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 3dt9_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSLVQLMHQ DATA SEQUENCE SEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.563 176.600 -0.061 0.000 1.382 5 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 5 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 6 N N 2.404 121.060 118.700 -0.073 0.000 2.405 6 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 6 N C -1.551 173.863 175.510 -0.160 0.000 1.152 6 N CA -1.462 51.515 53.050 -0.122 0.000 0.948 6 N CB 0.820 39.249 38.487 -0.098 0.000 1.111 6 N HN 0.170 nan 8.380 nan 0.000 0.485 7 P HA -0.143 nan 4.420 nan 0.000 0.220 7 P C 0.776 177.922 177.300 -0.255 0.000 1.148 7 P CA 0.872 63.827 63.100 -0.240 0.000 0.803 7 P CB 0.134 31.673 31.700 -0.269 0.000 0.782 8 A N 0.728 123.300 122.820 -0.412 0.000 2.067 8 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 8 A C 2.084 179.634 177.584 -0.057 0.000 1.158 8 A CA 1.839 53.783 52.037 -0.155 0.000 0.661 8 A CB -1.012 17.926 19.000 -0.104 0.000 0.801 8 A HN 0.410 nan 8.150 nan 0.000 0.452 9 S N -1.854 113.806 115.700 -0.066 0.000 2.650 9 S HA 0.274 4.744 4.470 -0.000 0.000 0.240 9 S C 0.243 174.842 174.600 -0.001 0.000 1.007 9 S CA -0.306 57.883 58.200 -0.017 0.000 0.984 9 S CB -0.176 63.015 63.200 -0.015 0.000 0.910 9 S HN 0.400 nan 8.310 nan 0.000 0.509 10 K N 3.763 124.155 120.400 -0.014 0.000 2.268 10 K HA 0.361 4.681 4.320 -0.000 0.000 0.276 10 K C -2.770 173.861 176.600 0.051 0.000 1.080 10 K CA -2.334 53.962 56.287 0.015 0.000 0.910 10 K CB 0.750 33.247 32.500 -0.005 0.000 1.163 10 K HN 0.113 nan 8.250 nan 0.000 0.465 11 P HA 0.007 nan 4.420 nan 0.000 0.267 11 P C -0.789 176.669 177.300 0.263 0.000 1.209 11 P CA -0.034 63.203 63.100 0.229 0.000 0.763 11 P CB 1.265 33.126 31.700 0.269 0.000 0.816 12 T N 3.523 118.179 114.554 0.170 0.000 2.982 12 T HA 0.504 4.854 4.350 -0.000 0.000 0.321 12 T C -3.016 171.437 174.700 -0.411 0.000 1.229 12 T CA -2.058 59.968 62.100 -0.124 0.000 1.044 12 T CB 1.751 70.562 68.868 -0.096 0.000 1.184 12 T HN 0.163 nan 8.240 nan 0.000 0.477 13 P HA 0.371 nan 4.420 nan 0.000 0.276 13 P C -0.621 175.989 177.300 -1.150 0.000 1.261 13 P CA -0.402 61.885 63.100 -1.355 0.000 0.800 13 P CB 0.631 31.377 31.700 -1.590 0.000 1.066 14 V N 2.001 120.735 119.914 -1.966 0.000 2.427 14 V HA 0.050 4.170 4.120 -0.000 0.000 0.268 14 V C 1.078 176.657 176.094 -0.860 0.000 1.046 14 V CA 0.028 61.464 62.300 -1.439 0.000 0.970 14 V CB -0.137 30.564 31.823 -1.871 0.000 1.001 14 V HN 0.554 nan 8.190 nan 0.000 0.476 15 Q N 3.574 123.064 119.800 -0.516 0.000 2.311 15 Q HA 0.014 4.354 4.340 -0.000 0.000 0.272 15 Q C -0.199 175.653 176.000 -0.247 0.000 1.012 15 Q CA -0.386 55.227 55.803 -0.317 0.000 0.891 15 Q CB 0.659 29.267 28.738 -0.217 0.000 1.201 15 Q HN 0.767 nan 8.270 nan 0.000 0.391 16 D N 3.791 124.091 120.400 -0.168 0.000 2.352 16 D HA 0.063 4.702 4.640 -0.000 0.000 0.245 16 D C 0.398 176.649 176.300 -0.082 0.000 1.224 16 D CA -0.251 53.686 54.000 -0.104 0.000 0.879 16 D CB 0.881 41.649 40.800 -0.054 0.000 1.057 16 D HN 0.404 nan 8.370 nan 0.000 0.491 17 V N 0.973 120.839 119.914 -0.080 0.000 3.376 17 V HA 0.215 4.334 4.120 -0.000 0.000 0.313 17 V C 1.076 177.145 176.094 -0.042 0.000 1.393 17 V CA 0.260 62.524 62.300 -0.060 0.000 1.125 17 V CB -0.158 31.626 31.823 -0.064 0.000 1.037 17 V HN 0.408 nan 8.190 nan 0.000 0.440 18 Q N 1.110 120.888 119.800 -0.037 0.000 2.511 18 Q HA 0.475 4.815 4.340 -0.000 0.000 0.236 18 Q C 1.738 177.728 176.000 -0.017 0.000 0.893 18 Q CA 0.805 56.593 55.803 -0.024 0.000 0.947 18 Q CB 1.031 29.757 28.738 -0.020 0.000 1.110 18 Q HN 0.774 nan 8.270 nan 0.000 0.591 19 G N 1.821 110.611 108.800 -0.016 0.000 2.229 19 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.189 19 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.189 19 G C 0.297 175.195 174.900 -0.003 0.000 1.000 19 G CA 0.405 45.499 45.100 -0.010 0.000 0.663 19 G HN 0.417 nan 8.290 nan 0.000 0.493 20 D N 0.445 120.844 120.400 -0.001 0.000 2.349 20 D HA 0.380 5.020 4.640 -0.000 0.000 0.214 20 D C 1.761 178.065 176.300 0.007 0.000 1.063 20 D CA 0.594 54.595 54.000 0.002 0.000 0.847 20 D CB -0.531 40.269 40.800 0.001 0.000 0.933 20 D HN 1.499 nan 8.370 nan 0.000 0.513 21 G N 1.355 110.162 108.800 0.012 0.000 2.258 21 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.274 21 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.274 21 G C 1.087 176.001 174.900 0.023 0.000 1.021 21 G CA 0.549 45.664 45.100 0.024 0.000 0.798 21 G HN 0.411 nan 8.290 nan 0.000 0.507 22 R N -1.827 118.688 120.500 0.026 0.000 2.081 22 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 22 R C 2.255 178.554 176.300 -0.002 0.000 1.131 22 R CA 1.813 57.916 56.100 0.005 0.000 0.960 22 R CB -0.219 30.090 30.300 0.014 0.000 0.856 22 R HN 0.600 nan 8.270 nan 0.000 0.436 23 W N 1.090 122.315 121.300 -0.124 0.000 2.355 23 W HA -0.206 4.454 4.660 -0.000 0.000 0.309 23 W C 2.189 178.601 176.519 -0.178 0.000 1.206 23 W CA 1.362 58.617 57.345 -0.148 0.000 1.284 23 W CB -0.190 29.166 29.460 -0.174 0.000 1.145 23 W HN -0.047 nan 8.180 nan 0.000 0.502 24 M N 0.288 119.923 119.600 0.059 0.000 2.175 24 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 24 M C 2.183 178.236 176.300 -0.411 0.000 1.063 24 M CA 1.995 57.181 55.300 -0.190 0.000 1.119 24 M CB -0.864 31.697 32.600 -0.064 0.000 1.377 24 M HN -0.143 nan 8.290 nan 0.000 0.415 25 S N 0.170 115.739 115.700 -0.219 0.000 2.370 25 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 25 S C 1.853 176.242 174.600 -0.353 0.000 1.033 25 S CA 1.362 59.450 58.200 -0.186 0.000 1.011 25 S CB -0.473 62.663 63.200 -0.107 0.000 0.852 25 S HN 0.493 nan 8.310 nan 0.000 0.457 26 L N 0.321 121.241 121.223 -0.504 0.000 2.027 26 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 26 L C 2.517 178.618 176.870 -1.281 0.000 1.074 26 L CA 1.738 56.054 54.840 -0.873 0.000 0.745 26 L CB -0.653 40.944 42.059 -0.771 0.000 0.898 26 L HN 0.369 nan 8.230 nan 0.000 0.433 27 H N -0.320 118.122 119.070 -1.045 0.000 2.319 27 H HA -0.238 4.318 4.556 -0.000 0.000 0.297 27 H C 2.218 177.264 175.328 -0.471 0.000 1.097 27 H CA 2.302 57.885 56.048 -0.775 0.000 1.285 27 H CB -0.315 29.020 29.762 -0.712 0.000 1.368 27 H HN 0.402 nan 8.280 nan 0.000 0.495 28 H N -0.748 118.002 119.070 -0.533 0.000 2.387 28 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 28 H C 2.561 177.666 175.328 -0.373 0.000 1.090 28 H CA 0.878 56.667 56.048 -0.432 0.000 1.332 28 H CB 0.104 29.732 29.762 -0.224 0.000 1.386 28 H HN 0.277 nan 8.280 nan 0.000 0.516 29 R N 0.429 120.747 120.500 -0.303 0.000 2.081 29 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 29 R C 1.508 177.734 176.300 -0.124 0.000 1.131 29 R CA 1.465 57.431 56.100 -0.222 0.000 0.960 29 R CB -0.078 30.063 30.300 -0.265 0.000 0.856 29 R HN 0.174 nan 8.270 nan 0.000 0.436 30 F N 0.160 119.885 119.950 -0.376 0.000 2.186 30 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 30 F C 2.341 177.790 175.800 -0.585 0.000 1.090 30 F CA 0.447 58.012 58.000 -0.726 0.000 1.307 30 F CB -1.041 37.142 39.000 -1.361 0.000 1.019 30 F HN -0.154 nan 8.300 nan 0.000 0.489 31 V N 0.357 120.097 119.914 -0.289 0.000 2.287 31 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 31 V C 2.680 178.747 176.094 -0.044 0.000 1.053 31 V CA 1.860 64.051 62.300 -0.182 0.000 1.027 31 V CB -1.456 30.210 31.823 -0.262 0.000 0.646 31 V HN 0.342 nan 8.190 nan 0.000 0.447 32 A N -0.306 122.482 122.820 -0.054 0.000 1.933 32 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 32 A C 2.001 179.617 177.584 0.054 0.000 1.175 32 A CA 1.934 53.965 52.037 -0.009 0.000 0.628 32 A CB -0.593 18.391 19.000 -0.027 0.000 0.814 32 A HN 0.554 nan 8.150 nan 0.000 0.444 33 D N -0.017 120.449 120.400 0.111 0.000 2.092 33 D HA -0.099 4.540 4.640 -0.000 0.000 0.193 33 D C 2.288 178.725 176.300 0.229 0.000 0.994 33 D CA 1.725 55.850 54.000 0.208 0.000 0.828 33 D CB -0.472 40.559 40.800 0.385 0.000 0.963 33 D HN 0.364 nan 8.370 nan 0.000 0.450 34 S N 0.198 116.065 115.700 0.279 0.000 2.368 34 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 34 S C 1.802 176.525 174.600 0.205 0.000 1.030 34 S CA 1.029 59.395 58.200 0.276 0.000 0.999 34 S CB -0.054 63.323 63.200 0.296 0.000 0.844 34 S HN 0.257 nan 8.310 nan 0.000 0.459 35 K N 0.783 121.272 120.400 0.149 0.000 2.097 35 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 35 K C 1.685 178.274 176.600 -0.018 0.000 1.049 35 K CA 1.796 58.090 56.287 0.012 0.000 0.933 35 K CB -0.118 32.332 32.500 -0.084 0.000 0.717 35 K HN 0.250 nan 8.250 nan 0.000 0.442 36 D N -0.422 119.997 120.400 0.033 0.000 2.271 36 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 36 D C -0.134 176.200 176.300 0.055 0.000 0.967 36 D CA 0.714 54.731 54.000 0.030 0.000 0.867 36 D CB 0.445 41.266 40.800 0.035 0.000 0.960 36 D HN -0.056 nan 8.370 nan 0.000 0.509 37 K N -0.108 120.346 120.400 0.090 0.000 2.245 37 K HA 0.435 4.755 4.320 -0.000 0.000 0.234 37 K C -0.586 176.067 176.600 0.088 0.000 1.021 37 K CA -0.518 55.825 56.287 0.093 0.000 0.898 37 K CB 1.261 33.833 32.500 0.121 0.000 1.163 37 K HN -0.239 nan 8.250 nan 0.000 0.459 38 E N 2.182 122.424 120.200 0.070 0.000 3.651 38 E HA 0.217 4.567 4.350 -0.000 0.000 0.220 38 E C -2.360 174.268 176.600 0.046 0.000 1.222 38 E CA -1.663 54.767 56.400 0.050 0.000 1.114 38 E CB 0.615 30.326 29.700 0.018 0.000 1.278 38 E HN 0.433 nan 8.360 nan 0.000 0.412 39 P HA 0.188 nan 4.420 nan 0.000 0.275 39 P C 0.375 177.715 177.300 0.067 0.000 1.228 39 P CA -0.089 63.064 63.100 0.088 0.000 0.786 39 P CB 1.690 33.430 31.700 0.067 0.000 0.927 40 E N -0.033 120.225 120.200 0.097 0.000 2.318 40 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 40 E C -0.092 176.539 176.600 0.052 0.000 0.998 40 E CA 0.455 56.896 56.400 0.068 0.000 0.859 40 E CB 0.406 30.162 29.700 0.093 0.000 0.812 40 E HN 0.219 nan 8.360 nan 0.000 0.492 41 V N 1.290 121.250 119.914 0.077 0.000 2.686 41 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 41 V C -0.580 175.558 176.094 0.073 0.000 1.065 41 V CA -0.882 61.445 62.300 0.045 0.000 0.894 41 V CB 2.206 34.077 31.823 0.081 0.000 1.004 41 V HN -0.229 nan 8.190 nan 0.000 0.424 42 V N 4.747 124.644 119.914 -0.028 0.000 2.444 42 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 42 V C -0.946 175.116 176.094 -0.054 0.000 1.022 42 V CA -0.420 61.831 62.300 -0.082 0.000 0.850 42 V CB 1.622 33.346 31.823 -0.165 0.000 0.992 42 V HN 0.665 nan 8.190 nan 0.000 0.426 43 F N 5.319 125.147 119.950 -0.204 0.000 2.420 43 F HA 0.698 5.225 4.527 -0.000 0.000 0.342 43 F C 0.063 175.798 175.800 -0.109 0.000 1.113 43 F CA -0.771 57.174 58.000 -0.091 0.000 1.059 43 F CB 1.496 40.492 39.000 -0.007 0.000 1.128 43 F HN 0.299 nan 8.300 nan 0.000 0.475 44 I N 1.905 122.574 120.570 0.164 0.000 2.722 44 I HA 0.841 5.011 4.170 -0.000 0.000 0.295 44 I C -0.289 175.956 176.117 0.213 0.000 1.161 44 I CA 0.004 61.412 61.300 0.180 0.000 1.032 44 I CB 1.912 40.036 38.000 0.206 0.000 1.244 44 I HN 0.688 nan 8.210 nan 0.000 0.421 45 G N 5.016 113.941 108.800 0.209 0.000 2.455 45 G HA2 0.132 4.092 3.960 -0.000 0.000 0.223 45 G HA3 0.132 4.092 3.960 -0.000 0.000 0.223 45 G C -1.772 173.221 174.900 0.155 0.000 1.226 45 G CA 0.116 45.335 45.100 0.198 0.000 0.948 45 G HN 0.685 nan 8.290 nan 0.000 0.478 46 D N -0.725 119.716 120.400 0.069 0.000 2.511 46 D HA 0.464 5.104 4.640 -0.000 0.000 0.283 46 D C 2.119 178.422 176.300 0.005 0.000 1.198 46 D CA 1.022 55.042 54.000 0.033 0.000 1.097 46 D CB -0.126 40.647 40.800 -0.045 0.000 1.160 46 D HN 0.832 nan 8.370 nan 0.000 0.589 47 S N -0.944 114.743 115.700 -0.021 0.000 2.400 47 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 47 S C 2.080 176.688 174.600 0.013 0.000 1.025 47 S CA 0.783 59.006 58.200 0.038 0.000 0.993 47 S CB -0.974 62.271 63.200 0.075 0.000 0.808 47 S HN 0.472 nan 8.310 nan 0.000 0.478 48 L N 0.737 121.833 121.223 -0.211 0.000 2.141 48 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 48 L C 2.658 179.582 176.870 0.090 0.000 1.094 48 L CA 0.784 55.467 54.840 -0.263 0.000 0.763 48 L CB -0.525 40.881 42.059 -1.088 0.000 0.908 48 L HN 0.250 nan 8.230 nan 0.000 0.437 49 V N -0.657 119.310 119.914 0.088 0.000 2.302 49 V HA -0.272 3.848 4.120 -0.000 0.000 0.243 49 V C 2.412 178.561 176.094 0.090 0.000 1.036 49 V CA 1.677 64.133 62.300 0.262 0.000 1.020 49 V CB -0.413 31.572 31.823 0.270 0.000 0.657 49 V HN 0.488 nan 8.190 nan 0.000 0.453 50 Q N -0.103 119.730 119.800 0.054 0.000 2.045 50 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 50 Q C 2.148 178.145 176.000 -0.005 0.000 0.991 50 Q CA 2.036 57.840 55.803 0.002 0.000 0.851 50 Q CB -0.208 28.571 28.738 0.068 0.000 0.911 50 Q HN 0.588 nan 8.270 nan 0.000 0.418 51 L N 0.279 121.559 121.223 0.095 0.000 2.465 51 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 51 L C 2.460 179.282 176.870 -0.079 0.000 1.145 51 L CA 0.179 55.088 54.840 0.116 0.000 0.834 51 L CB -0.249 41.999 42.059 0.315 0.000 0.944 51 L HN 0.438 nan 8.230 nan 0.000 0.451 52 M N -0.654 118.838 119.600 -0.180 0.000 2.229 52 M HA -0.252 4.228 4.480 -0.000 0.000 0.264 52 M C 2.203 178.375 176.300 -0.213 0.000 1.063 52 M CA 1.639 56.695 55.300 -0.406 0.000 1.114 52 M CB -0.113 32.437 32.600 -0.083 0.000 1.387 52 M HN 0.300 nan 8.290 nan 0.000 0.420 53 H N -0.296 118.479 119.070 -0.493 0.000 2.428 53 H HA -0.057 4.498 4.556 -0.000 0.000 0.296 53 H C 1.810 176.936 175.328 -0.336 0.000 1.062 53 H CA 1.466 57.042 56.048 -0.786 0.000 1.350 53 H CB 0.282 29.448 29.762 -0.993 0.000 1.403 53 H HN 0.340 nan 8.280 nan 0.000 0.533 54 Q N 0.337 120.040 119.800 -0.162 0.000 2.435 54 Q HA 0.009 4.349 4.340 -0.000 0.000 0.207 54 Q C 0.765 176.719 176.000 -0.075 0.000 0.956 54 Q CA 0.564 56.312 55.803 -0.091 0.000 0.917 54 Q CB 0.070 28.805 28.738 -0.004 0.000 0.997 54 Q HN 0.443 nan 8.270 nan 0.000 0.497 55 S N -0.531 115.118 115.700 -0.085 0.000 2.632 55 S HA 0.340 4.809 4.470 -0.000 0.000 0.271 55 S C 1.121 175.716 174.600 -0.008 0.000 1.260 55 S CA 0.310 58.491 58.200 -0.031 0.000 1.010 55 S CB 1.584 64.749 63.200 -0.058 0.000 0.965 55 S HN 0.250 nan 8.310 nan 0.000 0.534 56 E N 1.941 122.143 120.200 0.004 0.000 2.338 56 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 56 E C 1.655 178.253 176.600 -0.005 0.000 1.007 56 E CA 1.096 57.494 56.400 -0.003 0.000 0.849 56 E CB -0.759 28.936 29.700 -0.009 0.000 0.774 56 E HN 0.738 nan 8.360 nan 0.000 0.506 57 I N -0.372 120.204 120.570 0.010 0.000 2.335 57 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 57 I C 2.479 178.579 176.117 -0.029 0.000 1.129 57 I CA 1.327 62.612 61.300 -0.024 0.000 1.402 57 I CB -0.579 37.443 38.000 0.037 0.000 1.069 57 I HN 0.643 nan 8.210 nan 0.000 0.424 58 W N 2.417 123.666 121.300 -0.085 0.000 2.379 58 W HA -0.281 4.379 4.660 -0.000 0.000 0.307 58 W C 2.790 179.261 176.519 -0.081 0.000 1.200 58 W CA 2.457 59.797 57.345 -0.009 0.000 1.297 58 W CB -0.124 29.253 29.460 -0.138 0.000 1.140 58 W HN 0.092 nan 8.180 nan 0.000 0.507 59 R N 0.744 121.257 120.500 0.023 0.000 2.189 59 R HA -0.144 4.196 4.340 -0.000 0.000 0.218 59 R C 1.648 177.851 176.300 -0.163 0.000 1.074 59 R CA 1.944 58.009 56.100 -0.059 0.000 0.991 59 R CB -0.932 29.366 30.300 -0.003 0.000 0.883 59 R HN 0.304 nan 8.270 nan 0.000 0.457 60 E N -0.988 119.091 120.200 -0.202 0.000 2.216 60 E HA 0.143 4.492 4.350 -0.000 0.000 0.192 60 E C 1.432 177.808 176.600 -0.374 0.000 0.973 60 E CA 0.545 56.802 56.400 -0.239 0.000 0.851 60 E CB 0.241 29.824 29.700 -0.196 0.000 0.804 60 E HN 0.361 nan 8.360 nan 0.000 0.477 61 L N -1.232 119.651 121.223 -0.567 0.000 2.467 61 L HA 0.262 4.602 4.340 -0.000 0.000 0.213 61 L C 0.964 177.365 176.870 -0.781 0.000 1.053 61 L CA 0.817 55.134 54.840 -0.872 0.000 0.847 61 L CB 0.003 41.273 42.059 -1.314 0.000 1.075 61 L HN 0.116 nan 8.230 nan 0.000 0.479 62 F N -2.298 117.351 119.950 -0.503 0.000 2.592 62 F HA 0.195 4.722 4.527 -0.000 0.000 0.280 62 F C 2.391 177.740 175.800 -0.752 0.000 1.083 62 F CA 0.237 57.789 58.000 -0.745 0.000 1.365 62 F CB -0.916 37.188 39.000 -1.493 0.000 1.100 62 F HN -0.226 nan 8.300 nan 0.000 0.633 63 S N 1.398 116.728 115.700 -0.618 0.000 2.372 63 S HA -0.172 4.297 4.470 -0.000 0.000 0.227 63 S C -0.523 173.916 174.600 -0.268 0.000 1.044 63 S CA 1.901 59.914 58.200 -0.312 0.000 1.050 63 S CB -1.422 61.677 63.200 -0.169 0.000 0.901 63 S HN 0.207 nan 8.310 nan 0.000 0.447 64 P HA -0.025 nan 4.420 nan 0.000 0.223 64 P C 0.811 177.882 177.300 -0.382 0.000 1.144 64 P CA 0.858 63.786 63.100 -0.287 0.000 0.783 64 P CB -0.141 31.451 31.700 -0.180 0.000 0.771 65 L N -2.715 118.358 121.223 -0.250 0.000 2.591 65 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 65 L C -0.008 176.851 176.870 -0.020 0.000 1.133 65 L CA -0.043 54.732 54.840 -0.108 0.000 0.880 65 L CB -0.962 41.109 42.059 0.019 0.000 1.033 65 L HN 0.185 nan 8.230 nan 0.000 0.450 66 H N -0.499 118.586 119.070 0.025 0.000 3.025 66 H HA -0.066 4.490 4.556 -0.000 0.000 0.350 66 H C -0.042 175.333 175.328 0.078 0.000 1.201 66 H CA 0.499 56.577 56.048 0.050 0.000 1.164 66 H CB -1.265 28.521 29.762 0.039 0.000 1.593 66 H HN 0.434 nan 8.280 nan 0.000 0.420 67 A N 2.439 125.362 122.820 0.171 0.000 2.401 67 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 67 A C -0.113 177.628 177.584 0.262 0.000 1.075 67 A CA -0.758 51.417 52.037 0.231 0.000 0.746 67 A CB 1.814 20.956 19.000 0.236 0.000 1.277 67 A HN 0.268 nan 8.150 nan 0.000 0.425 68 L N 1.874 123.163 121.223 0.109 0.000 2.346 68 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 68 L C -0.266 176.405 176.870 -0.332 0.000 1.007 68 L CA -0.844 53.901 54.840 -0.159 0.000 0.818 68 L CB 1.891 43.673 42.059 -0.461 0.000 1.284 68 L HN 0.759 nan 8.230 nan 0.000 0.424 69 N N 2.416 120.829 118.700 -0.477 0.000 2.476 69 N HA 0.266 5.006 4.740 -0.000 0.000 0.257 69 N C -0.946 174.225 175.510 -0.564 0.000 0.970 69 N CA -0.338 52.374 53.050 -0.562 0.000 0.938 69 N CB 0.971 38.883 38.487 -0.958 0.000 1.144 69 N HN 0.334 nan 8.380 nan 0.000 0.500 70 F N 1.172 120.751 119.950 -0.617 0.000 2.923 70 F HA 0.384 4.911 4.527 -0.000 0.000 0.314 70 F C 1.452 176.974 175.800 -0.463 0.000 1.196 70 F CA -1.113 56.177 58.000 -1.182 0.000 1.320 70 F CB 0.085 38.637 39.000 -0.747 0.000 0.953 70 F HN 0.320 nan 8.300 nan 0.000 0.505 71 G N 0.925 109.673 108.800 -0.085 0.000 2.432 71 G HA2 0.506 4.466 3.960 -0.000 0.000 0.257 71 G HA3 0.506 4.466 3.960 -0.000 0.000 0.257 71 G C -0.445 174.575 174.900 0.201 0.000 1.238 71 G CA -0.186 44.968 45.100 0.089 0.000 0.838 71 G HN 0.217 nan 8.290 nan 0.000 0.547 72 I N 1.327 122.023 120.570 0.210 0.000 2.512 72 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 72 I C 0.863 177.086 176.117 0.176 0.000 1.069 72 I CA -0.920 60.501 61.300 0.202 0.000 1.056 72 I CB 2.063 40.172 38.000 0.183 0.000 1.229 72 I HN 0.633 nan 8.210 nan 0.000 0.429 73 G N 3.161 112.050 108.800 0.148 0.000 2.305 73 G HA2 0.366 4.325 3.960 -0.000 0.000 0.243 73 G HA3 0.366 4.325 3.960 -0.000 0.000 0.243 73 G C 0.985 175.966 174.900 0.135 0.000 1.288 73 G CA 0.771 45.951 45.100 0.133 0.000 0.901 73 G HN 1.175 nan 8.290 nan 0.000 0.516 74 G N 2.059 110.919 108.800 0.100 0.000 2.195 74 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 74 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 74 G C 0.266 175.230 174.900 0.106 0.000 0.984 74 G CA 0.327 45.476 45.100 0.082 0.000 0.633 74 G HN 0.825 nan 8.290 nan 0.000 0.525 75 D N 1.327 121.834 120.400 0.178 0.000 2.424 75 D HA 0.563 5.203 4.640 -0.000 0.000 0.244 75 D C 0.742 177.205 176.300 0.271 0.000 1.134 75 D CA 0.647 54.835 54.000 0.314 0.000 0.881 75 D CB 1.166 42.186 40.800 0.366 0.000 1.191 75 D HN 0.209 nan 8.370 nan 0.000 0.445 76 S N -0.381 115.562 115.700 0.404 0.000 2.758 76 S HA 0.237 4.707 4.470 -0.000 0.000 0.292 76 S C 1.686 176.309 174.600 0.039 0.000 1.131 76 S CA -0.452 57.788 58.200 0.067 0.000 0.997 76 S CB 1.368 64.496 63.200 -0.120 0.000 1.111 76 S HN 0.641 nan 8.310 nan 0.000 0.552 77 T N 0.395 114.959 114.554 0.017 0.000 2.699 77 T HA -0.233 4.116 4.350 -0.000 0.000 0.268 77 T C 1.781 176.504 174.700 0.038 0.000 1.036 77 T CA 1.615 63.749 62.100 0.056 0.000 1.147 77 T CB -0.592 68.312 68.868 0.061 0.000 0.862 77 T HN 0.697 nan 8.240 nan 0.000 0.446 78 Q N 1.311 121.067 119.800 -0.074 0.000 2.226 78 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 78 Q C 1.852 177.870 176.000 0.029 0.000 0.975 78 Q CA 1.870 57.637 55.803 -0.060 0.000 0.866 78 Q CB -0.843 27.811 28.738 -0.140 0.000 0.915 78 Q HN 0.836 nan 8.270 nan 0.000 0.440 79 H N 0.241 119.406 119.070 0.159 0.000 2.363 79 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 79 H C 2.325 177.891 175.328 0.395 0.000 1.074 79 H CA 1.057 57.253 56.048 0.246 0.000 1.354 79 H CB 0.322 30.200 29.762 0.193 0.000 1.397 79 H HN 0.011 nan 8.280 nan 0.000 0.516 80 V N 0.907 121.059 119.914 0.397 0.000 2.343 80 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 80 V C 2.343 178.608 176.094 0.284 0.000 1.051 80 V CA 1.398 63.897 62.300 0.331 0.000 1.036 80 V CB -0.461 31.510 31.823 0.247 0.000 0.654 80 V HN 0.255 nan 8.190 nan 0.000 0.451 81 L N -0.720 120.646 121.223 0.238 0.000 2.012 81 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 81 L C 2.069 179.067 176.870 0.213 0.000 1.073 81 L CA 2.239 57.190 54.840 0.185 0.000 0.748 81 L CB -0.764 41.382 42.059 0.145 0.000 0.891 81 L HN 0.529 nan 8.230 nan 0.000 0.431 82 W N 0.542 121.914 121.300 0.119 0.000 2.335 82 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 82 W C 2.699 179.273 176.519 0.093 0.000 1.213 82 W CA 2.037 59.449 57.345 0.112 0.000 1.274 82 W CB -0.096 29.449 29.460 0.141 0.000 1.148 82 W HN 0.018 nan 8.180 nan 0.000 0.498 83 R N -0.205 120.523 120.500 0.380 0.000 2.096 83 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 83 R C 2.196 178.539 176.300 0.072 0.000 1.127 83 R CA 1.745 57.936 56.100 0.151 0.000 0.968 83 R CB -0.920 29.544 30.300 0.274 0.000 0.861 83 R HN 0.324 nan 8.270 nan 0.000 0.440 84 L N 0.481 121.766 121.223 0.104 0.000 2.141 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 84 L C 1.982 178.847 176.870 -0.008 0.000 1.094 84 L CA 1.256 56.146 54.840 0.083 0.000 0.763 84 L CB -0.236 41.886 42.059 0.105 0.000 0.908 84 L HN 0.217 nan 8.230 nan 0.000 0.437 85 E N -0.315 119.827 120.200 -0.096 0.000 2.371 85 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 85 E C 0.576 177.020 176.600 -0.260 0.000 1.012 85 E CA 0.252 56.557 56.400 -0.157 0.000 0.860 85 E CB 0.184 29.776 29.700 -0.180 0.000 0.811 85 E HN 0.451 nan 8.360 nan 0.000 0.502 86 N N -0.176 118.286 118.700 -0.396 0.000 2.538 86 N HA 0.103 4.843 4.740 -0.000 0.000 0.291 86 N C 0.374 175.838 175.510 -0.076 0.000 1.323 86 N CA 0.400 53.187 53.050 -0.440 0.000 0.934 86 N CB 1.630 39.368 38.487 -1.247 0.000 1.255 86 N HN 0.223 nan 8.380 nan 0.000 0.509 87 G N 0.797 109.580 108.800 -0.029 0.000 2.380 87 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.197 87 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.197 87 G C 0.749 175.664 174.900 0.025 0.000 1.001 87 G CA -0.379 44.724 45.100 0.005 0.000 0.668 87 G HN 0.345 nan 8.290 nan 0.000 0.483 88 E N 0.021 120.263 120.200 0.071 0.000 2.427 88 E HA 0.242 4.592 4.350 -0.000 0.000 0.196 88 E C 1.866 178.591 176.600 0.207 0.000 1.028 88 E CA 0.404 56.855 56.400 0.084 0.000 0.864 88 E CB 0.068 29.805 29.700 0.061 0.000 0.813 88 E HN 0.525 nan 8.360 nan 0.000 0.514 89 L N 1.040 122.336 121.223 0.122 0.000 2.667 89 L HA 0.120 4.460 4.340 -0.000 0.000 0.232 89 L C 0.236 177.127 176.870 0.034 0.000 1.138 89 L CA -0.089 54.812 54.840 0.102 0.000 0.921 89 L CB 0.307 42.406 42.059 0.066 0.000 1.180 89 L HN -0.045 nan 8.230 nan 0.000 0.487 90 E N -0.249 119.947 120.200 -0.005 0.000 2.313 90 E HA 0.149 4.499 4.350 -0.000 0.000 0.272 90 E C 0.249 176.781 176.600 -0.114 0.000 1.038 90 E CA -0.326 55.967 56.400 -0.179 0.000 0.863 90 E CB 0.434 29.948 29.700 -0.310 0.000 1.060 90 E HN 0.156 nan 8.360 nan 0.000 0.402 91 H N -1.052 118.042 119.070 0.040 0.000 3.211 91 H HA -0.203 4.353 4.556 -0.000 0.000 0.240 91 H C 0.429 175.786 175.328 0.048 0.000 1.148 91 H CA 1.211 57.282 56.048 0.039 0.000 1.160 91 H CB -2.167 27.617 29.762 0.036 0.000 1.232 91 H HN 0.531 nan 8.280 nan 0.000 0.321 92 I N -2.951 117.685 120.570 0.109 0.000 3.042 92 I HA 0.679 4.848 4.170 -0.000 0.000 0.310 92 I C 0.332 176.483 176.117 0.056 0.000 1.117 92 I CA -1.319 60.037 61.300 0.093 0.000 1.003 92 I CB 2.820 40.887 38.000 0.111 0.000 1.228 92 I HN 0.009 nan 8.210 nan 0.000 0.443 93 R N 3.072 123.600 120.500 0.046 0.000 2.627 93 R HA 0.402 4.741 4.340 -0.000 0.000 0.251 93 R C -2.819 173.496 176.300 0.025 0.000 1.524 93 R CA -1.289 54.829 56.100 0.030 0.000 1.606 93 R CB 0.840 31.155 30.300 0.024 0.000 1.396 93 R HN 0.548 nan 8.270 nan 0.000 0.724 94 P HA 0.056 nan 4.420 nan 0.000 0.269 94 P C -0.385 176.921 177.300 0.010 0.000 1.215 94 P CA -0.116 62.995 63.100 0.018 0.000 0.780 94 P CB 1.238 32.945 31.700 0.012 0.000 0.898 95 K N 0.861 121.265 120.400 0.006 0.000 2.186 95 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 95 K C 0.725 177.320 176.600 -0.009 0.000 1.052 95 K CA 0.935 57.223 56.287 0.001 0.000 0.965 95 K CB 0.006 32.506 32.500 0.001 0.000 0.746 95 K HN 0.464 nan 8.250 nan 0.000 0.457 96 I N 0.729 121.282 120.570 -0.028 0.000 2.656 96 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 96 I C -1.147 174.914 176.117 -0.093 0.000 1.144 96 I CA -1.145 60.118 61.300 -0.060 0.000 1.038 96 I CB 2.656 40.597 38.000 -0.097 0.000 1.244 96 I HN -0.340 nan 8.210 nan 0.000 0.420 97 V N 5.950 125.806 119.914 -0.096 0.000 2.448 97 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 97 V C -0.182 175.806 176.094 -0.177 0.000 1.025 97 V CA -0.722 61.508 62.300 -0.117 0.000 0.859 97 V CB 2.032 33.830 31.823 -0.043 0.000 0.988 97 V HN 0.401 nan 8.190 nan 0.000 0.431 98 V N 5.720 125.456 119.914 -0.297 0.000 2.394 98 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 98 V C -0.135 175.888 176.094 -0.119 0.000 1.031 98 V CA -0.499 61.602 62.300 -0.331 0.000 0.881 98 V CB 1.797 33.166 31.823 -0.757 0.000 0.982 98 V HN 0.609 nan 8.190 nan 0.000 0.451 99 V N 4.337 124.232 119.914 -0.031 0.000 2.495 99 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 99 V C -1.080 175.141 176.094 0.212 0.000 1.031 99 V CA -0.510 61.849 62.300 0.098 0.000 0.871 99 V CB 1.993 33.868 31.823 0.087 0.000 0.988 99 V HN 0.911 nan 8.190 nan 0.000 0.432 100 W N 5.860 127.194 121.300 0.057 0.000 2.642 100 W HA 0.739 5.398 4.660 -0.000 0.000 0.304 100 W C -1.720 174.849 176.519 0.083 0.000 1.023 100 W CA -0.880 56.506 57.345 0.070 0.000 1.290 100 W CB 1.404 30.914 29.460 0.084 0.000 1.190 100 W HN 0.465 nan 8.180 nan 0.000 0.374 101 V N 4.832 124.911 119.914 0.275 0.000 3.167 101 V HA 0.789 4.908 4.120 -0.000 0.000 0.293 101 V C 0.080 176.236 176.094 0.103 0.000 1.379 101 V CA 0.160 62.526 62.300 0.110 0.000 1.019 101 V CB 1.812 33.717 31.823 0.137 0.000 1.115 101 V HN 0.990 nan 8.190 nan 0.000 0.442 102 G N 2.683 111.499 108.800 0.028 0.000 2.624 102 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.190 102 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.190 102 G C 0.908 175.774 174.900 -0.057 0.000 1.008 102 G CA 0.882 45.992 45.100 0.016 0.000 0.731 102 G HN 1.260 nan 8.290 nan 0.000 0.478 103 T N 0.942 115.444 114.554 -0.086 0.000 2.962 103 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 103 T C 1.891 176.429 174.700 -0.269 0.000 1.088 103 T CA 1.785 63.806 62.100 -0.132 0.000 1.127 103 T CB -0.278 68.509 68.868 -0.135 0.000 0.883 103 T HN 0.308 nan 8.240 nan 0.000 0.493 104 N N 1.593 120.123 118.700 -0.283 0.000 2.336 104 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 104 N C 0.429 175.574 175.510 -0.609 0.000 1.113 104 N CA 0.054 52.851 53.050 -0.423 0.000 0.858 104 N CB -0.134 38.280 38.487 -0.123 0.000 0.970 104 N HN 0.450 nan 8.380 nan 0.000 0.471 105 N N 2.017 120.434 118.700 -0.472 0.000 3.105 105 N HA -0.043 4.697 4.740 -0.000 0.000 0.309 105 N C -0.525 174.692 175.510 -0.488 0.000 1.291 105 N CA 0.226 53.021 53.050 -0.425 0.000 1.153 105 N CB -0.065 38.332 38.487 -0.151 0.000 1.447 105 N HN 0.226 nan 8.380 nan 0.000 0.555 106 H N -0.015 118.925 119.070 -0.217 0.000 2.964 106 H HA 0.035 4.591 4.556 -0.000 0.000 0.328 106 H C 1.595 176.802 175.328 -0.202 0.000 1.030 106 H CA 0.952 56.908 56.048 -0.154 0.000 1.445 106 H CB 0.891 30.593 29.762 -0.099 0.000 1.449 106 H HN 0.545 nan 8.280 nan 0.000 0.581 107 G N 2.596 111.410 108.800 0.024 0.000 2.194 107 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.236 107 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.236 107 G C -0.016 174.983 174.900 0.165 0.000 0.987 107 G CA -0.132 44.999 45.100 0.052 0.000 0.635 107 G HN 0.783 nan 8.290 nan 0.000 0.520 108 H N 1.310 120.384 119.070 0.007 0.000 2.463 108 H HA 0.525 5.080 4.556 -0.000 0.000 0.332 108 H C 0.951 176.277 175.328 -0.002 0.000 1.127 108 H CA -0.289 55.754 56.048 -0.008 0.000 1.238 108 H CB 1.295 31.040 29.762 -0.028 0.000 1.478 108 H HN 0.338 nan 8.280 nan 0.000 0.499 109 T N -0.526 114.097 114.554 0.114 0.000 2.813 109 T HA 0.174 4.524 4.350 -0.000 0.000 0.297 109 T C 1.547 176.280 174.700 0.056 0.000 1.036 109 T CA -0.298 61.839 62.100 0.063 0.000 1.044 109 T CB 1.174 70.061 68.868 0.033 0.000 0.993 109 T HN 0.710 nan 8.240 nan 0.000 0.535 110 A N 0.860 123.704 122.820 0.039 0.000 1.940 110 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 110 A C 2.194 179.790 177.584 0.021 0.000 1.176 110 A CA 1.702 53.758 52.037 0.033 0.000 0.631 110 A CB -1.007 18.008 19.000 0.026 0.000 0.814 110 A HN 0.910 nan 8.150 nan 0.000 0.446 111 E N 0.155 120.363 120.200 0.012 0.000 2.051 111 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 111 E C 2.203 178.800 176.600 -0.005 0.000 0.991 111 E CA 1.633 58.033 56.400 -0.000 0.000 0.799 111 E CB -0.378 29.320 29.700 -0.005 0.000 0.748 111 E HN 0.767 nan 8.360 nan 0.000 0.449 112 Q N 0.031 119.826 119.800 -0.009 0.000 2.050 112 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 112 Q C 2.288 178.279 176.000 -0.014 0.000 0.980 112 Q CA 1.561 57.340 55.803 -0.040 0.000 0.840 112 Q CB -0.173 28.511 28.738 -0.091 0.000 0.898 112 Q HN 0.163 nan 8.270 nan 0.000 0.424 113 V N 0.753 120.690 119.914 0.037 0.000 2.332 113 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 113 V C 2.214 178.332 176.094 0.040 0.000 1.055 113 V CA 2.238 64.574 62.300 0.061 0.000 1.038 113 V CB -1.022 30.841 31.823 0.066 0.000 0.651 113 V HN 0.450 nan 8.190 nan 0.000 0.450 114 T N 0.471 115.040 114.554 0.025 0.000 2.720 114 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 114 T C 1.928 176.635 174.700 0.012 0.000 1.037 114 T CA 1.632 63.741 62.100 0.015 0.000 1.144 114 T CB -0.728 68.137 68.868 -0.005 0.000 0.864 114 T HN 0.641 nan 8.240 nan 0.000 0.444 115 G N 0.862 109.663 108.800 0.001 0.000 2.442 115 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.219 115 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.219 115 G C 1.703 176.607 174.900 0.005 0.000 1.141 115 G CA 0.959 46.057 45.100 -0.004 0.000 0.763 115 G HN 0.576 nan 8.290 nan 0.000 0.554 116 G N 0.913 109.718 108.800 0.009 0.000 2.408 116 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 116 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 116 G C 1.754 176.682 174.900 0.046 0.000 1.150 116 G CA 0.706 45.821 45.100 0.024 0.000 0.776 116 G HN 0.445 nan 8.290 nan 0.000 0.542 117 I N 0.190 120.792 120.570 0.053 0.000 2.252 117 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 117 I C 2.773 178.922 176.117 0.053 0.000 1.102 117 I CA 1.118 62.459 61.300 0.068 0.000 1.385 117 I CB -0.141 37.909 38.000 0.083 0.000 1.064 117 I HN 0.113 nan 8.210 nan 0.000 0.414 118 K N 0.864 121.288 120.400 0.039 0.000 2.097 118 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 118 K C 2.245 178.870 176.600 0.042 0.000 1.050 118 K CA 1.338 57.647 56.287 0.037 0.000 0.938 118 K CB -0.198 32.318 32.500 0.026 0.000 0.718 118 K HN 0.297 nan 8.250 nan 0.000 0.442 119 A N 1.327 124.169 122.820 0.038 0.000 1.933 119 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 119 A C 2.069 179.683 177.584 0.050 0.000 1.175 119 A CA 1.211 53.272 52.037 0.039 0.000 0.628 119 A CB -0.496 18.524 19.000 0.033 0.000 0.814 119 A HN 0.165 nan 8.150 nan 0.000 0.444 120 I N -0.605 120.000 120.570 0.058 0.000 2.202 120 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 120 I C 2.350 178.501 176.117 0.056 0.000 1.091 120 I CA 1.065 62.405 61.300 0.068 0.000 1.368 120 I CB -0.285 37.765 38.000 0.084 0.000 1.058 120 I HN 0.151 nan 8.210 nan 0.000 0.410 121 V N 0.506 120.448 119.914 0.046 0.000 2.343 121 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 121 V C 2.464 178.594 176.094 0.059 0.000 1.051 121 V CA 2.089 64.408 62.300 0.031 0.000 1.036 121 V CB -0.674 31.148 31.823 -0.001 0.000 0.654 121 V HN 0.448 nan 8.190 nan 0.000 0.451 122 Q N -0.071 119.769 119.800 0.067 0.000 2.061 122 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 122 Q C 2.120 178.150 176.000 0.050 0.000 0.984 122 Q CA 1.865 57.707 55.803 0.066 0.000 0.846 122 Q CB -0.641 28.127 28.738 0.050 0.000 0.902 122 Q HN 0.503 nan 8.270 nan 0.000 0.421 123 L N -0.181 121.068 121.223 0.044 0.000 2.017 123 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 123 L C 2.085 178.976 176.870 0.036 0.000 1.073 123 L CA 1.683 56.545 54.840 0.036 0.000 0.745 123 L CB -0.894 41.189 42.059 0.040 0.000 0.894 123 L HN 0.255 nan 8.230 nan 0.000 0.432 124 V N 0.861 120.800 119.914 0.043 0.000 2.407 124 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 124 V C 2.325 178.442 176.094 0.039 0.000 1.055 124 V CA 1.769 64.092 62.300 0.039 0.000 1.049 124 V CB -0.909 30.935 31.823 0.035 0.000 0.662 124 V HN 0.497 nan 8.190 nan 0.000 0.455 125 N N 0.025 118.756 118.700 0.051 0.000 2.289 125 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 125 N C 1.799 177.331 175.510 0.037 0.000 1.016 125 N CA 1.191 54.276 53.050 0.059 0.000 0.872 125 N CB -0.098 38.445 38.487 0.094 0.000 0.973 125 N HN 0.637 nan 8.380 nan 0.000 0.433 126 E N -0.070 120.147 120.200 0.029 0.000 2.075 126 E HA -0.012 4.337 4.350 -0.000 0.000 0.190 126 E C 1.882 178.489 176.600 0.012 0.000 0.969 126 E CA 0.424 56.834 56.400 0.017 0.000 0.815 126 E CB 0.095 29.803 29.700 0.014 0.000 0.776 126 E HN 0.032 nan 8.360 nan 0.000 0.457 127 R N 0.687 121.195 120.500 0.013 0.000 2.119 127 R HA -0.006 4.334 4.340 -0.000 0.000 0.222 127 R C 0.490 176.795 176.300 0.009 0.000 1.088 127 R CA 1.147 57.250 56.100 0.006 0.000 0.984 127 R CB 0.459 30.762 30.300 0.006 0.000 0.884 127 R HN -0.025 nan 8.270 nan 0.000 0.447 128 Q N -0.041 119.770 119.800 0.018 0.000 2.928 128 Q HA 0.226 4.566 4.340 -0.000 0.000 0.353 128 Q C -2.141 173.872 176.000 0.022 0.000 0.870 128 Q CA -1.598 54.216 55.803 0.019 0.000 0.963 128 Q CB 1.753 30.505 28.738 0.024 0.000 1.419 128 Q HN 0.257 nan 8.270 nan 0.000 0.396 129 P HA -0.221 nan 4.420 nan 0.000 0.219 129 P C 1.183 178.498 177.300 0.025 0.000 1.146 129 P CA 1.309 64.423 63.100 0.023 0.000 0.808 129 P CB 0.362 32.071 31.700 0.015 0.000 0.779 130 Q N 0.538 120.350 119.800 0.020 0.000 2.369 130 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 130 Q C 0.781 176.795 176.000 0.023 0.000 0.963 130 Q CA 0.595 56.410 55.803 0.020 0.000 0.894 130 Q CB -0.996 27.752 28.738 0.015 0.000 0.965 130 Q HN 0.104 nan 8.270 nan 0.000 0.475 131 A N 1.748 124.582 122.820 0.023 0.000 2.363 131 A HA 0.452 4.772 4.320 -0.000 0.000 0.270 131 A C -0.245 177.355 177.584 0.027 0.000 1.121 131 A CA -0.548 51.500 52.037 0.019 0.000 0.800 131 A CB 0.352 19.359 19.000 0.010 0.000 1.052 131 A HN 0.297 nan 8.150 nan 0.000 0.493 132 R N 0.631 121.151 120.500 0.032 0.000 2.582 132 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 132 R C -0.965 175.348 176.300 0.022 0.000 1.078 132 R CA -0.324 55.811 56.100 0.059 0.000 1.127 132 R CB 1.015 31.396 30.300 0.136 0.000 1.038 132 R HN 0.460 nan 8.270 nan 0.000 0.500 133 V N 2.977 122.887 119.914 -0.008 0.000 2.448 133 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 133 V C -0.331 175.749 176.094 -0.024 0.000 1.025 133 V CA -0.799 61.473 62.300 -0.046 0.000 0.859 133 V CB 1.886 33.656 31.823 -0.089 0.000 0.988 133 V HN 0.424 nan 8.190 nan 0.000 0.431 134 V N 5.509 125.395 119.914 -0.045 0.000 2.384 134 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 134 V C -0.184 175.860 176.094 -0.083 0.000 1.020 134 V CA -0.565 61.703 62.300 -0.054 0.000 0.850 134 V CB 1.870 33.613 31.823 -0.133 0.000 0.987 134 V HN 0.619 nan 8.190 nan 0.000 0.436 135 V N 6.474 126.360 119.914 -0.046 0.000 2.384 135 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 135 V C -0.190 175.804 176.094 -0.167 0.000 1.020 135 V CA -0.605 61.691 62.300 -0.005 0.000 0.850 135 V CB 1.494 33.406 31.823 0.149 0.000 0.987 135 V HN 0.586 nan 8.190 nan 0.000 0.436 136 L N 4.149 125.216 121.223 -0.260 0.000 2.371 136 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 136 L C 1.134 177.845 176.870 -0.266 0.000 1.124 136 L CA 0.742 55.248 54.840 -0.557 0.000 0.816 136 L CB 0.869 42.206 42.059 -1.204 0.000 1.129 136 L HN 0.753 nan 8.230 nan 0.000 0.448 137 G N 3.017 111.598 108.800 -0.364 0.000 2.594 137 G HA2 0.359 4.319 3.960 -0.000 0.000 0.243 137 G HA3 0.359 4.319 3.960 -0.000 0.000 0.243 137 G C -0.232 174.877 174.900 0.349 0.000 1.229 137 G CA -0.719 44.463 45.100 0.138 0.000 0.843 137 G HN 0.500 nan 8.290 nan 0.000 0.578 138 L N 1.048 122.502 121.223 0.385 0.000 2.360 138 L HA 0.199 4.539 4.340 -0.000 0.000 0.276 138 L C 0.603 177.650 176.870 0.295 0.000 1.121 138 L CA -0.317 54.736 54.840 0.356 0.000 0.845 138 L CB 0.599 42.785 42.059 0.212 0.000 1.143 138 L HN 0.264 nan 8.230 nan 0.000 0.452 139 L N 5.274 126.680 121.223 0.305 0.000 2.453 139 L HA 0.315 4.655 4.340 -0.000 0.000 0.261 139 L C -1.711 175.244 176.870 0.141 0.000 1.179 139 L CA -1.737 53.252 54.840 0.250 0.000 0.813 139 L CB 0.489 42.708 42.059 0.268 0.000 1.110 139 L HN 0.427 nan 8.230 nan 0.000 0.466 140 P HA 0.183 nan 4.420 nan 0.000 0.272 140 P C -1.358 175.959 177.300 0.029 0.000 1.240 140 P CA -0.268 62.885 63.100 0.088 0.000 0.791 140 P CB 0.685 32.449 31.700 0.106 0.000 0.978 141 R N -1.342 119.168 120.500 0.017 0.000 2.752 141 R HA 0.735 5.075 4.340 -0.000 0.000 0.271 141 R C -0.656 175.650 176.300 0.010 0.000 1.026 141 R CA -0.783 55.315 56.100 -0.004 0.000 0.901 141 R CB 0.733 31.023 30.300 -0.016 0.000 1.243 141 R HN 0.740 nan 8.270 nan 0.000 0.463 142 G N 0.567 109.384 108.800 0.028 0.000 2.777 142 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 142 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 142 G C 0.059 174.864 174.900 -0.159 0.000 1.177 142 G CA 0.164 45.243 45.100 -0.035 0.000 0.775 142 G HN 0.861 nan 8.290 nan 0.000 0.613 143 Q N -0.142 119.353 119.800 -0.509 0.000 2.119 143 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 143 Q C 0.864 176.478 176.000 -0.643 0.000 0.972 143 Q CA 1.347 56.642 55.803 -0.847 0.000 0.847 143 Q CB 0.076 27.969 28.738 -1.410 0.000 0.903 143 Q HN 0.759 nan 8.270 nan 0.000 0.433 144 H N -1.096 117.872 119.070 -0.171 0.000 2.812 144 H HA 0.380 4.936 4.556 -0.000 0.000 0.355 144 H C -2.418 172.880 175.328 -0.050 0.000 1.207 144 H CA -2.475 53.521 56.048 -0.087 0.000 1.217 144 H CB 0.957 30.669 29.762 -0.083 0.000 1.874 144 H HN -0.012 nan 8.280 nan 0.000 0.581 145 P HA -0.014 nan 4.420 nan 0.000 0.264 145 P C -0.477 176.851 177.300 0.047 0.000 1.183 145 P CA 0.555 63.693 63.100 0.063 0.000 0.763 145 P CB 0.302 32.035 31.700 0.055 0.000 0.807 146 N N 1.488 120.208 118.700 0.034 0.000 2.961 146 N HA 0.359 5.099 4.740 -0.000 0.000 0.245 146 N C -2.730 172.797 175.510 0.027 0.000 1.404 146 N CA -1.655 51.411 53.050 0.026 0.000 0.880 146 N CB 0.138 38.637 38.487 0.020 0.000 1.461 146 N HN -0.074 nan 8.380 nan 0.000 0.510 147 P HA -0.058 nan 4.420 nan 0.000 0.218 147 P C 0.900 178.223 177.300 0.038 0.000 1.148 147 P CA 1.046 64.163 63.100 0.029 0.000 0.822 147 P CB 0.203 31.918 31.700 0.025 0.000 0.784 148 L N -1.452 119.797 121.223 0.042 0.000 2.217 148 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 148 L C 2.541 179.441 176.870 0.049 0.000 1.107 148 L CA 1.144 56.016 54.840 0.054 0.000 0.783 148 L CB -0.515 41.585 42.059 0.068 0.000 0.919 148 L HN -0.040 nan 8.230 nan 0.000 0.442 149 R N 0.354 120.880 120.500 0.044 0.000 2.066 149 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 149 R C 2.645 178.975 176.300 0.051 0.000 1.131 149 R CA 1.681 57.810 56.100 0.049 0.000 0.955 149 R CB -0.522 29.805 30.300 0.045 0.000 0.851 149 R HN 0.436 nan 8.270 nan 0.000 0.432 150 E N 1.995 122.221 120.200 0.043 0.000 2.085 150 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 150 E C 1.793 178.418 176.600 0.042 0.000 0.994 150 E CA 1.740 58.164 56.400 0.040 0.000 0.801 150 E CB -0.487 29.232 29.700 0.033 0.000 0.743 150 E HN 0.393 nan 8.360 nan 0.000 0.453 151 K N 0.014 120.439 120.400 0.043 0.000 2.009 151 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 151 K C 2.115 178.744 176.600 0.049 0.000 1.049 151 K CA 1.790 58.103 56.287 0.043 0.000 0.929 151 K CB -0.197 32.329 32.500 0.045 0.000 0.714 151 K HN 0.296 nan 8.250 nan 0.000 0.440 152 N N 0.652 119.387 118.700 0.058 0.000 2.188 152 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 152 N C 1.735 177.299 175.510 0.091 0.000 1.018 152 N CA 0.852 53.949 53.050 0.077 0.000 0.858 152 N CB -0.277 38.261 38.487 0.086 0.000 0.989 152 N HN 0.250 nan 8.380 nan 0.000 0.426 153 R N 0.913 121.460 120.500 0.079 0.000 2.083 153 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 153 R C 2.028 178.359 176.300 0.052 0.000 1.137 153 R CA 1.331 57.477 56.100 0.076 0.000 0.951 153 R CB -0.029 30.309 30.300 0.063 0.000 0.851 153 R HN 0.004 nan 8.270 nan 0.000 0.434 154 R N 0.551 121.074 120.500 0.039 0.000 2.081 154 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 154 R C 2.126 178.431 176.300 0.008 0.000 1.131 154 R CA 1.743 57.855 56.100 0.019 0.000 0.960 154 R CB -0.889 29.423 30.300 0.019 0.000 0.856 154 R HN 0.165 nan 8.270 nan 0.000 0.436 155 V N 1.632 121.562 119.914 0.027 0.000 2.287 155 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 155 V C 1.857 177.947 176.094 -0.006 0.000 1.053 155 V CA 2.236 64.550 62.300 0.023 0.000 1.027 155 V CB -0.713 31.146 31.823 0.060 0.000 0.646 155 V HN 0.385 nan 8.190 nan 0.000 0.447 156 N N 0.496 119.219 118.700 0.037 0.000 2.104 156 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 156 N C 2.033 177.399 175.510 -0.239 0.000 1.024 156 N CA 1.970 55.020 53.050 -0.000 0.000 0.853 156 N CB -0.556 38.066 38.487 0.225 0.000 1.008 156 N HN 0.729 nan 8.380 nan 0.000 0.424 157 E N 1.556 121.690 120.200 -0.111 0.000 2.051 157 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 157 E C 2.307 178.807 176.600 -0.167 0.000 0.991 157 E CA 1.067 57.392 56.400 -0.124 0.000 0.799 157 E CB -0.858 28.812 29.700 -0.049 0.000 0.748 157 E HN 0.318 nan 8.360 nan 0.000 0.449 158 L N 0.078 121.226 121.223 -0.126 0.000 2.056 158 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 158 L C 2.814 179.591 176.870 -0.154 0.000 1.078 158 L CA 1.025 55.801 54.840 -0.106 0.000 0.749 158 L CB -0.319 41.705 42.059 -0.059 0.000 0.901 158 L HN 0.264 nan 8.230 nan 0.000 0.433 159 V N -0.026 119.761 119.914 -0.212 0.000 2.343 159 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 159 V C 2.677 178.520 176.094 -0.417 0.000 1.051 159 V CA 1.934 64.084 62.300 -0.251 0.000 1.036 159 V CB -0.644 31.053 31.823 -0.209 0.000 0.654 159 V HN 0.457 nan 8.190 nan 0.000 0.451 160 R N 0.325 120.379 120.500 -0.743 0.000 2.081 160 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 160 R C 2.250 178.393 176.300 -0.261 0.000 1.131 160 R CA 1.748 57.433 56.100 -0.691 0.000 0.960 160 R CB -0.451 29.421 30.300 -0.714 0.000 0.856 160 R HN 0.477 nan 8.270 nan 0.000 0.436 161 A N 0.589 123.291 122.820 -0.197 0.000 1.933 161 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 161 A C 2.346 179.889 177.584 -0.070 0.000 1.175 161 A CA 1.555 53.532 52.037 -0.100 0.000 0.628 161 A CB -0.720 18.232 19.000 -0.080 0.000 0.814 161 A HN 0.549 nan 8.150 nan 0.000 0.444 162 A N -0.893 121.878 122.820 -0.080 0.000 1.898 162 A HA 0.040 4.359 4.320 -0.000 0.000 0.216 162 A C 1.837 179.420 177.584 -0.002 0.000 1.181 162 A CA 1.589 53.605 52.037 -0.035 0.000 0.620 162 A CB -0.372 18.608 19.000 -0.033 0.000 0.819 162 A HN 0.381 nan 8.150 nan 0.000 0.442 163 L N -0.808 120.398 121.223 -0.029 0.000 2.492 163 L HA 0.180 4.520 4.340 -0.000 0.000 0.223 163 L C 2.704 179.589 176.870 0.026 0.000 1.132 163 L CA 1.011 55.852 54.840 0.001 0.000 0.850 163 L CB -1.122 40.921 42.059 -0.026 0.000 0.966 163 L HN 0.394 nan 8.230 nan 0.000 0.454 164 A N -0.243 122.583 122.820 0.009 0.000 1.902 164 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 164 A C 2.082 179.685 177.584 0.032 0.000 1.181 164 A CA 1.627 53.676 52.037 0.020 0.000 0.623 164 A CB -0.943 18.060 19.000 0.006 0.000 0.818 164 A HN 0.400 nan 8.150 nan 0.000 0.443 165 G N -2.260 106.560 108.800 0.033 0.000 3.314 165 G HA2 0.184 4.144 3.960 -0.000 0.000 0.238 165 G HA3 0.184 4.144 3.960 -0.000 0.000 0.238 165 G C 0.250 175.176 174.900 0.043 0.000 1.184 165 G CA 0.013 45.128 45.100 0.027 0.000 0.806 165 G HN 0.520 nan 8.290 nan 0.000 0.536 166 H N 1.472 120.511 119.070 -0.052 0.000 2.661 166 H HA 0.327 4.883 4.556 -0.000 0.000 0.290 166 H C -2.035 173.225 175.328 -0.113 0.000 1.082 166 H CA -2.376 53.630 56.048 -0.070 0.000 1.234 166 H CB 2.303 32.022 29.762 -0.070 0.000 1.387 166 H HN 0.018 nan 8.280 nan 0.000 0.476 167 P HA 0.094 nan 4.420 nan 0.000 0.255 167 P C 0.077 177.375 177.300 -0.003 0.000 1.427 167 P CA 0.090 63.209 63.100 0.032 0.000 0.863 167 P CB 0.031 31.747 31.700 0.027 0.000 1.444 168 R N -1.933 118.563 120.500 -0.007 0.000 2.508 168 R HA 0.580 4.920 4.340 -0.000 0.000 0.420 168 R C -0.414 175.679 176.300 -0.345 0.000 0.866 168 R CA -0.434 55.594 56.100 -0.120 0.000 1.103 168 R CB 0.119 30.456 30.300 0.062 0.000 1.657 168 R HN -0.054 nan 8.270 nan 0.000 0.562 169 A N 1.572 124.035 122.820 -0.594 0.000 2.331 169 A HA 0.641 4.961 4.320 -0.000 0.000 0.320 169 A C -1.214 175.973 177.584 -0.662 0.000 1.138 169 A CA -0.611 51.017 52.037 -0.681 0.000 0.790 169 A CB 0.696 19.021 19.000 -1.125 0.000 1.206 169 A HN 0.386 nan 8.150 nan 0.000 0.470 170 H N 2.052 121.069 119.070 -0.087 0.000 2.823 170 H HA 0.275 4.831 4.556 -0.000 0.000 0.332 170 H C -1.662 173.670 175.328 0.006 0.000 0.980 170 H CA -0.382 55.649 56.048 -0.030 0.000 1.286 170 H CB 1.489 31.214 29.762 -0.061 0.000 1.541 170 H HN 0.629 nan 8.280 nan 0.000 0.521 171 F N 4.385 124.338 119.950 0.006 0.000 2.438 171 F HA 0.286 4.813 4.527 -0.000 0.000 0.356 171 F C -0.795 174.996 175.800 -0.014 0.000 1.099 171 F CA -0.821 57.170 58.000 -0.016 0.000 1.185 171 F CB 0.490 39.481 39.000 -0.015 0.000 1.115 171 F HN 0.358 nan 8.300 nan 0.000 0.526 172 L N 6.943 127.677 121.223 -0.816 0.000 2.349 172 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 172 L C -1.249 175.115 176.870 -0.844 0.000 0.996 172 L CA -0.416 54.048 54.840 -0.627 0.000 0.825 172 L CB 1.182 43.010 42.059 -0.384 0.000 1.243 172 L HN 0.551 nan 8.230 nan 0.000 0.412 173 D N 4.219 124.291 120.400 -0.546 0.000 2.411 173 D HA 0.366 5.006 4.640 -0.000 0.000 0.225 173 D C 0.486 176.664 176.300 -0.203 0.000 1.156 173 D CA 0.149 53.957 54.000 -0.319 0.000 0.874 173 D CB 1.765 42.524 40.800 -0.069 0.000 1.034 173 D HN 0.706 nan 8.370 nan 0.000 0.502 174 A N 3.720 126.415 122.820 -0.207 0.000 2.278 174 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 174 A C 0.773 178.321 177.584 -0.061 0.000 1.213 174 A CA -0.282 51.673 52.037 -0.136 0.000 0.840 174 A CB -0.026 18.863 19.000 -0.184 0.000 0.866 174 A HN 0.438 nan 8.150 nan 0.000 0.489 175 D N 1.092 121.465 120.400 -0.045 0.000 2.336 175 D HA 0.201 4.841 4.640 -0.000 0.000 0.249 175 D C -1.241 174.917 176.300 -0.237 0.000 1.213 175 D CA -1.796 52.148 54.000 -0.093 0.000 0.870 175 D CB 1.211 42.038 40.800 0.045 0.000 1.076 175 D HN 0.158 nan 8.370 nan 0.000 0.483 176 P HA 0.170 nan 4.420 nan 0.000 0.241 176 P C 0.330 177.454 177.300 -0.293 0.000 1.191 176 P CA 0.211 63.106 63.100 -0.342 0.000 0.771 176 P CB 0.479 31.952 31.700 -0.378 0.000 0.929 177 G N -0.308 108.276 108.800 -0.360 0.000 2.565 177 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.156 177 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.156 177 G C 0.136 174.964 174.900 -0.120 0.000 1.074 177 G CA -0.498 44.512 45.100 -0.150 0.000 0.804 177 G HN -0.037 nan 8.290 nan 0.000 0.496 178 F N 0.304 120.240 119.950 -0.023 0.000 2.161 178 F HA 0.039 4.565 4.527 -0.000 0.000 0.300 178 F C 1.988 177.607 175.800 -0.302 0.000 1.089 178 F CA 0.990 58.917 58.000 -0.120 0.000 1.282 178 F CB -0.180 38.778 39.000 -0.070 0.000 1.010 178 F HN 0.173 nan 8.300 nan 0.000 0.485 179 V N 2.449 122.372 119.914 0.015 0.000 2.415 179 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 179 V C 0.391 176.466 176.094 -0.031 0.000 1.042 179 V CA -0.588 61.680 62.300 -0.054 0.000 1.000 179 V CB -0.538 31.302 31.823 0.029 0.000 1.015 179 V HN 0.125 nan 8.190 nan 0.000 0.478 180 H N 2.675 121.803 119.070 0.096 0.000 2.581 180 H HA 0.222 4.778 4.556 -0.000 0.000 0.369 180 H C 1.549 176.915 175.328 0.063 0.000 1.351 180 H CA -0.315 55.779 56.048 0.076 0.000 1.434 180 H CB 0.565 30.375 29.762 0.081 0.000 1.558 180 H HN 0.553 nan 8.280 nan 0.000 0.608 181 S N 0.156 115.977 115.700 0.201 0.000 2.383 181 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 181 S C 1.188 175.853 174.600 0.109 0.000 1.030 181 S CA 1.659 59.930 58.200 0.118 0.000 1.002 181 S CB -0.251 62.998 63.200 0.081 0.000 0.829 181 S HN 0.717 nan 8.310 nan 0.000 0.467 182 D N 0.239 120.718 120.400 0.132 0.000 2.349 182 D HA 0.206 4.845 4.640 -0.000 0.000 0.224 182 D C 1.192 177.568 176.300 0.125 0.000 1.029 182 D CA 0.697 54.766 54.000 0.116 0.000 0.879 182 D CB -0.777 40.093 40.800 0.117 0.000 0.906 182 D HN 0.388 nan 8.370 nan 0.000 0.528 183 G N -0.010 108.863 108.800 0.122 0.000 2.159 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 183 G C 0.418 175.369 174.900 0.084 0.000 0.977 183 G CA 0.617 45.778 45.100 0.101 0.000 0.652 183 G HN 0.832 nan 8.290 nan 0.000 0.531 184 T N -1.372 113.232 114.554 0.084 0.000 2.943 184 T HA 0.766 5.116 4.350 -0.000 0.000 0.284 184 T C 0.163 174.828 174.700 -0.057 0.000 1.015 184 T CA -0.923 61.168 62.100 -0.015 0.000 1.042 184 T CB 2.400 71.279 68.868 0.017 0.000 1.055 184 T HN 0.455 nan 8.240 nan 0.000 0.500 185 I N 2.163 122.687 120.570 -0.077 0.000 2.378 185 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 185 I C 0.623 176.815 176.117 0.125 0.000 0.992 185 I CA -0.832 60.443 61.300 -0.041 0.000 1.154 185 I CB 1.962 39.973 38.000 0.019 0.000 1.315 185 I HN 0.780 nan 8.210 nan 0.000 0.448 186 S N 5.278 121.061 115.700 0.139 0.000 2.548 186 S HA 0.036 4.505 4.470 -0.000 0.000 0.277 186 S C 1.481 176.138 174.600 0.095 0.000 1.315 186 S CA -0.441 57.895 58.200 0.227 0.000 1.050 186 S CB 0.391 63.793 63.200 0.336 0.000 0.918 186 S HN 0.736 nan 8.310 nan 0.000 0.497 187 H N 4.508 123.539 119.070 -0.065 0.000 2.543 187 H HA -0.063 4.493 4.556 -0.000 0.000 0.286 187 H C 0.908 176.109 175.328 -0.212 0.000 1.037 187 H CA 1.475 57.349 56.048 -0.290 0.000 1.250 187 H CB -0.449 29.113 29.762 -0.334 0.000 1.373 187 H HN 0.796 nan 8.280 nan 0.000 0.580 188 H N 0.707 119.514 119.070 -0.439 0.000 2.495 188 H HA -0.034 4.522 4.556 -0.000 0.000 0.287 188 H C 1.091 176.363 175.328 -0.093 0.000 1.033 188 H CA 1.086 56.960 56.048 -0.289 0.000 1.307 188 H CB 0.296 29.942 29.762 -0.193 0.000 1.401 188 H HN 0.510 nan 8.280 nan 0.000 0.555 189 D N -0.121 120.294 120.400 0.026 0.000 2.262 189 D HA 0.081 4.721 4.640 -0.000 0.000 0.212 189 D C 0.453 176.609 176.300 -0.239 0.000 0.964 189 D CA 0.576 54.557 54.000 -0.032 0.000 0.875 189 D CB 0.725 41.545 40.800 0.033 0.000 0.996 189 D HN 0.219 nan 8.370 nan 0.000 0.497 190 M N 0.992 120.423 119.600 -0.281 0.000 2.060 190 M HA 0.158 4.638 4.480 -0.000 0.000 0.275 190 M C -0.136 175.900 176.300 -0.441 0.000 0.919 190 M CA -0.697 54.354 55.300 -0.415 0.000 0.970 190 M CB 2.095 34.431 32.600 -0.441 0.000 1.670 190 M HN -0.070 nan 8.290 nan 0.000 0.440 191 Y N 0.858 121.012 120.300 -0.243 0.000 2.333 191 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 191 Y C 1.125 176.792 175.900 -0.389 0.000 1.144 191 Y CA 1.501 59.460 58.100 -0.235 0.000 1.228 191 Y CB -0.555 37.837 38.460 -0.113 0.000 0.985 191 Y HN 0.643 nan 8.280 nan 0.000 0.542 192 D N -2.548 117.496 120.400 -0.594 0.000 2.571 192 D HA -0.015 4.625 4.640 -0.000 0.000 0.239 192 D C -0.368 175.713 176.300 -0.365 0.000 1.267 192 D CA -0.835 52.916 54.000 -0.414 0.000 0.823 192 D CB -1.111 39.609 40.800 -0.133 0.000 1.056 192 D HN 0.420 nan 8.370 nan 0.000 0.494 193 Y N -0.904 119.292 120.300 -0.173 0.000 4.409 193 Y HA -0.263 4.287 4.550 -0.000 0.000 0.228 193 Y C 0.735 176.516 175.900 -0.198 0.000 1.108 193 Y CA 0.789 58.787 58.100 -0.169 0.000 1.955 193 Y CB -1.929 36.461 38.460 -0.115 0.000 1.615 193 Y HN 0.360 nan 8.280 nan 0.000 0.665 194 L N -1.994 119.095 121.223 -0.223 0.000 2.230 194 L HA 0.411 4.751 4.340 -0.000 0.000 0.164 194 L C 0.645 177.257 176.870 -0.430 0.000 1.237 194 L CA 0.509 55.188 54.840 -0.267 0.000 1.030 194 L CB 0.079 42.011 42.059 -0.213 0.000 2.103 194 L HN 0.099 nan 8.230 nan 0.000 0.490 195 H N 1.052 119.827 119.070 -0.491 0.000 2.690 195 H HA 0.516 5.072 4.556 -0.000 0.000 0.365 195 H C -0.561 174.392 175.328 -0.624 0.000 1.142 195 H CA 0.159 55.895 56.048 -0.519 0.000 1.417 195 H CB 0.454 29.883 29.762 -0.555 0.000 1.446 195 H HN 0.146 nan 8.280 nan 0.000 0.599 196 L N 2.128 123.104 121.223 -0.410 0.000 2.312 196 L HA 0.215 4.555 4.340 -0.000 0.000 0.281 196 L C 0.610 177.404 176.870 -0.127 0.000 1.070 196 L CA -0.645 53.895 54.840 -0.500 0.000 0.805 196 L CB 1.036 42.489 42.059 -1.010 0.000 1.174 196 L HN 0.745 nan 8.230 nan 0.000 0.434 197 S N 2.177 117.888 115.700 0.018 0.000 2.617 197 S HA 0.279 4.749 4.470 -0.000 0.000 0.259 197 S C 1.504 176.248 174.600 0.239 0.000 1.301 197 S CA 0.040 58.374 58.200 0.224 0.000 0.984 197 S CB 1.024 64.328 63.200 0.173 0.000 0.954 197 S HN 0.704 nan 8.310 nan 0.000 0.572 198 R N -0.133 120.517 120.500 0.250 0.000 2.103 198 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 198 R C 2.298 178.735 176.300 0.229 0.000 1.142 198 R CA 1.944 58.200 56.100 0.260 0.000 0.960 198 R CB -1.995 28.401 30.300 0.160 0.000 0.858 198 R HN 0.761 nan 8.270 nan 0.000 0.439 199 L N 0.294 121.618 121.223 0.167 0.000 2.131 199 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 199 L C 2.568 179.558 176.870 0.200 0.000 1.092 199 L CA 2.185 57.117 54.840 0.153 0.000 0.759 199 L CB -0.865 41.266 42.059 0.119 0.000 0.903 199 L HN 0.387 nan 8.230 nan 0.000 0.435 200 G N -1.916 106.984 108.800 0.167 0.000 2.394 200 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 200 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 200 G C 1.329 176.376 174.900 0.245 0.000 1.165 200 G CA 0.704 45.901 45.100 0.163 0.000 0.784 200 G HN 0.435 nan 8.290 nan 0.000 0.535 201 Y N 1.702 122.143 120.300 0.236 0.000 2.352 201 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 201 Y C 3.212 179.249 175.900 0.228 0.000 1.136 201 Y CA 1.250 59.505 58.100 0.259 0.000 1.227 201 Y CB -0.635 37.968 38.460 0.237 0.000 0.991 201 Y HN 0.128 nan 8.280 nan 0.000 0.545 202 T N 1.496 116.248 114.554 0.330 0.000 2.570 202 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 202 T C -0.259 174.545 174.700 0.174 0.000 1.071 202 T CA 2.238 64.462 62.100 0.206 0.000 1.172 202 T CB -1.406 67.547 68.868 0.141 0.000 0.864 202 T HN 0.276 nan 8.240 nan 0.000 0.421 203 P HA 0.055 nan 4.420 nan 0.000 0.219 203 P C 1.637 179.008 177.300 0.117 0.000 1.150 203 P CA 0.707 63.863 63.100 0.093 0.000 0.814 203 P CB -0.225 31.487 31.700 0.020 0.000 0.787 204 V N 0.632 120.677 119.914 0.218 0.000 2.237 204 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 204 V C 2.911 179.143 176.094 0.231 0.000 1.046 204 V CA 2.215 64.649 62.300 0.223 0.000 1.007 204 V CB -1.599 30.445 31.823 0.367 0.000 0.638 204 V HN 0.163 nan 8.190 nan 0.000 0.445 205 C N -0.555 118.953 119.300 0.347 0.000 2.440 205 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 205 C C 2.911 178.077 174.990 0.294 0.000 1.295 205 C CA 0.993 60.273 59.018 0.437 0.000 1.738 205 C CB -1.123 26.894 27.740 0.462 0.000 1.987 205 C HN 0.528 nan 8.230 nan 0.000 0.492 206 R N 1.365 121.957 120.500 0.154 0.000 2.073 206 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 206 R C 2.282 178.646 176.300 0.106 0.000 1.134 206 R CA 1.874 58.022 56.100 0.080 0.000 0.952 206 R CB -0.504 29.820 30.300 0.039 0.000 0.850 206 R HN 0.479 nan 8.270 nan 0.000 0.433 207 A N 0.525 123.393 122.820 0.080 0.000 1.883 207 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 207 A C 2.023 179.630 177.584 0.038 0.000 1.186 207 A CA 1.511 53.566 52.037 0.030 0.000 0.624 207 A CB -0.778 18.212 19.000 -0.017 0.000 0.822 207 A HN 0.363 nan 8.150 nan 0.000 0.444 208 L N -0.583 120.693 121.223 0.090 0.000 2.017 208 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 208 L C 2.443 179.429 176.870 0.193 0.000 1.073 208 L CA 2.768 57.666 54.840 0.097 0.000 0.745 208 L CB -0.920 41.223 42.059 0.139 0.000 0.894 208 L HN 0.658 nan 8.230 nan 0.000 0.432 209 H N -1.357 117.854 119.070 0.235 0.000 2.387 209 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 209 H C 2.230 177.574 175.328 0.025 0.000 1.099 209 H CA 1.671 57.809 56.048 0.151 0.000 1.315 209 H CB 0.088 29.791 29.762 -0.098 0.000 1.380 209 H HN 0.519 nan 8.280 nan 0.000 0.513 210 S N 0.093 115.831 115.700 0.062 0.000 2.351 210 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 210 S C 2.335 176.874 174.600 -0.102 0.000 1.035 210 S CA 1.336 59.522 58.200 -0.023 0.000 1.031 210 S CB -0.602 62.608 63.200 0.016 0.000 0.928 210 S HN 0.390 nan 8.310 nan 0.000 0.433 211 L N 1.429 122.599 121.223 -0.089 0.000 2.013 211 L HA -0.057 4.282 4.340 -0.000 0.000 0.212 211 L C 2.093 178.862 176.870 -0.168 0.000 1.073 211 L CA 1.747 56.505 54.840 -0.135 0.000 0.753 211 L CB -0.921 41.052 42.059 -0.143 0.000 0.890 211 L HN 0.319 nan 8.230 nan 0.000 0.432 212 L N -0.899 120.233 121.223 -0.152 0.000 2.042 212 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 212 L C 2.492 179.251 176.870 -0.185 0.000 1.076 212 L CA 1.430 56.175 54.840 -0.157 0.000 0.749 212 L CB -1.310 40.694 42.059 -0.091 0.000 0.893 212 L HN 0.291 nan 8.230 nan 0.000 0.432 213 L N -0.234 120.836 121.223 -0.255 0.000 2.046 213 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 213 L C 2.796 179.579 176.870 -0.144 0.000 1.077 213 L CA 1.901 56.605 54.840 -0.226 0.000 0.747 213 L CB -0.951 40.945 42.059 -0.273 0.000 0.896 213 L HN 0.469 nan 8.230 nan 0.000 0.432 214 R N 0.095 120.512 120.500 -0.138 0.000 2.070 214 R HA -0.162 4.177 4.340 -0.000 0.000 0.233 214 R C 2.280 178.510 176.300 -0.116 0.000 1.137 214 R CA 1.532 57.564 56.100 -0.114 0.000 0.945 214 R CB -0.822 29.409 30.300 -0.114 0.000 0.845 214 R HN 0.262 nan 8.270 nan 0.000 0.430 215 L N 0.464 121.596 121.223 -0.153 0.000 2.083 215 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 215 L C 1.294 178.112 176.870 -0.087 0.000 1.083 215 L CA 0.243 54.997 54.840 -0.144 0.000 0.752 215 L CB -0.555 41.384 42.059 -0.201 0.000 0.899 215 L HN 0.172 nan 8.230 nan 0.000 0.433 216 L N 0.000 121.171 121.223 -0.087 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 216 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502