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 1sjn_1_C DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD EAGLASTSRG DGGH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 T N 4.199 118.756 114.554 0.005 0.000 2.856 3 T HA 0.621 4.970 4.350 -0.001 0.000 0.292 3 T C 0.069 174.774 174.700 0.009 0.000 0.980 3 T CA 0.433 62.538 62.100 0.008 0.000 1.091 3 T CB 1.368 70.239 68.868 0.006 0.000 0.936 3 T HN 0.630 nan 8.240 nan 0.000 0.503 4 T N 0.752 115.313 114.554 0.012 0.000 2.925 4 T HA 0.701 5.050 4.350 -0.001 0.000 0.285 4 T C -0.725 173.985 174.700 0.016 0.000 1.021 4 T CA -1.010 61.097 62.100 0.013 0.000 1.042 4 T CB 1.257 70.133 68.868 0.013 0.000 1.037 4 T HN 0.321 nan 8.240 nan 0.000 0.481 5 L N 2.348 123.581 121.223 0.017 0.000 2.343 5 L HA 0.745 5.084 4.340 -0.001 0.000 0.278 5 L C 0.096 176.978 176.870 0.021 0.000 0.996 5 L CA -0.660 54.193 54.840 0.021 0.000 0.831 5 L CB 0.849 42.921 42.059 0.021 0.000 1.232 5 L HN 1.051 nan 8.230 nan 0.000 0.413 6 A N 5.981 128.814 122.820 0.022 0.000 2.440 6 A HA 0.529 4.849 4.320 -0.001 0.000 0.251 6 A C -0.420 177.176 177.584 0.020 0.000 1.089 6 A CA -0.001 52.046 52.037 0.018 0.000 0.779 6 A CB 0.062 19.071 19.000 0.015 0.000 1.022 6 A HN 0.836 nan 8.150 nan 0.000 0.492 7 I N 2.445 123.026 120.570 0.018 0.000 2.656 7 I HA 0.515 4.684 4.170 -0.001 0.000 0.292 7 I C -1.387 174.738 176.117 0.015 0.000 1.144 7 I CA -0.695 60.617 61.300 0.021 0.000 1.038 7 I CB 2.147 40.164 38.000 0.029 0.000 1.244 7 I HN 0.365 nan 8.210 nan 0.000 0.420 8 V N 7.342 127.263 119.914 0.012 0.000 2.417 8 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 8 V C 0.076 176.177 176.094 0.012 0.000 1.024 8 V CA -0.656 61.648 62.300 0.006 0.000 0.861 8 V CB 1.618 33.438 31.823 -0.005 0.000 0.985 8 V HN 0.628 nan 8.190 nan 0.000 0.436 9 R N 4.570 125.076 120.500 0.010 0.000 2.325 9 R HA 0.318 4.658 4.340 -0.001 0.000 0.323 9 R C 0.779 177.082 176.300 0.006 0.000 1.177 9 R CA -0.245 55.861 56.100 0.011 0.000 1.018 9 R CB 0.459 30.762 30.300 0.004 0.000 1.070 9 R HN 0.682 nan 8.270 nan 0.000 0.495 10 L N 0.541 121.770 121.223 0.010 0.000 2.156 10 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 10 L C 0.934 177.807 176.870 0.005 0.000 1.095 10 L CA 1.070 55.913 54.840 0.006 0.000 0.770 10 L CB -0.051 42.013 42.059 0.010 0.000 0.914 10 L HN 0.477 nan 8.230 nan 0.000 0.439 11 D N 0.380 120.785 120.400 0.008 0.000 2.454 11 D HA 0.147 4.787 4.640 -0.001 0.000 0.225 11 D C -1.701 174.593 176.300 -0.011 0.000 1.081 11 D CA -1.973 52.027 54.000 0.001 0.000 0.864 11 D CB 1.707 42.511 40.800 0.008 0.000 1.040 11 D HN -0.054 nan 8.370 nan 0.000 0.517 12 P HA 0.036 nan 4.420 nan 0.000 0.226 12 P C 1.076 178.354 177.300 -0.037 0.000 1.153 12 P CA 0.289 63.376 63.100 -0.022 0.000 0.777 12 P CB 0.328 32.018 31.700 -0.017 0.000 0.794 13 G N -0.471 108.305 108.800 -0.040 0.000 3.181 13 G HA2 0.245 4.204 3.960 -0.001 0.000 0.219 13 G HA3 0.245 4.204 3.960 -0.001 0.000 0.219 13 G C 0.367 175.211 174.900 -0.092 0.000 1.182 13 G CA -0.101 44.966 45.100 -0.055 0.000 0.791 13 G HN 0.206 nan 8.290 nan 0.000 0.537 14 L N 0.303 121.457 121.223 -0.115 0.000 2.330 14 L HA 0.450 4.789 4.340 -0.001 0.000 0.271 14 L C -2.232 174.482 176.870 -0.260 0.000 1.013 14 L CA -2.387 52.313 54.840 -0.232 0.000 0.816 14 L CB 2.062 44.007 42.059 -0.190 0.000 1.287 14 L HN -0.172 nan 8.230 nan 0.000 0.435 15 P HA 0.116 nan 4.420 nan 0.000 0.272 15 P C -0.641 176.592 177.300 -0.112 0.000 1.230 15 P CA -0.591 62.344 63.100 -0.275 0.000 0.788 15 P CB 0.516 32.009 31.700 -0.345 0.000 0.949 16 L N 4.240 125.462 121.223 -0.001 0.000 2.453 16 L HA 0.217 4.556 4.340 -0.001 0.000 0.272 16 L C -1.990 174.989 176.870 0.181 0.000 1.182 16 L CA -1.325 53.560 54.840 0.075 0.000 0.858 16 L CB -0.898 41.187 42.059 0.043 0.000 1.120 16 L HN 0.330 nan 8.230 nan 0.000 0.474 17 P HA 0.123 nan 4.420 nan 0.000 0.265 17 P C -1.199 176.159 177.300 0.096 0.000 1.187 17 P CA 0.101 63.306 63.100 0.176 0.000 0.766 17 P CB 0.570 32.321 31.700 0.085 0.000 0.820 18 S N 1.658 117.393 115.700 0.059 0.000 2.651 18 S HA 0.562 5.031 4.470 -0.001 0.000 0.279 18 S C -0.788 173.805 174.600 -0.013 0.000 1.148 18 S CA -1.155 57.060 58.200 0.025 0.000 0.837 18 S CB 1.612 64.834 63.200 0.036 0.000 1.138 18 S HN 0.263 nan 8.310 nan 0.000 0.478 19 R N 0.238 120.728 120.500 -0.017 0.000 2.234 19 R HA 0.563 4.903 4.340 -0.001 0.000 0.324 19 R C 1.271 177.534 176.300 -0.063 0.000 1.054 19 R CA 0.205 56.290 56.100 -0.025 0.000 0.912 19 R CB 0.806 31.102 30.300 -0.007 0.000 1.030 19 R HN 0.868 nan 8.270 nan 0.000 0.455 20 A N 4.394 127.156 122.820 -0.097 0.000 1.969 20 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 20 A C 0.250 177.479 177.584 -0.592 0.000 1.169 20 A CA 1.110 52.972 52.037 -0.291 0.000 0.635 20 A CB -0.041 18.812 19.000 -0.244 0.000 0.810 20 A HN 0.710 nan 8.150 nan 0.000 0.445 21 H N -1.168 117.899 119.070 -0.005 0.000 2.980 21 H HA 0.209 4.764 4.556 -0.002 0.000 0.367 21 H C -1.527 173.798 175.328 -0.004 0.000 1.206 21 H CA -1.240 54.807 56.048 -0.003 0.000 1.126 21 H CB 0.726 30.486 29.762 -0.003 0.000 1.838 21 H HN 0.165 nan 8.280 nan 0.000 0.552 22 D N 0.462 120.936 120.400 0.124 0.000 2.455 22 D HA 0.124 4.763 4.640 -0.001 0.000 0.241 22 D C 1.418 177.752 176.300 0.058 0.000 1.138 22 D CA 1.845 55.884 54.000 0.065 0.000 0.877 22 D CB 0.945 41.773 40.800 0.047 0.000 1.187 22 D HN 0.923 nan 8.370 nan 0.000 0.451 23 G N 2.502 111.323 108.800 0.034 0.000 2.205 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.261 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.261 23 G C 0.206 175.119 174.900 0.021 0.000 0.980 23 G CA 0.038 45.151 45.100 0.021 0.000 0.632 23 G HN 0.525 nan 8.290 nan 0.000 0.533 24 D N 0.160 120.584 120.400 0.040 0.000 2.414 24 D HA 0.566 5.206 4.640 -0.001 0.000 0.242 24 D C 1.497 177.799 176.300 0.003 0.000 1.129 24 D CA 0.628 54.650 54.000 0.037 0.000 0.885 24 D CB 1.123 41.967 40.800 0.073 0.000 1.198 24 D HN 0.382 nan 8.370 nan 0.000 0.437 25 A N 2.489 125.300 122.820 -0.014 0.000 1.968 25 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 25 A C 1.164 178.708 177.584 -0.066 0.000 1.169 25 A CA 1.297 53.308 52.037 -0.043 0.000 0.638 25 A CB -0.249 18.715 19.000 -0.060 0.000 0.812 25 A HN 0.499 nan 8.150 nan 0.000 0.446 26 G N -0.979 107.783 108.800 -0.063 0.000 2.454 26 G HA2 0.521 4.480 3.960 -0.001 0.000 0.329 26 G HA3 0.521 4.480 3.960 -0.001 0.000 0.329 26 G C -0.450 174.420 174.900 -0.050 0.000 1.177 26 G CA 0.130 45.182 45.100 -0.079 0.000 0.951 26 G HN 0.839 nan 8.290 nan 0.000 0.485 27 V N -0.818 119.066 119.914 -0.051 0.000 2.472 27 V HA 0.493 4.612 4.120 -0.001 0.000 0.290 27 V C -0.738 175.311 176.094 -0.075 0.000 1.037 27 V CA -1.276 60.996 62.300 -0.046 0.000 0.908 27 V CB 1.698 33.508 31.823 -0.021 0.000 0.985 27 V HN 0.497 nan 8.190 nan 0.000 0.454 28 D N 4.300 124.630 120.400 -0.116 0.000 2.308 28 D HA 0.433 5.072 4.640 -0.001 0.000 0.251 28 D C -0.071 176.052 176.300 -0.295 0.000 1.127 28 D CA 0.231 54.111 54.000 -0.199 0.000 0.876 28 D CB 1.664 42.312 40.800 -0.254 0.000 1.176 28 D HN 0.571 nan 8.370 nan 0.000 0.446 29 L N 2.617 123.705 121.223 -0.225 0.000 2.326 29 L HA 0.253 4.593 4.340 -0.001 0.000 0.278 29 L C -0.058 176.649 176.870 -0.271 0.000 1.092 29 L CA -0.751 53.987 54.840 -0.170 0.000 0.810 29 L CB 0.333 42.365 42.059 -0.045 0.000 1.153 29 L HN 0.265 nan 8.230 nan 0.000 0.439 30 Y N 0.807 121.117 120.300 0.017 0.000 2.301 30 Y HA 0.181 4.731 4.550 -0.000 0.000 0.325 30 Y C 0.809 176.722 175.900 0.022 0.000 1.203 30 Y CA -0.075 58.037 58.100 0.019 0.000 1.255 30 Y CB 1.493 39.963 38.460 0.017 0.000 1.232 30 Y HN 0.492 nan 8.280 nan 0.000 0.501 31 S N 1.097 116.903 115.700 0.177 0.000 2.523 31 S HA 0.430 4.899 4.470 -0.001 0.000 0.275 31 S C 0.803 175.476 174.600 0.122 0.000 1.281 31 S CA -0.237 58.035 58.200 0.119 0.000 1.050 31 S CB 0.566 63.818 63.200 0.085 0.000 0.937 31 S HN 0.835 nan 8.310 nan 0.000 0.492 32 A N 3.965 126.838 122.820 0.090 0.000 2.208 32 A HA 0.239 4.558 4.320 -0.001 0.000 0.209 32 A C 0.569 178.187 177.584 0.057 0.000 1.161 32 A CA 0.278 52.355 52.037 0.066 0.000 0.782 32 A CB -0.236 18.796 19.000 0.054 0.000 0.816 32 A HN 0.904 nan 8.150 nan 0.000 0.477 33 E N -0.514 119.723 120.200 0.063 0.000 2.429 33 E HA 0.457 4.806 4.350 -0.001 0.000 0.276 33 E C -1.955 174.687 176.600 0.070 0.000 0.953 33 E CA -1.128 55.306 56.400 0.058 0.000 0.787 33 E CB 0.973 30.700 29.700 0.044 0.000 1.307 33 E HN 0.069 nan 8.360 nan 0.000 0.458 34 D N 0.924 121.371 120.400 0.078 0.000 2.177 34 D HA 0.466 5.106 4.640 -0.001 0.000 0.247 34 D C -0.642 175.686 176.300 0.047 0.000 1.063 34 D CA -0.390 53.667 54.000 0.095 0.000 0.867 34 D CB 2.224 43.125 40.800 0.169 0.000 1.168 34 D HN 0.162 nan 8.370 nan 0.000 0.445 35 V N 1.354 121.275 119.914 0.011 0.000 2.932 35 V HA 0.245 4.364 4.120 -0.001 0.000 0.307 35 V C -0.569 175.507 176.094 -0.030 0.000 1.147 35 V CA -0.858 61.441 62.300 -0.002 0.000 0.951 35 V CB 2.649 34.472 31.823 -0.000 0.000 1.031 35 V HN 0.523 nan 8.190 nan 0.000 0.426 36 E N 3.809 123.997 120.200 -0.020 0.000 2.176 36 E HA 0.664 5.014 4.350 -0.001 0.000 0.267 36 E C -1.755 174.833 176.600 -0.019 0.000 0.893 36 E CA -0.576 55.807 56.400 -0.029 0.000 0.761 36 E CB 1.656 31.345 29.700 -0.018 0.000 1.133 36 E HN 0.638 nan 8.360 nan 0.000 0.409 37 L N 4.009 125.219 121.223 -0.022 0.000 2.298 37 L HA 0.599 4.938 4.340 -0.001 0.000 0.284 37 L C 0.141 177.003 176.870 -0.014 0.000 1.013 37 L CA -0.849 53.981 54.840 -0.015 0.000 0.824 37 L CB 1.516 43.566 42.059 -0.016 0.000 1.221 37 L HN 0.681 nan 8.230 nan 0.000 0.418 38 A N 5.721 128.536 122.820 -0.009 0.000 2.366 38 A HA 0.530 4.850 4.320 -0.001 0.000 0.249 38 A C -2.313 175.266 177.584 -0.008 0.000 1.084 38 A CA -1.217 50.816 52.037 -0.008 0.000 0.794 38 A CB -0.320 18.677 19.000 -0.005 0.000 1.034 38 A HN 0.441 nan 8.150 nan 0.000 0.491 39 P HA 0.124 nan 4.420 nan 0.000 0.260 39 P C 1.028 178.324 177.300 -0.006 0.000 1.172 39 P CA 2.150 65.246 63.100 -0.007 0.000 0.760 39 P CB 0.273 31.969 31.700 -0.006 0.000 0.773 40 G N 2.098 110.894 108.800 -0.007 0.000 2.189 40 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.267 40 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.267 40 G C 0.368 175.264 174.900 -0.006 0.000 0.975 40 G CA -0.175 44.921 45.100 -0.007 0.000 0.644 40 G HN 0.520 nan 8.290 nan 0.000 0.537 41 R N 0.350 120.846 120.500 -0.006 0.000 2.549 41 R HA 0.675 5.014 4.340 -0.001 0.000 0.267 41 R C 0.881 177.178 176.300 -0.006 0.000 1.045 41 R CA -0.219 55.878 56.100 -0.005 0.000 1.115 41 R CB 0.890 31.187 30.300 -0.005 0.000 1.121 41 R HN 0.743 nan 8.270 nan 0.000 0.543 42 R N -0.749 119.748 120.500 -0.005 0.000 2.854 42 R HA 0.853 5.192 4.340 -0.001 0.000 0.271 42 R C -1.437 174.862 176.300 -0.002 0.000 0.994 42 R CA -0.956 55.141 56.100 -0.004 0.000 0.945 42 R CB 2.024 32.321 30.300 -0.005 0.000 1.194 42 R HN 0.567 nan 8.270 nan 0.000 0.476 43 A N 1.573 124.392 122.820 -0.001 0.000 2.572 43 A HA 0.537 4.856 4.320 -0.001 0.000 0.295 43 A C -1.869 175.718 177.584 0.005 0.000 1.072 43 A CA -0.830 51.209 52.037 0.003 0.000 0.691 43 A CB 2.022 21.024 19.000 0.004 0.000 1.291 43 A HN 0.571 nan 8.150 nan 0.000 0.404 44 L N 2.251 123.480 121.223 0.009 0.000 2.262 44 L HA 0.620 4.959 4.340 -0.001 0.000 0.288 44 L C -0.931 175.951 176.870 0.019 0.000 1.035 44 L CA -0.170 54.678 54.840 0.013 0.000 0.820 44 L CB 1.031 43.099 42.059 0.014 0.000 1.204 44 L HN 0.418 nan 8.230 nan 0.000 0.424 45 V N 5.908 125.835 119.914 0.021 0.000 2.398 45 V HA 0.496 4.615 4.120 -0.001 0.000 0.286 45 V C 0.464 176.580 176.094 0.038 0.000 1.026 45 V CA -0.806 61.511 62.300 0.028 0.000 0.868 45 V CB 1.435 33.273 31.823 0.025 0.000 0.982 45 V HN 0.633 nan 8.190 nan 0.000 0.443 46 R N 2.143 122.669 120.500 0.043 0.000 2.491 46 R HA 0.256 4.596 4.340 -0.001 0.000 0.283 46 R C 1.149 177.485 176.300 0.061 0.000 1.072 46 R CA 0.392 56.523 56.100 0.052 0.000 1.048 46 R CB 0.739 31.068 30.300 0.047 0.000 0.983 46 R HN 0.919 nan 8.270 nan 0.000 0.450 47 T N -1.320 113.275 114.554 0.069 0.000 3.060 47 T HA 0.153 4.502 4.350 -0.001 0.000 0.249 47 T C 1.336 176.091 174.700 0.092 0.000 1.079 47 T CA 0.252 62.404 62.100 0.086 0.000 1.013 47 T CB 0.503 69.420 68.868 0.082 0.000 0.975 47 T HN 0.814 nan 8.240 nan 0.000 0.518 48 G N 1.077 109.919 108.800 0.070 0.000 2.162 48 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.260 48 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.260 48 G C 0.139 175.071 174.900 0.053 0.000 0.976 48 G CA 0.445 45.578 45.100 0.055 0.000 0.655 48 G HN 1.627 nan 8.290 nan 0.000 0.533 49 V N -3.452 116.500 119.914 0.064 0.000 2.962 49 V HA 1.020 5.139 4.120 -0.001 0.000 0.313 49 V C -0.061 176.066 176.094 0.055 0.000 1.099 49 V CA -0.478 61.856 62.300 0.057 0.000 0.971 49 V CB 1.971 33.836 31.823 0.070 0.000 1.028 49 V HN 1.883 nan 8.190 nan 0.000 0.430 50 A N 2.463 125.304 122.820 0.036 0.000 2.414 50 A HA 1.004 5.323 4.320 -0.001 0.000 0.306 50 A C -0.472 177.128 177.584 0.027 0.000 1.054 50 A CA -0.166 51.884 52.037 0.021 0.000 0.724 50 A CB 1.901 20.878 19.000 -0.037 0.000 1.267 50 A HN 2.402 nan 8.150 nan 0.000 0.418 51 V N -1.959 117.982 119.914 0.045 0.000 3.102 51 V HA 0.963 5.082 4.120 -0.001 0.000 0.312 51 V C -0.065 176.056 176.094 0.046 0.000 1.135 51 V CA -0.424 61.904 62.300 0.047 0.000 1.022 51 V CB 1.745 33.606 31.823 0.064 0.000 1.056 51 V HN 1.896 nan 8.190 nan 0.000 0.436 52 A N 2.047 124.892 122.820 0.041 0.000 2.786 52 A HA 0.709 5.028 4.320 -0.001 0.000 0.346 52 A C -0.290 177.329 177.584 0.059 0.000 1.265 52 A CA -0.492 51.572 52.037 0.045 0.000 0.858 52 A CB 0.154 19.170 19.000 0.027 0.000 1.118 52 A HN 1.174 nan 8.150 nan 0.000 0.482 53 V N 3.733 123.693 119.914 0.078 0.000 2.540 53 V HA 0.088 4.207 4.120 -0.001 0.000 0.297 53 V C -1.930 174.214 176.094 0.083 0.000 1.024 53 V CA -0.578 61.766 62.300 0.073 0.000 1.105 53 V CB 0.516 32.386 31.823 0.078 0.000 0.938 53 V HN 0.659 nan 8.190 nan 0.000 0.482 54 P HA 0.045 nan 4.420 nan 0.000 0.269 54 P C -0.324 177.057 177.300 0.136 0.000 1.209 54 P CA -0.369 62.790 63.100 0.098 0.000 0.776 54 P CB 0.292 32.031 31.700 0.065 0.000 0.876 55 F N 2.661 122.622 119.950 0.018 0.000 2.623 55 F HA 0.267 4.794 4.527 -0.001 0.000 0.383 55 F C 1.517 177.326 175.800 0.015 0.000 1.077 55 F CA 1.873 59.883 58.000 0.017 0.000 1.268 55 F CB -0.467 38.542 39.000 0.015 0.000 1.053 55 F HN 0.673 nan 8.300 nan 0.000 0.571 56 G N 4.731 113.170 108.800 -0.603 0.000 2.176 56 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.232 56 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.232 56 G C -0.039 174.742 174.900 -0.199 0.000 0.986 56 G CA 0.197 45.008 45.100 -0.481 0.000 0.643 56 G HN 0.674 nan 8.290 nan 0.000 0.522 57 M N -0.703 118.834 119.600 -0.106 0.000 2.755 57 M HA 0.805 5.285 4.480 -0.001 0.000 0.298 57 M C -0.731 175.560 176.300 -0.015 0.000 1.251 57 M CA -1.115 54.157 55.300 -0.046 0.000 0.817 57 M CB 2.760 35.349 32.600 -0.018 0.000 1.760 57 M HN 0.258 nan 8.290 nan 0.000 0.473 58 V N 0.119 120.031 119.914 -0.003 0.000 2.888 58 V HA 0.832 4.952 4.120 -0.001 0.000 0.309 58 V C -0.807 175.296 176.094 0.015 0.000 1.114 58 V CA -0.308 61.999 62.300 0.012 0.000 0.940 58 V CB 2.246 34.073 31.823 0.007 0.000 1.021 58 V HN 0.911 nan 8.190 nan 0.000 0.426 59 G N 5.231 114.045 108.800 0.024 0.000 2.377 59 G HA2 0.666 4.625 3.960 -0.001 0.000 0.299 59 G HA3 0.666 4.625 3.960 -0.001 0.000 0.299 59 G C -1.306 173.609 174.900 0.024 0.000 1.150 59 G CA -0.525 44.587 45.100 0.021 0.000 0.847 59 G HN 0.757 nan 8.290 nan 0.000 0.501 60 L N 1.881 123.118 121.223 0.023 0.000 2.409 60 L HA 0.371 4.710 4.340 -0.001 0.000 0.272 60 L C -0.503 176.440 176.870 0.121 0.000 0.980 60 L CA -1.010 53.883 54.840 0.089 0.000 0.826 60 L CB 2.537 44.686 42.059 0.150 0.000 1.268 60 L HN 0.200 nan 8.230 nan 0.000 0.407 61 V N 2.640 122.648 119.914 0.155 0.000 2.364 61 V HA 0.357 4.476 4.120 -0.001 0.000 0.272 61 V C -0.164 176.071 176.094 0.235 0.000 1.036 61 V CA -0.348 62.031 62.300 0.131 0.000 0.880 61 V CB 0.716 32.573 31.823 0.057 0.000 0.991 61 V HN 0.632 nan 8.190 nan 0.000 0.460 62 H N 5.024 124.083 119.070 -0.018 0.000 2.569 62 H HA 0.412 4.970 4.556 0.003 0.000 0.357 62 H C -2.481 172.835 175.328 -0.020 0.000 1.153 62 H CA -2.264 53.774 56.048 -0.017 0.000 1.193 62 H CB 2.676 32.429 29.762 -0.015 0.000 1.602 62 H HN 0.409 nan 8.280 nan 0.000 0.523 63 P HA 0.092 nan 4.420 nan 0.000 0.274 63 P C -0.469 176.856 177.300 0.042 0.000 1.231 63 P CA -0.279 62.842 63.100 0.034 0.000 0.790 63 P CB 0.842 32.544 31.700 0.003 0.000 0.951 64 R N 0.876 121.387 120.500 0.018 0.000 2.390 64 R HA 0.138 4.477 4.340 -0.001 0.000 0.291 64 R C 1.589 177.895 176.300 0.011 0.000 1.070 64 R CA -0.000 56.108 56.100 0.013 0.000 1.014 64 R CB 0.411 30.708 30.300 -0.004 0.000 1.007 64 R HN 0.569 nan 8.270 nan 0.000 0.466 65 S N 2.046 117.755 115.700 0.015 0.000 2.382 65 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 65 S C 1.961 176.564 174.600 0.006 0.000 1.027 65 S CA 1.064 59.270 58.200 0.010 0.000 0.991 65 S CB -0.318 62.889 63.200 0.011 0.000 0.823 65 S HN 0.786 nan 8.310 nan 0.000 0.469 66 G N 2.000 110.805 108.800 0.007 0.000 2.433 66 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.216 66 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.216 66 G C 1.485 176.387 174.900 0.002 0.000 1.186 66 G CA 0.992 46.096 45.100 0.006 0.000 0.779 66 G HN 0.511 nan 8.290 nan 0.000 0.543 67 L N 0.673 121.896 121.223 -0.000 0.000 2.141 67 L HA 0.033 4.372 4.340 -0.001 0.000 0.209 67 L C 3.373 180.240 176.870 -0.005 0.000 1.094 67 L CA 0.746 55.584 54.840 -0.004 0.000 0.763 67 L CB -0.288 41.767 42.059 -0.007 0.000 0.908 67 L HN 0.316 nan 8.230 nan 0.000 0.437 68 A N -0.772 122.046 122.820 -0.004 0.000 1.877 68 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 68 A C 2.449 180.030 177.584 -0.005 0.000 1.186 68 A CA 2.465 54.499 52.037 -0.006 0.000 0.620 68 A CB -0.855 18.142 19.000 -0.005 0.000 0.822 68 A HN 0.356 nan 8.150 nan 0.000 0.443 69 T N -1.537 113.015 114.554 -0.003 0.000 2.851 69 T HA -0.096 4.253 4.350 -0.001 0.000 0.262 69 T C 2.130 176.829 174.700 -0.003 0.000 1.043 69 T CA 1.535 63.633 62.100 -0.003 0.000 1.140 69 T CB -0.207 68.659 68.868 -0.002 0.000 0.872 69 T HN 0.534 nan 8.240 nan 0.000 0.446 70 R N 0.405 120.904 120.500 -0.002 0.000 2.090 70 R HA 0.030 4.370 4.340 -0.001 0.000 0.228 70 R C 1.956 178.254 176.300 -0.004 0.000 1.110 70 R CA 1.795 57.894 56.100 -0.002 0.000 0.973 70 R CB 0.029 30.329 30.300 0.000 0.000 0.869 70 R HN 0.462 nan 8.270 nan 0.000 0.440 71 V N -4.553 115.357 119.914 -0.006 0.000 3.398 71 V HA 0.491 4.610 4.120 -0.001 0.000 0.298 71 V C 0.685 176.773 176.094 -0.009 0.000 1.496 71 V CA 0.152 62.447 62.300 -0.008 0.000 1.044 71 V CB 0.535 32.351 31.823 -0.011 0.000 0.880 71 V HN 0.340 nan 8.190 nan 0.000 0.443 72 G N 1.273 110.067 108.800 -0.009 0.000 2.160 72 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 72 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 72 G C -0.300 174.594 174.900 -0.011 0.000 1.022 72 G CA 0.362 45.456 45.100 -0.009 0.000 0.741 72 G HN 0.821 nan 8.290 nan 0.000 0.508 73 L N 1.309 122.525 121.223 -0.011 0.000 2.360 73 L HA 0.747 5.086 4.340 -0.001 0.000 0.276 73 L C 0.464 177.327 176.870 -0.012 0.000 1.121 73 L CA 0.892 55.725 54.840 -0.012 0.000 0.845 73 L CB 1.361 43.413 42.059 -0.013 0.000 1.143 73 L HN 0.303 nan 8.230 nan 0.000 0.452 74 S N 4.377 120.069 115.700 -0.013 0.000 2.806 74 S HA 0.731 5.200 4.470 -0.001 0.000 0.306 74 S C -0.960 173.631 174.600 -0.014 0.000 1.167 74 S CA -0.718 57.473 58.200 -0.015 0.000 0.847 74 S CB 0.997 64.186 63.200 -0.017 0.000 1.216 74 S HN 0.482 nan 8.310 nan 0.000 0.532 75 I N 2.246 122.806 120.570 -0.018 0.000 2.447 75 I HA 0.314 4.483 4.170 -0.001 0.000 0.287 75 I C 0.857 176.961 176.117 -0.022 0.000 1.023 75 I CA -0.599 60.691 61.300 -0.017 0.000 1.083 75 I CB 2.102 40.093 38.000 -0.014 0.000 1.245 75 I HN 0.466 nan 8.210 nan 0.000 0.434 76 V N 4.420 124.323 119.914 -0.018 0.000 2.343 76 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 76 V C 1.659 177.739 176.094 -0.024 0.000 1.051 76 V CA 1.906 64.194 62.300 -0.019 0.000 1.036 76 V CB -0.650 31.163 31.823 -0.015 0.000 0.654 76 V HN 0.944 nan 8.190 nan 0.000 0.451 77 N N -0.466 118.219 118.700 -0.026 0.000 2.320 77 N HA 0.047 4.786 4.740 -0.001 0.000 0.237 77 N C 0.390 175.877 175.510 -0.038 0.000 1.129 77 N CA 0.115 53.147 53.050 -0.030 0.000 0.854 77 N CB 0.276 38.745 38.487 -0.029 0.000 1.083 77 N HN 0.300 nan 8.380 nan 0.000 0.504 78 S N 2.443 118.115 115.700 -0.045 0.000 2.549 78 S HA 0.185 4.655 4.470 -0.001 0.000 0.286 78 S C -2.087 172.458 174.600 -0.092 0.000 1.314 78 S CA -0.821 57.337 58.200 -0.070 0.000 1.062 78 S CB 0.104 63.255 63.200 -0.082 0.000 0.865 78 S HN 0.299 nan 8.310 nan 0.000 0.498 79 P HA 0.284 nan 4.420 nan 0.000 0.286 79 P C -0.111 177.172 177.300 -0.029 0.000 1.269 79 P CA -0.407 62.627 63.100 -0.110 0.000 0.787 79 P CB 0.573 32.176 31.700 -0.162 0.000 0.920 80 G N 2.194 110.994 108.800 0.000 0.000 2.378 80 G HA2 0.302 4.261 3.960 -0.001 0.000 0.255 80 G HA3 0.302 4.261 3.960 -0.001 0.000 0.255 80 G C -0.268 174.631 174.900 -0.001 0.000 1.270 80 G CA -0.120 44.974 45.100 -0.009 0.000 0.876 80 G HN 0.433 nan 8.290 nan 0.000 0.521 81 T N 3.799 118.336 114.554 -0.028 0.000 2.743 81 T HA 0.336 4.685 4.350 -0.001 0.000 0.292 81 T C 0.216 174.880 174.700 -0.059 0.000 0.972 81 T CA -0.295 61.791 62.100 -0.024 0.000 0.967 81 T CB 0.854 69.708 68.868 -0.023 0.000 0.926 81 T HN 0.235 nan 8.240 nan 0.000 0.459 82 I N 4.039 124.588 120.570 -0.034 0.000 2.307 82 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 82 I C 0.409 176.536 176.117 0.016 0.000 1.021 82 I CA -0.908 60.367 61.300 -0.041 0.000 1.224 82 I CB 0.739 38.751 38.000 0.020 0.000 1.376 82 I HN 0.528 nan 8.210 nan 0.000 0.470 83 D N 4.576 124.987 120.400 0.019 0.000 2.313 83 D HA 0.236 4.875 4.640 -0.001 0.000 0.247 83 D C 1.092 177.468 176.300 0.127 0.000 1.094 83 D CA -0.188 53.854 54.000 0.069 0.000 0.925 83 D CB 1.986 42.825 40.800 0.064 0.000 1.188 83 D HN 0.572 nan 8.370 nan 0.000 0.430 84 A N 1.821 124.716 122.820 0.125 0.000 2.024 84 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 84 A C 1.937 179.608 177.584 0.146 0.000 1.164 84 A CA 1.871 53.996 52.037 0.146 0.000 0.643 84 A CB -0.626 18.493 19.000 0.198 0.000 0.806 84 A HN 0.650 nan 8.150 nan 0.000 0.451 85 G N -2.714 106.173 108.800 0.145 0.000 2.813 85 G HA2 0.139 4.098 3.960 -0.001 0.000 0.209 85 G HA3 0.139 4.098 3.960 -0.001 0.000 0.209 85 G C 0.370 175.356 174.900 0.144 0.000 1.150 85 G CA 0.152 45.323 45.100 0.118 0.000 0.785 85 G HN 0.464 nan 8.290 nan 0.000 0.535 86 Y N 1.279 121.599 120.300 0.033 0.000 2.335 86 Y HA 0.497 5.049 4.550 0.003 0.000 0.331 86 Y C 0.900 176.814 175.900 0.023 0.000 1.094 86 Y CA -0.958 57.157 58.100 0.026 0.000 1.253 86 Y CB 0.930 39.405 38.460 0.026 0.000 1.203 86 Y HN -0.116 nan 8.280 nan 0.000 0.508 87 R N 3.868 124.050 120.500 -0.530 0.000 2.566 87 R HA 0.252 4.591 4.340 -0.001 0.000 0.388 87 R C 0.374 176.334 176.300 -0.566 0.000 0.989 87 R CA 0.219 56.077 56.100 -0.403 0.000 1.164 87 R CB 0.557 30.741 30.300 -0.193 0.000 1.459 87 R HN 0.856 nan 8.270 nan 0.000 0.553 88 G N 0.510 108.595 108.800 -1.193 0.000 2.563 88 G HA2 0.130 4.089 3.960 -0.001 0.000 0.283 88 G HA3 0.130 4.089 3.960 -0.001 0.000 0.283 88 G C -0.562 174.161 174.900 -0.295 0.000 1.309 88 G CA -0.362 44.322 45.100 -0.694 0.000 1.022 88 G HN 0.114 nan 8.290 nan 0.000 0.501 89 E N -0.890 119.307 120.200 -0.005 0.000 2.373 89 E HA 0.163 4.513 4.350 -0.001 0.000 0.267 89 E C 0.089 176.835 176.600 0.243 0.000 1.032 89 E CA -0.361 56.097 56.400 0.096 0.000 0.889 89 E CB 0.483 30.227 29.700 0.073 0.000 0.984 89 E HN 0.231 nan 8.360 nan 0.000 0.425 90 I N 4.637 125.329 120.570 0.202 0.000 2.533 90 I HA 0.064 4.233 4.170 -0.001 0.000 0.284 90 I C 0.280 176.462 176.117 0.108 0.000 1.109 90 I CA 0.397 61.803 61.300 0.176 0.000 1.412 90 I CB 0.473 38.548 38.000 0.125 0.000 1.396 90 I HN 0.381 nan 8.210 nan 0.000 0.543 91 K N 5.249 125.695 120.400 0.078 0.000 2.318 91 K HA 0.693 5.013 4.320 -0.001 0.000 0.249 91 K C -1.305 175.310 176.600 0.025 0.000 0.942 91 K CA -0.796 55.521 56.287 0.051 0.000 0.808 91 K CB 2.893 35.424 32.500 0.052 0.000 1.189 91 K HN 0.247 nan 8.250 nan 0.000 0.428 92 V N 1.693 121.621 119.914 0.023 0.000 2.448 92 V HA 0.361 4.480 4.120 -0.001 0.000 0.295 92 V C -0.335 175.763 176.094 0.007 0.000 1.025 92 V CA -0.914 61.394 62.300 0.012 0.000 0.859 92 V CB 1.502 33.334 31.823 0.014 0.000 0.988 92 V HN 0.914 nan 8.190 nan 0.000 0.431 93 A N 6.733 129.553 122.820 -0.001 0.000 3.004 93 A HA 0.544 4.864 4.320 -0.001 0.000 0.286 93 A C 0.074 177.655 177.584 -0.005 0.000 1.632 93 A CA -0.237 51.798 52.037 -0.003 0.000 1.339 93 A CB -0.605 18.390 19.000 -0.009 0.000 1.136 93 A HN 0.807 nan 8.150 nan 0.000 0.577 94 L N 1.417 122.638 121.223 -0.002 0.000 2.461 94 L HA 0.373 4.712 4.340 -0.001 0.000 0.272 94 L C 0.210 177.076 176.870 -0.007 0.000 1.197 94 L CA 0.269 55.106 54.840 -0.005 0.000 0.836 94 L CB 0.749 42.806 42.059 -0.004 0.000 1.105 94 L HN 0.626 nan 8.230 nan 0.000 0.477 95 I N 2.388 122.952 120.570 -0.010 0.000 2.722 95 I HA 0.273 4.442 4.170 -0.001 0.000 0.295 95 I C -0.884 175.226 176.117 -0.011 0.000 1.161 95 I CA -0.641 60.653 61.300 -0.010 0.000 1.032 95 I CB 2.167 40.160 38.000 -0.011 0.000 1.244 95 I HN 0.536 nan 8.210 nan 0.000 0.421 96 N N 7.416 126.110 118.700 -0.011 0.000 2.469 96 N HA 0.294 5.034 4.740 -0.001 0.000 0.239 96 N C 0.009 175.513 175.510 -0.010 0.000 1.053 96 N CA -0.158 52.885 53.050 -0.012 0.000 0.937 96 N CB 0.728 39.208 38.487 -0.012 0.000 1.163 96 N HN 0.700 nan 8.380 nan 0.000 0.509 97 L N 1.188 122.404 121.223 -0.011 0.000 2.591 97 L HA 0.180 4.519 4.340 -0.001 0.000 0.228 97 L C 0.409 177.274 176.870 -0.009 0.000 1.133 97 L CA -0.083 54.751 54.840 -0.010 0.000 0.880 97 L CB -0.293 41.760 42.059 -0.011 0.000 1.033 97 L HN 0.477 nan 8.230 nan 0.000 0.450 98 D N 0.437 120.832 120.400 -0.009 0.000 2.382 98 D HA 0.062 4.701 4.640 -0.001 0.000 0.245 98 D C -1.506 174.790 176.300 -0.007 0.000 1.120 98 D CA -1.360 52.635 54.000 -0.008 0.000 0.890 98 D CB 1.428 42.223 40.800 -0.008 0.000 1.201 98 D HN -0.129 nan 8.370 nan 0.000 0.433 99 P HA 0.071 nan 4.420 nan 0.000 0.229 99 P C -0.143 177.154 177.300 -0.005 0.000 1.160 99 P CA 0.671 63.767 63.100 -0.005 0.000 0.777 99 P CB 0.475 32.173 31.700 -0.004 0.000 0.814 100 A N -1.617 121.201 122.820 -0.005 0.000 1.895 100 A HA 0.606 4.925 4.320 -0.001 0.000 0.198 100 A C 0.954 178.536 177.584 -0.004 0.000 1.709 100 A CA 0.450 52.484 52.037 -0.004 0.000 1.194 100 A CB -0.305 18.693 19.000 -0.003 0.000 1.260 100 A HN 0.125 nan 8.150 nan 0.000 0.441 101 A N 1.566 124.382 122.820 -0.005 0.000 2.274 101 A HA 0.685 5.004 4.320 -0.001 0.000 0.309 101 A C -2.855 174.723 177.584 -0.009 0.000 1.226 101 A CA -1.537 50.496 52.037 -0.006 0.000 0.853 101 A CB -0.009 18.987 19.000 -0.006 0.000 1.146 101 A HN 0.171 nan 8.150 nan 0.000 0.518 102 P HA 0.320 nan 4.420 nan 0.000 0.272 102 P C -0.712 176.576 177.300 -0.021 0.000 1.230 102 P CA 0.066 63.158 63.100 -0.014 0.000 0.788 102 P CB 0.531 32.223 31.700 -0.013 0.000 0.949 103 I N 0.996 121.550 120.570 -0.028 0.000 2.404 103 I HA 0.285 4.454 4.170 -0.001 0.000 0.293 103 I C -0.401 175.679 176.117 -0.061 0.000 0.992 103 I CA -1.001 60.276 61.300 -0.039 0.000 1.149 103 I CB 1.870 39.850 38.000 -0.033 0.000 1.315 103 I HN -0.057 nan 8.210 nan 0.000 0.446 104 V N 7.191 127.050 119.914 -0.092 0.000 2.394 104 V HA 0.393 4.512 4.120 -0.001 0.000 0.282 104 V C -0.115 175.845 176.094 -0.223 0.000 1.031 104 V CA -0.536 61.661 62.300 -0.172 0.000 0.881 104 V CB 1.958 33.653 31.823 -0.213 0.000 0.982 104 V HN 0.392 nan 8.190 nan 0.000 0.451 105 V N 5.050 124.827 119.914 -0.228 0.000 2.540 105 V HA 0.486 4.606 4.120 -0.001 0.000 0.302 105 V C -0.617 175.357 176.094 -0.199 0.000 1.035 105 V CA -0.694 61.506 62.300 -0.167 0.000 0.873 105 V CB 1.831 33.619 31.823 -0.058 0.000 0.992 105 V HN 0.920 nan 8.190 nan 0.000 0.428 106 H N 2.562 121.650 119.070 0.030 0.000 2.529 106 H HA 0.493 5.049 4.556 -0.001 0.000 0.348 106 H C 0.332 175.685 175.328 0.042 0.000 1.152 106 H CA -0.916 55.151 56.048 0.030 0.000 1.202 106 H CB 1.281 31.059 29.762 0.027 0.000 1.562 106 H HN 0.602 nan 8.280 nan 0.000 0.515 107 R N 1.483 122.090 120.500 0.179 0.000 2.481 107 R HA -0.074 4.265 4.340 -0.001 0.000 0.291 107 R C 0.607 176.977 176.300 0.117 0.000 0.934 107 R CA 1.505 57.674 56.100 0.116 0.000 1.116 107 R CB -0.451 29.893 30.300 0.072 0.000 0.895 107 R HN 1.079 nan 8.270 nan 0.000 0.410 108 G N 2.895 111.777 108.800 0.136 0.000 2.195 108 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.224 108 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.224 108 G C -0.429 174.649 174.900 0.297 0.000 0.990 108 G CA 0.120 45.316 45.100 0.159 0.000 0.639 108 G HN 0.678 nan 8.290 nan 0.000 0.514 109 D N 0.628 121.159 120.400 0.218 0.000 2.341 109 D HA 0.471 5.111 4.640 -0.001 0.000 0.245 109 D C 0.888 177.254 176.300 0.110 0.000 1.106 109 D CA -0.007 54.086 54.000 0.156 0.000 0.905 109 D CB 0.515 41.370 40.800 0.091 0.000 1.202 109 D HN 0.306 nan 8.370 nan 0.000 0.426 110 R N 1.739 122.230 120.500 -0.016 0.000 2.196 110 R HA 0.294 4.634 4.340 -0.001 0.000 0.340 110 R C 0.822 177.064 176.300 -0.097 0.000 1.043 110 R CA -0.165 55.817 56.100 -0.197 0.000 0.883 110 R CB 0.510 30.643 30.300 -0.278 0.000 1.078 110 R HN 0.498 nan 8.270 nan 0.000 0.462 111 I N -1.287 119.235 120.570 -0.080 0.000 4.082 111 I HA 0.509 4.678 4.170 -0.001 0.000 0.337 111 I C 0.231 176.329 176.117 -0.031 0.000 1.352 111 I CA -0.238 61.041 61.300 -0.035 0.000 1.097 111 I CB 0.887 38.881 38.000 -0.009 0.000 1.048 111 I HN 0.421 nan 8.210 nan 0.000 0.393 112 A N 1.486 124.276 122.820 -0.050 0.000 2.515 112 A HA 0.693 5.013 4.320 -0.001 0.000 0.292 112 A C -1.730 175.829 177.584 -0.042 0.000 1.065 112 A CA -0.690 51.333 52.037 -0.023 0.000 0.641 112 A CB 0.980 19.977 19.000 -0.004 0.000 1.306 112 A HN 0.364 nan 8.150 nan 0.000 0.441 113 Q N 0.004 119.796 119.800 -0.014 0.000 2.389 113 Q HA 0.766 5.106 4.340 -0.001 0.000 0.277 113 Q C -1.767 174.207 176.000 -0.043 0.000 1.082 113 Q CA -0.864 54.914 55.803 -0.042 0.000 0.810 113 Q CB 2.177 30.888 28.738 -0.046 0.000 1.374 113 Q HN 0.971 nan 8.270 nan 0.000 0.422 114 L N 2.556 123.744 121.223 -0.059 0.000 2.287 114 L HA 0.498 4.837 4.340 -0.001 0.000 0.287 114 L C -1.820 174.991 176.870 -0.099 0.000 1.022 114 L CA -0.501 54.304 54.840 -0.058 0.000 0.814 114 L CB 1.306 43.354 42.059 -0.019 0.000 1.217 114 L HN 0.691 nan 8.230 nan 0.000 0.420 115 L N 5.344 126.475 121.223 -0.153 0.000 2.344 115 L HA 0.680 5.019 4.340 -0.001 0.000 0.272 115 L C -0.543 176.280 176.870 -0.079 0.000 1.035 115 L CA -0.428 54.318 54.840 -0.156 0.000 0.807 115 L CB 2.051 43.935 42.059 -0.291 0.000 1.237 115 L HN 0.332 nan 8.230 nan 0.000 0.442 116 V N 1.991 121.873 119.914 -0.054 0.000 2.540 116 V HA 0.586 4.706 4.120 -0.001 0.000 0.302 116 V C -0.442 175.635 176.094 -0.027 0.000 1.035 116 V CA -0.645 61.639 62.300 -0.026 0.000 0.873 116 V CB 1.673 33.489 31.823 -0.012 0.000 0.992 116 V HN 0.755 nan 8.190 nan 0.000 0.428 117 Q N 2.676 122.464 119.800 -0.019 0.000 2.456 117 Q HA 0.570 4.909 4.340 -0.001 0.000 0.283 117 Q C -0.800 175.187 176.000 -0.022 0.000 1.084 117 Q CA -1.038 54.754 55.803 -0.019 0.000 0.801 117 Q CB 3.130 31.860 28.738 -0.013 0.000 1.434 117 Q HN 0.613 nan 8.270 nan 0.000 0.419 118 R N 0.292 120.775 120.500 -0.028 0.000 2.734 118 R HA 0.331 4.671 4.340 -0.001 0.000 0.266 118 R C -0.562 175.713 176.300 -0.042 0.000 1.044 118 R CA -0.077 55.998 56.100 -0.043 0.000 1.128 118 R CB 0.677 30.951 30.300 -0.044 0.000 1.010 118 R HN 0.291 nan 8.270 nan 0.000 0.461 119 V N 1.870 121.747 119.914 -0.061 0.000 2.823 119 V HA 0.202 4.321 4.120 -0.001 0.000 0.312 119 V C -0.919 175.131 176.094 -0.073 0.000 1.072 119 V CA -0.777 61.491 62.300 -0.054 0.000 0.937 119 V CB 2.223 34.020 31.823 -0.044 0.000 1.013 119 V HN 0.655 nan 8.190 nan 0.000 0.430 120 E N 5.546 125.714 120.200 -0.052 0.000 2.089 120 E HA 0.290 4.639 4.350 -0.001 0.000 0.284 120 E C -0.530 176.041 176.600 -0.048 0.000 1.023 120 E CA -0.137 56.231 56.400 -0.052 0.000 0.819 120 E CB 1.364 31.044 29.700 -0.033 0.000 1.076 120 E HN 0.556 nan 8.360 nan 0.000 0.396 121 L N 4.372 125.555 121.223 -0.068 0.000 2.480 121 L HA 0.080 4.419 4.340 -0.001 0.000 0.243 121 L C 0.519 177.383 176.870 -0.011 0.000 1.315 121 L CA -0.609 54.205 54.840 -0.043 0.000 1.231 121 L CB -0.420 41.594 42.059 -0.075 0.000 1.444 121 L HN 0.229 nan 8.230 nan 0.000 0.409 122 V N -1.330 118.581 119.914 -0.005 0.000 2.872 122 V HA 0.137 4.257 4.120 -0.001 0.000 0.307 122 V C 0.325 176.430 176.094 0.018 0.000 1.072 122 V CA -0.628 61.676 62.300 0.006 0.000 1.148 122 V CB 1.161 32.989 31.823 0.007 0.000 0.954 122 V HN 0.553 nan 8.190 nan 0.000 0.490 123 E N 3.815 124.028 120.200 0.021 0.000 2.089 123 E HA 0.425 4.774 4.350 -0.001 0.000 0.284 123 E C -0.822 175.794 176.600 0.028 0.000 1.023 123 E CA -0.519 55.897 56.400 0.027 0.000 0.819 123 E CB 0.750 30.466 29.700 0.027 0.000 1.076 123 E HN 0.710 nan 8.360 nan 0.000 0.396 124 L N 4.440 125.680 121.223 0.028 0.000 2.416 124 L HA 0.234 4.573 4.340 -0.001 0.000 0.272 124 L C -0.481 176.406 176.870 0.029 0.000 1.161 124 L CA 0.014 54.872 54.840 0.031 0.000 0.845 124 L CB 1.176 43.252 42.059 0.029 0.000 1.119 124 L HN 0.426 nan 8.230 nan 0.000 0.464 125 V N 3.256 123.190 119.914 0.033 0.000 2.443 125 V HA 0.268 4.387 4.120 -0.001 0.000 0.293 125 V C 0.031 176.138 176.094 0.021 0.000 1.021 125 V CA -0.953 61.363 62.300 0.026 0.000 0.848 125 V CB 1.557 33.398 31.823 0.030 0.000 0.998 125 V HN 0.732 nan 8.190 nan 0.000 0.424 126 E N 3.582 123.784 120.200 0.004 0.000 2.376 126 E HA 0.421 4.770 4.350 -0.001 0.000 0.266 126 E C -0.432 176.149 176.600 -0.031 0.000 1.009 126 E CA -0.220 56.169 56.400 -0.018 0.000 0.902 126 E CB 1.305 30.992 29.700 -0.022 0.000 0.972 126 E HN 0.665 nan 8.360 nan 0.000 0.439 127 V N 1.253 121.124 119.914 -0.072 0.000 3.113 127 V HA 0.389 4.508 4.120 -0.001 0.000 0.316 127 V C 0.839 176.845 176.094 -0.147 0.000 1.125 127 V CA 0.098 62.344 62.300 -0.091 0.000 1.026 127 V CB 1.509 33.285 31.823 -0.079 0.000 1.080 127 V HN 0.785 nan 8.190 nan 0.000 0.444 128 S N 0.817 116.443 115.700 -0.122 0.000 2.395 128 S HA 0.184 4.653 4.470 -0.001 0.000 0.225 128 S C 0.878 175.370 174.600 -0.181 0.000 1.027 128 S CA 0.675 58.803 58.200 -0.119 0.000 0.965 128 S CB -0.498 62.659 63.200 -0.072 0.000 0.812 128 S HN 2.149 nan 8.310 nan 0.000 0.482 129 S N -1.351 114.211 115.700 -0.230 0.000 2.615 129 S HA 0.557 5.027 4.470 -0.001 0.000 0.268 129 S C -0.156 174.271 174.600 -0.287 0.000 1.146 129 S CA -0.891 57.145 58.200 -0.274 0.000 0.818 129 S CB -0.390 62.745 63.200 -0.109 0.000 1.111 129 S HN 0.077 nan 8.310 nan 0.000 0.465 130 F N 0.935 120.885 119.950 -0.000 0.000 2.293 130 F HA 0.023 4.544 4.527 -0.010 0.000 0.297 130 F C 2.313 178.112 175.800 -0.001 0.000 1.089 130 F CA 0.828 58.828 58.000 -0.001 0.000 1.377 130 F CB -0.039 38.961 39.000 -0.001 0.000 1.051 130 F HN 0.613 nan 8.300 nan 0.000 0.511 131 D N 0.429 120.915 120.400 0.145 0.000 2.104 131 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 131 D C 1.913 178.249 176.300 0.060 0.000 0.994 131 D CA 1.479 55.529 54.000 0.083 0.000 0.830 131 D CB -0.245 40.585 40.800 0.050 0.000 0.959 131 D HN 0.281 nan 8.370 nan 0.000 0.452 132 E N 0.200 120.423 120.200 0.038 0.000 2.268 132 E HA -0.042 4.307 4.350 -0.001 0.000 0.195 132 E C 1.457 178.079 176.600 0.037 0.000 0.995 132 E CA 0.645 57.058 56.400 0.023 0.000 0.836 132 E CB 0.019 29.717 29.700 -0.003 0.000 0.763 132 E HN 0.168 nan 8.360 nan 0.000 0.491 133 A N -0.700 122.162 122.820 0.071 0.000 2.307 133 A HA 0.382 4.701 4.320 -0.001 0.000 0.218 133 A C 1.546 179.187 177.584 0.095 0.000 1.228 133 A CA 0.587 52.682 52.037 0.096 0.000 0.857 133 A CB -0.474 18.623 19.000 0.161 0.000 0.897 133 A HN 0.310 nan 8.150 nan 0.000 0.495 134 G N -1.185 107.662 108.800 0.079 0.000 2.160 134 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 134 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 134 G C 0.471 175.402 174.900 0.051 0.000 1.008 134 G CA 0.655 45.788 45.100 0.055 0.000 0.724 134 G HN 0.558 nan 8.290 nan 0.000 0.514 135 L N -0.725 120.549 121.223 0.085 0.000 2.858 135 L HA 0.478 4.817 4.340 -0.001 0.000 0.251 135 L C 2.348 179.214 176.870 -0.007 0.000 1.149 135 L CA 0.737 55.592 54.840 0.026 0.000 0.955 135 L CB 0.392 42.477 42.059 0.043 0.000 1.289 135 L HN 0.307 nan 8.230 nan 0.000 0.542 136 A N -1.073 121.785 122.820 0.062 0.000 2.259 136 A HA 0.102 4.421 4.320 -0.001 0.000 0.208 136 A C 1.038 178.631 177.584 0.015 0.000 1.201 136 A CA 0.326 52.398 52.037 0.058 0.000 0.824 136 A CB -0.096 18.958 19.000 0.090 0.000 0.838 136 A HN 0.164 nan 8.150 nan 0.000 0.485 137 S N 0.994 116.692 115.700 -0.004 0.000 2.532 137 S HA 0.557 5.026 4.470 -0.001 0.000 0.318 137 S C -0.150 174.434 174.600 -0.026 0.000 1.083 137 S CA 0.177 58.371 58.200 -0.009 0.000 1.131 137 S CB -0.086 63.112 63.200 -0.003 0.000 0.973 137 S HN 0.660 nan 8.310 nan 0.000 0.468 138 T N 0.319 114.855 114.554 -0.029 0.000 2.792 138 T HA 0.366 4.715 4.350 -0.001 0.000 0.303 138 T C 1.178 175.861 174.700 -0.028 0.000 1.310 138 T CA -0.178 61.899 62.100 -0.038 0.000 1.007 138 T CB 0.827 69.657 68.868 -0.063 0.000 1.335 138 T HN 0.384 nan 8.240 nan 0.000 0.504 139 S N 0.302 115.985 115.700 -0.029 0.000 2.419 139 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 139 S C 1.602 176.190 174.600 -0.020 0.000 1.019 139 S CA 0.669 58.856 58.200 -0.022 0.000 0.982 139 S CB -0.477 62.709 63.200 -0.023 0.000 0.789 139 S HN 0.745 nan 8.310 nan 0.000 0.490 140 R N 0.532 121.017 120.500 -0.024 0.000 2.167 140 R HA 0.414 4.754 4.340 -0.001 0.000 0.195 140 R C 1.820 178.111 176.300 -0.014 0.000 1.027 140 R CA 0.430 56.518 56.100 -0.020 0.000 1.114 140 R CB -0.704 29.581 30.300 -0.024 0.000 1.075 140 R HN 0.478 nan 8.270 nan 0.000 0.538 141 G N 2.095 110.884 108.800 -0.019 0.000 2.531 141 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.274 141 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.274 141 G C -0.714 174.184 174.900 -0.003 0.000 1.159 141 G CA 0.446 45.541 45.100 -0.008 0.000 0.969 141 G HN 0.393 nan 8.290 nan 0.000 0.554 142 D N 2.180 122.586 120.400 0.011 0.000 2.894 142 D HA 0.492 5.131 4.640 -0.001 0.000 0.248 142 D C 0.670 176.975 176.300 0.008 0.000 1.291 142 D CA 0.784 54.794 54.000 0.016 0.000 0.840 142 D CB 0.112 40.929 40.800 0.028 0.000 1.044 142 D HN 0.796 nan 8.370 nan 0.000 0.484 143 G N -0.419 108.382 108.800 0.001 0.000 2.416 143 G HA2 0.619 4.579 3.960 -0.001 0.000 0.324 143 G HA3 0.619 4.579 3.960 -0.001 0.000 0.324 143 G C -0.028 174.870 174.900 -0.004 0.000 1.194 143 G CA -0.860 44.239 45.100 -0.001 0.000 0.922 143 G HN 0.271 nan 8.290 nan 0.000 0.467 144 G N -0.730 108.068 108.800 -0.003 0.000 2.196 144 G HA2 0.735 4.694 3.960 -0.001 0.000 0.215 144 G HA3 0.735 4.694 3.960 -0.001 0.000 0.215 144 G C -0.897 174.001 174.900 -0.004 0.000 1.640 144 G CA 0.363 45.461 45.100 -0.005 0.000 0.946 144 G HN 2.542 nan 8.290 nan 0.000 0.710 145 H N 0.000 119.067 119.070 -0.004 0.000 2.539 145 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 145 H CA 0.000 nan 56.048 nan 0.000 1.023 145 H CB 0.000 nan 29.762 nan 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496