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 1pm7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKARELDVPG AWEITPTIHV DSRGLFFEWL TDHGFRAFAG HSLDVRQVNC DATA SEQUENCE SVSSAGVLRG LHFAQLPPSQ AKYVTCVSGS VFDVVVDIRE GSPTFGRWDS DATA SEQUENCE VLLDDQDRRT IYVSEGLAHG FLALQDNSTV MYLCSAEYNP QREHTICATD DATA SEQUENCE PTLAVDWPLV DGAAPSLSDR DAAAPSFEDV RASGLLPRWE QTQRFIGEM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 K N 1.071 121.487 120.400 0.026 0.000 2.535 2 K HA 0.905 5.234 4.320 0.014 0.000 0.251 2 K C -1.223 175.379 176.600 0.003 0.000 0.942 2 K CA -0.766 55.533 56.287 0.021 0.000 0.798 2 K CB 2.652 35.160 32.500 0.012 0.000 1.267 2 K HN 0.338 nan 8.250 nan 0.000 0.434 3 A N 3.340 126.156 122.820 -0.006 0.000 2.288 3 A HA 0.547 4.876 4.320 0.014 0.000 0.320 3 A C -0.785 176.861 177.584 0.102 0.000 1.217 3 A CA -0.868 51.129 52.037 -0.068 0.000 0.840 3 A CB 0.872 19.665 19.000 -0.345 0.000 1.179 3 A HN 0.826 nan 8.150 nan 0.000 0.504 4 R N 2.919 123.505 120.500 0.143 0.000 2.435 4 R HA 0.308 4.657 4.340 0.014 0.000 0.308 4 R C -0.649 175.660 176.300 0.014 0.000 0.975 4 R CA -0.300 55.854 56.100 0.091 0.000 0.867 4 R CB 0.916 31.220 30.300 0.008 0.000 1.171 4 R HN 0.888 nan 8.270 nan 0.000 0.470 5 E N 4.355 124.470 120.200 -0.142 0.000 2.384 5 E HA 0.065 4.423 4.350 0.014 0.000 0.266 5 E C -0.344 176.022 176.600 -0.390 0.000 1.012 5 E CA -0.238 55.744 56.400 -0.697 0.000 0.901 5 E CB 0.758 30.017 29.700 -0.735 0.000 0.967 5 E HN 0.491 nan 8.360 nan 0.000 0.435 6 L N 3.190 124.167 121.223 -0.410 0.000 2.490 6 L HA 0.082 4.430 4.340 0.014 0.000 0.245 6 L C 1.035 177.751 176.870 -0.257 0.000 1.185 6 L CA -0.675 54.007 54.840 -0.263 0.000 0.813 6 L CB 0.332 42.264 42.059 -0.212 0.000 1.233 6 L HN 0.644 nan 8.230 nan 0.000 0.489 7 D N -0.409 119.857 120.400 -0.223 0.000 2.312 7 D HA -0.019 4.630 4.640 0.014 0.000 0.211 7 D C 0.287 176.459 176.300 -0.212 0.000 0.964 7 D CA 0.712 54.582 54.000 -0.217 0.000 0.877 7 D CB 0.057 40.714 40.800 -0.239 0.000 0.924 7 D HN 0.024 nan 8.370 nan 0.000 0.515 8 V N 3.040 122.832 119.914 -0.204 0.000 2.389 8 V HA 0.167 4.295 4.120 0.014 0.000 0.264 8 V C -2.165 173.809 176.094 -0.200 0.000 1.049 8 V CA -1.548 60.650 62.300 -0.171 0.000 0.932 8 V CB 1.105 32.859 31.823 -0.115 0.000 1.011 8 V HN -0.105 nan 8.190 nan 0.000 0.475 9 P HA 0.321 nan 4.420 nan 0.000 0.271 9 P C 0.852 178.094 177.300 -0.098 0.000 1.220 9 P CA 0.780 63.771 63.100 -0.181 0.000 0.768 9 P CB 0.820 32.484 31.700 -0.059 0.000 0.848 10 G N 1.653 110.268 108.800 -0.310 0.000 2.163 10 G HA2 0.053 4.022 3.960 0.014 0.000 0.213 10 G HA3 0.053 4.022 3.960 0.014 0.000 0.213 10 G C 0.030 174.965 174.900 0.059 0.000 0.991 10 G CA -0.084 45.027 45.100 0.019 0.000 0.653 10 G HN 0.844 nan 8.290 nan 0.000 0.518 11 A N -0.139 122.523 122.820 -0.262 0.000 2.393 11 A HA 0.763 5.092 4.320 0.014 0.000 0.306 11 A C -0.777 176.708 177.584 -0.166 0.000 1.050 11 A CA -0.597 51.425 52.037 -0.025 0.000 0.724 11 A CB 1.480 20.451 19.000 -0.048 0.000 1.248 11 A HN 0.643 nan 8.150 nan 0.000 0.424 12 W N 1.166 122.472 121.300 0.010 0.000 2.883 12 W HA 0.357 5.015 4.660 -0.003 0.000 0.335 12 W C -0.295 176.142 176.519 -0.136 0.000 1.083 12 W CA -0.383 56.891 57.345 -0.119 0.000 1.233 12 W CB 1.888 31.122 29.460 -0.377 0.000 1.412 12 W HN 0.886 nan 8.180 nan 0.000 0.490 13 E N 2.650 122.888 120.200 0.063 0.000 2.194 13 E HA 0.366 4.724 4.350 0.014 0.000 0.284 13 E C -1.117 175.470 176.600 -0.021 0.000 1.035 13 E CA -0.334 56.069 56.400 0.006 0.000 0.836 13 E CB 0.778 30.465 29.700 -0.023 0.000 1.070 13 E HN 0.301 nan 8.360 nan 0.000 0.401 14 I N 3.774 124.320 120.570 -0.040 0.000 2.378 14 I HA 0.183 4.362 4.170 0.014 0.000 0.291 14 I C -0.267 175.850 176.117 -0.000 0.000 0.992 14 I CA -0.216 61.062 61.300 -0.037 0.000 1.154 14 I CB 2.154 40.136 38.000 -0.031 0.000 1.315 14 I HN 0.388 nan 8.210 nan 0.000 0.448 15 T N 7.713 122.265 114.554 -0.003 0.000 2.779 15 T HA 0.488 4.847 4.350 0.014 0.000 0.280 15 T C -2.534 172.160 174.700 -0.009 0.000 0.987 15 T CA -1.290 60.794 62.100 -0.025 0.000 0.966 15 T CB 1.558 70.401 68.868 -0.041 0.000 0.933 15 T HN 0.305 nan 8.240 nan 0.000 0.442 16 P HA 0.348 nan 4.420 nan 0.000 0.280 16 P C -0.709 176.540 177.300 -0.084 0.000 1.272 16 P CA -0.553 62.542 63.100 -0.008 0.000 0.819 16 P CB 0.638 32.299 31.700 -0.065 0.000 1.122 17 T N 1.586 116.113 114.554 -0.046 0.000 2.728 17 T HA 0.418 4.776 4.350 0.014 0.000 0.296 17 T C 0.343 174.860 174.700 -0.305 0.000 0.940 17 T CA -0.060 61.937 62.100 -0.171 0.000 1.013 17 T CB -0.513 68.277 68.868 -0.130 0.000 0.912 17 T HN 0.187 nan 8.240 nan 0.000 0.484 18 I N 4.807 125.155 120.570 -0.371 0.000 2.312 18 I HA 0.232 4.411 4.170 0.014 0.000 0.290 18 I C 0.296 176.120 176.117 -0.489 0.000 1.008 18 I CA -0.829 60.261 61.300 -0.350 0.000 1.226 18 I CB 0.671 38.505 38.000 -0.277 0.000 1.371 18 I HN 0.511 nan 8.210 nan 0.000 0.468 19 H N 6.116 124.967 119.070 -0.366 0.000 2.562 19 H HA 0.401 4.965 4.556 0.014 0.000 0.314 19 H C -0.506 174.540 175.328 -0.469 0.000 1.079 19 H CA -0.421 55.295 56.048 -0.553 0.000 1.349 19 H CB 1.692 30.776 29.762 -1.130 0.000 1.432 19 H HN 0.208 nan 8.280 nan 0.000 0.479 20 V N 4.680 124.513 119.914 -0.134 0.000 2.555 20 V HA 0.212 4.340 4.120 0.014 0.000 0.302 20 V C -0.069 176.038 176.094 0.022 0.000 1.038 20 V CA -0.640 61.634 62.300 -0.044 0.000 0.887 20 V CB 1.784 33.587 31.823 -0.032 0.000 0.991 20 V HN 0.891 nan 8.190 nan 0.000 0.434 21 D N 1.799 122.244 120.400 0.074 0.000 2.812 21 D HA 0.258 4.906 4.640 0.014 0.000 0.318 21 D C 1.099 177.449 176.300 0.083 0.000 1.234 21 D CA 0.164 54.221 54.000 0.096 0.000 0.989 21 D CB 0.811 41.704 40.800 0.156 0.000 1.442 21 D HN 0.388 nan 8.370 nan 0.000 0.537 22 S N -0.420 115.325 115.700 0.076 0.000 2.383 22 S HA -0.230 4.248 4.470 0.014 0.000 0.229 22 S C 1.585 176.224 174.600 0.064 0.000 1.030 22 S CA 0.977 59.213 58.200 0.059 0.000 1.002 22 S CB -0.570 62.660 63.200 0.051 0.000 0.829 22 S HN 0.493 nan 8.310 nan 0.000 0.467 23 R N 1.612 122.163 120.500 0.085 0.000 2.235 23 R HA 0.320 4.669 4.340 0.014 0.000 0.213 23 R C 1.529 177.884 176.300 0.092 0.000 1.059 23 R CA 0.500 56.650 56.100 0.084 0.000 0.997 23 R CB -0.362 29.996 30.300 0.096 0.000 0.884 23 R HN 0.638 nan 8.270 nan 0.000 0.462 24 G N 0.410 109.270 108.800 0.101 0.000 2.317 24 G HA2 -0.070 3.899 3.960 0.014 0.000 0.196 24 G HA3 -0.070 3.899 3.960 0.014 0.000 0.196 24 G C -1.627 173.352 174.900 0.131 0.000 1.255 24 G CA -0.399 44.762 45.100 0.101 0.000 1.243 24 G HN 0.156 nan 8.290 nan 0.000 0.535 25 L N -1.347 119.974 121.223 0.163 0.000 2.376 25 L HA 1.028 5.376 4.340 0.014 0.000 0.258 25 L C -0.500 176.569 176.870 0.332 0.000 1.013 25 L CA -1.343 53.600 54.840 0.171 0.000 0.822 25 L CB 1.744 43.860 42.059 0.095 0.000 1.388 25 L HN 1.482 nan 8.230 nan 0.000 0.413 26 F N 0.205 120.291 119.950 0.228 0.000 2.626 26 F HA 0.961 5.497 4.527 0.014 0.000 0.311 26 F C -1.206 174.843 175.800 0.415 0.000 1.088 26 F CA -1.108 57.036 58.000 0.239 0.000 0.949 26 F CB 1.836 40.922 39.000 0.144 0.000 1.322 26 F HN 0.755 nan 8.300 nan 0.000 0.461 27 F N -1.486 118.658 119.950 0.324 0.000 2.713 27 F HA 0.590 5.124 4.527 0.013 0.000 0.311 27 F C -1.568 174.411 175.800 0.299 0.000 1.141 27 F CA -1.580 56.574 58.000 0.256 0.000 0.939 27 F CB 1.371 40.432 39.000 0.102 0.000 1.325 27 F HN 0.579 nan 8.300 nan 0.000 0.453 28 E N 1.750 122.189 120.200 0.397 0.000 2.070 28 E HA 0.020 4.379 4.350 0.014 0.000 0.282 28 E C -0.468 176.396 176.600 0.440 0.000 1.104 28 E CA -0.287 56.283 56.400 0.284 0.000 0.876 28 E CB 0.756 30.610 29.700 0.256 0.000 1.055 28 E HN 0.740 nan 8.360 nan 0.000 0.401 29 W N 5.679 127.043 121.300 0.106 0.000 2.418 29 W HA 0.089 4.758 4.660 0.016 0.000 0.292 29 W C -0.297 176.449 176.519 0.377 0.000 1.213 29 W CA 0.626 58.156 57.345 0.308 0.000 1.283 29 W CB 0.251 29.810 29.460 0.166 0.000 1.119 29 W HN 0.420 nan 8.180 nan 0.000 0.542 30 L N 1.136 122.408 121.223 0.083 0.000 2.472 30 L HA 0.481 4.829 4.340 0.014 0.000 0.260 30 L C -0.727 176.039 176.870 -0.173 0.000 0.963 30 L CA -0.358 54.377 54.840 -0.175 0.000 0.829 30 L CB 1.890 43.547 42.059 -0.671 0.000 1.348 30 L HN -0.109 nan 8.230 nan 0.000 0.408 31 T N -1.235 113.186 114.554 -0.223 0.000 2.900 31 T HA 0.306 4.664 4.350 0.014 0.000 0.295 31 T C 0.243 174.729 174.700 -0.357 0.000 1.044 31 T CA -0.520 61.376 62.100 -0.341 0.000 0.995 31 T CB 1.824 70.313 68.868 -0.632 0.000 1.072 31 T HN 0.661 nan 8.240 nan 0.000 0.473 32 D N 0.506 120.721 120.400 -0.308 0.000 2.092 32 D HA -0.246 4.403 4.640 0.014 0.000 0.193 32 D C 1.992 178.197 176.300 -0.158 0.000 0.994 32 D CA 2.217 56.082 54.000 -0.226 0.000 0.828 32 D CB -0.174 40.533 40.800 -0.153 0.000 0.963 32 D HN 0.843 nan 8.370 nan 0.000 0.450 33 H N -1.246 117.792 119.070 -0.054 0.000 2.353 33 H HA -0.068 4.497 4.556 0.015 0.000 0.298 33 H C 2.096 177.398 175.328 -0.043 0.000 1.103 33 H CA 1.497 57.520 56.048 -0.042 0.000 1.293 33 H CB -0.856 28.894 29.762 -0.021 0.000 1.372 33 H HN 0.268 nan 8.280 nan 0.000 0.501 34 G N 0.402 109.079 108.800 -0.204 0.000 2.402 34 G HA2 -0.237 3.732 3.960 0.014 0.000 0.216 34 G HA3 -0.237 3.732 3.960 0.014 0.000 0.216 34 G C 1.670 176.531 174.900 -0.065 0.000 1.162 34 G CA 0.548 45.634 45.100 -0.023 0.000 0.777 34 G HN 0.473 nan 8.290 nan 0.000 0.539 35 F N 1.233 120.973 119.950 -0.350 0.000 2.113 35 F HA 0.101 4.631 4.527 0.005 0.000 0.297 35 F C 2.876 178.122 175.800 -0.922 0.000 1.103 35 F CA 1.342 58.914 58.000 -0.714 0.000 1.248 35 F CB -0.071 38.506 39.000 -0.704 0.000 0.999 35 F HN -0.053 nan 8.300 nan 0.000 0.475 36 R N 0.254 120.561 120.500 -0.321 0.000 2.154 36 R HA -0.251 4.098 4.340 0.014 0.000 0.248 36 R C 2.388 178.447 176.300 -0.402 0.000 1.155 36 R CA 1.201 57.103 56.100 -0.330 0.000 0.979 36 R CB -0.822 29.398 30.300 -0.134 0.000 0.869 36 R HN 0.461 nan 8.270 nan 0.000 0.452 37 A N 0.894 123.523 122.820 -0.319 0.000 1.883 37 A HA -0.219 4.109 4.320 0.014 0.000 0.217 37 A C 1.891 179.327 177.584 -0.247 0.000 1.186 37 A CA 1.887 53.809 52.037 -0.191 0.000 0.624 37 A CB -0.560 18.408 19.000 -0.053 0.000 0.822 37 A HN 0.525 nan 8.150 nan 0.000 0.444 38 F N -1.706 117.956 119.950 -0.480 0.000 2.500 38 F HA 0.564 5.096 4.527 0.008 0.000 0.285 38 F C 2.079 177.295 175.800 -0.974 0.000 1.088 38 F CA 0.369 57.954 58.000 -0.692 0.000 1.432 38 F CB -0.587 37.881 39.000 -0.887 0.000 1.131 38 F HN 0.134 nan 8.300 nan 0.000 0.582 39 A N 0.517 122.231 122.820 -1.844 0.000 2.072 39 A HA 0.430 4.759 4.320 0.014 0.000 0.216 39 A C 2.167 179.362 177.584 -0.650 0.000 1.156 39 A CA 0.967 52.171 52.037 -1.389 0.000 0.701 39 A CB -1.413 16.226 19.000 -2.268 0.000 0.816 39 A HN 1.244 nan 8.150 nan 0.000 0.458 40 G N -1.025 107.457 108.800 -0.530 0.000 2.179 40 G HA2 -0.259 3.709 3.960 0.014 0.000 0.260 40 G HA3 -0.259 3.709 3.960 0.014 0.000 0.260 40 G C 0.147 175.013 174.900 -0.058 0.000 0.977 40 G CA 0.864 45.851 45.100 -0.190 0.000 0.641 40 G HN 1.662 nan 8.290 nan 0.000 0.533 41 H N -1.842 117.137 119.070 -0.151 0.000 2.981 41 H HA 0.692 5.258 4.556 0.017 0.000 0.327 41 H C -0.609 174.738 175.328 0.031 0.000 1.342 41 H CA -0.122 55.893 56.048 -0.055 0.000 1.123 41 H CB 0.659 30.404 29.762 -0.028 0.000 1.851 41 H HN 0.112 nan 8.280 nan 0.000 0.531 42 S N 0.857 116.604 115.700 0.077 0.000 2.565 42 S HA 0.195 4.674 4.470 0.014 0.000 0.274 42 S C 0.181 174.712 174.600 -0.116 0.000 1.309 42 S CA -0.775 57.382 58.200 -0.071 0.000 1.043 42 S CB 0.664 63.812 63.200 -0.086 0.000 0.939 42 S HN 0.403 nan 8.310 nan 0.000 0.504 43 L N 4.315 125.136 121.223 -0.670 0.000 2.361 43 L HA 0.249 4.597 4.340 0.014 0.000 0.278 43 L C -0.287 176.393 176.870 -0.317 0.000 1.113 43 L CA -0.179 54.283 54.840 -0.630 0.000 0.849 43 L CB 0.191 41.484 42.059 -1.276 0.000 1.155 43 L HN 0.591 nan 8.230 nan 0.000 0.452 44 D N 5.179 125.509 120.400 -0.116 0.000 2.359 44 D HA 0.116 4.764 4.640 0.014 0.000 0.230 44 D C -0.596 175.666 176.300 -0.063 0.000 1.118 44 D CA -0.399 53.547 54.000 -0.091 0.000 0.844 44 D CB 1.314 42.088 40.800 -0.043 0.000 1.059 44 D HN 0.209 nan 8.370 nan 0.000 0.493 45 V N 4.711 124.565 119.914 -0.100 0.000 2.405 45 V HA 0.194 4.323 4.120 0.014 0.000 0.264 45 V C 1.569 177.649 176.094 -0.024 0.000 1.048 45 V CA -0.267 61.991 62.300 -0.069 0.000 0.966 45 V CB 0.492 32.244 31.823 -0.119 0.000 1.015 45 V HN 0.533 nan 8.190 nan 0.000 0.477 46 R N 2.839 123.349 120.500 0.016 0.000 2.365 46 R HA 0.280 4.629 4.340 0.014 0.000 0.223 46 R C 0.414 176.735 176.300 0.036 0.000 0.899 46 R CA 0.089 56.205 56.100 0.026 0.000 1.059 46 R CB 0.787 31.113 30.300 0.042 0.000 1.086 46 R HN 0.774 nan 8.270 nan 0.000 0.522 47 Q N 0.051 119.877 119.800 0.043 0.000 2.479 47 Q HA 0.320 4.669 4.340 0.014 0.000 0.276 47 Q C -2.022 173.996 176.000 0.029 0.000 0.989 47 Q CA -0.603 55.224 55.803 0.040 0.000 0.864 47 Q CB 2.556 31.333 28.738 0.066 0.000 1.444 47 Q HN -0.080 nan 8.270 nan 0.000 0.388 48 V N 3.074 122.986 119.914 -0.003 0.000 2.577 48 V HA 0.568 4.696 4.120 0.014 0.000 0.303 48 V C -0.811 175.211 176.094 -0.119 0.000 1.042 48 V CA -0.922 61.363 62.300 -0.024 0.000 0.872 48 V CB 1.883 33.731 31.823 0.042 0.000 0.998 48 V HN 0.723 nan 8.190 nan 0.000 0.423 49 N N 1.616 120.120 118.700 -0.327 0.000 2.404 49 N HA 0.725 5.473 4.740 0.014 0.000 0.297 49 N C -1.090 174.254 175.510 -0.276 0.000 1.163 49 N CA -0.328 52.486 53.050 -0.393 0.000 0.864 49 N CB 2.051 40.124 38.487 -0.690 0.000 1.247 49 N HN 0.797 nan 8.380 nan 0.000 0.510 50 C N 0.704 119.921 119.300 -0.138 0.000 2.686 50 C HA 0.819 5.288 4.460 0.014 0.000 0.318 50 C C -0.669 174.331 174.990 0.017 0.000 1.160 50 C CA -0.287 58.709 59.018 -0.037 0.000 1.396 50 C CB 0.126 27.852 27.740 -0.022 0.000 1.924 50 C HN 0.849 nan 8.230 nan 0.000 0.471 51 S N 3.614 119.360 115.700 0.076 0.000 2.588 51 S HA 0.880 5.358 4.470 0.014 0.000 0.275 51 S C -1.626 173.032 174.600 0.095 0.000 1.130 51 S CA -0.601 57.665 58.200 0.110 0.000 0.855 51 S CB 1.518 64.851 63.200 0.222 0.000 1.116 51 S HN 0.951 nan 8.310 nan 0.000 0.472 52 V N 1.751 121.717 119.914 0.087 0.000 2.525 52 V HA 0.701 4.829 4.120 0.014 0.000 0.299 52 V C -0.498 175.649 176.094 0.089 0.000 1.034 52 V CA -0.465 61.877 62.300 0.070 0.000 0.863 52 V CB 1.522 33.368 31.823 0.039 0.000 0.999 52 V HN 0.988 nan 8.190 nan 0.000 0.423 53 S N 2.356 118.121 115.700 0.108 0.000 2.513 53 S HA 0.673 5.152 4.470 0.014 0.000 0.299 53 S C 0.095 174.739 174.600 0.074 0.000 1.087 53 S CA -0.666 57.599 58.200 0.110 0.000 1.012 53 S CB 2.017 65.334 63.200 0.195 0.000 1.044 53 S HN 0.959 nan 8.310 nan 0.000 0.485 54 S N 1.647 117.376 115.700 0.049 0.000 2.645 54 S HA 0.713 5.192 4.470 0.014 0.000 0.266 54 S C 0.391 175.012 174.600 0.035 0.000 1.258 54 S CA -0.764 57.456 58.200 0.034 0.000 0.990 54 S CB 0.428 63.639 63.200 0.018 0.000 0.967 54 S HN 1.000 nan 8.310 nan 0.000 0.556 55 A N 0.140 122.975 122.820 0.026 0.000 2.567 55 A HA 0.484 4.813 4.320 0.014 0.000 0.240 55 A C 1.496 179.085 177.584 0.007 0.000 1.053 55 A CA 0.194 52.244 52.037 0.023 0.000 0.755 55 A CB -1.556 17.453 19.000 0.015 0.000 0.978 55 A HN 2.431 nan 8.150 nan 0.000 0.507 56 G N 0.463 109.266 108.800 0.006 0.000 2.175 56 G HA2 -0.029 3.939 3.960 0.014 0.000 0.244 56 G HA3 -0.029 3.939 3.960 0.014 0.000 0.244 56 G C 0.456 175.318 174.900 -0.063 0.000 0.982 56 G CA 0.532 45.614 45.100 -0.029 0.000 0.641 56 G HN 2.354 nan 8.290 nan 0.000 0.527 57 V N 0.097 119.986 119.914 -0.041 0.000 2.509 57 V HA 0.831 4.960 4.120 0.014 0.000 0.284 57 V C 0.258 176.257 176.094 -0.158 0.000 1.047 57 V CA -0.885 61.365 62.300 -0.084 0.000 0.952 57 V CB 1.711 33.510 31.823 -0.041 0.000 0.988 57 V HN 0.524 nan 8.190 nan 0.000 0.469 58 L N 7.058 128.119 121.223 -0.269 0.000 2.333 58 L HA 0.687 5.036 4.340 0.014 0.000 0.280 58 L C -0.158 176.451 176.870 -0.435 0.000 1.004 58 L CA -0.723 53.854 54.840 -0.439 0.000 0.820 58 L CB 1.428 43.133 42.059 -0.590 0.000 1.247 58 L HN 0.759 nan 8.230 nan 0.000 0.416 59 R N 3.813 123.946 120.500 -0.613 0.000 2.393 59 R HA 0.795 5.144 4.340 0.014 0.000 0.315 59 R C -0.377 175.722 176.300 -0.336 0.000 0.952 59 R CA -0.537 55.280 56.100 -0.472 0.000 0.842 59 R CB 1.855 31.765 30.300 -0.650 0.000 1.163 59 R HN 0.838 nan 8.270 nan 0.000 0.450 60 G N 1.920 110.678 108.800 -0.069 0.000 2.353 60 G HA2 -0.002 3.966 3.960 0.014 0.000 0.424 60 G HA3 -0.002 3.966 3.960 0.014 0.000 0.424 60 G C -1.523 173.296 174.900 -0.135 0.000 1.320 60 G CA -1.165 43.932 45.100 -0.005 0.000 0.995 60 G HN 0.333 nan 8.290 nan 0.000 0.580 61 L N 1.448 122.610 121.223 -0.103 0.000 2.292 61 L HA 0.539 4.888 4.340 0.014 0.000 0.284 61 L C 0.253 177.082 176.870 -0.068 0.000 1.065 61 L CA -0.846 53.993 54.840 -0.003 0.000 0.806 61 L CB 1.231 43.334 42.059 0.074 0.000 1.175 61 L HN 0.513 nan 8.230 nan 0.000 0.431 62 H N 3.692 122.881 119.070 0.199 0.000 2.569 62 H HA 0.580 5.141 4.556 0.010 0.000 0.357 62 H C -0.959 174.610 175.328 0.403 0.000 1.153 62 H CA -0.363 55.835 56.048 0.249 0.000 1.193 62 H CB 2.363 32.232 29.762 0.179 0.000 1.602 62 H HN 0.515 nan 8.280 nan 0.000 0.523 63 F N -0.373 119.749 119.950 0.286 0.000 2.631 63 F HA 0.747 5.269 4.527 -0.008 0.000 0.308 63 F C -1.413 174.527 175.800 0.232 0.000 1.097 63 F CA -1.265 56.882 58.000 0.246 0.000 0.952 63 F CB 1.267 40.397 39.000 0.217 0.000 1.307 63 F HN 0.497 nan 8.300 nan 0.000 0.450 64 A N 2.448 125.435 122.820 0.279 0.000 2.288 64 A HA 0.473 4.801 4.320 0.014 0.000 0.320 64 A C -0.464 177.263 177.584 0.238 0.000 1.217 64 A CA -0.741 51.371 52.037 0.126 0.000 0.840 64 A CB 0.825 19.891 19.000 0.110 0.000 1.179 64 A HN 0.898 nan 8.150 nan 0.000 0.504 65 Q N 0.628 120.541 119.800 0.188 0.000 2.354 65 Q HA -0.052 4.296 4.340 0.014 0.000 0.310 65 Q C 1.074 177.125 176.000 0.084 0.000 1.104 65 Q CA -0.052 55.883 55.803 0.219 0.000 0.968 65 Q CB 0.429 29.274 28.738 0.179 0.000 1.251 65 Q HN 0.797 nan 8.270 nan 0.000 0.411 66 L N 5.110 126.357 121.223 0.040 0.000 1.973 66 L HA 0.040 4.388 4.340 0.014 0.000 0.208 66 L C -1.567 175.095 176.870 -0.346 0.000 1.073 66 L CA 1.403 56.173 54.840 -0.118 0.000 0.746 66 L CB -1.072 40.923 42.059 -0.107 0.000 0.891 66 L HN 0.529 nan 8.230 nan 0.000 0.433 67 P HA -0.052 nan 4.420 nan 0.000 0.261 67 P C -1.935 175.236 177.300 -0.215 0.000 1.165 67 P CA -0.168 62.767 63.100 -0.275 0.000 0.759 67 P CB -0.296 31.353 31.700 -0.085 0.000 0.772 68 P HA -0.461 nan 4.420 nan 0.000 0.236 68 P C 0.679 177.854 177.300 -0.207 0.000 1.114 68 P CA 2.049 65.054 63.100 -0.157 0.000 0.951 68 P CB -0.315 31.411 31.700 0.044 0.000 0.727 69 S N -1.506 114.122 115.700 -0.120 0.000 3.007 69 S HA -0.273 4.206 4.470 0.014 0.000 0.633 69 S C 0.038 174.694 174.600 0.093 0.000 3.004 69 S CA 1.339 59.550 58.200 0.018 0.000 3.245 69 S CB -1.052 62.170 63.200 0.036 0.000 0.331 69 S HN 0.525 nan 8.310 nan 0.000 1.768 70 Q N 0.326 120.216 119.800 0.150 0.000 2.483 70 Q HA 0.568 4.917 4.340 0.014 0.000 0.245 70 Q C -0.682 175.435 176.000 0.195 0.000 0.902 70 Q CA 0.105 56.016 55.803 0.179 0.000 0.767 70 Q CB 1.232 30.081 28.738 0.184 0.000 1.341 70 Q HN 1.012 nan 8.270 nan 0.000 0.453 71 A N 3.340 126.296 122.820 0.227 0.000 2.371 71 A HA 0.525 4.853 4.320 0.014 0.000 0.257 71 A C -0.646 177.074 177.584 0.227 0.000 1.089 71 A CA 0.015 52.182 52.037 0.216 0.000 0.794 71 A CB 0.547 19.783 19.000 0.393 0.000 1.029 71 A HN 0.647 nan 8.150 nan 0.000 0.488 72 K N 0.492 120.968 120.400 0.127 0.000 2.471 72 K HA 0.376 4.705 4.320 0.014 0.000 0.252 72 K C -1.940 174.845 176.600 0.308 0.000 0.938 72 K CA -0.242 56.141 56.287 0.159 0.000 0.796 72 K CB 2.100 34.507 32.500 -0.154 0.000 1.161 72 K HN 0.639 nan 8.250 nan 0.000 0.425 73 Y N 2.913 123.405 120.300 0.321 0.000 2.402 73 Y HA 0.389 4.944 4.550 0.009 0.000 0.332 73 Y C -1.167 175.000 175.900 0.445 0.000 0.960 73 Y CA -0.713 57.617 58.100 0.384 0.000 1.228 73 Y CB 0.948 39.532 38.460 0.206 0.000 1.120 73 Y HN 0.238 nan 8.280 nan 0.000 0.491 74 V N 5.138 125.220 119.914 0.280 0.000 2.531 74 V HA 0.593 4.722 4.120 0.014 0.000 0.301 74 V C -0.273 175.977 176.094 0.259 0.000 1.034 74 V CA -0.624 61.871 62.300 0.325 0.000 0.865 74 V CB 1.754 33.630 31.823 0.089 0.000 0.995 74 V HN 0.737 nan 8.190 nan 0.000 0.424 75 T N 3.216 117.903 114.554 0.221 0.000 2.916 75 T HA 0.389 4.748 4.350 0.014 0.000 0.305 75 T C -1.124 173.499 174.700 -0.128 0.000 1.119 75 T CA -0.301 61.787 62.100 -0.021 0.000 1.008 75 T CB 1.545 70.242 68.868 -0.285 0.000 1.129 75 T HN 0.854 nan 8.240 nan 0.000 0.480 76 C N 4.758 123.977 119.300 -0.136 0.000 2.273 76 C HA 0.653 5.121 4.460 0.014 0.000 0.328 76 C C 1.629 176.546 174.990 -0.122 0.000 1.275 76 C CA -0.358 58.579 59.018 -0.134 0.000 1.704 76 C CB -1.048 26.628 27.740 -0.108 0.000 2.326 76 C HN 0.761 nan 8.230 nan 0.000 0.517 77 V N 3.565 123.409 119.914 -0.115 0.000 3.578 77 V HA 0.394 4.522 4.120 0.014 0.000 0.290 77 V C 0.378 176.448 176.094 -0.041 0.000 1.376 77 V CA 0.643 62.894 62.300 -0.083 0.000 1.083 77 V CB -0.849 30.908 31.823 -0.110 0.000 0.911 77 V HN 0.956 nan 8.190 nan 0.000 0.433 78 S N -1.350 114.327 115.700 -0.039 0.000 2.542 78 S HA 0.734 5.212 4.470 0.014 0.000 0.276 78 S C 0.046 174.637 174.600 -0.015 0.000 1.148 78 S CA 0.315 58.504 58.200 -0.019 0.000 0.886 78 S CB 1.199 64.393 63.200 -0.010 0.000 1.109 78 S HN 2.110 nan 8.310 nan 0.000 0.458 79 G N 1.974 110.771 108.800 -0.005 0.000 2.562 79 G HA2 0.208 4.177 3.960 0.014 0.000 0.250 79 G HA3 0.208 4.177 3.960 0.014 0.000 0.250 79 G C -0.199 174.703 174.900 0.004 0.000 1.269 79 G CA 0.064 45.167 45.100 0.005 0.000 0.919 79 G HN 2.452 nan 8.290 nan 0.000 0.574 80 S N -1.571 114.142 115.700 0.021 0.000 2.541 80 S HA 0.837 5.315 4.470 0.014 0.000 0.271 80 S C -0.513 174.126 174.600 0.065 0.000 1.133 80 S CA 0.109 58.328 58.200 0.032 0.000 0.876 80 S CB 1.866 65.095 63.200 0.048 0.000 1.105 80 S HN 2.360 nan 8.310 nan 0.000 0.470 81 V N -0.710 119.244 119.914 0.067 0.000 2.876 81 V HA 0.822 4.951 4.120 0.014 0.000 0.312 81 V C -1.042 175.193 176.094 0.235 0.000 1.085 81 V CA -1.141 61.253 62.300 0.156 0.000 0.945 81 V CB 1.533 33.376 31.823 0.033 0.000 1.017 81 V HN 0.966 nan 8.190 nan 0.000 0.428 82 F N 4.017 124.085 119.950 0.196 0.000 2.375 82 F HA 0.533 5.070 4.527 0.016 0.000 0.362 82 F C 0.127 176.104 175.800 0.295 0.000 1.129 82 F CA -0.079 58.045 58.000 0.206 0.000 1.154 82 F CB 0.418 39.548 39.000 0.217 0.000 1.205 82 F HN 0.856 nan 8.300 nan 0.000 0.513 83 D N 5.257 125.635 120.400 -0.037 0.000 2.168 83 D HA 0.447 5.096 4.640 0.014 0.000 0.246 83 D C -1.371 174.856 176.300 -0.122 0.000 1.050 83 D CA -0.178 53.873 54.000 0.085 0.000 0.857 83 D CB 2.260 43.138 40.800 0.131 0.000 1.169 83 D HN 0.349 nan 8.370 nan 0.000 0.453 84 V N 3.428 123.344 119.914 0.003 0.000 2.709 84 V HA 0.350 4.478 4.120 0.014 0.000 0.308 84 V C -0.309 175.831 176.094 0.076 0.000 1.062 84 V CA -0.856 61.406 62.300 -0.065 0.000 0.901 84 V CB 2.087 33.750 31.823 -0.267 0.000 1.003 84 V HN 0.423 nan 8.190 nan 0.000 0.425 85 V N 6.054 126.023 119.914 0.093 0.000 2.628 85 V HA 0.796 4.925 4.120 0.014 0.000 0.306 85 V C -0.905 175.243 176.094 0.089 0.000 1.045 85 V CA -0.187 62.182 62.300 0.116 0.000 0.905 85 V CB 2.163 34.037 31.823 0.086 0.000 0.997 85 V HN 0.648 nan 8.190 nan 0.000 0.436 86 V N 4.837 124.789 119.914 0.063 0.000 2.656 86 V HA 0.455 4.583 4.120 0.014 0.000 0.307 86 V C -0.696 175.390 176.094 -0.014 0.000 1.051 86 V CA -0.721 61.580 62.300 0.003 0.000 0.893 86 V CB 1.954 33.730 31.823 -0.079 0.000 0.999 86 V HN 0.909 nan 8.190 nan 0.000 0.426 87 D N 4.003 124.373 120.400 -0.049 0.000 2.422 87 D HA 0.263 4.911 4.640 0.014 0.000 0.227 87 D C 0.757 177.087 176.300 0.050 0.000 1.190 87 D CA -0.262 53.742 54.000 0.005 0.000 0.905 87 D CB 0.789 41.574 40.800 -0.024 0.000 1.034 87 D HN 0.627 nan 8.370 nan 0.000 0.507 88 I N 0.298 120.940 120.570 0.120 0.000 3.891 88 I HA 0.286 4.465 4.170 0.014 0.000 0.331 88 I C 0.176 176.525 176.117 0.386 0.000 1.406 88 I CA -0.567 60.890 61.300 0.262 0.000 1.139 88 I CB 0.082 38.086 38.000 0.006 0.000 1.056 88 I HN -0.120 nan 8.210 nan 0.000 0.399 89 R N 3.221 123.954 120.500 0.389 0.000 2.593 89 R HA 0.265 4.613 4.340 0.014 0.000 0.282 89 R C -0.350 176.048 176.300 0.163 0.000 1.300 89 R CA -0.282 55.988 56.100 0.283 0.000 1.221 89 R CB 0.156 30.668 30.300 0.352 0.000 1.157 89 R HN 0.460 nan 8.270 nan 0.000 0.555 90 E N 0.840 120.971 120.200 -0.114 0.000 2.481 90 E HA -0.015 4.343 4.350 0.014 0.000 0.263 90 E C 0.956 177.341 176.600 -0.358 0.000 0.992 90 E CA 0.663 56.592 56.400 -0.785 0.000 0.938 90 E CB 0.341 29.655 29.700 -0.642 0.000 0.933 90 E HN 0.773 nan 8.360 nan 0.000 0.453 91 G N 2.191 110.729 108.800 -0.437 0.000 2.258 91 G HA2 -0.333 3.636 3.960 0.014 0.000 0.233 91 G HA3 -0.333 3.636 3.960 0.014 0.000 0.233 91 G C 0.502 175.315 174.900 -0.146 0.000 1.006 91 G CA 0.192 45.209 45.100 -0.139 0.000 0.620 91 G HN 0.644 nan 8.290 nan 0.000 0.511 92 S N 2.168 117.715 115.700 -0.255 0.000 2.562 92 S HA 0.473 4.952 4.470 0.014 0.000 0.281 92 S C -0.118 174.249 174.600 -0.389 0.000 1.333 92 S CA -0.192 57.595 58.200 -0.689 0.000 1.052 92 S CB 1.287 64.159 63.200 -0.546 0.000 0.884 92 S HN 0.240 nan 8.310 nan 0.000 0.506 93 P HA 0.032 nan 4.420 nan 0.000 0.234 93 P C 0.498 177.694 177.300 -0.173 0.000 1.167 93 P CA 0.730 63.691 63.100 -0.231 0.000 0.763 93 P CB -0.343 31.229 31.700 -0.214 0.000 0.835 94 T N -4.220 110.204 114.554 -0.218 0.000 3.248 94 T HA 0.209 4.567 4.350 0.014 0.000 0.271 94 T C 0.033 174.698 174.700 -0.059 0.000 1.005 94 T CA -0.724 61.288 62.100 -0.146 0.000 0.902 94 T CB -1.070 67.685 68.868 -0.189 0.000 1.102 94 T HN -0.162 nan 8.240 nan 0.000 0.548 95 F N 2.977 122.838 119.950 -0.148 0.000 2.571 95 F HA 0.443 4.973 4.527 0.005 0.000 0.384 95 F C 1.389 177.184 175.800 -0.009 0.000 1.058 95 F CA 0.706 58.674 58.000 -0.053 0.000 1.200 95 F CB -0.239 38.748 39.000 -0.021 0.000 1.077 95 F HN 0.468 nan 8.300 nan 0.000 0.558 96 G N 4.255 112.685 108.800 -0.616 0.000 2.175 96 G HA2 -0.221 3.747 3.960 0.014 0.000 0.244 96 G HA3 -0.221 3.747 3.960 0.014 0.000 0.244 96 G C 0.330 175.042 174.900 -0.313 0.000 0.982 96 G CA -0.187 44.552 45.100 -0.603 0.000 0.641 96 G HN 0.669 nan 8.290 nan 0.000 0.527 97 R N 0.249 120.624 120.500 -0.208 0.000 2.500 97 R HA 0.663 5.012 4.340 0.014 0.000 0.277 97 R C 0.432 176.687 176.300 -0.074 0.000 1.026 97 R CA -0.257 55.748 56.100 -0.158 0.000 1.058 97 R CB 0.671 30.854 30.300 -0.195 0.000 1.078 97 R HN 0.658 nan 8.270 nan 0.000 0.509 98 W N 0.305 121.481 121.300 -0.206 0.000 3.031 98 W HA 0.631 5.296 4.660 0.008 0.000 0.337 98 W C -1.218 175.193 176.519 -0.181 0.000 1.187 98 W CA -0.741 56.484 57.345 -0.200 0.000 1.166 98 W CB 1.255 30.575 29.460 -0.233 0.000 1.437 98 W HN 0.342 nan 8.180 nan 0.000 0.551 99 D N 0.393 120.800 120.400 0.013 0.000 2.570 99 D HA 0.492 5.141 4.640 0.014 0.000 0.244 99 D C -1.162 175.175 176.300 0.061 0.000 1.178 99 D CA -0.187 53.725 54.000 -0.147 0.000 0.881 99 D CB 2.703 43.382 40.800 -0.202 0.000 1.453 99 D HN 0.442 nan 8.370 nan 0.000 0.447 100 S N -0.262 115.401 115.700 -0.062 0.000 2.600 100 S HA 0.819 5.298 4.470 0.014 0.000 0.300 100 S C -0.806 173.639 174.600 -0.259 0.000 1.087 100 S CA -0.673 57.360 58.200 -0.278 0.000 0.965 100 S CB 1.728 64.525 63.200 -0.672 0.000 1.089 100 S HN 0.583 nan 8.310 nan 0.000 0.496 101 V N 1.215 120.962 119.914 -0.278 0.000 2.925 101 V HA 0.767 4.896 4.120 0.014 0.000 0.311 101 V C -1.563 174.436 176.094 -0.159 0.000 1.104 101 V CA -1.083 61.117 62.300 -0.166 0.000 0.954 101 V CB 1.775 33.549 31.823 -0.080 0.000 1.022 101 V HN 1.048 nan 8.190 nan 0.000 0.427 102 L N 6.221 127.402 121.223 -0.071 0.000 2.261 102 L HA 0.581 4.929 4.340 0.014 0.000 0.289 102 L C -0.697 176.169 176.870 -0.006 0.000 1.059 102 L CA 0.050 54.890 54.840 -0.000 0.000 0.816 102 L CB 0.421 42.510 42.059 0.050 0.000 1.191 102 L HN 0.697 nan 8.230 nan 0.000 0.431 103 L N 5.634 126.855 121.223 -0.003 0.000 2.264 103 L HA 0.550 4.898 4.340 0.014 0.000 0.289 103 L C -0.712 176.143 176.870 -0.026 0.000 1.044 103 L CA -0.620 54.204 54.840 -0.026 0.000 0.807 103 L CB 1.009 43.041 42.059 -0.046 0.000 1.192 103 L HN 0.660 nan 8.230 nan 0.000 0.425 104 D N 0.035 120.413 120.400 -0.037 0.000 2.610 104 D HA 0.192 4.840 4.640 0.014 0.000 0.271 104 D C -0.331 175.939 176.300 -0.050 0.000 1.174 104 D CA -0.738 53.243 54.000 -0.032 0.000 0.949 104 D CB 0.834 41.627 40.800 -0.012 0.000 1.430 104 D HN 0.418 nan 8.370 nan 0.000 0.467 105 D N -0.916 119.462 120.400 -0.037 0.000 2.352 105 D HA -0.011 4.638 4.640 0.014 0.000 0.236 105 D C 0.514 176.790 176.300 -0.041 0.000 1.148 105 D CA 0.191 54.170 54.000 -0.036 0.000 0.844 105 D CB 0.347 41.137 40.800 -0.017 0.000 0.933 105 D HN 0.214 nan 8.370 nan 0.000 0.507 106 Q N 0.218 119.988 119.800 -0.050 0.000 2.514 106 Q HA 0.052 4.400 4.340 0.014 0.000 0.208 106 Q C 1.179 177.127 176.000 -0.086 0.000 0.938 106 Q CA 0.682 56.452 55.803 -0.054 0.000 0.892 106 Q CB 0.098 28.815 28.738 -0.034 0.000 1.050 106 Q HN 0.321 nan 8.270 nan 0.000 0.595 107 D N 0.837 121.184 120.400 -0.088 0.000 2.305 107 D HA 0.040 4.689 4.640 0.014 0.000 0.206 107 D C -0.053 176.142 176.300 -0.175 0.000 0.974 107 D CA 0.129 54.060 54.000 -0.116 0.000 0.871 107 D CB 0.357 41.108 40.800 -0.082 0.000 0.947 107 D HN 0.186 nan 8.370 nan 0.000 0.516 108 R N 0.891 121.293 120.500 -0.163 0.000 3.531 108 R HA -0.164 4.185 4.340 0.014 0.000 0.280 108 R C -0.008 176.185 176.300 -0.177 0.000 1.130 108 R CA 0.366 56.336 56.100 -0.217 0.000 0.757 108 R CB -1.952 28.084 30.300 -0.441 0.000 1.218 108 R HN 0.287 nan 8.270 nan 0.000 0.454 109 R N 0.199 120.639 120.500 -0.100 0.000 2.738 109 R HA 0.326 4.675 4.340 0.014 0.000 0.275 109 R C 0.384 176.686 176.300 0.004 0.000 1.121 109 R CA 0.191 56.264 56.100 -0.046 0.000 1.207 109 R CB 0.490 30.766 30.300 -0.040 0.000 1.141 109 R HN -0.022 nan 8.270 nan 0.000 0.571 110 T N 0.560 115.132 114.554 0.030 0.000 2.909 110 T HA 0.404 4.763 4.350 0.014 0.000 0.299 110 T C -0.910 173.781 174.700 -0.014 0.000 1.073 110 T CA -0.625 61.496 62.100 0.035 0.000 0.999 110 T CB 1.553 70.442 68.868 0.035 0.000 1.098 110 T HN 0.405 nan 8.240 nan 0.000 0.477 111 I N 2.795 123.369 120.570 0.006 0.000 2.377 111 I HA 0.555 4.734 4.170 0.014 0.000 0.293 111 I C -1.396 174.780 176.117 0.099 0.000 0.987 111 I CA -0.978 60.348 61.300 0.044 0.000 1.185 111 I CB 0.835 38.868 38.000 0.055 0.000 1.341 111 I HN 0.669 nan 8.210 nan 0.000 0.455 112 Y N 7.397 127.753 120.300 0.094 0.000 2.326 112 Y HA 0.574 5.134 4.550 0.017 0.000 0.337 112 Y C -1.172 174.918 175.900 0.317 0.000 1.023 112 Y CA -0.611 57.666 58.100 0.296 0.000 1.143 112 Y CB 1.357 40.140 38.460 0.539 0.000 1.183 112 Y HN 0.266 nan 8.280 nan 0.000 0.485 113 V N 7.201 126.832 119.914 -0.471 0.000 2.349 113 V HA 0.291 4.420 4.120 0.014 0.000 0.284 113 V C -0.113 175.702 176.094 -0.465 0.000 1.014 113 V CA -0.584 61.532 62.300 -0.306 0.000 0.826 113 V CB 0.774 32.499 31.823 -0.164 0.000 1.009 113 V HN 0.942 nan 8.190 nan 0.000 0.431 114 S N 3.489 119.016 115.700 -0.288 0.000 2.640 114 S HA 0.451 4.929 4.470 0.014 0.000 0.262 114 S C 0.073 174.747 174.600 0.124 0.000 1.232 114 S CA -0.662 57.517 58.200 -0.036 0.000 0.988 114 S CB 0.643 64.042 63.200 0.332 0.000 1.034 114 S HN 0.641 nan 8.310 nan 0.000 0.569 115 E N 0.271 120.610 120.200 0.231 0.000 2.442 115 E HA 0.418 4.776 4.350 0.014 0.000 0.262 115 E C 1.253 177.967 176.600 0.190 0.000 1.004 115 E CA 1.392 57.921 56.400 0.215 0.000 0.928 115 E CB -0.222 29.631 29.700 0.255 0.000 0.937 115 E HN 1.100 nan 8.360 nan 0.000 0.446 116 G N 1.908 110.817 108.800 0.181 0.000 2.153 116 G HA2 -0.283 3.686 3.960 0.014 0.000 0.252 116 G HA3 -0.283 3.686 3.960 0.014 0.000 0.252 116 G C -0.092 174.908 174.900 0.166 0.000 0.994 116 G CA 0.298 45.508 45.100 0.184 0.000 0.698 116 G HN 0.297 nan 8.290 nan 0.000 0.521 117 L N -0.342 120.985 121.223 0.174 0.000 2.332 117 L HA 0.856 5.205 4.340 0.014 0.000 0.269 117 L C 0.722 177.706 176.870 0.189 0.000 1.016 117 L CA -0.707 54.219 54.840 0.143 0.000 0.809 117 L CB 1.875 44.010 42.059 0.126 0.000 1.280 117 L HN 0.253 nan 8.230 nan 0.000 0.447 118 A N 0.394 123.307 122.820 0.156 0.000 2.312 118 A HA 0.582 4.910 4.320 0.014 0.000 0.328 118 A C -1.081 176.654 177.584 0.251 0.000 1.158 118 A CA -0.291 51.886 52.037 0.233 0.000 0.821 118 A CB 0.717 19.814 19.000 0.161 0.000 1.170 118 A HN 0.824 nan 8.150 nan 0.000 0.490 119 H N 0.483 119.659 119.070 0.176 0.000 2.930 119 H HA 0.659 5.223 4.556 0.013 0.000 0.371 119 H C -0.524 174.921 175.328 0.196 0.000 1.169 119 H CA 0.121 56.261 56.048 0.153 0.000 1.157 119 H CB 2.085 31.916 29.762 0.115 0.000 1.789 119 H HN 1.074 nan 8.280 nan 0.000 0.547 120 G N 2.289 110.775 108.800 -0.523 0.000 2.623 120 G HA2 0.472 4.441 3.960 0.014 0.000 0.290 120 G HA3 0.472 4.441 3.960 0.014 0.000 0.290 120 G C -2.080 172.788 174.900 -0.054 0.000 1.437 120 G CA -0.588 44.318 45.100 -0.324 0.000 0.798 120 G HN 0.566 nan 8.290 nan 0.000 0.488 121 F N -1.023 118.922 119.950 -0.009 0.000 2.654 121 F HA 0.821 5.355 4.527 0.011 0.000 0.308 121 F C -1.958 173.892 175.800 0.083 0.000 1.108 121 F CA -1.664 56.429 58.000 0.154 0.000 0.957 121 F CB 1.842 40.900 39.000 0.097 0.000 1.309 121 F HN 0.565 nan 8.300 nan 0.000 0.446 122 L N 3.456 124.960 121.223 0.470 0.000 2.305 122 L HA 0.896 5.245 4.340 0.014 0.000 0.284 122 L C -0.280 176.812 176.870 0.370 0.000 1.013 122 L CA -0.742 54.235 54.840 0.229 0.000 0.819 122 L CB 0.993 43.176 42.059 0.207 0.000 1.227 122 L HN 1.045 nan 8.230 nan 0.000 0.417 123 A N 5.305 128.305 122.820 0.300 0.000 2.425 123 A HA 0.448 4.776 4.320 0.014 0.000 0.249 123 A C 0.507 178.176 177.584 0.142 0.000 1.084 123 A CA -0.104 52.073 52.037 0.234 0.000 0.781 123 A CB 0.138 19.258 19.000 0.200 0.000 1.019 123 A HN 0.920 nan 8.150 nan 0.000 0.490 124 L N 0.328 121.623 121.223 0.121 0.000 2.766 124 L HA 0.290 4.639 4.340 0.014 0.000 0.242 124 L C 0.639 177.543 176.870 0.056 0.000 1.136 124 L CA 0.338 55.228 54.840 0.085 0.000 0.933 124 L CB -0.091 42.026 42.059 0.097 0.000 1.241 124 L HN 0.767 nan 8.230 nan 0.000 0.522 125 Q N -0.441 119.392 119.800 0.055 0.000 2.435 125 Q HA 0.239 4.587 4.340 0.014 0.000 0.282 125 Q C -1.478 174.544 176.000 0.037 0.000 1.020 125 Q CA -0.860 54.966 55.803 0.038 0.000 0.820 125 Q CB 2.845 31.603 28.738 0.033 0.000 1.436 125 Q HN -0.049 nan 8.270 nan 0.000 0.395 126 D N 1.593 122.009 120.400 0.027 0.000 2.378 126 D HA -0.038 4.611 4.640 0.014 0.000 0.238 126 D C 0.173 176.487 176.300 0.025 0.000 1.180 126 D CA 0.751 54.766 54.000 0.025 0.000 0.895 126 D CB 0.324 41.135 40.800 0.017 0.000 1.192 126 D HN 0.689 nan 8.370 nan 0.000 0.438 127 N N -0.052 118.664 118.700 0.026 0.000 2.705 127 N HA -0.227 4.521 4.740 0.014 0.000 0.255 127 N C -1.103 174.419 175.510 0.021 0.000 1.008 127 N CA -0.068 52.995 53.050 0.022 0.000 0.742 127 N CB -0.479 38.017 38.487 0.015 0.000 0.906 127 N HN 0.113 nan 8.380 nan 0.000 0.541 128 S N 1.196 116.915 115.700 0.032 0.000 2.399 128 S HA 0.172 4.650 4.470 0.014 0.000 0.301 128 S C 0.003 174.612 174.600 0.015 0.000 1.093 128 S CA -0.233 57.981 58.200 0.023 0.000 1.077 128 S CB 1.456 64.685 63.200 0.048 0.000 0.980 128 S HN 0.198 nan 8.310 nan 0.000 0.494 129 T N 3.584 118.129 114.554 -0.015 0.000 2.744 129 T HA 0.391 4.749 4.350 0.014 0.000 0.291 129 T C -0.100 174.557 174.700 -0.071 0.000 0.957 129 T CA -0.386 61.701 62.100 -0.022 0.000 1.002 129 T CB 0.812 69.665 68.868 -0.024 0.000 0.919 129 T HN 0.271 nan 8.240 nan 0.000 0.468 130 V N 5.044 124.919 119.914 -0.066 0.000 2.459 130 V HA 0.567 4.695 4.120 0.014 0.000 0.295 130 V C -0.131 175.985 176.094 0.038 0.000 1.029 130 V CA -0.858 61.383 62.300 -0.098 0.000 0.874 130 V CB 1.629 33.258 31.823 -0.323 0.000 0.985 130 V HN 0.890 nan 8.190 nan 0.000 0.438 131 M N 6.983 126.608 119.600 0.041 0.000 2.383 131 M HA 0.729 5.218 4.480 0.014 0.000 0.325 131 M C -1.712 174.819 176.300 0.386 0.000 1.092 131 M CA -0.456 54.907 55.300 0.105 0.000 0.961 131 M CB 1.803 34.375 32.600 -0.045 0.000 1.672 131 M HN 0.733 nan 8.290 nan 0.000 0.438 132 Y N 3.348 123.837 120.300 0.315 0.000 2.479 132 Y HA 0.646 5.205 4.550 0.015 0.000 0.338 132 Y C -2.106 173.996 175.900 0.336 0.000 1.055 132 Y CA -1.457 56.890 58.100 0.412 0.000 1.023 132 Y CB 0.724 39.358 38.460 0.290 0.000 1.287 132 Y HN 0.623 nan 8.280 nan 0.000 0.447 133 L N 3.460 124.980 121.223 0.495 0.000 2.395 133 L HA 0.612 4.961 4.340 0.014 0.000 0.269 133 L C -0.434 176.629 176.870 0.321 0.000 1.133 133 L CA -0.501 54.490 54.840 0.252 0.000 0.812 133 L CB 0.888 42.969 42.059 0.037 0.000 1.125 133 L HN 0.809 nan 8.230 nan 0.000 0.452 134 C N 0.207 119.635 119.300 0.214 0.000 2.547 134 C HA 0.239 4.708 4.460 0.014 0.000 0.313 134 C C 1.291 176.375 174.990 0.156 0.000 1.191 134 C CA -0.617 58.544 59.018 0.238 0.000 1.474 134 C CB 1.837 29.725 27.740 0.246 0.000 2.081 134 C HN 0.963 nan 8.230 nan 0.000 0.476 135 S N 0.863 116.671 115.700 0.181 0.000 2.522 135 S HA 0.270 4.749 4.470 0.014 0.000 0.227 135 S C 0.482 175.162 174.600 0.134 0.000 0.986 135 S CA 0.641 58.933 58.200 0.152 0.000 0.929 135 S CB 0.075 63.406 63.200 0.218 0.000 0.769 135 S HN 1.165 nan 8.310 nan 0.000 0.529 136 A N 0.634 123.538 122.820 0.140 0.000 2.498 136 A HA 0.647 4.976 4.320 0.014 0.000 0.298 136 A C -0.574 177.077 177.584 0.112 0.000 1.075 136 A CA -0.866 51.238 52.037 0.112 0.000 0.714 136 A CB 1.051 20.115 19.000 0.107 0.000 1.299 136 A HN 0.325 nan 8.150 nan 0.000 0.407 137 E N 0.316 120.567 120.200 0.084 0.000 2.404 137 E HA 0.126 4.485 4.350 0.014 0.000 0.261 137 E C -0.810 175.856 176.600 0.110 0.000 1.074 137 E CA -0.023 56.433 56.400 0.093 0.000 0.917 137 E CB 0.502 30.236 29.700 0.057 0.000 0.965 137 E HN 0.591 nan 8.360 nan 0.000 0.433 138 Y N 2.682 123.002 120.300 0.034 0.000 2.717 138 Y HA -0.061 4.497 4.550 0.012 0.000 0.330 138 Y C -0.469 175.436 175.900 0.008 0.000 1.217 138 Y CA 0.242 58.358 58.100 0.026 0.000 1.506 138 Y CB 0.177 38.648 38.460 0.018 0.000 1.268 138 Y HN 0.441 nan 8.280 nan 0.000 0.561 139 N N 8.101 126.441 118.700 -0.600 0.000 2.576 139 N HA 0.358 5.107 4.740 0.014 0.000 0.269 139 N C -2.198 172.907 175.510 -0.674 0.000 1.058 139 N CA -1.892 50.803 53.050 -0.592 0.000 0.860 139 N CB 1.477 39.813 38.487 -0.251 0.000 1.249 139 N HN 0.333 nan 8.380 nan 0.000 0.525 140 P HA -0.236 nan 4.420 nan 0.000 0.218 140 P C 0.944 178.098 177.300 -0.242 0.000 1.148 140 P CA 1.189 64.052 63.100 -0.395 0.000 0.822 140 P CB 0.324 31.904 31.700 -0.199 0.000 0.784 141 Q N -0.161 119.499 119.800 -0.233 0.000 2.291 141 Q HA -0.079 4.269 4.340 0.014 0.000 0.205 141 Q C 1.718 177.585 176.000 -0.223 0.000 0.970 141 Q CA 1.042 56.741 55.803 -0.174 0.000 0.876 141 Q CB 0.053 28.718 28.738 -0.123 0.000 0.935 141 Q HN 0.200 nan 8.270 nan 0.000 0.455 142 R N -0.344 119.996 120.500 -0.267 0.000 2.508 142 R HA 0.249 4.598 4.340 0.014 0.000 0.300 142 R C -0.362 175.686 176.300 -0.421 0.000 0.970 142 R CA -0.091 55.842 56.100 -0.278 0.000 1.102 142 R CB 0.884 31.106 30.300 -0.131 0.000 1.246 142 R HN 0.143 nan 8.270 nan 0.000 0.539 143 E N 0.933 120.867 120.200 -0.443 0.000 2.231 143 E HA 0.250 4.609 4.350 0.014 0.000 0.277 143 E C -0.618 175.632 176.600 -0.585 0.000 0.999 143 E CA -0.307 55.882 56.400 -0.351 0.000 0.827 143 E CB 1.117 30.806 29.700 -0.019 0.000 1.101 143 E HN 0.142 nan 8.360 nan 0.000 0.393 144 H N 0.326 119.190 119.070 -0.342 0.000 2.949 144 H HA 0.457 5.015 4.556 0.004 0.000 0.356 144 H C -0.755 174.398 175.328 -0.292 0.000 1.212 144 H CA -0.660 55.140 56.048 -0.414 0.000 1.136 144 H CB 2.166 31.451 29.762 -0.795 0.000 1.869 144 H HN 0.397 nan 8.280 nan 0.000 0.556 145 T N 1.459 116.014 114.554 0.002 0.000 2.900 145 T HA 0.566 4.924 4.350 0.014 0.000 0.295 145 T C 0.031 174.810 174.700 0.131 0.000 1.044 145 T CA -0.603 61.467 62.100 -0.049 0.000 0.995 145 T CB 1.592 70.349 68.868 -0.185 0.000 1.072 145 T HN 0.291 nan 8.240 nan 0.000 0.473 146 I N 1.246 121.894 120.570 0.130 0.000 2.498 146 I HA 0.356 4.534 4.170 0.014 0.000 0.290 146 I C 0.514 176.662 176.117 0.051 0.000 1.032 146 I CA -0.871 60.522 61.300 0.155 0.000 1.073 146 I CB 1.596 39.734 38.000 0.230 0.000 1.251 146 I HN 0.751 nan 8.210 nan 0.000 0.426 147 C N 5.433 124.758 119.300 0.043 0.000 2.596 147 C HA 0.216 4.685 4.460 0.014 0.000 0.414 147 C C 1.889 176.884 174.990 0.009 0.000 1.396 147 C CA 0.171 59.191 59.018 0.004 0.000 1.698 147 C CB -0.233 27.514 27.740 0.012 0.000 2.572 147 C HN 0.980 nan 8.230 nan 0.000 0.604 148 A N 4.054 126.862 122.820 -0.019 0.000 2.019 148 A HA -0.040 4.288 4.320 0.014 0.000 0.219 148 A C 1.931 179.613 177.584 0.163 0.000 1.164 148 A CA 2.094 54.161 52.037 0.050 0.000 0.644 148 A CB -0.616 18.292 19.000 -0.154 0.000 0.805 148 A HN 1.290 nan 8.150 nan 0.000 0.449 149 T N -2.415 112.166 114.554 0.045 0.000 3.214 149 T HA 0.262 4.621 4.350 0.014 0.000 0.264 149 T C 0.041 174.756 174.700 0.025 0.000 1.012 149 T CA 0.142 62.280 62.100 0.063 0.000 0.901 149 T CB -0.607 68.261 68.868 0.000 0.000 1.070 149 T HN 0.341 nan 8.240 nan 0.000 0.561 150 D N 3.253 123.662 120.400 0.015 0.000 2.571 150 D HA 0.029 4.677 4.640 0.014 0.000 0.231 150 D C -0.851 175.443 176.300 -0.010 0.000 1.133 150 D CA -1.134 52.871 54.000 0.008 0.000 0.862 150 D CB 1.108 41.917 40.800 0.014 0.000 1.179 150 D HN 0.087 nan 8.370 nan 0.000 0.474 151 P HA -0.044 nan 4.420 nan 0.000 0.231 151 P C 0.843 178.141 177.300 -0.003 0.000 1.168 151 P CA 0.618 63.718 63.100 0.001 0.000 0.779 151 P CB 0.333 32.040 31.700 0.012 0.000 0.844 152 T N 0.192 114.749 114.554 0.005 0.000 2.937 152 T HA 0.077 4.435 4.350 0.014 0.000 0.260 152 T C 1.817 176.469 174.700 -0.080 0.000 1.051 152 T CA 0.815 62.918 62.100 0.005 0.000 1.141 152 T CB -0.476 68.453 68.868 0.102 0.000 0.879 152 T HN 0.059 nan 8.240 nan 0.000 0.459 153 L N 0.796 121.923 121.223 -0.160 0.000 2.131 153 L HA 0.237 4.585 4.340 0.014 0.000 0.206 153 L C 1.698 178.484 176.870 -0.140 0.000 1.087 153 L CA 0.434 55.138 54.840 -0.226 0.000 0.767 153 L CB -0.734 41.121 42.059 -0.341 0.000 0.917 153 L HN 0.255 nan 8.230 nan 0.000 0.441 154 A N 0.483 123.227 122.820 -0.126 0.000 2.511 154 A HA -0.157 4.171 4.320 0.014 0.000 0.297 154 A C 0.399 177.837 177.584 -0.243 0.000 1.476 154 A CA 0.106 52.081 52.037 -0.103 0.000 0.757 154 A CB -2.308 16.686 19.000 -0.010 0.000 1.072 154 A HN 0.098 nan 8.150 nan 0.000 0.413 155 V N 1.224 120.791 119.914 -0.578 0.000 2.673 155 V HA 0.057 4.185 4.120 0.014 0.000 0.303 155 V C 1.108 176.677 176.094 -0.874 0.000 1.046 155 V CA 0.714 62.225 62.300 -1.315 0.000 1.126 155 V CB 1.160 32.061 31.823 -1.536 0.000 0.934 155 V HN 0.638 nan 8.190 nan 0.000 0.487 156 D N 4.985 124.856 120.400 -0.881 0.000 2.619 156 D HA 0.108 4.757 4.640 0.014 0.000 0.224 156 D C -0.294 175.712 176.300 -0.490 0.000 1.133 156 D CA -0.376 53.415 54.000 -0.348 0.000 1.017 156 D CB -0.004 40.843 40.800 0.078 0.000 1.077 156 D HN 0.477 nan 8.370 nan 0.000 0.503 157 W N 3.543 124.650 121.300 -0.322 0.000 2.216 157 W HA 0.214 4.881 4.660 0.011 0.000 0.326 157 W C -1.303 174.991 176.519 -0.375 0.000 1.319 157 W CA -1.437 55.688 57.345 -0.367 0.000 1.213 157 W CB 0.177 29.494 29.460 -0.239 0.000 1.171 157 W HN 0.264 nan 8.180 nan 0.000 0.557 158 P HA 0.313 nan 4.420 nan 0.000 0.274 158 P C -1.191 176.069 177.300 -0.068 0.000 1.246 158 P CA -0.253 62.728 63.100 -0.199 0.000 0.795 158 P CB 0.909 32.423 31.700 -0.310 0.000 1.006 159 L N 0.199 121.389 121.223 -0.054 0.000 2.354 159 L HA 0.412 4.761 4.340 0.014 0.000 0.269 159 L C 1.420 178.271 176.870 -0.032 0.000 1.005 159 L CA -0.873 53.943 54.840 -0.039 0.000 0.819 159 L CB 0.758 42.796 42.059 -0.035 0.000 1.311 159 L HN 0.073 nan 8.230 nan 0.000 0.423 160 V N 0.056 119.954 119.914 -0.025 0.000 2.275 160 V HA -0.143 3.985 4.120 0.014 0.000 0.215 160 V C 0.364 176.450 176.094 -0.013 0.000 1.008 160 V CA 1.349 63.641 62.300 -0.014 0.000 1.036 160 V CB -0.192 31.626 31.823 -0.009 0.000 0.663 160 V HN 0.914 nan 8.190 nan 0.000 0.468 161 D N 0.247 120.639 120.400 -0.013 0.000 3.060 161 D HA 0.406 5.054 4.640 0.014 0.000 0.245 161 D C 0.989 177.280 176.300 -0.014 0.000 1.274 161 D CA 0.805 54.798 54.000 -0.011 0.000 0.864 161 D CB -0.285 40.509 40.800 -0.009 0.000 1.073 161 D HN 0.672 nan 8.370 nan 0.000 0.473 162 G N 0.365 109.155 108.800 -0.017 0.000 2.258 162 G HA2 -0.200 3.768 3.960 0.014 0.000 0.274 162 G HA3 -0.200 3.768 3.960 0.014 0.000 0.274 162 G C 0.377 175.264 174.900 -0.022 0.000 1.021 162 G CA 0.224 45.312 45.100 -0.019 0.000 0.798 162 G HN 0.636 nan 8.290 nan 0.000 0.507 163 A N -0.467 122.338 122.820 -0.026 0.000 2.305 163 A HA 0.962 5.291 4.320 0.014 0.000 0.322 163 A C 0.689 178.248 177.584 -0.041 0.000 1.187 163 A CA 0.562 52.581 52.037 -0.030 0.000 0.825 163 A CB 1.138 20.122 19.000 -0.027 0.000 1.164 163 A HN 2.022 nan 8.150 nan 0.000 0.498 164 A N 3.308 126.100 122.820 -0.046 0.000 2.425 164 A HA 0.593 4.921 4.320 0.014 0.000 0.242 164 A C -1.897 175.638 177.584 -0.083 0.000 1.077 164 A CA -0.939 51.060 52.037 -0.063 0.000 0.781 164 A CB -0.664 18.302 19.000 -0.057 0.000 1.020 164 A HN 0.702 nan 8.150 nan 0.000 0.494 165 P HA 0.175 nan 4.420 nan 0.000 0.271 165 P C -0.407 176.814 177.300 -0.132 0.000 1.218 165 P CA -0.122 62.884 63.100 -0.156 0.000 0.780 165 P CB 0.843 32.386 31.700 -0.261 0.000 0.901 166 S N 1.714 117.342 115.700 -0.121 0.000 2.422 166 S HA 0.529 5.007 4.470 0.014 0.000 0.298 166 S C -0.454 174.073 174.600 -0.123 0.000 1.118 166 S CA -0.527 57.614 58.200 -0.098 0.000 1.083 166 S CB -0.707 62.452 63.200 -0.069 0.000 0.971 166 S HN 0.235 nan 8.310 nan 0.000 0.478 167 L N 3.429 124.583 121.223 -0.115 0.000 2.279 167 L HA 0.619 4.968 4.340 0.014 0.000 0.262 167 L C 0.549 177.371 176.870 -0.079 0.000 1.019 167 L CA -0.831 53.937 54.840 -0.121 0.000 0.823 167 L CB 1.791 43.765 42.059 -0.142 0.000 1.358 167 L HN 0.702 nan 8.230 nan 0.000 0.432 168 S N -1.472 114.188 115.700 -0.067 0.000 2.589 168 S HA 0.100 4.578 4.470 0.014 0.000 0.265 168 S C 0.445 175.026 174.600 -0.031 0.000 1.342 168 S CA -0.368 57.809 58.200 -0.038 0.000 1.005 168 S CB 0.663 63.850 63.200 -0.021 0.000 0.909 168 S HN 0.626 nan 8.310 nan 0.000 0.555 169 D N 0.837 121.226 120.400 -0.018 0.000 2.104 169 D HA -0.125 4.524 4.640 0.014 0.000 0.194 169 D C 2.039 178.335 176.300 -0.006 0.000 0.994 169 D CA 1.569 55.561 54.000 -0.013 0.000 0.830 169 D CB -0.322 40.475 40.800 -0.005 0.000 0.959 169 D HN 0.722 nan 8.370 nan 0.000 0.452 170 R N 0.451 120.956 120.500 0.007 0.000 2.092 170 R HA -0.120 4.229 4.340 0.014 0.000 0.231 170 R C 1.307 177.609 176.300 0.003 0.000 1.119 170 R CA 1.356 57.468 56.100 0.019 0.000 0.970 170 R CB 0.082 30.411 30.300 0.049 0.000 0.864 170 R HN 0.016 nan 8.270 nan 0.000 0.440 171 D N 0.377 120.772 120.400 -0.007 0.000 2.144 171 D HA -0.100 4.548 4.640 0.014 0.000 0.200 171 D C 1.671 177.935 176.300 -0.059 0.000 0.978 171 D CA 1.519 55.490 54.000 -0.048 0.000 0.833 171 D CB -0.198 40.566 40.800 -0.060 0.000 0.961 171 D HN 0.391 nan 8.370 nan 0.000 0.470 172 A N 0.501 123.291 122.820 -0.050 0.000 2.015 172 A HA 0.101 4.429 4.320 0.014 0.000 0.219 172 A C 1.994 179.559 177.584 -0.031 0.000 1.163 172 A CA 1.565 53.573 52.037 -0.049 0.000 0.646 172 A CB -0.209 18.764 19.000 -0.046 0.000 0.806 172 A HN 0.199 nan 8.150 nan 0.000 0.448 173 A N -0.821 121.988 122.820 -0.019 0.000 2.460 173 A HA 0.663 4.992 4.320 0.014 0.000 0.258 173 A C 1.010 178.594 177.584 0.001 0.000 1.300 173 A CA 0.439 52.473 52.037 -0.006 0.000 0.913 173 A CB -0.818 18.183 19.000 0.000 0.000 1.031 173 A HN 0.817 nan 8.150 nan 0.000 0.512 174 A N 1.616 124.431 122.820 -0.007 0.000 2.445 174 A HA 0.550 4.879 4.320 0.014 0.000 0.242 174 A C -2.050 175.548 177.584 0.024 0.000 1.075 174 A CA -0.992 51.047 52.037 0.004 0.000 0.777 174 A CB -0.174 18.813 19.000 -0.023 0.000 1.013 174 A HN 0.326 nan 8.150 nan 0.000 0.493 175 P HA 0.224 nan 4.420 nan 0.000 0.274 175 P C -0.082 177.264 177.300 0.077 0.000 1.246 175 P CA -0.312 62.821 63.100 0.054 0.000 0.795 175 P CB 0.600 32.335 31.700 0.059 0.000 1.006 176 S N -0.037 115.708 115.700 0.075 0.000 2.617 176 S HA 0.153 4.631 4.470 0.014 0.000 0.269 176 S C 0.880 175.572 174.600 0.153 0.000 1.292 176 S CA -0.438 57.826 58.200 0.106 0.000 1.010 176 S CB -0.107 63.140 63.200 0.078 0.000 0.944 176 S HN 0.443 nan 8.310 nan 0.000 0.536 177 F N 1.927 121.884 119.950 0.011 0.000 2.134 177 F HA -0.062 4.467 4.527 0.003 0.000 0.299 177 F C 2.100 177.912 175.800 0.021 0.000 1.097 177 F CA 1.642 59.646 58.000 0.006 0.000 1.264 177 F CB -0.136 38.843 39.000 -0.036 0.000 1.001 177 F HN 0.620 nan 8.300 nan 0.000 0.479 178 E N -0.268 119.929 120.200 -0.004 0.000 2.285 178 E HA -0.148 4.211 4.350 0.014 0.000 0.194 178 E C 1.627 178.190 176.600 -0.062 0.000 0.997 178 E CA 0.932 57.275 56.400 -0.095 0.000 0.845 178 E CB -0.349 29.345 29.700 -0.010 0.000 0.782 178 E HN 0.461 nan 8.360 nan 0.000 0.491 179 D N 0.573 120.966 120.400 -0.012 0.000 2.144 179 D HA -0.096 4.553 4.640 0.014 0.000 0.200 179 D C 2.000 178.288 176.300 -0.019 0.000 0.978 179 D CA 0.632 54.629 54.000 -0.005 0.000 0.833 179 D CB 0.148 40.962 40.800 0.023 0.000 0.961 179 D HN 0.011 nan 8.370 nan 0.000 0.470 180 V N 0.296 120.197 119.914 -0.022 0.000 2.535 180 V HA -0.056 4.073 4.120 0.014 0.000 0.246 180 V C 2.469 178.510 176.094 -0.088 0.000 1.045 180 V CA 0.813 63.105 62.300 -0.014 0.000 1.058 180 V CB -0.231 31.645 31.823 0.090 0.000 0.689 180 V HN 0.096 nan 8.190 nan 0.000 0.461 181 R N 0.605 120.978 120.500 -0.211 0.000 2.073 181 R HA -0.170 4.179 4.340 0.014 0.000 0.234 181 R C 2.274 178.500 176.300 -0.123 0.000 1.134 181 R CA 1.820 57.779 56.100 -0.235 0.000 0.952 181 R CB -0.426 29.644 30.300 -0.383 0.000 0.850 181 R HN 0.479 nan 8.270 nan 0.000 0.433 182 A N 0.114 122.876 122.820 -0.097 0.000 2.015 182 A HA -0.125 4.204 4.320 0.014 0.000 0.219 182 A C 2.013 179.571 177.584 -0.043 0.000 1.163 182 A CA 1.721 53.723 52.037 -0.058 0.000 0.646 182 A CB -0.412 18.562 19.000 -0.042 0.000 0.806 182 A HN 0.532 nan 8.150 nan 0.000 0.448 183 S N -1.455 114.220 115.700 -0.042 0.000 2.603 183 S HA 0.340 4.818 4.470 0.014 0.000 0.220 183 S C 1.366 175.947 174.600 -0.032 0.000 0.967 183 S CA 1.210 59.391 58.200 -0.031 0.000 0.920 183 S CB -0.392 62.792 63.200 -0.027 0.000 0.773 183 S HN 1.923 nan 8.310 nan 0.000 0.529 184 G N 0.672 109.450 108.800 -0.037 0.000 2.141 184 G HA2 -0.198 3.771 3.960 0.014 0.000 0.242 184 G HA3 -0.198 3.771 3.960 0.014 0.000 0.242 184 G C 0.432 175.327 174.900 -0.009 0.000 0.982 184 G CA 0.364 45.448 45.100 -0.026 0.000 0.662 184 G HN 0.544 nan 8.290 nan 0.000 0.527 185 L N 0.043 121.258 121.223 -0.013 0.000 2.592 185 L HA 0.384 4.733 4.340 0.014 0.000 0.227 185 L C 1.471 178.438 176.870 0.162 0.000 1.127 185 L CA -0.028 54.819 54.840 0.013 0.000 0.884 185 L CB 0.003 41.955 42.059 -0.179 0.000 1.065 185 L HN 0.221 nan 8.230 nan 0.000 0.457 186 L N 0.507 121.765 121.223 0.059 0.000 2.395 186 L HA 0.277 4.626 4.340 0.014 0.000 0.269 186 L C -1.965 174.930 176.870 0.041 0.000 1.133 186 L CA -1.957 52.874 54.840 -0.014 0.000 0.812 186 L CB 0.326 42.353 42.059 -0.053 0.000 1.125 186 L HN -0.187 nan 8.230 nan 0.000 0.452 187 P HA 0.140 nan 4.420 nan 0.000 0.269 187 P C -1.128 176.212 177.300 0.067 0.000 1.215 187 P CA -0.243 62.904 63.100 0.078 0.000 0.780 187 P CB 0.456 32.216 31.700 0.101 0.000 0.898 188 R N 1.399 121.938 120.500 0.065 0.000 2.349 188 R HA 0.167 4.516 4.340 0.014 0.000 0.299 188 R C 1.209 177.602 176.300 0.154 0.000 1.027 188 R CA -0.669 55.476 56.100 0.075 0.000 0.958 188 R CB 0.849 31.171 30.300 0.037 0.000 1.047 188 R HN 0.701 nan 8.270 nan 0.000 0.468 189 W N 3.813 125.106 121.300 -0.012 0.000 2.302 189 W HA -0.281 4.388 4.660 0.014 0.000 0.320 189 W C 0.805 177.345 176.519 0.034 0.000 1.241 189 W CA 1.578 58.934 57.345 0.019 0.000 1.264 189 W CB 0.179 29.640 29.460 0.001 0.000 1.154 189 W HN 0.596 nan 8.180 nan 0.000 0.483 190 E N 0.312 120.467 120.200 -0.075 0.000 2.118 190 E HA -0.299 4.060 4.350 0.014 0.000 0.195 190 E C 2.112 178.620 176.600 -0.154 0.000 0.992 190 E CA 2.371 58.651 56.400 -0.200 0.000 0.804 190 E CB -0.831 28.836 29.700 -0.055 0.000 0.741 190 E HN 0.727 nan 8.360 nan 0.000 0.458 191 Q N 0.198 119.964 119.800 -0.057 0.000 2.331 191 Q HA -0.027 4.322 4.340 0.014 0.000 0.203 191 Q C 1.881 177.892 176.000 0.017 0.000 0.944 191 Q CA 1.560 57.356 55.803 -0.011 0.000 0.892 191 Q CB -0.417 28.328 28.738 0.013 0.000 0.983 191 Q HN 0.237 nan 8.270 nan 0.000 0.482 192 T N -0.953 113.599 114.554 -0.003 0.000 2.812 192 T HA -0.094 4.265 4.350 0.014 0.000 0.264 192 T C 1.940 176.653 174.700 0.022 0.000 1.042 192 T CA 0.885 63.016 62.100 0.052 0.000 1.140 192 T CB -0.144 68.780 68.868 0.092 0.000 0.870 192 T HN 0.146 nan 8.240 nan 0.000 0.445 193 Q N 0.840 120.528 119.800 -0.187 0.000 2.167 193 Q HA 0.013 4.361 4.340 0.014 0.000 0.202 193 Q C 2.471 178.408 176.000 -0.106 0.000 0.970 193 Q CA 1.121 56.776 55.803 -0.247 0.000 0.855 193 Q CB -0.356 28.028 28.738 -0.591 0.000 0.911 193 Q HN 0.621 nan 8.270 nan 0.000 0.438 194 R N -0.305 120.155 120.500 -0.068 0.000 2.090 194 R HA -0.094 4.255 4.340 0.014 0.000 0.228 194 R C 2.045 178.368 176.300 0.038 0.000 1.110 194 R CA 0.723 56.812 56.100 -0.018 0.000 0.973 194 R CB -0.219 30.077 30.300 -0.006 0.000 0.869 194 R HN 0.161 nan 8.270 nan 0.000 0.440 195 F N 1.003 120.922 119.950 -0.051 0.000 2.234 195 F HA -0.019 4.571 4.527 0.105 0.000 0.299 195 F C 1.783 177.554 175.800 -0.048 0.000 1.087 195 F CA 1.209 59.189 58.000 -0.034 0.000 1.340 195 F CB 0.101 39.097 39.000 -0.007 0.000 1.031 195 F HN -0.038 nan 8.300 nan 0.000 0.500 196 I N -0.523 120.092 120.570 0.074 0.000 2.876 196 I HA -0.067 4.112 4.170 0.014 0.000 0.264 196 I C 2.501 178.579 176.117 -0.064 0.000 1.204 196 I CA 0.890 62.187 61.300 -0.005 0.000 1.485 196 I CB -1.020 37.064 38.000 0.140 0.000 1.103 196 I HN 0.224 nan 8.210 nan 0.000 0.446 197 G N 0.669 109.433 108.800 -0.059 0.000 2.509 197 G HA2 -0.189 3.780 3.960 0.014 0.000 0.218 197 G HA3 -0.189 3.780 3.960 0.014 0.000 0.218 197 G C 0.753 175.602 174.900 -0.084 0.000 1.124 197 G CA -0.079 44.987 45.100 -0.057 0.000 0.776 197 G HN 0.425 nan 8.290 nan 0.000 0.547 198 E N -0.327 119.782 120.200 -0.151 0.000 2.408 198 E HA 0.453 4.812 4.350 0.014 0.000 0.259 198 E C 0.073 176.572 176.600 -0.169 0.000 1.110 198 E CA 0.105 56.393 56.400 -0.186 0.000 0.929 198 E CB 0.328 29.843 29.700 -0.308 0.000 0.971 198 E HN 0.162 nan 8.360 nan 0.000 0.438 199 M N 0.000 119.519 119.600 -0.136 0.000 2.572 199 M HA 0.000 4.489 4.480 0.014 0.000 0.227 199 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 199 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 199 M HN 0.000 nan 8.290 nan 0.000 0.411