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 2zch_1_P DATA FIRST_RESID 16 DATA SEQUENCE IVGGWEcEKH SQPWQVLVAS RGRAXVcGGV LVHPQWVLTA AHcIRNKSVI DATA SEQUENCE LLGRHSLFXH PEDTGQVFQV SHSFPHPLYP GDDSSHDLML LRLSEPAELT DATA SEQUENCE DAVKVMDLPT XXQEPALGTT cYASGWGSIE PEEFLTPKKL QcVDLHVISN DATA SEQUENCE DVcAQVHPQK VTKFMLcAGR GGKSTcSGDS GGPLVcNGXX XXVLQGITSW DATA SEQUENCE GSEPcALERP SLYTKVVHYR KWIKDTIVAN P 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.058 176.117 -0.099 0.000 1.063 16 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 16 I CB 0.000 37.884 38.000 -0.193 0.000 1.214 17 V N 5.029 124.902 119.914 -0.069 0.000 2.532 17 V HA 0.903 5.024 4.120 0.002 0.000 0.295 17 V C 0.995 177.070 176.094 -0.032 0.000 1.041 17 V CA 0.767 63.040 62.300 -0.045 0.000 0.926 17 V CB 1.261 33.067 31.823 -0.029 0.000 0.992 17 V HN 1.524 nan 8.190 nan 0.000 0.457 18 G N 3.438 112.233 108.800 -0.008 0.000 2.168 18 G HA2 -0.162 3.800 3.960 0.002 0.000 0.263 18 G HA3 -0.162 3.800 3.960 0.002 0.000 0.263 18 G C 0.678 175.613 174.900 0.059 0.000 0.977 18 G CA 0.578 45.694 45.100 0.025 0.000 0.659 18 G HN 1.745 nan 8.290 nan 0.000 0.533 19 G N -0.682 108.118 108.800 -0.001 0.000 2.531 19 G HA2 0.670 4.632 3.960 0.002 0.000 0.253 19 G HA3 0.670 4.632 3.960 0.002 0.000 0.253 19 G C 0.030 175.029 174.900 0.164 0.000 1.439 19 G CA -0.180 44.882 45.100 -0.062 0.000 1.056 19 G HN 1.375 nan 8.290 nan 0.000 0.555 20 W N -2.486 118.809 121.300 -0.008 0.000 3.047 20 W HA 0.670 5.331 4.660 0.002 0.000 0.341 20 W C -0.528 175.982 176.519 -0.016 0.000 1.225 20 W CA -1.265 56.077 57.345 -0.005 0.000 1.150 20 W CB 1.050 30.515 29.460 0.009 0.000 1.470 20 W HN 0.553 nan 8.180 nan 0.000 0.578 21 E N 1.759 122.114 120.200 0.258 0.000 2.220 21 E HA 0.224 4.575 4.350 0.002 0.000 0.272 21 E C -0.310 176.458 176.600 0.281 0.000 1.099 21 E CA -0.322 56.173 56.400 0.159 0.000 0.907 21 E CB 0.355 30.162 29.700 0.179 0.000 1.022 21 E HN 0.542 nan 8.360 nan 0.000 0.428 22 c N 4.648 123.314 118.600 0.111 0.000 2.665 22 c HA 0.002 4.574 4.570 0.002 0.000 0.416 22 c C 0.894 175.115 174.090 0.219 0.000 1.305 22 c CA -0.338 56.089 56.329 0.164 0.000 1.903 22 c CB -0.398 42.111 42.510 -0.001 0.000 2.704 22 c HN 0.723 nan 8.230 nan 0.000 0.629 23 E N 0.788 121.074 120.200 0.143 0.000 2.422 23 E HA -0.030 4.321 4.350 0.002 0.000 0.260 23 E C 0.831 177.371 176.600 -0.099 0.000 1.108 23 E CA -0.150 56.252 56.400 0.003 0.000 0.943 23 E CB 0.529 30.219 29.700 -0.016 0.000 0.961 23 E HN 0.503 nan 8.360 nan 0.000 0.443 24 K N 1.040 121.266 120.400 -0.290 0.000 1.991 24 K HA -0.176 4.146 4.320 0.002 0.000 0.212 24 K C 0.628 176.995 176.600 -0.388 0.000 1.049 24 K CA 1.770 57.731 56.287 -0.542 0.000 0.932 24 K CB -0.047 32.016 32.500 -0.729 0.000 0.717 24 K HN 0.478 nan 8.250 nan 0.000 0.441 25 H N -1.046 117.955 119.070 -0.114 0.000 2.481 25 H HA 0.185 4.743 4.556 0.002 0.000 0.273 25 H C 0.810 176.035 175.328 -0.172 0.000 1.145 25 H CA 0.069 56.044 56.048 -0.122 0.000 0.964 25 H CB 0.614 30.318 29.762 -0.095 0.000 1.722 25 H HN 0.231 nan 8.280 nan 0.000 0.573 26 S N 0.113 115.763 115.700 -0.083 0.000 2.428 26 S HA -0.093 4.378 4.470 0.002 0.000 0.230 26 S C 1.164 175.572 174.600 -0.321 0.000 1.014 26 S CA 0.530 58.660 58.200 -0.118 0.000 0.957 26 S CB 0.214 63.387 63.200 -0.045 0.000 0.784 26 S HN 0.320 nan 8.310 nan 0.000 0.499 27 Q N 1.235 120.757 119.800 -0.465 0.000 2.628 27 Q HA 0.306 4.647 4.340 0.002 0.000 0.397 27 Q C -2.209 173.112 176.000 -1.131 0.000 0.916 27 Q CA -1.721 53.491 55.803 -0.985 0.000 1.071 27 Q CB 0.981 29.419 28.738 -0.501 0.000 1.367 27 Q HN 0.435 nan 8.270 nan 0.000 0.404 28 P HA -0.117 nan 4.420 nan 0.000 0.234 28 P C 0.541 177.667 177.300 -0.290 0.000 1.167 28 P CA 0.758 63.577 63.100 -0.469 0.000 0.763 28 P CB -0.133 31.406 31.700 -0.268 0.000 0.835 29 W N -0.265 121.067 121.300 0.053 0.000 3.003 29 W HA 0.297 4.958 4.660 0.001 0.000 0.257 29 W C 0.757 177.322 176.519 0.076 0.000 1.308 29 W CA -0.482 56.898 57.345 0.058 0.000 1.529 29 W CB -1.521 27.965 29.460 0.044 0.000 1.115 29 W HN -0.127 nan 8.180 nan 0.000 0.659 30 Q N 2.920 122.669 119.800 -0.084 0.000 2.311 30 Q HA 0.306 4.647 4.340 0.002 0.000 0.272 30 Q C -0.183 175.925 176.000 0.179 0.000 1.012 30 Q CA -0.089 55.759 55.803 0.075 0.000 0.891 30 Q CB 1.089 29.762 28.738 -0.108 0.000 1.201 30 Q HN 0.252 nan 8.270 nan 0.000 0.391 31 V N 2.505 122.571 119.914 0.253 0.000 3.126 31 V HA 0.714 4.836 4.120 0.002 0.000 0.314 31 V C -1.503 174.806 176.094 0.358 0.000 1.138 31 V CA -1.182 61.285 62.300 0.278 0.000 1.034 31 V CB 2.154 34.096 31.823 0.198 0.000 1.075 31 V HN 0.789 nan 8.190 nan 0.000 0.442 32 L N 2.749 124.101 121.223 0.216 0.000 2.381 32 L HA 0.696 5.038 4.340 0.002 0.000 0.274 32 L C -1.008 175.880 176.870 0.031 0.000 0.988 32 L CA -0.424 54.472 54.840 0.093 0.000 0.824 32 L CB 1.858 43.732 42.059 -0.308 0.000 1.263 32 L HN 0.735 nan 8.230 nan 0.000 0.410 33 V N 4.444 124.386 119.914 0.048 0.000 2.394 33 V HA 0.758 4.879 4.120 0.002 0.000 0.282 33 V C 0.432 176.525 176.094 -0.001 0.000 1.031 33 V CA -0.503 61.814 62.300 0.029 0.000 0.881 33 V CB 1.205 33.053 31.823 0.041 0.000 0.982 33 V HN 0.918 nan 8.190 nan 0.000 0.451 34 A N 3.460 126.270 122.820 -0.016 0.000 2.374 34 A HA 0.823 5.144 4.320 0.002 0.000 0.317 34 A C 0.395 177.971 177.584 -0.013 0.000 1.094 34 A CA -0.266 51.755 52.037 -0.027 0.000 0.765 34 A CB 2.239 21.208 19.000 -0.053 0.000 1.268 34 A HN 0.655 nan 8.150 nan 0.000 0.438 35 S N -0.223 115.469 115.700 -0.012 0.000 2.860 35 S HA 0.209 4.681 4.470 0.002 0.000 0.181 35 S C 0.794 175.387 174.600 -0.011 0.000 0.763 35 S CA -0.073 58.122 58.200 -0.008 0.000 0.829 35 S CB 0.076 63.274 63.200 -0.003 0.000 0.793 35 S HN 0.600 nan 8.310 nan 0.000 0.614 36 R N 1.655 122.148 120.500 -0.013 0.000 4.518 36 R HA 0.258 4.599 4.340 0.002 0.000 0.243 36 R C 0.845 177.135 176.300 -0.016 0.000 1.720 36 R CA 0.540 56.632 56.100 -0.013 0.000 1.526 36 R CB -0.262 30.030 30.300 -0.012 0.000 1.425 36 R HN 0.733 nan 8.270 nan 0.000 0.787 37 G N 1.352 110.141 108.800 -0.020 0.000 2.228 37 G HA2 -0.359 3.603 3.960 0.002 0.000 0.270 37 G HA3 -0.359 3.603 3.960 0.002 0.000 0.270 37 G C 0.381 175.268 174.900 -0.023 0.000 0.976 37 G CA 0.365 45.451 45.100 -0.023 0.000 0.636 37 G HN 0.390 nan 8.290 nan 0.000 0.542 38 R N 0.478 120.966 120.500 -0.020 0.000 2.486 38 R HA 0.689 5.030 4.340 0.002 0.000 0.286 38 R C 0.746 177.032 176.300 -0.022 0.000 0.999 38 R CA 0.014 56.104 56.100 -0.017 0.000 0.993 38 R CB 1.281 31.569 30.300 -0.019 0.000 1.084 38 R HN 0.370 nan 8.270 nan 0.000 0.487 42 c N -0.227 118.419 118.600 0.077 0.000 3.292 42 c HA 0.698 5.270 4.570 0.002 0.000 0.338 42 c C 0.499 174.670 174.090 0.134 0.000 1.323 42 c CA -0.391 55.991 56.329 0.088 0.000 1.232 42 c CB 1.061 43.580 42.510 0.015 0.000 1.517 42 c HN 0.706 nan 8.230 nan 0.000 0.470 43 G N 0.072 108.962 108.800 0.150 0.000 2.528 43 G HA2 0.712 4.674 3.960 0.002 0.000 0.289 43 G HA3 0.712 4.674 3.960 0.002 0.000 0.289 43 G C -0.134 174.850 174.900 0.140 0.000 1.192 43 G CA 0.399 45.611 45.100 0.187 0.000 0.921 43 G HN 1.356 nan 8.290 nan 0.000 0.512 44 G N -2.260 106.641 108.800 0.168 0.000 2.687 44 G HA2 0.575 4.536 3.960 0.002 0.000 0.291 44 G HA3 0.575 4.536 3.960 0.002 0.000 0.291 44 G C -1.967 173.048 174.900 0.192 0.000 1.420 44 G CA -0.430 44.762 45.100 0.154 0.000 0.796 44 G HN 1.011 nan 8.290 nan 0.000 0.485 45 V N 0.498 120.526 119.914 0.190 0.000 2.612 45 V HA 0.335 4.457 4.120 0.002 0.000 0.301 45 V C -0.659 175.563 176.094 0.213 0.000 1.059 45 V CA -0.586 61.851 62.300 0.228 0.000 0.886 45 V CB 1.624 33.549 31.823 0.171 0.000 1.007 45 V HN 0.743 nan 8.190 nan 0.000 0.426 46 L N 6.686 128.062 121.223 0.254 0.000 2.515 46 L HA 0.222 4.563 4.340 0.002 0.000 0.281 46 L C 1.040 178.018 176.870 0.180 0.000 1.131 46 L CA 0.708 55.678 54.840 0.217 0.000 0.905 46 L CB 1.165 43.355 42.059 0.218 0.000 1.246 46 L HN 0.675 nan 8.230 nan 0.000 0.463 47 V N 1.513 121.532 119.914 0.174 0.000 3.660 47 V HA 0.373 4.494 4.120 0.002 0.000 0.276 47 V C 0.585 176.725 176.094 0.076 0.000 1.317 47 V CA 0.103 62.470 62.300 0.111 0.000 1.097 47 V CB -0.744 31.162 31.823 0.138 0.000 0.863 47 V HN 0.774 nan 8.190 nan 0.000 0.438 48 H N -0.342 118.809 119.070 0.136 0.000 3.042 48 H HA 0.328 4.885 4.556 0.002 0.000 0.346 48 H C -2.427 172.986 175.328 0.141 0.000 1.294 48 H CA -0.523 55.606 56.048 0.135 0.000 1.141 48 H CB 2.391 32.252 29.762 0.166 0.000 1.872 48 H HN -0.173 nan 8.280 nan 0.000 0.541 49 P HA -0.148 nan 4.420 nan 0.000 0.218 49 P C 0.814 178.124 177.300 0.017 0.000 1.146 49 P CA 1.453 64.611 63.100 0.097 0.000 0.813 49 P CB 0.581 32.327 31.700 0.077 0.000 0.778 50 Q N -2.359 117.487 119.800 0.077 0.000 2.179 50 Q HA 0.112 4.453 4.340 0.002 0.000 0.213 50 Q C -0.903 174.845 176.000 -0.420 0.000 0.833 50 Q CA -0.207 55.485 55.803 -0.185 0.000 0.990 50 Q CB 0.354 28.964 28.738 -0.214 0.000 1.132 50 Q HN 0.137 nan 8.270 nan 0.000 0.493 51 W N -0.303 120.998 121.300 0.003 0.000 2.957 51 W HA 0.507 5.168 4.660 0.001 0.000 0.336 51 W C -0.943 175.607 176.519 0.053 0.000 1.087 51 W CA -0.586 56.767 57.345 0.013 0.000 1.235 51 W CB 1.409 30.858 29.460 -0.019 0.000 1.399 51 W HN -0.333 nan 8.180 nan 0.000 0.480 52 V N 4.220 124.288 119.914 0.257 0.000 2.628 52 V HA 0.497 4.618 4.120 0.002 0.000 0.306 52 V C -0.933 175.300 176.094 0.230 0.000 1.045 52 V CA -1.092 61.334 62.300 0.209 0.000 0.905 52 V CB 1.767 33.676 31.823 0.144 0.000 0.997 52 V HN 0.354 nan 8.190 nan 0.000 0.436 53 L N 4.845 126.185 121.223 0.196 0.000 2.307 53 L HA 0.850 5.191 4.340 0.002 0.000 0.284 53 L C 0.313 177.264 176.870 0.136 0.000 1.023 53 L CA 0.689 55.636 54.840 0.179 0.000 0.810 53 L CB 1.778 43.934 42.059 0.162 0.000 1.231 53 L HN 0.999 nan 8.230 nan 0.000 0.423 54 T N 1.214 115.833 114.554 0.109 0.000 2.591 54 T HA 0.873 5.225 4.350 0.002 0.000 0.274 54 T C -0.364 174.328 174.700 -0.014 0.000 0.945 54 T CA -0.420 61.709 62.100 0.048 0.000 1.087 54 T CB 0.575 69.457 68.868 0.024 0.000 1.416 54 T HN 0.708 nan 8.240 nan 0.000 0.514 55 A N -0.191 122.564 122.820 -0.108 0.000 2.304 55 A HA 0.774 5.095 4.320 0.002 0.000 0.301 55 A C 1.571 178.997 177.584 -0.263 0.000 1.132 55 A CA -0.182 51.724 52.037 -0.219 0.000 0.819 55 A CB 0.173 18.953 19.000 -0.366 0.000 1.094 55 A HN 1.322 nan 8.150 nan 0.000 0.492 56 A N 1.059 123.682 122.820 -0.330 0.000 1.933 56 A HA -0.143 4.179 4.320 0.002 0.000 0.218 56 A C 1.728 179.190 177.584 -0.204 0.000 1.175 56 A CA 1.691 53.533 52.037 -0.325 0.000 0.628 56 A CB -1.011 17.606 19.000 -0.639 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -1.672 117.250 119.070 -0.246 0.000 2.567 57 H HA -0.022 4.536 4.556 0.002 0.000 0.276 57 H C 0.970 176.308 175.328 0.017 0.000 1.016 57 H CA 1.151 57.194 56.048 -0.009 0.000 1.186 57 H CB -0.729 29.061 29.762 0.047 0.000 1.351 57 H HN 0.406 nan 8.280 nan 0.000 0.605 58 c N 1.432 119.873 118.600 -0.266 0.000 2.673 58 c HA 0.307 4.878 4.570 0.002 0.000 0.274 58 c C 1.329 175.398 174.090 -0.036 0.000 1.276 58 c CA -0.782 55.457 56.329 -0.150 0.000 1.701 58 c CB -1.698 40.705 42.510 -0.179 0.000 1.836 58 c HN 0.519 nan 8.230 nan 0.000 0.596 59 I N 2.525 123.096 120.570 0.001 0.000 2.618 59 I HA 0.190 4.361 4.170 0.002 0.000 0.284 59 I C 0.193 176.327 176.117 0.029 0.000 1.146 59 I CA 0.944 62.259 61.300 0.025 0.000 1.425 59 I CB 0.070 38.101 38.000 0.051 0.000 1.383 59 I HN 0.211 nan 8.210 nan 0.000 0.562 60 R N 4.850 125.363 120.500 0.021 0.000 2.912 60 R HA 0.353 4.694 4.340 0.002 0.000 0.262 60 R C 0.459 176.769 176.300 0.016 0.000 1.057 60 R CA -0.770 55.341 56.100 0.018 0.000 0.981 60 R CB 0.784 31.091 30.300 0.012 0.000 1.201 60 R HN 0.671 nan 8.270 nan 0.000 0.484 61 N N 0.506 119.213 118.700 0.012 0.000 2.039 61 N HA -0.108 4.633 4.740 0.002 0.000 0.193 61 N C -0.226 175.288 175.510 0.006 0.000 1.044 61 N CA 1.452 54.508 53.050 0.009 0.000 0.847 61 N CB 0.182 38.672 38.487 0.005 0.000 1.030 61 N HN 0.154 nan 8.380 nan 0.000 0.422 62 K N -0.231 120.172 120.400 0.004 0.000 2.400 62 K HA 0.564 4.885 4.320 0.002 0.000 0.246 62 K C -1.290 175.313 176.600 0.004 0.000 0.995 62 K CA -0.654 55.635 56.287 0.003 0.000 0.840 62 K CB 2.466 34.965 32.500 -0.001 0.000 1.293 62 K HN -0.104 nan 8.250 nan 0.000 0.445 63 S N 0.188 115.892 115.700 0.007 0.000 2.543 63 S HA 0.432 4.903 4.470 0.002 0.000 0.274 63 S C -1.130 173.478 174.600 0.014 0.000 1.149 63 S CA -0.978 57.228 58.200 0.009 0.000 0.866 63 S CB 1.717 64.926 63.200 0.014 0.000 1.111 63 S HN 0.439 nan 8.310 nan 0.000 0.457 64 V N -0.402 119.519 119.914 0.011 0.000 3.158 64 V HA 0.787 4.908 4.120 0.002 0.000 0.315 64 V C -0.892 175.219 176.094 0.027 0.000 1.148 64 V CA -0.900 61.413 62.300 0.020 0.000 1.042 64 V CB 1.593 33.415 31.823 -0.002 0.000 1.101 64 V HN 0.884 nan 8.190 nan 0.000 0.448 65 I N 2.759 123.360 120.570 0.053 0.000 2.548 65 I HA 0.416 4.588 4.170 0.002 0.000 0.287 65 I C -1.452 174.705 176.117 0.066 0.000 1.103 65 I CA -0.606 60.739 61.300 0.076 0.000 1.049 65 I CB 2.098 40.173 38.000 0.125 0.000 1.232 65 I HN 0.536 nan 8.210 nan 0.000 0.429 66 L N 6.254 127.488 121.223 0.019 0.000 2.346 66 L HA 0.720 5.061 4.340 0.002 0.000 0.276 66 L C -0.767 176.139 176.870 0.061 0.000 1.006 66 L CA -0.676 54.164 54.840 0.001 0.000 0.817 66 L CB 1.075 43.084 42.059 -0.083 0.000 1.272 66 L HN 0.477 nan 8.230 nan 0.000 0.421 67 L N 1.091 122.368 121.223 0.090 0.000 2.298 67 L HA 0.773 5.114 4.340 0.002 0.000 0.268 67 L C 1.153 178.075 176.870 0.086 0.000 1.010 67 L CA -0.734 54.178 54.840 0.121 0.000 0.812 67 L CB 1.351 43.503 42.059 0.154 0.000 1.331 67 L HN 0.870 nan 8.230 nan 0.000 0.450 68 G N 0.671 109.520 108.800 0.080 0.000 2.225 68 G HA2 -0.216 3.746 3.960 0.002 0.000 0.267 68 G HA3 -0.216 3.746 3.960 0.002 0.000 0.267 68 G C 0.131 175.091 174.900 0.099 0.000 1.024 68 G CA 0.015 45.141 45.100 0.043 0.000 0.784 68 G HN 0.432 nan 8.290 nan 0.000 0.507 69 R N -1.250 119.351 120.500 0.169 0.000 2.514 69 R HA 0.600 4.941 4.340 0.002 0.000 0.301 69 R C 0.475 176.991 176.300 0.360 0.000 0.962 69 R CA -0.522 55.702 56.100 0.208 0.000 0.882 69 R CB 1.580 31.941 30.300 0.102 0.000 1.143 69 R HN 0.479 nan 8.270 nan 0.000 0.452 70 H N -0.173 119.030 119.070 0.223 0.000 2.426 70 H HA 0.229 4.787 4.556 0.002 0.000 0.286 70 H C -0.092 175.392 175.328 0.261 0.000 0.990 70 H CA 0.476 56.652 56.048 0.213 0.000 1.237 70 H CB 0.796 30.625 29.762 0.111 0.000 1.466 70 H HN 0.425 nan 8.280 nan 0.000 0.525 71 S N 0.503 116.322 115.700 0.198 0.000 2.475 71 S HA 0.219 4.690 4.470 0.002 0.000 0.281 71 S C 1.148 175.719 174.600 -0.048 0.000 1.198 71 S CA -0.606 57.656 58.200 0.103 0.000 1.063 71 S CB 0.442 63.746 63.200 0.173 0.000 0.972 71 S HN 0.456 nan 8.310 nan 0.000 0.486 72 L N 4.044 125.088 121.223 -0.298 0.000 2.217 72 L HA 0.124 4.465 4.340 0.002 0.000 0.211 72 L C 0.110 176.666 176.870 -0.523 0.000 1.107 72 L CA 0.676 55.130 54.840 -0.643 0.000 0.783 72 L CB -0.146 41.219 42.059 -1.157 0.000 0.919 72 L HN 0.524 nan 8.230 nan 0.000 0.442 76 P HA 0.032 nan 4.420 nan 0.000 0.266 76 P C -0.207 177.132 177.300 0.066 0.000 1.195 76 P CA 0.082 63.206 63.100 0.041 0.000 0.768 76 P CB 1.467 33.166 31.700 -0.002 0.000 0.838 77 E N 0.820 121.059 120.200 0.065 0.000 2.242 77 E HA 0.133 4.484 4.350 0.002 0.000 0.275 77 E C 0.143 176.769 176.600 0.043 0.000 1.002 77 E CA -0.432 56.012 56.400 0.074 0.000 0.841 77 E CB 0.331 30.097 29.700 0.109 0.000 1.109 77 E HN 0.398 nan 8.360 nan 0.000 0.394 78 D N 0.659 121.083 120.400 0.040 0.000 2.494 78 D HA -0.047 4.594 4.640 0.002 0.000 0.249 78 D C 0.569 176.877 176.300 0.013 0.000 1.223 78 D CA 0.189 54.202 54.000 0.020 0.000 0.865 78 D CB 0.005 40.817 40.800 0.020 0.000 0.974 78 D HN 0.315 nan 8.370 nan 0.000 0.491 79 T N -1.912 112.652 114.554 0.017 0.000 3.058 79 T HA 0.292 4.644 4.350 0.002 0.000 0.278 79 T C 0.862 175.556 174.700 -0.010 0.000 0.974 79 T CA 0.013 62.108 62.100 -0.008 0.000 0.893 79 T CB -0.094 68.761 68.868 -0.022 0.000 1.138 79 T HN 0.250 nan 8.240 nan 0.000 0.529 80 G N 1.038 109.837 108.800 -0.002 0.000 2.527 80 G HA2 0.560 4.521 3.960 0.002 0.000 0.248 80 G HA3 0.560 4.521 3.960 0.002 0.000 0.248 80 G C -0.858 174.013 174.900 -0.048 0.000 1.231 80 G CA -0.157 44.935 45.100 -0.014 0.000 0.838 80 G HN 0.528 nan 8.290 nan 0.000 0.570 81 Q N -0.967 118.797 119.800 -0.060 0.000 2.389 81 Q HA 0.570 4.911 4.340 0.002 0.000 0.277 81 Q C -1.418 174.441 176.000 -0.235 0.000 1.082 81 Q CA -0.838 54.869 55.803 -0.159 0.000 0.810 81 Q CB 3.197 31.910 28.738 -0.041 0.000 1.374 81 Q HN 0.449 nan 8.270 nan 0.000 0.422 82 V N 2.357 121.976 119.914 -0.492 0.000 2.789 82 V HA 0.783 4.905 4.120 0.002 0.000 0.311 82 V C -1.935 173.733 176.094 -0.710 0.000 1.073 82 V CA -0.384 61.673 62.300 -0.404 0.000 0.921 82 V CB 1.552 33.234 31.823 -0.236 0.000 1.009 82 V HN 0.684 nan 8.190 nan 0.000 0.426 83 F N 2.795 122.731 119.950 -0.023 0.000 2.631 83 F HA 0.549 5.077 4.527 0.002 0.000 0.308 83 F C -0.066 175.716 175.800 -0.030 0.000 1.097 83 F CA -0.705 57.279 58.000 -0.026 0.000 0.952 83 F CB 2.225 41.209 39.000 -0.028 0.000 1.307 83 F HN 0.412 nan 8.300 nan 0.000 0.450 84 Q N 1.282 121.196 119.800 0.191 0.000 2.230 84 Q HA 0.546 4.888 4.340 0.002 0.000 0.248 84 Q C -0.869 175.168 176.000 0.061 0.000 0.915 84 Q CA -1.024 54.831 55.803 0.087 0.000 0.900 84 Q CB 2.499 31.266 28.738 0.049 0.000 1.229 84 Q HN 0.376 nan 8.270 nan 0.000 0.439 85 V N 2.293 122.225 119.914 0.030 0.000 2.439 85 V HA -0.051 4.071 4.120 0.002 0.000 0.271 85 V C 1.326 177.417 176.094 -0.006 0.000 1.040 85 V CA 0.566 62.866 62.300 0.000 0.000 1.002 85 V CB 1.061 32.890 31.823 0.009 0.000 1.000 85 V HN 0.974 nan 8.190 nan 0.000 0.477 86 S N 4.110 119.793 115.700 -0.029 0.000 2.357 86 S HA -0.038 4.433 4.470 0.002 0.000 0.221 86 S C 0.659 175.286 174.600 0.046 0.000 1.031 86 S CA 0.852 59.044 58.200 -0.013 0.000 0.982 86 S CB -0.052 63.123 63.200 -0.042 0.000 0.853 86 S HN 0.883 nan 8.310 nan 0.000 0.458 87 H N -0.391 118.613 119.070 -0.112 0.000 3.086 87 H HA 0.434 4.991 4.556 0.002 0.000 0.353 87 H C -1.619 173.559 175.328 -0.251 0.000 1.134 87 H CA -0.750 55.174 56.048 -0.206 0.000 1.248 87 H CB 1.558 31.173 29.762 -0.245 0.000 1.878 87 H HN 0.239 nan 8.280 nan 0.000 0.527 88 S N 3.412 118.871 115.700 -0.402 0.000 2.541 88 S HA 0.360 4.831 4.470 0.002 0.000 0.283 88 S C -0.891 173.302 174.600 -0.678 0.000 1.196 88 S CA -0.481 57.526 58.200 -0.321 0.000 1.062 88 S CB 0.416 63.551 63.200 -0.109 0.000 1.009 88 S HN 0.377 nan 8.310 nan 0.000 0.502 89 F N 3.474 123.408 119.950 -0.028 0.000 2.622 89 F HA 0.311 4.839 4.527 0.003 0.000 0.338 89 F C -2.235 173.723 175.800 0.263 0.000 1.334 89 F CA -1.962 56.074 58.000 0.060 0.000 1.179 89 F CB 0.971 40.015 39.000 0.073 0.000 1.471 89 F HN 0.292 nan 8.300 nan 0.000 0.576 90 P HA -0.077 nan 4.420 nan 0.000 0.269 90 P C -0.195 177.267 177.300 0.270 0.000 1.209 90 P CA 0.127 63.374 63.100 0.245 0.000 0.776 90 P CB 0.781 32.575 31.700 0.157 0.000 0.876 91 H N 4.137 123.192 119.070 -0.025 0.000 2.886 91 H HA 0.057 4.614 4.556 0.002 0.000 0.329 91 H C -1.360 173.899 175.328 -0.116 0.000 1.044 91 H CA -1.109 54.728 56.048 -0.351 0.000 1.456 91 H CB 0.683 30.018 29.762 -0.711 0.000 1.464 91 H HN 0.213 nan 8.280 nan 0.000 0.573 92 P HA -0.111 nan 4.420 nan 0.000 0.225 92 P C 1.151 178.407 177.300 -0.072 0.000 1.148 92 P CA 0.415 63.431 63.100 -0.140 0.000 0.779 92 P CB 0.396 31.985 31.700 -0.186 0.000 0.780 93 L N -2.751 118.462 121.223 -0.016 0.000 2.592 93 L HA 0.186 4.527 4.340 0.002 0.000 0.227 93 L C 0.491 177.412 176.870 0.086 0.000 1.127 93 L CA -0.570 54.229 54.840 -0.068 0.000 0.884 93 L CB -1.518 40.273 42.059 -0.447 0.000 1.065 93 L HN -0.026 nan 8.230 nan 0.000 0.457 94 Y N 1.608 121.942 120.300 0.057 0.000 2.299 94 Y HA 0.447 4.999 4.550 0.002 0.000 0.326 94 Y C -1.656 174.267 175.900 0.038 0.000 1.164 94 Y CA -3.177 54.965 58.100 0.070 0.000 1.234 94 Y CB 0.264 38.762 38.460 0.063 0.000 1.219 94 Y HN 0.029 nan 8.280 nan 0.000 0.497 95 P HA 0.051 nan 4.420 nan 0.000 0.265 95 P C 0.506 177.783 177.300 -0.038 0.000 1.167 95 P CA 1.978 65.058 63.100 -0.033 0.000 0.760 95 P CB 0.263 31.956 31.700 -0.011 0.000 0.783 96 G N 1.237 110.023 108.800 -0.023 0.000 2.200 96 G HA2 -0.271 3.691 3.960 0.002 0.000 0.268 96 G HA3 -0.271 3.691 3.960 0.002 0.000 0.268 96 G C -0.040 174.834 174.900 -0.044 0.000 0.986 96 G CA 0.211 45.299 45.100 -0.020 0.000 0.677 96 G HN 0.576 nan 8.290 nan 0.000 0.532 97 D N 0.563 120.911 120.400 -0.086 0.000 2.389 97 D HA 0.435 5.077 4.640 0.002 0.000 0.247 97 D C -0.019 176.218 176.300 -0.105 0.000 1.128 97 D CA 0.066 53.995 54.000 -0.117 0.000 0.884 97 D CB 1.037 41.726 40.800 -0.184 0.000 1.194 97 D HN 0.150 nan 8.370 nan 0.000 0.441 98 D N 0.167 120.523 120.400 -0.074 0.000 2.460 98 D HA 0.103 4.744 4.640 0.002 0.000 0.232 98 D C 0.006 176.293 176.300 -0.021 0.000 1.079 98 D CA -0.577 53.411 54.000 -0.020 0.000 0.864 98 D CB 0.534 41.342 40.800 0.014 0.000 1.048 98 D HN 0.161 nan 8.370 nan 0.000 0.523 99 S N 1.370 117.079 115.700 0.014 0.000 2.614 99 S HA 0.139 4.611 4.470 0.002 0.000 0.230 99 S C 0.624 175.360 174.600 0.227 0.000 0.952 99 S CA -0.597 57.668 58.200 0.109 0.000 0.949 99 S CB -0.200 63.027 63.200 0.046 0.000 0.786 99 S HN 0.210 nan 8.310 nan 0.000 0.478 100 S N 2.961 118.732 115.700 0.118 0.000 2.571 100 S HA -0.001 4.471 4.470 0.002 0.000 0.298 100 S C 0.499 175.072 174.600 -0.045 0.000 1.280 100 S CA 0.448 58.615 58.200 -0.054 0.000 1.052 100 S CB -0.268 62.811 63.200 -0.202 0.000 0.799 100 S HN 0.753 nan 8.310 nan 0.000 0.501 101 H N -1.158 117.931 119.070 0.032 0.000 3.132 101 H HA -0.136 4.422 4.556 0.002 0.000 0.237 101 H C -0.189 174.990 175.328 -0.247 0.000 1.189 101 H CA 0.771 56.697 56.048 -0.202 0.000 1.129 101 H CB -1.700 27.920 29.762 -0.236 0.000 1.225 101 H HN 0.652 nan 8.280 nan 0.000 0.323 102 D N 1.239 121.563 120.400 -0.126 0.000 2.429 102 D HA 0.380 5.021 4.640 0.002 0.000 0.253 102 D C -0.028 176.061 176.300 -0.351 0.000 1.294 102 D CA 0.130 53.870 54.000 -0.433 0.000 1.063 102 D CB -0.283 40.429 40.800 -0.146 0.000 1.096 102 D HN 0.257 nan 8.370 nan 0.000 0.516 103 L N 3.424 124.418 121.223 -0.382 0.000 2.591 103 L HA 0.568 4.909 4.340 0.002 0.000 0.257 103 L C -1.844 174.980 176.870 -0.076 0.000 0.935 103 L CA -0.583 54.105 54.840 -0.253 0.000 0.873 103 L CB 1.759 43.535 42.059 -0.471 0.000 1.397 103 L HN 0.375 nan 8.230 nan 0.000 0.414 104 M N 4.143 123.813 119.600 0.116 0.000 2.471 104 M HA 0.581 5.063 4.480 0.002 0.000 0.284 104 M C -2.226 174.295 176.300 0.368 0.000 1.203 104 M CA -0.489 54.990 55.300 0.298 0.000 0.915 104 M CB 1.992 34.678 32.600 0.144 0.000 1.734 104 M HN 0.570 nan 8.290 nan 0.000 0.485 105 L N 3.701 125.201 121.223 0.462 0.000 2.325 105 L HA 0.638 4.979 4.340 0.002 0.000 0.278 105 L C -1.487 175.644 176.870 0.436 0.000 1.023 105 L CA -0.984 54.094 54.840 0.397 0.000 0.811 105 L CB 1.929 44.132 42.059 0.241 0.000 1.249 105 L HN 0.570 nan 8.230 nan 0.000 0.431 106 L N 4.185 125.613 121.223 0.341 0.000 2.349 106 L HA 0.479 4.820 4.340 0.002 0.000 0.278 106 L C -0.196 176.659 176.870 -0.025 0.000 0.996 106 L CA -0.127 54.820 54.840 0.179 0.000 0.825 106 L CB 1.543 43.669 42.059 0.111 0.000 1.243 106 L HN 0.496 nan 8.230 nan 0.000 0.412 107 R N 3.946 124.309 120.500 -0.229 0.000 2.368 107 R HA 0.665 5.007 4.340 0.002 0.000 0.302 107 R C -1.133 174.918 176.300 -0.415 0.000 1.002 107 R CA -0.629 55.005 56.100 -0.778 0.000 0.929 107 R CB 0.910 30.639 30.300 -0.951 0.000 1.073 107 R HN 0.590 nan 8.270 nan 0.000 0.464 108 L N 2.587 123.533 121.223 -0.463 0.000 2.343 108 L HA 0.236 4.578 4.340 0.002 0.000 0.275 108 L C 1.743 178.461 176.870 -0.253 0.000 1.056 108 L CA -0.545 54.118 54.840 -0.295 0.000 0.804 108 L CB 1.744 43.559 42.059 -0.407 0.000 1.203 108 L HN 0.801 nan 8.230 nan 0.000 0.440 109 S N 0.680 116.315 115.700 -0.109 0.000 2.422 109 S HA -0.187 4.284 4.470 0.002 0.000 0.248 109 S C 0.556 175.099 174.600 -0.094 0.000 1.069 109 S CA 1.572 59.748 58.200 -0.039 0.000 1.214 109 S CB -0.138 63.128 63.200 0.109 0.000 1.122 109 S HN 0.621 nan 8.310 nan 0.000 0.432 110 E N -0.017 120.085 120.200 -0.163 0.000 2.369 110 E HA 0.437 4.788 4.350 0.002 0.000 0.270 110 E C -2.895 173.421 176.600 -0.473 0.000 0.909 110 E CA -2.442 53.842 56.400 -0.192 0.000 0.775 110 E CB 1.214 30.916 29.700 0.004 0.000 1.270 110 E HN 0.092 nan 8.360 nan 0.000 0.445 111 P HA 0.157 nan 4.420 nan 0.000 0.275 111 P C -0.641 176.457 177.300 -0.338 0.000 1.227 111 P CA -0.206 62.708 63.100 -0.310 0.000 0.781 111 P CB 0.597 32.231 31.700 -0.110 0.000 0.906 112 A N 2.604 125.206 122.820 -0.363 0.000 2.406 112 A HA 0.105 4.427 4.320 0.002 0.000 0.243 112 A C 0.426 178.052 177.584 0.071 0.000 1.082 112 A CA -0.356 51.648 52.037 -0.056 0.000 0.786 112 A CB -0.235 18.805 19.000 0.066 0.000 1.029 112 A HN 0.645 nan 8.150 nan 0.000 0.495 113 E N 1.033 121.325 120.200 0.152 0.000 2.229 113 E HA 0.350 4.702 4.350 0.002 0.000 0.283 113 E C -1.322 175.321 176.600 0.072 0.000 1.030 113 E CA -0.570 55.887 56.400 0.095 0.000 0.836 113 E CB 0.353 30.108 29.700 0.092 0.000 1.068 113 E HN 0.444 nan 8.360 nan 0.000 0.401 114 L N 5.455 126.708 121.223 0.051 0.000 2.325 114 L HA 0.145 4.487 4.340 0.002 0.000 0.284 114 L C 0.871 177.755 176.870 0.024 0.000 1.089 114 L CA 0.415 55.279 54.840 0.041 0.000 0.836 114 L CB 0.714 42.796 42.059 0.039 0.000 1.184 114 L HN 0.700 nan 8.230 nan 0.000 0.444 115 T N -1.908 112.649 114.554 0.006 0.000 2.766 115 T HA 0.358 4.710 4.350 0.002 0.000 0.245 115 T C 0.475 175.151 174.700 -0.041 0.000 1.045 115 T CA -0.442 61.645 62.100 -0.021 0.000 1.038 115 T CB 0.687 69.531 68.868 -0.041 0.000 2.089 115 T HN 0.405 nan 8.240 nan 0.000 0.546 116 D N -0.030 120.315 120.400 -0.092 0.000 2.407 116 D HA 0.362 5.003 4.640 0.002 0.000 0.208 116 D C 1.462 177.608 176.300 -0.258 0.000 1.083 116 D CA 0.295 54.230 54.000 -0.108 0.000 0.844 116 D CB 0.460 41.225 40.800 -0.058 0.000 0.967 116 D HN 0.590 nan 8.370 nan 0.000 0.506 117 A N 0.354 122.950 122.820 -0.374 0.000 2.348 117 A HA 0.300 4.621 4.320 0.002 0.000 0.224 117 A C 0.550 178.031 177.584 -0.171 0.000 1.227 117 A CA 0.136 51.902 52.037 -0.452 0.000 0.885 117 A CB 0.767 19.431 19.000 -0.560 0.000 0.933 117 A HN 0.012 nan 8.150 nan 0.000 0.506 118 V N 1.026 120.884 119.914 -0.093 0.000 2.488 118 V HA 0.410 4.531 4.120 0.002 0.000 0.293 118 V C -0.708 175.407 176.094 0.035 0.000 1.027 118 V CA -0.555 61.742 62.300 -0.005 0.000 0.862 118 V CB 1.483 33.327 31.823 0.035 0.000 1.008 118 V HN 0.423 nan 8.190 nan 0.000 0.428 119 K N 2.883 123.334 120.400 0.085 0.000 2.536 119 K HA 0.712 5.034 4.320 0.002 0.000 0.269 119 K C -1.340 175.406 176.600 0.243 0.000 0.965 119 K CA -0.904 55.471 56.287 0.147 0.000 0.860 119 K CB 3.028 35.633 32.500 0.174 0.000 1.423 119 K HN 0.298 nan 8.250 nan 0.000 0.438 120 V N 2.001 122.022 119.914 0.178 0.000 2.732 120 V HA 0.239 4.360 4.120 0.002 0.000 0.297 120 V C -0.058 176.108 176.094 0.120 0.000 1.060 120 V CA -0.415 61.963 62.300 0.131 0.000 1.038 120 V CB 1.170 32.986 31.823 -0.012 0.000 1.003 120 V HN 0.694 nan 8.190 nan 0.000 0.481 121 M N 3.753 123.350 119.600 -0.006 0.000 2.300 121 M HA 0.451 4.932 4.480 0.002 0.000 0.348 121 M C -0.631 175.530 176.300 -0.231 0.000 1.151 121 M CA -0.088 55.020 55.300 -0.321 0.000 1.046 121 M CB 0.873 33.061 32.600 -0.686 0.000 1.647 121 M HN 0.632 nan 8.290 nan 0.000 0.451 122 D N 4.003 124.261 120.400 -0.237 0.000 2.345 122 D HA 0.303 4.945 4.640 0.002 0.000 0.247 122 D C -0.542 175.675 176.300 -0.137 0.000 1.108 122 D CA -0.122 53.784 54.000 -0.157 0.000 0.894 122 D CB 0.588 41.312 40.800 -0.127 0.000 1.203 122 D HN 0.398 nan 8.370 nan 0.000 0.430 123 L N 3.130 124.305 121.223 -0.081 0.000 2.453 123 L HA 0.371 4.712 4.340 0.002 0.000 0.261 123 L C -1.791 175.054 176.870 -0.043 0.000 1.179 123 L CA -1.748 53.066 54.840 -0.044 0.000 0.813 123 L CB -0.422 41.637 42.059 -0.001 0.000 1.110 123 L HN 0.332 nan 8.230 nan 0.000 0.466 124 P HA 0.277 nan 4.420 nan 0.000 0.278 124 P C -0.419 176.867 177.300 -0.024 0.000 1.266 124 P CA -0.283 62.796 63.100 -0.034 0.000 0.807 124 P CB 1.086 32.766 31.700 -0.034 0.000 1.094 129 E N 0.745 120.910 120.200 -0.058 0.000 7.581 129 E HA -0.040 4.311 4.350 0.002 0.000 0.426 129 E C -2.949 173.623 176.600 -0.047 0.000 0.500 129 E CA 0.273 56.633 56.400 -0.067 0.000 0.975 129 E CB -1.174 28.470 29.700 -0.093 0.000 0.955 129 E HN 0.173 nan 8.360 nan 0.000 0.262 130 P HA 0.475 nan 4.420 nan 0.000 0.281 130 P C -0.554 176.728 177.300 -0.029 0.000 1.249 130 P CA 0.053 63.133 63.100 -0.033 0.000 0.810 130 P CB 1.371 33.050 31.700 -0.036 0.000 1.008 131 A N 2.707 125.512 122.820 -0.025 0.000 2.366 131 A HA 0.313 4.634 4.320 0.002 0.000 0.249 131 A C 0.456 178.026 177.584 -0.024 0.000 1.084 131 A CA -0.607 51.416 52.037 -0.024 0.000 0.794 131 A CB -0.383 18.603 19.000 -0.022 0.000 1.034 131 A HN 0.594 nan 8.150 nan 0.000 0.491 132 L N 1.116 122.326 121.223 -0.023 0.000 2.525 132 L HA 0.302 4.643 4.340 0.002 0.000 0.278 132 L C 1.577 178.427 176.870 -0.034 0.000 1.218 132 L CA 1.405 56.232 54.840 -0.023 0.000 0.878 132 L CB 0.127 42.174 42.059 -0.019 0.000 1.127 132 L HN 1.243 nan 8.230 nan 0.000 0.492 133 G N 1.803 110.580 108.800 -0.038 0.000 2.199 133 G HA2 -0.266 3.696 3.960 0.002 0.000 0.254 133 G HA3 -0.266 3.696 3.960 0.002 0.000 0.254 133 G C 0.458 175.307 174.900 -0.085 0.000 0.982 133 G CA 0.191 45.242 45.100 -0.083 0.000 0.632 133 G HN 0.570 nan 8.290 nan 0.000 0.529 134 T N 2.018 116.549 114.554 -0.037 0.000 2.937 134 T HA 0.427 4.778 4.350 0.002 0.000 0.316 134 T C 0.690 175.404 174.700 0.025 0.000 1.079 134 T CA 1.145 63.236 62.100 -0.015 0.000 1.131 134 T CB 0.894 69.755 68.868 -0.012 0.000 1.000 134 T HN 0.251 nan 8.240 nan 0.000 0.549 135 T N 3.144 117.727 114.554 0.048 0.000 2.806 135 T HA 0.464 4.816 4.350 0.002 0.000 0.290 135 T C -0.016 174.653 174.700 -0.051 0.000 0.966 135 T CA -0.530 61.606 62.100 0.060 0.000 1.060 135 T CB 0.118 69.036 68.868 0.084 0.000 0.927 135 T HN 0.694 nan 8.240 nan 0.000 0.485 136 c N 2.809 121.282 118.600 -0.212 0.000 2.779 136 c HA 0.705 5.276 4.570 0.002 0.000 0.314 136 c C -1.042 172.782 174.090 -0.444 0.000 1.231 136 c CA -1.236 54.985 56.329 -0.180 0.000 1.652 136 c CB 0.763 43.180 42.510 -0.155 0.000 2.198 136 c HN 0.871 nan 8.230 nan 0.000 0.483 137 Y N 0.510 120.802 120.300 -0.013 0.000 2.446 137 Y HA 0.667 5.219 4.550 0.003 0.000 0.345 137 Y C 0.317 176.186 175.900 -0.051 0.000 0.984 137 Y CA -0.465 57.633 58.100 -0.004 0.000 1.058 137 Y CB 1.542 40.054 38.460 0.087 0.000 1.220 137 Y HN 0.865 nan 8.280 nan 0.000 0.455 138 A N 1.630 124.456 122.820 0.011 0.000 2.414 138 A HA 0.853 5.175 4.320 0.002 0.000 0.306 138 A C -0.864 176.667 177.584 -0.087 0.000 1.054 138 A CA -0.611 51.416 52.037 -0.018 0.000 0.724 138 A CB 1.196 20.173 19.000 -0.039 0.000 1.267 138 A HN 0.711 nan 8.150 nan 0.000 0.418 139 S N 0.192 115.849 115.700 -0.071 0.000 2.671 139 S HA 1.013 5.484 4.470 0.002 0.000 0.299 139 S C -0.036 174.442 174.600 -0.203 0.000 1.116 139 S CA -0.372 57.712 58.200 -0.194 0.000 0.912 139 S CB 1.742 64.824 63.200 -0.198 0.000 1.130 139 S HN 2.577 nan 8.310 nan 0.000 0.501 140 G N -0.760 107.817 108.800 -0.372 0.000 2.350 140 G HA2 0.277 4.238 3.960 0.002 0.000 0.304 140 G HA3 0.277 4.238 3.960 0.002 0.000 0.304 140 G C -1.219 173.450 174.900 -0.384 0.000 1.421 140 G CA -0.922 43.976 45.100 -0.336 0.000 0.934 140 G HN 0.656 nan 8.290 nan 0.000 0.632 141 W N 1.426 122.695 121.300 -0.051 0.000 3.269 141 W HA 0.396 5.057 4.660 0.002 0.000 0.413 141 W C 1.165 177.660 176.519 -0.040 0.000 1.057 141 W CA -0.083 57.222 57.345 -0.066 0.000 1.953 141 W CB 0.587 30.004 29.460 -0.072 0.000 1.053 141 W HN 0.845 nan 8.180 nan 0.000 0.753 142 G N 0.826 109.692 108.800 0.110 0.000 2.611 142 G HA2 0.078 4.039 3.960 0.002 0.000 0.273 142 G HA3 0.078 4.039 3.960 0.002 0.000 0.273 142 G C 0.125 174.931 174.900 -0.158 0.000 1.305 142 G CA -0.318 44.807 45.100 0.043 0.000 1.010 142 G HN -0.004 nan 8.290 nan 0.000 0.509 143 S N -1.404 114.091 115.700 -0.341 0.000 2.572 143 S HA 0.117 4.589 4.470 0.002 0.000 0.279 143 S C 1.333 175.792 174.600 -0.234 0.000 1.341 143 S CA -0.743 57.152 58.200 -0.508 0.000 1.043 143 S CB 0.276 63.115 63.200 -0.602 0.000 0.887 143 S HN 0.300 nan 8.310 nan 0.000 0.516 144 I N 2.114 122.568 120.570 -0.194 0.000 3.603 144 I HA 0.253 4.424 4.170 0.002 0.000 0.297 144 I C 0.834 176.906 176.117 -0.075 0.000 1.269 144 I CA 0.554 61.791 61.300 -0.104 0.000 1.361 144 I CB -0.982 36.977 38.000 -0.068 0.000 1.063 144 I HN 0.607 nan 8.210 nan 0.000 0.448 145 E N 1.471 121.618 120.200 -0.089 0.000 2.191 145 E HA 0.249 4.600 4.350 0.002 0.000 0.274 145 E C -1.695 174.887 176.600 -0.030 0.000 0.948 145 E CA -1.684 54.690 56.400 -0.042 0.000 0.802 145 E CB 2.063 31.747 29.700 -0.028 0.000 1.137 145 E HN -0.097 nan 8.360 nan 0.000 0.397 146 P HA -0.155 nan 4.420 nan 0.000 0.216 146 P C 0.331 177.649 177.300 0.030 0.000 1.153 146 P CA 1.392 64.499 63.100 0.012 0.000 0.848 146 P CB 0.294 32.004 31.700 0.016 0.000 0.787 147 E N -1.254 118.967 120.200 0.035 0.000 3.428 147 E HA 0.241 4.592 4.350 0.002 0.000 0.191 147 E C -0.385 176.253 176.600 0.062 0.000 0.980 147 E CA -0.333 56.098 56.400 0.051 0.000 1.305 147 E CB 0.301 30.026 29.700 0.043 0.000 1.105 147 E HN 0.125 nan 8.360 nan 0.000 0.455 148 E N 0.896 121.141 120.200 0.074 0.000 2.647 148 E HA 0.092 4.443 4.350 0.002 0.000 0.320 148 E C -1.849 174.820 176.600 0.115 0.000 0.951 148 E CA -0.626 55.831 56.400 0.095 0.000 0.809 148 E CB 1.107 30.845 29.700 0.064 0.000 1.295 148 E HN 0.188 nan 8.360 nan 0.000 0.407 149 F N 6.145 126.120 119.950 0.041 0.000 2.471 149 F HA 0.388 4.916 4.527 0.002 0.000 0.365 149 F C -0.960 174.873 175.800 0.056 0.000 1.095 149 F CA 0.067 58.097 58.000 0.050 0.000 1.174 149 F CB 0.373 39.404 39.000 0.051 0.000 1.105 149 F HN 0.425 nan 8.300 nan 0.000 0.535 150 L N 6.661 127.688 121.223 -0.327 0.000 2.439 150 L HA 0.390 4.731 4.340 0.002 0.000 0.270 150 L C -0.733 175.978 176.870 -0.265 0.000 0.972 150 L CA -0.379 54.375 54.840 -0.144 0.000 0.836 150 L CB 1.815 43.848 42.059 -0.044 0.000 1.255 150 L HN 0.489 nan 8.230 nan 0.000 0.404 151 T N 5.766 120.285 114.554 -0.058 0.000 2.832 151 T HA 0.355 4.707 4.350 0.002 0.000 0.296 151 T C -2.344 172.431 174.700 0.124 0.000 0.968 151 T CA -0.715 61.415 62.100 0.051 0.000 1.107 151 T CB 0.894 69.931 68.868 0.281 0.000 0.916 151 T HN 0.446 nan 8.240 nan 0.000 0.517 152 P HA 0.268 nan 4.420 nan 0.000 0.282 152 P C 0.315 177.723 177.300 0.180 0.000 1.249 152 P CA -0.711 62.459 63.100 0.116 0.000 0.806 152 P CB 1.265 32.990 31.700 0.041 0.000 0.984 153 K N 1.398 121.913 120.400 0.193 0.000 2.155 153 K HA 0.037 4.359 4.320 0.002 0.000 0.203 153 K C 0.598 177.255 176.600 0.095 0.000 1.052 153 K CA 0.804 57.203 56.287 0.187 0.000 0.948 153 K CB -0.025 32.653 32.500 0.297 0.000 0.728 153 K HN 0.242 nan 8.250 nan 0.000 0.448 154 K N 1.278 121.707 120.400 0.048 0.000 2.208 154 K HA 0.255 4.577 4.320 0.002 0.000 0.247 154 K C -0.245 176.199 176.600 -0.260 0.000 0.953 154 K CA -0.887 55.321 56.287 -0.131 0.000 0.837 154 K CB 1.972 34.368 32.500 -0.172 0.000 1.131 154 K HN 0.028 nan 8.250 nan 0.000 0.431 155 L N 2.846 123.742 121.223 -0.545 0.000 2.578 155 L HA -0.113 4.228 4.340 0.002 0.000 0.279 155 L C 0.106 176.659 176.870 -0.528 0.000 1.227 155 L CA 0.925 55.267 54.840 -0.831 0.000 0.900 155 L CB 0.322 41.935 42.059 -0.743 0.000 1.144 155 L HN 0.392 nan 8.230 nan 0.000 0.496 156 Q N 3.308 122.789 119.800 -0.533 0.000 2.301 156 Q HA 0.460 4.801 4.340 0.002 0.000 0.267 156 Q C -1.017 174.673 176.000 -0.516 0.000 1.035 156 Q CA -0.401 55.148 55.803 -0.423 0.000 0.856 156 Q CB 2.443 30.986 28.738 -0.326 0.000 1.337 156 Q HN 0.639 nan 8.270 nan 0.000 0.450 157 c N 0.591 118.730 118.600 -0.768 0.000 2.797 157 c HA 0.848 5.419 4.570 0.002 0.000 0.306 157 c C -0.454 172.756 174.090 -1.467 0.000 1.207 157 c CA -0.646 55.084 56.329 -0.998 0.000 1.507 157 c CB 2.127 44.013 42.510 -1.040 0.000 2.028 157 c HN 0.640 nan 8.230 nan 0.000 0.475 158 V N 2.428 121.785 119.914 -0.929 0.000 3.178 158 V HA 0.614 4.735 4.120 0.002 0.000 0.302 158 V C -1.899 174.060 176.094 -0.224 0.000 1.262 158 V CA -0.431 61.456 62.300 -0.689 0.000 1.030 158 V CB 2.500 34.123 31.823 -0.334 0.000 1.074 158 V HN 0.994 nan 8.190 nan 0.000 0.438 159 D N 5.257 125.656 120.400 -0.000 0.000 2.329 159 D HA 0.506 5.147 4.640 0.002 0.000 0.232 159 D C -0.598 175.493 176.300 -0.348 0.000 1.088 159 D CA -0.209 53.622 54.000 -0.282 0.000 0.835 159 D CB 1.573 42.261 40.800 -0.187 0.000 1.078 159 D HN 0.442 nan 8.370 nan 0.000 0.495 160 L N 1.382 122.355 121.223 -0.416 0.000 2.303 160 L HA 0.472 4.813 4.340 0.002 0.000 0.266 160 L C 0.044 176.693 176.870 -0.369 0.000 1.011 160 L CA -1.166 53.438 54.840 -0.393 0.000 0.818 160 L CB 1.777 43.676 42.059 -0.267 0.000 1.326 160 L HN 0.360 nan 8.230 nan 0.000 0.435 161 H N -0.127 118.869 119.070 -0.123 0.000 2.529 161 H HA 0.382 4.939 4.556 0.002 0.000 0.348 161 H C -0.796 174.476 175.328 -0.094 0.000 1.152 161 H CA -0.838 55.148 56.048 -0.103 0.000 1.202 161 H CB 2.267 31.990 29.762 -0.066 0.000 1.562 161 H HN 0.120 nan 8.280 nan 0.000 0.515 162 V N 4.736 124.683 119.914 0.055 0.000 2.427 162 V HA 0.063 4.185 4.120 0.002 0.000 0.268 162 V C 0.658 176.765 176.094 0.021 0.000 1.046 162 V CA -0.130 62.171 62.300 0.002 0.000 0.970 162 V CB -0.326 31.485 31.823 -0.020 0.000 1.001 162 V HN 0.429 nan 8.190 nan 0.000 0.476 163 I N 3.653 124.237 120.570 0.024 0.000 2.498 163 I HA 0.358 4.529 4.170 0.002 0.000 0.301 163 I C 0.768 176.895 176.117 0.017 0.000 0.984 163 I CA -0.201 61.114 61.300 0.025 0.000 1.204 163 I CB 1.791 39.812 38.000 0.035 0.000 1.362 163 I HN 0.646 nan 8.210 nan 0.000 0.471 164 S N 3.629 119.336 115.700 0.013 0.000 2.563 164 S HA 0.012 4.484 4.470 0.002 0.000 0.284 164 S C 0.908 175.519 174.600 0.019 0.000 1.331 164 S CA 0.006 58.213 58.200 0.011 0.000 1.047 164 S CB 0.404 63.608 63.200 0.007 0.000 0.859 164 S HN 0.593 nan 8.310 nan 0.000 0.514 165 N N 2.376 121.087 118.700 0.018 0.000 2.331 165 N HA -0.029 4.712 4.740 0.002 0.000 0.180 165 N C 1.088 176.618 175.510 0.034 0.000 1.019 165 N CA 1.146 54.211 53.050 0.026 0.000 0.881 165 N CB -0.201 38.296 38.487 0.018 0.000 0.972 165 N HN 0.652 nan 8.380 nan 0.000 0.435 166 D N -0.197 120.218 120.400 0.025 0.000 2.117 166 D HA -0.082 4.559 4.640 0.002 0.000 0.198 166 D C 1.847 178.168 176.300 0.034 0.000 0.982 166 D CA 0.747 54.763 54.000 0.027 0.000 0.828 166 D CB -0.044 40.765 40.800 0.016 0.000 0.967 166 D HN 0.054 nan 8.370 nan 0.000 0.464 167 V N 0.954 120.886 119.914 0.030 0.000 2.295 167 V HA -0.257 3.865 4.120 0.002 0.000 0.246 167 V C 2.800 178.923 176.094 0.048 0.000 1.049 167 V CA 1.240 63.557 62.300 0.029 0.000 1.024 167 V CB -0.554 31.282 31.823 0.022 0.000 0.648 167 V HN 0.297 nan 8.190 nan 0.000 0.447 168 c N 0.032 118.675 118.600 0.072 0.000 2.425 168 c HA -0.077 4.495 4.570 0.002 0.000 0.277 168 c C 3.067 177.274 174.090 0.195 0.000 1.280 168 c CA 0.782 57.197 56.329 0.145 0.000 1.744 168 c CB -1.228 41.348 42.510 0.111 0.000 1.989 168 c HN 0.637 nan 8.230 nan 0.000 0.491 169 A N -0.634 122.260 122.820 0.124 0.000 1.933 169 A HA -0.238 4.083 4.320 0.002 0.000 0.218 169 A C 2.007 179.658 177.584 0.111 0.000 1.175 169 A CA 1.560 53.673 52.037 0.126 0.000 0.628 169 A CB -0.534 18.514 19.000 0.081 0.000 0.814 169 A HN 0.763 nan 8.150 nan 0.000 0.444 170 Q N -1.453 118.389 119.800 0.070 0.000 2.311 170 Q HA 0.074 4.415 4.340 0.002 0.000 0.203 170 Q C 1.453 177.464 176.000 0.018 0.000 0.954 170 Q CA 1.014 56.842 55.803 0.040 0.000 0.885 170 Q CB 0.145 28.897 28.738 0.023 0.000 0.963 170 Q HN 0.425 nan 8.270 nan 0.000 0.471 171 V N -0.008 119.903 119.914 -0.005 0.000 3.528 171 V HA 0.077 4.198 4.120 0.002 0.000 0.294 171 V C -0.616 175.326 176.094 -0.253 0.000 1.404 171 V CA 0.134 62.363 62.300 -0.119 0.000 1.065 171 V CB 0.274 32.004 31.823 -0.156 0.000 0.904 171 V HN 0.251 nan 8.190 nan 0.000 0.435 172 H N 0.679 119.803 119.070 0.090 0.000 2.600 172 H HA 0.382 4.939 4.556 0.002 0.000 0.357 172 H C -1.893 173.507 175.328 0.122 0.000 1.106 172 H CA -1.421 54.715 56.048 0.147 0.000 1.193 172 H CB 2.160 32.086 29.762 0.273 0.000 1.594 172 H HN -0.030 nan 8.280 nan 0.000 0.526 173 P HA -0.047 nan 4.420 nan 0.000 0.227 173 P C 0.116 177.474 177.300 0.096 0.000 1.161 173 P CA 0.411 63.582 63.100 0.119 0.000 0.788 173 P CB 0.796 32.539 31.700 0.072 0.000 0.822 174 Q N 0.879 120.743 119.800 0.106 0.000 2.474 174 Q HA 0.118 4.459 4.340 0.002 0.000 0.256 174 Q C 0.446 176.507 176.000 0.102 0.000 1.048 174 Q CA 0.433 56.233 55.803 -0.005 0.000 0.922 174 Q CB 0.193 28.766 28.738 -0.275 0.000 1.288 174 Q HN 0.008 nan 8.270 nan 0.000 0.484 175 K N 0.427 120.858 120.400 0.052 0.000 2.276 175 K HA 0.326 4.647 4.320 0.002 0.000 0.283 175 K C -1.265 175.435 176.600 0.167 0.000 1.044 175 K CA -0.282 56.061 56.287 0.092 0.000 0.944 175 K CB 0.529 33.059 32.500 0.049 0.000 1.012 175 K HN 0.349 nan 8.250 nan 0.000 0.472 176 V N 4.364 124.370 119.914 0.154 0.000 2.384 176 V HA 0.300 4.421 4.120 0.002 0.000 0.287 176 V C 0.190 176.338 176.094 0.091 0.000 1.020 176 V CA -0.633 61.757 62.300 0.149 0.000 0.850 176 V CB 1.323 33.222 31.823 0.128 0.000 0.987 176 V HN 1.050 nan 8.190 nan 0.000 0.436 177 T N 1.109 115.713 114.554 0.084 0.000 2.883 177 T HA 0.435 4.786 4.350 0.002 0.000 0.284 177 T C 0.866 175.529 174.700 -0.061 0.000 1.041 177 T CA -0.386 61.727 62.100 0.022 0.000 1.007 177 T CB 1.785 70.707 68.868 0.090 0.000 1.220 177 T HN 0.650 nan 8.240 nan 0.000 0.552 178 K N -0.210 120.033 120.400 -0.261 0.000 2.362 178 K HA 0.054 4.375 4.320 0.002 0.000 0.200 178 K C 0.909 177.329 176.600 -0.300 0.000 1.046 178 K CA 1.161 57.253 56.287 -0.325 0.000 0.952 178 K CB -0.632 31.579 32.500 -0.481 0.000 0.753 178 K HN 0.563 nan 8.250 nan 0.000 0.466 179 F N 1.319 121.235 119.950 -0.057 0.000 2.769 179 F HA 0.265 4.793 4.527 0.002 0.000 0.304 179 F C 0.621 176.498 175.800 0.130 0.000 1.158 179 F CA -0.266 57.737 58.000 0.006 0.000 1.398 179 F CB -0.195 38.676 39.000 -0.215 0.000 1.094 179 F HN -0.077 nan 8.300 nan 0.000 0.553 180 M N 0.417 120.135 119.600 0.196 0.000 2.530 180 M HA 0.431 4.913 4.480 0.002 0.000 0.307 180 M C -1.100 175.267 176.300 0.111 0.000 1.161 180 M CA -0.546 54.843 55.300 0.148 0.000 0.903 180 M CB 3.191 35.847 32.600 0.094 0.000 1.711 180 M HN -0.119 nan 8.290 nan 0.000 0.451 181 L N 1.619 122.910 121.223 0.113 0.000 2.333 181 L HA 0.552 4.894 4.340 0.002 0.000 0.280 181 L C -1.279 175.658 176.870 0.112 0.000 1.004 181 L CA -0.617 54.279 54.840 0.093 0.000 0.820 181 L CB 1.532 43.646 42.059 0.092 0.000 1.247 181 L HN 0.885 nan 8.230 nan 0.000 0.416 182 c N 5.475 124.113 118.600 0.063 0.000 2.307 182 c HA 0.872 5.443 4.570 0.002 0.000 0.340 182 c C 0.269 174.398 174.090 0.066 0.000 1.275 182 c CA -0.261 56.103 56.329 0.058 0.000 1.811 182 c CB -0.150 42.377 42.510 0.028 0.000 2.372 182 c HN 0.887 nan 8.230 nan 0.000 0.531 183 A N 4.587 127.479 122.820 0.120 0.000 2.549 183 A HA 1.016 5.338 4.320 0.002 0.000 0.297 183 A C -0.201 177.422 177.584 0.064 0.000 1.061 183 A CA 0.260 52.307 52.037 0.017 0.000 0.690 183 A CB 1.407 20.277 19.000 -0.216 0.000 1.287 183 A HN 2.137 nan 8.150 nan 0.000 0.402 184 G N 0.229 109.025 108.800 -0.007 0.000 2.325 184 G HA2 0.507 4.468 3.960 0.002 0.000 0.295 184 G HA3 0.507 4.468 3.960 0.002 0.000 0.295 184 G C -0.873 173.986 174.900 -0.067 0.000 1.274 184 G CA -0.460 44.630 45.100 -0.016 0.000 0.857 184 G HN 0.691 nan 8.290 nan 0.000 0.499 185 R N -0.793 119.676 120.500 -0.052 0.000 2.548 185 R HA 0.605 4.946 4.340 0.002 0.000 0.107 185 R C 1.042 177.345 176.300 0.005 0.000 1.296 185 R CA 0.429 56.502 56.100 -0.046 0.000 1.097 185 R CB -0.620 29.632 30.300 -0.081 0.000 0.937 185 R HN 0.925 nan 8.270 nan 0.000 0.400 186 G N -1.733 107.071 108.800 0.007 0.000 2.511 186 G HA2 0.424 4.385 3.960 0.002 0.000 0.316 186 G HA3 0.424 4.385 3.960 0.002 0.000 0.316 186 G C 0.397 175.300 174.900 0.006 0.000 1.210 186 G CA 0.068 45.172 45.100 0.005 0.000 0.969 186 G HN 0.600 nan 8.290 nan 0.000 0.492 187 G N -1.013 107.790 108.800 0.006 0.000 2.232 187 G HA2 -0.176 3.786 3.960 0.002 0.000 0.226 187 G HA3 -0.176 3.786 3.960 0.002 0.000 0.226 187 G C 0.211 175.115 174.900 0.006 0.000 0.996 187 G CA 0.532 45.638 45.100 0.009 0.000 0.626 187 G HN 1.115 nan 8.290 nan 0.000 0.509 188 K N -0.114 120.284 120.400 -0.003 0.000 2.535 188 K HA 0.730 5.052 4.320 0.002 0.000 0.250 188 K C -0.490 176.096 176.600 -0.023 0.000 0.948 188 K CA -0.131 56.149 56.287 -0.012 0.000 0.796 188 K CB 2.425 34.921 32.500 -0.006 0.000 1.216 188 K HN 0.988 nan 8.250 nan 0.000 0.432 189 S N 0.529 116.215 115.700 -0.023 0.000 2.636 189 S HA 0.292 4.764 4.470 0.002 0.000 0.266 189 S C -0.755 173.840 174.600 -0.008 0.000 1.147 189 S CA -0.766 57.429 58.200 -0.008 0.000 0.815 189 S CB 1.649 64.858 63.200 0.014 0.000 1.119 189 S HN 0.543 nan 8.310 nan 0.000 0.470 190 T N 0.412 114.987 114.554 0.036 0.000 2.860 190 T HA 0.531 4.883 4.350 0.002 0.000 0.299 190 T C -0.353 174.359 174.700 0.019 0.000 1.045 190 T CA 0.141 62.269 62.100 0.045 0.000 1.071 190 T CB -0.096 68.861 68.868 0.149 0.000 0.985 190 T HN 0.987 nan 8.240 nan 0.000 0.537 191 c N 2.279 120.891 118.600 0.020 0.000 3.170 191 c HA 0.613 5.185 4.570 0.002 0.000 0.319 191 c C 0.243 174.374 174.090 0.070 0.000 1.260 191 c CA -0.764 55.581 56.329 0.027 0.000 1.374 191 c CB 1.356 43.860 42.510 -0.010 0.000 1.739 191 c HN 1.005 nan 8.230 nan 0.000 0.479 192 S N 1.816 117.581 115.700 0.110 0.000 3.631 192 S HA 0.325 4.796 4.470 0.002 0.000 0.431 192 S C 1.250 176.025 174.600 0.291 0.000 1.132 192 S CA 2.214 60.536 58.200 0.203 0.000 1.188 192 S CB -0.772 62.578 63.200 0.251 0.000 0.805 192 S HN 2.420 nan 8.310 nan 0.000 0.526 193 G N 4.593 113.567 108.800 0.290 0.000 2.428 193 G HA2 -0.161 3.801 3.960 0.002 0.000 0.199 193 G HA3 -0.161 3.801 3.960 0.002 0.000 0.199 193 G C 0.484 175.513 174.900 0.216 0.000 1.005 193 G CA 0.306 45.601 45.100 0.325 0.000 0.671 193 G HN 0.638 nan 8.290 nan 0.000 0.485 194 D N 1.503 121.996 120.400 0.154 0.000 2.333 194 D HA 0.163 4.804 4.640 0.002 0.000 0.208 194 D C 1.325 177.696 176.300 0.117 0.000 0.984 194 D CA 0.877 54.946 54.000 0.114 0.000 0.873 194 D CB 0.105 40.945 40.800 0.065 0.000 0.935 194 D HN 0.430 nan 8.370 nan 0.000 0.521 195 S N -0.279 115.501 115.700 0.133 0.000 2.558 195 S HA 0.297 4.769 4.470 0.002 0.000 0.293 195 S C 1.576 176.209 174.600 0.056 0.000 1.292 195 S CA 0.503 58.777 58.200 0.124 0.000 1.063 195 S CB 1.017 64.359 63.200 0.237 0.000 0.831 195 S HN 0.438 nan 8.310 nan 0.000 0.499 196 G N 1.699 110.522 108.800 0.038 0.000 2.195 196 G HA2 -0.145 3.816 3.960 0.002 0.000 0.246 196 G HA3 -0.145 3.816 3.960 0.002 0.000 0.246 196 G C 0.350 175.300 174.900 0.083 0.000 0.984 196 G CA -0.111 45.001 45.100 0.021 0.000 0.633 196 G HN 1.161 nan 8.290 nan 0.000 0.525 197 G N 0.194 109.059 108.800 0.109 0.000 2.535 197 G HA2 0.740 4.702 3.960 0.002 0.000 0.303 197 G HA3 0.740 4.702 3.960 0.002 0.000 0.303 197 G C -2.383 172.600 174.900 0.139 0.000 1.237 197 G CA -0.701 44.476 45.100 0.128 0.000 0.986 197 G HN 0.261 nan 8.290 nan 0.000 0.494 198 P HA 0.362 nan 4.420 nan 0.000 0.281 198 P C -1.091 176.261 177.300 0.087 0.000 1.249 198 P CA -0.508 62.667 63.100 0.124 0.000 0.810 198 P CB 1.833 33.642 31.700 0.181 0.000 1.008 199 L N 3.544 124.782 121.223 0.024 0.000 2.376 199 L HA 0.473 4.815 4.340 0.002 0.000 0.275 199 L C -1.288 175.547 176.870 -0.059 0.000 0.987 199 L CA -0.638 54.154 54.840 -0.079 0.000 0.828 199 L CB 1.765 43.649 42.059 -0.292 0.000 1.249 199 L HN 0.061 nan 8.230 nan 0.000 0.409 200 V N 4.100 124.008 119.914 -0.009 0.000 2.540 200 V HA 0.611 4.733 4.120 0.002 0.000 0.302 200 V C -0.726 175.399 176.094 0.051 0.000 1.035 200 V CA -0.469 61.828 62.300 -0.006 0.000 0.873 200 V CB 1.692 33.529 31.823 0.023 0.000 0.992 200 V HN 0.911 nan 8.190 nan 0.000 0.428 201 c N 3.889 122.496 118.600 0.011 0.000 2.482 201 c HA 0.504 5.075 4.570 0.002 0.000 0.317 201 c C 0.458 174.562 174.090 0.023 0.000 1.197 201 c CA -1.204 55.149 56.329 0.040 0.000 1.432 201 c CB 1.101 43.611 42.510 -0.000 0.000 2.062 201 c HN 0.973 nan 8.230 nan 0.000 0.471 202 N N 1.805 120.537 118.700 0.054 0.000 2.714 202 N HA -0.175 4.566 4.740 0.002 0.000 0.252 202 N C 0.613 176.123 175.510 0.000 0.000 1.014 202 N CA 1.851 54.919 53.050 0.030 0.000 0.735 202 N CB -1.174 37.321 38.487 0.013 0.000 0.924 202 N HN 1.704 nan 8.380 nan 0.000 0.540 209 L N 5.241 126.365 121.223 -0.164 0.000 2.385 209 L HA 0.391 4.732 4.340 0.002 0.000 0.281 209 L C 1.103 177.936 176.870 -0.061 0.000 1.106 209 L CA 0.985 55.748 54.840 -0.129 0.000 0.856 209 L CB 0.900 42.884 42.059 -0.125 0.000 1.186 209 L HN 0.737 nan 8.230 nan 0.000 0.453 210 Q N 3.784 123.554 119.800 -0.051 0.000 2.392 210 Q HA 0.388 4.729 4.340 0.002 0.000 0.219 210 Q C 0.466 176.469 176.000 0.005 0.000 0.895 210 Q CA 0.614 56.398 55.803 -0.030 0.000 0.929 210 Q CB 1.156 29.864 28.738 -0.051 0.000 1.077 210 Q HN 0.776 nan 8.270 nan 0.000 0.532 211 G N 0.406 109.211 108.800 0.008 0.000 2.706 211 G HA2 0.548 4.510 3.960 0.002 0.000 0.297 211 G HA3 0.548 4.510 3.960 0.002 0.000 0.297 211 G C -1.081 173.891 174.900 0.121 0.000 1.403 211 G CA -0.408 44.739 45.100 0.079 0.000 0.954 211 G HN -0.071 nan 8.290 nan 0.000 0.500 212 I N 1.498 122.161 120.570 0.155 0.000 2.377 212 I HA 0.302 4.473 4.170 0.002 0.000 0.293 212 I C 0.608 176.843 176.117 0.197 0.000 0.987 212 I CA -0.487 60.900 61.300 0.144 0.000 1.185 212 I CB 1.570 39.610 38.000 0.068 0.000 1.341 212 I HN 0.309 nan 8.210 nan 0.000 0.455 213 T N 4.833 119.514 114.554 0.211 0.000 2.829 213 T HA 0.071 4.423 4.350 0.002 0.000 0.293 213 T C 1.116 175.800 174.700 -0.026 0.000 0.970 213 T CA 0.212 62.346 62.100 0.056 0.000 1.168 213 T CB 0.685 69.623 68.868 0.118 0.000 0.911 213 T HN 0.858 nan 8.240 nan 0.000 0.535 214 S N 3.643 119.247 115.700 -0.160 0.000 2.807 214 S HA 0.291 4.762 4.470 0.002 0.000 0.247 214 S C -0.098 174.603 174.600 0.168 0.000 1.078 214 S CA -0.542 57.717 58.200 0.098 0.000 0.867 214 S CB 0.613 63.895 63.200 0.138 0.000 0.797 214 S HN 0.890 nan 8.310 nan 0.000 0.515 215 W N -0.212 120.956 121.300 -0.220 0.000 3.298 215 W HA 0.613 5.275 4.660 0.002 0.000 0.302 215 W C -0.664 175.718 176.519 -0.229 0.000 1.255 215 W CA -0.671 56.556 57.345 -0.197 0.000 1.196 215 W CB 0.359 29.707 29.460 -0.187 0.000 1.364 215 W HN 0.383 nan 8.180 nan 0.000 0.566 216 G N 0.797 109.619 108.800 0.036 0.000 2.911 216 G HA2 0.531 4.492 3.960 0.002 0.000 0.299 216 G HA3 0.531 4.492 3.960 0.002 0.000 0.299 216 G C -1.248 173.831 174.900 0.299 0.000 1.283 216 G CA -0.820 44.262 45.100 -0.030 0.000 0.805 216 G HN 0.497 nan 8.290 nan 0.000 0.548 217 S N -0.545 115.330 115.700 0.291 0.000 2.600 217 S HA 0.452 4.923 4.470 0.002 0.000 0.265 217 S C -0.326 174.373 174.600 0.166 0.000 1.325 217 S CA -0.017 58.347 58.200 0.273 0.000 1.002 217 S CB 1.410 64.738 63.200 0.213 0.000 0.921 217 S HN 0.509 nan 8.310 nan 0.000 0.554 218 E N 1.483 121.764 120.200 0.134 0.000 2.176 218 E HA 0.505 4.856 4.350 0.002 0.000 0.267 218 E C -2.460 174.183 176.600 0.071 0.000 0.893 218 E CA -1.832 54.624 56.400 0.093 0.000 0.761 218 E CB 0.718 30.468 29.700 0.083 0.000 1.133 218 E HN 0.251 nan 8.360 nan 0.000 0.409 219 P HA 0.260 nan 4.420 nan 0.000 0.276 219 P C -0.489 176.844 177.300 0.056 0.000 1.252 219 P CA -0.634 62.500 63.100 0.056 0.000 0.802 219 P CB 0.628 32.353 31.700 0.043 0.000 1.035 220 c N 0.603 119.233 118.600 0.051 0.000 2.745 220 c HA 0.296 4.868 4.570 0.002 0.000 0.402 220 c C 1.565 175.672 174.090 0.029 0.000 1.261 220 c CA 1.402 57.755 56.329 0.039 0.000 1.908 220 c CB -1.284 41.241 42.510 0.024 0.000 2.707 220 c HN 0.886 nan 8.230 nan 0.000 0.672 221 A N 1.249 124.084 122.820 0.024 0.000 2.899 221 A HA -0.200 4.121 4.320 0.002 0.000 0.257 221 A C 0.688 178.281 177.584 0.015 0.000 1.335 221 A CA 1.230 53.276 52.037 0.015 0.000 0.924 221 A CB -2.046 16.959 19.000 0.008 0.000 1.105 221 A HN 0.790 nan 8.150 nan 0.000 0.765 222 L N -1.117 120.118 121.223 0.020 0.000 2.484 222 L HA 0.072 4.413 4.340 0.002 0.000 0.158 222 L C 1.870 178.743 176.870 0.006 0.000 1.161 222 L CA 0.692 55.540 54.840 0.014 0.000 2.088 222 L CB -0.393 41.675 42.059 0.015 0.000 2.337 222 L HN 0.580 nan 8.230 nan 0.000 0.594 223 E N 0.529 120.721 120.200 -0.013 0.000 2.398 223 E HA -0.265 4.086 4.350 0.002 0.000 0.240 223 E C -0.482 176.079 176.600 -0.065 0.000 1.355 223 E CA 0.478 56.861 56.400 -0.029 0.000 0.709 223 E CB -0.922 28.759 29.700 -0.030 0.000 1.214 223 E HN 0.305 nan 8.360 nan 0.000 0.392 224 R N -0.386 120.088 120.500 -0.044 0.000 2.655 224 R HA 0.222 4.563 4.340 0.002 0.000 0.261 224 R C -2.560 173.767 176.300 0.046 0.000 1.624 224 R CA -1.586 54.479 56.100 -0.059 0.000 1.655 224 R CB 0.680 30.957 30.300 -0.038 0.000 1.356 224 R HN 0.040 nan 8.270 nan 0.000 0.684 225 P HA 0.137 nan 4.420 nan 0.000 0.270 225 P C 0.129 177.481 177.300 0.087 0.000 1.223 225 P CA 0.053 63.200 63.100 0.078 0.000 0.785 225 P CB 0.919 32.660 31.700 0.068 0.000 0.923 226 S N 0.139 115.845 115.700 0.009 0.000 2.713 226 S HA 0.582 5.053 4.470 0.002 0.000 0.277 226 S C 0.012 174.373 174.600 -0.398 0.000 1.168 226 S CA -0.416 57.631 58.200 -0.255 0.000 0.994 226 S CB 0.205 63.244 63.200 -0.270 0.000 1.054 226 S HN 0.245 nan 8.310 nan 0.000 0.555 227 L N 0.814 121.506 121.223 -0.884 0.000 2.354 227 L HA 0.594 4.936 4.340 0.002 0.000 0.269 227 L C -1.587 174.768 176.870 -0.859 0.000 1.005 227 L CA -0.497 53.904 54.840 -0.732 0.000 0.819 227 L CB 1.034 42.557 42.059 -0.894 0.000 1.311 227 L HN 0.547 nan 8.230 nan 0.000 0.423 228 Y N -0.686 119.511 120.300 -0.173 0.000 2.406 228 Y HA 0.395 4.947 4.550 0.002 0.000 0.340 228 Y C 0.132 176.025 175.900 -0.012 0.000 0.975 228 Y CA -1.058 57.000 58.100 -0.070 0.000 1.056 228 Y CB 2.104 40.532 38.460 -0.053 0.000 1.210 228 Y HN 0.450 nan 8.280 nan 0.000 0.448 229 T N 3.625 118.242 114.554 0.105 0.000 2.792 229 T HA -0.024 4.328 4.350 0.002 0.000 0.286 229 T C 0.220 175.027 174.700 0.178 0.000 0.970 229 T CA -0.130 62.032 62.100 0.104 0.000 1.187 229 T CB -0.022 68.828 68.868 -0.030 0.000 0.915 229 T HN 0.387 nan 8.240 nan 0.000 0.529 230 K N 4.267 124.834 120.400 0.278 0.000 2.228 230 K HA 0.141 4.462 4.320 0.002 0.000 0.284 230 K C 0.998 177.792 176.600 0.324 0.000 1.088 230 K CA -0.318 56.119 56.287 0.250 0.000 0.941 230 K CB 0.053 32.694 32.500 0.236 0.000 1.158 230 K HN 0.390 nan 8.250 nan 0.000 0.438 231 V N 4.255 124.302 119.914 0.221 0.000 2.594 231 V HA -0.208 3.913 4.120 0.002 0.000 0.253 231 V C 2.006 178.250 176.094 0.249 0.000 1.069 231 V CA 1.381 63.845 62.300 0.273 0.000 1.082 231 V CB -0.046 31.858 31.823 0.135 0.000 0.680 231 V HN 0.688 nan 8.190 nan 0.000 0.469 232 V N -0.016 119.933 119.914 0.058 0.000 2.490 232 V HA -0.296 3.825 4.120 0.002 0.000 0.250 232 V C 2.175 178.229 176.094 -0.067 0.000 1.061 232 V CA 2.206 64.482 62.300 -0.041 0.000 1.064 232 V CB -0.700 31.039 31.823 -0.139 0.000 0.670 232 V HN 0.731 nan 8.190 nan 0.000 0.461 233 H N -1.940 117.144 119.070 0.022 0.000 2.543 233 H HA -0.081 4.477 4.556 0.002 0.000 0.286 233 H C 0.885 175.950 175.328 -0.439 0.000 1.037 233 H CA 1.697 57.601 56.048 -0.240 0.000 1.250 233 H CB -0.011 29.509 29.762 -0.403 0.000 1.373 233 H HN 0.629 nan 8.280 nan 0.000 0.580 234 Y N -1.239 119.206 120.300 0.241 0.000 2.641 234 Y HA 0.228 4.779 4.550 0.002 0.000 0.248 234 Y C 1.500 177.568 175.900 0.280 0.000 1.170 234 Y CA -0.524 57.748 58.100 0.286 0.000 1.201 234 Y CB 0.395 39.022 38.460 0.279 0.000 1.232 234 Y HN -0.001 nan 8.280 nan 0.000 0.537 235 R N 0.679 121.333 120.500 0.256 0.000 2.073 235 R HA -0.154 4.188 4.340 0.002 0.000 0.234 235 R C 2.015 178.391 176.300 0.126 0.000 1.134 235 R CA 1.355 57.551 56.100 0.161 0.000 0.952 235 R CB -0.083 30.271 30.300 0.091 0.000 0.850 235 R HN 0.271 nan 8.270 nan 0.000 0.433 236 K N 0.040 120.520 120.400 0.133 0.000 2.057 236 K HA -0.208 4.113 4.320 0.002 0.000 0.207 236 K C 1.921 178.601 176.600 0.133 0.000 1.049 236 K CA 1.509 57.856 56.287 0.099 0.000 0.931 236 K CB -0.184 32.372 32.500 0.093 0.000 0.714 236 K HN 0.204 nan 8.250 nan 0.000 0.440 237 W N 1.312 122.652 121.300 0.066 0.000 2.388 237 W HA -0.089 4.573 4.660 0.003 0.000 0.294 237 W C 1.416 177.928 176.519 -0.011 0.000 1.212 237 W CA 1.046 58.429 57.345 0.064 0.000 1.271 237 W CB -0.152 29.441 29.460 0.222 0.000 1.126 237 W HN -0.031 nan 8.180 nan 0.000 0.535 238 I N 1.031 121.588 120.570 -0.021 0.000 2.163 238 I HA -0.349 3.823 4.170 0.002 0.000 0.243 238 I C 2.749 178.551 176.117 -0.524 0.000 1.085 238 I CA 1.818 62.889 61.300 -0.381 0.000 1.347 238 I CB -0.651 37.304 38.000 -0.074 0.000 1.044 238 I HN -0.058 nan 8.210 nan 0.000 0.408 239 K N 0.655 120.868 120.400 -0.312 0.000 2.057 239 K HA -0.193 4.128 4.320 0.002 0.000 0.206 239 K C 1.615 177.990 176.600 -0.375 0.000 1.050 239 K CA 1.667 57.759 56.287 -0.324 0.000 0.935 239 K CB -0.094 32.306 32.500 -0.168 0.000 0.715 239 K HN 0.226 nan 8.250 nan 0.000 0.439 240 D N 0.214 120.425 120.400 -0.315 0.000 2.117 240 D HA -0.116 4.525 4.640 0.002 0.000 0.197 240 D C 1.796 177.839 176.300 -0.428 0.000 0.987 240 D CA 1.514 55.344 54.000 -0.284 0.000 0.829 240 D CB -0.454 40.245 40.800 -0.168 0.000 0.961 240 D HN 0.261 nan 8.370 nan 0.000 0.460 241 T N 0.953 115.106 114.554 -0.669 0.000 2.746 241 T HA -0.062 4.290 4.350 0.002 0.000 0.267 241 T C 2.256 176.397 174.700 -0.931 0.000 1.039 241 T CA 0.614 62.208 62.100 -0.845 0.000 1.142 241 T CB -0.122 67.998 68.868 -1.247 0.000 0.866 241 T HN 0.157 nan 8.240 nan 0.000 0.444 242 I N 0.590 120.517 120.570 -1.072 0.000 2.233 242 I HA -0.106 4.066 4.170 0.002 0.000 0.243 242 I C 2.490 178.243 176.117 -0.608 0.000 1.093 242 I CA 0.728 61.279 61.300 -1.249 0.000 1.380 242 I CB -0.401 36.754 38.000 -1.409 0.000 1.067 242 I HN 0.057 nan 8.210 nan 0.000 0.413 243 V N 1.156 120.794 119.914 -0.459 0.000 2.332 243 V HA -0.272 3.850 4.120 0.002 0.000 0.248 243 V C 2.236 178.223 176.094 -0.179 0.000 1.055 243 V CA 2.010 64.153 62.300 -0.263 0.000 1.038 243 V CB -0.845 30.850 31.823 -0.213 0.000 0.651 243 V HN 0.521 nan 8.190 nan 0.000 0.450 244 A N -0.513 122.185 122.820 -0.203 0.000 2.327 244 A HA 0.136 4.458 4.320 0.002 0.000 0.228 244 A C 0.816 178.370 177.584 -0.051 0.000 1.275 244 A CA 0.288 52.257 52.037 -0.112 0.000 0.875 244 A CB -0.343 18.591 19.000 -0.110 0.000 0.925 244 A HN 0.589 nan 8.150 nan 0.000 0.493 245 N N 0.434 119.112 118.700 -0.037 0.000 2.581 245 N HA 0.131 4.873 4.740 0.002 0.000 0.274 245 N C -3.104 172.543 175.510 0.228 0.000 1.629 245 N CA -0.444 52.677 53.050 0.119 0.000 0.884 245 N CB 1.102 39.651 38.487 0.103 0.000 1.423 245 N HN 0.285 nan 8.380 nan 0.000 0.507 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.190 63.100 0.150 0.000 0.800 246 P CB 0.000 31.741 31.700 0.068 0.000 0.726