0.017 0.000 0.937 137 D N -0.505 120.096 120.400 0.336 0.000 2.218 137 D HA -0.133 4.505 4.640 -0.003 0.000 0.204 137 D C 2.089 178.382 176.300 -0.012 0.000 0.976 137 D CA 1.113 55.189 54.000 0.126 0.000 0.853 137 D CB -0.685 40.148 40.800 0.055 0.000 0.939 137 D HN 0.059 nan 8.370 nan 0.000 0.481 138 S N 0.086 115.800 115.700 0.024 0.000 2.380 138 S HA -0.252 4.216 4.470 -0.003 0.000 0.229 138 S C 1.919 176.539 174.600 0.033 0.000 1.043 138 S CA 1.272 59.465 58.200 -0.012 0.000 1.038 138 S CB -0.002 63.227 63.200 0.048 0.000 0.872 138 S HN 0.041 nan 8.310 nan 0.000 0.456 139 R N 0.386 120.919 120.500 0.055 0.000 2.307 139 R HA 0.249 4.587 4.340 -0.003 0.000 0.199 139 R C 2.237 178.589 176.300 0.086 0.000 1.000 139 R CA 0.857 57.004 56.100 0.079 0.000 1.023 139 R CB 0.074 30.410 30.300 0.060 0.000 0.908 139 R HN 0.440 nan 8.270 nan 0.000 0.473 140 K N -2.142 118.264 120.400 0.011 0.000 2.312 140 K HA 0.080 4.398 4.320 -0.003 0.000 0.206 140 K C 1.261 177.744 176.600 -0.195 0.000 1.121 140 K CA 1.350 57.627 56.287 -0.018 0.000 0.923 140 K CB 0.712 33.179 32.500 -0.054 0.000 1.162 140 K HN 0.162 nan 8.250 nan 0.000 0.478 141 T N -1.470 112.851 114.554 -0.387 0.000 3.084 141 T HA 0.288 4.636 4.350 -0.003 0.000 0.270 141 T C 0.975 175.204 174.700 -0.785 0.000 1.008 141 T CA 0.466 62.149 62.100 -0.695 0.000 0.900 141 T CB 0.477 69.049 68.868 -0.492 0.000 1.084 141 T HN 0.387 nan 8.240 nan 0.000 0.538 142 G N 2.131 110.394 108.800 -0.895 0.000 2.582 142 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.288 142 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.288 142 G C -0.105 174.626 174.900 -0.283 0.000 1.247 142 G CA 0.266 45.148 45.100 -0.363 0.000 0.972 142 G HN 0.947 nan 8.290 nan 0.000 0.557 143 N N -0.339 118.218 118.700 -0.238 0.000 2.732 143 N HA 0.613 5.351 4.740 -0.003 0.000 0.235 143 N C 0.319 175.700 175.510 -0.215 0.000 1.466 143 N CA 0.987 53.844 53.050 -0.321 0.000 0.751 143 N CB 0.536 38.760 38.487 -0.440 0.000 1.317 143 N HN 1.165 nan 8.380 nan 0.000 0.525 144 A N 1.053 123.768 122.820 -0.175 0.000 2.430 144 A HA 0.670 4.989 4.320 -0.003 0.000 0.243 144 A C 1.264 178.872 177.584 0.040 0.000 1.254 144 A CA 0.327 52.302 52.037 -0.104 0.000 0.914 144 A CB -0.489 18.383 19.000 -0.213 0.000 0.998 144 A HN 0.861 nan 8.150 nan 0.000 0.515 145 G N -0.818 108.001 108.800 0.031 0.000 2.593 145 G HA2 0.182 4.140 3.960 -0.003 0.000 0.237 145 G HA3 0.182 4.140 3.960 -0.003 0.000 0.237 145 G C 0.692 175.724 174.900 0.220 0.000 1.312 145 G CA -0.281 44.881 45.100 0.103 0.000 0.896 145 G HN 1.423 nan 8.290 nan 0.000 0.574 146 G N -0.769 108.134 108.800 0.172 0.000 2.527 146 G HA2 0.487 4.445 3.960 -0.003 0.000 0.279 146 G HA3 0.487 4.445 3.960 -0.003 0.000 0.279 146 G C 0.166 175.162 174.900 0.161 0.000 1.374 146 G CA 0.162 45.350 45.100 0.148 0.000 1.053 146 G HN 0.796 nan 8.290 nan 0.000 0.539 147 R N -0.380 120.117 120.500 -0.004 0.000 2.545 147 R HA 0.272 4.610 4.340 -0.003 0.000 0.289 147 R C 0.729 176.963 176.300 -0.109 0.000 1.327 147 R CA -0.442 55.545 56.100 -0.188 0.000 1.040 147 R CB 1.707 31.889 30.300 -0.197 0.000 1.176 147 R HN 0.365 nan 8.270 nan 0.000 0.518 148 V N -0.892 118.967 119.914 -0.092 0.000 3.235 148 V HA 0.473 4.591 4.120 -0.003 0.000 0.259 148 V C 0.586 176.636 176.094 -0.074 0.000 1.133 148 V CA 0.898 63.160 62.300 -0.064 0.000 1.128 148 V CB 0.248 32.034 31.823 -0.061 0.000 0.757 148 V HN 0.567 nan 8.190 nan 0.000 0.469 149 A N -0.589 122.175 122.820 -0.093 0.000 2.608 149 A HA 0.826 5.144 4.320 -0.003 0.000 0.292 149 A C -0.750 176.782 177.584 -0.087 0.000 1.066 149 A CA -0.034 51.962 52.037 -0.068 0.000 0.676 149 A CB 1.386 20.367 19.000 -0.032 0.000 1.277 149 A HN 1.512 nan 8.150 nan 0.000 0.413 150 c N -0.925 117.638 118.600 -0.062 0.000 3.307 150 c HA 1.019 5.587 4.570 -0.003 0.000 0.333 150 c C 0.005 174.076 174.090 -0.031 0.000 1.291 150 c CA -0.031 56.256 56.329 -0.070 0.000 1.273 150 c CB 1.189 43.626 42.510 -0.121 0.000 1.580 150 c HN 2.395 nan 8.230 nan 0.000 0.481 151 G N -0.105 108.683 108.800 -0.020 0.000 2.718 151 G HA2 0.724 4.682 3.960 -0.003 0.000 0.295 151 G HA3 0.724 4.682 3.960 -0.003 0.000 0.295 151 G C -1.091 173.800 174.900 -0.014 0.000 1.421 151 G CA -0.026 45.071 45.100 -0.004 0.000 0.902 151 G HN 2.195 nan 8.290 nan 0.000 0.501 152 V N 1.887 121.790 119.914 -0.018 0.000 2.583 152 V HA 0.517 4.635 4.120 -0.003 0.000 0.287 152 V C 0.422 176.496 176.094 -0.033 0.000 1.051 152 V CA -0.648 61.630 62.300 -0.037 0.000 1.010 152 V CB 0.392 32.189 31.823 -0.043 0.000 0.988 152 V HN 0.532 nan 8.190 nan 0.000 0.478 153 I N 7.517 128.040 120.570 -0.078 0.000 2.578 153 I HA 0.323 4.491 4.170 -0.003 0.000 0.286 153 I C 1.154 177.233 176.117 -0.064 0.000 1.126 153 I CA 0.881 62.124 61.300 -0.095 0.000 1.380 153 I CB -0.151 37.699 38.000 -0.251 0.000 1.408 153 I HN 0.819 nan 8.210 nan 0.000 0.532 154 G N 6.507 115.299 108.800 -0.013 0.000 2.461 154 G HA2 0.646 4.604 3.960 -0.003 0.000 0.329 154 G HA3 0.646 4.604 3.960 -0.003 0.000 0.329 154 G C -0.345 174.563 174.900 0.014 0.000 1.170 154 G CA -0.845 44.253 45.100 -0.002 0.000 0.935 154 G HN 0.488 nan 8.290 nan 0.000 0.492 155 I N 0.776 121.354 120.570 0.012 0.000 2.533 155 I HA 0.061 4.229 4.170 -0.003 0.000 0.284 155 I C 0.413 176.544 176.117 0.025 0.000 1.109 155 I CA -0.191 61.121 61.300 0.020 0.000 1.412 155 I CB 0.892 38.902 38.000 0.017 0.000 1.396 155 I HN 0.234 nan 8.210 nan 0.000 0.543 156 L N 0.000 121.243 121.223 0.033 0.000 2.949 156 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 156 L CA 0.000 54.859 54.840 0.032 0.000 0.813 156 L CB 0.000 42.087 42.059 0.046 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502