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 2vuj_1_A DATA FIRST_RESID 3 DATA SEQUENCE QTcLTSSQTG TNNGFYYSFW KDSPGTVNFc LQSGGRYTSN WSGINNWVGG DATA SEQUENCE KGWQTGSRRN ITYSGSFNSP GNGYLALYGW TTNPLVEYYV VDSWGSWRPP DATA SEQUENCE GSDGTFLGTV NSDGGTYDIY RAQRVNAPSI IGNATFYQYW SVRQSKRVGG DATA SEQUENCE TITTGNHFDA WASVGLNLGT HNYQIMATEG YQSSGSSDIT VSEGGG 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 3 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 3 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 4 T N 1.656 116.153 114.554 -0.096 0.000 2.847 4 T HA 0.515 4.646 4.350 -0.366 0.000 0.291 4 T C -0.800 173.830 174.700 -0.117 0.000 0.998 4 T CA -0.295 61.753 62.100 -0.087 0.000 0.967 4 T CB 0.710 69.529 68.868 -0.081 0.000 0.954 4 T HN 0.629 nan 8.240 nan 0.000 0.441 5 c N 4.798 123.351 118.600 -0.078 0.000 2.295 5 c HA 0.696 5.046 4.570 -0.366 0.000 0.331 5 c C 0.083 174.167 174.090 -0.011 0.000 1.280 5 c CA -0.881 55.403 56.329 -0.076 0.000 1.746 5 c CB -0.703 41.766 42.510 -0.068 0.000 2.328 5 c HN 0.760 nan 8.230 nan 0.000 0.521 6 L N 3.121 124.363 121.223 0.032 0.000 2.354 6 L HA 0.632 4.752 4.340 -0.366 0.000 0.269 6 L C 1.002 178.004 176.870 0.220 0.000 1.005 6 L CA -0.151 54.787 54.840 0.164 0.000 0.819 6 L CB 2.171 44.426 42.059 0.327 0.000 1.311 6 L HN 0.828 nan 8.230 nan 0.000 0.423 7 T N -4.007 110.705 114.554 0.263 0.000 3.058 7 T HA 0.193 4.323 4.350 -0.366 0.000 0.278 7 T C 0.295 175.114 174.700 0.199 0.000 0.974 7 T CA 0.077 62.317 62.100 0.233 0.000 0.893 7 T CB 0.289 69.204 68.868 0.079 0.000 1.138 7 T HN 0.561 nan 8.240 nan 0.000 0.529 8 S N 0.416 116.195 115.700 0.132 0.000 2.618 8 S HA 0.652 4.903 4.470 -0.366 0.000 0.277 8 S C -0.543 173.799 174.600 -0.431 0.000 1.138 8 S CA -0.651 57.425 58.200 -0.208 0.000 0.844 8 S CB 1.595 64.708 63.200 -0.145 0.000 1.127 8 S HN 0.153 nan 8.310 nan 0.000 0.474 9 S N 1.436 116.741 115.700 -0.658 0.000 2.810 9 S HA 0.120 4.370 4.470 -0.366 0.000 0.329 9 S C -0.147 174.326 174.600 -0.212 0.000 1.231 9 S CA 0.366 58.229 58.200 -0.561 0.000 1.042 9 S CB -0.523 62.489 63.200 -0.313 0.000 0.756 9 S HN 0.692 nan 8.310 nan 0.000 0.504 10 Q N 1.045 120.780 119.800 -0.108 0.000 2.403 10 Q HA 0.372 4.493 4.340 -0.366 0.000 0.267 10 Q C -1.051 174.956 176.000 0.012 0.000 0.991 10 Q CA -0.569 55.268 55.803 0.056 0.000 0.906 10 Q CB 1.661 30.533 28.738 0.224 0.000 1.422 10 Q HN 0.759 nan 8.270 nan 0.000 0.400 11 T N -0.404 114.037 114.554 -0.187 0.000 2.940 11 T HA 0.998 5.128 4.350 -0.366 0.000 0.288 11 T C 0.230 174.479 174.700 -0.752 0.000 1.033 11 T CA 0.195 61.943 62.100 -0.586 0.000 1.033 11 T CB 1.947 70.617 68.868 -0.331 0.000 1.079 11 T HN 0.826 nan 8.240 nan 0.000 0.496 12 G N 0.657 108.654 108.800 -1.338 0.000 2.356 12 G HA2 0.554 4.295 3.960 -0.366 0.000 0.281 12 G HA3 0.554 4.295 3.960 -0.366 0.000 0.281 12 G C -0.829 173.754 174.900 -0.528 0.000 1.246 12 G CA -0.208 44.471 45.100 -0.702 0.000 0.889 12 G HN 1.348 nan 8.290 nan 0.000 0.486 13 T N -2.065 112.505 114.554 0.026 0.000 2.907 13 T HA 0.732 4.862 4.350 -0.366 0.000 0.292 13 T C -0.864 174.025 174.700 0.316 0.000 1.043 13 T CA -0.821 61.390 62.100 0.185 0.000 1.003 13 T CB 2.279 71.231 68.868 0.140 0.000 1.084 13 T HN 0.916 nan 8.240 nan 0.000 0.483 14 N N 1.322 120.194 118.700 0.287 0.000 2.542 14 N HA 0.312 4.832 4.740 -0.366 0.000 0.288 14 N C -0.824 174.802 175.510 0.192 0.000 1.115 14 N CA -0.437 52.730 53.050 0.196 0.000 0.924 14 N CB 0.740 39.290 38.487 0.105 0.000 1.526 14 N HN 0.708 nan 8.380 nan 0.000 0.515 15 N N 3.006 121.793 118.700 0.146 0.000 2.725 15 N HA -0.186 4.334 4.740 -0.366 0.000 0.251 15 N C 0.687 176.338 175.510 0.236 0.000 1.031 15 N CA 1.701 54.847 53.050 0.161 0.000 0.720 15 N CB -1.187 37.384 38.487 0.139 0.000 0.930 15 N HN 1.106 nan 8.380 nan 0.000 0.543 16 G N -2.001 106.882 108.800 0.139 0.000 2.162 16 G HA2 -0.327 3.414 3.960 -0.366 0.000 0.260 16 G HA3 -0.327 3.414 3.960 -0.366 0.000 0.260 16 G C -0.087 174.698 174.900 -0.192 0.000 0.976 16 G CA 0.500 45.598 45.100 -0.004 0.000 0.655 16 G HN 0.429 nan 8.290 nan 0.000 0.533 17 F N -0.777 119.171 119.950 -0.004 0.000 2.532 17 F HA 0.643 4.954 4.527 -0.361 0.000 0.321 17 F C 0.333 176.154 175.800 0.034 0.000 1.089 17 F CA -1.563 56.391 58.000 -0.076 0.000 0.926 17 F CB 1.243 40.168 39.000 -0.124 0.000 1.168 17 F HN 0.119 nan 8.300 nan 0.000 0.459 18 Y N 3.543 123.864 120.300 0.034 0.000 2.379 18 Y HA 0.359 4.698 4.550 -0.352 0.000 0.337 18 Y C -0.911 175.071 175.900 0.137 0.000 1.238 18 Y CA -0.783 57.337 58.100 0.035 0.000 1.405 18 Y CB 0.448 38.906 38.460 -0.005 0.000 1.310 18 Y HN 0.477 nan 8.280 nan 0.000 0.569 19 Y N 1.338 121.140 120.300 -0.830 0.000 2.534 19 Y HA 0.662 5.002 4.550 -0.351 0.000 0.345 19 Y C -1.325 174.009 175.900 -0.942 0.000 1.031 19 Y CA -1.268 56.478 58.100 -0.590 0.000 1.022 19 Y CB 1.358 39.747 38.460 -0.118 0.000 1.292 19 Y HN 0.560 nan 8.280 nan 0.000 0.459 20 S N 3.615 119.031 115.700 -0.474 0.000 2.521 20 S HA 0.775 5.025 4.470 -0.366 0.000 0.295 20 S C -2.163 172.371 174.600 -0.111 0.000 1.098 20 S CA -0.484 57.475 58.200 -0.400 0.000 0.999 20 S CB 0.958 63.786 63.200 -0.621 0.000 1.034 20 S HN 0.766 nan 8.310 nan 0.000 0.483 21 F N 5.308 125.102 119.950 -0.261 0.000 2.585 21 F HA 0.730 5.295 4.527 0.063 0.000 0.319 21 F C -1.869 173.905 175.800 -0.043 0.000 1.165 21 F CA -1.372 56.385 58.000 -0.405 0.000 0.949 21 F CB 0.979 39.446 39.000 -0.887 0.000 1.218 21 F HN 0.764 nan 8.300 nan 0.000 0.453 22 W N 8.971 130.169 121.300 -0.170 0.000 2.998 22 W HA 0.655 5.105 4.660 -0.350 0.000 0.335 22 W C -1.926 174.503 176.519 -0.150 0.000 1.110 22 W CA -0.862 56.316 57.345 -0.278 0.000 1.230 22 W CB 1.592 31.009 29.460 -0.072 0.000 1.405 22 W HN 0.705 nan 8.180 nan 0.000 0.493 23 K N 3.798 123.314 120.400 -1.474 0.000 2.527 23 K HA 0.480 4.580 4.320 -0.366 0.000 0.260 23 K C -0.912 174.740 176.600 -1.579 0.000 0.937 23 K CA -0.826 54.632 56.287 -1.382 0.000 0.826 23 K CB 2.185 34.364 32.500 -0.535 0.000 1.359 23 K HN 0.444 nan 8.250 nan 0.000 0.434 24 D N 1.249 120.929 120.400 -1.200 0.000 2.414 24 D HA 0.007 4.427 4.640 -0.366 0.000 0.259 24 D C 1.126 177.253 176.300 -0.287 0.000 1.269 24 D CA -0.078 53.647 54.000 -0.457 0.000 1.028 24 D CB 0.544 41.296 40.800 -0.081 0.000 1.093 24 D HN 0.590 nan 8.370 nan 0.000 0.545 25 S N -1.686 113.928 115.700 -0.143 0.000 2.356 25 S HA -0.002 4.249 4.470 -0.366 0.000 0.223 25 S C -1.528 173.017 174.600 -0.092 0.000 1.032 25 S CA 0.063 58.197 58.200 -0.109 0.000 1.005 25 S CB -1.776 61.389 63.200 -0.059 0.000 0.867 25 S HN 0.437 nan 8.310 nan 0.000 0.449 26 P HA 0.427 nan 4.420 nan 0.000 0.267 26 P C 0.873 178.144 177.300 -0.049 0.000 1.200 26 P CA 1.273 64.344 63.100 -0.049 0.000 0.772 26 P CB -0.142 31.535 31.700 -0.039 0.000 0.855 27 G N 1.696 110.476 108.800 -0.033 0.000 2.750 27 G HA2 -0.125 3.615 3.960 -0.366 0.000 0.228 27 G HA3 -0.125 3.615 3.960 -0.366 0.000 0.228 27 G C -0.898 173.985 174.900 -0.029 0.000 1.367 27 G CA -0.453 44.635 45.100 -0.019 0.000 0.871 27 G HN 0.620 nan 8.290 nan 0.000 0.560 28 T N 0.050 114.593 114.554 -0.019 0.000 2.812 28 T HA 0.594 4.725 4.350 -0.366 0.000 0.282 28 T C -0.173 174.497 174.700 -0.049 0.000 0.990 28 T CA -0.270 61.813 62.100 -0.029 0.000 0.960 28 T CB 1.879 70.731 68.868 -0.027 0.000 0.948 28 T HN 1.059 nan 8.240 nan 0.000 0.438 29 V N 3.877 123.748 119.914 -0.072 0.000 2.487 29 V HA 0.428 4.328 4.120 -0.366 0.000 0.298 29 V C -0.300 175.717 176.094 -0.128 0.000 1.028 29 V CA -1.073 61.108 62.300 -0.198 0.000 0.860 29 V CB 1.648 33.204 31.823 -0.445 0.000 0.991 29 V HN 0.857 nan 8.190 nan 0.000 0.427 30 N N 4.130 122.735 118.700 -0.158 0.000 2.589 30 N HA 0.435 4.955 4.740 -0.366 0.000 0.232 30 N C -1.195 174.205 175.510 -0.184 0.000 1.015 30 N CA -0.286 52.689 53.050 -0.125 0.000 0.931 30 N CB 0.910 39.346 38.487 -0.085 0.000 1.150 30 N HN 0.676 nan 8.380 nan 0.000 0.512 31 F N 3.656 123.313 119.950 -0.490 0.000 2.308 31 F HA 0.445 4.561 4.527 -0.684 0.000 0.370 31 F C -0.734 174.849 175.800 -0.361 0.000 1.100 31 F CA -0.971 56.663 58.000 -0.609 0.000 1.108 31 F CB 0.385 38.498 39.000 -1.478 0.000 1.293 31 F HN 0.325 nan 8.300 nan 0.000 0.478 32 c N 7.463 125.736 118.600 -0.544 0.000 2.298 32 c HA 0.525 4.876 4.570 -0.366 0.000 0.323 32 c C -0.026 173.783 174.090 -0.467 0.000 1.284 32 c CA -1.153 54.945 56.329 -0.386 0.000 1.577 32 c CB 0.361 42.736 42.510 -0.224 0.000 2.249 32 c HN 0.686 nan 8.230 nan 0.000 0.497 33 L N 5.009 125.991 121.223 -0.401 0.000 2.278 33 L HA 0.290 4.410 4.340 -0.366 0.000 0.287 33 L C 0.462 177.210 176.870 -0.203 0.000 1.072 33 L CA 0.145 54.780 54.840 -0.341 0.000 0.819 33 L CB 0.235 42.078 42.059 -0.360 0.000 1.176 33 L HN 0.651 nan 8.230 nan 0.000 0.435 34 Q N 1.584 121.284 119.800 -0.167 0.000 2.448 34 Q HA 0.466 4.587 4.340 -0.366 0.000 0.192 34 Q C -0.054 175.894 176.000 -0.086 0.000 1.001 34 Q CA -0.793 54.940 55.803 -0.116 0.000 1.018 34 Q CB 0.546 29.215 28.738 -0.114 0.000 1.290 34 Q HN 0.533 nan 8.270 nan 0.000 0.517 35 S N -0.220 115.443 115.700 -0.062 0.000 2.573 35 S HA 0.388 4.638 4.470 -0.366 0.000 0.277 35 S C 0.859 175.433 174.600 -0.044 0.000 1.346 35 S CA 0.242 58.425 58.200 -0.030 0.000 1.034 35 S CB 0.035 63.226 63.200 -0.016 0.000 0.879 35 S HN 0.823 nan 8.310 nan 0.000 0.528 36 G N 1.984 110.796 108.800 0.019 0.000 2.611 36 G HA2 -0.252 3.489 3.960 -0.366 0.000 0.301 36 G HA3 -0.252 3.489 3.960 -0.366 0.000 0.301 36 G C 0.730 175.463 174.900 -0.278 0.000 1.233 36 G CA 0.066 45.190 45.100 0.040 0.000 0.993 36 G HN 1.393 nan 8.290 nan 0.000 0.553 37 G N 0.157 108.528 108.800 -0.715 0.000 3.314 37 G HA2 0.431 4.172 3.960 -0.366 0.000 0.238 37 G HA3 0.431 4.172 3.960 -0.366 0.000 0.238 37 G C 0.658 175.226 174.900 -0.553 0.000 1.184 37 G CA 0.922 45.168 45.100 -1.423 0.000 0.806 37 G HN 0.695 nan 8.290 nan 0.000 0.536 38 R N 0.163 120.473 120.500 -0.317 0.000 2.368 38 R HA 0.544 4.665 4.340 -0.366 0.000 0.302 38 R C -1.002 175.214 176.300 -0.139 0.000 1.002 38 R CA -0.732 55.244 56.100 -0.206 0.000 0.929 38 R CB 0.617 30.817 30.300 -0.166 0.000 1.073 38 R HN 0.248 nan 8.270 nan 0.000 0.464 39 Y N -0.363 119.805 120.300 -0.220 0.000 2.581 39 Y HA 0.601 4.911 4.550 -0.400 0.000 0.345 39 Y C -1.167 174.588 175.900 -0.243 0.000 1.036 39 Y CA -1.047 56.850 58.100 -0.339 0.000 1.042 39 Y CB 1.669 39.820 38.460 -0.515 0.000 1.289 39 Y HN 0.634 nan 8.280 nan 0.000 0.471 40 T N -0.384 114.061 114.554 -0.183 0.000 2.908 40 T HA 0.803 4.934 4.350 -0.366 0.000 0.290 40 T C -0.626 174.086 174.700 0.021 0.000 1.034 40 T CA -0.315 61.725 62.100 -0.100 0.000 1.010 40 T CB 1.420 70.225 68.868 -0.104 0.000 1.068 40 T HN 1.374 nan 8.240 nan 0.000 0.481 41 S N 1.268 117.088 115.700 0.201 0.000 2.564 41 S HA 0.789 5.039 4.470 -0.366 0.000 0.274 41 S C -1.310 173.444 174.600 0.256 0.000 1.124 41 S CA -1.017 57.346 58.200 0.272 0.000 0.869 41 S CB 1.328 64.938 63.200 0.684 0.000 1.105 41 S HN 1.207 nan 8.310 nan 0.000 0.472 42 N N -0.289 118.494 118.700 0.138 0.000 2.242 42 N HA 0.819 5.340 4.740 -0.366 0.000 0.292 42 N C -1.271 174.316 175.510 0.129 0.000 1.125 42 N CA -0.910 52.187 53.050 0.079 0.000 0.783 42 N CB 0.985 39.431 38.487 -0.069 0.000 1.558 42 N HN 0.952 nan 8.380 nan 0.000 0.472 43 W N -0.784 120.467 121.300 -0.081 0.000 3.083 43 W HA 0.834 5.226 4.660 -0.448 0.000 0.333 43 W C -1.390 175.100 176.519 -0.048 0.000 1.217 43 W CA -1.039 56.222 57.345 -0.141 0.000 1.170 43 W CB 1.617 30.987 29.460 -0.151 0.000 1.437 43 W HN 0.590 nan 8.180 nan 0.000 0.557 44 S N 1.149 116.927 115.700 0.129 0.000 2.605 44 S HA 0.461 4.711 4.470 -0.366 0.000 0.279 44 S C 0.279 174.912 174.600 0.055 0.000 1.166 44 S CA 0.074 58.291 58.200 0.029 0.000 0.975 44 S CB 0.598 63.776 63.200 -0.037 0.000 1.111 44 S HN 2.179 nan 8.310 nan 0.000 0.465 45 G N 3.168 112.001 108.800 0.055 0.000 2.203 45 G HA2 -0.256 3.485 3.960 -0.366 0.000 0.263 45 G HA3 -0.256 3.485 3.960 -0.366 0.000 0.263 45 G C 0.070 174.990 174.900 0.033 0.000 1.012 45 G CA 0.905 46.022 45.100 0.029 0.000 0.749 45 G HN 1.396 nan 8.290 nan 0.000 0.512 46 I N -2.799 117.826 120.570 0.091 0.000 2.886 46 I HA 0.686 4.637 4.170 -0.366 0.000 0.299 46 I C 1.042 177.161 176.117 0.003 0.000 1.044 46 I CA -0.500 60.839 61.300 0.066 0.000 1.310 46 I CB 0.778 38.865 38.000 0.145 0.000 1.441 46 I HN -0.019 nan 8.210 nan 0.000 0.578 47 N N 1.848 120.530 118.700 -0.031 0.000 2.245 47 N HA 0.053 4.574 4.740 -0.366 0.000 0.185 47 N C -0.181 175.303 175.510 -0.042 0.000 1.036 47 N CA 0.752 53.744 53.050 -0.097 0.000 0.857 47 N CB 0.187 38.646 38.487 -0.047 0.000 1.015 47 N HN 0.834 nan 8.380 nan 0.000 0.436 48 N N -0.806 117.958 118.700 0.107 0.000 2.446 48 N HA 0.264 4.784 4.740 -0.366 0.000 0.272 48 N C -2.089 173.564 175.510 0.238 0.000 1.127 48 N CA -0.823 52.398 53.050 0.285 0.000 0.896 48 N CB 0.931 39.736 38.487 0.530 0.000 1.658 48 N HN 0.329 nan 8.380 nan 0.000 0.483 49 W N 2.579 123.917 121.300 0.065 0.000 3.296 49 W HA 0.745 5.383 4.660 -0.037 0.000 0.314 49 W C -2.296 174.300 176.519 0.128 0.000 1.238 49 W CA -0.721 56.639 57.345 0.024 0.000 1.193 49 W CB 0.325 29.741 29.460 -0.073 0.000 1.383 49 W HN 0.277 nan 8.180 nan 0.000 0.545 50 V N 2.588 122.552 119.914 0.082 0.000 2.733 50 V HA 0.921 4.821 4.120 -0.366 0.000 0.306 50 V C -0.002 176.043 176.094 -0.083 0.000 1.084 50 V CA -0.131 61.942 62.300 -0.378 0.000 0.905 50 V CB 1.347 33.022 31.823 -0.247 0.000 1.010 50 V HN 1.050 nan 8.190 nan 0.000 0.424 51 G N 1.468 110.095 108.800 -0.288 0.000 2.601 51 G HA2 0.861 4.601 3.960 -0.366 0.000 0.291 51 G HA3 0.861 4.601 3.960 -0.366 0.000 0.291 51 G C -0.636 174.222 174.900 -0.070 0.000 1.456 51 G CA 0.218 45.273 45.100 -0.074 0.000 0.804 51 G HN 1.403 nan 8.290 nan 0.000 0.499 52 G N -0.763 107.977 108.800 -0.099 0.000 2.315 52 G HA2 0.522 4.263 3.960 -0.366 0.000 0.294 52 G HA3 0.522 4.263 3.960 -0.366 0.000 0.294 52 G C -1.646 173.208 174.900 -0.077 0.000 1.300 52 G CA -0.848 43.986 45.100 -0.443 0.000 0.843 52 G HN 0.578 nan 8.290 nan 0.000 0.527 53 K N -0.722 119.693 120.400 0.025 0.000 2.166 53 K HA 0.783 4.883 4.320 -0.366 0.000 0.245 53 K C 0.427 177.124 176.600 0.161 0.000 0.967 53 K CA 0.169 56.539 56.287 0.139 0.000 0.863 53 K CB 1.971 34.523 32.500 0.087 0.000 1.107 53 K HN 1.155 nan 8.250 nan 0.000 0.436 54 G N 0.788 109.651 108.800 0.104 0.000 2.600 54 G HA2 0.125 3.865 3.960 -0.366 0.000 0.072 54 G HA3 0.125 3.865 3.960 -0.366 0.000 0.072 54 G C -1.752 172.925 174.900 -0.372 0.000 1.051 54 G CA -0.653 44.356 45.100 -0.152 0.000 1.230 54 G HN 0.493 nan 8.290 nan 0.000 0.547 55 W N 1.035 122.575 121.300 0.400 0.000 2.819 55 W HA 0.504 4.949 4.660 -0.358 0.000 0.337 55 W C 0.820 177.321 176.519 -0.030 0.000 1.077 55 W CA -0.490 56.982 57.345 0.212 0.000 1.226 55 W CB 2.050 31.586 29.460 0.127 0.000 1.419 55 W HN 0.743 nan 8.180 nan 0.000 0.502 56 Q N 0.934 120.680 119.800 -0.090 0.000 2.124 56 Q HA -0.092 4.028 4.340 -0.366 0.000 0.202 56 Q C 0.270 176.174 176.000 -0.160 0.000 0.977 56 Q CA 1.414 56.899 55.803 -0.530 0.000 0.850 56 Q CB 0.269 28.848 28.738 -0.265 0.000 0.901 56 Q HN 0.233 nan 8.270 nan 0.000 0.429 57 T N 0.480 115.066 114.554 0.052 0.000 2.892 57 T HA 0.481 4.611 4.350 -0.366 0.000 0.311 57 T C -0.292 174.473 174.700 0.108 0.000 1.033 57 T CA -0.343 61.804 62.100 0.079 0.000 0.991 57 T CB 1.376 70.275 68.868 0.052 0.000 0.981 57 T HN 0.364 nan 8.240 nan 0.000 0.457 58 G N 2.401 111.271 108.800 0.118 0.000 2.630 58 G HA2 0.473 4.213 3.960 -0.366 0.000 0.236 58 G HA3 0.473 4.213 3.960 -0.366 0.000 0.236 58 G C 0.136 174.859 174.900 -0.295 0.000 1.248 58 G CA -0.015 45.070 45.100 -0.025 0.000 0.844 58 G HN 0.938 nan 8.290 nan 0.000 0.588 59 S N -0.279 115.210 115.700 -0.351 0.000 2.800 59 S HA 0.407 4.658 4.470 -0.366 0.000 0.293 59 S C 0.444 174.948 174.600 -0.159 0.000 1.209 59 S CA -0.969 57.057 58.200 -0.289 0.000 0.884 59 S CB 1.231 64.309 63.200 -0.203 0.000 1.244 59 S HN 0.516 nan 8.310 nan 0.000 0.540 60 R N 0.912 121.353 120.500 -0.098 0.000 2.346 60 R HA 0.162 4.282 4.340 -0.366 0.000 0.225 60 R C 0.520 176.674 176.300 -0.244 0.000 0.987 60 R CA -0.236 55.765 56.100 -0.165 0.000 1.106 60 R CB -0.448 29.813 30.300 -0.065 0.000 1.090 60 R HN 0.580 nan 8.270 nan 0.000 0.502 61 R N 0.899 121.232 120.500 -0.278 0.000 2.697 61 R HA 0.013 4.133 4.340 -0.366 0.000 0.265 61 R C -0.579 175.558 176.300 -0.271 0.000 1.009 61 R CA -0.140 55.781 56.100 -0.299 0.000 1.099 61 R CB 0.249 30.266 30.300 -0.471 0.000 0.965 61 R HN -0.124 nan 8.270 nan 0.000 0.428 62 N N 2.335 120.923 118.700 -0.187 0.000 2.444 62 N HA 0.235 4.756 4.740 -0.366 0.000 0.271 62 N C -0.586 174.885 175.510 -0.065 0.000 1.069 62 N CA -0.205 52.773 53.050 -0.120 0.000 0.965 62 N CB 1.033 39.479 38.487 -0.068 0.000 1.092 62 N HN 0.491 nan 8.380 nan 0.000 0.476 63 I N 1.516 122.086 120.570 0.001 0.000 2.355 63 I HA 0.181 4.132 4.170 -0.366 0.000 0.288 63 I C 0.071 176.329 176.117 0.235 0.000 0.999 63 I CA -0.384 61.002 61.300 0.144 0.000 1.163 63 I CB 1.392 39.505 38.000 0.189 0.000 1.316 63 I HN 0.177 nan 8.210 nan 0.000 0.454 64 T N 5.994 120.706 114.554 0.263 0.000 2.794 64 T HA 0.541 4.671 4.350 -0.366 0.000 0.280 64 T C -0.852 174.026 174.700 0.296 0.000 0.987 64 T CA -0.367 61.863 62.100 0.217 0.000 0.993 64 T CB 0.806 69.751 68.868 0.128 0.000 0.939 64 T HN 0.456 nan 8.240 nan 0.000 0.449 65 Y N 0.328 120.704 120.300 0.128 0.000 2.609 65 Y HA 0.833 5.165 4.550 -0.364 0.000 0.342 65 Y C -0.515 175.429 175.900 0.073 0.000 1.058 65 Y CA -1.397 56.765 58.100 0.104 0.000 1.055 65 Y CB 1.357 39.892 38.460 0.125 0.000 1.292 65 Y HN 0.666 nan 8.280 nan 0.000 0.476 66 S N 0.543 116.254 115.700 0.017 0.000 2.570 66 S HA 0.965 5.215 4.470 -0.366 0.000 0.270 66 S C -0.410 174.232 174.600 0.071 0.000 1.149 66 S CA -0.179 57.993 58.200 -0.047 0.000 0.837 66 S CB 1.407 64.573 63.200 -0.057 0.000 1.124 66 S HN 2.378 nan 8.310 nan 0.000 0.465 67 G N 0.811 109.648 108.800 0.062 0.000 2.292 67 G HA2 0.378 4.118 3.960 -0.366 0.000 0.194 67 G HA3 0.378 4.118 3.960 -0.366 0.000 0.194 67 G C -0.810 174.155 174.900 0.109 0.000 1.329 67 G CA -0.027 45.112 45.100 0.065 0.000 1.100 67 G HN 1.788 nan 8.290 nan 0.000 0.470 68 S N -0.863 114.912 115.700 0.125 0.000 2.526 68 S HA 0.807 5.057 4.470 -0.366 0.000 0.293 68 S C -1.727 173.045 174.600 0.286 0.000 1.092 68 S CA -0.348 57.948 58.200 0.159 0.000 0.980 68 S CB 1.430 64.679 63.200 0.083 0.000 1.048 68 S HN 1.736 nan 8.310 nan 0.000 0.483 69 F N 4.819 124.845 119.950 0.127 0.000 2.585 69 F HA 0.606 4.904 4.527 -0.380 0.000 0.319 69 F C -1.199 174.690 175.800 0.148 0.000 1.165 69 F CA -0.633 57.480 58.000 0.189 0.000 0.949 69 F CB 1.511 40.648 39.000 0.229 0.000 1.218 69 F HN 0.589 nan 8.300 nan 0.000 0.453 70 N N 4.226 122.709 118.700 -0.362 0.000 2.540 70 N HA 0.282 4.802 4.740 -0.366 0.000 0.275 70 N C -1.880 173.328 175.510 -0.504 0.000 1.053 70 N CA 0.010 52.831 53.050 -0.382 0.000 0.876 70 N CB 1.816 40.178 38.487 -0.208 0.000 1.284 70 N HN 0.497 nan 8.380 nan 0.000 0.518 71 S N 4.500 119.892 115.700 -0.512 0.000 2.389 71 S HA 0.445 4.696 4.470 -0.366 0.000 0.201 71 S C -1.938 172.619 174.600 -0.073 0.000 1.422 71 S CA -1.157 56.901 58.200 -0.238 0.000 1.216 71 S CB 0.909 64.001 63.200 -0.180 0.000 1.130 71 S HN 0.373 nan 8.310 nan 0.000 0.465 72 P HA 0.133 nan 4.420 nan 0.000 0.221 72 P C 0.963 178.307 177.300 0.074 0.000 1.150 72 P CA 0.661 63.759 63.100 -0.004 0.000 0.800 72 P CB 0.124 31.802 31.700 -0.036 0.000 0.787 73 G N -0.822 108.047 108.800 0.116 0.000 2.940 73 G HA2 0.155 3.896 3.960 -0.366 0.000 0.164 73 G HA3 0.155 3.896 3.960 -0.366 0.000 0.164 73 G C -0.581 174.483 174.900 0.274 0.000 1.326 73 G CA -0.244 44.964 45.100 0.181 0.000 1.020 73 G HN 0.001 nan 8.290 nan 0.000 0.586 74 N N 0.640 119.509 118.700 0.283 0.000 2.401 74 N HA 0.497 5.018 4.740 -0.366 0.000 0.255 74 N C -0.077 175.599 175.510 0.277 0.000 1.110 74 N CA 0.164 53.398 53.050 0.306 0.000 0.949 74 N CB 0.533 39.156 38.487 0.228 0.000 1.110 74 N HN 0.721 nan 8.380 nan 0.000 0.490 75 G N 1.892 110.898 108.800 0.343 0.000 2.692 75 G HA2 0.587 4.328 3.960 -0.366 0.000 0.291 75 G HA3 0.587 4.328 3.960 -0.366 0.000 0.291 75 G C -2.010 173.208 174.900 0.529 0.000 1.423 75 G CA -0.393 44.885 45.100 0.297 0.000 0.843 75 G HN 0.333 nan 8.290 nan 0.000 0.486 76 Y N -1.050 119.523 120.300 0.456 0.000 2.576 76 Y HA 0.754 5.087 4.550 -0.361 0.000 0.346 76 Y C -0.542 175.252 175.900 -0.176 0.000 1.018 76 Y CA -1.676 56.584 58.100 0.266 0.000 1.050 76 Y CB 2.358 40.966 38.460 0.246 0.000 1.280 76 Y HN 0.509 nan 8.280 nan 0.000 0.474 77 L N 2.199 123.260 121.223 -0.270 0.000 2.372 77 L HA 0.953 5.074 4.340 -0.366 0.000 0.274 77 L C -1.084 175.742 176.870 -0.073 0.000 0.988 77 L CA -0.554 54.030 54.840 -0.427 0.000 0.833 77 L CB 0.835 42.368 42.059 -0.876 0.000 1.236 77 L HN 0.744 nan 8.230 nan 0.000 0.410 78 A N 4.313 127.133 122.820 0.001 0.000 2.566 78 A HA 0.595 4.696 4.320 -0.366 0.000 0.297 78 A C -1.711 175.921 177.584 0.081 0.000 1.059 78 A CA -0.659 51.449 52.037 0.117 0.000 0.691 78 A CB 1.136 20.347 19.000 0.351 0.000 1.282 78 A HN 0.711 nan 8.150 nan 0.000 0.401 79 L N 1.941 123.218 121.223 0.090 0.000 2.490 79 L HA 0.493 4.613 4.340 -0.366 0.000 0.274 79 L C -0.755 176.200 176.870 0.141 0.000 1.201 79 L CA 0.883 55.810 54.840 0.146 0.000 0.869 79 L CB 0.052 42.204 42.059 0.155 0.000 1.123 79 L HN 0.730 nan 8.230 nan 0.000 0.484 80 Y N 4.437 124.656 120.300 -0.136 0.000 2.441 80 Y HA 0.711 5.046 4.550 -0.357 0.000 0.334 80 Y C -0.308 175.245 175.900 -0.578 0.000 1.061 80 Y CA -0.056 57.724 58.100 -0.532 0.000 1.032 80 Y CB 1.618 39.795 38.460 -0.471 0.000 1.266 80 Y HN 0.766 nan 8.280 nan 0.000 0.441 81 G N 2.474 110.133 108.800 -1.901 0.000 2.554 81 G HA2 0.478 4.218 3.960 -0.366 0.000 0.306 81 G HA3 0.478 4.218 3.960 -0.366 0.000 0.306 81 G C -2.524 171.350 174.900 -1.709 0.000 1.320 81 G CA -0.880 43.291 45.100 -1.549 0.000 0.800 81 G HN 0.548 nan 8.290 nan 0.000 0.481 82 W N -0.293 120.461 121.300 -0.910 0.000 3.033 82 W HA 0.675 5.111 4.660 -0.374 0.000 0.336 82 W C 0.206 176.560 176.519 -0.275 0.000 1.173 82 W CA -0.339 56.632 57.345 -0.623 0.000 1.185 82 W CB 2.345 31.350 29.460 -0.759 0.000 1.425 82 W HN 0.753 nan 8.180 nan 0.000 0.536 83 T N -1.730 112.801 114.554 -0.038 0.000 2.916 83 T HA 0.870 5.000 4.350 -0.366 0.000 0.292 83 T C -0.289 174.360 174.700 -0.086 0.000 1.064 83 T CA -0.689 61.335 62.100 -0.128 0.000 1.011 83 T CB 1.617 70.307 68.868 -0.297 0.000 1.152 83 T HN 0.446 nan 8.240 nan 0.000 0.510 84 T N -0.641 113.853 114.554 -0.100 0.000 2.932 84 T HA 0.564 4.695 4.350 -0.366 0.000 0.289 84 T C 0.064 174.722 174.700 -0.070 0.000 1.039 84 T CA -0.751 61.301 62.100 -0.079 0.000 1.024 84 T CB 0.958 69.777 68.868 -0.082 0.000 1.090 84 T HN 0.996 nan 8.240 nan 0.000 0.496 85 N N 2.195 120.868 118.700 -0.045 0.000 2.642 85 N HA -0.106 4.415 4.740 -0.366 0.000 0.269 85 N C -2.475 173.018 175.510 -0.029 0.000 1.073 85 N CA 0.136 53.169 53.050 -0.029 0.000 0.748 85 N CB -0.797 37.670 38.487 -0.032 0.000 0.894 85 N HN 0.669 nan 8.380 nan 0.000 0.548 86 P HA 0.085 nan 4.420 nan 0.000 0.275 86 P C 0.284 177.577 177.300 -0.012 0.000 1.228 86 P CA -0.536 62.575 63.100 0.018 0.000 0.786 86 P CB 0.748 32.492 31.700 0.073 0.000 0.927 87 L N 2.977 124.209 121.223 0.014 0.000 2.530 87 L HA 0.137 4.258 4.340 -0.366 0.000 0.273 87 L C -0.552 176.329 176.870 0.017 0.000 1.141 87 L CA 0.086 54.934 54.840 0.013 0.000 0.905 87 L CB 0.133 42.212 42.059 0.035 0.000 1.202 87 L HN 0.128 nan 8.230 nan 0.000 0.473 88 V N 4.893 124.749 119.914 -0.097 0.000 2.638 88 V HA 0.317 4.217 4.120 -0.366 0.000 0.306 88 V C -0.293 175.469 176.094 -0.553 0.000 1.052 88 V CA -0.808 61.300 62.300 -0.320 0.000 0.885 88 V CB 2.144 33.613 31.823 -0.589 0.000 0.999 88 V HN 0.667 nan 8.190 nan 0.000 0.424 89 E N 3.803 123.497 120.200 -0.844 0.000 2.133 89 E HA 0.531 4.661 4.350 -0.366 0.000 0.274 89 E C -1.694 174.347 176.600 -0.932 0.000 0.930 89 E CA -0.550 54.942 56.400 -1.513 0.000 0.770 89 E CB 1.317 29.993 29.700 -1.706 0.000 1.104 89 E HN 0.699 nan 8.360 nan 0.000 0.403 90 Y N 2.520 122.223 120.300 -0.996 0.000 2.509 90 Y HA 0.628 4.962 4.550 -0.361 0.000 0.341 90 Y C -1.775 173.771 175.900 -0.590 0.000 1.038 90 Y CA -1.137 56.574 58.100 -0.649 0.000 1.089 90 Y CB 0.996 39.281 38.460 -0.291 0.000 1.241 90 Y HN 0.325 nan 8.280 nan 0.000 0.468 91 Y N 1.181 121.377 120.300 -0.173 0.000 2.457 91 Y HA 0.624 4.952 4.550 -0.370 0.000 0.343 91 Y C -1.161 174.919 175.900 0.299 0.000 0.994 91 Y CA -1.362 56.704 58.100 -0.057 0.000 1.031 91 Y CB 2.629 40.802 38.460 -0.478 0.000 1.246 91 Y HN 0.560 nan 8.280 nan 0.000 0.449 92 V N 4.496 124.648 119.914 0.397 0.000 2.325 92 V HA 0.309 4.210 4.120 -0.366 0.000 0.280 92 V C -0.692 175.582 176.094 0.301 0.000 1.016 92 V CA -0.833 61.605 62.300 0.229 0.000 0.818 92 V CB 1.211 32.885 31.823 -0.248 0.000 1.019 92 V HN 0.537 nan 8.190 nan 0.000 0.434 93 V N 4.378 124.555 119.914 0.438 0.000 2.385 93 V HA 0.279 4.180 4.120 -0.366 0.000 0.269 93 V C 0.654 177.054 176.094 0.511 0.000 1.043 93 V CA -0.002 62.551 62.300 0.423 0.000 0.906 93 V CB 1.318 33.354 31.823 0.355 0.000 0.995 93 V HN 0.804 nan 8.190 nan 0.000 0.467 94 D N 1.841 122.483 120.400 0.403 0.000 2.323 94 D HA 0.117 4.537 4.640 -0.366 0.000 0.218 94 D C 0.969 177.462 176.300 0.322 0.000 0.973 94 D CA 0.888 55.128 54.000 0.400 0.000 0.890 94 D CB 0.727 41.766 40.800 0.399 0.000 1.011 94 D HN 0.545 nan 8.370 nan 0.000 0.499 95 S N -1.576 114.273 115.700 0.248 0.000 2.667 95 S HA 0.706 4.956 4.470 -0.366 0.000 0.292 95 S C -1.859 173.010 174.600 0.448 0.000 1.126 95 S CA -0.893 57.414 58.200 0.178 0.000 0.881 95 S CB 0.851 64.110 63.200 0.098 0.000 1.132 95 S HN 0.216 nan 8.310 nan 0.000 0.492 96 W N 0.023 121.577 121.300 0.424 0.000 2.988 96 W HA 0.789 5.227 4.660 -0.370 0.000 0.355 96 W C 0.023 176.907 176.519 0.608 0.000 1.233 96 W CA -0.468 57.230 57.345 0.588 0.000 1.176 96 W CB 0.151 29.892 29.460 0.469 0.000 1.477 96 W HN 0.792 nan 8.180 nan 0.000 0.582 97 G N 0.223 109.459 108.800 0.727 0.000 3.380 97 G HA2 0.248 3.988 3.960 -0.366 0.000 0.188 97 G HA3 0.248 3.988 3.960 -0.366 0.000 0.188 97 G C 0.987 176.155 174.900 0.448 0.000 1.892 97 G CA 0.341 45.690 45.100 0.415 0.000 0.912 97 G HN 0.954 nan 8.290 nan 0.000 0.609 98 S N -2.185 113.768 115.700 0.422 0.000 2.481 98 S HA 0.015 4.266 4.470 -0.366 0.000 0.231 98 S C 0.304 175.216 174.600 0.519 0.000 0.996 98 S CA 0.495 58.929 58.200 0.391 0.000 0.942 98 S CB -0.093 63.289 63.200 0.303 0.000 0.768 98 S HN 0.403 nan 8.310 nan 0.000 0.520 99 W N 1.989 123.528 121.300 0.398 0.000 2.687 99 W HA 0.507 4.948 4.660 -0.366 0.000 0.328 99 W C -0.498 176.090 176.519 0.116 0.000 1.012 99 W CA -1.052 56.432 57.345 0.230 0.000 1.262 99 W CB 1.188 30.752 29.460 0.174 0.000 1.331 99 W HN -0.065 nan 8.180 nan 0.000 0.433 100 R N 7.306 127.503 120.500 -0.505 0.000 2.370 100 R HA 0.228 4.348 4.340 -0.366 0.000 0.309 100 R C -1.978 173.599 176.300 -1.205 0.000 1.059 100 R CA -0.949 54.418 56.100 -1.222 0.000 0.981 100 R CB 0.660 30.238 30.300 -1.203 0.000 0.972 100 R HN 0.181 nan 8.270 nan 0.000 0.437 101 P HA 0.159 nan 4.420 nan 0.000 0.276 101 P C -2.416 174.078 177.300 -1.344 0.000 1.261 101 P CA -1.409 61.051 63.100 -1.066 0.000 0.800 101 P CB 0.919 31.946 31.700 -1.122 0.000 1.066 102 P HA 0.098 nan 4.420 nan 0.000 0.255 102 P C 0.796 177.642 177.300 -0.757 0.000 1.248 102 P CA 0.623 62.796 63.100 -1.546 0.000 0.807 102 P CB -0.191 30.296 31.700 -2.021 0.000 1.150 103 G N 1.257 109.497 108.800 -0.934 0.000 2.725 103 G HA2 -0.260 3.481 3.960 -0.366 0.000 0.220 103 G HA3 -0.260 3.481 3.960 -0.366 0.000 0.220 103 G C 0.936 175.640 174.900 -0.327 0.000 1.357 103 G CA 0.127 44.879 45.100 -0.580 0.000 0.866 103 G HN 0.234 nan 8.290 nan 0.000 0.548 104 S N -0.881 114.740 115.700 -0.132 0.000 2.442 104 S HA -0.090 4.160 4.470 -0.366 0.000 0.236 104 S C 1.534 176.101 174.600 -0.055 0.000 1.007 104 S CA 2.078 60.230 58.200 -0.080 0.000 0.965 104 S CB -0.109 63.078 63.200 -0.022 0.000 0.773 104 S HN 0.607 nan 8.310 nan 0.000 0.504 105 D N 2.274 122.642 120.400 -0.053 0.000 2.309 105 D HA 0.107 4.528 4.640 -0.366 0.000 0.212 105 D C 1.048 177.322 176.300 -0.043 0.000 0.968 105 D CA 0.978 54.956 54.000 -0.037 0.000 0.882 105 D CB -0.744 40.038 40.800 -0.031 0.000 0.918 105 D HN 0.586 nan 8.370 nan 0.000 0.503 106 G N -0.406 108.319 108.800 -0.124 0.000 2.395 106 G HA2 0.338 4.078 3.960 -0.366 0.000 0.283 106 G HA3 0.338 4.078 3.960 -0.366 0.000 0.283 106 G C -0.290 174.677 174.900 0.112 0.000 1.178 106 G CA -0.268 44.787 45.100 -0.074 0.000 0.837 106 G HN -0.104 nan 8.290 nan 0.000 0.518 107 T N 2.352 117.019 114.554 0.188 0.000 2.743 107 T HA 0.264 4.394 4.350 -0.366 0.000 0.292 107 T C -0.483 174.348 174.700 0.219 0.000 0.972 107 T CA -0.161 62.045 62.100 0.175 0.000 0.967 107 T CB 0.564 69.485 68.868 0.089 0.000 0.926 107 T HN 0.342 nan 8.240 nan 0.000 0.459 108 F N 4.495 124.470 119.950 0.043 0.000 2.467 108 F HA 0.332 4.639 4.527 -0.367 0.000 0.362 108 F C 0.381 176.087 175.800 -0.157 0.000 1.090 108 F CA -0.613 57.270 58.000 -0.195 0.000 1.202 108 F CB 0.328 39.210 39.000 -0.197 0.000 1.113 108 F HN 0.516 nan 8.300 nan 0.000 0.541 109 L N 5.058 125.729 121.223 -0.919 0.000 2.781 109 L HA 0.483 4.604 4.340 -0.366 0.000 0.245 109 L C 0.894 177.280 176.870 -0.807 0.000 1.118 109 L CA 0.391 54.835 54.840 -0.660 0.000 0.918 109 L CB 0.022 41.864 42.059 -0.361 0.000 1.246 109 L HN 0.927 nan 8.230 nan 0.000 0.526 110 G N 0.033 108.020 108.800 -1.355 0.000 2.320 110 G HA2 0.152 3.892 3.960 -0.366 0.000 0.274 110 G HA3 0.152 3.892 3.960 -0.366 0.000 0.274 110 G C -0.920 173.753 174.900 -0.378 0.000 1.324 110 G CA -0.126 44.503 45.100 -0.785 0.000 0.957 110 G HN -0.021 nan 8.290 nan 0.000 0.481 111 T N -3.073 111.440 114.554 -0.067 0.000 2.901 111 T HA 0.848 4.979 4.350 -0.366 0.000 0.293 111 T C -1.113 173.624 174.700 0.062 0.000 1.084 111 T CA -0.240 61.911 62.100 0.086 0.000 1.008 111 T CB 1.897 70.857 68.868 0.154 0.000 1.170 111 T HN 2.113 nan 8.240 nan 0.000 0.509 112 V N 1.355 121.335 119.914 0.110 0.000 2.733 112 V HA 0.549 4.449 4.120 -0.366 0.000 0.306 112 V C -1.687 174.457 176.094 0.083 0.000 1.084 112 V CA -0.949 61.363 62.300 0.021 0.000 0.905 112 V CB 2.066 33.818 31.823 -0.119 0.000 1.010 112 V HN 0.988 nan 8.190 nan 0.000 0.424 113 N N 4.090 122.809 118.700 0.031 0.000 2.422 113 N HA 0.564 5.084 4.740 -0.366 0.000 0.266 113 N C -0.800 174.720 175.510 0.017 0.000 1.007 113 N CA -0.054 53.038 53.050 0.071 0.000 0.941 113 N CB 1.720 40.234 38.487 0.045 0.000 1.115 113 N HN 0.664 nan 8.380 nan 0.000 0.492 114 S N 0.785 116.552 115.700 0.112 0.000 2.533 114 S HA 0.200 4.451 4.470 -0.366 0.000 0.271 114 S C -1.193 173.523 174.600 0.193 0.000 1.143 114 S CA -0.651 57.574 58.200 0.042 0.000 0.891 114 S CB 0.610 63.675 63.200 -0.226 0.000 1.105 114 S HN 0.590 nan 8.310 nan 0.000 0.468 115 D N 2.652 123.120 120.400 0.114 0.000 2.708 115 D HA -0.188 4.232 4.640 -0.366 0.000 0.236 115 D C 0.926 177.314 176.300 0.147 0.000 1.146 115 D CA 1.588 55.670 54.000 0.136 0.000 0.662 115 D CB -1.510 39.402 40.800 0.186 0.000 1.059 115 D HN 1.467 nan 8.370 nan 0.000 0.428 116 G N -1.234 107.632 108.800 0.110 0.000 2.168 116 G HA2 -0.185 3.555 3.960 -0.366 0.000 0.263 116 G HA3 -0.185 3.555 3.960 -0.366 0.000 0.263 116 G C 0.558 175.511 174.900 0.088 0.000 0.977 116 G CA 0.685 45.836 45.100 0.084 0.000 0.659 116 G HN 0.947 nan 8.290 nan 0.000 0.533 117 G N -1.401 107.483 108.800 0.140 0.000 2.473 117 G HA2 0.702 4.443 3.960 -0.366 0.000 0.321 117 G HA3 0.702 4.443 3.960 -0.366 0.000 0.321 117 G C -0.506 174.454 174.900 0.100 0.000 1.200 117 G CA 0.289 45.426 45.100 0.061 0.000 0.963 117 G HN 0.530 nan 8.290 nan 0.000 0.483 118 T N 0.486 115.043 114.554 0.006 0.000 2.824 118 T HA 0.522 4.652 4.350 -0.366 0.000 0.280 118 T C -1.286 173.423 174.700 0.016 0.000 0.995 118 T CA 0.088 62.242 62.100 0.091 0.000 1.009 118 T CB 0.921 69.836 68.868 0.077 0.000 0.955 118 T HN 0.336 nan 8.240 nan 0.000 0.452 119 Y N 0.930 121.341 120.300 0.184 0.000 2.409 119 Y HA 0.318 4.647 4.550 -0.368 0.000 0.343 119 Y C 0.323 176.363 175.900 0.234 0.000 0.973 119 Y CA -1.260 56.996 58.100 0.259 0.000 1.064 119 Y CB 1.356 40.044 38.460 0.380 0.000 1.207 119 Y HN 0.545 nan 8.280 nan 0.000 0.452 120 D N 3.781 124.405 120.400 0.372 0.000 2.350 120 D HA 0.257 4.677 4.640 -0.366 0.000 0.249 120 D C -0.360 176.070 176.300 0.218 0.000 1.119 120 D CA 0.236 54.403 54.000 0.278 0.000 0.886 120 D CB 1.568 42.476 40.800 0.179 0.000 1.195 120 D HN 0.402 nan 8.370 nan 0.000 0.437 121 I N 2.625 123.192 120.570 -0.006 0.000 2.315 121 I HA 0.203 4.153 4.170 -0.366 0.000 0.291 121 I C -0.544 175.419 176.117 -0.256 0.000 1.006 121 I CA -0.518 60.793 61.300 0.018 0.000 1.265 121 I CB 0.423 38.446 38.000 0.038 0.000 1.387 121 I HN 0.187 nan 8.210 nan 0.000 0.475 122 Y N 4.865 125.243 120.300 0.130 0.000 2.536 122 Y HA 0.611 4.942 4.550 -0.365 0.000 0.347 122 Y C -0.097 175.870 175.900 0.111 0.000 1.000 122 Y CA -0.967 57.183 58.100 0.084 0.000 1.051 122 Y CB 1.779 40.245 38.460 0.010 0.000 1.259 122 Y HN 0.419 nan 8.280 nan 0.000 0.468 123 R N 1.785 122.424 120.500 0.231 0.000 2.494 123 R HA 0.895 5.016 4.340 -0.366 0.000 0.305 123 R C -1.457 175.007 176.300 0.272 0.000 0.959 123 R CA -0.491 55.745 56.100 0.227 0.000 0.864 123 R CB 1.254 31.569 30.300 0.025 0.000 1.159 123 R HN 0.891 nan 8.270 nan 0.000 0.446 124 A N 3.180 126.214 122.820 0.357 0.000 2.435 124 A HA 0.472 4.573 4.320 -0.366 0.000 0.296 124 A C -1.510 176.227 177.584 0.255 0.000 1.147 124 A CA -0.696 51.497 52.037 0.261 0.000 0.775 124 A CB 2.127 21.264 19.000 0.229 0.000 1.340 124 A HN 0.689 nan 8.150 nan 0.000 0.427 125 Q N 0.355 120.204 119.800 0.081 0.000 2.375 125 Q HA 0.495 4.615 4.340 -0.366 0.000 0.271 125 Q C -1.293 174.548 176.000 -0.266 0.000 1.074 125 Q CA -0.776 54.945 55.803 -0.137 0.000 0.808 125 Q CB 1.441 30.049 28.738 -0.215 0.000 1.327 125 Q HN 0.667 nan 8.270 nan 0.000 0.441 126 R N 2.636 122.803 120.500 -0.554 0.000 2.275 126 R HA 0.228 4.348 4.340 -0.366 0.000 0.326 126 R C -0.591 175.414 176.300 -0.490 0.000 0.973 126 R CA -0.514 55.211 56.100 -0.626 0.000 0.854 126 R CB 1.188 30.798 30.300 -1.150 0.000 1.156 126 R HN 0.629 nan 8.270 nan 0.000 0.487 127 V N 2.863 122.620 119.914 -0.262 0.000 5.894 127 V HA -0.314 3.586 4.120 -0.366 0.000 0.155 127 V C 0.788 176.836 176.094 -0.078 0.000 0.731 127 V CA 1.197 63.413 62.300 -0.141 0.000 0.542 127 V CB -1.857 29.903 31.823 -0.105 0.000 0.473 127 V HN 0.987 nan 8.190 nan 0.000 0.381 128 N N 1.395 120.067 118.700 -0.047 0.000 2.985 128 N HA -0.045 4.476 4.740 -0.366 0.000 0.303 128 N C -0.167 175.368 175.510 0.041 0.000 1.067 128 N CA 1.214 54.268 53.050 0.006 0.000 0.835 128 N CB -0.226 38.264 38.487 0.005 0.000 0.965 128 N HN 1.228 nan 8.380 nan 0.000 0.616 129 A N 3.282 126.162 122.820 0.101 0.000 2.401 129 A HA 0.727 4.827 4.320 -0.366 0.000 0.310 129 A C -2.688 175.040 177.584 0.240 0.000 1.075 129 A CA -1.694 50.444 52.037 0.168 0.000 0.746 129 A CB 1.444 20.540 19.000 0.159 0.000 1.277 129 A HN 0.413 nan 8.150 nan 0.000 0.425 130 P HA 0.238 nan 4.420 nan 0.000 0.267 130 P C -0.095 177.175 177.300 -0.050 0.000 1.205 130 P CA 0.469 63.579 63.100 0.015 0.000 0.765 130 P CB 0.963 32.638 31.700 -0.042 0.000 0.828 131 S N 2.007 117.551 115.700 -0.261 0.000 2.776 131 S HA 0.382 4.632 4.470 -0.366 0.000 0.292 131 S C 1.033 175.154 174.600 -0.798 0.000 1.187 131 S CA -0.791 56.999 58.200 -0.682 0.000 0.834 131 S CB 0.271 63.049 63.200 -0.702 0.000 1.199 131 S HN 0.346 nan 8.310 nan 0.000 0.514 132 I N -0.550 119.247 120.570 -1.288 0.000 2.756 132 I HA 0.146 4.096 4.170 -0.366 0.000 0.262 132 I C 1.468 177.290 176.117 -0.493 0.000 1.225 132 I CA 1.218 61.987 61.300 -0.884 0.000 1.472 132 I CB -0.671 36.691 38.000 -1.064 0.000 1.094 132 I HN 0.671 nan 8.210 nan 0.000 0.454 133 I N -1.458 118.854 120.570 -0.429 0.000 3.936 133 I HA 0.722 4.672 4.170 -0.366 0.000 0.330 133 I C 0.767 176.776 176.117 -0.180 0.000 1.509 133 I CA -0.055 61.096 61.300 -0.248 0.000 1.126 133 I CB 0.007 37.890 38.000 -0.196 0.000 1.115 133 I HN 0.291 nan 8.210 nan 0.000 0.424 134 G N 2.193 110.872 108.800 -0.200 0.000 2.445 134 G HA2 -0.226 3.515 3.960 -0.366 0.000 0.212 134 G HA3 -0.226 3.515 3.960 -0.366 0.000 0.212 134 G C -0.902 173.953 174.900 -0.075 0.000 1.217 134 G CA -0.360 44.669 45.100 -0.118 0.000 1.002 134 G HN 0.503 nan 8.290 nan 0.000 0.574 135 N N 1.643 120.328 118.700 -0.026 0.000 2.420 135 N HA 0.524 5.044 4.740 -0.366 0.000 0.262 135 N C 0.207 175.739 175.510 0.038 0.000 1.144 135 N CA 0.503 53.565 53.050 0.020 0.000 0.952 135 N CB 0.915 39.413 38.487 0.018 0.000 1.081 135 N HN 1.068 nan 8.380 nan 0.000 0.480 136 A N 1.986 124.870 122.820 0.108 0.000 2.588 136 A HA 0.605 4.705 4.320 -0.366 0.000 0.290 136 A C -0.824 176.888 177.584 0.214 0.000 1.136 136 A CA -0.694 51.426 52.037 0.138 0.000 0.681 136 A CB 1.487 20.555 19.000 0.113 0.000 1.282 136 A HN 0.373 nan 8.150 nan 0.000 0.421 137 T N 1.536 116.169 114.554 0.132 0.000 2.794 137 T HA 0.692 4.823 4.350 -0.366 0.000 0.280 137 T C -0.935 173.818 174.700 0.088 0.000 0.987 137 T CA 0.126 62.228 62.100 0.003 0.000 0.993 137 T CB -0.048 68.770 68.868 -0.083 0.000 0.939 137 T HN 0.977 nan 8.240 nan 0.000 0.449 138 F N 0.496 120.364 119.950 -0.137 0.000 2.654 138 F HA 0.708 5.014 4.527 -0.367 0.000 0.308 138 F C -1.683 173.998 175.800 -0.199 0.000 1.108 138 F CA -1.781 56.139 58.000 -0.133 0.000 0.957 138 F CB 0.842 39.836 39.000 -0.010 0.000 1.309 138 F HN 0.327 nan 8.300 nan 0.000 0.446 139 Y N 1.552 121.895 120.300 0.071 0.000 2.301 139 Y HA 0.471 4.801 4.550 -0.367 0.000 0.325 139 Y C 0.097 175.954 175.900 -0.071 0.000 1.203 139 Y CA -0.289 57.805 58.100 -0.011 0.000 1.255 139 Y CB 1.224 39.731 38.460 0.079 0.000 1.232 139 Y HN 0.563 nan 8.280 nan 0.000 0.501 140 Q N 1.881 121.770 119.800 0.148 0.000 2.274 140 Q HA 0.400 4.521 4.340 -0.366 0.000 0.260 140 Q C -1.669 174.370 176.000 0.066 0.000 0.974 140 Q CA -0.964 54.820 55.803 -0.031 0.000 0.876 140 Q CB 1.765 30.564 28.738 0.101 0.000 1.297 140 Q HN 0.476 nan 8.270 nan 0.000 0.446 141 Y N 0.504 120.593 120.300 -0.351 0.000 2.352 141 Y HA 0.420 4.751 4.550 -0.365 0.000 0.339 141 Y C -0.914 174.596 175.900 -0.650 0.000 0.992 141 Y CA -1.672 56.055 58.100 -0.623 0.000 1.100 141 Y CB 0.789 38.499 38.460 -1.252 0.000 1.192 141 Y HN 0.536 nan 8.280 nan 0.000 0.458 142 W N 0.880 122.084 121.300 -0.160 0.000 2.683 142 W HA 0.633 5.072 4.660 -0.369 0.000 0.329 142 W C -0.510 176.209 176.519 0.332 0.000 1.037 142 W CA -0.595 56.827 57.345 0.129 0.000 1.232 142 W CB 2.043 31.585 29.460 0.136 0.000 1.390 142 W HN 0.249 nan 8.180 nan 0.000 0.465 143 S N 2.102 118.288 115.700 0.810 0.000 2.429 143 S HA 0.656 4.907 4.470 -0.366 0.000 0.302 143 S C -0.716 174.328 174.600 0.740 0.000 1.115 143 S CA -0.624 58.054 58.200 0.797 0.000 1.095 143 S CB 0.864 64.483 63.200 0.698 0.000 0.987 143 S HN 0.213 nan 8.310 nan 0.000 0.474 144 V N 4.570 124.908 119.914 0.707 0.000 2.444 144 V HA 0.425 4.325 4.120 -0.366 0.000 0.294 144 V C 0.370 176.714 176.094 0.416 0.000 1.022 144 V CA -0.938 61.668 62.300 0.509 0.000 0.850 144 V CB 1.486 33.431 31.823 0.203 0.000 0.992 144 V HN 0.766 nan 8.190 nan 0.000 0.426 145 R N 2.494 123.172 120.500 0.295 0.000 2.623 145 R HA 0.086 4.207 4.340 -0.366 0.000 0.271 145 R C 1.193 177.570 176.300 0.127 0.000 1.043 145 R CA 0.214 56.204 56.100 -0.184 0.000 1.083 145 R CB 0.549 30.698 30.300 -0.252 0.000 0.974 145 R HN 0.750 nan 8.270 nan 0.000 0.436 146 Q N 0.550 120.370 119.800 0.033 0.000 2.230 146 Q HA -0.017 4.103 4.340 -0.366 0.000 0.202 146 Q C -0.160 175.973 176.000 0.223 0.000 0.963 146 Q CA 0.902 56.779 55.803 0.123 0.000 0.866 146 Q CB 0.411 29.185 28.738 0.060 0.000 0.931 146 Q HN 0.492 nan 8.270 nan 0.000 0.452 147 S N -0.009 115.794 115.700 0.171 0.000 2.568 147 S HA 0.367 4.618 4.470 -0.366 0.000 0.293 147 S C -0.851 173.777 174.600 0.046 0.000 1.089 147 S CA -0.977 57.297 58.200 0.123 0.000 0.945 147 S CB 2.008 65.232 63.200 0.040 0.000 1.077 147 S HN 0.026 nan 8.310 nan 0.000 0.485 148 K N 1.682 121.969 120.400 -0.189 0.000 2.382 148 K HA 0.285 4.385 4.320 -0.366 0.000 0.275 148 K C 0.242 176.814 176.600 -0.048 0.000 1.009 148 K CA 0.013 56.141 56.287 -0.265 0.000 0.970 148 K CB 0.317 32.534 32.500 -0.471 0.000 0.934 148 K HN 0.662 nan 8.250 nan 0.000 0.479 149 R N -0.724 119.804 120.500 0.047 0.000 2.771 149 R HA 0.488 4.609 4.340 -0.366 0.000 0.274 149 R C -1.486 174.919 176.300 0.176 0.000 0.987 149 R CA -0.988 55.169 56.100 0.096 0.000 0.908 149 R CB 1.273 31.634 30.300 0.101 0.000 1.213 149 R HN 0.241 nan 8.270 nan 0.000 0.468 150 V N 1.823 121.837 119.914 0.166 0.000 2.289 150 V HA 0.730 4.630 4.120 -0.366 0.000 0.272 150 V C -0.097 176.062 176.094 0.110 0.000 1.026 150 V CA 0.203 62.650 62.300 0.244 0.000 0.807 150 V CB 0.750 32.724 31.823 0.253 0.000 1.044 150 V HN 1.106 nan 8.190 nan 0.000 0.443 151 G N 2.642 111.389 108.800 -0.089 0.000 3.101 151 G HA2 0.544 4.285 3.960 -0.366 0.000 0.672 151 G HA3 0.544 4.285 3.960 -0.366 0.000 0.672 151 G C -0.346 174.280 174.900 -0.458 0.000 1.331 151 G CA 0.149 44.943 45.100 -0.511 0.000 0.925 151 G HN 1.539 nan 8.290 nan 0.000 0.596 152 G N -0.435 107.949 108.800 -0.693 0.000 2.345 152 G HA2 0.688 4.429 3.960 -0.366 0.000 0.285 152 G HA3 0.688 4.429 3.960 -0.366 0.000 0.285 152 G C -0.565 174.250 174.900 -0.141 0.000 1.297 152 G CA 0.388 45.335 45.100 -0.256 0.000 0.875 152 G HN 1.368 nan 8.290 nan 0.000 0.506 153 T N 0.573 115.140 114.554 0.022 0.000 2.867 153 T HA 0.634 4.765 4.350 -0.366 0.000 0.282 153 T C 0.039 174.833 174.700 0.156 0.000 1.000 153 T CA -0.042 62.115 62.100 0.094 0.000 1.042 153 T CB 1.162 70.064 68.868 0.057 0.000 0.973 153 T HN 0.469 nan 8.240 nan 0.000 0.465 154 I N 2.745 123.414 120.570 0.165 0.000 2.371 154 I HA 0.192 4.142 4.170 -0.366 0.000 0.282 154 I C 0.408 176.522 176.117 -0.006 0.000 1.031 154 I CA -0.559 60.804 61.300 0.105 0.000 1.180 154 I CB 1.168 39.226 38.000 0.097 0.000 1.336 154 I HN 0.537 nan 8.210 nan 0.000 0.467 155 T N 4.051 118.593 114.554 -0.021 0.000 3.182 155 T HA 0.018 4.148 4.350 -0.366 0.000 0.274 155 T C 1.669 176.237 174.700 -0.221 0.000 0.997 155 T CA -0.049 61.984 62.100 -0.111 0.000 1.082 155 T CB -0.015 68.796 68.868 -0.095 0.000 1.005 155 T HN 0.786 nan 8.240 nan 0.000 0.688 156 T N 0.765 115.088 114.554 -0.385 0.000 2.759 156 T HA -0.123 4.008 4.350 -0.366 0.000 0.269 156 T C 2.441 176.540 174.700 -1.002 0.000 1.042 156 T CA 1.258 62.870 62.100 -0.814 0.000 1.140 156 T CB -0.693 67.526 68.868 -1.083 0.000 0.864 156 T HN 0.549 nan 8.240 nan 0.000 0.455 157 G N 2.020 110.455 108.800 -0.609 0.000 2.469 157 G HA2 -0.285 3.456 3.960 -0.366 0.000 0.220 157 G HA3 -0.285 3.456 3.960 -0.366 0.000 0.220 157 G C 1.709 176.425 174.900 -0.307 0.000 1.136 157 G CA 0.891 45.767 45.100 -0.373 0.000 0.759 157 G HN 0.492 nan 8.290 nan 0.000 0.562 158 N N 0.329 118.830 118.700 -0.331 0.000 2.104 158 N HA -0.084 4.436 4.740 -0.366 0.000 0.190 158 N C 1.902 177.109 175.510 -0.504 0.000 1.024 158 N CA 1.086 53.921 53.050 -0.358 0.000 0.853 158 N CB -0.528 37.743 38.487 -0.359 0.000 1.008 158 N HN 0.450 nan 8.380 nan 0.000 0.424 159 H N -0.551 118.180 119.070 -0.566 0.000 2.333 159 H HA -0.013 4.325 4.556 -0.363 0.000 0.302 159 H C 1.726 176.446 175.328 -1.013 0.000 1.075 159 H CA 0.836 56.353 56.048 -0.884 0.000 1.348 159 H CB -0.310 28.825 29.762 -1.046 0.000 1.393 159 H HN 0.156 nan 8.280 nan 0.000 0.509 160 F N 1.770 121.267 119.950 -0.755 0.000 2.126 160 F HA -0.152 4.154 4.527 -0.368 0.000 0.299 160 F C 2.203 177.852 175.800 -0.253 0.000 1.096 160 F CA 0.832 58.550 58.000 -0.470 0.000 1.255 160 F CB -0.773 38.063 39.000 -0.273 0.000 0.997 160 F HN 0.108 nan 8.300 nan 0.000 0.479 161 D N -0.098 120.274 120.400 -0.047 0.000 2.117 161 D HA -0.094 4.326 4.640 -0.366 0.000 0.198 161 D C 2.384 178.643 176.300 -0.067 0.000 0.982 161 D CA 1.451 55.418 54.000 -0.054 0.000 0.828 161 D CB -0.583 40.168 40.800 -0.081 0.000 0.967 161 D HN 0.169 nan 8.370 nan 0.000 0.464 162 A N 0.767 123.509 122.820 -0.131 0.000 1.877 162 A HA -0.172 3.928 4.320 -0.366 0.000 0.216 162 A C 2.010 179.634 177.584 0.067 0.000 1.186 162 A CA 1.117 53.109 52.037 -0.074 0.000 0.620 162 A CB -1.052 17.871 19.000 -0.129 0.000 0.822 162 A HN 0.228 nan 8.150 nan 0.000 0.443 163 W N -0.264 120.992 121.300 -0.074 0.000 2.335 163 W HA -0.128 4.310 4.660 -0.369 0.000 0.311 163 W C 2.857 179.240 176.519 -0.227 0.000 1.213 163 W CA 0.798 58.039 57.345 -0.172 0.000 1.274 163 W CB -1.483 27.873 29.460 -0.173 0.000 1.148 163 W HN 0.445 nan 8.180 nan 0.000 0.498 164 A N 0.292 123.160 122.820 0.079 0.000 1.892 164 A HA -0.233 3.867 4.320 -0.366 0.000 0.218 164 A C 2.153 179.712 177.584 -0.042 0.000 1.188 164 A CA 2.639 54.669 52.037 -0.012 0.000 0.631 164 A CB -1.175 17.822 19.000 -0.004 0.000 0.822 164 A HN 0.203 nan 8.150 nan 0.000 0.447 165 S N -0.916 114.764 115.700 -0.033 0.000 2.474 165 S HA -0.021 4.229 4.470 -0.366 0.000 0.235 165 S C 1.327 175.886 174.600 -0.069 0.000 0.997 165 S CA 1.219 59.389 58.200 -0.049 0.000 0.949 165 S CB -0.251 62.921 63.200 -0.047 0.000 0.766 165 S HN 0.956 nan 8.310 nan 0.000 0.517 166 V N -2.189 117.676 119.914 -0.082 0.000 3.121 166 V HA 0.696 4.596 4.120 -0.366 0.000 0.344 166 V C 0.922 176.918 176.094 -0.164 0.000 1.390 166 V CA 0.030 62.255 62.300 -0.124 0.000 1.177 166 V CB -0.587 31.149 31.823 -0.145 0.000 1.163 166 V HN 0.367 nan 8.190 nan 0.000 0.484 167 G N 1.156 109.866 108.800 -0.151 0.000 2.137 167 G HA2 -0.213 3.527 3.960 -0.366 0.000 0.237 167 G HA3 -0.213 3.527 3.960 -0.366 0.000 0.237 167 G C -0.206 174.543 174.900 -0.250 0.000 1.002 167 G CA 0.361 45.362 45.100 -0.164 0.000 0.702 167 G HN 0.623 nan 8.290 nan 0.000 0.515 168 L N 1.082 122.093 121.223 -0.353 0.000 2.283 168 L HA 0.390 4.510 4.340 -0.366 0.000 0.281 168 L C -0.379 176.248 176.870 -0.406 0.000 1.033 168 L CA -1.023 53.382 54.840 -0.724 0.000 0.848 168 L CB 0.863 42.105 42.059 -1.361 0.000 1.226 168 L HN 0.012 nan 8.230 nan 0.000 0.429 169 N N 4.510 123.154 118.700 -0.093 0.000 2.434 169 N HA 0.442 4.962 4.740 -0.366 0.000 0.272 169 N C -0.520 175.102 175.510 0.187 0.000 1.040 169 N CA -0.257 52.818 53.050 0.043 0.000 0.956 169 N CB 2.022 40.526 38.487 0.028 0.000 1.108 169 N HN 0.431 nan 8.380 nan 0.000 0.481 170 L N 1.277 122.529 121.223 0.048 0.000 2.292 170 L HA 0.449 4.569 4.340 -0.366 0.000 0.284 170 L C 1.547 178.303 176.870 -0.191 0.000 1.065 170 L CA -0.494 54.281 54.840 -0.108 0.000 0.806 170 L CB 1.140 42.983 42.059 -0.360 0.000 1.175 170 L HN 0.533 nan 8.230 nan 0.000 0.431 171 G N 1.533 110.200 108.800 -0.223 0.000 2.546 171 G HA2 0.163 3.904 3.960 -0.366 0.000 0.239 171 G HA3 0.163 3.904 3.960 -0.366 0.000 0.239 171 G C -0.296 174.450 174.900 -0.257 0.000 1.476 171 G CA -0.381 44.608 45.100 -0.186 0.000 1.064 171 G HN 0.467 nan 8.290 nan 0.000 0.561 172 T N 1.430 115.886 114.554 -0.164 0.000 2.769 172 T HA 0.183 4.313 4.350 -0.366 0.000 0.293 172 T C -0.036 174.587 174.700 -0.129 0.000 0.931 172 T CA 0.093 62.123 62.100 -0.115 0.000 1.139 172 T CB -0.126 68.707 68.868 -0.059 0.000 0.881 172 T HN 0.278 nan 8.240 nan 0.000 0.532 173 H N 4.123 123.171 119.070 -0.038 0.000 2.886 173 H HA 0.111 4.447 4.556 -0.367 0.000 0.329 173 H C 0.852 176.169 175.328 -0.017 0.000 1.044 173 H CA 0.199 56.238 56.048 -0.016 0.000 1.456 173 H CB 0.676 30.447 29.762 0.014 0.000 1.464 173 H HN 0.562 nan 8.280 nan 0.000 0.573 174 N N 2.139 120.887 118.700 0.079 0.000 2.718 174 N HA -0.028 4.492 4.740 -0.366 0.000 0.298 174 N C -0.155 175.389 175.510 0.056 0.000 1.369 174 N CA -0.407 52.650 53.050 0.011 0.000 0.839 174 N CB 0.551 38.981 38.487 -0.096 0.000 1.108 174 N HN 0.453 nan 8.380 nan 0.000 0.489 175 Y N 0.323 120.624 120.300 0.002 0.000 2.296 175 Y HA 0.344 4.679 4.550 -0.358 0.000 0.343 175 Y C -0.074 175.906 175.900 0.133 0.000 1.292 175 Y CA -0.621 57.467 58.100 -0.021 0.000 1.490 175 Y CB 0.219 38.614 38.460 -0.108 0.000 1.359 175 Y HN 0.353 nan 8.280 nan 0.000 0.599 176 Q N 3.402 123.520 119.800 0.530 0.000 2.334 176 Q HA 0.538 4.659 4.340 -0.366 0.000 0.249 176 Q C -1.905 174.463 176.000 0.615 0.000 0.909 176 Q CA -0.567 55.511 55.803 0.459 0.000 0.823 176 Q CB 1.308 30.300 28.738 0.424 0.000 1.353 176 Q HN 0.910 nan 8.270 nan 0.000 0.433 177 I N -0.186 120.700 120.570 0.526 0.000 2.934 177 I HA 0.617 4.568 4.170 -0.366 0.000 0.306 177 I C -0.972 175.370 176.117 0.376 0.000 1.110 177 I CA -1.453 60.135 61.300 0.481 0.000 1.019 177 I CB 2.096 40.353 38.000 0.429 0.000 1.227 177 I HN 0.594 nan 8.210 nan 0.000 0.434 178 M N 4.293 124.098 119.600 0.343 0.000 2.201 178 M HA 0.603 4.863 4.480 -0.366 0.000 0.345 178 M C -0.343 176.119 176.300 0.269 0.000 1.352 178 M CA -0.177 55.268 55.300 0.242 0.000 1.218 178 M CB 0.121 32.841 32.600 0.200 0.000 1.512 178 M HN 0.788 nan 8.290 nan 0.000 0.447 179 A N 3.499 126.422 122.820 0.172 0.000 2.312 179 A HA 0.807 4.907 4.320 -0.366 0.000 0.328 179 A C -0.241 177.380 177.584 0.061 0.000 1.158 179 A CA -0.583 51.511 52.037 0.095 0.000 0.821 179 A CB 0.621 19.590 19.000 -0.051 0.000 1.170 179 A HN 0.691 nan 8.150 nan 0.000 0.490 180 T N 1.475 116.047 114.554 0.030 0.000 2.829 180 T HA 0.543 4.673 4.350 -0.366 0.000 0.282 180 T C -0.403 173.863 174.700 -0.723 0.000 0.990 180 T CA -0.288 61.749 62.100 -0.105 0.000 1.028 180 T CB 1.139 70.186 68.868 0.297 0.000 0.951 180 T HN 0.725 nan 8.240 nan 0.000 0.460 181 E N 1.189 121.021 120.200 -0.613 0.000 2.272 181 E HA 0.618 4.748 4.350 -0.366 0.000 0.269 181 E C -0.751 175.328 176.600 -0.869 0.000 0.877 181 E CA -0.851 55.032 56.400 -0.861 0.000 0.755 181 E CB 1.377 30.878 29.700 -0.332 0.000 1.192 181 E HN 0.777 nan 8.360 nan 0.000 0.422 182 G N 2.508 110.667 108.800 -1.068 0.000 2.482 182 G HA2 0.462 4.202 3.960 -0.366 0.000 0.317 182 G HA3 0.462 4.202 3.960 -0.366 0.000 0.317 182 G C -2.067 172.769 174.900 -0.107 0.000 1.241 182 G CA -0.517 44.243 45.100 -0.565 0.000 0.967 182 G HN 0.437 nan 8.290 nan 0.000 0.482 183 Y N 0.842 121.084 120.300 -0.096 0.000 2.331 183 Y HA 0.338 4.666 4.550 -0.369 0.000 0.326 183 Y C 0.651 176.576 175.900 0.041 0.000 1.020 183 Y CA -0.513 57.559 58.100 -0.045 0.000 1.136 183 Y CB 1.417 39.785 38.460 -0.153 0.000 1.157 183 Y HN 0.798 nan 8.280 nan 0.000 0.444 184 Q N 2.927 122.477 119.800 -0.417 0.000 2.416 184 Q HA -0.231 3.889 4.340 -0.366 0.000 0.319 184 Q C -0.415 175.566 176.000 -0.031 0.000 1.318 184 Q CA 1.315 56.935 55.803 -0.304 0.000 0.915 184 Q CB -1.425 26.987 28.738 -0.543 0.000 1.184 184 Q HN 0.715 nan 8.270 nan 0.000 0.444 185 S N -2.655 113.135 115.700 0.150 0.000 2.790 185 S HA 0.828 5.078 4.470 -0.366 0.000 0.292 185 S C -0.639 174.168 174.600 0.345 0.000 1.197 185 S CA -0.621 57.726 58.200 0.245 0.000 0.851 185 S CB 2.518 65.928 63.200 0.350 0.000 1.217 185 S HN 0.090 nan 8.310 nan 0.000 0.526 186 S N -1.164 114.607 115.700 0.118 0.000 2.569 186 S HA 1.006 5.256 4.470 -0.366 0.000 0.280 186 S C -0.052 174.049 174.600 -0.831 0.000 1.111 186 S CA -0.233 57.777 58.200 -0.315 0.000 0.887 186 S CB 1.447 64.528 63.200 -0.198 0.000 1.095 186 S HN 1.610 nan 8.310 nan 0.000 0.476 187 G N 0.702 108.503 108.800 -1.666 0.000 2.325 187 G HA2 0.615 4.355 3.960 -0.366 0.000 0.295 187 G HA3 0.615 4.355 3.960 -0.366 0.000 0.295 187 G C -1.381 172.548 174.900 -1.619 0.000 1.274 187 G CA 0.007 44.109 45.100 -1.663 0.000 0.857 187 G HN 1.368 nan 8.290 nan 0.000 0.499 188 S N -1.700 113.388 115.700 -1.020 0.000 2.615 188 S HA 0.937 5.188 4.470 -0.366 0.000 0.269 188 S C -0.564 174.177 174.600 0.236 0.000 1.161 188 S CA 0.389 58.452 58.200 -0.228 0.000 0.817 188 S CB 1.509 64.614 63.200 -0.159 0.000 1.131 188 S HN 2.520 nan 8.310 nan 0.000 0.467 189 S N -0.149 115.778 115.700 0.377 0.000 2.587 189 S HA 0.734 4.984 4.470 -0.366 0.000 0.269 189 S C -2.431 172.264 174.600 0.159 0.000 1.154 189 S CA -0.612 57.815 58.200 0.378 0.000 0.824 189 S CB 1.967 65.547 63.200 0.633 0.000 1.118 189 S HN 0.974 nan 8.310 nan 0.000 0.462 190 D N 1.006 121.434 120.400 0.046 0.000 2.365 190 D HA 0.433 4.853 4.640 -0.366 0.000 0.235 190 D C -1.413 174.789 176.300 -0.163 0.000 1.368 190 D CA -0.269 53.668 54.000 -0.106 0.000 1.001 190 D CB 0.798 41.569 40.800 -0.048 0.000 1.364 190 D HN 0.577 nan 8.370 nan 0.000 0.577 191 I N 2.478 122.782 120.570 -0.444 0.000 2.498 191 I HA 0.351 4.301 4.170 -0.366 0.000 0.290 191 I C 0.072 175.995 176.117 -0.324 0.000 1.032 191 I CA -0.464 60.633 61.300 -0.337 0.000 1.073 191 I CB 1.828 39.585 38.000 -0.405 0.000 1.251 191 I HN 0.210 nan 8.210 nan 0.000 0.426 192 T N 5.628 120.124 114.554 -0.097 0.000 2.779 192 T HA 0.562 4.693 4.350 -0.366 0.000 0.280 192 T C 0.067 174.788 174.700 0.035 0.000 0.987 192 T CA -0.545 61.507 62.100 -0.081 0.000 0.966 192 T CB 1.924 70.752 68.868 -0.067 0.000 0.933 192 T HN 0.457 nan 8.240 nan 0.000 0.442 193 V N 1.103 121.004 119.914 -0.021 0.000 2.850 193 V HA 1.026 4.926 4.120 -0.366 0.000 0.315 193 V C -0.152 176.032 176.094 0.150 0.000 1.064 193 V CA -0.703 61.678 62.300 0.135 0.000 0.979 193 V CB 1.553 33.483 31.823 0.178 0.000 1.039 193 V HN 1.089 nan 8.190 nan 0.000 0.452 194 S N 1.356 117.305 115.700 0.416 0.000 2.655 194 S HA 0.499 4.749 4.470 -0.366 0.000 0.266 194 S C -0.368 174.586 174.600 0.590 0.000 1.149 194 S CA -0.054 58.491 58.200 0.575 0.000 0.818 194 S CB 1.572 64.999 63.200 0.379 0.000 1.130 194 S HN 1.287 nan 8.310 nan 0.000 0.476 195 E N -0.787 119.717 120.200 0.506 0.000 2.812 195 E HA 0.361 4.492 4.350 -0.366 0.000 0.211 195 E C 0.553 177.246 176.600 0.154 0.000 0.986 195 E CA -0.451 56.104 56.400 0.258 0.000 1.119 195 E CB 0.381 30.148 29.700 0.111 0.000 1.046 195 E HN 0.810 nan 8.360 nan 0.000 0.474 196 G N 0.597 109.502 108.800 0.175 0.000 4.433 196 G HA2 0.403 4.144 3.960 -0.366 0.000 0.304 196 G HA3 0.403 4.144 3.960 -0.366 0.000 0.304 196 G C 0.913 175.869 174.900 0.093 0.000 1.254 196 G CA -0.260 44.909 45.100 0.115 0.000 0.999 196 G HN 0.413 nan 8.290 nan 0.000 0.576 197 G N -1.057 107.795 108.800 0.086 0.000 2.187 197 G HA2 0.219 3.960 3.960 -0.366 0.000 0.261 197 G HA3 0.219 3.960 3.960 -0.366 0.000 0.261 197 G C 0.702 175.645 174.900 0.070 0.000 1.000 197 G CA 0.604 45.743 45.100 0.065 0.000 0.718 197 G HN 1.782 nan 8.290 nan 0.000 0.519 198 G N 0.000 108.859 108.800 0.098 0.000 5.446 198 G HA2 0.000 3.741 3.960 -0.366 0.000 0.244 198 G HA3 0.000 3.741 3.960 -0.366 0.000 0.244 198 G CA 0.000 nan 45.100 nan 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925