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 1p18_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEFAEKILFT EEEIRTRIKE VAKRIADDYK GKGLRPYVNP LVLISVLRGS DATA SEQUENCE FMFTADLCRA LCDFNVPVRM EFICVSSYGE GLTSSGQVRM LLDTRHSIEG DATA SEQUENCE HHVLIVEDIV DTALTLNYLY HMYFTRRPAS LKTVVLLDKR EGRRVPFSAD DATA SEQUENCE YVVANIPNAF VIGYGLDYDD TYRELRDIVV LRPEVYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.412 175.900 -0.813 0.000 1.272 5 Y CA 0.000 57.709 58.100 -0.652 0.000 1.940 5 Y CB 0.000 38.182 38.460 -0.463 0.000 1.050 6 E N 0.343 120.364 120.200 -0.298 0.000 2.505 6 E HA 0.043 4.393 4.350 0.000 0.000 0.197 6 E C 0.937 177.485 176.600 -0.087 0.000 1.111 6 E CA 0.667 56.979 56.400 -0.147 0.000 0.887 6 E CB -0.429 29.272 29.700 0.002 0.000 0.913 6 E HN 0.524 nan 8.360 nan 0.000 0.517 7 F N -2.669 117.326 119.950 0.076 0.000 2.678 7 F HA 0.577 5.104 4.527 0.000 0.000 0.305 7 F C 0.446 176.224 175.800 -0.036 0.000 1.090 7 F CA -0.703 57.319 58.000 0.036 0.000 1.272 7 F CB -0.249 38.784 39.000 0.055 0.000 1.060 7 F HN -0.020 nan 8.300 nan 0.000 0.576 8 A N 0.842 123.457 122.820 -0.341 0.000 2.330 8 A HA 0.719 5.039 4.320 0.000 0.000 0.327 8 A C 0.846 178.336 177.584 -0.157 0.000 1.155 8 A CA 0.202 52.109 52.037 -0.216 0.000 0.803 8 A CB 0.814 19.601 19.000 -0.355 0.000 1.208 8 A HN 0.321 nan 8.150 nan 0.000 0.477 9 E N 1.110 121.251 120.200 -0.099 0.000 2.385 9 E HA 0.223 4.573 4.350 0.000 0.000 0.194 9 E C 0.559 177.093 176.600 -0.110 0.000 1.013 9 E CA 1.334 57.683 56.400 -0.085 0.000 0.866 9 E CB 0.026 29.695 29.700 -0.052 0.000 0.832 9 E HN 0.814 nan 8.360 nan 0.000 0.500 10 K N -0.763 119.551 120.400 -0.143 0.000 2.660 10 K HA 0.352 4.672 4.320 0.000 0.000 0.285 10 K C -1.866 174.604 176.600 -0.216 0.000 0.997 10 K CA -0.744 55.444 56.287 -0.165 0.000 0.861 10 K CB 1.149 33.567 32.500 -0.137 0.000 1.469 10 K HN 0.006 nan 8.250 nan 0.000 0.395 11 I N 5.038 125.464 120.570 -0.239 0.000 2.315 11 I HA 0.147 4.317 4.170 0.000 0.000 0.291 11 I C 1.252 177.183 176.117 -0.310 0.000 1.006 11 I CA -0.377 60.756 61.300 -0.279 0.000 1.265 11 I CB 0.819 38.662 38.000 -0.261 0.000 1.387 11 I HN 0.718 nan 8.210 nan 0.000 0.475 12 L N 5.793 126.796 121.223 -0.366 0.000 2.121 12 L HA 0.186 4.526 4.340 0.000 0.000 0.200 12 L C -0.144 176.109 176.870 -1.029 0.000 1.077 12 L CA 1.235 55.651 54.840 -0.707 0.000 0.766 12 L CB 0.106 41.773 42.059 -0.653 0.000 0.931 12 L HN 0.351 nan 8.230 nan 0.000 0.452 13 F N -0.939 118.941 119.950 -0.116 0.000 2.581 13 F HA 0.312 4.839 4.527 0.000 0.000 0.311 13 F C 0.371 176.105 175.800 -0.111 0.000 1.113 13 F CA -1.119 56.812 58.000 -0.114 0.000 0.935 13 F CB 1.457 40.374 39.000 -0.138 0.000 1.232 13 F HN -0.171 nan 8.300 nan 0.000 0.445 14 T N -2.591 112.009 114.554 0.078 0.000 2.874 14 T HA 0.225 4.576 4.350 0.000 0.000 0.281 14 T C 1.025 175.747 174.700 0.037 0.000 0.994 14 T CA -0.440 61.683 62.100 0.038 0.000 1.015 14 T CB 1.612 70.493 68.868 0.021 0.000 1.028 14 T HN 0.870 nan 8.240 nan 0.000 0.523 15 E N 0.330 120.560 120.200 0.049 0.000 2.130 15 E HA -0.272 4.078 4.350 0.000 0.000 0.196 15 E C 1.614 178.223 176.600 0.015 0.000 0.998 15 E CA 1.683 58.108 56.400 0.043 0.000 0.806 15 E CB -0.084 29.674 29.700 0.096 0.000 0.738 15 E HN 0.753 nan 8.360 nan 0.000 0.459 16 E N 0.688 120.904 120.200 0.027 0.000 2.047 16 E HA -0.165 4.185 4.350 0.000 0.000 0.191 16 E C 1.924 178.529 176.600 0.008 0.000 0.987 16 E CA 1.557 57.969 56.400 0.021 0.000 0.799 16 E CB -0.076 29.639 29.700 0.026 0.000 0.752 16 E HN 0.392 nan 8.360 nan 0.000 0.449 17 E N 0.064 120.274 120.200 0.017 0.000 2.077 17 E HA -0.158 4.192 4.350 0.000 0.000 0.193 17 E C 2.133 178.706 176.600 -0.045 0.000 0.989 17 E CA 0.946 57.360 56.400 0.022 0.000 0.800 17 E CB -0.185 29.575 29.700 0.100 0.000 0.746 17 E HN 0.272 nan 8.360 nan 0.000 0.452 18 I N 0.858 121.366 120.570 -0.103 0.000 2.179 18 I HA -0.282 3.888 4.170 0.000 0.000 0.242 18 I C 2.764 178.784 176.117 -0.162 0.000 1.088 18 I CA 1.060 62.205 61.300 -0.257 0.000 1.357 18 I CB -0.285 37.442 38.000 -0.455 0.000 1.051 18 I HN 0.046 nan 8.210 nan 0.000 0.409 19 R N 0.684 121.140 120.500 -0.074 0.000 2.080 19 R HA -0.187 4.154 4.340 0.000 0.000 0.236 19 R C 2.316 178.621 176.300 0.008 0.000 1.137 19 R CA 2.370 58.467 56.100 -0.005 0.000 0.943 19 R CB -0.471 29.841 30.300 0.020 0.000 0.846 19 R HN 0.234 nan 8.270 nan 0.000 0.431 20 T N 1.133 115.688 114.554 0.001 0.000 2.607 20 T HA -0.144 4.206 4.350 0.000 0.000 0.267 20 T C 1.899 176.607 174.700 0.012 0.000 1.049 20 T CA 1.374 63.484 62.100 0.016 0.000 1.162 20 T CB -0.203 68.672 68.868 0.012 0.000 0.863 20 T HN 0.231 nan 8.240 nan 0.000 0.424 21 R N 0.642 121.126 120.500 -0.026 0.000 2.083 21 R HA 0.015 4.355 4.340 0.000 0.000 0.237 21 R C 2.473 178.774 176.300 0.002 0.000 1.137 21 R CA 1.174 57.252 56.100 -0.037 0.000 0.951 21 R CB -1.118 29.110 30.300 -0.119 0.000 0.851 21 R HN 0.488 nan 8.270 nan 0.000 0.434 22 I N 0.741 121.320 120.570 0.015 0.000 2.208 22 I HA -0.312 3.858 4.170 0.000 0.000 0.245 22 I C 2.400 178.584 176.117 0.111 0.000 1.097 22 I CA 1.350 62.709 61.300 0.098 0.000 1.363 22 I CB -0.267 37.824 38.000 0.151 0.000 1.051 22 I HN 0.048 nan 8.210 nan 0.000 0.413 23 K N 1.296 121.765 120.400 0.115 0.000 2.097 23 K HA -0.190 4.130 4.320 0.000 0.000 0.206 23 K C 1.836 178.540 176.600 0.173 0.000 1.049 23 K CA 1.533 57.939 56.287 0.199 0.000 0.933 23 K CB -0.077 32.528 32.500 0.175 0.000 0.717 23 K HN 0.368 nan 8.250 nan 0.000 0.442 24 E N -0.625 119.622 120.200 0.079 0.000 2.047 24 E HA -0.134 4.217 4.350 0.000 0.000 0.191 24 E C 1.951 178.544 176.600 -0.011 0.000 0.987 24 E CA 1.348 57.759 56.400 0.018 0.000 0.799 24 E CB -0.062 29.649 29.700 0.018 0.000 0.752 24 E HN 0.023 nan 8.360 nan 0.000 0.449 25 V N 1.669 121.599 119.914 0.027 0.000 2.287 25 V HA -0.305 3.815 4.120 0.000 0.000 0.248 25 V C 2.383 178.441 176.094 -0.060 0.000 1.053 25 V CA 1.961 64.279 62.300 0.030 0.000 1.027 25 V CB -0.787 31.088 31.823 0.086 0.000 0.646 25 V HN 0.337 nan 8.190 nan 0.000 0.447 26 A N -0.548 122.256 122.820 -0.026 0.000 1.940 26 A HA -0.290 4.030 4.320 0.000 0.000 0.219 26 A C 2.330 179.774 177.584 -0.233 0.000 1.176 26 A CA 2.291 54.303 52.037 -0.041 0.000 0.631 26 A CB -0.482 18.624 19.000 0.175 0.000 0.814 26 A HN 0.540 nan 8.150 nan 0.000 0.446 27 K N -0.845 119.262 120.400 -0.488 0.000 2.097 27 K HA -0.171 4.149 4.320 0.000 0.000 0.205 27 K C 2.317 178.667 176.600 -0.416 0.000 1.050 27 K CA 1.362 57.081 56.287 -0.947 0.000 0.938 27 K CB -0.101 31.834 32.500 -0.942 0.000 0.718 27 K HN 0.309 nan 8.250 nan 0.000 0.442 28 R N 1.418 121.795 120.500 -0.205 0.000 2.070 28 R HA -0.072 4.268 4.340 0.000 0.000 0.233 28 R C 1.900 178.199 176.300 -0.002 0.000 1.137 28 R CA 1.715 57.788 56.100 -0.045 0.000 0.945 28 R CB -0.857 29.492 30.300 0.083 0.000 0.845 28 R HN 0.253 nan 8.270 nan 0.000 0.430 29 I N 0.663 121.169 120.570 -0.106 0.000 2.118 29 I HA -0.340 3.830 4.170 0.000 0.000 0.241 29 I C 2.374 178.544 176.117 0.089 0.000 1.070 29 I CA 1.745 62.981 61.300 -0.107 0.000 1.327 29 I CB -0.528 37.244 38.000 -0.380 0.000 1.034 29 I HN 0.378 nan 8.210 nan 0.000 0.405 30 A N 0.476 123.268 122.820 -0.048 0.000 1.892 30 A HA -0.286 4.034 4.320 0.000 0.000 0.218 30 A C 1.942 179.543 177.584 0.029 0.000 1.188 30 A CA 2.429 54.461 52.037 -0.008 0.000 0.631 30 A CB -0.747 18.206 19.000 -0.079 0.000 0.822 30 A HN 0.399 nan 8.150 nan 0.000 0.447 31 D N 0.094 120.479 120.400 -0.025 0.000 2.097 31 D HA -0.106 4.534 4.640 0.000 0.000 0.195 31 D C 1.376 177.680 176.300 0.007 0.000 0.989 31 D CA 1.516 55.507 54.000 -0.015 0.000 0.827 31 D CB -0.636 40.143 40.800 -0.036 0.000 0.966 31 D HN 0.408 nan 8.370 nan 0.000 0.456 32 D N -0.731 119.688 120.400 0.031 0.000 2.221 32 D HA -0.154 4.486 4.640 0.000 0.000 0.204 32 D C 1.089 177.248 176.300 -0.234 0.000 0.982 32 D CA 0.880 54.845 54.000 -0.058 0.000 0.857 32 D CB -0.187 40.626 40.800 0.022 0.000 0.934 32 D HN 0.383 nan 8.370 nan 0.000 0.475 33 Y N -0.782 119.504 120.300 -0.024 0.000 2.467 33 Y HA 0.222 4.772 4.550 0.000 0.000 0.250 33 Y C 2.216 178.074 175.900 -0.071 0.000 1.155 33 Y CA 0.156 58.217 58.100 -0.066 0.000 1.249 33 Y CB -0.280 38.127 38.460 -0.089 0.000 1.146 33 Y HN -0.109 nan 8.280 nan 0.000 0.524 34 K N 0.626 121.055 120.400 0.048 0.000 2.281 34 K HA -0.076 4.244 4.320 0.000 0.000 0.203 34 K C 2.178 178.781 176.600 0.004 0.000 1.046 34 K CA 1.571 57.873 56.287 0.025 0.000 0.938 34 K CB -1.402 31.105 32.500 0.012 0.000 0.737 34 K HN 0.515 nan 8.250 nan 0.000 0.458 35 G N -0.079 108.709 108.800 -0.020 0.000 2.492 35 G HA2 0.141 4.102 3.960 0.000 0.000 0.214 35 G HA3 0.141 4.102 3.960 0.000 0.000 0.214 35 G C 1.891 176.774 174.900 -0.028 0.000 1.147 35 G CA 1.014 46.100 45.100 -0.024 0.000 0.809 35 G HN 0.713 nan 8.290 nan 0.000 0.533 36 K N 0.865 121.227 120.400 -0.065 0.000 2.585 36 K HA 0.308 4.629 4.320 0.000 0.000 0.194 36 K C 1.682 178.249 176.600 -0.054 0.000 1.037 36 K CA 1.068 57.285 56.287 -0.116 0.000 0.964 36 K CB -1.277 30.977 32.500 -0.410 0.000 0.787 36 K HN 1.431 nan 8.250 nan 0.000 0.488 37 G N 0.875 109.668 108.800 -0.013 0.000 2.366 37 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 37 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 37 G C 0.089 175.004 174.900 0.025 0.000 1.020 37 G CA 0.307 45.416 45.100 0.014 0.000 1.026 37 G HN 0.636 nan 8.290 nan 0.000 0.512 38 L N -0.404 120.826 121.223 0.012 0.000 2.534 38 L HA 0.516 4.856 4.340 0.000 0.000 0.271 38 L C 1.040 177.930 176.870 0.034 0.000 1.178 38 L CA 0.648 55.503 54.840 0.025 0.000 0.907 38 L CB -0.044 42.009 42.059 -0.010 0.000 1.164 38 L HN 0.604 nan 8.230 nan 0.000 0.482 39 R N 5.413 125.948 120.500 0.058 0.000 2.673 39 R HA 0.663 5.004 4.340 0.000 0.000 0.281 39 R C -2.912 173.430 176.300 0.070 0.000 0.991 39 R CA -1.828 54.310 56.100 0.063 0.000 0.896 39 R CB 0.767 31.114 30.300 0.078 0.000 1.201 39 R HN 0.449 nan 8.270 nan 0.000 0.457 40 P HA 0.091 nan 4.420 nan 0.000 0.266 40 P C -0.478 176.922 177.300 0.167 0.000 1.195 40 P CA 0.952 64.040 63.100 -0.020 0.000 0.768 40 P CB 0.324 31.991 31.700 -0.056 0.000 0.838 41 Y N -0.699 119.604 120.300 0.005 0.000 2.749 41 Y HA -0.379 4.171 4.550 0.000 0.000 0.482 41 Y C 1.963 177.881 175.900 0.030 0.000 1.210 41 Y CA 1.992 60.094 58.100 0.004 0.000 2.729 41 Y CB -2.373 36.089 38.460 0.003 0.000 0.974 41 Y HN 0.247 nan 8.280 nan 0.000 0.548 42 V N -2.357 117.695 119.914 0.229 0.000 2.500 42 V HA 0.207 4.327 4.120 0.000 0.000 0.243 42 V C 0.857 177.104 176.094 0.255 0.000 1.039 42 V CA 2.057 64.468 62.300 0.184 0.000 1.053 42 V CB 0.138 32.035 31.823 0.122 0.000 0.695 42 V HN 0.530 nan 8.190 nan 0.000 0.463 43 N N 1.479 120.315 118.700 0.227 0.000 2.711 43 N HA 0.405 5.145 4.740 0.000 0.000 0.263 43 N C -3.000 172.624 175.510 0.191 0.000 1.667 43 N CA -1.618 51.605 53.050 0.289 0.000 0.785 43 N CB 1.461 40.059 38.487 0.185 0.000 1.231 43 N HN 0.390 nan 8.380 nan 0.000 0.503 44 P HA 0.234 nan 4.420 nan 0.000 0.283 44 P C -0.638 176.632 177.300 -0.050 0.000 1.271 44 P CA -0.800 62.278 63.100 -0.036 0.000 0.841 44 P CB 1.582 33.204 31.700 -0.131 0.000 1.122 45 L N 2.285 123.442 121.223 -0.111 0.000 2.369 45 L HA 0.158 4.499 4.340 0.000 0.000 0.279 45 L C -0.591 176.166 176.870 -0.187 0.000 1.108 45 L CA -0.156 54.584 54.840 -0.168 0.000 0.852 45 L CB -0.166 41.715 42.059 -0.297 0.000 1.169 45 L HN 0.027 nan 8.230 nan 0.000 0.452 46 V N 7.205 127.018 119.914 -0.168 0.000 2.432 46 V HA 0.248 4.368 4.120 0.000 0.000 0.271 46 V C 0.349 176.313 176.094 -0.216 0.000 1.046 46 V CA -0.457 61.720 62.300 -0.205 0.000 0.945 46 V CB 0.971 32.670 31.823 -0.206 0.000 0.992 46 V HN 0.556 nan 8.190 nan 0.000 0.471 47 L N 6.563 127.634 121.223 -0.253 0.000 2.262 47 L HA 0.523 4.863 4.340 0.000 0.000 0.288 47 L C -0.227 176.450 176.870 -0.322 0.000 1.035 47 L CA -0.249 54.427 54.840 -0.272 0.000 0.820 47 L CB 1.260 43.145 42.059 -0.289 0.000 1.204 47 L HN 0.523 nan 8.230 nan 0.000 0.424 48 I N 2.772 123.169 120.570 -0.287 0.000 2.276 48 I HA 0.056 4.227 4.170 0.000 0.000 0.290 48 I C 0.725 176.710 176.117 -0.219 0.000 1.109 48 I CA 0.069 61.187 61.300 -0.305 0.000 1.229 48 I CB 1.105 38.868 38.000 -0.395 0.000 1.452 48 I HN 0.543 nan 8.210 nan 0.000 0.497 49 S N 5.738 121.274 115.700 -0.273 0.000 2.465 49 S HA 0.223 4.693 4.470 0.000 0.000 0.280 49 S C -0.049 174.558 174.600 0.011 0.000 1.232 49 S CA -0.573 57.547 58.200 -0.135 0.000 1.066 49 S CB 0.324 63.406 63.200 -0.197 0.000 0.929 49 S HN 0.319 nan 8.310 nan 0.000 0.494 50 V N 8.043 127.998 119.914 0.069 0.000 2.405 50 V HA 0.227 4.347 4.120 0.000 0.000 0.264 50 V C 0.611 176.795 176.094 0.150 0.000 1.048 50 V CA -0.424 61.942 62.300 0.111 0.000 0.966 50 V CB 0.142 32.032 31.823 0.112 0.000 1.015 50 V HN 0.793 nan 8.190 nan 0.000 0.477 51 L N 5.076 126.394 121.223 0.159 0.000 2.473 51 L HA 0.307 4.647 4.340 0.000 0.000 0.268 51 L C 1.518 178.461 176.870 0.121 0.000 1.215 51 L CA 0.025 54.961 54.840 0.159 0.000 0.823 51 L CB 0.472 42.606 42.059 0.126 0.000 1.099 51 L HN 0.594 nan 8.230 nan 0.000 0.483 52 R N 0.893 121.464 120.500 0.118 0.000 2.146 52 R HA 0.049 4.389 4.340 0.000 0.000 0.206 52 R C 2.097 178.578 176.300 0.302 0.000 1.049 52 R CA 0.755 56.936 56.100 0.136 0.000 1.029 52 R CB -0.374 29.951 30.300 0.042 0.000 0.949 52 R HN 0.937 nan 8.270 nan 0.000 0.471 53 G N 0.713 109.667 108.800 0.255 0.000 2.547 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 53 G C 1.305 176.344 174.900 0.232 0.000 1.140 53 G CA 1.388 46.648 45.100 0.268 0.000 0.760 53 G HN 0.262 nan 8.290 nan 0.000 0.583 54 S N 1.049 116.890 115.700 0.235 0.000 2.465 54 S HA -0.139 4.331 4.470 0.000 0.000 0.241 54 S C 1.841 176.543 174.600 0.170 0.000 1.000 54 S CA 1.357 59.690 58.200 0.222 0.000 0.964 54 S CB -0.491 62.834 63.200 0.209 0.000 0.763 54 S HN 0.684 nan 8.310 nan 0.000 0.512 55 F N 1.497 121.510 119.950 0.105 0.000 2.087 55 F HA -0.203 4.324 4.527 0.001 0.000 0.299 55 F C 2.185 178.002 175.800 0.028 0.000 1.100 55 F CA 1.545 59.596 58.000 0.086 0.000 1.226 55 F CB -0.589 38.424 39.000 0.022 0.000 0.983 55 F HN 0.145 nan 8.300 nan 0.000 0.479 56 M N -0.595 118.259 119.600 -1.244 0.000 2.123 56 M HA -0.077 4.403 4.480 0.000 0.000 0.263 56 M C 2.209 178.233 176.300 -0.461 0.000 1.069 56 M CA 1.648 56.320 55.300 -1.048 0.000 1.133 56 M CB -0.459 31.320 32.600 -1.369 0.000 1.356 56 M HN 0.334 nan 8.290 nan 0.000 0.415 57 F N 1.008 120.706 119.950 -0.420 0.000 2.095 57 F HA -0.211 4.316 4.527 0.000 0.000 0.298 57 F C 2.118 177.912 175.800 -0.010 0.000 1.104 57 F CA 2.171 60.164 58.000 -0.012 0.000 1.232 57 F CB -1.236 37.814 39.000 0.083 0.000 0.987 57 F HN 0.147 nan 8.300 nan 0.000 0.475 58 T N 0.941 115.410 114.554 -0.142 0.000 2.759 58 T HA -0.159 4.192 4.350 0.000 0.000 0.269 58 T C 2.263 176.892 174.700 -0.117 0.000 1.042 58 T CA 1.552 63.515 62.100 -0.229 0.000 1.140 58 T CB -0.944 67.884 68.868 -0.066 0.000 0.864 58 T HN 0.360 nan 8.240 nan 0.000 0.455 59 A N 2.030 124.823 122.820 -0.045 0.000 1.902 59 A HA -0.140 4.180 4.320 0.000 0.000 0.217 59 A C 2.114 179.692 177.584 -0.010 0.000 1.181 59 A CA 1.689 53.719 52.037 -0.011 0.000 0.623 59 A CB -0.547 18.446 19.000 -0.011 0.000 0.818 59 A HN 0.346 nan 8.150 nan 0.000 0.443 60 D N -0.718 119.695 120.400 0.021 0.000 2.194 60 D HA -0.051 4.589 4.640 0.000 0.000 0.204 60 D C 1.826 178.149 176.300 0.039 0.000 0.964 60 D CA 0.902 54.947 54.000 0.075 0.000 0.846 60 D CB -0.278 40.644 40.800 0.203 0.000 0.962 60 D HN 0.356 nan 8.370 nan 0.000 0.490 61 L N 1.252 122.456 121.223 -0.032 0.000 2.023 61 L HA -0.116 4.224 4.340 0.000 0.000 0.205 61 L C 2.497 179.303 176.870 -0.107 0.000 1.073 61 L CA 1.616 56.391 54.840 -0.108 0.000 0.745 61 L CB -0.812 41.020 42.059 -0.378 0.000 0.900 61 L HN 0.265 nan 8.230 nan 0.000 0.435 62 C N -0.624 118.597 119.300 -0.131 0.000 2.411 62 C HA -0.127 4.333 4.460 0.000 0.000 0.279 62 C C 2.641 177.589 174.990 -0.069 0.000 1.288 62 C CA 0.843 59.795 59.018 -0.109 0.000 1.764 62 C CB -1.582 26.094 27.740 -0.106 0.000 1.974 62 C HN 0.541 nan 8.230 nan 0.000 0.498 63 R N 1.204 121.675 120.500 -0.048 0.000 2.090 63 R HA 0.055 4.396 4.340 0.000 0.000 0.228 63 R C 2.663 178.932 176.300 -0.051 0.000 1.110 63 R CA 1.429 57.504 56.100 -0.042 0.000 0.973 63 R CB -0.423 29.863 30.300 -0.024 0.000 0.869 63 R HN 0.667 nan 8.270 nan 0.000 0.440 64 A N 1.173 123.980 122.820 -0.022 0.000 1.898 64 A HA -0.110 4.210 4.320 0.000 0.000 0.216 64 A C 2.135 179.750 177.584 0.051 0.000 1.181 64 A CA 1.005 53.046 52.037 0.007 0.000 0.620 64 A CB -0.508 18.547 19.000 0.092 0.000 0.819 64 A HN 0.167 nan 8.150 nan 0.000 0.442 65 L N -0.838 120.418 121.223 0.054 0.000 2.042 65 L HA -0.263 4.078 4.340 0.000 0.000 0.210 65 L C 2.824 179.712 176.870 0.030 0.000 1.076 65 L CA 1.497 56.381 54.840 0.074 0.000 0.749 65 L CB -0.658 41.376 42.059 -0.041 0.000 0.893 65 L HN 0.665 nan 8.230 nan 0.000 0.432 66 C N 0.322 119.598 119.300 -0.039 0.000 2.413 66 C HA -0.188 4.272 4.460 0.000 0.000 0.277 66 C C 2.382 177.308 174.990 -0.107 0.000 1.265 66 C CA 1.105 60.086 59.018 -0.062 0.000 1.752 66 C CB -0.830 26.870 27.740 -0.067 0.000 1.998 66 C HN 0.524 nan 8.230 nan 0.000 0.489 67 D N -0.135 120.141 120.400 -0.207 0.000 2.178 67 D HA -0.077 4.564 4.640 0.000 0.000 0.201 67 D C 1.254 177.260 176.300 -0.490 0.000 0.980 67 D CA 1.334 55.092 54.000 -0.405 0.000 0.842 67 D CB -0.387 40.027 40.800 -0.644 0.000 0.948 67 D HN 0.596 nan 8.370 nan 0.000 0.472 68 F N 0.376 120.310 119.950 -0.026 0.000 2.660 68 F HA 0.229 4.757 4.527 0.000 0.000 0.297 68 F C 0.446 176.231 175.800 -0.025 0.000 1.132 68 F CA -0.353 57.633 58.000 -0.022 0.000 1.372 68 F CB -0.487 38.499 39.000 -0.024 0.000 1.003 68 F HN -0.170 nan 8.300 nan 0.000 0.524 69 N N 0.188 118.918 118.700 0.049 0.000 2.721 69 N HA -0.168 4.573 4.740 0.000 0.000 0.249 69 N C -0.785 174.742 175.510 0.028 0.000 1.072 69 N CA 0.024 53.091 53.050 0.028 0.000 0.710 69 N CB -1.353 37.154 38.487 0.035 0.000 0.993 69 N HN 0.046 nan 8.380 nan 0.000 0.547 70 V N 1.838 121.765 119.914 0.022 0.000 2.385 70 V HA 0.271 4.391 4.120 0.000 0.000 0.269 70 V C -1.421 174.641 176.094 -0.054 0.000 1.043 70 V CA -1.118 61.172 62.300 -0.017 0.000 0.906 70 V CB 1.233 33.032 31.823 -0.040 0.000 0.995 70 V HN 0.040 nan 8.190 nan 0.000 0.467 71 P HA 0.258 nan 4.420 nan 0.000 0.276 71 P C -0.573 176.660 177.300 -0.112 0.000 1.253 71 P CA 0.142 63.194 63.100 -0.079 0.000 0.766 71 P CB 1.437 33.103 31.700 -0.058 0.000 0.845 72 V N 1.710 121.546 119.914 -0.130 0.000 3.019 72 V HA 0.736 4.857 4.120 0.000 0.000 0.317 72 V C -0.257 175.738 176.094 -0.164 0.000 1.094 72 V CA -1.258 60.947 62.300 -0.158 0.000 1.000 72 V CB 2.449 34.173 31.823 -0.164 0.000 1.060 72 V HN 0.551 nan 8.190 nan 0.000 0.443 73 R N 3.011 123.401 120.500 -0.184 0.000 2.502 73 R HA 0.607 4.947 4.340 0.000 0.000 0.300 73 R C -1.218 174.952 176.300 -0.218 0.000 0.984 73 R CA -0.747 55.247 56.100 -0.177 0.000 0.882 73 R CB 1.770 31.966 30.300 -0.174 0.000 1.180 73 R HN 0.853 nan 8.270 nan 0.000 0.444 74 M N 3.370 122.836 119.600 -0.224 0.000 2.144 74 M HA 0.361 4.841 4.480 0.000 0.000 0.356 74 M C -0.579 175.444 176.300 -0.461 0.000 1.217 74 M CA -0.170 54.892 55.300 -0.396 0.000 1.087 74 M CB 1.253 33.624 32.600 -0.381 0.000 1.609 74 M HN 0.442 nan 8.290 nan 0.000 0.467 75 E N 3.389 123.240 120.200 -0.582 0.000 2.191 75 E HA 0.524 4.874 4.350 0.000 0.000 0.263 75 E C -1.518 174.742 176.600 -0.567 0.000 0.881 75 E CA -0.300 55.849 56.400 -0.418 0.000 0.757 75 E CB 2.029 31.563 29.700 -0.277 0.000 1.147 75 E HN 0.438 nan 8.360 nan 0.000 0.414 76 F N 3.075 122.990 119.950 -0.058 0.000 2.436 76 F HA 0.489 5.017 4.527 0.000 0.000 0.340 76 F C 0.715 176.510 175.800 -0.009 0.000 1.113 76 F CA -0.992 56.992 58.000 -0.028 0.000 1.022 76 F CB 0.988 39.975 39.000 -0.023 0.000 1.128 76 F HN 0.303 nan 8.300 nan 0.000 0.466 77 I N 0.487 121.143 120.570 0.143 0.000 2.689 77 I HA 0.753 4.923 4.170 0.000 0.000 0.299 77 I C -1.380 174.809 176.117 0.121 0.000 1.059 77 I CA -0.716 60.660 61.300 0.126 0.000 1.055 77 I CB 2.048 40.133 38.000 0.141 0.000 1.243 77 I HN 0.614 nan 8.210 nan 0.000 0.425 78 C N 6.657 126.012 119.300 0.092 0.000 2.364 78 C HA 0.821 5.282 4.460 0.000 0.000 0.324 78 C C -0.064 174.950 174.990 0.039 0.000 1.234 78 C CA -0.236 58.819 59.018 0.061 0.000 1.417 78 C CB 0.398 28.159 27.740 0.036 0.000 2.101 78 C HN 0.791 nan 8.230 nan 0.000 0.466 79 V N 3.792 123.724 119.914 0.031 0.000 2.994 79 V HA 0.954 5.074 4.120 0.000 0.000 0.318 79 V C -0.202 175.861 176.094 -0.053 0.000 1.085 79 V CA -0.210 62.085 62.300 -0.009 0.000 0.998 79 V CB 1.743 33.578 31.823 0.019 0.000 1.063 79 V HN 0.953 nan 8.190 nan 0.000 0.447 80 S N 1.027 116.650 115.700 -0.128 0.000 2.540 80 S HA 0.540 5.011 4.470 0.000 0.000 0.275 80 S C -0.388 174.069 174.600 -0.238 0.000 1.123 80 S CA -0.072 58.036 58.200 -0.152 0.000 0.907 80 S CB 1.856 64.964 63.200 -0.153 0.000 1.081 80 S HN 1.665 nan 8.310 nan 0.000 0.476 81 S N 2.979 118.590 115.700 -0.149 0.000 2.549 81 S HA 0.235 4.705 4.470 0.000 0.000 0.283 81 S C 0.401 174.919 174.600 -0.138 0.000 1.320 81 S CA -0.001 58.129 58.200 -0.117 0.000 1.058 81 S CB 0.030 63.210 63.200 -0.034 0.000 0.882 81 S HN 0.754 nan 8.310 nan 0.000 0.498 82 Y N 3.712 123.987 120.300 -0.042 0.000 2.544 82 Y HA 0.288 4.839 4.550 0.000 0.000 0.286 82 Y C 1.531 177.417 175.900 -0.023 0.000 1.141 82 Y CA 0.617 58.695 58.100 -0.037 0.000 1.299 82 Y CB 0.162 38.592 38.460 -0.051 0.000 1.030 82 Y HN 1.041 nan 8.280 nan 0.000 0.543 83 G N -0.185 108.684 108.800 0.116 0.000 2.428 83 G HA2 0.173 4.133 3.960 0.000 0.000 0.681 83 G HA3 0.173 4.133 3.960 0.000 0.000 0.681 83 G C -1.040 173.895 174.900 0.058 0.000 1.340 83 G CA -0.738 44.405 45.100 0.071 0.000 0.915 83 G HN 0.188 nan 8.290 nan 0.000 0.645 84 E N -0.304 119.920 120.200 0.039 0.000 2.366 84 E HA 0.593 4.944 4.350 0.000 0.000 0.266 84 E C 1.712 178.329 176.600 0.029 0.000 1.015 84 E CA 0.992 57.411 56.400 0.033 0.000 0.906 84 E CB 0.507 30.223 29.700 0.026 0.000 0.979 84 E HN 2.671 nan 8.360 nan 0.000 0.443 85 G N -0.359 108.458 108.800 0.028 0.000 2.273 85 G HA2 0.047 4.007 3.960 0.000 0.000 0.280 85 G HA3 0.047 4.007 3.960 0.000 0.000 0.280 85 G C 0.960 175.869 174.900 0.015 0.000 1.047 85 G CA 0.978 46.091 45.100 0.021 0.000 0.869 85 G HN 1.932 nan 8.290 nan 0.000 0.502 86 L N -2.175 119.060 121.223 0.019 0.000 2.500 86 L HA 0.699 5.039 4.340 0.000 0.000 0.219 86 L C 2.364 179.219 176.870 -0.026 0.000 1.057 86 L CA 2.289 57.129 54.840 -0.000 0.000 0.854 86 L CB -0.383 41.690 42.059 0.022 0.000 1.078 86 L HN 0.759 nan 8.230 nan 0.000 0.480 87 T N -3.466 111.087 114.554 -0.001 0.000 3.138 87 T HA 0.368 4.719 4.350 0.000 0.000 0.245 87 T C 1.854 176.560 174.700 0.010 0.000 0.982 87 T CA 2.767 64.859 62.100 -0.013 0.000 1.134 87 T CB 0.300 69.170 68.868 0.002 0.000 1.032 87 T HN 2.084 nan 8.240 nan 0.000 0.442 88 S N 0.454 116.169 115.700 0.024 0.000 1.539 88 S HA -0.290 4.180 4.470 0.000 0.000 0.239 88 S C 1.700 176.329 174.600 0.049 0.000 0.755 88 S CA 2.320 60.540 58.200 0.034 0.000 1.322 88 S CB -2.543 60.675 63.200 0.029 0.000 1.628 88 S HN 0.945 nan 8.310 nan 0.000 0.515 89 S N 1.692 117.426 115.700 0.057 0.000 2.584 89 S HA 0.336 4.807 4.470 0.000 0.000 0.240 89 S C 2.020 176.694 174.600 0.123 0.000 0.975 89 S CA 1.646 59.904 58.200 0.097 0.000 0.949 89 S CB -1.264 62.001 63.200 0.107 0.000 0.761 89 S HN 2.558 nan 8.310 nan 0.000 0.536 90 G N 0.373 109.212 108.800 0.065 0.000 2.148 90 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 90 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 90 G C -0.148 174.676 174.900 -0.126 0.000 0.981 90 G CA 0.294 45.417 45.100 0.039 0.000 0.670 90 G HN 0.616 nan 8.290 nan 0.000 0.528 91 Q N -0.193 119.475 119.800 -0.221 0.000 2.315 91 Q HA 0.431 4.771 4.340 0.000 0.000 0.289 91 Q C 0.625 176.411 176.000 -0.356 0.000 1.044 91 Q CA 0.725 56.147 55.803 -0.636 0.000 0.920 91 Q CB 1.406 30.019 28.738 -0.207 0.000 1.214 91 Q HN 0.977 nan 8.270 nan 0.000 0.392 92 V N -0.360 119.200 119.914 -0.591 0.000 3.040 92 V HA 0.555 4.676 4.120 0.000 0.000 0.312 92 V C -0.559 175.298 176.094 -0.396 0.000 1.115 92 V CA -1.322 60.759 62.300 -0.365 0.000 0.998 92 V CB 2.073 33.763 31.823 -0.222 0.000 1.042 92 V HN 0.698 nan 8.190 nan 0.000 0.433 93 R N 2.822 122.912 120.500 -0.683 0.000 2.298 93 R HA 0.419 4.759 4.340 0.000 0.000 0.310 93 R C -0.627 175.567 176.300 -0.177 0.000 1.068 93 R CA -0.577 55.230 56.100 -0.487 0.000 0.957 93 R CB 0.919 30.875 30.300 -0.573 0.000 1.003 93 R HN 0.714 nan 8.270 nan 0.000 0.454 94 M N 6.218 125.788 119.600 -0.051 0.000 2.156 94 M HA 0.079 4.559 4.480 0.000 0.000 0.345 94 M C 1.017 177.315 176.300 -0.004 0.000 1.398 94 M CA 0.168 55.472 55.300 0.007 0.000 1.148 94 M CB 0.886 33.515 32.600 0.049 0.000 1.663 94 M HN 0.606 nan 8.290 nan 0.000 0.464 95 L N 2.966 124.185 121.223 -0.006 0.000 2.221 95 L HA 0.179 4.519 4.340 0.000 0.000 0.202 95 L C 0.302 177.181 176.870 0.015 0.000 1.074 95 L CA 0.505 55.341 54.840 -0.006 0.000 0.795 95 L CB 0.197 42.244 42.059 -0.019 0.000 0.960 95 L HN 0.500 nan 8.230 nan 0.000 0.458 96 L N -0.261 120.983 121.223 0.034 0.000 2.476 96 L HA 0.475 4.815 4.340 0.000 0.000 0.269 96 L C -1.136 175.779 176.870 0.074 0.000 0.965 96 L CA -0.260 54.608 54.840 0.046 0.000 0.845 96 L CB 1.567 43.652 42.059 0.043 0.000 1.259 96 L HN -0.167 nan 8.230 nan 0.000 0.403 97 D N 1.365 121.812 120.400 0.078 0.000 2.494 97 D HA 0.431 5.071 4.640 0.000 0.000 0.259 97 D C -0.531 175.822 176.300 0.089 0.000 1.109 97 D CA 0.061 54.131 54.000 0.116 0.000 1.040 97 D CB 1.980 42.848 40.800 0.113 0.000 1.175 97 D HN 0.661 nan 8.370 nan 0.000 0.584 98 T N -2.130 112.485 114.554 0.103 0.000 2.946 98 T HA 0.297 4.647 4.350 0.000 0.000 0.311 98 T C 1.214 175.915 174.700 0.002 0.000 1.063 98 T CA 0.305 62.419 62.100 0.025 0.000 1.139 98 T CB 0.763 69.644 68.868 0.021 0.000 0.994 98 T HN 0.503 nan 8.240 nan 0.000 0.547 99 R N 1.553 121.999 120.500 -0.090 0.000 2.119 99 R HA 0.123 4.463 4.340 0.000 0.000 0.222 99 R C 1.126 177.390 176.300 -0.059 0.000 1.088 99 R CA 1.298 57.314 56.100 -0.139 0.000 0.984 99 R CB -1.264 28.849 30.300 -0.311 0.000 0.884 99 R HN 0.972 nan 8.270 nan 0.000 0.447 100 H N -0.749 118.323 119.070 0.003 0.000 2.651 100 H HA 0.450 5.006 4.556 0.000 0.000 0.353 100 H C -0.031 175.308 175.328 0.019 0.000 1.178 100 H CA -0.575 55.476 56.048 0.005 0.000 1.224 100 H CB 1.892 31.641 29.762 -0.023 0.000 1.702 100 H HN 0.412 nan 8.280 nan 0.000 0.550 101 S N 1.319 117.125 115.700 0.176 0.000 2.565 101 S HA 0.070 4.540 4.470 0.000 0.000 0.276 101 S C 1.062 175.743 174.600 0.136 0.000 1.326 101 S CA -0.624 57.651 58.200 0.124 0.000 1.045 101 S CB 0.185 63.440 63.200 0.092 0.000 0.918 101 S HN 0.703 nan 8.310 nan 0.000 0.505 102 I N -0.924 119.710 120.570 0.108 0.000 3.860 102 I HA 0.350 4.520 4.170 0.000 0.000 0.319 102 I C 0.718 176.889 176.117 0.089 0.000 1.279 102 I CA -0.445 60.916 61.300 0.101 0.000 1.220 102 I CB -0.257 37.762 38.000 0.032 0.000 1.027 102 I HN 0.722 nan 8.210 nan 0.000 0.428 103 E N 2.655 122.885 120.200 0.050 0.000 2.493 103 E HA 0.173 4.523 4.350 0.000 0.000 0.255 103 E C 1.277 177.832 176.600 -0.074 0.000 0.999 103 E CA 1.059 57.447 56.400 -0.021 0.000 0.934 103 E CB 0.037 29.724 29.700 -0.020 0.000 0.940 103 E HN 0.604 nan 8.360 nan 0.000 0.473 104 G N 3.703 112.419 108.800 -0.139 0.000 2.176 104 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 104 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 104 G C -0.155 174.535 174.900 -0.350 0.000 0.979 104 G CA 0.426 45.386 45.100 -0.233 0.000 0.641 104 G HN 0.750 nan 8.290 nan 0.000 0.530 105 H N -0.212 118.772 119.070 -0.143 0.000 2.616 105 H HA 0.598 5.154 4.556 0.000 0.000 0.353 105 H C 0.098 175.302 175.328 -0.207 0.000 1.170 105 H CA -0.823 55.148 56.048 -0.129 0.000 1.212 105 H CB 0.854 30.588 29.762 -0.047 0.000 1.653 105 H HN 0.298 nan 8.280 nan 0.000 0.537 106 H N 1.785 120.973 119.070 0.196 0.000 2.668 106 H HA 0.211 4.767 4.556 0.001 0.000 0.303 106 H C -0.609 174.752 175.328 0.055 0.000 1.074 106 H CA -0.184 55.953 56.048 0.147 0.000 1.406 106 H CB 0.529 30.416 29.762 0.207 0.000 1.442 106 H HN 0.151 nan 8.280 nan 0.000 0.482 107 V N 4.921 124.899 119.914 0.107 0.000 2.680 107 V HA 0.232 4.352 4.120 0.000 0.000 0.309 107 V C -0.330 175.782 176.094 0.030 0.000 1.052 107 V CA -0.885 61.413 62.300 -0.002 0.000 0.908 107 V CB 2.456 34.236 31.823 -0.072 0.000 1.001 107 V HN 0.395 nan 8.190 nan 0.000 0.431 108 L N 4.898 126.095 121.223 -0.043 0.000 2.404 108 L HA 0.617 4.957 4.340 0.000 0.000 0.272 108 L C -0.531 176.314 176.870 -0.041 0.000 0.980 108 L CA 0.025 54.867 54.840 0.004 0.000 0.836 108 L CB 1.354 43.371 42.059 -0.070 0.000 1.238 108 L HN 0.542 nan 8.230 nan 0.000 0.408 109 I N 4.996 125.588 120.570 0.036 0.000 2.474 109 I HA 0.309 4.479 4.170 0.000 0.000 0.287 109 I C -0.397 175.756 176.117 0.060 0.000 1.048 109 I CA -0.557 60.753 61.300 0.016 0.000 1.383 109 I CB 1.272 39.331 38.000 0.098 0.000 1.412 109 I HN 0.221 nan 8.210 nan 0.000 0.531 110 V N 6.155 126.076 119.914 0.012 0.000 2.350 110 V HA 0.390 4.511 4.120 0.000 0.000 0.285 110 V C -0.050 176.127 176.094 0.139 0.000 1.014 110 V CA -0.555 61.769 62.300 0.040 0.000 0.831 110 V CB 1.299 33.043 31.823 -0.132 0.000 1.000 110 V HN 0.628 nan 8.190 nan 0.000 0.433 111 E N 2.598 122.947 120.200 0.249 0.000 2.277 111 E HA 0.316 4.666 4.350 0.000 0.000 0.266 111 E C -0.109 176.673 176.600 0.304 0.000 0.901 111 E CA -0.435 56.102 56.400 0.228 0.000 0.782 111 E CB 2.468 32.260 29.700 0.154 0.000 1.228 111 E HN 0.794 nan 8.360 nan 0.000 0.424 112 D N 1.449 121.976 120.400 0.212 0.000 2.249 112 D HA 0.048 4.688 4.640 0.000 0.000 0.205 112 D C 0.942 177.247 176.300 0.009 0.000 0.962 112 D CA 0.441 54.513 54.000 0.120 0.000 0.860 112 D CB 1.069 41.942 40.800 0.120 0.000 0.955 112 D HN 0.300 nan 8.370 nan 0.000 0.505 113 I N -0.066 120.531 120.570 0.045 0.000 2.710 113 I HA 0.254 4.424 4.170 0.000 0.000 0.290 113 I C -2.054 174.087 176.117 0.041 0.000 1.318 113 I CA -1.018 60.294 61.300 0.020 0.000 1.045 113 I CB 2.432 40.429 38.000 -0.006 0.000 1.307 113 I HN -0.194 nan 8.210 nan 0.000 0.424 114 V N 7.154 127.098 119.914 0.050 0.000 2.417 114 V HA 0.527 4.648 4.120 0.000 0.000 0.291 114 V C -0.838 175.291 176.094 0.058 0.000 1.024 114 V CA 0.290 62.623 62.300 0.056 0.000 0.861 114 V CB 1.649 33.544 31.823 0.121 0.000 0.985 114 V HN 0.952 nan 8.190 nan 0.000 0.436 115 D N 3.116 123.545 120.400 0.048 0.000 3.041 115 D HA 0.078 4.718 4.640 0.000 0.000 0.201 115 D C 1.763 178.097 176.300 0.058 0.000 1.432 115 D CA 1.336 55.368 54.000 0.055 0.000 1.469 115 D CB 0.606 41.440 40.800 0.056 0.000 1.051 115 D HN 0.592 nan 8.370 nan 0.000 0.203 116 T N -1.129 113.456 114.554 0.051 0.000 2.962 116 T HA 0.226 4.576 4.350 0.000 0.000 0.270 116 T C 1.513 176.236 174.700 0.039 0.000 1.088 116 T CA 2.235 64.365 62.100 0.050 0.000 1.127 116 T CB -0.278 68.620 68.868 0.049 0.000 0.883 116 T HN 0.771 nan 8.240 nan 0.000 0.493 117 A N 0.316 123.135 122.820 -0.001 0.000 3.413 117 A HA -0.195 4.126 4.320 0.000 0.000 0.268 117 A C 1.572 179.095 177.584 -0.101 0.000 1.128 117 A CA 1.312 53.286 52.037 -0.104 0.000 1.062 117 A CB -2.626 16.347 19.000 -0.046 0.000 1.121 117 A HN 0.591 nan 8.150 nan 0.000 0.895 118 L N -1.257 119.960 121.223 -0.010 0.000 2.013 118 L HA -0.232 4.108 4.340 0.000 0.000 0.212 118 L C 2.729 179.628 176.870 0.048 0.000 1.073 118 L CA 2.393 57.252 54.840 0.032 0.000 0.753 118 L CB -0.820 41.266 42.059 0.046 0.000 0.890 118 L HN 0.615 nan 8.230 nan 0.000 0.432 119 T N -0.273 114.295 114.554 0.023 0.000 2.770 119 T HA -0.123 4.227 4.350 0.000 0.000 0.263 119 T C 1.811 176.549 174.700 0.063 0.000 1.039 119 T CA 0.859 62.998 62.100 0.066 0.000 1.142 119 T CB -0.239 68.653 68.868 0.040 0.000 0.868 119 T HN 0.070 nan 8.240 nan 0.000 0.435 120 L N 2.380 123.546 121.223 -0.095 0.000 2.079 120 L HA -0.038 4.303 4.340 0.000 0.000 0.210 120 L C 2.035 178.723 176.870 -0.303 0.000 1.081 120 L CA 1.674 56.373 54.840 -0.236 0.000 0.752 120 L CB -0.994 40.753 42.059 -0.520 0.000 0.896 120 L HN 0.206 nan 8.230 nan 0.000 0.433 121 N N -1.684 116.818 118.700 -0.329 0.000 2.171 121 N HA -0.287 4.453 4.740 0.000 0.000 0.184 121 N C 2.025 177.478 175.510 -0.095 0.000 1.021 121 N CA 1.582 54.504 53.050 -0.213 0.000 0.854 121 N CB -0.461 37.990 38.487 -0.059 0.000 0.994 121 N HN 0.498 nan 8.380 nan 0.000 0.426 122 Y N 0.831 121.133 120.300 0.002 0.000 2.145 122 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 122 Y C 1.835 177.794 175.900 0.099 0.000 1.145 122 Y CA 1.582 59.748 58.100 0.110 0.000 1.148 122 Y CB -0.330 38.186 38.460 0.092 0.000 0.981 122 Y HN 0.096 nan 8.280 nan 0.000 0.507 123 L N -1.044 120.231 121.223 0.087 0.000 2.083 123 L HA -0.238 4.103 4.340 0.000 0.000 0.209 123 L C 2.328 179.265 176.870 0.112 0.000 1.083 123 L CA 1.784 56.669 54.840 0.075 0.000 0.752 123 L CB -0.868 41.350 42.059 0.266 0.000 0.899 123 L HN 0.330 nan 8.230 nan 0.000 0.433 124 Y N 0.062 120.380 120.300 0.030 0.000 2.145 124 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 124 Y C 2.883 178.847 175.900 0.106 0.000 1.145 124 Y CA 1.748 59.907 58.100 0.100 0.000 1.148 124 Y CB -0.103 38.392 38.460 0.059 0.000 0.981 124 Y HN 0.189 nan 8.280 nan 0.000 0.507 125 H N -0.610 118.589 119.070 0.216 0.000 2.423 125 H HA -0.180 4.377 4.556 0.000 0.000 0.297 125 H C 2.301 177.604 175.328 -0.042 0.000 1.075 125 H CA 1.686 57.797 56.048 0.105 0.000 1.342 125 H CB -0.507 29.269 29.762 0.023 0.000 1.395 125 H HN 0.470 nan 8.280 nan 0.000 0.530 126 M N -0.169 119.342 119.600 -0.148 0.000 2.077 126 M HA -0.191 4.289 4.480 0.000 0.000 0.261 126 M C 1.720 177.869 176.300 -0.251 0.000 1.070 126 M CA 1.687 56.792 55.300 -0.324 0.000 1.125 126 M CB -0.210 32.016 32.600 -0.623 0.000 1.339 126 M HN 0.127 nan 8.290 nan 0.000 0.409 127 Y N -0.938 119.327 120.300 -0.057 0.000 2.293 127 Y HA -0.234 4.316 4.550 0.001 0.000 0.291 127 Y C 2.091 177.935 175.900 -0.093 0.000 1.137 127 Y CA 1.286 59.344 58.100 -0.071 0.000 1.202 127 Y CB -0.400 38.009 38.460 -0.085 0.000 0.990 127 Y HN 0.257 nan 8.280 nan 0.000 0.537 128 F N 1.119 121.022 119.950 -0.079 0.000 2.161 128 F HA -0.264 4.263 4.527 0.000 0.000 0.300 128 F C 2.568 178.353 175.800 -0.025 0.000 1.089 128 F CA 1.968 59.913 58.000 -0.091 0.000 1.282 128 F CB -0.613 38.343 39.000 -0.074 0.000 1.010 128 F HN 0.066 nan 8.300 nan 0.000 0.485 129 T N -2.247 112.341 114.554 0.057 0.000 3.051 129 T HA -0.105 4.246 4.350 0.000 0.000 0.269 129 T C 1.698 176.360 174.700 -0.063 0.000 1.127 129 T CA 0.686 62.785 62.100 -0.001 0.000 1.107 129 T CB -0.528 68.352 68.868 0.020 0.000 0.898 129 T HN 0.311 nan 8.240 nan 0.000 0.517 130 R N 0.746 121.205 120.500 -0.069 0.000 2.320 130 R HA 0.376 4.716 4.340 0.000 0.000 0.211 130 R C 1.165 177.414 176.300 -0.085 0.000 0.931 130 R CA 0.319 56.393 56.100 -0.043 0.000 1.071 130 R CB -0.326 29.991 30.300 0.028 0.000 1.025 130 R HN 0.428 nan 8.270 nan 0.000 0.495 131 R N 0.877 121.269 120.500 -0.180 0.000 3.267 131 R HA -0.122 4.218 4.340 0.000 0.000 0.254 131 R C -2.529 173.653 176.300 -0.196 0.000 0.993 131 R CA 1.021 56.988 56.100 -0.223 0.000 0.670 131 R CB -3.113 27.098 30.300 -0.148 0.000 1.125 131 R HN 0.295 nan 8.270 nan 0.000 0.434 132 P HA 0.468 nan 4.420 nan 0.000 0.276 132 P C 0.987 178.154 177.300 -0.221 0.000 1.244 132 P CA 0.243 63.245 63.100 -0.163 0.000 0.801 132 P CB 1.312 32.943 31.700 -0.115 0.000 1.006 133 A N 1.796 124.442 122.820 -0.291 0.000 2.076 133 A HA -0.010 4.311 4.320 0.000 0.000 0.220 133 A C 0.923 178.335 177.584 -0.287 0.000 1.160 133 A CA 1.745 53.542 52.037 -0.399 0.000 0.653 133 A CB -0.887 17.630 19.000 -0.806 0.000 0.801 133 A HN 0.797 nan 8.150 nan 0.000 0.455 134 S N -3.024 112.573 115.700 -0.171 0.000 2.597 134 S HA 0.535 5.005 4.470 0.000 0.000 0.274 134 S C -1.458 173.209 174.600 0.111 0.000 1.132 134 S CA -0.592 57.649 58.200 0.068 0.000 0.835 134 S CB 0.827 64.198 63.200 0.284 0.000 1.092 134 S HN 1.134 nan 8.310 nan 0.000 0.457 135 L N 0.942 122.285 121.223 0.200 0.000 2.528 135 L HA 0.746 5.086 4.340 0.000 0.000 0.267 135 L C -1.129 175.947 176.870 0.344 0.000 0.961 135 L CA -0.052 54.898 54.840 0.182 0.000 0.866 135 L CB 1.518 43.596 42.059 0.032 0.000 1.248 135 L HN 0.962 nan 8.230 nan 0.000 0.404 136 K N 1.727 122.344 120.400 0.360 0.000 2.372 136 K HA 0.888 5.208 4.320 0.000 0.000 0.251 136 K C -1.030 175.817 176.600 0.412 0.000 1.055 136 K CA -0.765 55.780 56.287 0.431 0.000 0.879 136 K CB 2.397 35.177 32.500 0.466 0.000 1.384 136 K HN 0.650 nan 8.250 nan 0.000 0.465 137 T N -2.443 112.353 114.554 0.404 0.000 2.906 137 T HA 0.564 4.914 4.350 0.000 0.000 0.295 137 T C -1.228 173.712 174.700 0.400 0.000 1.061 137 T CA -0.829 61.499 62.100 0.380 0.000 1.000 137 T CB 1.628 70.770 68.868 0.456 0.000 1.103 137 T HN 0.290 nan 8.240 nan 0.000 0.486 138 V N 2.132 122.249 119.914 0.339 0.000 2.577 138 V HA 0.772 4.892 4.120 0.000 0.000 0.303 138 V C -1.464 174.872 176.094 0.405 0.000 1.042 138 V CA -0.482 62.042 62.300 0.374 0.000 0.872 138 V CB 1.479 33.446 31.823 0.241 0.000 0.998 138 V HN 1.018 nan 8.190 nan 0.000 0.423 139 V N 7.125 127.257 119.914 0.363 0.000 2.709 139 V HA 0.395 4.515 4.120 0.000 0.000 0.308 139 V C 0.640 176.744 176.094 0.017 0.000 1.062 139 V CA -0.330 62.127 62.300 0.261 0.000 0.901 139 V CB 1.644 33.577 31.823 0.184 0.000 1.003 139 V HN 0.920 nan 8.190 nan 0.000 0.425 140 L N 4.229 125.242 121.223 -0.349 0.000 2.005 140 L HA 0.192 4.532 4.340 0.000 0.000 0.207 140 L C 0.382 177.033 176.870 -0.365 0.000 1.072 140 L CA 2.085 56.486 54.840 -0.733 0.000 0.744 140 L CB 0.111 41.522 42.059 -1.080 0.000 0.895 140 L HN 0.524 nan 8.230 nan 0.000 0.433 141 L N -0.106 120.988 121.223 -0.215 0.000 2.346 141 L HA 0.407 4.747 4.340 0.000 0.000 0.276 141 L C -1.248 175.598 176.870 -0.039 0.000 1.006 141 L CA -0.739 54.026 54.840 -0.126 0.000 0.817 141 L CB 1.670 43.675 42.059 -0.091 0.000 1.272 141 L HN -0.049 nan 8.230 nan 0.000 0.421 142 D N 2.329 122.722 120.400 -0.012 0.000 2.492 142 D HA 0.204 4.844 4.640 0.000 0.000 0.248 142 D C -0.730 175.588 176.300 0.031 0.000 1.101 142 D CA -0.477 53.539 54.000 0.027 0.000 0.840 142 D CB 1.774 42.594 40.800 0.034 0.000 1.209 142 D HN 0.308 nan 8.370 nan 0.000 0.524 143 K N 3.771 124.195 120.400 0.040 0.000 2.265 143 K HA 0.240 4.561 4.320 0.000 0.000 0.242 143 K C 1.412 178.040 176.600 0.045 0.000 1.137 143 K CA -0.334 55.976 56.287 0.039 0.000 1.082 143 K CB 0.570 33.094 32.500 0.040 0.000 1.731 143 K HN 0.287 nan 8.250 nan 0.000 0.392 144 R N 0.667 121.190 120.500 0.039 0.000 2.154 144 R HA -0.228 4.112 4.340 0.000 0.000 0.248 144 R C 2.004 178.325 176.300 0.036 0.000 1.155 144 R CA 1.980 58.101 56.100 0.036 0.000 0.979 144 R CB -0.088 30.225 30.300 0.021 0.000 0.869 144 R HN 0.553 nan 8.270 nan 0.000 0.452 145 E N 0.477 120.697 120.200 0.033 0.000 2.481 145 E HA 0.037 4.387 4.350 0.000 0.000 0.195 145 E C 1.708 178.331 176.600 0.038 0.000 1.047 145 E CA 0.748 57.166 56.400 0.031 0.000 0.867 145 E CB -0.266 29.449 29.700 0.026 0.000 0.858 145 E HN 0.552 nan 8.360 nan 0.000 0.513 146 G N 0.544 109.371 108.800 0.046 0.000 2.985 146 G HA2 0.004 3.964 3.960 0.000 0.000 0.209 146 G HA3 0.004 3.964 3.960 0.000 0.000 0.209 146 G C 0.884 175.817 174.900 0.055 0.000 1.165 146 G CA -0.397 44.734 45.100 0.051 0.000 0.776 146 G HN 0.224 nan 8.290 nan 0.000 0.541 147 R N 0.244 120.780 120.500 0.060 0.000 2.537 147 R HA 0.062 4.402 4.340 0.000 0.000 0.281 147 R C 1.061 177.396 176.300 0.059 0.000 0.988 147 R CA 0.050 56.191 56.100 0.068 0.000 1.077 147 R CB 0.645 30.992 30.300 0.079 0.000 0.932 147 R HN 0.249 nan 8.270 nan 0.000 0.409 148 R N 1.425 121.962 120.500 0.061 0.000 2.335 148 R HA 0.168 4.509 4.340 0.000 0.000 0.210 148 R C -0.285 176.052 176.300 0.063 0.000 0.892 148 R CA 0.122 56.255 56.100 0.055 0.000 1.048 148 R CB 0.752 31.083 30.300 0.052 0.000 1.067 148 R HN 0.361 nan 8.270 nan 0.000 0.524 149 V N 0.785 120.745 119.914 0.077 0.000 3.012 149 V HA 0.595 4.715 4.120 0.000 0.000 0.307 149 V C -2.861 173.300 176.094 0.111 0.000 1.166 149 V CA -2.727 59.629 62.300 0.092 0.000 0.974 149 V CB 2.404 34.292 31.823 0.108 0.000 1.040 149 V HN 0.069 nan 8.190 nan 0.000 0.428 150 P HA 0.437 nan 4.420 nan 0.000 0.271 150 P C -1.598 175.794 177.300 0.153 0.000 1.216 150 P CA 0.300 63.453 63.100 0.087 0.000 0.771 150 P CB 0.134 31.859 31.700 0.041 0.000 0.864 151 F N 1.436 121.359 119.950 -0.045 0.000 2.639 151 F HA 0.383 4.910 4.527 0.001 0.000 0.320 151 F C -1.467 174.283 175.800 -0.083 0.000 1.128 151 F CA -0.178 57.771 58.000 -0.085 0.000 1.037 151 F CB 1.273 40.231 39.000 -0.069 0.000 1.288 151 F HN 0.125 nan 8.300 nan 0.000 0.463 152 S N 4.375 119.390 115.700 -1.141 0.000 2.519 152 S HA 0.859 5.329 4.470 0.000 0.000 0.309 152 S C -0.460 173.567 174.600 -0.955 0.000 1.100 152 S CA -0.536 57.214 58.200 -0.749 0.000 1.059 152 S CB 1.597 64.528 63.200 -0.448 0.000 1.008 152 S HN 0.891 nan 8.310 nan 0.000 0.478 153 A N 2.079 124.652 122.820 -0.412 0.000 2.327 153 A HA 0.447 4.767 4.320 0.000 0.000 0.283 153 A C 0.280 177.781 177.584 -0.138 0.000 1.127 153 A CA -0.553 51.420 52.037 -0.106 0.000 0.810 153 A CB 0.069 19.171 19.000 0.169 0.000 1.066 153 A HN 0.816 nan 8.150 nan 0.000 0.492 154 D N -0.470 119.868 120.400 -0.102 0.000 2.183 154 D HA 0.058 4.698 4.640 0.000 0.000 0.203 154 D C -0.649 175.340 176.300 -0.518 0.000 0.969 154 D CA 1.845 55.654 54.000 -0.318 0.000 0.842 154 D CB -0.044 40.560 40.800 -0.326 0.000 0.957 154 D HN 0.607 nan 8.370 nan 0.000 0.484 155 Y N -0.681 119.662 120.300 0.071 0.000 2.442 155 Y HA 0.556 5.107 4.550 0.000 0.000 0.344 155 Y C -0.610 175.338 175.900 0.079 0.000 0.976 155 Y CA -1.194 56.949 58.100 0.073 0.000 1.040 155 Y CB 1.962 40.483 38.460 0.102 0.000 1.228 155 Y HN -0.391 nan 8.280 nan 0.000 0.451 156 V N 3.107 123.124 119.914 0.172 0.000 2.760 156 V HA 0.245 4.365 4.120 0.000 0.000 0.309 156 V C 0.114 176.218 176.094 0.017 0.000 1.077 156 V CA -0.774 61.572 62.300 0.077 0.000 0.910 156 V CB 1.804 33.642 31.823 0.024 0.000 1.008 156 V HN 0.762 nan 8.190 nan 0.000 0.424 157 V N 2.296 122.160 119.914 -0.084 0.000 2.535 157 V HA 0.376 4.497 4.120 0.000 0.000 0.246 157 V C 0.797 176.750 176.094 -0.235 0.000 1.045 157 V CA 1.703 63.901 62.300 -0.170 0.000 1.058 157 V CB 0.411 32.050 31.823 -0.307 0.000 0.689 157 V HN 1.012 nan 8.190 nan 0.000 0.461 158 A N -0.301 122.372 122.820 -0.244 0.000 2.577 158 A HA 0.595 4.915 4.320 0.000 0.000 0.297 158 A C -1.142 176.394 177.584 -0.080 0.000 1.060 158 A CA -0.689 51.222 52.037 -0.210 0.000 0.697 158 A CB 1.039 19.725 19.000 -0.523 0.000 1.281 158 A HN 0.149 nan 8.150 nan 0.000 0.402 159 N N 0.898 119.600 118.700 0.004 0.000 2.509 159 N HA 0.736 5.476 4.740 0.000 0.000 0.287 159 N C -0.396 175.162 175.510 0.080 0.000 1.121 159 N CA 0.005 53.073 53.050 0.030 0.000 0.977 159 N CB 1.493 39.995 38.487 0.025 0.000 1.167 159 N HN 0.809 nan 8.380 nan 0.000 0.476 160 I N -2.334 118.275 120.570 0.066 0.000 2.894 160 I HA 0.646 4.816 4.170 0.000 0.000 0.302 160 I C -2.786 173.355 176.117 0.040 0.000 1.188 160 I CA -2.268 59.079 61.300 0.078 0.000 1.014 160 I CB 2.177 40.234 38.000 0.097 0.000 1.242 160 I HN 0.185 nan 8.210 nan 0.000 0.430 161 P HA 0.228 nan 4.420 nan 0.000 0.288 161 P C -0.677 176.636 177.300 0.022 0.000 1.291 161 P CA -0.276 62.833 63.100 0.016 0.000 0.766 161 P CB 0.273 31.973 31.700 0.001 0.000 1.242 162 N N -0.957 117.758 118.700 0.025 0.000 2.843 162 N HA 0.318 5.059 4.740 0.000 0.000 0.284 162 N C -0.274 175.266 175.510 0.050 0.000 1.274 162 N CA -0.115 52.958 53.050 0.039 0.000 1.045 162 N CB -0.684 37.828 38.487 0.042 0.000 1.370 162 N HN 0.348 nan 8.380 nan 0.000 0.525 163 A N 0.012 122.854 122.820 0.037 0.000 2.271 163 A HA 0.459 4.779 4.320 0.000 0.000 0.288 163 A C -0.571 177.062 177.584 0.081 0.000 1.094 163 A CA -0.488 51.580 52.037 0.051 0.000 0.828 163 A CB 0.282 19.289 19.000 0.012 0.000 1.091 163 A HN 0.356 nan 8.150 nan 0.000 0.493 164 F N 2.221 122.165 119.950 -0.010 0.000 2.371 164 F HA 0.462 4.989 4.527 0.001 0.000 0.363 164 F C 0.282 176.089 175.800 0.012 0.000 1.122 164 F CA -0.441 57.560 58.000 0.002 0.000 1.129 164 F CB 0.803 39.783 39.000 -0.034 0.000 1.173 164 F HN 0.483 nan 8.300 nan 0.000 0.489 165 V N 5.906 125.557 119.914 -0.438 0.000 2.716 165 V HA 0.737 4.857 4.120 0.000 0.000 0.304 165 V C -0.159 175.763 176.094 -0.288 0.000 1.053 165 V CA -0.815 61.341 62.300 -0.241 0.000 0.984 165 V CB 1.439 33.183 31.823 -0.131 0.000 1.021 165 V HN 0.699 nan 8.190 nan 0.000 0.467 166 I N -0.479 120.067 120.570 -0.039 0.000 3.095 166 I HA 1.035 5.205 4.170 0.000 0.000 0.310 166 I C 0.167 176.378 176.117 0.157 0.000 1.196 166 I CA -0.658 60.699 61.300 0.094 0.000 0.985 166 I CB 1.900 40.016 38.000 0.194 0.000 1.250 166 I HN 1.408 nan 8.210 nan 0.000 0.446 167 G N 1.078 110.017 108.800 0.232 0.000 2.662 167 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 167 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 167 G C -0.583 174.471 174.900 0.256 0.000 1.271 167 G CA -0.001 45.257 45.100 0.263 0.000 0.816 167 G HN 1.882 nan 8.290 nan 0.000 0.608 168 Y N -0.332 120.022 120.300 0.090 0.000 3.305 168 Y HA -0.082 4.468 4.550 0.000 0.000 0.212 168 Y C 2.062 177.945 175.900 -0.029 0.000 1.248 168 Y CA 3.342 61.451 58.100 0.014 0.000 1.359 168 Y CB -1.028 37.427 38.460 -0.008 0.000 1.407 168 Y HN 2.811 nan 8.280 nan 0.000 0.572 169 G N -1.231 107.522 108.800 -0.078 0.000 2.279 169 G HA2 -0.296 3.664 3.960 0.000 0.000 0.223 169 G HA3 -0.296 3.664 3.960 0.000 0.000 0.223 169 G C -0.135 174.850 174.900 0.142 0.000 1.015 169 G CA -0.156 44.928 45.100 -0.027 0.000 0.621 169 G HN 0.443 nan 8.290 nan 0.000 0.506 170 L N 3.111 124.412 121.223 0.130 0.000 2.331 170 L HA 0.547 4.887 4.340 0.000 0.000 0.278 170 L C 0.522 177.506 176.870 0.190 0.000 1.106 170 L CA -0.002 54.913 54.840 0.125 0.000 0.824 170 L CB 1.125 43.208 42.059 0.041 0.000 1.142 170 L HN 0.485 nan 8.230 nan 0.000 0.443 171 D N 1.359 121.890 120.400 0.220 0.000 2.497 171 D HA 0.310 4.950 4.640 0.000 0.000 0.243 171 D C -1.399 175.212 176.300 0.518 0.000 1.039 171 D CA -0.508 53.681 54.000 0.314 0.000 1.052 171 D CB 2.131 43.049 40.800 0.197 0.000 1.344 171 D HN 0.316 nan 8.370 nan 0.000 0.553 172 Y N 0.149 120.695 120.300 0.410 0.000 2.331 172 Y HA 0.275 4.826 4.550 0.000 0.000 0.326 172 Y C -0.705 175.294 175.900 0.165 0.000 1.020 172 Y CA -1.055 57.283 58.100 0.397 0.000 1.136 172 Y CB 0.973 39.726 38.460 0.487 0.000 1.157 172 Y HN 0.594 nan 8.280 nan 0.000 0.444 173 D N 4.708 124.770 120.400 -0.563 0.000 2.697 173 D HA -0.242 4.399 4.640 0.000 0.000 0.235 173 D C 0.250 176.384 176.300 -0.278 0.000 1.167 173 D CA 2.025 55.712 54.000 -0.522 0.000 0.656 173 D CB -0.914 39.386 40.800 -0.834 0.000 1.025 173 D HN 0.838 nan 8.370 nan 0.000 0.419 174 D N -0.983 119.336 120.400 -0.135 0.000 2.955 174 D HA -0.201 4.439 4.640 0.000 0.000 0.226 174 D C -0.432 175.789 176.300 -0.131 0.000 1.178 174 D CA 1.679 55.624 54.000 -0.092 0.000 0.808 174 D CB -0.864 39.876 40.800 -0.101 0.000 1.099 174 D HN 0.509 nan 8.370 nan 0.000 0.421 175 T N -1.366 113.080 114.554 -0.181 0.000 2.940 175 T HA 0.468 4.818 4.350 0.000 0.000 0.288 175 T C 0.636 175.186 174.700 -0.251 0.000 1.033 175 T CA -0.246 61.611 62.100 -0.405 0.000 1.033 175 T CB 1.375 69.765 68.868 -0.797 0.000 1.079 175 T HN 0.157 nan 8.240 nan 0.000 0.496 176 Y N -1.389 118.903 120.300 -0.013 0.000 4.929 176 Y HA -0.293 4.257 4.550 0.000 0.000 0.253 176 Y C 1.892 177.853 175.900 0.100 0.000 0.946 176 Y CA 0.250 58.363 58.100 0.022 0.000 1.905 176 Y CB -1.772 36.717 38.460 0.049 0.000 1.400 176 Y HN 0.539 nan 8.280 nan 0.000 0.531 177 R N 1.276 121.897 120.500 0.202 0.000 2.127 177 R HA -0.165 4.176 4.340 0.000 0.000 0.238 177 R C 1.955 178.378 176.300 0.205 0.000 1.134 177 R CA 1.590 57.822 56.100 0.219 0.000 0.975 177 R CB -0.269 30.178 30.300 0.244 0.000 0.865 177 R HN 0.633 nan 8.270 nan 0.000 0.447 178 E N 1.475 121.783 120.200 0.179 0.000 2.482 178 E HA -0.069 4.281 4.350 0.000 0.000 0.196 178 E C 0.371 177.071 176.600 0.167 0.000 1.047 178 E CA 0.237 56.731 56.400 0.157 0.000 0.869 178 E CB -0.190 29.578 29.700 0.114 0.000 0.836 178 E HN 0.295 nan 8.360 nan 0.000 0.520 179 L N 1.611 122.972 121.223 0.230 0.000 2.485 179 L HA 0.107 4.448 4.340 0.000 0.000 0.275 179 L C 1.867 178.903 176.870 0.277 0.000 1.207 179 L CA -0.126 54.893 54.840 0.297 0.000 0.855 179 L CB 0.448 42.770 42.059 0.439 0.000 1.114 179 L HN -0.073 nan 8.230 nan 0.000 0.485 180 R N 0.722 121.390 120.500 0.280 0.000 2.189 180 R HA 0.009 4.350 4.340 0.000 0.000 0.218 180 R C -0.233 176.243 176.300 0.294 0.000 1.074 180 R CA 0.549 56.812 56.100 0.270 0.000 0.991 180 R CB -0.001 30.427 30.300 0.213 0.000 0.883 180 R HN 0.679 nan 8.270 nan 0.000 0.457 181 D N -0.084 120.482 120.400 0.278 0.000 2.340 181 D HA 0.312 4.952 4.640 0.000 0.000 0.243 181 D C -0.281 176.117 176.300 0.163 0.000 0.988 181 D CA -0.558 53.542 54.000 0.167 0.000 0.959 181 D CB 1.943 42.782 40.800 0.065 0.000 1.226 181 D HN -0.117 nan 8.370 nan 0.000 0.509 182 I N 1.336 121.973 120.570 0.111 0.000 2.321 182 I HA 0.227 4.398 4.170 0.000 0.000 0.291 182 I C 0.260 176.386 176.117 0.015 0.000 0.998 182 I CA -0.637 60.736 61.300 0.121 0.000 1.227 182 I CB 1.331 39.458 38.000 0.211 0.000 1.368 182 I HN 0.108 nan 8.210 nan 0.000 0.466 183 V N 4.583 124.492 119.914 -0.009 0.000 3.141 183 V HA 0.625 4.746 4.120 0.000 0.000 0.312 183 V C -0.577 175.484 176.094 -0.055 0.000 1.157 183 V CA -0.741 61.500 62.300 -0.098 0.000 1.041 183 V CB 2.127 33.831 31.823 -0.198 0.000 1.071 183 V HN 0.307 nan 8.190 nan 0.000 0.441 184 V N 2.600 122.466 119.914 -0.080 0.000 2.394 184 V HA 0.394 4.514 4.120 0.000 0.000 0.282 184 V C 0.063 176.162 176.094 0.007 0.000 1.031 184 V CA -0.443 61.838 62.300 -0.032 0.000 0.881 184 V CB 1.183 32.976 31.823 -0.050 0.000 0.982 184 V HN 0.847 nan 8.190 nan 0.000 0.451 185 L N 6.447 127.724 121.223 0.090 0.000 2.462 185 L HA 0.267 4.607 4.340 0.000 0.000 0.272 185 L C 0.766 177.661 176.870 0.042 0.000 1.166 185 L CA 0.515 55.416 54.840 0.102 0.000 0.880 185 L CB 0.126 42.308 42.059 0.204 0.000 1.142 185 L HN 0.567 nan 8.230 nan 0.000 0.473 186 R N 6.117 126.635 120.500 0.030 0.000 2.570 186 R HA 0.070 4.411 4.340 0.000 0.000 0.277 186 R C -1.564 174.732 176.300 -0.006 0.000 1.039 186 R CA -1.025 55.080 56.100 0.008 0.000 1.065 186 R CB 0.379 30.692 30.300 0.021 0.000 0.964 186 R HN 0.554 nan 8.270 nan 0.000 0.428 187 P HA -0.115 nan 4.420 nan 0.000 0.221 187 P C 1.042 178.330 177.300 -0.019 0.000 1.150 187 P CA 1.384 64.465 63.100 -0.032 0.000 0.800 187 P CB 0.267 31.953 31.700 -0.023 0.000 0.787 188 E N -0.187 120.013 120.200 0.001 0.000 2.110 188 E HA -0.156 4.194 4.350 0.000 0.000 0.193 188 E C 2.023 178.644 176.600 0.034 0.000 0.988 188 E CA 1.692 58.102 56.400 0.016 0.000 0.804 188 E CB -1.674 28.039 29.700 0.022 0.000 0.745 188 E HN 0.045 nan 8.360 nan 0.000 0.458 189 V N -0.234 119.709 119.914 0.047 0.000 2.255 189 V HA -0.075 4.045 4.120 0.000 0.000 0.243 189 V C 2.811 178.941 176.094 0.059 0.000 1.038 189 V CA 2.070 64.425 62.300 0.091 0.000 1.008 189 V CB -1.072 30.843 31.823 0.153 0.000 0.645 189 V HN 0.807 nan 8.190 nan 0.000 0.449 190 Y N -0.300 119.968 120.300 -0.054 0.000 2.619 190 Y HA 0.574 5.124 4.550 0.000 0.000 0.308 190 Y C 1.293 177.152 175.900 -0.068 0.000 1.192 190 Y CA 0.278 58.275 58.100 -0.172 0.000 1.319 190 Y CB -1.180 36.966 38.460 -0.523 0.000 1.030 190 Y HN 0.393 nan 8.280 nan 0.000 0.517 191 A N 0.000 122.812 122.820 -0.014 0.000 2.254 191 A HA 0.000 4.320 4.320 0.000 0.000 0.244 191 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 191 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486