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 2x1g_1_B DATA FIRST_RESID 3 DATA SEQUENCE TEDFYLRYYV GHKGKFGHEF LEFEFRPDGK LRYANNSNYX XXTMIRKEAF DATA SEQUENCE VHQSVMEELK RIIIDSEIMQ EDDLPWPPPD RVGRQELEIV IGDEHISFTT DATA SEQUENCE SKTXXLVDVN RSKDPEGLRC FYYLVQDLKC LVFSLIGLHF KIKPI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.729 174.700 0.048 0.000 1.109 3 T CA 0.000 62.121 62.100 0.034 0.000 1.349 3 T CB 0.000 68.890 68.868 0.036 0.000 0.612 4 E N 0.230 120.462 120.200 0.053 0.000 2.465 4 E HA 0.513 4.866 4.350 0.005 0.000 0.195 4 E C 0.592 177.254 176.600 0.102 0.000 1.028 4 E CA 0.784 57.230 56.400 0.076 0.000 0.899 4 E CB -0.608 29.128 29.700 0.062 0.000 1.032 4 E HN 1.234 nan 8.360 nan 0.000 0.468 5 D N 0.504 120.960 120.400 0.095 0.000 2.508 5 D HA 0.493 5.136 4.640 0.005 0.000 0.224 5 D C -0.564 175.843 176.300 0.179 0.000 1.171 5 D CA -0.426 53.632 54.000 0.096 0.000 1.006 5 D CB -0.633 40.199 40.800 0.054 0.000 1.073 5 D HN 0.369 nan 8.370 nan 0.000 0.513 6 F N 2.177 122.163 119.950 0.059 0.000 2.520 6 F HA 0.683 5.212 4.527 0.004 0.000 0.322 6 F C -1.518 174.389 175.800 0.178 0.000 1.103 6 F CA -1.956 56.093 58.000 0.082 0.000 0.926 6 F CB 2.013 41.048 39.000 0.059 0.000 1.154 6 F HN 0.302 nan 8.300 nan 0.000 0.453 7 Y N 7.353 127.102 120.300 -0.919 0.000 2.376 7 Y HA 0.580 5.133 4.550 0.005 0.000 0.321 7 Y C -2.613 172.904 175.900 -0.639 0.000 1.189 7 Y CA -1.354 56.308 58.100 -0.731 0.000 1.069 7 Y CB 1.059 39.301 38.460 -0.363 0.000 1.292 7 Y HN 0.782 nan 8.280 nan 0.000 0.430 8 L N 6.543 127.206 121.223 -0.933 0.000 2.388 8 L HA 0.841 5.184 4.340 0.005 0.000 0.264 8 L C -1.444 175.153 176.870 -0.455 0.000 0.998 8 L CA -0.706 53.799 54.840 -0.559 0.000 0.817 8 L CB 2.089 43.996 42.059 -0.252 0.000 1.338 8 L HN 0.825 nan 8.230 nan 0.000 0.414 9 R N 2.691 123.028 120.500 -0.270 0.000 2.663 9 R HA 0.544 4.887 4.340 0.005 0.000 0.267 9 R C -2.329 173.976 176.300 0.007 0.000 1.038 9 R CA -0.602 55.417 56.100 -0.135 0.000 0.886 9 R CB 1.691 31.851 30.300 -0.233 0.000 1.249 9 R HN 0.649 nan 8.270 nan 0.000 0.463 10 Y N 2.226 122.362 120.300 -0.273 0.000 2.581 10 Y HA 0.579 5.131 4.550 0.004 0.000 0.337 10 Y C -2.121 173.713 175.900 -0.111 0.000 1.108 10 Y CA -0.783 57.142 58.100 -0.292 0.000 1.033 10 Y CB 1.999 40.021 38.460 -0.729 0.000 1.318 10 Y HN 0.608 nan 8.280 nan 0.000 0.459 11 Y N 3.750 123.544 120.300 -0.842 0.000 2.424 11 Y HA 0.676 5.229 4.550 0.005 0.000 0.323 11 Y C -2.412 173.158 175.900 -0.550 0.000 1.174 11 Y CA -1.380 56.421 58.100 -0.497 0.000 1.060 11 Y CB 1.343 39.702 38.460 -0.169 0.000 1.314 11 Y HN 0.473 nan 8.280 nan 0.000 0.439 12 V N 5.609 125.046 119.914 -0.794 0.000 2.610 12 V HA 0.832 4.955 4.120 0.005 0.000 0.288 12 V C -0.276 175.643 176.094 -0.292 0.000 1.055 12 V CA 0.047 61.944 62.300 -0.671 0.000 0.902 12 V CB 1.326 32.965 31.823 -0.307 0.000 1.030 12 V HN 1.220 nan 8.190 nan 0.000 0.448 13 G N 2.129 110.730 108.800 -0.331 0.000 2.677 13 G HA2 0.622 4.585 3.960 0.005 0.000 0.291 13 G HA3 0.622 4.585 3.960 0.005 0.000 0.291 13 G C -2.111 172.944 174.900 0.258 0.000 1.435 13 G CA -0.731 44.487 45.100 0.197 0.000 0.826 13 G HN 0.897 nan 8.290 nan 0.000 0.491 14 H N -0.079 119.134 119.070 0.239 0.000 2.547 14 H HA 0.576 5.135 4.556 0.005 0.000 0.342 14 H C -0.460 175.014 175.328 0.243 0.000 1.048 14 H CA -0.701 55.451 56.048 0.174 0.000 1.204 14 H CB 1.594 31.415 29.762 0.098 0.000 1.493 14 H HN 0.239 nan 8.280 nan 0.000 0.511 15 K N 4.586 124.800 120.400 -0.309 0.000 2.265 15 K HA 0.277 4.600 4.320 0.005 0.000 0.242 15 K C 0.323 176.612 176.600 -0.518 0.000 1.137 15 K CA -0.225 55.861 56.287 -0.335 0.000 1.082 15 K CB 0.644 33.021 32.500 -0.205 0.000 1.731 15 K HN 0.820 nan 8.250 nan 0.000 0.392 16 G N 0.715 108.971 108.800 -0.907 0.000 2.535 16 G HA2 0.021 3.984 3.960 0.005 0.000 0.282 16 G HA3 0.021 3.984 3.960 0.005 0.000 0.282 16 G C 0.680 175.619 174.900 0.065 0.000 1.350 16 G CA -0.437 44.525 45.100 -0.229 0.000 1.039 16 G HN 0.261 nan 8.290 nan 0.000 0.509 17 K N -0.815 119.736 120.400 0.252 0.000 2.288 17 K HA 0.032 4.355 4.320 0.005 0.000 0.201 17 K C 1.666 178.380 176.600 0.189 0.000 1.048 17 K CA 0.591 56.997 56.287 0.199 0.000 0.956 17 K CB -0.186 32.436 32.500 0.204 0.000 0.746 17 K HN 0.406 nan 8.250 nan 0.000 0.461 18 F N 0.572 120.543 119.950 0.036 0.000 2.773 18 F HA 0.202 4.732 4.527 0.004 0.000 0.304 18 F C 1.304 177.123 175.800 0.032 0.000 1.129 18 F CA 0.192 58.215 58.000 0.039 0.000 1.378 18 F CB -0.159 38.877 39.000 0.061 0.000 1.095 18 F HN 0.073 nan 8.300 nan 0.000 0.565 19 G N -0.380 108.524 108.800 0.174 0.000 2.408 19 G HA2 -0.069 3.894 3.960 0.005 0.000 0.682 19 G HA3 -0.069 3.894 3.960 0.005 0.000 0.682 19 G C -1.538 173.440 174.900 0.129 0.000 1.303 19 G CA -1.126 44.051 45.100 0.128 0.000 0.966 19 G HN 0.261 nan 8.290 nan 0.000 0.560 20 H N 1.212 120.303 119.070 0.036 0.000 2.680 20 H HA 0.606 5.166 4.556 0.006 0.000 0.260 20 H C 0.378 175.838 175.328 0.219 0.000 1.328 20 H CA -0.088 55.986 56.048 0.043 0.000 1.269 20 H CB 0.062 29.806 29.762 -0.030 0.000 1.446 20 H HN 0.553 nan 8.280 nan 0.000 0.527 21 E N 3.727 124.022 120.200 0.158 0.000 2.383 21 E HA 0.361 4.714 4.350 0.005 0.000 0.264 21 E C -0.743 175.968 176.600 0.185 0.000 1.050 21 E CA -0.048 56.429 56.400 0.128 0.000 0.896 21 E CB 0.785 30.566 29.700 0.136 0.000 0.982 21 E HN 0.595 nan 8.360 nan 0.000 0.424 22 F N 0.922 120.785 119.950 -0.146 0.000 2.878 22 F HA 0.455 4.986 4.527 0.006 0.000 0.322 22 F C -2.476 173.338 175.800 0.023 0.000 1.154 22 F CA -1.352 56.613 58.000 -0.058 0.000 0.896 22 F CB 0.725 39.647 39.000 -0.129 0.000 1.313 22 F HN 0.262 nan 8.300 nan 0.000 0.451 23 L N 2.066 123.365 121.223 0.126 0.000 2.555 23 L HA 0.827 5.170 4.340 0.005 0.000 0.264 23 L C -1.221 175.863 176.870 0.356 0.000 0.972 23 L CA 0.184 55.109 54.840 0.141 0.000 0.876 23 L CB 1.261 43.509 42.059 0.315 0.000 1.216 23 L HN 1.221 nan 8.230 nan 0.000 0.415 24 E N 4.888 125.317 120.200 0.382 0.000 2.302 24 E HA 0.606 4.959 4.350 0.005 0.000 0.263 24 E C -1.690 175.105 176.600 0.324 0.000 0.897 24 E CA -0.341 56.252 56.400 0.323 0.000 0.809 24 E CB 1.099 31.055 29.700 0.427 0.000 1.270 24 E HN 0.623 nan 8.360 nan 0.000 0.410 25 F N -0.643 119.572 119.950 0.441 0.000 2.598 25 F HA 0.892 5.422 4.527 0.005 0.000 0.327 25 F C -0.033 175.921 175.800 0.256 0.000 1.057 25 F CA -1.619 56.608 58.000 0.378 0.000 0.957 25 F CB 1.995 41.276 39.000 0.467 0.000 1.278 25 F HN 0.445 nan 8.300 nan 0.000 0.484 26 E N 1.170 121.602 120.200 0.388 0.000 2.321 26 E HA 0.391 4.744 4.350 0.005 0.000 0.278 26 E C -2.336 174.326 176.600 0.104 0.000 0.902 26 E CA -0.701 55.836 56.400 0.228 0.000 0.758 26 E CB 1.878 31.645 29.700 0.111 0.000 1.213 26 E HN 0.617 nan 8.360 nan 0.000 0.426 27 F N 3.244 123.220 119.950 0.043 0.000 2.334 27 F HA 0.428 4.959 4.527 0.007 0.000 0.367 27 F C 0.844 176.652 175.800 0.014 0.000 1.115 27 F CA -0.519 57.501 58.000 0.033 0.000 1.116 27 F CB 1.019 40.051 39.000 0.054 0.000 1.230 27 F HN 0.198 nan 8.300 nan 0.000 0.484 28 R N 4.159 124.765 120.500 0.176 0.000 2.582 28 R HA 0.181 4.524 4.340 0.005 0.000 0.271 28 R C -1.550 174.874 176.300 0.207 0.000 1.078 28 R CA -1.410 54.812 56.100 0.204 0.000 1.127 28 R CB 0.446 30.803 30.300 0.096 0.000 1.038 28 R HN 0.288 nan 8.270 nan 0.000 0.500 29 P HA -0.205 nan 4.420 nan 0.000 0.216 29 P C 0.114 177.532 177.300 0.197 0.000 1.150 29 P CA 1.518 64.722 63.100 0.174 0.000 0.843 29 P CB 0.074 31.823 31.700 0.081 0.000 0.787 30 D N -2.444 118.066 120.400 0.183 0.000 2.352 30 D HA 0.132 4.775 4.640 0.005 0.000 0.232 30 D C 1.151 177.629 176.300 0.297 0.000 1.055 30 D CA 0.587 54.724 54.000 0.227 0.000 0.891 30 D CB -1.006 39.956 40.800 0.270 0.000 0.897 30 D HN 0.181 nan 8.370 nan 0.000 0.529 31 G N 0.290 109.242 108.800 0.254 0.000 2.137 31 G HA2 -0.327 3.637 3.960 0.005 0.000 0.237 31 G HA3 -0.327 3.637 3.960 0.005 0.000 0.237 31 G C 0.024 174.967 174.900 0.072 0.000 1.002 31 G CA -0.022 45.229 45.100 0.252 0.000 0.702 31 G HN 0.547 nan 8.290 nan 0.000 0.515 32 K N 0.090 120.392 120.400 -0.163 0.000 2.248 32 K HA 0.590 4.913 4.320 0.005 0.000 0.281 32 K C -0.194 176.176 176.600 -0.383 0.000 1.054 32 K CA -1.001 54.878 56.287 -0.681 0.000 0.903 32 K CB 0.561 32.599 32.500 -0.769 0.000 1.077 32 K HN 0.228 nan 8.250 nan 0.000 0.474 33 L N 6.489 127.457 121.223 -0.425 0.000 2.360 33 L HA 0.302 4.645 4.340 0.005 0.000 0.265 33 L C -0.491 176.241 176.870 -0.230 0.000 1.066 33 L CA -0.375 54.182 54.840 -0.472 0.000 0.929 33 L CB 0.221 41.898 42.059 -0.637 0.000 1.306 33 L HN 0.544 nan 8.230 nan 0.000 0.434 34 R N 2.492 122.919 120.500 -0.123 0.000 2.441 34 R HA 0.499 4.842 4.340 0.005 0.000 0.284 34 R C -1.427 174.974 176.300 0.167 0.000 1.070 34 R CA -0.434 55.675 56.100 0.014 0.000 1.047 34 R CB 0.799 31.108 30.300 0.015 0.000 1.016 34 R HN 0.511 nan 8.270 nan 0.000 0.477 35 Y N 1.655 121.988 120.300 0.055 0.000 2.421 35 Y HA 0.647 5.199 4.550 0.003 0.000 0.339 35 Y C -1.796 174.164 175.900 0.100 0.000 0.996 35 Y CA -0.951 57.237 58.100 0.148 0.000 1.046 35 Y CB 2.037 40.580 38.460 0.140 0.000 1.226 35 Y HN 1.025 nan 8.280 nan 0.000 0.445 36 A N 4.877 127.481 122.820 -0.361 0.000 2.475 36 A HA 0.753 5.076 4.320 0.005 0.000 0.301 36 A C -1.813 175.369 177.584 -0.670 0.000 1.059 36 A CA -0.707 51.066 52.037 -0.439 0.000 0.710 36 A CB 1.586 20.581 19.000 -0.009 0.000 1.288 36 A HN 0.801 nan 8.150 nan 0.000 0.408 37 N N 0.282 118.498 118.700 -0.807 0.000 2.777 37 N HA 0.410 5.153 4.740 0.005 0.000 0.260 37 N C -1.200 173.838 175.510 -0.786 0.000 1.113 37 N CA 0.441 52.931 53.050 -0.935 0.000 0.996 37 N CB 0.937 39.098 38.487 -0.544 0.000 1.584 37 N HN 1.041 nan 8.380 nan 0.000 0.573 38 N N 1.095 119.164 118.700 -1.051 0.000 2.469 38 N HA 0.686 5.429 4.740 0.005 0.000 0.253 38 N C -0.278 175.079 175.510 -0.255 0.000 0.970 38 N CA 0.039 52.830 53.050 -0.433 0.000 0.940 38 N CB 1.088 39.507 38.487 -0.113 0.000 1.128 38 N HN 0.912 nan 8.380 nan 0.000 0.503 39 S N -0.392 115.215 115.700 -0.156 0.000 2.537 39 S HA 0.771 5.244 4.470 0.005 0.000 0.301 39 S C 0.437 175.021 174.600 -0.026 0.000 1.092 39 S CA -0.275 57.878 58.200 -0.078 0.000 1.048 39 S CB 0.354 63.508 63.200 -0.075 0.000 1.053 39 S HN 1.366 nan 8.310 nan 0.000 0.501 40 N N 0.378 119.082 118.700 0.006 0.000 2.776 40 N HA 0.591 5.334 4.740 0.005 0.000 0.245 40 N C 0.011 175.537 175.510 0.025 0.000 1.121 40 N CA -0.367 52.702 53.050 0.031 0.000 0.852 40 N CB -0.524 38.003 38.487 0.067 0.000 1.142 40 N HN 1.176 nan 8.380 nan 0.000 0.514 46 M N 4.554 124.118 119.600 -0.060 0.000 2.067 46 M HA 0.572 5.055 4.480 0.005 0.000 0.286 46 M C -1.450 174.780 176.300 -0.117 0.000 0.922 46 M CA -0.655 54.594 55.300 -0.084 0.000 0.937 46 M CB 0.653 33.245 32.600 -0.014 0.000 1.550 46 M HN 0.568 nan 8.290 nan 0.000 0.433 47 I N 5.445 125.902 120.570 -0.187 0.000 2.269 47 I HA 0.285 4.458 4.170 0.005 0.000 0.293 47 I C 0.223 176.189 176.117 -0.252 0.000 1.106 47 I CA -0.528 60.653 61.300 -0.199 0.000 1.248 47 I CB 0.106 37.991 38.000 -0.192 0.000 1.444 47 I HN 0.541 nan 8.210 nan 0.000 0.497 48 R N 5.940 126.330 120.500 -0.183 0.000 2.490 48 R HA 0.530 4.873 4.340 0.005 0.000 0.278 48 R C -0.438 175.740 176.300 -0.204 0.000 1.069 48 R CA -0.498 55.504 56.100 -0.163 0.000 1.080 48 R CB 1.299 31.540 30.300 -0.099 0.000 1.030 48 R HN 0.402 nan 8.270 nan 0.000 0.491 49 K N 2.059 122.371 120.400 -0.148 0.000 2.562 49 K HA 0.386 4.709 4.320 0.005 0.000 0.267 49 K C -1.019 175.586 176.600 0.009 0.000 0.938 49 K CA -0.615 55.570 56.287 -0.170 0.000 0.840 49 K CB 2.614 35.071 32.500 -0.071 0.000 1.390 49 K HN 0.597 nan 8.250 nan 0.000 0.428 50 E N 0.343 120.581 120.200 0.063 0.000 2.372 50 E HA 0.787 5.140 4.350 0.005 0.000 0.279 50 E C -1.609 175.108 176.600 0.195 0.000 0.946 50 E CA -1.030 55.419 56.400 0.081 0.000 0.769 50 E CB 2.534 32.248 29.700 0.023 0.000 1.230 50 E HN 0.659 nan 8.360 nan 0.000 0.442 51 A N 1.411 124.256 122.820 0.041 0.000 2.581 51 A HA 0.539 4.862 4.320 0.005 0.000 0.294 51 A C -2.063 175.450 177.584 -0.118 0.000 1.035 51 A CA -0.854 51.255 52.037 0.119 0.000 0.684 51 A CB 0.562 19.699 19.000 0.227 0.000 1.282 51 A HN 0.411 nan 8.150 nan 0.000 0.417 52 F N 1.778 121.771 119.950 0.072 0.000 2.350 52 F HA 0.449 4.978 4.527 0.003 0.000 0.365 52 F C 0.995 176.817 175.800 0.036 0.000 1.122 52 F CA -0.187 57.845 58.000 0.053 0.000 1.139 52 F CB 1.465 40.503 39.000 0.064 0.000 1.220 52 F HN 0.576 nan 8.300 nan 0.000 0.499 53 V N 1.504 121.496 119.914 0.131 0.000 2.881 53 V HA 0.259 4.382 4.120 0.005 0.000 0.303 53 V C 0.528 176.739 176.094 0.195 0.000 1.070 53 V CA -0.687 61.693 62.300 0.134 0.000 1.074 53 V CB 0.849 32.773 31.823 0.169 0.000 1.012 53 V HN 0.735 nan 8.190 nan 0.000 0.482 54 H N 1.944 121.065 119.070 0.086 0.000 2.679 54 H HA 0.124 4.683 4.556 0.004 0.000 0.369 54 H C 1.132 176.505 175.328 0.074 0.000 1.178 54 H CA 0.761 56.855 56.048 0.077 0.000 1.419 54 H CB 1.567 31.353 29.762 0.040 0.000 1.458 54 H HN 1.003 nan 8.280 nan 0.000 0.605 55 Q N 2.306 121.831 119.800 -0.458 0.000 2.065 55 Q HA -0.282 4.062 4.340 0.005 0.000 0.213 55 Q C 2.269 178.318 176.000 0.081 0.000 1.012 55 Q CA 3.501 59.201 55.803 -0.173 0.000 0.876 55 Q CB -0.602 27.961 28.738 -0.292 0.000 0.954 55 Q HN 0.799 nan 8.270 nan 0.000 0.413 56 S N -1.282 114.623 115.700 0.342 0.000 2.392 56 S HA -0.202 4.271 4.470 0.005 0.000 0.232 56 S C 1.982 176.621 174.600 0.065 0.000 1.041 56 S CA 1.617 59.918 58.200 0.169 0.000 1.026 56 S CB -1.023 62.258 63.200 0.136 0.000 0.845 56 S HN 0.263 nan 8.310 nan 0.000 0.465 57 V N 2.010 121.989 119.914 0.108 0.000 2.407 57 V HA -0.130 3.993 4.120 0.005 0.000 0.248 57 V C 2.708 178.792 176.094 -0.017 0.000 1.055 57 V CA 1.826 64.160 62.300 0.057 0.000 1.049 57 V CB -0.791 31.116 31.823 0.140 0.000 0.662 57 V HN 0.480 nan 8.190 nan 0.000 0.455 58 M N -0.694 118.905 119.600 -0.000 0.000 2.159 58 M HA -0.123 4.360 4.480 0.005 0.000 0.263 58 M C 2.279 178.335 176.300 -0.406 0.000 1.063 58 M CA 1.532 56.739 55.300 -0.155 0.000 1.110 58 M CB -0.991 31.579 32.600 -0.049 0.000 1.374 58 M HN 0.379 nan 8.290 nan 0.000 0.411 59 E N 0.271 120.331 120.200 -0.234 0.000 2.051 59 E HA -0.169 4.185 4.350 0.005 0.000 0.192 59 E C 1.974 178.443 176.600 -0.218 0.000 0.991 59 E CA 0.991 57.256 56.400 -0.225 0.000 0.799 59 E CB -0.253 29.380 29.700 -0.112 0.000 0.748 59 E HN 0.442 nan 8.360 nan 0.000 0.449 60 E N 0.530 120.629 120.200 -0.169 0.000 2.077 60 E HA -0.140 4.213 4.350 0.005 0.000 0.193 60 E C 2.518 179.000 176.600 -0.197 0.000 0.989 60 E CA 1.047 57.355 56.400 -0.152 0.000 0.800 60 E CB -0.660 28.971 29.700 -0.115 0.000 0.746 60 E HN 0.292 nan 8.360 nan 0.000 0.452 61 L N 1.292 122.357 121.223 -0.264 0.000 2.043 61 L HA -0.208 4.135 4.340 0.005 0.000 0.212 61 L C 2.469 179.205 176.870 -0.224 0.000 1.075 61 L CA 2.639 57.309 54.840 -0.284 0.000 0.752 61 L CB -1.469 40.360 42.059 -0.383 0.000 0.891 61 L HN 0.115 nan 8.230 nan 0.000 0.432 62 K N -1.088 119.099 120.400 -0.356 0.000 2.002 62 K HA -0.181 4.142 4.320 0.005 0.000 0.209 62 K C 2.445 178.958 176.600 -0.145 0.000 1.048 62 K CA 1.554 57.673 56.287 -0.280 0.000 0.930 62 K CB -0.290 31.954 32.500 -0.427 0.000 0.714 62 K HN 0.599 nan 8.250 nan 0.000 0.438 63 R N 1.361 121.773 120.500 -0.147 0.000 2.094 63 R HA -0.178 4.165 4.340 0.005 0.000 0.239 63 R C 2.205 178.459 176.300 -0.078 0.000 1.137 63 R CA 1.801 57.843 56.100 -0.097 0.000 0.943 63 R CB -0.421 29.823 30.300 -0.094 0.000 0.850 63 R HN 0.158 nan 8.270 nan 0.000 0.433 64 I N 0.303 120.817 120.570 -0.093 0.000 2.194 64 I HA -0.322 3.851 4.170 0.005 0.000 0.246 64 I C 2.487 178.572 176.117 -0.052 0.000 1.093 64 I CA 1.201 62.451 61.300 -0.083 0.000 1.355 64 I CB -0.280 37.654 38.000 -0.109 0.000 1.046 64 I HN 0.120 nan 8.210 nan 0.000 0.413 65 I N 0.785 121.331 120.570 -0.040 0.000 2.252 65 I HA -0.199 3.974 4.170 0.005 0.000 0.245 65 I C 2.357 178.484 176.117 0.018 0.000 1.102 65 I CA 1.232 62.535 61.300 0.004 0.000 1.385 65 I CB -0.856 37.165 38.000 0.035 0.000 1.064 65 I HN 0.221 nan 8.210 nan 0.000 0.414 66 I N 0.281 120.852 120.570 0.001 0.000 2.394 66 I HA -0.219 3.954 4.170 0.005 0.000 0.251 66 I C 1.989 178.112 176.117 0.011 0.000 1.136 66 I CA 1.582 62.888 61.300 0.010 0.000 1.425 66 I CB -0.627 37.369 38.000 -0.006 0.000 1.079 66 I HN 0.258 nan 8.210 nan 0.000 0.425 67 D N 0.176 120.574 120.400 -0.003 0.000 2.249 67 D HA -0.099 4.544 4.640 0.005 0.000 0.205 67 D C 2.242 178.550 176.300 0.013 0.000 0.962 67 D CA 1.111 55.110 54.000 -0.002 0.000 0.860 67 D CB 0.070 40.857 40.800 -0.021 0.000 0.955 67 D HN 0.264 nan 8.370 nan 0.000 0.505 68 S N 0.021 115.734 115.700 0.021 0.000 2.603 68 S HA -0.030 4.443 4.470 0.005 0.000 0.220 68 S C 0.635 175.285 174.600 0.082 0.000 0.967 68 S CA -0.025 58.203 58.200 0.046 0.000 0.920 68 S CB -0.324 62.903 63.200 0.044 0.000 0.773 68 S HN 0.203 nan 8.310 nan 0.000 0.529 69 E N 0.086 120.331 120.200 0.074 0.000 2.450 69 E HA -0.229 4.124 4.350 0.005 0.000 0.244 69 E C 0.398 177.082 176.600 0.139 0.000 1.226 69 E CA 0.698 57.153 56.400 0.091 0.000 0.720 69 E CB -1.790 27.958 29.700 0.081 0.000 1.254 69 E HN 0.780 nan 8.360 nan 0.000 0.399 70 I N -0.189 120.476 120.570 0.159 0.000 3.680 70 I HA -0.100 4.073 4.170 0.005 0.000 0.306 70 I C 1.275 177.530 176.117 0.229 0.000 1.260 70 I CA 0.245 61.693 61.300 0.247 0.000 1.201 70 I CB 0.107 38.262 38.000 0.257 0.000 1.009 70 I HN 0.206 nan 8.210 nan 0.000 0.467 71 M N -0.496 119.200 119.600 0.160 0.000 2.465 71 M HA 0.078 4.561 4.480 0.005 0.000 0.249 71 M C 1.635 178.024 176.300 0.148 0.000 1.130 71 M CA 0.534 55.913 55.300 0.132 0.000 1.067 71 M CB -0.090 32.566 32.600 0.093 0.000 1.394 71 M HN 0.297 nan 8.290 nan 0.000 0.483 72 Q N 0.305 120.193 119.800 0.148 0.000 2.165 72 Q HA 0.126 4.469 4.340 0.005 0.000 0.197 72 Q C 0.651 176.715 176.000 0.106 0.000 0.952 72 Q CA 0.469 56.338 55.803 0.109 0.000 0.848 72 Q CB -0.163 28.629 28.738 0.090 0.000 0.931 72 Q HN 0.380 nan 8.270 nan 0.000 0.470 73 E N 1.743 122.040 120.200 0.160 0.000 2.461 73 E HA 0.222 4.575 4.350 0.005 0.000 0.263 73 E C -0.338 176.141 176.600 -0.201 0.000 1.143 73 E CA 0.868 57.311 56.400 0.071 0.000 0.994 73 E CB 0.148 30.027 29.700 0.299 0.000 0.973 73 E HN 0.397 nan 8.360 nan 0.000 0.457 74 D N -0.196 119.760 120.400 -0.740 0.000 2.753 74 D HA 0.246 4.889 4.640 0.005 0.000 0.224 74 D C -0.002 175.081 176.300 -2.028 0.000 1.213 74 D CA -0.221 53.068 54.000 -1.185 0.000 0.833 74 D CB 0.846 41.292 40.800 -0.590 0.000 1.607 74 D HN 0.410 nan 8.370 nan 0.000 0.463 75 D N -0.453 118.738 120.400 -2.015 0.000 2.328 75 D HA 0.248 4.891 4.640 0.005 0.000 0.226 75 D C 2.345 178.178 176.300 -0.778 0.000 1.066 75 D CA 0.899 53.890 54.000 -1.682 0.000 0.861 75 D CB -0.100 40.151 40.800 -0.917 0.000 0.912 75 D HN 0.710 nan 8.370 nan 0.000 0.521 76 L N 1.246 122.075 121.223 -0.656 0.000 1.997 76 L HA -0.044 4.299 4.340 0.005 0.000 0.216 76 L C 0.818 177.575 176.870 -0.188 0.000 1.074 76 L CA 2.275 56.918 54.840 -0.328 0.000 0.763 76 L CB -2.892 39.006 42.059 -0.269 0.000 0.890 76 L HN 0.340 nan 8.230 nan 0.000 0.434 77 P HA -0.025 nan 4.420 nan 0.000 0.239 77 P C 0.107 177.516 177.300 0.180 0.000 1.188 77 P CA -0.033 63.083 63.100 0.027 0.000 0.794 77 P CB -0.144 31.595 31.700 0.066 0.000 0.937 78 W N 2.333 123.563 121.300 -0.117 0.000 2.160 78 W HA 0.153 4.816 4.660 0.005 0.000 0.352 78 W C -2.076 174.401 176.519 -0.071 0.000 1.288 78 W CA -1.961 55.322 57.345 -0.103 0.000 1.279 78 W CB -1.692 27.666 29.460 -0.169 0.000 1.181 78 W HN -0.024 nan 8.180 nan 0.000 0.593 79 P HA 0.072 nan 4.420 nan 0.000 0.276 79 P C -2.024 175.333 177.300 0.093 0.000 1.264 79 P CA -0.656 62.494 63.100 0.083 0.000 0.769 79 P CB 0.306 32.024 31.700 0.031 0.000 0.840 80 P HA 0.197 nan 4.420 nan 0.000 0.275 80 P C -2.625 174.709 177.300 0.057 0.000 1.270 80 P CA -1.781 61.356 63.100 0.062 0.000 0.791 80 P CB -0.596 31.127 31.700 0.039 0.000 1.089 81 P HA 0.112 nan 4.420 nan 0.000 0.268 81 P C -0.689 176.635 177.300 0.041 0.000 1.205 81 P CA 0.631 63.762 63.100 0.051 0.000 0.771 81 P CB 0.109 31.843 31.700 0.056 0.000 0.858 82 D N 0.151 120.572 120.400 0.034 0.000 2.533 82 D HA 0.433 5.076 4.640 0.005 0.000 0.247 82 D C 1.398 177.718 176.300 0.033 0.000 1.056 82 D CA -0.883 53.132 54.000 0.026 0.000 1.054 82 D CB 0.098 40.904 40.800 0.009 0.000 1.400 82 D HN 0.095 nan 8.370 nan 0.000 0.533 83 R N 0.014 120.530 120.500 0.027 0.000 2.153 83 R HA -0.144 4.199 4.340 0.005 0.000 0.252 83 R C 2.151 178.448 176.300 -0.006 0.000 1.158 83 R CA 2.978 59.102 56.100 0.040 0.000 0.975 83 R CB -2.143 28.167 30.300 0.018 0.000 0.871 83 R HN 0.691 nan 8.270 nan 0.000 0.450 84 V N -3.628 116.236 119.914 -0.082 0.000 2.379 84 V HA 0.429 4.552 4.120 0.005 0.000 0.245 84 V C 1.349 177.378 176.094 -0.109 0.000 1.044 84 V CA 1.190 63.365 62.300 -0.209 0.000 1.036 84 V CB -0.619 31.117 31.823 -0.146 0.000 0.664 84 V HN 0.923 nan 8.190 nan 0.000 0.453 85 G N -0.619 108.185 108.800 0.006 0.000 2.663 85 G HA2 0.680 4.643 3.960 0.005 0.000 0.299 85 G HA3 0.680 4.643 3.960 0.005 0.000 0.299 85 G C -1.424 173.496 174.900 0.033 0.000 1.372 85 G CA -0.830 44.299 45.100 0.049 0.000 0.781 85 G HN 0.427 nan 8.290 nan 0.000 0.491 86 R N 0.353 120.836 120.500 -0.028 0.000 2.585 86 R HA 0.312 4.656 4.340 0.005 0.000 0.288 86 R C -1.428 174.731 176.300 -0.235 0.000 1.194 86 R CA -0.396 55.665 56.100 -0.066 0.000 1.006 86 R CB 1.271 31.564 30.300 -0.012 0.000 1.229 86 R HN 0.584 nan 8.270 nan 0.000 0.412 87 Q N 2.639 122.393 119.800 -0.076 0.000 2.282 87 Q HA 0.362 4.705 4.340 0.005 0.000 0.260 87 Q C -0.933 175.109 176.000 0.070 0.000 0.964 87 Q CA -0.681 55.081 55.803 -0.069 0.000 0.880 87 Q CB 2.715 31.583 28.738 0.217 0.000 1.286 87 Q HN 0.489 nan 8.270 nan 0.000 0.445 88 E N 1.786 121.982 120.200 -0.006 0.000 2.293 88 E HA 0.559 4.912 4.350 0.005 0.000 0.270 88 E C -1.650 175.115 176.600 0.275 0.000 0.879 88 E CA -0.857 55.648 56.400 0.175 0.000 0.756 88 E CB 2.288 32.113 29.700 0.209 0.000 1.208 88 E HN 0.206 nan 8.360 nan 0.000 0.428 89 L N 1.144 122.564 121.223 0.328 0.000 2.476 89 L HA 0.514 4.857 4.340 0.005 0.000 0.269 89 L C -1.368 175.539 176.870 0.061 0.000 0.965 89 L CA -0.065 54.959 54.840 0.307 0.000 0.845 89 L CB 1.675 44.054 42.059 0.534 0.000 1.259 89 L HN 0.685 nan 8.230 nan 0.000 0.403 90 E N 6.148 126.365 120.200 0.028 0.000 2.279 90 E HA 0.686 5.039 4.350 0.005 0.000 0.252 90 E C -1.369 175.188 176.600 -0.071 0.000 0.894 90 E CA -0.243 56.169 56.400 0.020 0.000 0.785 90 E CB 1.264 31.035 29.700 0.120 0.000 1.237 90 E HN 0.653 nan 8.360 nan 0.000 0.418 91 I N 0.901 121.454 120.570 -0.030 0.000 2.603 91 I HA 0.783 4.956 4.170 0.005 0.000 0.300 91 I C -0.606 175.541 176.117 0.050 0.000 1.017 91 I CA -1.479 59.791 61.300 -0.050 0.000 1.098 91 I CB 2.413 40.397 38.000 -0.027 0.000 1.279 91 I HN 0.378 nan 8.210 nan 0.000 0.437 92 V N 6.096 126.007 119.914 -0.004 0.000 2.711 92 V HA 0.503 4.626 4.120 0.005 0.000 0.304 92 V C -0.636 175.521 176.094 0.105 0.000 1.097 92 V CA -0.413 61.901 62.300 0.022 0.000 0.906 92 V CB 2.235 33.972 31.823 -0.143 0.000 1.015 92 V HN 0.500 nan 8.190 nan 0.000 0.427 93 I N 3.837 124.487 120.570 0.135 0.000 2.531 93 I HA 0.637 4.810 4.170 0.005 0.000 0.283 93 I C 0.866 177.053 176.117 0.116 0.000 1.083 93 I CA 0.235 61.641 61.300 0.176 0.000 1.071 93 I CB 1.564 39.668 38.000 0.174 0.000 1.210 93 I HN 0.957 nan 8.210 nan 0.000 0.450 94 G N 4.429 113.294 108.800 0.107 0.000 2.559 94 G HA2 -0.365 3.598 3.960 0.005 0.000 0.282 94 G HA3 -0.365 3.598 3.960 0.005 0.000 0.282 94 G C 0.339 175.278 174.900 0.065 0.000 1.177 94 G CA 0.609 45.754 45.100 0.075 0.000 0.960 94 G HN 0.685 nan 8.290 nan 0.000 0.540 95 D N 1.915 122.351 120.400 0.061 0.000 2.525 95 D HA 0.524 5.167 4.640 0.005 0.000 0.229 95 D C 0.565 176.909 176.300 0.074 0.000 1.202 95 D CA 1.054 55.089 54.000 0.059 0.000 0.828 95 D CB -0.376 40.452 40.800 0.046 0.000 1.008 95 D HN 0.934 nan 8.370 nan 0.000 0.493 96 E N -0.552 119.702 120.200 0.091 0.000 2.244 96 E HA 0.437 4.790 4.350 0.005 0.000 0.260 96 E C -1.239 175.459 176.600 0.164 0.000 0.884 96 E CA -0.778 55.688 56.400 0.109 0.000 0.777 96 E CB 1.403 31.156 29.700 0.088 0.000 1.197 96 E HN 0.469 nan 8.360 nan 0.000 0.416 97 H N 4.323 123.420 119.070 0.045 0.000 2.495 97 H HA 0.621 5.180 4.556 0.005 0.000 0.348 97 H C -0.566 174.781 175.328 0.033 0.000 1.113 97 H CA -1.085 54.990 56.048 0.045 0.000 1.195 97 H CB 1.379 31.172 29.762 0.051 0.000 1.521 97 H HN 0.686 nan 8.280 nan 0.000 0.509 98 I N 1.219 121.960 120.570 0.285 0.000 3.042 98 I HA 0.627 4.800 4.170 0.005 0.000 0.310 98 I C -1.349 174.732 176.117 -0.061 0.000 1.117 98 I CA -0.878 60.423 61.300 0.001 0.000 1.003 98 I CB 2.460 40.396 38.000 -0.106 0.000 1.228 98 I HN 0.486 nan 8.210 nan 0.000 0.443 99 S N 3.253 118.896 115.700 -0.096 0.000 2.584 99 S HA 0.606 5.079 4.470 0.005 0.000 0.280 99 S C -1.445 173.322 174.600 0.280 0.000 1.162 99 S CA -0.518 57.675 58.200 -0.011 0.000 0.951 99 S CB 0.709 63.921 63.200 0.020 0.000 1.108 99 S HN 0.628 nan 8.310 nan 0.000 0.464 100 F N 1.733 121.677 119.950 -0.009 0.000 2.541 100 F HA 0.652 5.182 4.527 0.006 0.000 0.331 100 F C 0.434 176.229 175.800 -0.008 0.000 1.057 100 F CA -1.109 56.838 58.000 -0.088 0.000 0.975 100 F CB 2.704 41.567 39.000 -0.229 0.000 1.246 100 F HN 0.362 nan 8.300 nan 0.000 0.484 101 T N 0.543 115.203 114.554 0.177 0.000 3.011 101 T HA 0.516 4.869 4.350 0.005 0.000 0.303 101 T C -0.675 174.111 174.700 0.143 0.000 0.997 101 T CA -0.593 61.591 62.100 0.140 0.000 1.007 101 T CB 1.937 70.857 68.868 0.087 0.000 1.017 101 T HN 0.561 nan 8.240 nan 0.000 0.443 102 T N 1.359 116.013 114.554 0.166 0.000 2.731 102 T HA 0.687 5.040 4.350 0.005 0.000 0.300 102 T C -0.688 174.086 174.700 0.124 0.000 1.283 102 T CA -0.935 61.266 62.100 0.167 0.000 1.005 102 T CB 1.638 70.648 68.868 0.237 0.000 1.420 102 T HN 0.679 nan 8.240 nan 0.000 0.503 103 S N -0.486 115.271 115.700 0.094 0.000 2.638 103 S HA 0.854 5.327 4.470 0.005 0.000 0.298 103 S C 0.187 174.819 174.600 0.053 0.000 1.111 103 S CA -0.773 57.459 58.200 0.054 0.000 1.027 103 S CB 0.922 64.140 63.200 0.030 0.000 1.064 103 S HN 1.047 nan 8.310 nan 0.000 0.525 104 K N 0.518 120.932 120.400 0.025 0.000 2.187 104 K HA 0.639 4.962 4.320 0.005 0.000 0.247 104 K C 0.376 176.964 176.600 -0.018 0.000 1.019 104 K CA -0.033 56.264 56.287 0.016 0.000 0.893 104 K CB -0.584 31.921 32.500 0.008 0.000 1.025 104 K HN 0.851 nan 8.250 nan 0.000 0.500 109 V N -0.493 119.387 119.914 -0.057 0.000 2.535 109 V HA 0.149 4.272 4.120 0.005 0.000 0.246 109 V C 2.122 178.184 176.094 -0.053 0.000 1.045 109 V CA 3.373 65.644 62.300 -0.047 0.000 1.058 109 V CB -0.937 30.864 31.823 -0.036 0.000 0.689 109 V HN 0.868 nan 8.190 nan 0.000 0.461 110 D N -0.297 120.063 120.400 -0.066 0.000 2.149 110 D HA -0.104 4.539 4.640 0.005 0.000 0.198 110 D C 2.073 178.326 176.300 -0.079 0.000 0.990 110 D CA 1.998 55.957 54.000 -0.069 0.000 0.839 110 D CB -0.378 40.375 40.800 -0.078 0.000 0.948 110 D HN 0.366 nan 8.370 nan 0.000 0.460 111 V N 1.461 121.314 119.914 -0.101 0.000 2.488 111 V HA -0.146 3.977 4.120 0.005 0.000 0.246 111 V C 2.224 178.271 176.094 -0.078 0.000 1.046 111 V CA 1.472 63.706 62.300 -0.111 0.000 1.053 111 V CB -0.442 31.305 31.823 -0.128 0.000 0.679 111 V HN 0.465 nan 8.190 nan 0.000 0.458 112 N N 1.318 119.983 118.700 -0.059 0.000 2.084 112 N HA -0.182 4.561 4.740 0.005 0.000 0.190 112 N C 2.049 177.541 175.510 -0.030 0.000 1.030 112 N CA 2.076 55.103 53.050 -0.039 0.000 0.849 112 N CB -0.484 37.985 38.487 -0.031 0.000 1.012 112 N HN 0.554 nan 8.380 nan 0.000 0.423 113 R N 1.155 121.636 120.500 -0.032 0.000 2.285 113 R HA 0.153 4.496 4.340 0.005 0.000 0.213 113 R C 1.466 177.756 176.300 -0.017 0.000 1.068 113 R CA 1.229 57.316 56.100 -0.022 0.000 1.004 113 R CB -1.642 28.645 30.300 -0.023 0.000 0.873 113 R HN 0.548 nan 8.270 nan 0.000 0.467 114 S N -0.016 115.668 115.700 -0.027 0.000 2.603 114 S HA 0.489 4.962 4.470 0.005 0.000 0.268 114 S C 1.899 176.505 174.600 0.011 0.000 1.317 114 S CA 0.217 58.407 58.200 -0.015 0.000 1.012 114 S CB 0.501 63.666 63.200 -0.058 0.000 0.926 114 S HN 0.739 nan 8.310 nan 0.000 0.539 115 K N 0.191 120.618 120.400 0.046 0.000 2.015 115 K HA 0.053 4.376 4.320 0.005 0.000 0.220 115 K C 0.924 177.564 176.600 0.066 0.000 1.055 115 K CA 2.447 58.770 56.287 0.061 0.000 0.951 115 K CB -1.906 30.646 32.500 0.087 0.000 0.725 115 K HN 1.319 nan 8.250 nan 0.000 0.449 116 D N 1.090 121.557 120.400 0.110 0.000 2.472 116 D HA 0.436 5.079 4.640 0.005 0.000 0.234 116 D C -1.554 174.758 176.300 0.020 0.000 1.088 116 D CA -0.932 53.132 54.000 0.107 0.000 0.882 116 D CB 1.202 42.141 40.800 0.232 0.000 1.037 116 D HN 0.300 nan 8.370 nan 0.000 0.520 117 P HA -0.076 nan 4.420 nan 0.000 0.222 117 P C 1.429 178.702 177.300 -0.046 0.000 1.153 117 P CA 1.597 64.664 63.100 -0.054 0.000 0.798 117 P CB 0.356 32.036 31.700 -0.034 0.000 0.796 118 E N 0.702 120.903 120.200 0.001 0.000 2.204 118 E HA -0.037 4.317 4.350 0.005 0.000 0.194 118 E C 2.296 178.933 176.600 0.062 0.000 0.989 118 E CA 1.337 57.749 56.400 0.020 0.000 0.824 118 E CB -1.819 27.906 29.700 0.043 0.000 0.756 118 E HN 0.374 nan 8.360 nan 0.000 0.477 119 G N 0.429 109.297 108.800 0.112 0.000 2.404 119 G HA2 -0.092 3.871 3.960 0.005 0.000 0.214 119 G HA3 -0.092 3.871 3.960 0.005 0.000 0.214 119 G C 1.829 176.676 174.900 -0.088 0.000 1.189 119 G CA 0.898 46.178 45.100 0.299 0.000 0.789 119 G HN 0.433 nan 8.290 nan 0.000 0.533 120 L N -0.173 120.742 121.223 -0.514 0.000 2.093 120 L HA -0.019 4.324 4.340 0.005 0.000 0.208 120 L C 3.158 179.984 176.870 -0.074 0.000 1.085 120 L CA 0.790 55.287 54.840 -0.572 0.000 0.755 120 L CB -0.324 41.445 42.059 -0.483 0.000 0.904 120 L HN 0.156 nan 8.230 nan 0.000 0.435 121 R N -0.791 119.679 120.500 -0.050 0.000 2.096 121 R HA -0.203 4.140 4.340 0.005 0.000 0.235 121 R C 2.515 178.650 176.300 -0.275 0.000 1.127 121 R CA 1.707 57.728 56.100 -0.131 0.000 0.968 121 R CB -0.742 29.441 30.300 -0.196 0.000 0.861 121 R HN 0.496 nan 8.270 nan 0.000 0.440 122 C N 0.204 119.486 119.300 -0.030 0.000 2.466 122 C HA -0.055 4.408 4.460 0.005 0.000 0.278 122 C C 2.443 177.541 174.990 0.180 0.000 1.288 122 C CA 0.096 59.171 59.018 0.095 0.000 1.722 122 C CB -1.115 26.739 27.740 0.190 0.000 2.017 122 C HN 0.495 nan 8.230 nan 0.000 0.488 123 F N 1.854 121.856 119.950 0.087 0.000 2.051 123 F HA -0.108 4.422 4.527 0.006 0.000 0.296 123 F C 2.192 178.074 175.800 0.136 0.000 1.122 123 F CA 2.258 60.364 58.000 0.176 0.000 1.201 123 F CB -1.525 37.550 39.000 0.124 0.000 0.978 123 F HN 0.517 nan 8.300 nan 0.000 0.472 124 Y N -1.099 119.103 120.300 -0.164 0.000 2.569 124 Y HA -0.172 4.381 4.550 0.005 0.000 0.293 124 Y C 1.729 177.621 175.900 -0.013 0.000 1.144 124 Y CA 1.167 59.127 58.100 -0.233 0.000 1.321 124 Y CB -1.537 36.843 38.460 -0.132 0.000 0.982 124 Y HN 0.382 nan 8.280 nan 0.000 0.558 125 Y N -0.939 119.028 120.300 -0.555 0.000 2.397 125 Y HA -0.059 4.494 4.550 0.005 0.000 0.292 125 Y C 2.161 177.890 175.900 -0.285 0.000 1.115 125 Y CA 0.273 58.056 58.100 -0.529 0.000 1.208 125 Y CB 0.291 38.471 38.460 -0.466 0.000 1.046 125 Y HN 0.333 nan 8.280 nan 0.000 0.552 126 L N -0.642 120.542 121.223 -0.064 0.000 2.072 126 L HA -0.126 4.217 4.340 0.005 0.000 0.205 126 L C 2.062 178.820 176.870 -0.186 0.000 1.079 126 L CA 1.175 55.958 54.840 -0.095 0.000 0.752 126 L CB -0.703 41.352 42.059 -0.007 0.000 0.906 126 L HN -0.069 nan 8.230 nan 0.000 0.436 127 V N -0.112 119.636 119.914 -0.277 0.000 2.324 127 V HA -0.396 3.727 4.120 0.005 0.000 0.250 127 V C 2.600 178.517 176.094 -0.294 0.000 1.060 127 V CA 2.298 64.354 62.300 -0.407 0.000 1.042 127 V CB -0.734 30.781 31.823 -0.514 0.000 0.650 127 V HN 0.587 nan 8.190 nan 0.000 0.450 128 Q N -0.809 118.876 119.800 -0.191 0.000 2.124 128 Q HA -0.259 4.084 4.340 0.005 0.000 0.202 128 Q C 2.043 177.908 176.000 -0.225 0.000 0.977 128 Q CA 1.910 57.614 55.803 -0.165 0.000 0.850 128 Q CB -0.225 28.455 28.738 -0.096 0.000 0.901 128 Q HN 0.652 nan 8.270 nan 0.000 0.429 129 D N 0.088 120.352 120.400 -0.226 0.000 2.178 129 D HA -0.099 4.544 4.640 0.005 0.000 0.201 129 D C 1.601 177.760 176.300 -0.235 0.000 0.980 129 D CA 0.855 54.724 54.000 -0.218 0.000 0.842 129 D CB 0.155 40.840 40.800 -0.191 0.000 0.948 129 D HN 0.155 nan 8.370 nan 0.000 0.472 130 L N -0.237 120.837 121.223 -0.249 0.000 2.168 130 L HA 0.032 4.375 4.340 0.005 0.000 0.203 130 L C 2.314 178.924 176.870 -0.433 0.000 1.078 130 L CA 0.545 55.229 54.840 -0.260 0.000 0.780 130 L CB -0.247 41.731 42.059 -0.134 0.000 0.939 130 L HN -0.109 nan 8.230 nan 0.000 0.451 131 K N -0.222 119.892 120.400 -0.476 0.000 2.020 131 K HA -0.250 4.073 4.320 0.005 0.000 0.212 131 K C 2.281 178.168 176.600 -1.189 0.000 1.050 131 K CA 1.964 57.723 56.287 -0.881 0.000 0.929 131 K CB -0.354 31.798 32.500 -0.580 0.000 0.714 131 K HN 0.308 nan 8.250 nan 0.000 0.443 132 C N 0.698 119.635 119.300 -0.605 0.000 2.411 132 C HA -0.115 4.348 4.460 0.005 0.000 0.279 132 C C 2.514 177.336 174.990 -0.279 0.000 1.288 132 C CA 0.478 59.288 59.018 -0.348 0.000 1.764 132 C CB -0.800 26.822 27.740 -0.198 0.000 1.974 132 C HN 0.452 nan 8.230 nan 0.000 0.498 133 L N 0.322 121.353 121.223 -0.319 0.000 2.049 133 L HA 0.035 4.378 4.340 0.005 0.000 0.203 133 L C 2.498 179.244 176.870 -0.207 0.000 1.074 133 L CA 1.922 56.632 54.840 -0.217 0.000 0.749 133 L CB -1.062 40.877 42.059 -0.201 0.000 0.907 133 L HN 0.182 nan 8.230 nan 0.000 0.439 134 V N -0.215 119.476 119.914 -0.371 0.000 2.568 134 V HA -0.311 3.812 4.120 0.005 0.000 0.253 134 V C 2.393 178.376 176.094 -0.185 0.000 1.072 134 V CA 1.982 64.053 62.300 -0.380 0.000 1.084 134 V CB -0.861 30.392 31.823 -0.950 0.000 0.676 134 V HN 0.376 nan 8.190 nan 0.000 0.469 135 F N -0.159 119.592 119.950 -0.331 0.000 2.187 135 F HA -0.110 4.421 4.527 0.006 0.000 0.295 135 F C 2.665 178.370 175.800 -0.158 0.000 1.091 135 F CA 0.821 58.671 58.000 -0.250 0.000 1.308 135 F CB -0.227 38.679 39.000 -0.156 0.000 1.030 135 F HN 0.118 nan 8.300 nan 0.000 0.487 136 S N 1.043 116.779 115.700 0.060 0.000 2.383 136 S HA -0.124 4.349 4.470 0.005 0.000 0.227 136 S C 1.982 176.570 174.600 -0.020 0.000 1.026 136 S CA 0.832 59.038 58.200 0.010 0.000 0.981 136 S CB -0.487 62.700 63.200 -0.021 0.000 0.818 136 S HN 0.230 nan 8.310 nan 0.000 0.472 137 L N 1.268 122.465 121.223 -0.043 0.000 1.955 137 L HA -0.151 4.193 4.340 0.005 0.000 0.213 137 L C 2.354 179.182 176.870 -0.070 0.000 1.072 137 L CA 1.210 56.006 54.840 -0.073 0.000 0.755 137 L CB -0.691 41.322 42.059 -0.076 0.000 0.888 137 L HN 0.291 nan 8.230 nan 0.000 0.432 138 I N 0.253 120.808 120.570 -0.025 0.000 2.179 138 I HA -0.198 3.975 4.170 0.005 0.000 0.242 138 I C 2.610 178.800 176.117 0.122 0.000 1.088 138 I CA 1.763 63.136 61.300 0.121 0.000 1.357 138 I CB -1.807 36.230 38.000 0.063 0.000 1.051 138 I HN 0.341 nan 8.210 nan 0.000 0.409 139 G N 0.528 109.360 108.800 0.053 0.000 2.564 139 G HA2 -0.160 3.803 3.960 0.005 0.000 0.217 139 G HA3 -0.160 3.803 3.960 0.005 0.000 0.217 139 G C 1.664 176.579 174.900 0.026 0.000 1.120 139 G CA 0.542 45.669 45.100 0.045 0.000 0.752 139 G HN 0.368 nan 8.290 nan 0.000 0.558 140 L N -2.372 118.847 121.223 -0.006 0.000 2.624 140 L HA 0.278 4.622 4.340 0.005 0.000 0.222 140 L C 2.224 179.049 176.870 -0.074 0.000 1.046 140 L CA 0.024 54.847 54.840 -0.028 0.000 0.872 140 L CB -0.057 41.984 42.059 -0.029 0.000 1.190 140 L HN 0.064 nan 8.230 nan 0.000 0.487 141 H N 0.069 118.920 119.070 -0.365 0.000 2.457 141 H HA -0.009 4.555 4.556 0.013 0.000 0.294 141 H C 0.969 175.700 175.328 -0.994 0.000 1.064 141 H CA 1.497 57.080 56.048 -0.774 0.000 1.330 141 H CB 0.248 29.304 29.762 -1.176 0.000 1.395 141 H HN 0.237 nan 8.280 nan 0.000 0.541 142 F N -1.922 118.091 119.950 0.104 0.000 2.856 142 F HA 0.249 4.774 4.527 -0.004 0.000 0.338 142 F C 0.695 176.511 175.800 0.027 0.000 1.100 142 F CA -0.369 57.656 58.000 0.043 0.000 1.150 142 F CB 0.771 39.810 39.000 0.064 0.000 1.101 142 F HN -0.243 nan 8.300 nan 0.000 0.548 143 K N 0.855 121.329 120.400 0.123 0.000 3.339 143 K HA -0.152 4.171 4.320 0.005 0.000 0.299 143 K C -0.685 175.960 176.600 0.075 0.000 1.270 143 K CA 0.996 57.330 56.287 0.078 0.000 0.875 143 K CB -1.770 30.766 32.500 0.060 0.000 1.298 143 K HN 0.415 nan 8.250 nan 0.000 0.485 144 I N -3.569 117.057 120.570 0.093 0.000 2.739 144 I HA 0.739 4.912 4.170 0.005 0.000 0.288 144 I C -0.020 176.118 176.117 0.034 0.000 1.582 144 I CA -0.528 60.803 61.300 0.052 0.000 1.035 144 I CB 1.020 39.047 38.000 0.047 0.000 1.432 144 I HN 0.196 nan 8.210 nan 0.000 0.444 145 K N 4.496 124.876 120.400 -0.033 0.000 2.267 145 K HA 1.013 5.336 4.320 0.005 0.000 0.236 145 K C -2.446 174.078 176.600 -0.126 0.000 1.030 145 K CA -0.644 55.560 56.287 -0.138 0.000 0.930 145 K CB 0.233 32.608 32.500 -0.209 0.000 1.182 145 K HN 1.197 nan 8.250 nan 0.000 0.474 146 P HA 0.707 nan 4.420 nan 0.000 0.281 146 P C -0.490 176.742 177.300 -0.112 0.000 1.249 146 P CA -0.212 62.806 63.100 -0.137 0.000 0.810 146 P CB 0.751 32.364 31.700 -0.145 0.000 1.008 147 I N 0.000 120.529 120.570 -0.069 0.000 2.984 147 I HA 0.000 4.173 4.170 0.005 0.000 0.288 147 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 147 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494