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 2wja_1_A DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMAKLM FDSILVICTG NICRSPIGER LLRRLLPSKK INSAGVGALV DATA SEQUENCE DHAADESAIR VXXXNGLCLK GHRGTKFTSA LARQYDLLLV MEYSHLEQIS DATA SEQUENCE RIAPEARGKT MLFGHWXXXK EIPDPYRMSD EAFDSVYQLL EQASKRWAEK DATA SEQUENCE LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.507 177.300 0.345 0.000 1.155 -4 P CA 0.000 63.295 63.100 0.325 0.000 0.800 -4 P CB 0.000 31.811 31.700 0.185 0.000 0.726 -3 R N -1.098 119.579 120.500 0.295 0.000 2.781 -3 R HA 0.787 5.130 4.340 0.005 0.000 0.268 -3 R C -0.298 176.100 176.300 0.164 0.000 1.047 -3 R CA -0.478 55.754 56.100 0.219 0.000 0.925 -3 R CB 0.698 31.100 30.300 0.170 0.000 1.246 -3 R HN -0.108 nan 8.270 nan 0.000 0.456 -2 G N -0.714 108.153 108.800 0.113 0.000 4.213 -2 G HA2 0.305 4.268 3.960 0.005 0.000 0.274 -2 G HA3 0.305 4.268 3.960 0.005 0.000 0.274 -2 G C -0.110 174.816 174.900 0.042 0.000 1.033 -2 G CA 0.551 45.698 45.100 0.079 0.000 0.822 -2 G HN 0.804 nan 8.290 nan 0.000 0.432 -1 S N -1.344 114.394 115.700 0.064 0.000 4.572 -1 S HA 0.128 4.601 4.470 0.005 0.000 0.234 -1 S C 0.803 175.450 174.600 0.079 0.000 1.071 -1 S CA 0.349 58.581 58.200 0.054 0.000 1.087 -1 S CB 0.358 63.593 63.200 0.058 0.000 1.979 -1 S HN 0.033 nan 8.310 nan 0.000 0.503 0 H N 0.355 119.434 119.070 0.016 0.000 2.489 0 H HA 0.177 4.735 4.556 0.004 0.000 0.293 0 H C 1.904 177.244 175.328 0.020 0.000 1.066 0 H CA 1.861 57.919 56.048 0.017 0.000 1.305 0 H CB -0.131 29.635 29.762 0.008 0.000 1.386 0 H HN 0.366 nan 8.280 nan 0.000 0.551 1 M N -0.290 119.400 119.600 0.150 0.000 2.254 1 M HA 0.027 4.510 4.480 0.005 0.000 0.265 1 M C 2.300 178.630 176.300 0.049 0.000 1.066 1 M CA 1.346 56.700 55.300 0.090 0.000 1.123 1 M CB -0.213 32.427 32.600 0.067 0.000 1.388 1 M HN 0.328 nan 8.290 nan 0.000 0.425 2 A N -0.167 122.703 122.820 0.084 0.000 1.940 2 A HA -0.210 4.113 4.320 0.005 0.000 0.219 2 A C 2.174 179.827 177.584 0.115 0.000 1.176 2 A CA 1.814 53.944 52.037 0.155 0.000 0.631 2 A CB -0.674 18.458 19.000 0.220 0.000 0.814 2 A HN 0.551 nan 8.150 nan 0.000 0.446 3 K N -0.660 119.758 120.400 0.029 0.000 2.148 3 K HA 0.016 4.339 4.320 0.005 0.000 0.204 3 K C 1.750 178.343 176.600 -0.010 0.000 1.050 3 K CA 1.014 57.299 56.287 -0.003 0.000 0.942 3 K CB -0.261 32.173 32.500 -0.111 0.000 0.724 3 K HN 0.490 nan 8.250 nan 0.000 0.446 4 L N 0.216 121.423 121.223 -0.026 0.000 2.179 4 L HA -0.057 4.286 4.340 0.005 0.000 0.208 4 L C 2.503 179.297 176.870 -0.127 0.000 1.096 4 L CA 0.695 55.507 54.840 -0.047 0.000 0.779 4 L CB -0.089 41.956 42.059 -0.023 0.000 0.922 4 L HN 0.245 nan 8.230 nan 0.000 0.443 5 M N -0.926 118.529 119.600 -0.241 0.000 2.334 5 M HA -0.021 4.462 4.480 0.005 0.000 0.266 5 M C -0.527 175.324 176.300 -0.748 0.000 1.082 5 M CA 1.282 56.229 55.300 -0.587 0.000 1.141 5 M CB 0.508 32.568 32.600 -0.900 0.000 1.380 5 M HN -0.062 nan 8.290 nan 0.000 0.440 6 F N 0.705 120.674 119.950 0.030 0.000 2.500 6 F HA 0.249 4.778 4.527 0.004 0.000 0.349 6 F C 0.219 176.031 175.800 0.019 0.000 1.127 6 F CA -1.432 56.585 58.000 0.027 0.000 0.998 6 F CB 0.788 39.810 39.000 0.036 0.000 1.237 6 F HN 0.103 nan 8.300 nan 0.000 0.439 7 D N -0.351 120.140 120.400 0.152 0.000 2.449 7 D HA 0.078 4.721 4.640 0.005 0.000 0.210 7 D C 0.067 176.425 176.300 0.096 0.000 1.094 7 D CA 0.223 54.278 54.000 0.092 0.000 0.846 7 D CB 0.377 41.199 40.800 0.036 0.000 1.003 7 D HN 0.281 nan 8.370 nan 0.000 0.504 8 S N -0.027 115.754 115.700 0.136 0.000 2.538 8 S HA 0.721 5.193 4.470 0.005 0.000 0.288 8 S C -0.658 174.106 174.600 0.274 0.000 1.108 8 S CA -0.887 57.420 58.200 0.179 0.000 0.971 8 S CB 1.659 64.883 63.200 0.040 0.000 1.041 8 S HN 0.147 nan 8.310 nan 0.000 0.483 9 I N 2.666 123.408 120.570 0.287 0.000 2.534 9 I HA 0.384 4.557 4.170 0.005 0.000 0.288 9 I C -1.500 174.554 176.117 -0.106 0.000 1.077 9 I CA -0.850 60.488 61.300 0.065 0.000 1.051 9 I CB 2.094 40.048 38.000 -0.076 0.000 1.234 9 I HN 0.563 nan 8.210 nan 0.000 0.425 10 L N 8.237 129.288 121.223 -0.288 0.000 2.277 10 L HA 0.489 4.832 4.340 0.005 0.000 0.284 10 L C -0.564 176.154 176.870 -0.254 0.000 1.028 10 L CA -0.370 54.179 54.840 -0.484 0.000 0.835 10 L CB 1.337 43.016 42.059 -0.633 0.000 1.215 10 L HN 0.296 nan 8.230 nan 0.000 0.425 11 V N 6.729 126.534 119.914 -0.182 0.000 2.461 11 V HA 0.393 4.516 4.120 0.005 0.000 0.275 11 V C 0.328 176.330 176.094 -0.154 0.000 1.047 11 V CA -0.167 62.071 62.300 -0.103 0.000 0.955 11 V CB 1.005 32.813 31.823 -0.024 0.000 0.988 11 V HN 0.569 nan 8.190 nan 0.000 0.471 12 I N 5.185 125.636 120.570 -0.199 0.000 2.498 12 I HA 0.591 4.764 4.170 0.005 0.000 0.290 12 I C 0.171 176.032 176.117 -0.426 0.000 1.032 12 I CA -0.369 60.753 61.300 -0.297 0.000 1.073 12 I CB 1.827 39.597 38.000 -0.383 0.000 1.251 12 I HN 0.888 nan 8.210 nan 0.000 0.426 13 C N 1.845 120.884 119.300 -0.435 0.000 3.455 13 C HA 0.591 5.054 4.460 0.005 0.000 0.357 13 C C 1.465 176.169 174.990 -0.477 0.000 3.109 13 C CA -0.091 58.606 59.018 -0.534 0.000 1.483 13 C CB 1.357 28.946 27.740 -0.252 0.000 3.542 13 C HN 0.760 nan 8.230 nan 0.000 0.511 14 T N 0.645 115.104 114.554 -0.159 0.000 2.815 14 T HA 0.207 4.560 4.350 0.005 0.000 0.244 14 T C 1.737 176.389 174.700 -0.079 0.000 1.040 14 T CA 1.614 63.709 62.100 -0.009 0.000 1.176 14 T CB -0.922 68.008 68.868 0.103 0.000 0.880 14 T HN 1.002 nan 8.240 nan 0.000 0.414 15 G N 0.346 109.073 108.800 -0.122 0.000 2.744 15 G HA2 0.030 3.993 3.960 0.005 0.000 0.211 15 G HA3 0.030 3.993 3.960 0.005 0.000 0.211 15 G C 0.500 175.330 174.900 -0.118 0.000 1.146 15 G CA 0.142 45.139 45.100 -0.172 0.000 0.787 15 G HN 0.674 nan 8.290 nan 0.000 0.534 16 N N -0.302 118.347 118.700 -0.084 0.000 2.758 16 N HA -0.187 4.556 4.740 0.005 0.000 0.248 16 N C 0.861 176.445 175.510 0.124 0.000 1.076 16 N CA 0.793 53.848 53.050 0.009 0.000 0.696 16 N CB -0.793 37.712 38.487 0.029 0.000 0.979 16 N HN 0.622 nan 8.380 nan 0.000 0.550 17 I N -5.787 114.784 120.570 0.002 0.000 4.765 17 I HA 0.291 4.463 4.170 0.005 0.000 0.349 17 I C 0.952 177.058 176.117 -0.018 0.000 1.278 17 I CA -0.574 60.741 61.300 0.025 0.000 1.331 17 I CB 0.170 38.182 38.000 0.020 0.000 1.570 17 I HN 0.087 nan 8.210 nan 0.000 0.538 18 C N 0.877 120.159 119.300 -0.031 0.000 3.164 18 C HA 0.339 4.801 4.460 0.005 0.000 0.184 18 C C 2.538 177.506 174.990 -0.036 0.000 2.500 18 C CA 0.180 59.227 59.018 0.049 0.000 1.179 18 C CB -0.201 27.600 27.740 0.102 0.000 1.239 18 C HN 0.317 nan 8.230 nan 0.000 0.738 19 R N 2.285 122.729 120.500 -0.093 0.000 2.088 19 R HA -0.146 4.197 4.340 0.005 0.000 0.232 19 R C 2.388 178.544 176.300 -0.241 0.000 1.136 19 R CA 2.239 58.236 56.100 -0.171 0.000 0.926 19 R CB -0.723 29.466 30.300 -0.185 0.000 0.837 19 R HN 0.716 nan 8.270 nan 0.000 0.429 20 S N 0.400 115.966 115.700 -0.224 0.000 2.382 20 S HA -0.016 4.457 4.470 0.005 0.000 0.228 20 S C -1.010 173.484 174.600 -0.176 0.000 1.027 20 S CA 0.779 58.846 58.200 -0.222 0.000 0.991 20 S CB -1.033 62.065 63.200 -0.171 0.000 0.823 20 S HN 0.071 nan 8.310 nan 0.000 0.469 21 P HA -0.062 nan 4.420 nan 0.000 0.215 21 P C 1.555 178.746 177.300 -0.181 0.000 1.157 21 P CA 0.941 63.841 63.100 -0.333 0.000 0.874 21 P CB -0.152 31.148 31.700 -0.667 0.000 0.790 22 I N -0.641 119.842 120.570 -0.144 0.000 2.179 22 I HA -0.138 4.034 4.170 0.005 0.000 0.242 22 I C 2.475 178.533 176.117 -0.098 0.000 1.088 22 I CA 2.175 63.433 61.300 -0.071 0.000 1.357 22 I CB -2.202 35.783 38.000 -0.024 0.000 1.051 22 I HN 0.028 nan 8.210 nan 0.000 0.409 23 G N 0.458 109.131 108.800 -0.212 0.000 2.442 23 G HA2 -0.297 3.666 3.960 0.005 0.000 0.219 23 G HA3 -0.297 3.666 3.960 0.005 0.000 0.219 23 G C 1.597 176.545 174.900 0.081 0.000 1.141 23 G CA 0.937 45.932 45.100 -0.176 0.000 0.763 23 G HN 0.539 nan 8.290 nan 0.000 0.554 24 E N 0.149 120.354 120.200 0.010 0.000 2.023 24 E HA -0.211 4.142 4.350 0.005 0.000 0.196 24 E C 2.662 179.294 176.600 0.053 0.000 1.003 24 E CA 1.031 57.456 56.400 0.042 0.000 0.809 24 E CB -0.104 29.609 29.700 0.022 0.000 0.755 24 E HN 0.212 nan 8.360 nan 0.000 0.449 25 R N 0.371 120.893 120.500 0.037 0.000 2.105 25 R HA -0.067 4.276 4.340 0.005 0.000 0.239 25 R C 2.444 178.781 176.300 0.063 0.000 1.135 25 R CA 1.153 57.283 56.100 0.050 0.000 0.967 25 R CB -0.567 29.761 30.300 0.046 0.000 0.861 25 R HN 0.298 nan 8.270 nan 0.000 0.442 26 L N -0.266 120.996 121.223 0.065 0.000 1.989 26 L HA -0.208 4.134 4.340 0.005 0.000 0.211 26 L C 2.150 179.072 176.870 0.087 0.000 1.071 26 L CA 1.370 56.255 54.840 0.075 0.000 0.749 26 L CB -0.478 41.624 42.059 0.072 0.000 0.890 26 L HN 0.193 nan 8.230 nan 0.000 0.431 27 L N -0.950 120.335 121.223 0.103 0.000 2.201 27 L HA -0.159 4.184 4.340 0.005 0.000 0.212 27 L C 2.797 179.702 176.870 0.058 0.000 1.105 27 L CA 0.890 55.775 54.840 0.075 0.000 0.775 27 L CB -0.431 41.659 42.059 0.053 0.000 0.913 27 L HN 0.210 nan 8.230 nan 0.000 0.440 28 R N 0.439 120.975 120.500 0.060 0.000 2.081 28 R HA -0.158 4.185 4.340 0.005 0.000 0.235 28 R C 2.357 178.687 176.300 0.049 0.000 1.131 28 R CA 1.646 57.778 56.100 0.054 0.000 0.960 28 R CB -0.212 30.121 30.300 0.055 0.000 0.856 28 R HN 0.461 nan 8.270 nan 0.000 0.436 29 R N -0.130 120.401 120.500 0.052 0.000 2.275 29 R HA 0.018 4.361 4.340 0.005 0.000 0.199 29 R C 1.381 177.708 176.300 0.045 0.000 0.989 29 R CA 0.630 56.759 56.100 0.047 0.000 1.016 29 R CB -0.030 30.300 30.300 0.050 0.000 0.918 29 R HN 0.064 nan 8.270 nan 0.000 0.473 30 L N 0.808 122.060 121.223 0.048 0.000 2.202 30 L HA 0.196 4.539 4.340 0.005 0.000 0.205 30 L C 0.941 177.835 176.870 0.040 0.000 1.083 30 L CA 1.181 56.048 54.840 0.045 0.000 0.790 30 L CB 0.102 42.194 42.059 0.054 0.000 0.942 30 L HN 0.160 nan 8.230 nan 0.000 0.452 31 L N -0.120 121.128 121.223 0.042 0.000 2.679 31 L HA 0.272 4.615 4.340 0.005 0.000 0.238 31 L C -1.651 175.241 176.870 0.037 0.000 1.330 31 L CA -1.029 53.834 54.840 0.038 0.000 0.935 31 L CB 0.721 42.806 42.059 0.042 0.000 1.243 31 L HN -0.065 nan 8.230 nan 0.000 0.484 32 P HA -0.151 nan 4.420 nan 0.000 0.221 32 P C 1.533 178.851 177.300 0.030 0.000 1.145 32 P CA 1.115 64.234 63.100 0.032 0.000 0.795 32 P CB 0.291 32.008 31.700 0.028 0.000 0.775 33 S N -2.506 113.210 115.700 0.028 0.000 2.501 33 S HA 0.088 4.561 4.470 0.005 0.000 0.220 33 S C 0.861 175.479 174.600 0.030 0.000 0.997 33 S CA 0.132 58.347 58.200 0.025 0.000 0.919 33 S CB -0.413 62.798 63.200 0.018 0.000 0.778 33 S HN 0.082 nan 8.310 nan 0.000 0.523 34 K N 1.469 121.893 120.400 0.039 0.000 2.087 34 K HA 0.331 4.654 4.320 0.005 0.000 0.255 34 K C -0.436 176.201 176.600 0.061 0.000 0.988 34 K CA -0.623 55.694 56.287 0.051 0.000 0.915 34 K CB 0.945 33.481 32.500 0.060 0.000 1.043 34 K HN 0.052 nan 8.250 nan 0.000 0.457 35 K N 3.463 123.909 120.400 0.076 0.000 2.250 35 K HA 0.153 4.476 4.320 0.005 0.000 0.285 35 K C -0.813 175.896 176.600 0.181 0.000 1.097 35 K CA -0.313 56.037 56.287 0.106 0.000 0.913 35 K CB 0.264 32.803 32.500 0.065 0.000 1.179 35 K HN 0.417 nan 8.250 nan 0.000 0.462 36 I N 3.888 124.542 120.570 0.139 0.000 2.354 36 I HA 0.295 4.468 4.170 0.005 0.000 0.286 36 I C -0.401 175.773 176.117 0.094 0.000 1.007 36 I CA -0.808 60.556 61.300 0.107 0.000 1.167 36 I CB 0.882 38.918 38.000 0.061 0.000 1.320 36 I HN 0.584 nan 8.210 nan 0.000 0.458 37 N N 3.397 122.119 118.700 0.037 0.000 2.966 37 N HA 0.672 5.415 4.740 0.005 0.000 0.314 37 N C -0.604 174.840 175.510 -0.110 0.000 1.397 37 N CA -0.533 52.509 53.050 -0.013 0.000 0.776 37 N CB 2.097 40.610 38.487 0.044 0.000 1.576 37 N HN 0.644 nan 8.380 nan 0.000 0.592 38 S N -1.414 114.248 115.700 -0.064 0.000 2.579 38 S HA 0.959 5.432 4.470 0.005 0.000 0.272 38 S C -1.253 173.327 174.600 -0.034 0.000 1.141 38 S CA -0.692 57.475 58.200 -0.055 0.000 0.843 38 S CB 1.962 65.178 63.200 0.027 0.000 1.122 38 S HN 0.789 nan 8.310 nan 0.000 0.468 39 A N 0.281 123.079 122.820 -0.038 0.000 2.588 39 A HA 0.980 5.303 4.320 0.005 0.000 0.290 39 A C -0.304 177.257 177.584 -0.038 0.000 1.136 39 A CA -0.523 51.516 52.037 0.004 0.000 0.681 39 A CB 0.969 20.025 19.000 0.093 0.000 1.282 39 A HN 1.898 nan 8.150 nan 0.000 0.421 40 G N -0.884 107.909 108.800 -0.011 0.000 2.617 40 G HA2 0.612 4.575 3.960 0.005 0.000 0.306 40 G HA3 0.612 4.575 3.960 0.005 0.000 0.306 40 G C 0.615 175.504 174.900 -0.018 0.000 1.360 40 G CA 0.171 45.229 45.100 -0.071 0.000 0.983 40 G HN 1.812 nan 8.290 nan 0.000 0.496 41 V N 0.472 120.334 119.914 -0.087 0.000 2.490 41 V HA 0.216 4.339 4.120 0.005 0.000 0.250 41 V C 1.349 177.463 176.094 0.033 0.000 1.061 41 V CA 1.700 63.993 62.300 -0.012 0.000 1.064 41 V CB -0.339 31.470 31.823 -0.025 0.000 0.670 41 V HN 0.956 nan 8.190 nan 0.000 0.461 42 G N -0.115 108.688 108.800 0.006 0.000 4.951 42 G HA2 0.653 4.616 3.960 0.005 0.000 0.282 42 G HA3 0.653 4.616 3.960 0.005 0.000 0.282 42 G C 0.155 175.033 174.900 -0.036 0.000 1.301 42 G CA 0.235 45.335 45.100 -0.001 0.000 0.975 42 G HN 0.801 nan 8.290 nan 0.000 0.589 43 A N 0.315 123.114 122.820 -0.034 0.000 2.466 43 A HA 0.547 4.870 4.320 0.005 0.000 0.238 43 A C 0.394 177.921 177.584 -0.095 0.000 1.074 43 A CA -0.026 51.974 52.037 -0.061 0.000 0.774 43 A CB 0.352 19.334 19.000 -0.030 0.000 1.015 43 A HN 0.514 nan 8.150 nan 0.000 0.498 44 L N 3.115 124.247 121.223 -0.151 0.000 2.358 44 L HA 0.166 4.509 4.340 0.005 0.000 0.274 44 L C -0.331 176.472 176.870 -0.111 0.000 1.136 44 L CA -0.553 54.128 54.840 -0.266 0.000 0.970 44 L CB 0.162 41.905 42.059 -0.527 0.000 1.314 44 L HN 0.455 nan 8.230 nan 0.000 0.427 45 V N 3.433 123.328 119.914 -0.032 0.000 2.557 45 V HA -0.073 4.050 4.120 0.005 0.000 0.301 45 V C 0.783 176.949 176.094 0.120 0.000 1.026 45 V CA 0.551 62.868 62.300 0.029 0.000 1.137 45 V CB 0.462 32.295 31.823 0.017 0.000 0.917 45 V HN 0.858 nan 8.190 nan 0.000 0.484 46 D N 0.650 121.091 120.400 0.067 0.000 2.911 46 D HA -0.170 4.473 4.640 0.005 0.000 0.199 46 D C 0.469 176.815 176.300 0.077 0.000 1.041 46 D CA 1.086 55.117 54.000 0.051 0.000 1.013 46 D CB -1.033 39.791 40.800 0.040 0.000 1.093 46 D HN 0.838 nan 8.370 nan 0.000 0.431 47 H N 0.121 119.178 119.070 -0.020 0.000 2.646 47 H HA 0.506 5.064 4.556 0.005 0.000 0.325 47 H C 0.978 176.323 175.328 0.028 0.000 1.075 47 H CA 0.268 56.320 56.048 0.006 0.000 1.421 47 H CB 1.073 30.841 29.762 0.011 0.000 1.461 47 H HN 0.161 nan 8.280 nan 0.000 0.525 48 A N 2.829 125.705 122.820 0.094 0.000 2.409 48 A HA 0.386 4.709 4.320 0.005 0.000 0.246 48 A C 0.458 178.158 177.584 0.193 0.000 1.099 48 A CA -0.002 52.108 52.037 0.123 0.000 0.789 48 A CB -0.006 19.030 19.000 0.061 0.000 1.053 48 A HN 0.840 nan 8.150 nan 0.000 0.503 49 A N 0.428 123.374 122.820 0.211 0.000 2.483 49 A HA 0.324 4.647 4.320 0.005 0.000 0.238 49 A C 0.547 178.185 177.584 0.089 0.000 1.070 49 A CA 0.058 52.169 52.037 0.124 0.000 0.770 49 A CB -0.094 18.910 19.000 0.008 0.000 1.008 49 A HN 0.898 nan 8.150 nan 0.000 0.497 50 D N 1.024 121.478 120.400 0.091 0.000 2.472 50 D HA -0.047 4.596 4.640 0.005 0.000 0.237 50 D C 0.949 177.266 176.300 0.028 0.000 1.141 50 D CA 0.042 54.109 54.000 0.113 0.000 0.875 50 D CB 0.611 41.538 40.800 0.211 0.000 1.192 50 D HN 0.551 nan 8.370 nan 0.000 0.450 51 E N 1.960 122.164 120.200 0.007 0.000 2.058 51 E HA -0.148 4.205 4.350 0.005 0.000 0.194 51 E C 2.016 178.515 176.600 -0.168 0.000 0.997 51 E CA 1.093 57.458 56.400 -0.058 0.000 0.801 51 E CB -0.232 29.441 29.700 -0.044 0.000 0.746 51 E HN 0.435 nan 8.360 nan 0.000 0.450 52 S N 1.078 116.589 115.700 -0.316 0.000 2.368 52 S HA -0.121 4.352 4.470 0.005 0.000 0.225 52 S C 2.145 176.323 174.600 -0.702 0.000 1.030 52 S CA 1.089 58.857 58.200 -0.720 0.000 0.999 52 S CB -0.215 62.112 63.200 -1.455 0.000 0.844 52 S HN 0.414 nan 8.310 nan 0.000 0.459 53 A N 1.471 124.063 122.820 -0.380 0.000 1.933 53 A HA -0.014 4.309 4.320 0.005 0.000 0.218 53 A C 2.073 179.641 177.584 -0.026 0.000 1.175 53 A CA 1.068 53.111 52.037 0.010 0.000 0.628 53 A CB -0.697 18.417 19.000 0.189 0.000 0.814 53 A HN 0.477 nan 8.150 nan 0.000 0.444 54 I N -0.975 119.558 120.570 -0.062 0.000 2.179 54 I HA -0.284 3.889 4.170 0.005 0.000 0.242 54 I C 2.786 178.861 176.117 -0.070 0.000 1.088 54 I CA 1.322 62.594 61.300 -0.046 0.000 1.357 54 I CB -0.392 37.586 38.000 -0.036 0.000 1.051 54 I HN 0.321 nan 8.210 nan 0.000 0.409 55 R N 0.075 120.506 120.500 -0.115 0.000 2.094 55 R HA -0.146 4.197 4.340 0.005 0.000 0.239 55 R C 1.229 177.454 176.300 -0.124 0.000 1.137 55 R CA 1.327 57.356 56.100 -0.119 0.000 0.943 55 R CB -0.529 29.679 30.300 -0.152 0.000 0.850 55 R HN 0.210 nan 8.270 nan 0.000 0.433 61 G N 1.047 109.851 108.800 0.006 0.000 4.332 61 G HA2 0.552 4.514 3.960 0.005 0.000 0.321 61 G HA3 0.552 4.514 3.960 0.005 0.000 0.321 61 G C -0.976 173.948 174.900 0.041 0.000 1.439 61 G CA -0.269 44.834 45.100 0.005 0.000 0.900 61 G HN 0.457 nan 8.290 nan 0.000 0.515 62 L N -0.158 121.101 121.223 0.060 0.000 2.381 62 L HA 0.888 5.231 4.340 0.005 0.000 0.268 62 L C 0.124 177.027 176.870 0.055 0.000 0.997 62 L CA -1.186 53.699 54.840 0.074 0.000 0.818 62 L CB 1.829 43.959 42.059 0.119 0.000 1.310 62 L HN 0.271 nan 8.230 nan 0.000 0.416 63 C N 2.442 121.768 119.300 0.044 0.000 2.401 63 C HA 0.606 5.069 4.460 0.005 0.000 0.365 63 C C 0.539 175.551 174.990 0.037 0.000 1.250 63 C CA -0.891 58.147 59.018 0.033 0.000 2.131 63 C CB 0.302 28.058 27.740 0.028 0.000 2.445 63 C HN 0.881 nan 8.230 nan 0.000 0.550 64 L N 3.732 124.973 121.223 0.030 0.000 2.512 64 L HA 0.316 4.658 4.340 0.005 0.000 0.247 64 L C 0.731 177.637 176.870 0.060 0.000 1.204 64 L CA 0.078 54.936 54.840 0.030 0.000 1.153 64 L CB -0.479 41.575 42.059 -0.009 0.000 1.415 64 L HN 0.732 nan 8.230 nan 0.000 0.406 65 K N 2.043 122.479 120.400 0.061 0.000 2.312 65 K HA 0.238 4.560 4.320 0.005 0.000 0.287 65 K C 0.923 177.568 176.600 0.074 0.000 1.062 65 K CA 0.552 56.874 56.287 0.058 0.000 0.934 65 K CB 1.194 33.719 32.500 0.043 0.000 1.027 65 K HN 0.608 nan 8.250 nan 0.000 0.478 66 G N 3.406 112.247 108.800 0.068 0.000 2.198 66 G HA2 -0.302 3.661 3.960 0.005 0.000 0.260 66 G HA3 -0.302 3.661 3.960 0.005 0.000 0.260 66 G C -0.083 174.859 174.900 0.071 0.000 1.025 66 G CA 0.931 46.064 45.100 0.055 0.000 0.769 66 G HN 0.925 nan 8.290 nan 0.000 0.507 67 H N 0.857 119.937 119.070 0.015 0.000 2.646 67 H HA 0.637 5.195 4.556 0.004 0.000 0.325 67 H C 0.846 176.184 175.328 0.017 0.000 1.075 67 H CA 0.157 56.214 56.048 0.016 0.000 1.421 67 H CB 0.486 30.257 29.762 0.016 0.000 1.461 67 H HN 0.637 nan 8.280 nan 0.000 0.525 68 R N 3.210 123.357 120.500 -0.588 0.000 2.744 68 R HA 0.509 4.851 4.340 0.005 0.000 0.279 68 R C -0.538 175.468 176.300 -0.491 0.000 0.977 68 R CA -1.032 54.848 56.100 -0.366 0.000 0.906 68 R CB 1.175 31.378 30.300 -0.161 0.000 1.197 68 R HN 0.732 nan 8.270 nan 0.000 0.463 69 G N 1.106 109.799 108.800 -0.179 0.000 2.340 69 G HA2 0.285 4.248 3.960 0.005 0.000 0.245 69 G HA3 0.285 4.248 3.960 0.005 0.000 0.245 69 G C -0.746 174.102 174.900 -0.086 0.000 1.294 69 G CA 0.060 45.110 45.100 -0.084 0.000 0.896 69 G HN 0.514 nan 8.290 nan 0.000 0.522 70 T N 2.210 116.725 114.554 -0.065 0.000 2.840 70 T HA 0.329 4.682 4.350 0.005 0.000 0.287 70 T C 0.064 174.761 174.700 -0.005 0.000 0.991 70 T CA -0.708 61.367 62.100 -0.041 0.000 0.964 70 T CB 1.730 70.569 68.868 -0.048 0.000 0.954 70 T HN 0.551 nan 8.240 nan 0.000 0.438 71 K N 2.607 123.008 120.400 0.000 0.000 2.350 71 K HA 0.337 4.660 4.320 0.005 0.000 0.279 71 K C -0.695 175.938 176.600 0.055 0.000 1.027 71 K CA -0.690 55.613 56.287 0.027 0.000 0.969 71 K CB 0.127 32.633 32.500 0.010 0.000 0.954 71 K HN 0.506 nan 8.250 nan 0.000 0.474 72 F N 4.080 124.000 119.950 -0.051 0.000 2.427 72 F HA 0.329 4.859 4.527 0.004 0.000 0.352 72 F C -0.093 175.690 175.800 -0.029 0.000 1.100 72 F CA 0.258 58.228 58.000 -0.050 0.000 1.191 72 F CB 0.573 39.533 39.000 -0.068 0.000 1.128 72 F HN 0.625 nan 8.300 nan 0.000 0.533 73 T N 1.231 115.297 114.554 -0.812 0.000 2.903 73 T HA 0.283 4.636 4.350 0.005 0.000 0.299 73 T C 0.554 174.794 174.700 -0.767 0.000 1.093 73 T CA -0.558 61.175 62.100 -0.611 0.000 1.002 73 T CB 1.462 70.170 68.868 -0.266 0.000 1.127 73 T HN 0.489 nan 8.240 nan 0.000 0.488 74 S N 0.967 116.403 115.700 -0.441 0.000 2.387 74 S HA -0.116 4.357 4.470 0.005 0.000 0.230 74 S C 2.485 176.968 174.600 -0.194 0.000 1.035 74 S CA 1.444 59.483 58.200 -0.268 0.000 1.014 74 S CB -0.900 62.234 63.200 -0.109 0.000 0.836 74 S HN 0.968 nan 8.310 nan 0.000 0.466 75 A N 1.124 123.845 122.820 -0.165 0.000 1.940 75 A HA -0.097 4.226 4.320 0.005 0.000 0.219 75 A C 2.118 179.648 177.584 -0.090 0.000 1.176 75 A CA 1.483 53.458 52.037 -0.103 0.000 0.631 75 A CB -0.626 18.323 19.000 -0.084 0.000 0.814 75 A HN 0.423 nan 8.150 nan 0.000 0.446 76 L N -0.581 120.556 121.223 -0.144 0.000 2.109 76 L HA 0.082 4.425 4.340 0.005 0.000 0.207 76 L C 2.688 179.594 176.870 0.060 0.000 1.086 76 L CA 1.881 56.693 54.840 -0.046 0.000 0.760 76 L CB -0.770 41.225 42.059 -0.107 0.000 0.910 76 L HN 0.331 nan 8.230 nan 0.000 0.437 77 A N -0.436 122.335 122.820 -0.082 0.000 1.978 77 A HA -0.273 4.050 4.320 0.005 0.000 0.220 77 A C 2.478 180.137 177.584 0.125 0.000 1.170 77 A CA 1.748 53.833 52.037 0.080 0.000 0.636 77 A CB -0.725 18.306 19.000 0.051 0.000 0.810 77 A HN 0.494 nan 8.150 nan 0.000 0.448 78 R N -0.289 120.236 120.500 0.043 0.000 2.341 78 R HA -0.093 4.250 4.340 0.005 0.000 0.213 78 R C 1.168 177.471 176.300 0.005 0.000 1.082 78 R CA 1.308 57.422 56.100 0.023 0.000 1.017 78 R CB -0.151 30.142 30.300 -0.011 0.000 0.860 78 R HN 0.698 nan 8.270 nan 0.000 0.473 79 Q N -0.985 118.823 119.800 0.014 0.000 2.247 79 Q HA 0.107 4.450 4.340 0.005 0.000 0.204 79 Q C -1.049 174.667 176.000 -0.473 0.000 0.872 79 Q CA 0.043 55.722 55.803 -0.208 0.000 0.951 79 Q CB 0.819 29.387 28.738 -0.283 0.000 1.099 79 Q HN 0.224 nan 8.270 nan 0.000 0.501 80 Y N -0.717 119.596 120.300 0.021 0.000 2.457 80 Y HA 0.170 4.722 4.550 0.004 0.000 0.343 80 Y C 0.239 176.176 175.900 0.062 0.000 0.994 80 Y CA -1.089 57.033 58.100 0.036 0.000 1.031 80 Y CB 1.734 40.211 38.460 0.028 0.000 1.246 80 Y HN -0.104 nan 8.280 nan 0.000 0.449 81 D N 1.260 121.799 120.400 0.231 0.000 2.149 81 D HA -0.024 4.619 4.640 0.005 0.000 0.201 81 D C -0.178 176.304 176.300 0.302 0.000 0.972 81 D CA 1.353 55.521 54.000 0.279 0.000 0.835 81 D CB 0.408 41.422 40.800 0.357 0.000 0.966 81 D HN 0.208 nan 8.370 nan 0.000 0.476 82 L N 0.262 121.583 121.223 0.162 0.000 2.386 82 L HA 0.430 4.773 4.340 0.005 0.000 0.271 82 L C -1.723 175.079 176.870 -0.114 0.000 0.993 82 L CA -0.796 53.983 54.840 -0.101 0.000 0.819 82 L CB 1.857 43.665 42.059 -0.419 0.000 1.294 82 L HN -0.273 nan 8.230 nan 0.000 0.414 83 L N 5.524 126.652 121.223 -0.158 0.000 2.349 83 L HA 0.555 4.898 4.340 0.005 0.000 0.278 83 L C -1.188 175.541 176.870 -0.236 0.000 0.996 83 L CA -0.311 54.432 54.840 -0.162 0.000 0.825 83 L CB 1.700 43.713 42.059 -0.077 0.000 1.243 83 L HN 0.356 nan 8.230 nan 0.000 0.412 84 L N 4.830 125.905 121.223 -0.247 0.000 2.305 84 L HA 0.639 4.981 4.340 0.005 0.000 0.284 84 L C 0.007 176.821 176.870 -0.093 0.000 1.013 84 L CA -0.600 54.117 54.840 -0.205 0.000 0.819 84 L CB 1.620 43.508 42.059 -0.286 0.000 1.227 84 L HN 0.375 nan 8.230 nan 0.000 0.417 85 V N 2.029 121.900 119.914 -0.072 0.000 2.732 85 V HA 0.530 4.653 4.120 0.005 0.000 0.310 85 V C 0.953 177.084 176.094 0.062 0.000 1.053 85 V CA -0.747 61.508 62.300 -0.074 0.000 0.957 85 V CB 2.208 33.984 31.823 -0.078 0.000 1.018 85 V HN 0.665 nan 8.190 nan 0.000 0.452 86 M N 1.035 120.676 119.600 0.068 0.000 2.216 86 M HA 0.289 4.772 4.480 0.005 0.000 0.264 86 M C 0.886 177.294 176.300 0.180 0.000 1.080 86 M CA 1.100 56.464 55.300 0.107 0.000 1.153 86 M CB -0.761 31.849 32.600 0.018 0.000 1.356 86 M HN 0.964 nan 8.290 nan 0.000 0.432 87 E N -0.583 119.815 120.200 0.331 0.000 2.191 87 E HA 0.076 4.428 4.350 0.005 0.000 0.274 87 E C 0.033 176.639 176.600 0.011 0.000 0.948 87 E CA -0.365 56.060 56.400 0.041 0.000 0.802 87 E CB 1.691 31.198 29.700 -0.321 0.000 1.137 87 E HN 0.167 nan 8.360 nan 0.000 0.397 88 Y N 2.848 123.104 120.300 -0.073 0.000 2.256 88 Y HA -0.222 4.331 4.550 0.005 0.000 0.288 88 Y C 2.432 178.276 175.900 -0.094 0.000 1.155 88 Y CA 2.162 60.230 58.100 -0.054 0.000 1.203 88 Y CB 0.068 38.502 38.460 -0.044 0.000 0.980 88 Y HN 0.593 nan 8.280 nan 0.000 0.530 89 S N -1.020 114.670 115.700 -0.018 0.000 2.419 89 S HA -0.249 4.223 4.470 0.005 0.000 0.235 89 S C 1.637 176.147 174.600 -0.149 0.000 1.019 89 S CA 1.730 59.874 58.200 -0.094 0.000 0.982 89 S CB -0.507 62.589 63.200 -0.174 0.000 0.789 89 S HN 0.731 nan 8.310 nan 0.000 0.490 90 H N 0.648 119.666 119.070 -0.086 0.000 2.353 90 H HA 0.052 4.611 4.556 0.005 0.000 0.300 90 H C 2.098 177.306 175.328 -0.200 0.000 1.090 90 H CA 1.626 57.581 56.048 -0.155 0.000 1.327 90 H CB -0.139 29.516 29.762 -0.178 0.000 1.383 90 H HN 0.288 nan 8.280 nan 0.000 0.508 91 L N 0.774 121.925 121.223 -0.121 0.000 2.013 91 L HA -0.228 4.115 4.340 0.005 0.000 0.212 91 L C 2.221 179.013 176.870 -0.130 0.000 1.073 91 L CA 1.582 56.303 54.840 -0.198 0.000 0.753 91 L CB -0.394 41.428 42.059 -0.396 0.000 0.890 91 L HN 0.489 nan 8.230 nan 0.000 0.432 92 E N -0.402 119.741 120.200 -0.094 0.000 2.150 92 E HA -0.276 4.076 4.350 0.005 0.000 0.193 92 E C 2.082 178.670 176.600 -0.020 0.000 0.985 92 E CA 0.922 57.303 56.400 -0.033 0.000 0.814 92 E CB -0.143 29.562 29.700 0.009 0.000 0.752 92 E HN 0.543 nan 8.360 nan 0.000 0.466 93 Q N 0.578 120.361 119.800 -0.029 0.000 2.311 93 Q HA -0.032 4.311 4.340 0.005 0.000 0.203 93 Q C 2.076 178.065 176.000 -0.018 0.000 0.954 93 Q CA 0.455 56.251 55.803 -0.011 0.000 0.885 93 Q CB 0.218 28.955 28.738 -0.002 0.000 0.963 93 Q HN 0.299 nan 8.270 nan 0.000 0.471 94 I N -0.343 120.181 120.570 -0.076 0.000 2.233 94 I HA -0.206 3.967 4.170 0.005 0.000 0.243 94 I C 2.047 178.188 176.117 0.041 0.000 1.093 94 I CA 0.744 61.997 61.300 -0.078 0.000 1.380 94 I CB -0.113 37.770 38.000 -0.196 0.000 1.067 94 I HN 0.125 nan 8.210 nan 0.000 0.413 95 S N 0.350 116.054 115.700 0.007 0.000 2.400 95 S HA -0.221 4.252 4.470 0.005 0.000 0.232 95 S C 2.049 176.674 174.600 0.043 0.000 1.025 95 S CA 1.325 59.540 58.200 0.025 0.000 0.993 95 S CB -0.340 62.864 63.200 0.006 0.000 0.808 95 S HN 0.357 nan 8.310 nan 0.000 0.478 96 R N 0.411 120.936 120.500 0.042 0.000 2.093 96 R HA 0.128 4.471 4.340 0.005 0.000 0.224 96 R C 2.042 178.384 176.300 0.070 0.000 1.101 96 R CA 0.972 57.100 56.100 0.047 0.000 0.979 96 R CB -0.115 30.207 30.300 0.038 0.000 0.877 96 R HN 0.386 nan 8.270 nan 0.000 0.441 97 I N -0.214 120.426 120.570 0.116 0.000 2.296 97 I HA 0.015 4.188 4.170 0.005 0.000 0.242 97 I C 0.579 176.778 176.117 0.138 0.000 1.087 97 I CA 0.511 61.906 61.300 0.158 0.000 1.393 97 I CB 0.152 38.339 38.000 0.311 0.000 1.093 97 I HN 0.059 nan 8.210 nan 0.000 0.421 98 A N 1.564 124.500 122.820 0.192 0.000 2.483 98 A HA 0.424 4.747 4.320 0.005 0.000 0.308 98 A C -1.888 175.758 177.584 0.103 0.000 1.291 98 A CA -1.273 50.843 52.037 0.132 0.000 0.774 98 A CB 0.137 19.237 19.000 0.167 0.000 1.134 98 A HN -0.018 nan 8.150 nan 0.000 0.471 99 P HA -0.213 nan 4.420 nan 0.000 0.217 99 P C 1.102 178.429 177.300 0.044 0.000 1.150 99 P CA 1.495 64.622 63.100 0.046 0.000 0.832 99 P CB 0.273 31.993 31.700 0.033 0.000 0.787 100 E N 0.658 120.885 120.200 0.044 0.000 2.274 100 E HA -0.072 4.280 4.350 0.005 0.000 0.194 100 E C 1.777 178.409 176.600 0.053 0.000 0.996 100 E CA 1.215 57.639 56.400 0.041 0.000 0.840 100 E CB -0.923 28.796 29.700 0.032 0.000 0.772 100 E HN 0.176 nan 8.360 nan 0.000 0.491 101 A N 1.466 124.330 122.820 0.074 0.000 2.021 101 A HA 0.043 4.366 4.320 0.005 0.000 0.216 101 A C 2.236 179.857 177.584 0.062 0.000 1.163 101 A CA 0.867 52.959 52.037 0.092 0.000 0.676 101 A CB -0.391 18.706 19.000 0.161 0.000 0.818 101 A HN 0.158 nan 8.150 nan 0.000 0.453 102 R N 0.681 121.207 120.500 0.044 0.000 2.117 102 R HA -0.134 4.208 4.340 0.005 0.000 0.243 102 R C 1.936 178.237 176.300 0.003 0.000 1.143 102 R CA 1.976 58.081 56.100 0.009 0.000 0.968 102 R CB -1.305 28.998 30.300 0.005 0.000 0.863 102 R HN 0.376 nan 8.270 nan 0.000 0.444 103 G N 0.144 108.957 108.800 0.022 0.000 2.509 103 G HA2 -0.226 3.737 3.960 0.005 0.000 0.218 103 G HA3 -0.226 3.737 3.960 0.005 0.000 0.218 103 G C 0.659 175.581 174.900 0.038 0.000 1.124 103 G CA 0.920 46.036 45.100 0.028 0.000 0.776 103 G HN 0.579 nan 8.290 nan 0.000 0.547 104 K N -0.485 119.938 120.400 0.039 0.000 2.646 104 K HA 0.297 4.620 4.320 0.005 0.000 0.206 104 K C -0.136 176.453 176.600 -0.018 0.000 1.069 104 K CA -0.358 55.961 56.287 0.053 0.000 1.067 104 K CB 0.591 33.157 32.500 0.110 0.000 0.807 104 K HN -0.022 nan 8.250 nan 0.000 0.482 105 T N 0.839 115.362 114.554 -0.052 0.000 2.807 105 T HA 0.603 4.956 4.350 0.005 0.000 0.279 105 T C -0.902 173.713 174.700 -0.141 0.000 0.993 105 T CA -0.547 61.488 62.100 -0.107 0.000 0.970 105 T CB 0.804 69.613 68.868 -0.099 0.000 0.950 105 T HN 0.240 nan 8.240 nan 0.000 0.441 106 M N 3.020 122.514 119.600 -0.177 0.000 2.745 106 M HA 0.553 5.036 4.480 0.005 0.000 0.290 106 M C -1.264 174.979 176.300 -0.095 0.000 1.262 106 M CA -1.130 54.071 55.300 -0.165 0.000 0.795 106 M CB 1.717 34.190 32.600 -0.211 0.000 1.758 106 M HN 0.340 nan 8.290 nan 0.000 0.461 107 L N 0.927 122.159 121.223 0.015 0.000 2.349 107 L HA 0.326 4.669 4.340 0.005 0.000 0.275 107 L C -0.656 176.355 176.870 0.236 0.000 1.115 107 L CA 0.331 55.239 54.840 0.114 0.000 0.820 107 L CB 0.128 42.285 42.059 0.162 0.000 1.135 107 L HN 0.378 nan 8.230 nan 0.000 0.445 108 F N 3.055 123.042 119.950 0.060 0.000 2.578 108 F HA 0.340 4.870 4.527 0.004 0.000 0.376 108 F C 1.304 177.258 175.800 0.258 0.000 1.085 108 F CA 0.993 59.068 58.000 0.125 0.000 1.260 108 F CB 0.486 39.479 39.000 -0.012 0.000 1.095 108 F HN 0.698 nan 8.300 nan 0.000 0.573 109 G N 4.799 113.901 108.800 0.502 0.000 2.256 109 G HA2 -0.347 3.616 3.960 0.005 0.000 0.272 109 G HA3 -0.347 3.616 3.960 0.005 0.000 0.272 109 G C 0.930 175.897 174.900 0.112 0.000 1.076 109 G CA 0.347 45.641 45.100 0.323 0.000 0.882 109 G HN 0.969 nan 8.290 nan 0.000 0.497 110 H N -1.403 117.567 119.070 -0.167 0.000 2.491 110 H HA 0.034 4.592 4.556 0.005 0.000 0.290 110 H C 1.137 176.071 175.328 -0.658 0.000 1.050 110 H CA 1.502 57.240 56.048 -0.518 0.000 1.309 110 H CB 0.218 29.486 29.762 -0.823 0.000 1.392 110 H HN 0.683 nan 8.280 nan 0.000 0.554 116 E N 1.495 121.741 120.200 0.076 0.000 2.438 116 E HA 0.146 4.499 4.350 0.005 0.000 0.261 116 E C -0.668 175.971 176.600 0.064 0.000 1.103 116 E CA -0.403 56.053 56.400 0.093 0.000 0.959 116 E CB 0.337 30.094 29.700 0.096 0.000 0.958 116 E HN 0.360 nan 8.360 nan 0.000 0.447 117 I N 2.640 123.245 120.570 0.058 0.000 2.336 117 I HA 0.238 4.411 4.170 0.005 0.000 0.292 117 I C -2.191 173.921 176.117 -0.008 0.000 0.991 117 I CA -2.520 58.789 61.300 0.015 0.000 1.227 117 I CB 1.245 39.231 38.000 -0.023 0.000 1.366 117 I HN 0.471 nan 8.210 nan 0.000 0.466 118 P HA 0.051 nan 4.420 nan 0.000 0.270 118 P C -0.812 176.450 177.300 -0.063 0.000 1.223 118 P CA -0.314 62.762 63.100 -0.040 0.000 0.785 118 P CB 0.467 32.139 31.700 -0.048 0.000 0.923 119 D N 1.830 122.200 120.400 -0.050 0.000 2.365 119 D HA 0.148 4.790 4.640 0.005 0.000 0.237 119 D C -1.669 174.573 176.300 -0.097 0.000 1.190 119 D CA -2.003 51.968 54.000 -0.047 0.000 0.867 119 D CB 0.377 41.184 40.800 0.010 0.000 1.050 119 D HN 0.118 nan 8.370 nan 0.000 0.491 120 P HA -0.026 nan 4.420 nan 0.000 0.236 120 P C -0.109 177.017 177.300 -0.290 0.000 1.177 120 P CA -0.124 62.681 63.100 -0.492 0.000 0.773 120 P CB -0.170 30.850 31.700 -1.133 0.000 0.878 121 Y N 2.888 123.093 120.300 -0.159 0.000 2.805 121 Y HA -0.089 4.464 4.550 0.005 0.000 0.331 121 Y C 1.009 176.952 175.900 0.071 0.000 1.241 121 Y CA -0.056 58.067 58.100 0.038 0.000 1.546 121 Y CB -0.464 38.015 38.460 0.032 0.000 1.248 121 Y HN -0.021 nan 8.280 nan 0.000 0.559 122 R N 3.054 123.435 120.500 -0.199 0.000 3.423 122 R HA -0.208 4.135 4.340 0.005 0.000 0.271 122 R C -0.909 175.373 176.300 -0.031 0.000 1.093 122 R CA 0.862 56.821 56.100 -0.236 0.000 0.730 122 R CB -1.863 28.172 30.300 -0.443 0.000 1.190 122 R HN 0.700 nan 8.270 nan 0.000 0.437 123 M N -0.795 118.885 119.600 0.133 0.000 2.719 123 M HA 0.339 4.821 4.480 0.005 0.000 0.291 123 M C 0.615 177.051 176.300 0.227 0.000 1.264 123 M CA -0.848 54.522 55.300 0.116 0.000 0.811 123 M CB 2.145 34.758 32.600 0.023 0.000 1.756 123 M HN 0.179 nan 8.290 nan 0.000 0.464 124 S N -0.532 115.256 115.700 0.147 0.000 2.580 124 S HA 0.062 4.535 4.470 0.005 0.000 0.266 124 S C 0.189 174.934 174.600 0.242 0.000 1.354 124 S CA -0.345 57.939 58.200 0.139 0.000 1.008 124 S CB 0.420 63.666 63.200 0.077 0.000 0.898 124 S HN 0.639 nan 8.310 nan 0.000 0.555 125 D N 0.870 121.358 120.400 0.147 0.000 2.219 125 D HA -0.097 4.546 4.640 0.005 0.000 0.205 125 D C 2.077 178.476 176.300 0.165 0.000 0.970 125 D CA 1.425 55.508 54.000 0.140 0.000 0.851 125 D CB -0.262 40.551 40.800 0.022 0.000 0.943 125 D HN 0.907 nan 8.370 nan 0.000 0.488 126 E N 0.612 120.882 120.200 0.117 0.000 2.150 126 E HA -0.110 4.243 4.350 0.005 0.000 0.193 126 E C 1.983 178.642 176.600 0.098 0.000 0.985 126 E CA 1.099 57.552 56.400 0.088 0.000 0.814 126 E CB -0.160 29.573 29.700 0.056 0.000 0.752 126 E HN 0.148 nan 8.360 nan 0.000 0.466 127 A N 0.983 123.867 122.820 0.106 0.000 1.898 127 A HA -0.066 4.257 4.320 0.005 0.000 0.216 127 A C 1.880 179.469 177.584 0.009 0.000 1.181 127 A CA 1.004 53.060 52.037 0.032 0.000 0.620 127 A CB -0.832 18.157 19.000 -0.019 0.000 0.819 127 A HN 0.286 nan 8.150 nan 0.000 0.442 128 F N 0.346 120.319 119.950 0.038 0.000 2.234 128 F HA -0.129 4.401 4.527 0.004 0.000 0.299 128 F C 2.152 178.001 175.800 0.081 0.000 1.087 128 F CA 1.548 59.580 58.000 0.054 0.000 1.340 128 F CB -0.050 38.972 39.000 0.036 0.000 1.031 128 F HN 0.225 nan 8.300 nan 0.000 0.500 129 D N -0.533 120.000 120.400 0.222 0.000 2.123 129 D HA -0.121 4.521 4.640 0.005 0.000 0.200 129 D C 2.451 178.848 176.300 0.162 0.000 0.976 129 D CA 1.698 55.796 54.000 0.164 0.000 0.831 129 D CB -0.305 40.553 40.800 0.095 0.000 0.974 129 D HN 0.274 nan 8.370 nan 0.000 0.469 130 S N 0.235 115.999 115.700 0.107 0.000 2.368 130 S HA -0.115 4.358 4.470 0.005 0.000 0.225 130 S C 2.285 176.927 174.600 0.070 0.000 1.030 130 S CA 0.965 59.211 58.200 0.076 0.000 0.999 130 S CB -0.711 62.514 63.200 0.042 0.000 0.844 130 S HN 0.047 nan 8.310 nan 0.000 0.459 131 V N 0.797 120.740 119.914 0.050 0.000 2.307 131 V HA -0.117 4.006 4.120 0.005 0.000 0.245 131 V C 2.249 178.378 176.094 0.059 0.000 1.045 131 V CA 1.973 64.280 62.300 0.012 0.000 1.024 131 V CB -1.056 30.720 31.823 -0.079 0.000 0.651 131 V HN 0.598 nan 8.190 nan 0.000 0.449 132 Y N 0.912 121.226 120.300 0.022 0.000 2.097 132 Y HA -0.350 4.202 4.550 0.004 0.000 0.282 132 Y C 2.734 178.663 175.900 0.049 0.000 1.152 132 Y CA 2.324 60.448 58.100 0.041 0.000 1.136 132 Y CB -0.284 38.217 38.460 0.070 0.000 0.975 132 Y HN 0.196 nan 8.280 nan 0.000 0.498 133 Q N 0.462 120.400 119.800 0.230 0.000 2.096 133 Q HA -0.226 4.117 4.340 0.005 0.000 0.208 133 Q C 2.333 178.357 176.000 0.041 0.000 0.993 133 Q CA 2.318 58.203 55.803 0.136 0.000 0.862 133 Q CB -0.766 28.055 28.738 0.137 0.000 0.915 133 Q HN 0.628 nan 8.270 nan 0.000 0.416 134 L N -0.598 120.650 121.223 0.042 0.000 2.012 134 L HA -0.228 4.115 4.340 0.005 0.000 0.210 134 L C 2.273 179.182 176.870 0.064 0.000 1.073 134 L CA 1.076 55.947 54.840 0.051 0.000 0.748 134 L CB -0.556 41.528 42.059 0.043 0.000 0.891 134 L HN 0.270 nan 8.230 nan 0.000 0.431 135 L N -0.441 120.763 121.223 -0.031 0.000 2.046 135 L HA -0.240 4.103 4.340 0.005 0.000 0.208 135 L C 2.611 179.505 176.870 0.040 0.000 1.077 135 L CA 1.394 56.214 54.840 -0.034 0.000 0.747 135 L CB -0.444 41.449 42.059 -0.277 0.000 0.896 135 L HN 0.337 nan 8.230 nan 0.000 0.432 136 E N 0.228 120.334 120.200 -0.157 0.000 2.031 136 E HA -0.280 4.073 4.350 0.005 0.000 0.193 136 E C 2.232 178.858 176.600 0.044 0.000 0.994 136 E CA 1.553 57.891 56.400 -0.103 0.000 0.800 136 E CB 0.000 29.610 29.700 -0.151 0.000 0.752 136 E HN 0.583 nan 8.360 nan 0.000 0.447 137 Q N -0.071 119.765 119.800 0.060 0.000 2.119 137 Q HA -0.091 4.252 4.340 0.005 0.000 0.201 137 Q C 2.172 178.243 176.000 0.120 0.000 0.972 137 Q CA 1.275 57.125 55.803 0.078 0.000 0.847 137 Q CB -0.276 28.503 28.738 0.067 0.000 0.903 137 Q HN 0.250 nan 8.270 nan 0.000 0.433 138 A N 1.452 124.387 122.820 0.192 0.000 1.933 138 A HA -0.170 4.153 4.320 0.005 0.000 0.218 138 A C 2.279 180.017 177.584 0.256 0.000 1.175 138 A CA 1.651 53.850 52.037 0.271 0.000 0.628 138 A CB -0.759 18.515 19.000 0.457 0.000 0.814 138 A HN 0.434 nan 8.150 nan 0.000 0.444 139 S N -0.785 115.071 115.700 0.259 0.000 2.423 139 S HA -0.120 4.353 4.470 0.005 0.000 0.231 139 S C 1.984 176.670 174.600 0.143 0.000 1.014 139 S CA 1.556 59.865 58.200 0.182 0.000 0.965 139 S CB -0.274 63.059 63.200 0.221 0.000 0.785 139 S HN 0.588 nan 8.310 nan 0.000 0.495 140 K N 0.035 120.499 120.400 0.107 0.000 2.062 140 K HA 0.063 4.386 4.320 0.005 0.000 0.205 140 K C 2.374 178.985 176.600 0.018 0.000 1.051 140 K CA 0.937 57.259 56.287 0.058 0.000 0.941 140 K CB -0.141 32.382 32.500 0.037 0.000 0.719 140 K HN 0.112 nan 8.250 nan 0.000 0.440 141 R N -0.105 120.396 120.500 0.001 0.000 2.120 141 R HA -0.123 4.220 4.340 0.005 0.000 0.234 141 R C 1.667 177.826 176.300 -0.236 0.000 1.123 141 R CA 1.369 57.376 56.100 -0.155 0.000 0.975 141 R CB -0.452 29.782 30.300 -0.109 0.000 0.866 141 R HN 0.352 nan 8.270 nan 0.000 0.446 142 W N -0.369 120.928 121.300 -0.006 0.000 2.453 142 W HA 0.057 4.720 4.660 0.004 0.000 0.289 142 W C 2.228 178.714 176.519 -0.055 0.000 1.215 142 W CA 0.851 58.199 57.345 0.005 0.000 1.297 142 W CB -0.175 29.229 29.460 -0.093 0.000 1.113 142 W HN 0.129 nan 8.180 nan 0.000 0.551 143 A N 0.433 123.353 122.820 0.166 0.000 1.902 143 A HA -0.219 4.104 4.320 0.005 0.000 0.217 143 A C 1.711 179.312 177.584 0.027 0.000 1.181 143 A CA 1.827 53.917 52.037 0.088 0.000 0.623 143 A CB -0.639 18.397 19.000 0.060 0.000 0.818 143 A HN 0.372 nan 8.150 nan 0.000 0.443 144 E N -0.843 119.335 120.200 -0.037 0.000 2.107 144 E HA -0.139 4.214 4.350 0.005 0.000 0.191 144 E C 1.778 178.305 176.600 -0.121 0.000 0.982 144 E CA 1.112 57.459 56.400 -0.088 0.000 0.809 144 E CB -0.060 29.558 29.700 -0.137 0.000 0.756 144 E HN 0.374 nan 8.360 nan 0.000 0.459 145 K N 0.611 120.902 120.400 -0.182 0.000 2.486 145 K HA 0.035 4.358 4.320 0.005 0.000 0.194 145 K C 1.053 177.667 176.600 0.022 0.000 1.033 145 K CA 0.469 56.628 56.287 -0.213 0.000 1.004 145 K CB 0.240 32.437 32.500 -0.506 0.000 0.798 145 K HN 0.059 nan 8.250 nan 0.000 0.495 146 L N -1.253 120.018 121.223 0.079 0.000 3.016 146 L HA 0.347 4.690 4.340 0.005 0.000 0.267 146 L C 0.394 177.296 176.870 0.053 0.000 1.182 146 L CA -0.175 54.744 54.840 0.131 0.000 0.997 146 L CB 0.867 43.042 42.059 0.193 0.000 1.354 146 L HN 0.281 nan 8.230 nan 0.000 0.569 147 G N 0.000 108.803 108.800 0.005 0.000 5.446 147 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 147 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 147 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925