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 1tua_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMKPRIYVKV KPERLGAVIG PRGEVKAEIM RRTGTVITVD TENSMVIVEP DATA SEQUENCE EAEGIPPVNL MKAAEVVKAI SLGFPPEKAF RLLEEDQILV VVDLKQVVGD DATA SEQUENCE SQNHLKRIKG RIIGEGGRAR RTIEEMTDTY INVGEYEVAI IGDYERAMAA DATA SEQUENCE KQAIEMLAEG RMHSTVYRHL ERIMREIKRR ERLKMWARE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.006 19.000 0.010 0.000 0.831 1 M N 2.489 122.100 119.600 0.019 0.000 2.228 1 M HA 0.574 5.054 4.480 0.001 0.000 0.351 1 M C 0.078 176.390 176.300 0.020 0.000 1.233 1 M CA 0.678 55.991 55.300 0.023 0.000 1.129 1 M CB -0.308 32.304 32.600 0.020 0.000 1.604 1 M HN 0.777 nan 8.290 nan 0.000 0.457 2 K N 3.663 124.078 120.400 0.025 0.000 2.607 2 K HA 0.699 5.020 4.320 0.001 0.000 0.287 2 K C -3.141 173.475 176.600 0.026 0.000 0.996 2 K CA -1.641 54.658 56.287 0.019 0.000 0.876 2 K CB 0.170 32.676 32.500 0.011 0.000 1.496 2 K HN 0.315 nan 8.250 nan 0.000 0.415 3 P HA 0.224 nan 4.420 nan 0.000 0.271 3 P C -1.311 176.002 177.300 0.021 0.000 1.216 3 P CA -0.328 62.788 63.100 0.026 0.000 0.771 3 P CB 0.509 32.219 31.700 0.018 0.000 0.864 4 R N 2.772 123.298 120.500 0.043 0.000 2.533 4 R HA 0.535 4.875 4.340 0.001 0.000 0.288 4 R C -0.819 175.512 176.300 0.052 0.000 1.039 4 R CA -0.611 55.493 56.100 0.007 0.000 0.909 4 R CB 1.859 32.176 30.300 0.029 0.000 1.195 4 R HN 0.441 nan 8.270 nan 0.000 0.438 5 I N 3.671 124.226 120.570 -0.025 0.000 2.355 5 I HA 0.294 4.465 4.170 0.001 0.000 0.288 5 I C -0.718 175.387 176.117 -0.020 0.000 0.999 5 I CA -0.777 60.551 61.300 0.047 0.000 1.163 5 I CB 1.046 39.065 38.000 0.032 0.000 1.316 5 I HN 0.450 nan 8.210 nan 0.000 0.454 6 Y N 5.418 125.729 120.300 0.018 0.000 2.336 6 Y HA 0.395 4.946 4.550 0.001 0.000 0.335 6 Y C 0.143 176.056 175.900 0.022 0.000 1.046 6 Y CA -0.583 57.529 58.100 0.019 0.000 1.198 6 Y CB 1.395 39.866 38.460 0.017 0.000 1.182 6 Y HN 0.200 nan 8.280 nan 0.000 0.502 7 V N 4.497 124.484 119.914 0.121 0.000 2.407 7 V HA 0.248 4.368 4.120 0.001 0.000 0.291 7 V C -0.354 175.791 176.094 0.085 0.000 1.018 7 V CA -1.269 61.084 62.300 0.089 0.000 0.842 7 V CB 1.393 33.247 31.823 0.052 0.000 0.996 7 V HN 0.503 nan 8.190 nan 0.000 0.426 8 K N 4.305 124.756 120.400 0.084 0.000 2.339 8 K HA 0.467 4.788 4.320 0.001 0.000 0.286 8 K C -0.860 175.772 176.600 0.053 0.000 1.050 8 K CA 0.137 56.466 56.287 0.070 0.000 0.956 8 K CB 1.014 33.553 32.500 0.064 0.000 0.990 8 K HN 0.439 nan 8.250 nan 0.000 0.475 9 V N 5.361 125.302 119.914 0.045 0.000 2.513 9 V HA 0.299 4.419 4.120 0.001 0.000 0.299 9 V C -0.198 175.913 176.094 0.028 0.000 1.035 9 V CA -1.036 61.284 62.300 0.033 0.000 0.889 9 V CB 1.693 33.532 31.823 0.028 0.000 0.988 9 V HN 0.742 nan 8.190 nan 0.000 0.440 10 K N 5.134 125.547 120.400 0.020 0.000 2.472 10 K HA 0.073 4.394 4.320 0.001 0.000 0.280 10 K C -1.690 174.920 176.600 0.016 0.000 1.028 10 K CA -0.941 55.358 56.287 0.019 0.000 1.045 10 K CB 0.606 33.108 32.500 0.005 0.000 0.902 10 K HN 0.381 nan 8.250 nan 0.000 0.478 11 P HA -0.277 nan 4.420 nan 0.000 0.216 11 P C 0.896 178.203 177.300 0.011 0.000 1.154 11 P CA 1.357 64.467 63.100 0.017 0.000 0.865 11 P CB 0.126 31.837 31.700 0.018 0.000 0.789 12 E N -0.868 119.337 120.200 0.008 0.000 2.516 12 E HA -0.135 4.216 4.350 0.001 0.000 0.199 12 E C 1.191 177.789 176.600 -0.004 0.000 1.069 12 E CA 0.868 57.269 56.400 0.002 0.000 0.876 12 E CB -0.351 29.349 29.700 -0.000 0.000 0.843 12 E HN 0.226 nan 8.360 nan 0.000 0.530 13 R N 0.026 120.525 120.500 -0.003 0.000 2.476 13 R HA 0.194 4.534 4.340 0.001 0.000 0.276 13 R C 1.801 178.102 176.300 0.000 0.000 0.941 13 R CA -0.205 55.891 56.100 -0.006 0.000 1.088 13 R CB -0.286 30.007 30.300 -0.011 0.000 1.216 13 R HN 0.137 nan 8.270 nan 0.000 0.533 14 L N 0.717 121.944 121.223 0.006 0.000 2.079 14 L HA -0.011 4.330 4.340 0.001 0.000 0.210 14 L C 1.929 178.804 176.870 0.008 0.000 1.081 14 L CA 2.014 56.859 54.840 0.010 0.000 0.752 14 L CB -0.805 41.261 42.059 0.013 0.000 0.896 14 L HN 0.228 nan 8.230 nan 0.000 0.433 15 G N -1.511 107.292 108.800 0.005 0.000 2.422 15 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 15 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 15 G C 1.580 176.482 174.900 0.003 0.000 1.140 15 G CA 0.650 45.753 45.100 0.005 0.000 0.775 15 G HN 0.583 nan 8.290 nan 0.000 0.545 16 A N 0.067 122.885 122.820 -0.003 0.000 1.968 16 A HA 0.184 4.505 4.320 0.001 0.000 0.217 16 A C 2.542 180.121 177.584 -0.008 0.000 1.169 16 A CA 1.516 53.546 52.037 -0.011 0.000 0.638 16 A CB -0.370 18.618 19.000 -0.020 0.000 0.812 16 A HN 0.221 nan 8.150 nan 0.000 0.446 17 V N 0.135 120.049 119.914 0.001 0.000 2.379 17 V HA -0.221 3.900 4.120 0.001 0.000 0.245 17 V C 2.378 178.487 176.094 0.025 0.000 1.044 17 V CA 1.946 64.253 62.300 0.011 0.000 1.036 17 V CB -0.585 31.247 31.823 0.015 0.000 0.664 17 V HN 0.566 nan 8.190 nan 0.000 0.453 18 I N -0.242 120.340 120.570 0.021 0.000 2.233 18 I HA 0.205 4.376 4.170 0.001 0.000 0.243 18 I C 1.301 177.437 176.117 0.031 0.000 1.093 18 I CA 1.089 62.404 61.300 0.025 0.000 1.380 18 I CB -0.640 37.370 38.000 0.018 0.000 1.067 18 I HN 0.496 nan 8.210 nan 0.000 0.413 19 G N 0.872 109.687 108.800 0.024 0.000 2.733 19 G HA2 -0.140 3.820 3.960 0.001 0.000 0.686 19 G HA3 -0.140 3.820 3.960 0.001 0.000 0.686 19 G C -2.835 172.079 174.900 0.023 0.000 1.373 19 G CA -1.239 43.878 45.100 0.027 0.000 0.838 19 G HN 0.019 nan 8.290 nan 0.000 0.588 20 P HA 0.354 nan 4.420 nan 0.000 0.262 20 P C 0.680 177.991 177.300 0.019 0.000 1.199 20 P CA 0.402 63.513 63.100 0.017 0.000 0.763 20 P CB 0.210 31.919 31.700 0.015 0.000 0.790 21 R N 2.948 123.457 120.500 0.015 0.000 3.875 21 R HA -0.205 4.136 4.340 0.001 0.000 0.321 21 R C 1.140 177.450 176.300 0.017 0.000 1.196 21 R CA 0.702 56.810 56.100 0.014 0.000 0.868 21 R CB -2.590 27.718 30.300 0.013 0.000 1.333 21 R HN 0.876 nan 8.270 nan 0.000 0.522 22 G N 0.330 109.142 108.800 0.020 0.000 2.153 22 G HA2 -0.391 3.569 3.960 0.001 0.000 0.252 22 G HA3 -0.391 3.569 3.960 0.001 0.000 0.252 22 G C 0.712 175.632 174.900 0.033 0.000 0.994 22 G CA 0.897 46.012 45.100 0.024 0.000 0.698 22 G HN 0.769 nan 8.290 nan 0.000 0.521 23 E N -0.731 119.492 120.200 0.038 0.000 2.153 23 E HA -0.044 4.306 4.350 0.001 0.000 0.194 23 E C 2.239 178.888 176.600 0.081 0.000 0.988 23 E CA 1.333 57.761 56.400 0.048 0.000 0.811 23 E CB -0.255 29.473 29.700 0.047 0.000 0.746 23 E HN 0.437 nan 8.360 nan 0.000 0.466 24 V N 2.461 122.433 119.914 0.098 0.000 2.283 24 V HA -0.265 3.856 4.120 0.001 0.000 0.243 24 V C 2.591 178.780 176.094 0.158 0.000 1.039 24 V CA 2.326 64.726 62.300 0.167 0.000 1.016 24 V CB -0.575 31.316 31.823 0.114 0.000 0.650 24 V HN 0.424 nan 8.190 nan 0.000 0.449 25 K N 1.512 121.968 120.400 0.092 0.000 2.147 25 K HA -0.067 4.254 4.320 0.001 0.000 0.205 25 K C 2.077 178.708 176.600 0.052 0.000 1.049 25 K CA 1.656 57.986 56.287 0.072 0.000 0.936 25 K CB -0.524 32.001 32.500 0.042 0.000 0.722 25 K HN 0.320 nan 8.250 nan 0.000 0.446 26 A N 1.583 124.428 122.820 0.041 0.000 1.902 26 A HA -0.203 4.118 4.320 0.001 0.000 0.217 26 A C 2.156 179.741 177.584 0.001 0.000 1.181 26 A CA 1.820 53.867 52.037 0.018 0.000 0.623 26 A CB -0.555 18.454 19.000 0.015 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N 0.292 120.497 120.200 0.008 0.000 2.106 27 E HA -0.098 4.253 4.350 0.001 0.000 0.192 27 E C 1.700 178.230 176.600 -0.116 0.000 0.984 27 E CA 1.234 57.590 56.400 -0.073 0.000 0.806 27 E CB -0.389 29.255 29.700 -0.094 0.000 0.750 27 E HN 0.649 nan 8.360 nan 0.000 0.458 28 I N -0.138 120.427 120.570 -0.008 0.000 2.226 28 I HA -0.290 3.880 4.170 0.001 0.000 0.245 28 I C 2.477 178.583 176.117 -0.018 0.000 1.100 28 I CA 1.143 62.450 61.300 0.011 0.000 1.374 28 I CB -0.311 37.761 38.000 0.120 0.000 1.057 28 I HN 0.189 nan 8.210 nan 0.000 0.413 29 M N -0.116 119.480 119.600 -0.007 0.000 2.086 29 M HA -0.235 4.245 4.480 0.001 0.000 0.261 29 M C 2.550 178.832 176.300 -0.031 0.000 1.067 29 M CA 1.762 57.054 55.300 -0.015 0.000 1.116 29 M CB -0.483 32.112 32.600 -0.009 0.000 1.348 29 M HN 0.128 nan 8.290 nan 0.000 0.407 30 R N 0.489 120.964 120.500 -0.043 0.000 2.091 30 R HA -0.145 4.196 4.340 0.001 0.000 0.238 30 R C 2.071 178.333 176.300 -0.064 0.000 1.136 30 R CA 1.695 57.764 56.100 -0.052 0.000 0.959 30 R CB -0.047 30.217 30.300 -0.060 0.000 0.856 30 R HN 0.314 nan 8.270 nan 0.000 0.437 31 R N -0.928 119.517 120.500 -0.091 0.000 2.193 31 R HA -0.013 4.327 4.340 0.001 0.000 0.213 31 R C 1.701 177.964 176.300 -0.062 0.000 1.055 31 R CA 1.561 57.604 56.100 -0.095 0.000 0.995 31 R CB 0.238 30.443 30.300 -0.157 0.000 0.893 31 R HN 0.422 nan 8.270 nan 0.000 0.459 32 T N -4.537 109.990 114.554 -0.046 0.000 2.985 32 T HA 0.210 4.561 4.350 0.001 0.000 0.254 32 T C 1.217 175.904 174.700 -0.022 0.000 1.021 32 T CA 0.348 62.432 62.100 -0.028 0.000 0.957 32 T CB 1.081 69.939 68.868 -0.016 0.000 1.047 32 T HN 0.256 nan 8.240 nan 0.000 0.511 33 G N 2.128 110.914 108.800 -0.024 0.000 2.212 33 G HA2 -0.180 3.781 3.960 0.001 0.000 0.255 33 G HA3 -0.180 3.781 3.960 0.001 0.000 0.255 33 G C 0.100 174.991 174.900 -0.016 0.000 1.062 33 G CA 0.376 45.465 45.100 -0.019 0.000 0.815 33 G HN 1.172 nan 8.290 nan 0.000 0.497 34 T N -3.365 111.179 114.554 -0.016 0.000 2.940 34 T HA 0.787 5.138 4.350 0.001 0.000 0.288 34 T C -0.338 174.352 174.700 -0.016 0.000 1.045 34 T CA -0.605 61.486 62.100 -0.015 0.000 1.018 34 T CB 3.022 71.882 68.868 -0.013 0.000 1.151 34 T HN 0.856 nan 8.240 nan 0.000 0.529 35 V N 1.472 121.374 119.914 -0.021 0.000 2.444 35 V HA 0.491 4.612 4.120 0.001 0.000 0.294 35 V C -0.504 175.572 176.094 -0.031 0.000 1.022 35 V CA -0.816 61.471 62.300 -0.022 0.000 0.850 35 V CB 1.220 33.030 31.823 -0.023 0.000 0.992 35 V HN 0.814 nan 8.190 nan 0.000 0.426 36 I N 4.630 125.186 120.570 -0.024 0.000 2.362 36 I HA 0.508 4.678 4.170 0.001 0.000 0.289 36 I C 0.240 176.339 176.117 -0.029 0.000 0.994 36 I CA -0.268 61.015 61.300 -0.030 0.000 1.158 36 I CB 2.205 40.199 38.000 -0.010 0.000 1.315 36 I HN 0.706 nan 8.210 nan 0.000 0.451 37 T N 3.280 117.806 114.554 -0.048 0.000 2.823 37 T HA 0.709 5.060 4.350 0.001 0.000 0.279 37 T C -0.482 174.200 174.700 -0.031 0.000 0.998 37 T CA -0.731 61.347 62.100 -0.036 0.000 0.994 37 T CB 1.886 70.728 68.868 -0.045 0.000 0.960 37 T HN 0.177 nan 8.240 nan 0.000 0.448 38 V N 2.726 122.633 119.914 -0.011 0.000 2.513 38 V HA 0.473 4.594 4.120 0.001 0.000 0.299 38 V C -0.315 175.785 176.094 0.010 0.000 1.035 38 V CA -0.751 61.549 62.300 0.000 0.000 0.889 38 V CB 1.676 33.503 31.823 0.007 0.000 0.988 38 V HN 1.030 nan 8.190 nan 0.000 0.440 39 D N 3.006 123.419 120.400 0.020 0.000 2.479 39 D HA 0.153 4.794 4.640 0.001 0.000 0.247 39 D C 1.371 177.688 176.300 0.028 0.000 1.119 39 D CA 0.131 54.149 54.000 0.030 0.000 0.922 39 D CB 1.628 42.457 40.800 0.049 0.000 1.014 39 D HN 0.726 nan 8.370 nan 0.000 0.510 40 T N 0.675 115.242 114.554 0.022 0.000 2.720 40 T HA -0.197 4.153 4.350 0.001 0.000 0.268 40 T C 1.435 176.148 174.700 0.021 0.000 1.037 40 T CA 1.130 63.242 62.100 0.020 0.000 1.144 40 T CB -0.145 68.732 68.868 0.016 0.000 0.864 40 T HN 0.355 nan 8.240 nan 0.000 0.444 41 E N 1.525 121.737 120.200 0.021 0.000 2.153 41 E HA -0.084 4.266 4.350 0.001 0.000 0.194 41 E C 1.863 178.477 176.600 0.024 0.000 0.988 41 E CA 1.373 57.786 56.400 0.021 0.000 0.811 41 E CB -0.221 29.491 29.700 0.020 0.000 0.746 41 E HN 0.749 nan 8.360 nan 0.000 0.466 42 N N -0.305 118.413 118.700 0.031 0.000 2.236 42 N HA 0.036 4.776 4.740 0.001 0.000 0.196 42 N C -0.270 175.264 175.510 0.039 0.000 1.114 42 N CA -0.092 52.979 53.050 0.036 0.000 0.859 42 N CB 0.834 39.349 38.487 0.045 0.000 0.982 42 N HN -0.145 nan 8.380 nan 0.000 0.493 43 S N 0.994 116.715 115.700 0.035 0.000 3.550 43 S HA -0.216 4.255 4.470 0.001 0.000 0.372 43 S C -0.361 174.266 174.600 0.045 0.000 0.966 43 S CA 0.400 58.620 58.200 0.034 0.000 1.229 43 S CB -0.818 62.400 63.200 0.030 0.000 0.917 43 S HN 0.426 nan 8.310 nan 0.000 0.496 44 M N 2.208 121.840 119.600 0.053 0.000 2.464 44 M HA 0.751 5.232 4.480 0.001 0.000 0.308 44 M C -1.141 175.189 176.300 0.050 0.000 1.127 44 M CA -0.489 54.855 55.300 0.075 0.000 0.913 44 M CB 2.233 34.905 32.600 0.119 0.000 1.689 44 M HN 0.017 nan 8.290 nan 0.000 0.445 45 V N 5.675 125.610 119.914 0.035 0.000 2.628 45 V HA 0.618 4.739 4.120 0.001 0.000 0.306 45 V C -0.677 175.364 176.094 -0.089 0.000 1.045 45 V CA -0.630 61.663 62.300 -0.013 0.000 0.905 45 V CB 2.048 33.870 31.823 -0.001 0.000 0.997 45 V HN 0.810 nan 8.190 nan 0.000 0.436 46 I N 4.204 124.674 120.570 -0.167 0.000 2.406 46 I HA 0.498 4.668 4.170 0.001 0.000 0.290 46 I C -0.761 175.233 176.117 -0.205 0.000 0.999 46 I CA -0.834 60.258 61.300 -0.347 0.000 1.124 46 I CB 2.023 39.724 38.000 -0.498 0.000 1.289 46 I HN 0.237 nan 8.210 nan 0.000 0.441 47 V N 6.035 125.842 119.914 -0.178 0.000 2.398 47 V HA 0.440 4.561 4.120 0.001 0.000 0.286 47 V C -0.145 175.895 176.094 -0.090 0.000 1.026 47 V CA -0.500 61.743 62.300 -0.094 0.000 0.868 47 V CB 1.443 33.238 31.823 -0.047 0.000 0.982 47 V HN 0.738 nan 8.190 nan 0.000 0.443 48 E N 5.982 126.143 120.200 -0.065 0.000 2.369 48 E HA 0.501 4.852 4.350 0.001 0.000 0.270 48 E C -2.828 173.756 176.600 -0.027 0.000 0.909 48 E CA -2.087 54.285 56.400 -0.047 0.000 0.775 48 E CB 3.032 32.703 29.700 -0.050 0.000 1.270 48 E HN 0.420 nan 8.360 nan 0.000 0.445 49 P HA 0.015 nan 4.420 nan 0.000 0.277 49 P C -0.181 177.112 177.300 -0.013 0.000 1.240 49 P CA -0.052 63.041 63.100 -0.012 0.000 0.798 49 P CB 0.942 32.638 31.700 -0.007 0.000 0.979 50 E N 1.684 121.877 120.200 -0.012 0.000 2.285 50 E HA 0.165 4.515 4.350 0.001 0.000 0.194 50 E C 0.264 176.859 176.600 -0.008 0.000 0.997 50 E CA 0.036 56.429 56.400 -0.011 0.000 0.845 50 E CB 0.129 29.823 29.700 -0.011 0.000 0.782 50 E HN 0.448 nan 8.360 nan 0.000 0.491 51 A N 0.692 123.507 122.820 -0.007 0.000 2.587 51 A HA 0.227 4.548 4.320 0.001 0.000 0.293 51 A C 0.217 177.799 177.584 -0.004 0.000 1.087 51 A CA -0.407 51.627 52.037 -0.005 0.000 0.692 51 A CB 1.630 20.627 19.000 -0.005 0.000 1.291 51 A HN 0.093 nan 8.150 nan 0.000 0.407 52 E N 0.947 121.146 120.200 -0.002 0.000 2.160 52 E HA -0.159 4.192 4.350 0.001 0.000 0.195 52 E C 1.535 178.135 176.600 -0.001 0.000 0.991 52 E CA 1.483 57.883 56.400 -0.000 0.000 0.810 52 E CB -0.123 29.577 29.700 0.001 0.000 0.742 52 E HN 0.856 nan 8.360 nan 0.000 0.466 53 G N 0.689 109.488 108.800 -0.002 0.000 2.848 53 G HA2 -0.012 3.949 3.960 0.001 0.000 0.208 53 G HA3 -0.012 3.949 3.960 0.001 0.000 0.208 53 G C 0.687 175.585 174.900 -0.004 0.000 1.152 53 G CA -0.332 44.767 45.100 -0.003 0.000 0.789 53 G HN 0.102 nan 8.290 nan 0.000 0.531 54 I N 2.716 123.283 120.570 -0.004 0.000 2.598 54 I HA 0.137 4.307 4.170 0.001 0.000 0.284 54 I C -1.566 174.549 176.117 -0.003 0.000 1.140 54 I CA -2.461 58.836 61.300 -0.005 0.000 1.420 54 I CB 0.642 38.638 38.000 -0.006 0.000 1.387 54 I HN 0.041 nan 8.210 nan 0.000 0.553 55 P HA 0.204 nan 4.420 nan 0.000 0.272 55 P C -2.320 174.980 177.300 -0.000 0.000 1.230 55 P CA -1.320 61.779 63.100 -0.002 0.000 0.788 55 P CB 0.195 31.893 31.700 -0.003 0.000 0.949 56 P HA -0.161 nan 4.420 nan 0.000 0.216 56 P C 1.730 179.033 177.300 0.005 0.000 1.153 56 P CA 0.833 63.936 63.100 0.005 0.000 0.858 56 P CB -0.124 31.579 31.700 0.005 0.000 0.789 57 V N -0.280 119.635 119.914 0.003 0.000 2.392 57 V HA -0.285 3.836 4.120 0.001 0.000 0.249 57 V C 1.809 177.905 176.094 0.004 0.000 1.059 57 V CA 2.259 64.561 62.300 0.003 0.000 1.051 57 V CB -1.096 30.727 31.823 0.000 0.000 0.658 57 V HN 0.060 nan 8.190 nan 0.000 0.455 58 N N -0.118 118.583 118.700 0.001 0.000 2.142 58 N HA -0.115 4.626 4.740 0.001 0.000 0.186 58 N C 1.474 176.986 175.510 0.002 0.000 1.023 58 N CA 1.710 54.759 53.050 -0.001 0.000 0.852 58 N CB -0.484 38.000 38.487 -0.006 0.000 0.998 58 N HN 0.482 nan 8.380 nan 0.000 0.424 59 L N 0.404 121.629 121.223 0.003 0.000 2.027 59 L HA 0.026 4.367 4.340 0.001 0.000 0.206 59 L C 1.947 178.823 176.870 0.011 0.000 1.074 59 L CA 1.462 56.305 54.840 0.004 0.000 0.745 59 L CB -0.372 41.689 42.059 0.003 0.000 0.898 59 L HN 0.167 nan 8.230 nan 0.000 0.433 60 M N -0.967 118.642 119.600 0.014 0.000 2.086 60 M HA -0.230 4.250 4.480 0.001 0.000 0.261 60 M C 2.212 178.527 176.300 0.024 0.000 1.067 60 M CA 1.812 57.125 55.300 0.020 0.000 1.116 60 M CB -0.363 32.248 32.600 0.019 0.000 1.348 60 M HN 0.107 nan 8.290 nan 0.000 0.407 61 K N 0.261 120.673 120.400 0.021 0.000 2.097 61 K HA -0.043 4.277 4.320 0.001 0.000 0.205 61 K C 2.130 178.753 176.600 0.038 0.000 1.050 61 K CA 1.247 57.550 56.287 0.027 0.000 0.938 61 K CB -0.241 32.272 32.500 0.021 0.000 0.718 61 K HN 0.294 nan 8.250 nan 0.000 0.442 62 A N 1.642 124.481 122.820 0.031 0.000 1.902 62 A HA -0.148 4.172 4.320 0.001 0.000 0.217 62 A C 2.372 179.982 177.584 0.043 0.000 1.181 62 A CA 1.940 54.001 52.037 0.040 0.000 0.623 62 A CB -0.653 18.360 19.000 0.021 0.000 0.818 62 A HN 0.332 nan 8.150 nan 0.000 0.443 63 A N -0.710 122.130 122.820 0.032 0.000 1.969 63 A HA -0.096 4.224 4.320 0.001 0.000 0.218 63 A C 1.924 179.534 177.584 0.043 0.000 1.169 63 A CA 1.546 53.603 52.037 0.033 0.000 0.635 63 A CB -0.336 18.681 19.000 0.029 0.000 0.810 63 A HN 0.458 nan 8.150 nan 0.000 0.445 64 E N -0.069 120.158 120.200 0.044 0.000 2.106 64 E HA -0.089 4.261 4.350 0.001 0.000 0.192 64 E C 2.190 178.820 176.600 0.050 0.000 0.984 64 E CA 1.137 57.565 56.400 0.046 0.000 0.806 64 E CB -0.506 29.218 29.700 0.040 0.000 0.750 64 E HN 0.395 nan 8.360 nan 0.000 0.458 65 V N 1.094 121.044 119.914 0.059 0.000 2.295 65 V HA -0.219 3.901 4.120 0.001 0.000 0.246 65 V C 2.576 178.700 176.094 0.050 0.000 1.049 65 V CA 1.309 63.650 62.300 0.067 0.000 1.024 65 V CB -0.535 31.375 31.823 0.144 0.000 0.648 65 V HN 0.061 nan 8.190 nan 0.000 0.447 66 V N 0.032 119.979 119.914 0.055 0.000 2.287 66 V HA -0.321 3.800 4.120 0.001 0.000 0.248 66 V C 2.438 178.558 176.094 0.043 0.000 1.053 66 V CA 2.489 64.815 62.300 0.044 0.000 1.027 66 V CB -0.690 31.157 31.823 0.039 0.000 0.646 66 V HN 0.583 nan 8.190 nan 0.000 0.447 67 K N 0.247 120.677 120.400 0.050 0.000 2.057 67 K HA -0.178 4.142 4.320 0.001 0.000 0.207 67 K C 2.181 178.825 176.600 0.074 0.000 1.049 67 K CA 1.571 57.892 56.287 0.055 0.000 0.931 67 K CB -0.329 32.205 32.500 0.058 0.000 0.714 67 K HN 0.421 nan 8.250 nan 0.000 0.440 68 A N 1.271 124.147 122.820 0.094 0.000 1.933 68 A HA -0.126 4.194 4.320 0.001 0.000 0.218 68 A C 2.063 179.761 177.584 0.191 0.000 1.175 68 A CA 1.446 53.592 52.037 0.183 0.000 0.628 68 A CB -0.511 18.557 19.000 0.113 0.000 0.814 68 A HN 0.359 nan 8.150 nan 0.000 0.444 69 I N -0.922 119.699 120.570 0.085 0.000 2.252 69 I HA -0.185 3.986 4.170 0.001 0.000 0.245 69 I C 2.795 178.928 176.117 0.026 0.000 1.102 69 I CA 1.362 62.688 61.300 0.044 0.000 1.385 69 I CB -0.250 37.742 38.000 -0.013 0.000 1.064 69 I HN 0.401 nan 8.210 nan 0.000 0.414 70 S N 1.120 116.835 115.700 0.025 0.000 2.383 70 S HA -0.133 4.337 4.470 0.001 0.000 0.229 70 S C 2.016 176.604 174.600 -0.019 0.000 1.030 70 S CA 1.306 59.509 58.200 0.007 0.000 1.002 70 S CB -0.296 62.914 63.200 0.017 0.000 0.829 70 S HN 0.359 nan 8.310 nan 0.000 0.467 71 L N 0.036 121.252 121.223 -0.010 0.000 2.362 71 L HA 0.148 4.489 4.340 0.001 0.000 0.219 71 L C 1.968 178.753 176.870 -0.142 0.000 1.134 71 L CA 0.809 55.606 54.840 -0.071 0.000 0.807 71 L CB -0.273 41.768 42.059 -0.030 0.000 0.927 71 L HN 0.647 nan 8.230 nan 0.000 0.447 72 G N -1.851 106.886 108.800 -0.105 0.000 2.551 72 G HA2 -0.199 3.762 3.960 0.001 0.000 0.186 72 G HA3 -0.199 3.762 3.960 0.001 0.000 0.186 72 G C 0.084 174.896 174.900 -0.147 0.000 1.002 72 G CA -0.747 44.257 45.100 -0.159 0.000 0.723 72 G HN 0.018 nan 8.290 nan 0.000 0.481 73 F N 3.902 123.809 119.950 -0.071 0.000 2.529 73 F HA 0.420 4.948 4.527 0.001 0.000 0.365 73 F C -1.014 174.715 175.800 -0.120 0.000 1.102 73 F CA -1.643 56.304 58.000 -0.088 0.000 1.271 73 F CB 0.660 39.618 39.000 -0.069 0.000 1.120 73 F HN -0.078 nan 8.300 nan 0.000 0.579 74 P HA 0.109 nan 4.420 nan 0.000 0.274 74 P C -2.401 174.813 177.300 -0.143 0.000 1.231 74 P CA -1.409 61.669 63.100 -0.037 0.000 0.790 74 P CB 0.719 32.390 31.700 -0.048 0.000 0.951 75 P HA -0.227 nan 4.420 nan 0.000 0.216 75 P C 1.308 178.071 177.300 -0.894 0.000 1.157 75 P CA 1.802 64.527 63.100 -0.624 0.000 0.880 75 P CB -0.057 31.335 31.700 -0.513 0.000 0.791 76 E N -0.407 119.542 120.200 -0.419 0.000 2.130 76 E HA -0.198 4.153 4.350 0.001 0.000 0.196 76 E C 1.832 178.365 176.600 -0.112 0.000 0.998 76 E CA 1.432 57.738 56.400 -0.156 0.000 0.806 76 E CB -0.571 29.109 29.700 -0.033 0.000 0.738 76 E HN 0.323 nan 8.360 nan 0.000 0.459 77 K N -0.249 120.043 120.400 -0.180 0.000 2.137 77 K HA 0.127 4.447 4.320 0.001 0.000 0.202 77 K C 2.144 178.647 176.600 -0.163 0.000 1.052 77 K CA 0.793 56.979 56.287 -0.169 0.000 0.961 77 K CB -0.036 32.282 32.500 -0.304 0.000 0.741 77 K HN 0.104 nan 8.250 nan 0.000 0.452 78 A N 1.026 123.678 122.820 -0.279 0.000 1.978 78 A HA -0.153 4.167 4.320 0.001 0.000 0.220 78 A C 1.684 179.222 177.584 -0.077 0.000 1.170 78 A CA 1.258 53.143 52.037 -0.253 0.000 0.636 78 A CB -0.697 18.173 19.000 -0.216 0.000 0.810 78 A HN 0.184 nan 8.150 nan 0.000 0.448 79 F N 0.051 119.987 119.950 -0.023 0.000 2.373 79 F HA -0.103 4.424 4.527 0.001 0.000 0.300 79 F C 2.175 177.964 175.800 -0.017 0.000 1.080 79 F CA 0.891 58.884 58.000 -0.012 0.000 1.417 79 F CB -0.692 38.309 39.000 0.002 0.000 1.070 79 F HN 0.317 nan 8.300 nan 0.000 0.546 80 R N 0.701 121.291 120.500 0.150 0.000 2.159 80 R HA -0.150 4.190 4.340 0.001 0.000 0.237 80 R C 1.850 178.151 176.300 0.003 0.000 1.131 80 R CA 0.997 57.128 56.100 0.051 0.000 0.982 80 R CB -0.429 29.857 30.300 -0.024 0.000 0.868 80 R HN 0.318 nan 8.270 nan 0.000 0.453 81 L N 0.674 121.902 121.223 0.008 0.000 2.456 81 L HA -0.098 4.242 4.340 0.001 0.000 0.224 81 L C 1.783 178.668 176.870 0.025 0.000 1.148 81 L CA 0.493 55.334 54.840 0.002 0.000 0.825 81 L CB -0.067 41.994 42.059 0.002 0.000 0.937 81 L HN 0.292 nan 8.230 nan 0.000 0.450 82 L N -0.894 120.357 121.223 0.047 0.000 2.492 82 L HA 0.014 4.354 4.340 0.001 0.000 0.223 82 L C 0.855 177.729 176.870 0.007 0.000 1.132 82 L CA 0.156 55.013 54.840 0.028 0.000 0.850 82 L CB -0.108 41.965 42.059 0.023 0.000 0.966 82 L HN 0.254 nan 8.230 nan 0.000 0.454 83 E N 0.853 121.054 120.200 0.003 0.000 2.374 83 E HA 0.036 4.386 4.350 0.001 0.000 0.260 83 E C 0.027 176.620 176.600 -0.011 0.000 1.101 83 E CA -0.274 56.121 56.400 -0.009 0.000 0.907 83 E CB 0.754 30.443 29.700 -0.019 0.000 1.014 83 E HN 0.079 nan 8.360 nan 0.000 0.427 84 E N 1.781 121.974 120.200 -0.012 0.000 2.414 84 E HA -0.146 4.204 4.350 0.001 0.000 0.263 84 E C -0.528 176.066 176.600 -0.009 0.000 1.000 84 E CA 0.045 56.440 56.400 -0.009 0.000 0.914 84 E CB 0.247 29.942 29.700 -0.009 0.000 0.948 84 E HN 0.449 nan 8.360 nan 0.000 0.444 85 D N 1.751 122.150 120.400 -0.002 0.000 2.946 85 D HA -0.171 4.470 4.640 0.001 0.000 0.202 85 D C -0.598 175.707 176.300 0.008 0.000 1.068 85 D CA 0.935 54.939 54.000 0.006 0.000 1.011 85 D CB -0.523 40.280 40.800 0.005 0.000 1.105 85 D HN 0.499 nan 8.370 nan 0.000 0.425 86 Q N 0.497 120.292 119.800 -0.008 0.000 2.267 86 Q HA 0.602 4.942 4.340 0.001 0.000 0.255 86 Q C 0.891 176.891 176.000 0.000 0.000 0.923 86 Q CA -0.138 55.651 55.803 -0.022 0.000 0.925 86 Q CB 1.736 30.442 28.738 -0.054 0.000 1.195 86 Q HN 0.601 nan 8.270 nan 0.000 0.417 87 I N -1.343 119.233 120.570 0.010 0.000 3.145 87 I HA 0.638 4.809 4.170 0.001 0.000 0.313 87 I C -1.201 174.931 176.117 0.025 0.000 1.122 87 I CA -1.576 59.745 61.300 0.035 0.000 0.987 87 I CB 1.843 39.894 38.000 0.085 0.000 1.236 87 I HN 0.327 nan 8.210 nan 0.000 0.453 88 L N 3.707 124.956 121.223 0.044 0.000 2.305 88 L HA 0.724 5.064 4.340 0.001 0.000 0.284 88 L C -1.173 175.741 176.870 0.073 0.000 1.013 88 L CA -0.360 54.515 54.840 0.059 0.000 0.819 88 L CB 1.553 43.652 42.059 0.066 0.000 1.227 88 L HN 0.532 nan 8.230 nan 0.000 0.417 89 V N 5.533 125.493 119.914 0.077 0.000 2.680 89 V HA 0.671 4.792 4.120 0.001 0.000 0.309 89 V C -0.623 175.515 176.094 0.073 0.000 1.052 89 V CA -0.654 61.684 62.300 0.064 0.000 0.908 89 V CB 2.172 34.017 31.823 0.036 0.000 1.001 89 V HN 0.539 nan 8.190 nan 0.000 0.431 90 V N 4.463 124.411 119.914 0.058 0.000 2.656 90 V HA 0.522 4.642 4.120 0.001 0.000 0.307 90 V C -0.518 175.597 176.094 0.036 0.000 1.051 90 V CA -0.690 61.637 62.300 0.046 0.000 0.893 90 V CB 2.250 34.097 31.823 0.041 0.000 0.999 90 V HN 0.572 nan 8.190 nan 0.000 0.426 91 V N 3.276 123.206 119.914 0.026 0.000 2.334 91 V HA 0.343 4.464 4.120 0.001 0.000 0.281 91 V C -0.224 175.893 176.094 0.037 0.000 1.016 91 V CA -0.439 61.878 62.300 0.028 0.000 0.832 91 V CB 1.554 33.389 31.823 0.020 0.000 0.999 91 V HN 0.892 nan 8.190 nan 0.000 0.439 92 D N 4.660 125.099 120.400 0.064 0.000 2.365 92 D HA 0.226 4.866 4.640 0.001 0.000 0.237 92 D C 1.062 177.431 176.300 0.116 0.000 1.190 92 D CA -0.190 53.883 54.000 0.121 0.000 0.867 92 D CB 1.492 42.377 40.800 0.142 0.000 1.050 92 D HN 0.453 nan 8.370 nan 0.000 0.491 93 L N 3.404 124.708 121.223 0.135 0.000 2.265 93 L HA -0.125 4.215 4.340 0.001 0.000 0.215 93 L C 2.217 179.139 176.870 0.086 0.000 1.117 93 L CA 0.795 55.694 54.840 0.099 0.000 0.782 93 L CB -0.139 41.980 42.059 0.099 0.000 0.914 93 L HN 0.264 nan 8.230 nan 0.000 0.441 94 K N -0.113 120.345 120.400 0.096 0.000 2.439 94 K HA -0.131 4.190 4.320 0.001 0.000 0.197 94 K C 1.891 178.499 176.600 0.014 0.000 1.041 94 K CA 0.628 56.924 56.287 0.015 0.000 0.970 94 K CB 0.008 32.456 32.500 -0.086 0.000 0.773 94 K HN 0.442 nan 8.250 nan 0.000 0.479 95 Q N 0.010 119.830 119.800 0.034 0.000 2.369 95 Q HA -0.068 4.273 4.340 0.001 0.000 0.206 95 Q C 1.641 177.651 176.000 0.018 0.000 0.963 95 Q CA 0.704 56.521 55.803 0.023 0.000 0.894 95 Q CB 0.401 29.157 28.738 0.030 0.000 0.965 95 Q HN 0.121 nan 8.270 nan 0.000 0.475 96 V N -0.711 119.217 119.914 0.023 0.000 2.627 96 V HA -0.065 4.055 4.120 0.001 0.000 0.239 96 V C 1.692 177.803 176.094 0.028 0.000 1.077 96 V CA 1.043 63.353 62.300 0.017 0.000 1.103 96 V CB 0.607 32.437 31.823 0.012 0.000 0.802 96 V HN 0.259 nan 8.190 nan 0.000 0.482 97 V N -1.282 118.658 119.914 0.043 0.000 3.596 97 V HA 0.630 4.751 4.120 0.001 0.000 0.289 97 V C 1.170 177.292 176.094 0.047 0.000 1.336 97 V CA 0.360 62.706 62.300 0.077 0.000 1.137 97 V CB -0.855 31.032 31.823 0.107 0.000 0.966 97 V HN 0.649 nan 8.190 nan 0.000 0.428 98 G N 1.961 110.769 108.800 0.013 0.000 2.614 98 G HA2 -0.357 3.604 3.960 0.001 0.000 0.303 98 G HA3 -0.357 3.604 3.960 0.001 0.000 0.303 98 G C 0.304 175.174 174.900 -0.049 0.000 1.270 98 G CA 0.743 45.831 45.100 -0.019 0.000 0.988 98 G HN 0.510 nan 8.290 nan 0.000 0.551 99 D N 0.812 121.174 120.400 -0.062 0.000 2.328 99 D HA 0.202 4.843 4.640 0.001 0.000 0.226 99 D C 1.178 177.425 176.300 -0.087 0.000 1.066 99 D CA 0.875 54.825 54.000 -0.084 0.000 0.861 99 D CB 0.242 40.994 40.800 -0.080 0.000 0.912 99 D HN 0.376 nan 8.370 nan 0.000 0.521 100 S N 1.323 116.967 115.700 -0.093 0.000 2.429 100 S HA -0.006 4.464 4.470 0.001 0.000 0.292 100 S C 1.474 176.019 174.600 -0.090 0.000 1.183 100 S CA -0.412 57.691 58.200 -0.162 0.000 1.088 100 S CB 0.652 63.640 63.200 -0.353 0.000 1.018 100 S HN 0.021 nan 8.310 nan 0.000 0.511 101 Q N 4.158 123.910 119.800 -0.081 0.000 2.079 101 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 101 Q C 1.458 177.453 176.000 -0.007 0.000 0.974 101 Q CA 1.248 57.032 55.803 -0.032 0.000 0.840 101 Q CB -0.318 28.400 28.738 -0.032 0.000 0.898 101 Q HN 0.711 nan 8.270 nan 0.000 0.430 102 N N 0.309 118.990 118.700 -0.032 0.000 2.188 102 N HA -0.117 4.623 4.740 0.001 0.000 0.184 102 N C 1.689 177.281 175.510 0.136 0.000 1.018 102 N CA 0.959 54.027 53.050 0.029 0.000 0.858 102 N CB -0.298 38.198 38.487 0.014 0.000 0.989 102 N HN 0.527 nan 8.380 nan 0.000 0.426 103 H N 0.067 119.134 119.070 -0.004 0.000 2.389 103 H HA -0.039 4.517 4.556 0.001 0.000 0.299 103 H C 2.016 177.345 175.328 0.001 0.000 1.081 103 H CA 0.420 56.465 56.048 -0.005 0.000 1.345 103 H CB 0.144 29.901 29.762 -0.009 0.000 1.393 103 H HN 0.031 nan 8.280 nan 0.000 0.520 104 L N 1.811 123.113 121.223 0.132 0.000 2.012 104 L HA -0.184 4.156 4.340 0.001 0.000 0.210 104 L C 1.937 178.847 176.870 0.066 0.000 1.073 104 L CA 1.758 56.648 54.840 0.083 0.000 0.748 104 L CB -0.320 41.779 42.059 0.066 0.000 0.891 104 L HN 0.028 nan 8.230 nan 0.000 0.431 105 K N -0.891 119.545 120.400 0.060 0.000 2.057 105 K HA -0.163 4.158 4.320 0.001 0.000 0.207 105 K C 2.226 178.851 176.600 0.043 0.000 1.049 105 K CA 1.572 57.886 56.287 0.045 0.000 0.931 105 K CB -0.234 32.288 32.500 0.038 0.000 0.714 105 K HN 0.349 nan 8.250 nan 0.000 0.440 106 R N 0.904 121.434 120.500 0.051 0.000 2.073 106 R HA -0.110 4.231 4.340 0.001 0.000 0.234 106 R C 2.554 178.865 176.300 0.020 0.000 1.134 106 R CA 1.697 57.816 56.100 0.033 0.000 0.952 106 R CB -0.535 29.779 30.300 0.024 0.000 0.850 106 R HN 0.371 nan 8.270 nan 0.000 0.433 107 I N -1.072 119.509 120.570 0.019 0.000 2.394 107 I HA -0.152 4.018 4.170 0.001 0.000 0.251 107 I C 1.634 177.762 176.117 0.019 0.000 1.136 107 I CA 1.392 62.696 61.300 0.006 0.000 1.425 107 I CB -0.262 37.739 38.000 0.002 0.000 1.079 107 I HN -0.079 nan 8.210 nan 0.000 0.425 108 K N 1.706 122.123 120.400 0.028 0.000 2.148 108 K HA -0.015 4.306 4.320 0.001 0.000 0.204 108 K C 2.241 178.861 176.600 0.033 0.000 1.050 108 K CA 1.354 57.658 56.287 0.027 0.000 0.942 108 K CB -0.430 32.085 32.500 0.025 0.000 0.724 108 K HN 0.589 nan 8.250 nan 0.000 0.446 109 G N 1.388 110.209 108.800 0.035 0.000 2.422 109 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 109 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 109 G C 1.521 176.466 174.900 0.075 0.000 1.146 109 G CA 0.332 45.458 45.100 0.044 0.000 0.769 109 G HN 0.097 nan 8.290 nan 0.000 0.547 110 R N 0.150 120.695 120.500 0.076 0.000 2.073 110 R HA 0.126 4.466 4.340 0.001 0.000 0.229 110 R C 2.580 178.992 176.300 0.187 0.000 1.120 110 R CA 0.577 56.752 56.100 0.126 0.000 0.967 110 R CB -0.739 29.553 30.300 -0.014 0.000 0.862 110 R HN 0.435 nan 8.270 nan 0.000 0.436 111 I N 0.479 121.105 120.570 0.094 0.000 2.252 111 I HA -0.233 3.938 4.170 0.001 0.000 0.245 111 I C 2.248 178.429 176.117 0.107 0.000 1.102 111 I CA 1.225 62.581 61.300 0.093 0.000 1.385 111 I CB -0.181 37.845 38.000 0.044 0.000 1.064 111 I HN 0.034 nan 8.210 nan 0.000 0.414 112 I N 0.036 120.652 120.570 0.076 0.000 2.277 112 I HA 0.035 4.205 4.170 0.001 0.000 0.243 112 I C 1.282 177.430 176.117 0.051 0.000 1.094 112 I CA 0.729 62.059 61.300 0.051 0.000 1.393 112 I CB -0.715 37.300 38.000 0.025 0.000 1.078 112 I HN 0.395 nan 8.210 nan 0.000 0.417 113 G N 1.587 110.421 108.800 0.058 0.000 2.781 113 G HA2 -0.277 3.683 3.960 0.001 0.000 0.683 113 G HA3 -0.277 3.683 3.960 0.001 0.000 0.683 113 G C -0.259 174.633 174.900 -0.014 0.000 1.390 113 G CA -0.430 44.669 45.100 -0.002 0.000 0.850 113 G HN 0.442 nan 8.290 nan 0.000 0.557 114 E N 0.474 120.652 120.200 -0.036 0.000 2.351 114 E HA 0.427 4.778 4.350 0.001 0.000 0.266 114 E C 1.459 178.046 176.600 -0.022 0.000 1.031 114 E CA 0.981 57.368 56.400 -0.022 0.000 0.911 114 E CB -0.299 29.387 29.700 -0.024 0.000 0.986 114 E HN 2.389 nan 8.360 nan 0.000 0.446 115 G N 3.395 112.187 108.800 -0.013 0.000 2.179 115 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 115 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 115 G C 0.851 175.744 174.900 -0.013 0.000 1.010 115 G CA 0.325 45.417 45.100 -0.013 0.000 0.736 115 G HN 1.549 nan 8.290 nan 0.000 0.513 116 G N -0.926 107.869 108.800 -0.009 0.000 2.203 116 G HA2 -0.332 3.629 3.960 0.001 0.000 0.263 116 G HA3 -0.332 3.629 3.960 0.001 0.000 0.263 116 G C 1.045 175.944 174.900 -0.003 0.000 1.012 116 G CA 1.311 46.409 45.100 -0.003 0.000 0.749 116 G HN 1.235 nan 8.290 nan 0.000 0.512 117 R N 0.249 120.739 120.500 -0.017 0.000 2.092 117 R HA 0.245 4.586 4.340 0.001 0.000 0.231 117 R C 2.941 179.238 176.300 -0.005 0.000 1.119 117 R CA 2.560 58.644 56.100 -0.027 0.000 0.970 117 R CB -0.498 29.773 30.300 -0.049 0.000 0.864 117 R HN 0.750 nan 8.270 nan 0.000 0.440 118 A N 0.369 123.205 122.820 0.027 0.000 1.873 118 A HA -0.135 4.185 4.320 0.001 0.000 0.215 118 A C 2.184 179.862 177.584 0.156 0.000 1.186 118 A CA 1.426 53.558 52.037 0.159 0.000 0.616 118 A CB -0.575 18.541 19.000 0.194 0.000 0.823 118 A HN 0.367 nan 8.150 nan 0.000 0.442 119 R N -0.375 120.183 120.500 0.096 0.000 2.083 119 R HA -0.134 4.207 4.340 0.001 0.000 0.237 119 R C 2.406 178.745 176.300 0.064 0.000 1.137 119 R CA 1.661 57.808 56.100 0.079 0.000 0.951 119 R CB -0.241 30.087 30.300 0.047 0.000 0.851 119 R HN 0.520 nan 8.270 nan 0.000 0.434 120 R N -0.788 119.734 120.500 0.035 0.000 2.096 120 R HA -0.066 4.275 4.340 0.001 0.000 0.235 120 R C 2.259 178.556 176.300 -0.005 0.000 1.127 120 R CA 1.864 57.974 56.100 0.018 0.000 0.968 120 R CB -0.357 29.941 30.300 -0.002 0.000 0.861 120 R HN 0.267 nan 8.270 nan 0.000 0.440 121 T N 1.493 116.022 114.554 -0.042 0.000 2.708 121 T HA -0.094 4.256 4.350 0.001 0.000 0.266 121 T C 1.913 176.577 174.700 -0.060 0.000 1.037 121 T CA 1.206 63.219 62.100 -0.144 0.000 1.146 121 T CB -0.131 68.489 68.868 -0.414 0.000 0.865 121 T HN 0.153 nan 8.240 nan 0.000 0.435 122 I N 0.869 121.472 120.570 0.055 0.000 2.226 122 I HA -0.153 4.017 4.170 0.001 0.000 0.245 122 I C 2.642 178.798 176.117 0.064 0.000 1.100 122 I CA 1.354 62.713 61.300 0.098 0.000 1.374 122 I CB -0.427 37.660 38.000 0.145 0.000 1.057 122 I HN 0.330 nan 8.210 nan 0.000 0.413 123 E N 0.815 121.055 120.200 0.067 0.000 2.085 123 E HA -0.248 4.102 4.350 0.001 0.000 0.194 123 E C 2.080 178.710 176.600 0.050 0.000 0.994 123 E CA 1.391 57.838 56.400 0.079 0.000 0.801 123 E CB -0.102 29.665 29.700 0.111 0.000 0.743 123 E HN 0.558 nan 8.360 nan 0.000 0.453 124 E N 0.332 120.546 120.200 0.024 0.000 2.106 124 E HA -0.142 4.208 4.350 0.001 0.000 0.192 124 E C 2.106 178.702 176.600 -0.007 0.000 0.984 124 E CA 0.937 57.339 56.400 0.004 0.000 0.806 124 E CB -0.070 29.618 29.700 -0.020 0.000 0.750 124 E HN 0.280 nan 8.360 nan 0.000 0.458 125 M N 0.414 120.007 119.600 -0.012 0.000 2.229 125 M HA -0.089 4.392 4.480 0.001 0.000 0.264 125 M C 2.259 178.558 176.300 -0.001 0.000 1.063 125 M CA 1.614 56.908 55.300 -0.010 0.000 1.114 125 M CB -0.158 32.441 32.600 -0.001 0.000 1.387 125 M HN 0.168 nan 8.290 nan 0.000 0.420 126 T N -4.672 109.887 114.554 0.009 0.000 3.023 126 T HA 0.091 4.442 4.350 0.001 0.000 0.253 126 T C 0.364 175.055 174.700 -0.014 0.000 1.038 126 T CA 0.183 62.283 62.100 0.000 0.000 0.962 126 T CB -0.028 68.847 68.868 0.011 0.000 1.018 126 T HN 0.345 nan 8.240 nan 0.000 0.521 127 D N 1.923 122.317 120.400 -0.008 0.000 2.705 127 D HA -0.148 4.493 4.640 0.001 0.000 0.240 127 D C -0.006 176.254 176.300 -0.066 0.000 1.137 127 D CA 1.274 55.258 54.000 -0.027 0.000 0.677 127 D CB -1.379 39.396 40.800 -0.042 0.000 1.049 127 D HN 0.822 nan 8.370 nan 0.000 0.427 128 T N -2.355 112.186 114.554 -0.021 0.000 2.907 128 T HA 0.664 5.014 4.350 0.001 0.000 0.290 128 T C -0.395 174.376 174.700 0.119 0.000 1.066 128 T CA -0.939 61.138 62.100 -0.038 0.000 1.012 128 T CB 1.331 70.209 68.868 0.017 0.000 1.184 128 T HN 0.017 nan 8.240 nan 0.000 0.522 129 Y N 0.196 120.529 120.300 0.055 0.000 2.330 129 Y HA 0.686 5.236 4.550 0.001 0.000 0.336 129 Y C 0.097 176.186 175.900 0.314 0.000 1.036 129 Y CA -2.225 55.958 58.100 0.139 0.000 1.125 129 Y CB 1.010 39.477 38.460 0.013 0.000 1.194 129 Y HN 0.561 nan 8.280 nan 0.000 0.469 130 I N 3.891 124.728 120.570 0.446 0.000 2.466 130 I HA 0.285 4.455 4.170 0.001 0.000 0.289 130 I C -0.502 175.631 176.117 0.027 0.000 1.026 130 I CA -0.686 60.774 61.300 0.267 0.000 1.078 130 I CB 1.865 39.950 38.000 0.141 0.000 1.249 130 I HN 0.534 nan 8.210 nan 0.000 0.429 131 N N 5.861 124.371 118.700 -0.317 0.000 2.372 131 N HA 0.378 5.119 4.740 0.001 0.000 0.285 131 N C -1.454 173.861 175.510 -0.325 0.000 1.008 131 N CA -0.358 52.363 53.050 -0.549 0.000 0.880 131 N CB 2.467 40.176 38.487 -1.297 0.000 1.239 131 N HN 0.251 nan 8.380 nan 0.000 0.484 132 V N 3.226 123.015 119.914 -0.209 0.000 2.304 132 V HA 0.390 4.510 4.120 0.001 0.000 0.269 132 V C 1.266 177.267 176.094 -0.155 0.000 1.036 132 V CA -0.510 61.706 62.300 -0.140 0.000 0.840 132 V CB 0.489 32.268 31.823 -0.073 0.000 1.036 132 V HN 0.737 nan 8.190 nan 0.000 0.466 133 G N 2.658 111.346 108.800 -0.187 0.000 2.582 133 G HA2 0.212 4.173 3.960 0.001 0.000 0.232 133 G HA3 0.212 4.173 3.960 0.001 0.000 0.232 133 G C 0.763 175.579 174.900 -0.140 0.000 1.458 133 G CA 0.144 45.131 45.100 -0.187 0.000 1.062 133 G HN 0.626 nan 8.290 nan 0.000 0.566 134 E N -1.214 118.894 120.200 -0.154 0.000 2.038 134 E HA -0.197 4.154 4.350 0.001 0.000 0.195 134 E C 1.484 178.112 176.600 0.045 0.000 1.000 134 E CA 2.183 58.559 56.400 -0.041 0.000 0.803 134 E CB -0.169 29.542 29.700 0.018 0.000 0.750 134 E HN 0.608 nan 8.360 nan 0.000 0.448 135 Y N -2.228 118.059 120.300 -0.022 0.000 2.795 135 Y HA 0.490 5.041 4.550 0.001 0.000 0.274 135 Y C -0.730 175.161 175.900 -0.015 0.000 1.035 135 Y CA -0.795 57.297 58.100 -0.014 0.000 1.252 135 Y CB 0.082 38.537 38.460 -0.008 0.000 1.399 135 Y HN -0.213 nan 8.280 nan 0.000 0.579 136 E N 1.416 121.390 120.200 -0.377 0.000 2.187 136 E HA 0.595 4.946 4.350 0.001 0.000 0.268 136 E C -1.342 175.161 176.600 -0.162 0.000 0.896 136 E CA -1.140 55.117 56.400 -0.239 0.000 0.766 136 E CB 3.113 32.603 29.700 -0.350 0.000 1.142 136 E HN 0.061 nan 8.360 nan 0.000 0.408 137 V N 2.641 122.506 119.914 -0.082 0.000 2.328 137 V HA 0.491 4.612 4.120 0.001 0.000 0.278 137 V C -0.058 176.009 176.094 -0.045 0.000 1.021 137 V CA -0.618 61.637 62.300 -0.075 0.000 0.838 137 V CB 1.014 32.820 31.823 -0.029 0.000 0.999 137 V HN 0.762 nan 8.190 nan 0.000 0.447 138 A N 6.761 129.532 122.820 -0.082 0.000 2.306 138 A HA 0.896 5.217 4.320 0.001 0.000 0.314 138 A C -0.566 177.153 177.584 0.225 0.000 1.164 138 A CA -0.413 51.660 52.037 0.059 0.000 0.822 138 A CB 0.497 19.536 19.000 0.064 0.000 1.130 138 A HN 0.777 nan 8.150 nan 0.000 0.496 139 I N 2.129 122.861 120.570 0.270 0.000 2.533 139 I HA 0.416 4.586 4.170 0.001 0.000 0.290 139 I C -0.902 175.324 176.117 0.181 0.000 1.056 139 I CA -0.203 61.252 61.300 0.257 0.000 1.057 139 I CB 2.052 40.126 38.000 0.123 0.000 1.240 139 I HN 0.482 nan 8.210 nan 0.000 0.423 140 I N 4.669 125.305 120.570 0.111 0.000 2.436 140 I HA 0.825 4.995 4.170 0.001 0.000 0.289 140 I C 0.264 176.317 176.117 -0.106 0.000 1.010 140 I CA -0.187 61.079 61.300 -0.057 0.000 1.098 140 I CB 1.889 39.749 38.000 -0.233 0.000 1.266 140 I HN 0.788 nan 8.210 nan 0.000 0.434 141 G N 3.962 112.708 108.800 -0.090 0.000 2.342 141 G HA2 0.308 4.268 3.960 0.001 0.000 0.297 141 G HA3 0.308 4.268 3.960 0.001 0.000 0.297 141 G C -1.986 172.883 174.900 -0.052 0.000 1.313 141 G CA -0.822 44.217 45.100 -0.103 0.000 0.830 141 G HN 0.615 nan 8.290 nan 0.000 0.506 142 D N -1.280 119.097 120.400 -0.039 0.000 2.360 142 D HA 0.266 4.906 4.640 0.001 0.000 0.242 142 D C 1.288 177.612 176.300 0.040 0.000 1.184 142 D CA -0.507 53.501 54.000 0.013 0.000 0.930 142 D CB 0.785 41.594 40.800 0.015 0.000 1.161 142 D HN 0.392 nan 8.370 nan 0.000 0.447 143 Y N 0.328 120.618 120.300 -0.016 0.000 2.002 143 Y HA -0.342 4.209 4.550 0.001 0.000 0.268 143 Y C 1.938 177.837 175.900 -0.002 0.000 1.177 143 Y CA 2.551 60.647 58.100 -0.006 0.000 1.111 143 Y CB -0.241 38.216 38.460 -0.004 0.000 0.952 143 Y HN 0.573 nan 8.280 nan 0.000 0.491 144 E N -0.533 119.617 120.200 -0.083 0.000 2.077 144 E HA -0.221 4.129 4.350 0.001 0.000 0.193 144 E C 2.342 178.853 176.600 -0.147 0.000 0.989 144 E CA 1.314 57.619 56.400 -0.157 0.000 0.800 144 E CB -0.214 29.486 29.700 0.000 0.000 0.746 144 E HN 0.518 nan 8.360 nan 0.000 0.452 145 R N 0.490 120.938 120.500 -0.087 0.000 2.075 145 R HA -0.052 4.288 4.340 0.001 0.000 0.232 145 R C 2.390 178.645 176.300 -0.075 0.000 1.126 145 R CA 1.065 57.126 56.100 -0.066 0.000 0.963 145 R CB -0.262 30.009 30.300 -0.047 0.000 0.858 145 R HN 0.093 nan 8.270 nan 0.000 0.435 146 A N 0.892 123.653 122.820 -0.097 0.000 1.933 146 A HA -0.134 4.186 4.320 0.001 0.000 0.218 146 A C 2.066 179.582 177.584 -0.113 0.000 1.175 146 A CA 1.196 53.185 52.037 -0.079 0.000 0.628 146 A CB -0.228 18.734 19.000 -0.065 0.000 0.814 146 A HN 0.099 nan 8.150 nan 0.000 0.444 147 M N -0.432 119.031 119.600 -0.229 0.000 2.229 147 M HA -0.016 4.465 4.480 0.001 0.000 0.264 147 M C 2.436 178.672 176.300 -0.107 0.000 1.063 147 M CA 1.291 56.457 55.300 -0.224 0.000 1.114 147 M CB -1.531 30.813 32.600 -0.427 0.000 1.387 147 M HN 0.484 nan 8.290 nan 0.000 0.420 148 A N 0.235 123.005 122.820 -0.083 0.000 1.873 148 A HA 0.029 4.350 4.320 0.001 0.000 0.215 148 A C 2.435 180.031 177.584 0.018 0.000 1.186 148 A CA 2.012 54.041 52.037 -0.012 0.000 0.616 148 A CB -0.900 18.093 19.000 -0.011 0.000 0.823 148 A HN 0.447 nan 8.150 nan 0.000 0.442 149 A N -0.127 122.698 122.820 0.008 0.000 1.902 149 A HA -0.174 4.146 4.320 0.001 0.000 0.217 149 A C 2.138 179.739 177.584 0.027 0.000 1.181 149 A CA 2.019 54.076 52.037 0.033 0.000 0.623 149 A CB -0.483 18.538 19.000 0.036 0.000 0.818 149 A HN 0.570 nan 8.150 nan 0.000 0.443 150 K N -0.422 119.981 120.400 0.005 0.000 2.032 150 K HA -0.267 4.054 4.320 0.001 0.000 0.209 150 K C 2.316 178.915 176.600 -0.001 0.000 1.048 150 K CA 1.895 58.184 56.287 0.002 0.000 0.927 150 K CB -0.243 32.249 32.500 -0.014 0.000 0.712 150 K HN 0.640 nan 8.250 nan 0.000 0.441 151 Q N -0.062 119.736 119.800 -0.003 0.000 2.050 151 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 151 Q C 1.927 177.910 176.000 -0.029 0.000 0.980 151 Q CA 1.674 57.468 55.803 -0.014 0.000 0.840 151 Q CB -0.225 28.522 28.738 0.014 0.000 0.898 151 Q HN 0.445 nan 8.270 nan 0.000 0.424 152 A N 1.022 123.849 122.820 0.010 0.000 1.908 152 A HA -0.182 4.138 4.320 0.001 0.000 0.218 152 A C 1.989 179.569 177.584 -0.006 0.000 1.181 152 A CA 1.400 53.445 52.037 0.014 0.000 0.627 152 A CB -0.634 18.417 19.000 0.085 0.000 0.818 152 A HN 0.486 nan 8.150 nan 0.000 0.445 153 I N 0.122 120.698 120.570 0.011 0.000 2.226 153 I HA -0.222 3.948 4.170 0.001 0.000 0.245 153 I C 2.343 178.448 176.117 -0.019 0.000 1.100 153 I CA 1.655 62.960 61.300 0.008 0.000 1.374 153 I CB -1.651 36.360 38.000 0.019 0.000 1.057 153 I HN 0.485 nan 8.210 nan 0.000 0.413 154 E N 0.354 120.539 120.200 -0.025 0.000 2.077 154 E HA -0.218 4.132 4.350 0.001 0.000 0.193 154 E C 2.318 178.880 176.600 -0.064 0.000 0.989 154 E CA 1.237 57.615 56.400 -0.036 0.000 0.800 154 E CB -0.166 29.514 29.700 -0.033 0.000 0.746 154 E HN 0.427 nan 8.360 nan 0.000 0.452 155 M N 0.396 119.943 119.600 -0.090 0.000 2.149 155 M HA -0.180 4.300 4.480 0.001 0.000 0.261 155 M C 2.241 178.461 176.300 -0.134 0.000 1.064 155 M CA 1.329 56.553 55.300 -0.127 0.000 1.102 155 M CB -0.165 32.332 32.600 -0.171 0.000 1.369 155 M HN 0.135 nan 8.290 nan 0.000 0.408 156 L N -0.619 120.529 121.223 -0.125 0.000 2.109 156 L HA -0.099 4.241 4.340 0.001 0.000 0.207 156 L C 2.677 179.480 176.870 -0.112 0.000 1.086 156 L CA 0.870 55.616 54.840 -0.155 0.000 0.760 156 L CB -0.762 41.225 42.059 -0.119 0.000 0.910 156 L HN 0.276 nan 8.230 nan 0.000 0.437 157 A N -0.299 122.479 122.820 -0.070 0.000 2.121 157 A HA -0.146 4.175 4.320 0.001 0.000 0.218 157 A C 1.881 179.429 177.584 -0.060 0.000 1.154 157 A CA 1.142 53.151 52.037 -0.048 0.000 0.679 157 A CB -0.300 18.686 19.000 -0.022 0.000 0.795 157 A HN 0.485 nan 8.150 nan 0.000 0.458 158 E N -1.769 118.384 120.200 -0.078 0.000 2.474 158 E HA 0.299 4.650 4.350 0.001 0.000 0.195 158 E C 1.039 177.581 176.600 -0.097 0.000 1.039 158 E CA 0.262 56.614 56.400 -0.079 0.000 0.881 158 E CB 0.174 29.829 29.700 -0.076 0.000 0.970 158 E HN 0.671 nan 8.360 nan 0.000 0.486 159 G N 1.984 110.714 108.800 -0.117 0.000 2.176 159 G HA2 -0.217 3.744 3.960 0.001 0.000 0.232 159 G HA3 -0.217 3.744 3.960 0.001 0.000 0.232 159 G C 0.294 175.103 174.900 -0.152 0.000 0.986 159 G CA -0.485 44.538 45.100 -0.129 0.000 0.643 159 G HN -0.003 nan 8.290 nan 0.000 0.522 160 R N 0.197 120.596 120.500 -0.169 0.000 2.734 160 R HA 0.377 4.717 4.340 0.001 0.000 0.266 160 R C 1.395 177.548 176.300 -0.246 0.000 1.044 160 R CA -0.049 55.944 56.100 -0.179 0.000 1.128 160 R CB 0.051 30.243 30.300 -0.180 0.000 1.010 160 R HN 0.436 nan 8.270 nan 0.000 0.461 161 M N 2.187 121.668 119.600 -0.200 0.000 2.232 161 M HA -0.016 4.464 4.480 0.001 0.000 0.321 161 M C 1.839 177.946 176.300 -0.322 0.000 1.101 161 M CA 0.213 55.388 55.300 -0.208 0.000 1.181 161 M CB 0.359 32.897 32.600 -0.103 0.000 1.432 161 M HN 0.452 nan 8.290 nan 0.000 0.457 162 H N 0.385 119.303 119.070 -0.253 0.000 2.357 162 H HA -0.099 4.458 4.556 0.001 0.000 0.301 162 H C 2.225 177.112 175.328 -0.734 0.000 1.082 162 H CA 2.208 57.922 56.048 -0.558 0.000 1.342 162 H CB -0.232 29.301 29.762 -0.381 0.000 1.389 162 H HN 0.822 nan 8.280 nan 0.000 0.511 163 S N 0.136 115.744 115.700 -0.152 0.000 2.383 163 S HA -0.153 4.318 4.470 0.001 0.000 0.229 163 S C 2.204 176.785 174.600 -0.033 0.000 1.030 163 S CA 1.677 59.878 58.200 0.000 0.000 1.002 163 S CB -0.737 62.501 63.200 0.063 0.000 0.829 163 S HN 0.277 nan 8.310 nan 0.000 0.467 164 T N 2.348 116.849 114.554 -0.088 0.000 2.674 164 T HA -0.042 4.308 4.350 0.001 0.000 0.265 164 T C 1.929 176.599 174.700 -0.049 0.000 1.039 164 T CA 1.584 63.651 62.100 -0.056 0.000 1.150 164 T CB -0.644 68.173 68.868 -0.086 0.000 0.864 164 T HN 0.299 nan 8.240 nan 0.000 0.427 165 V N 0.535 120.349 119.914 -0.167 0.000 2.295 165 V HA -0.180 3.941 4.120 0.001 0.000 0.246 165 V C 2.264 178.391 176.094 0.055 0.000 1.049 165 V CA 1.617 63.843 62.300 -0.123 0.000 1.024 165 V CB -0.824 30.849 31.823 -0.250 0.000 0.648 165 V HN 0.477 nan 8.190 nan 0.000 0.447 166 Y N 0.257 120.605 120.300 0.080 0.000 2.181 166 Y HA -0.133 4.418 4.550 0.001 0.000 0.288 166 Y C 2.644 178.582 175.900 0.065 0.000 1.146 166 Y CA 1.129 59.273 58.100 0.072 0.000 1.164 166 Y CB -0.863 37.635 38.460 0.063 0.000 0.982 166 Y HN 0.109 nan 8.280 nan 0.000 0.515 167 R N -0.761 119.864 120.500 0.208 0.000 2.081 167 R HA -0.192 4.148 4.340 0.001 0.000 0.235 167 R C 2.393 178.760 176.300 0.112 0.000 1.131 167 R CA 1.469 57.647 56.100 0.131 0.000 0.960 167 R CB -0.486 29.871 30.300 0.095 0.000 0.856 167 R HN 0.450 nan 8.270 nan 0.000 0.436 168 H N 0.351 119.445 119.070 0.040 0.000 2.326 168 H HA -0.139 4.417 4.556 0.001 0.000 0.301 168 H C 1.974 177.321 175.328 0.031 0.000 1.081 168 H CA 1.565 57.627 56.048 0.022 0.000 1.334 168 H CB -0.020 29.744 29.762 0.003 0.000 1.385 168 H HN 0.149 nan 8.280 nan 0.000 0.504 169 L N 1.655 122.999 121.223 0.202 0.000 2.083 169 L HA -0.134 4.207 4.340 0.001 0.000 0.209 169 L C 2.572 179.459 176.870 0.029 0.000 1.083 169 L CA 2.123 57.044 54.840 0.136 0.000 0.752 169 L CB -0.802 41.373 42.059 0.192 0.000 0.899 169 L HN 0.272 nan 8.230 nan 0.000 0.433 170 E N -0.839 119.386 120.200 0.041 0.000 2.058 170 E HA -0.222 4.128 4.350 0.001 0.000 0.194 170 E C 2.265 178.841 176.600 -0.039 0.000 0.997 170 E CA 1.270 57.675 56.400 0.009 0.000 0.801 170 E CB -0.019 29.699 29.700 0.030 0.000 0.746 170 E HN 0.284 nan 8.360 nan 0.000 0.450 171 R N 0.225 120.678 120.500 -0.079 0.000 2.073 171 R HA -0.100 4.240 4.340 0.001 0.000 0.234 171 R C 2.319 178.540 176.300 -0.132 0.000 1.134 171 R CA 1.099 57.131 56.100 -0.113 0.000 0.952 171 R CB -0.821 29.383 30.300 -0.162 0.000 0.850 171 R HN 0.331 nan 8.270 nan 0.000 0.433 172 I N 0.872 121.330 120.570 -0.186 0.000 2.179 172 I HA -0.226 3.945 4.170 0.001 0.000 0.242 172 I C 2.324 178.396 176.117 -0.075 0.000 1.088 172 I CA 1.305 62.520 61.300 -0.140 0.000 1.357 172 I CB -0.755 37.165 38.000 -0.133 0.000 1.051 172 I HN 0.089 nan 8.210 nan 0.000 0.409 173 M N -0.375 119.192 119.600 -0.055 0.000 2.254 173 M HA -0.120 4.361 4.480 0.001 0.000 0.265 173 M C 2.313 178.585 176.300 -0.046 0.000 1.066 173 M CA 1.194 56.470 55.300 -0.040 0.000 1.123 173 M CB -1.172 31.414 32.600 -0.023 0.000 1.388 173 M HN 0.214 nan 8.290 nan 0.000 0.425 174 R N 0.414 120.884 120.500 -0.050 0.000 2.092 174 R HA -0.155 4.186 4.340 0.001 0.000 0.231 174 R C 2.076 178.340 176.300 -0.061 0.000 1.119 174 R CA 1.474 57.543 56.100 -0.053 0.000 0.970 174 R CB -0.064 30.208 30.300 -0.047 0.000 0.864 174 R HN 0.445 nan 8.270 nan 0.000 0.440 175 E N 0.450 120.613 120.200 -0.061 0.000 2.072 175 E HA -0.190 4.161 4.350 0.001 0.000 0.191 175 E C 1.938 178.505 176.600 -0.056 0.000 0.985 175 E CA 1.313 57.678 56.400 -0.058 0.000 0.801 175 E CB -0.052 29.613 29.700 -0.057 0.000 0.750 175 E HN 0.400 nan 8.360 nan 0.000 0.452 176 I N 0.897 121.437 120.570 -0.050 0.000 2.179 176 I HA -0.280 3.890 4.170 0.001 0.000 0.242 176 I C 2.513 178.597 176.117 -0.055 0.000 1.088 176 I CA 1.288 62.562 61.300 -0.043 0.000 1.357 176 I CB -0.183 37.796 38.000 -0.035 0.000 1.051 176 I HN 0.042 nan 8.210 nan 0.000 0.409 177 K N 0.255 120.617 120.400 -0.063 0.000 2.097 177 K HA -0.170 4.150 4.320 0.001 0.000 0.205 177 K C 2.249 178.779 176.600 -0.116 0.000 1.050 177 K CA 0.977 57.216 56.287 -0.079 0.000 0.938 177 K CB -0.181 32.276 32.500 -0.071 0.000 0.718 177 K HN 0.191 nan 8.250 nan 0.000 0.442 178 R N 1.526 121.957 120.500 -0.116 0.000 2.073 178 R HA -0.133 4.207 4.340 0.001 0.000 0.234 178 R C 2.347 178.549 176.300 -0.164 0.000 1.134 178 R CA 1.478 57.485 56.100 -0.155 0.000 0.952 178 R CB -0.086 30.143 30.300 -0.119 0.000 0.850 178 R HN 0.026 nan 8.270 nan 0.000 0.433 179 R N 0.452 120.887 120.500 -0.109 0.000 2.091 179 R HA -0.157 4.183 4.340 0.001 0.000 0.238 179 R C 1.890 178.132 176.300 -0.096 0.000 1.136 179 R CA 2.081 58.128 56.100 -0.087 0.000 0.959 179 R CB -0.063 30.206 30.300 -0.052 0.000 0.856 179 R HN 0.422 nan 8.270 nan 0.000 0.437 180 E N -0.237 119.906 120.200 -0.096 0.000 2.051 180 E HA -0.243 4.108 4.350 0.001 0.000 0.192 180 E C 2.133 178.651 176.600 -0.137 0.000 0.991 180 E CA 1.140 57.488 56.400 -0.087 0.000 0.799 180 E CB -0.184 29.475 29.700 -0.069 0.000 0.748 180 E HN 0.297 nan 8.360 nan 0.000 0.449 181 R N 1.130 121.494 120.500 -0.227 0.000 2.081 181 R HA -0.141 4.199 4.340 0.001 0.000 0.235 181 R C 2.328 178.312 176.300 -0.527 0.000 1.131 181 R CA 1.083 56.936 56.100 -0.412 0.000 0.960 181 R CB -0.183 29.782 30.300 -0.559 0.000 0.856 181 R HN 0.152 nan 8.270 nan 0.000 0.436 182 L N 0.476 121.469 121.223 -0.382 0.000 2.093 182 L HA -0.138 4.202 4.340 0.001 0.000 0.208 182 L C 2.482 179.334 176.870 -0.030 0.000 1.085 182 L CA 1.467 56.181 54.840 -0.209 0.000 0.755 182 L CB -0.381 41.601 42.059 -0.128 0.000 0.904 182 L HN 0.202 nan 8.230 nan 0.000 0.435 183 K N -0.224 120.150 120.400 -0.043 0.000 2.057 183 K HA -0.202 4.118 4.320 0.001 0.000 0.207 183 K C 2.142 178.770 176.600 0.046 0.000 1.049 183 K CA 1.510 57.802 56.287 0.007 0.000 0.931 183 K CB -0.138 32.357 32.500 -0.008 0.000 0.714 183 K HN 0.240 nan 8.250 nan 0.000 0.440 184 M N -0.128 119.492 119.600 0.034 0.000 2.067 184 M HA -0.193 4.288 4.480 0.001 0.000 0.260 184 M C 1.483 177.921 176.300 0.230 0.000 1.069 184 M CA 1.704 57.063 55.300 0.098 0.000 1.117 184 M CB -0.166 32.480 32.600 0.077 0.000 1.334 184 M HN 0.164 nan 8.290 nan 0.000 0.407 185 W N 0.608 121.907 121.300 -0.001 0.000 2.318 185 W HA -0.162 4.498 4.660 0.001 0.000 0.313 185 W C 2.806 179.324 176.519 -0.001 0.000 1.221 185 W CA 1.813 59.158 57.345 -0.001 0.000 1.266 185 W CB -1.540 27.920 29.460 -0.001 0.000 1.150 185 W HN 0.433 nan 8.180 nan 0.000 0.496 186 A N 0.013 122.984 122.820 0.250 0.000 1.933 186 A HA -0.192 4.129 4.320 0.001 0.000 0.218 186 A C 2.161 179.799 177.584 0.090 0.000 1.175 186 A CA 1.759 53.878 52.037 0.136 0.000 0.628 186 A CB -0.643 18.418 19.000 0.101 0.000 0.814 186 A HN 0.300 nan 8.150 nan 0.000 0.444 187 R N 0.053 120.606 120.500 0.089 0.000 2.073 187 R HA -0.015 4.325 4.340 0.001 0.000 0.229 187 R C 0.638 176.969 176.300 0.052 0.000 1.120 187 R CA 1.353 57.489 56.100 0.059 0.000 0.967 187 R CB -0.078 30.254 30.300 0.053 0.000 0.862 187 R HN 0.862 nan 8.270 nan 0.000 0.436 188 E N 0.000 120.240 120.200 0.067 0.000 2.725 188 E HA 0.000 4.351 4.350 0.001 0.000 0.291 188 E CA 0.000 56.425 56.400 0.042 0.000 0.976 188 E CB 0.000 29.728 29.700 0.046 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440