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_D 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 0.229 120.461 120.200 0.053 0.000 2.465 4 E HA 0.513 4.864 4.350 0.002 0.000 0.195 4 E C 0.593 177.255 176.600 0.102 0.000 1.028 4 E CA 0.785 57.230 56.400 0.076 0.000 0.899 4 E CB -0.608 29.129 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 5.134 4.640 0.002 0.000 0.224 5 D C -0.563 175.844 176.300 0.179 0.000 1.171 5 D CA -0.425 53.632 54.000 0.096 0.000 1.006 5 D CB -0.634 40.198 40.800 0.054 0.000 1.073 5 D HN 0.370 nan 8.370 nan 0.000 0.513 6 F N 2.176 122.161 119.950 0.059 0.000 2.520 6 F HA 0.683 5.210 4.527 0.001 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 41.049 39.000 0.059 0.000 1.154 6 F HN 0.302 nan 8.300 nan 0.000 0.453 7 Y N 7.352 127.101 120.300 -0.918 0.000 2.376 7 Y HA 0.580 5.133 4.550 0.004 0.000 0.321 7 Y C -2.613 172.904 175.900 -0.639 0.000 1.189 7 Y CA -1.353 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 0.783 nan 8.280 nan 0.000 0.430 8 L N 6.541 127.204 121.223 -0.933 0.000 2.388 8 L HA 0.841 5.182 4.340 0.002 0.000 0.264 8 L C -1.444 175.153 176.870 -0.455 0.000 0.998 8 L CA -0.706 53.798 54.840 -0.559 0.000 0.817 8 L CB 2.089 43.997 42.059 -0.252 0.000 1.338 8 L HN 0.825 nan 8.230 nan 0.000 0.414 9 R N 2.689 123.027 120.500 -0.270 0.000 2.663 9 R HA 0.544 4.885 4.340 0.002 0.000 0.267 9 R C -2.329 173.975 176.300 0.007 0.000 1.038 9 R CA -0.602 55.417 56.100 -0.135 0.000 0.886 9 R CB 1.690 31.850 30.300 -0.233 0.000 1.249 9 R HN 0.649 nan 8.270 nan 0.000 0.463 10 Y N 2.228 122.364 120.300 -0.273 0.000 2.581 10 Y HA 0.578 5.129 4.550 0.001 0.000 0.337 10 Y C -2.121 173.712 175.900 -0.112 0.000 1.108 10 Y CA -0.784 57.141 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 3.754 123.549 120.300 -0.842 0.000 2.424 11 Y HA 0.676 5.227 4.550 0.002 0.000 0.323 11 Y C -2.412 173.158 175.900 -0.550 0.000 1.174 11 Y CA -1.381 56.421 58.100 -0.497 0.000 1.060 11 Y CB 1.344 39.703 38.460 -0.169 0.000 1.314 11 Y HN 0.473 nan 8.280 nan 0.000 0.439 12 V N 5.612 125.049 119.914 -0.795 0.000 2.610 12 V HA 0.832 4.953 4.120 0.002 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 1.219 nan 8.190 nan 0.000 0.448 13 G N 2.128 110.729 108.800 -0.331 0.000 2.677 13 G HA2 0.622 4.583 3.960 0.002 0.000 0.291 13 G HA3 0.622 4.583 3.960 0.002 0.000 0.291 13 G C -2.111 172.944 174.900 0.258 0.000 1.435 13 G CA -0.732 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 5.133 4.556 0.002 0.000 0.342 14 H C -0.458 175.016 175.328 0.243 0.000 1.048 14 H CA -0.701 55.451 56.048 0.174 0.000 1.204 14 H CB 1.595 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 0.276 4.598 4.320 0.002 0.000 0.242 15 K C 0.325 176.614 176.600 -0.518 0.000 1.137 15 K CA -0.225 55.861 56.287 -0.335 0.000 1.082 15 K CB 0.642 33.019 32.500 -0.205 0.000 1.731 15 K HN 0.820 nan 8.250 nan 0.000 0.392 16 G N 0.715 108.970 108.800 -0.907 0.000 2.535 16 G HA2 0.020 3.982 3.960 0.002 0.000 0.282 16 G HA3 0.020 3.982 3.960 0.002 0.000 0.282 16 G C 0.681 175.620 174.900 0.065 0.000 1.350 16 G CA -0.438 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 -0.816 119.735 120.400 0.252 0.000 2.288 17 K HA 0.032 4.353 4.320 0.002 0.000 0.201 17 K C 1.666 178.379 176.600 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 32.437 32.500 0.204 0.000 0.746 17 K HN 0.406 nan 8.250 nan 0.000 0.461 18 F N 0.573 120.544 119.950 0.036 0.000 2.773 18 F HA 0.202 4.730 4.527 0.002 0.000 0.304 18 F C 1.303 177.123 175.800 0.032 0.000 1.129 18 F CA 0.192 58.215 58.000 0.039 0.000 1.378 18 F CB -0.158 38.878 39.000 0.061 0.000 1.095 18 F HN 0.073 nan 8.300 nan 0.000 0.565 19 G N -0.381 108.524 108.800 0.174 0.000 2.408 19 G HA2 -0.069 3.892 3.960 0.002 0.000 0.682 19 G HA3 -0.069 3.892 3.960 0.002 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 1.211 120.303 119.070 0.036 0.000 2.680 20 H HA 0.606 5.163 4.556 0.002 0.000 0.260 20 H C 0.378 175.838 175.328 0.220 0.000 1.328 20 H CA -0.087 55.987 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 3.725 124.020 120.200 0.158 0.000 2.383 21 E HA 0.361 4.713 4.350 0.002 0.000 0.264 21 E C -0.743 175.968 176.600 0.185 0.000 1.050 21 E CA -0.050 56.427 56.400 0.128 0.000 0.896 21 E CB 0.786 30.567 29.700 0.135 0.000 0.982 21 E HN 0.594 nan 8.360 nan 0.000 0.424 22 F N 0.921 120.783 119.950 -0.146 0.000 2.878 22 F HA 0.455 4.983 4.527 0.002 0.000 0.322 22 F C -2.476 173.338 175.800 0.023 0.000 1.154 22 F CA -1.352 56.614 58.000 -0.058 0.000 0.896 22 F CB 0.725 39.648 39.000 -0.129 0.000 1.313 22 F HN 0.262 nan 8.300 nan 0.000 0.451 23 L N 2.068 123.366 121.223 0.126 0.000 2.555 23 L HA 0.827 5.168 4.340 0.002 0.000 0.264 23 L C -1.221 175.863 176.870 0.356 0.000 0.972 23 L CA 0.184 55.108 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 4.889 125.318 120.200 0.382 0.000 2.302 24 E HA 0.606 4.957 4.350 0.002 0.000 0.263 24 E C -1.690 175.105 176.600 0.324 0.000 0.897 24 E CA -0.342 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 -0.643 119.571 119.950 0.441 0.000 2.598 25 F HA 0.892 5.420 4.527 0.002 0.000 0.327 25 F C -0.033 175.921 175.800 0.256 0.000 1.057 25 F CA -1.620 56.607 58.000 0.378 0.000 0.957 25 F CB 1.994 41.275 39.000 0.467 0.000 1.278 25 F HN 0.445 nan 8.300 nan 0.000 0.484 26 E N 1.167 121.599 120.200 0.388 0.000 2.321 26 E HA 0.392 4.743 4.350 0.002 0.000 0.278 26 E C -2.336 174.326 176.600 0.104 0.000 0.902 26 E CA -0.702 55.835 56.400 0.228 0.000 0.758 26 E CB 1.879 31.646 29.700 0.111 0.000 1.213 26 E HN 0.617 nan 8.360 nan 0.000 0.426 27 F N 3.241 123.217 119.950 0.043 0.000 2.334 27 F HA 0.428 4.956 4.527 0.001 0.000 0.367 27 F C 0.843 176.651 175.800 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 40.052 39.000 0.054 0.000 1.230 27 F HN 0.198 nan 8.300 nan 0.000 0.484 28 R N 4.159 124.764 120.500 0.176 0.000 2.582 28 R HA 0.181 4.523 4.340 0.002 0.000 0.271 28 R C -1.550 174.874 176.300 0.207 0.000 1.078 28 R CA -1.411 54.812 56.100 0.204 0.000 1.127 28 R CB 0.446 30.804 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 0.113 177.531 177.300 0.197 0.000 1.150 29 P CA 1.519 64.723 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 -2.448 118.062 120.400 0.183 0.000 2.352 30 D HA 0.133 4.774 4.640 0.002 0.000 0.232 30 D C 1.151 177.629 176.300 0.297 0.000 1.055 30 D CA 0.586 54.722 54.000 0.227 0.000 0.891 30 D CB -1.005 39.957 40.800 0.270 0.000 0.897 30 D HN 0.181 nan 8.370 nan 0.000 0.529 31 G N 0.291 109.243 108.800 0.254 0.000 2.137 31 G HA2 -0.327 3.635 3.960 0.002 0.000 0.237 31 G HA3 -0.327 3.635 3.960 0.002 0.000 0.237 31 G C 0.024 174.967 174.900 0.073 0.000 1.002 31 G CA -0.022 45.229 45.100 0.252 0.000 0.702 31 G HN 0.546 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 4.912 4.320 0.002 0.000 0.281 32 K C -0.197 176.174 176.600 -0.383 0.000 1.054 32 K CA -1.001 54.877 56.287 -0.681 0.000 0.903 32 K CB 0.562 32.601 32.500 -0.770 0.000 1.077 32 K HN 0.228 nan 8.250 nan 0.000 0.474 33 L N 6.486 127.454 121.223 -0.425 0.000 2.360 33 L HA 0.303 4.644 4.340 0.002 0.000 0.265 33 L C -0.492 176.240 176.870 -0.231 0.000 1.066 33 L CA -0.375 54.182 54.840 -0.472 0.000 0.929 33 L CB 0.223 41.900 42.059 -0.637 0.000 1.306 33 L HN 0.544 nan 8.230 nan 0.000 0.434 34 R N 2.494 122.921 120.500 -0.123 0.000 2.441 34 R HA 0.500 4.841 4.340 0.002 0.000 0.284 34 R C -1.427 174.973 176.300 0.167 0.000 1.070 34 R CA -0.433 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 0.512 nan 8.270 nan 0.000 0.477 35 Y N 1.653 121.986 120.300 0.055 0.000 2.421 35 Y HA 0.647 5.198 4.550 0.001 0.000 0.339 35 Y C -1.797 174.163 175.900 0.100 0.000 0.996 35 Y CA -0.952 57.237 58.100 0.148 0.000 1.046 35 Y CB 2.036 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 4.877 127.480 122.820 -0.361 0.000 2.475 36 A HA 0.753 5.075 4.320 0.002 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 -0.806 0.000 2.777 37 N HA 0.410 5.151 4.740 0.002 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 -0.934 0.000 0.996 37 N CB 0.937 39.098 38.487 -0.544 0.000 1.584 37 N HN 1.040 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 5.427 4.740 0.002 0.000 0.253 38 N C -0.278 175.079 175.510 -0.255 0.000 0.970 38 N CA 0.040 52.830 53.050 -0.433 0.000 0.940 38 N CB 1.088 39.507 38.487 -0.114 0.000 1.128 38 N HN 0.912 nan 8.380 nan 0.000 0.503 39 S N -0.392 115.214 115.700 -0.156 0.000 2.537 39 S HA 0.771 5.242 4.470 0.002 0.000 0.301 39 S C 0.436 175.021 174.600 -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 63.509 63.200 -0.075 0.000 1.053 39 S HN 1.366 nan 8.310 nan 0.000 0.501 40 N N 0.376 119.079 118.700 0.006 0.000 2.776 40 N HA 0.591 5.332 4.740 0.002 0.000 0.245 40 N C 0.010 175.535 175.510 0.025 0.000 1.121 40 N CA -0.367 52.702 53.050 0.031 0.000 0.852 40 N CB -0.523 38.004 38.487 0.067 0.000 1.142 40 N HN 1.176 nan 8.380 nan 0.000 0.514 46 M N 4.553 124.117 119.600 -0.060 0.000 2.067 46 M HA 0.572 5.053 4.480 0.002 0.000 0.286 46 M C -1.450 174.780 176.300 -0.116 0.000 0.922 46 M CA -0.655 54.594 55.300 -0.084 0.000 0.937 46 M CB 0.653 33.244 32.600 -0.014 0.000 1.550 46 M HN 0.568 nan 8.290 nan 0.000 0.433 47 I N 5.444 125.902 120.570 -0.187 0.000 2.269 47 I HA 0.285 4.456 4.170 0.002 0.000 0.293 47 I C 0.222 176.188 176.117 -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 5.939 126.329 120.500 -0.183 0.000 2.490 48 R HA 0.530 4.871 4.340 0.002 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 1.300 31.541 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 4.707 4.320 0.002 0.000 0.267 49 K C -1.019 175.587 176.600 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 35.072 32.500 -0.072 0.000 1.390 49 K HN 0.597 nan 8.250 nan 0.000 0.428 50 E N 0.342 120.580 120.200 0.063 0.000 2.372 50 E HA 0.787 5.138 4.350 0.002 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 0.660 nan 8.360 nan 0.000 0.442 51 A N 1.410 124.254 122.820 0.041 0.000 2.581 51 A HA 0.539 4.860 4.320 0.002 0.000 0.294 51 A C -2.064 175.449 177.584 -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 19.698 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 4.977 4.527 0.001 0.000 0.365 52 F C 0.995 176.817 175.800 0.036 0.000 1.122 52 F CA -0.186 57.846 58.000 0.053 0.000 1.139 52 F CB 1.465 40.504 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 4.380 4.120 0.002 0.000 0.303 53 V C 0.528 176.739 176.094 0.195 0.000 1.070 53 V CA -0.688 61.693 62.300 0.134 0.000 1.074 53 V CB 0.849 32.774 31.823 0.169 0.000 1.012 53 V HN 0.735 nan 8.190 nan 0.000 0.482 54 H N 1.944 121.066 119.070 0.087 0.000 2.679 54 H HA 0.124 4.682 4.556 0.003 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 2.308 121.833 119.800 -0.459 0.000 2.065 55 Q HA -0.282 4.059 4.340 0.002 0.000 0.213 55 Q C 2.270 178.318 176.000 0.081 0.000 1.012 55 Q CA 3.502 59.202 55.803 -0.173 0.000 0.876 55 Q CB -0.603 27.960 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 0.341 0.000 2.392 56 S HA -0.202 4.269 4.470 0.002 0.000 0.232 56 S C 1.982 176.622 174.600 0.065 0.000 1.041 56 S CA 1.619 59.920 58.200 0.169 0.000 1.026 56 S CB -1.024 62.257 63.200 0.136 0.000 0.845 56 S HN 0.263 nan 8.310 nan 0.000 0.465 57 V N 2.012 121.991 119.914 0.108 0.000 2.407 57 V HA -0.130 3.991 4.120 0.002 0.000 0.248 57 V C 2.709 178.792 176.094 -0.017 0.000 1.055 57 V CA 1.828 64.162 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 -0.695 118.905 119.600 -0.000 0.000 2.159 58 M HA -0.123 4.358 4.480 0.002 0.000 0.263 58 M C 2.278 178.335 176.300 -0.405 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 0.270 120.330 120.200 -0.233 0.000 2.051 59 E HA -0.168 4.183 4.350 0.002 0.000 0.192 59 E C 1.974 178.444 176.600 -0.218 0.000 0.991 59 E CA 0.990 57.255 56.400 -0.225 0.000 0.799 59 E CB -0.252 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 0.531 120.629 120.200 -0.169 0.000 2.077 60 E HA -0.139 4.212 4.350 0.002 0.000 0.193 60 E C 2.518 179.000 176.600 -0.197 0.000 0.989 60 E CA 1.045 57.354 56.400 -0.152 0.000 0.800 60 E CB -0.659 28.972 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 4.133 4.340 0.002 0.000 0.212 61 L C 2.469 179.205 176.870 -0.224 0.000 1.075 61 L CA 2.638 57.308 54.840 -0.284 0.000 0.752 61 L CB -1.469 40.361 42.059 -0.383 0.000 0.891 61 L HN 0.115 nan 8.230 nan 0.000 0.432 62 K N -1.087 119.099 120.400 -0.356 0.000 2.002 62 K HA -0.181 4.140 4.320 0.002 0.000 0.209 62 K C 2.445 178.958 176.600 -0.145 0.000 1.048 62 K CA 1.553 57.672 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 4.163 4.340 0.002 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 0.302 120.816 120.570 -0.093 0.000 2.194 64 I HA -0.322 3.849 4.170 0.002 0.000 0.246 64 I C 2.487 178.572 176.117 -0.052 0.000 1.093 64 I CA 1.202 62.452 61.300 -0.083 0.000 1.355 64 I CB -0.281 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 0.784 121.330 120.570 -0.040 0.000 2.252 65 I HA -0.198 3.973 4.170 0.002 0.000 0.245 65 I C 2.356 178.484 176.117 0.018 0.000 1.102 65 I CA 1.231 62.533 61.300 0.004 0.000 1.385 65 I CB -0.855 37.166 38.000 0.035 0.000 1.064 65 I HN 0.221 nan 8.210 nan 0.000 0.414 66 I N 0.281 120.851 120.570 0.001 0.000 2.394 66 I HA -0.219 3.952 4.170 0.002 0.000 0.251 66 I C 1.988 178.112 176.117 0.011 0.000 1.136 66 I CA 1.581 62.887 61.300 0.010 0.000 1.425 66 I CB -0.627 37.370 38.000 -0.006 0.000 1.079 66 I HN 0.258 nan 8.210 nan 0.000 0.425 67 D N 0.175 120.573 120.400 -0.003 0.000 2.249 67 D HA -0.099 4.542 4.640 0.002 0.000 0.205 67 D C 2.242 178.549 176.300 0.013 0.000 0.962 67 D CA 1.110 55.109 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 0.263 nan 8.370 nan 0.000 0.505 68 S N 0.021 115.733 115.700 0.021 0.000 2.603 68 S HA -0.030 4.442 4.470 0.002 0.000 0.220 68 S C 0.635 175.285 174.600 0.082 0.000 0.967 68 S CA -0.026 58.202 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 0.202 nan 8.310 nan 0.000 0.529 69 E N 0.087 120.331 120.200 0.074 0.000 2.450 69 E HA -0.229 4.122 4.350 0.002 0.000 0.244 69 E C 0.399 177.082 176.600 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 27.959 29.700 0.081 0.000 1.254 69 E HN 0.780 nan 8.360 nan 0.000 0.399 70 I N -0.190 120.476 120.570 0.159 0.000 3.680 70 I HA -0.100 4.071 4.170 0.002 0.000 0.306 70 I C 1.275 177.529 176.117 0.229 0.000 1.260 70 I CA 0.245 61.693 61.300 0.247 0.000 1.201 70 I CB 0.108 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 -0.495 119.201 119.600 0.160 0.000 2.465 71 M HA 0.078 4.559 4.480 0.002 0.000 0.249 71 M C 1.635 178.023 176.300 0.148 0.000 1.130 71 M CA 0.533 55.913 55.300 0.132 0.000 1.067 71 M CB -0.089 32.567 32.600 0.094 0.000 1.394 71 M HN 0.297 nan 8.290 nan 0.000 0.483 72 Q N 0.305 120.194 119.800 0.148 0.000 2.165 72 Q HA 0.126 4.467 4.340 0.002 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 28.628 28.738 0.090 0.000 0.931 72 Q HN 0.380 nan 8.270 nan 0.000 0.470 73 E N 1.744 122.040 120.200 0.160 0.000 2.461 73 E HA 0.222 4.573 4.350 0.002 0.000 0.263 73 E C -0.338 176.141 176.600 -0.201 0.000 1.143 73 E CA 0.869 57.312 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 4.887 4.640 0.002 0.000 0.224 74 D C -0.003 175.080 176.300 -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 -2.016 0.000 2.328 75 D HA 0.248 4.889 4.640 0.002 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 40.150 40.800 -0.917 0.000 0.912 75 D HN 0.710 nan 8.370 nan 0.000 0.521 76 L N 1.247 122.076 121.223 -0.656 0.000 1.997 76 L HA -0.045 4.297 4.340 0.002 0.000 0.216 76 L C 0.819 177.576 176.870 -0.188 0.000 1.074 76 L CA 2.276 56.919 54.840 -0.328 0.000 0.763 76 L CB -2.892 39.005 42.059 -0.269 0.000 0.890 76 L HN 0.340 nan 8.230 nan 0.000 0.434 77 P HA -0.026 nan 4.420 nan 0.000 0.239 77 P C 0.108 177.516 177.300 0.180 0.000 1.188 77 P CA -0.031 63.085 63.100 0.027 0.000 0.794 77 P CB -0.145 31.595 31.700 0.066 0.000 0.937 78 W N 2.332 123.561 121.300 -0.117 0.000 2.160 78 W HA 0.153 4.815 4.660 0.003 0.000 0.352 78 W C -2.076 174.400 176.519 -0.071 0.000 1.288 78 W CA -1.962 55.321 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 -2.024 175.332 177.300 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 -0.597 31.127 31.700 0.040 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 0.632 63.763 63.100 0.051 0.000 0.771 81 P CB 0.108 31.842 31.700 0.056 0.000 0.858 82 D N 0.155 120.575 120.400 0.034 0.000 2.533 82 D HA 0.433 5.074 4.640 0.002 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 0.014 120.531 120.500 0.027 0.000 2.178 83 R HA -0.144 4.197 4.340 0.002 0.000 0.257 83 R C 2.151 178.447 176.300 -0.006 0.000 1.163 83 R CA 2.980 59.104 56.100 0.040 0.000 0.981 83 R CB -2.144 28.167 30.300 0.018 0.000 0.878 83 R HN 0.691 nan 8.270 nan 0.000 0.454 84 V N -3.628 116.236 119.914 -0.082 0.000 2.379 84 V HA 0.430 4.551 4.120 0.002 0.000 0.245 84 V C 1.350 177.379 176.094 -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 31.116 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 0.681 4.642 3.960 0.002 0.000 0.299 85 G HA3 0.681 4.642 3.960 0.002 0.000 0.299 85 G C -1.423 173.497 174.900 0.033 0.000 1.372 85 G CA -0.831 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 0.351 120.835 120.500 -0.028 0.000 2.585 86 R HA 0.312 4.653 4.340 0.002 0.000 0.288 86 R C -1.429 174.730 176.300 -0.235 0.000 1.194 86 R CA -0.395 55.665 56.100 -0.066 0.000 1.006 86 R CB 1.270 31.563 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 4.703 4.340 0.002 0.000 0.260 87 Q C -0.933 175.109 176.000 0.071 0.000 0.964 87 Q CA -0.681 55.080 55.803 -0.069 0.000 0.880 87 Q CB 2.715 31.584 28.738 0.217 0.000 1.286 87 Q HN 0.489 nan 8.270 nan 0.000 0.445 88 E N 1.785 121.982 120.200 -0.006 0.000 2.293 88 E HA 0.558 4.910 4.350 0.002 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 1.147 122.567 121.223 0.329 0.000 2.476 89 L HA 0.513 4.855 4.340 0.002 0.000 0.269 89 L C -1.367 175.539 176.870 0.061 0.000 0.965 89 L CA -0.065 54.959 54.840 0.307 0.000 0.845 89 L CB 1.674 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 6.150 126.367 120.200 0.028 0.000 2.279 90 E HA 0.686 5.037 4.350 0.002 0.000 0.252 90 E C -1.369 175.189 176.600 -0.071 0.000 0.894 90 E CA -0.243 56.169 56.400 0.020 0.000 0.785 90 E CB 1.263 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 0.903 121.455 120.570 -0.030 0.000 2.603 91 I HA 0.783 4.954 4.170 0.002 0.000 0.300 91 I C -0.606 175.541 176.117 0.051 0.000 1.017 91 I CA -1.479 59.792 61.300 -0.049 0.000 1.098 91 I CB 2.412 40.396 38.000 -0.027 0.000 1.279 91 I HN 0.378 nan 8.210 nan 0.000 0.437 92 V N 6.100 126.012 119.914 -0.004 0.000 2.711 92 V HA 0.503 4.624 4.120 0.002 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 3.836 124.487 120.570 0.135 0.000 2.531 93 I HA 0.637 4.808 4.170 0.002 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 1.565 39.669 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 3.596 3.960 0.002 0.000 0.282 94 G HA3 -0.365 3.596 3.960 0.002 0.000 0.282 94 G C 0.338 175.277 174.900 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 5.165 4.640 0.002 0.000 0.229 95 D C 0.565 176.909 176.300 0.074 0.000 1.202 95 D CA 1.053 55.089 54.000 0.059 0.000 0.828 95 D CB -0.377 40.451 40.800 0.046 0.000 1.008 95 D HN 0.934 nan 8.370 nan 0.000 0.493 96 E N -0.554 119.700 120.200 0.091 0.000 2.244 96 E HA 0.438 4.789 4.350 0.002 0.000 0.260 96 E C -1.239 175.459 176.600 0.164 0.000 0.884 96 E CA -0.778 55.687 56.400 0.109 0.000 0.777 96 E CB 1.404 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 5.178 4.556 0.001 0.000 0.348 97 H C -0.567 174.781 175.328 0.033 0.000 1.113 97 H CA -1.085 54.990 56.048 0.045 0.000 1.195 97 H CB 1.380 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 1.220 121.961 120.570 0.285 0.000 3.042 98 I HA 0.627 4.798 4.170 0.002 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 3.257 118.900 115.700 -0.096 0.000 2.584 99 S HA 0.606 5.077 4.470 0.002 0.000 0.280 99 S C -1.445 173.322 174.600 0.280 0.000 1.162 99 S CA -0.518 57.676 58.200 -0.011 0.000 0.951 99 S CB 0.709 63.922 63.200 0.020 0.000 1.108 99 S HN 0.628 nan 8.310 nan 0.000 0.464 100 F N 1.732 121.677 119.950 -0.008 0.000 2.541 100 F HA 0.652 5.180 4.527 0.002 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 4.867 4.350 0.002 0.000 0.303 101 T C -0.674 174.112 174.700 0.143 0.000 0.997 101 T CA -0.592 61.592 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 1.360 116.014 114.554 0.166 0.000 2.731 102 T HA 0.687 5.038 4.350 0.002 0.000 0.300 102 T C -0.688 174.086 174.700 0.124 0.000 1.283 102 T CA -0.934 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 5.325 4.470 0.002 0.000 0.298 103 S C 0.188 174.819 174.600 0.053 0.000 1.111 103 S CA -0.773 57.460 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 0.518 120.933 120.400 0.025 0.000 2.187 104 K HA 0.638 4.959 4.320 0.002 0.000 0.247 104 K C 0.376 176.965 176.600 -0.018 0.000 1.019 104 K CA -0.031 56.266 56.287 0.016 0.000 0.893 104 K CB -0.585 31.919 32.500 0.008 0.000 1.025 104 K HN 0.851 nan 8.250 nan 0.000 0.500 109 V N -0.494 119.386 119.914 -0.057 0.000 2.535 109 V HA 0.149 4.270 4.120 0.002 0.000 0.246 109 V C 2.122 178.184 176.094 -0.053 0.000 1.045 109 V CA 3.372 65.644 62.300 -0.047 0.000 1.058 109 V CB -0.936 30.865 31.823 -0.036 0.000 0.689 109 V HN 0.868 nan 8.190 nan 0.000 0.461 110 D N -0.297 120.064 120.400 -0.066 0.000 2.149 110 D HA -0.104 4.537 4.640 0.002 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 1.462 121.315 119.914 -0.101 0.000 2.488 111 V HA -0.147 3.975 4.120 0.002 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 31.304 31.823 -0.128 0.000 0.679 111 V HN 0.465 nan 8.190 nan 0.000 0.458 112 N N 1.319 119.983 118.700 -0.059 0.000 2.084 112 N HA -0.182 4.559 4.740 0.002 0.000 0.190 112 N C 2.049 177.541 175.510 -0.030 0.000 1.030 112 N CA 2.077 55.104 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 4.494 4.340 0.002 0.000 0.213 113 R C 1.466 177.757 176.300 -0.017 0.000 1.068 113 R CA 1.230 57.317 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 -0.017 115.667 115.700 -0.027 0.000 2.603 114 S HA 0.489 4.960 4.470 0.002 0.000 0.268 114 S C 1.899 176.505 174.600 0.011 0.000 1.317 114 S CA 0.217 58.408 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 0.740 nan 8.310 nan 0.000 0.539 115 K N 0.192 120.619 120.400 0.046 0.000 2.015 115 K HA 0.052 4.373 4.320 0.002 0.000 0.220 115 K C 0.924 177.564 176.600 0.066 0.000 1.055 115 K CA 2.447 58.771 56.287 0.061 0.000 0.951 115 K CB -1.907 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 1.091 121.557 120.400 0.110 0.000 2.472 116 D HA 0.436 5.077 4.640 0.002 0.000 0.234 116 D C -1.553 174.758 176.300 0.020 0.000 1.088 116 D CA -0.932 53.132 54.000 0.107 0.000 0.882 116 D CB 1.201 42.140 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 1.430 178.702 177.300 -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 0.703 120.903 120.200 0.001 0.000 2.204 118 E HA -0.037 4.314 4.350 0.002 0.000 0.194 118 E C 2.296 178.934 176.600 0.062 0.000 0.989 118 E CA 1.338 57.750 56.400 0.020 0.000 0.824 118 E CB -1.820 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 0.429 109.296 108.800 0.112 0.000 2.404 119 G HA2 -0.092 3.869 3.960 0.002 0.000 0.214 119 G HA3 -0.092 3.869 3.960 0.002 0.000 0.214 119 G C 1.829 176.676 174.900 -0.089 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 4.322 4.340 0.002 0.000 0.208 120 L C 3.159 179.984 176.870 -0.074 0.000 1.085 120 L CA 0.791 55.288 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 4.138 4.340 0.002 0.000 0.235 121 R C 2.515 178.650 176.300 -0.275 0.000 1.127 121 R CA 1.708 57.729 56.100 -0.131 0.000 0.968 121 R CB -0.742 29.440 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 4.406 4.460 0.002 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 -1.116 26.738 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 4.420 4.527 0.002 0.000 0.296 123 F C 2.192 178.074 175.800 0.136 0.000 1.122 123 F CA 2.259 60.364 58.000 0.176 0.000 1.201 123 F CB -1.524 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 4.379 4.550 0.002 0.000 0.293 124 Y C 1.728 177.621 175.900 -0.012 0.000 1.144 124 Y CA 1.166 59.127 58.100 -0.232 0.000 1.321 124 Y CB -1.538 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 4.492 4.550 0.002 0.000 0.292 125 Y C 2.160 177.889 175.900 -0.284 0.000 1.115 125 Y CA 0.273 58.056 58.100 -0.529 0.000 1.208 125 Y CB 0.292 38.472 38.460 -0.466 0.000 1.046 125 Y HN 0.333 nan 8.280 nan 0.000 0.552 126 L N -0.645 120.539 121.223 -0.064 0.000 2.072 126 L HA -0.126 4.215 4.340 0.002 0.000 0.205 126 L C 2.061 178.820 176.870 -0.186 0.000 1.079 126 L CA 1.173 55.956 54.840 -0.095 0.000 0.752 126 L CB -0.702 41.353 42.059 -0.007 0.000 0.906 126 L HN -0.070 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 3.725 4.120 0.002 0.000 0.250 127 V C 2.600 178.517 176.094 -0.294 0.000 1.060 127 V CA 2.297 64.353 62.300 -0.407 0.000 1.042 127 V CB -0.733 30.782 31.823 -0.514 0.000 0.650 127 V HN 0.586 nan 8.190 nan 0.000 0.450 128 Q N -0.809 118.877 119.800 -0.191 0.000 2.124 128 Q HA -0.259 4.082 4.340 0.002 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 -0.226 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 0.088 120.353 120.400 -0.226 0.000 2.178 129 D HA -0.100 4.541 4.640 0.002 0.000 0.201 129 D C 1.601 177.760 176.300 -0.235 0.000 0.980 129 D CA 0.856 54.725 54.000 -0.218 0.000 0.842 129 D CB 0.154 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 -0.237 120.836 121.223 -0.249 0.000 2.168 130 L HA 0.032 4.373 4.340 0.002 0.000 0.203 130 L C 2.314 178.925 176.870 -0.433 0.000 1.078 130 L CA 0.545 55.229 54.840 -0.260 0.000 0.780 130 L CB -0.248 41.731 42.059 -0.134 0.000 0.939 130 L HN -0.110 nan 8.230 nan 0.000 0.451 131 K N -0.222 119.893 120.400 -0.476 0.000 2.020 131 K HA -0.250 4.071 4.320 0.002 0.000 0.212 131 K C 2.281 178.168 176.600 -1.189 0.000 1.050 131 K CA 1.964 57.722 56.287 -0.880 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 -0.604 0.000 2.411 132 C HA -0.115 4.346 4.460 0.002 0.000 0.279 132 C C 2.513 177.336 174.990 -0.279 0.000 1.288 132 C CA 0.477 59.287 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 0.321 121.353 121.223 -0.319 0.000 2.049 133 L HA 0.035 4.376 4.340 0.002 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 -1.063 40.876 42.059 -0.201 0.000 0.907 133 L HN 0.182 nan 8.230 nan 0.000 0.439 134 V N -0.213 119.478 119.914 -0.371 0.000 2.568 134 V HA -0.311 3.810 4.120 0.002 0.000 0.253 134 V C 2.394 178.377 176.094 -0.185 0.000 1.072 134 V CA 1.984 64.056 62.300 -0.380 0.000 1.084 134 V CB -0.861 30.391 31.823 -0.951 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 4.418 4.527 0.002 0.000 0.295 135 F C 2.665 178.371 175.800 -0.158 0.000 1.091 135 F CA 0.822 58.672 58.000 -0.250 0.000 1.308 135 F CB -0.228 38.678 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 4.347 4.470 0.002 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 4.191 4.340 0.002 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 3.973 4.170 0.002 0.000 0.242 138 I C 2.611 178.801 176.117 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 0.530 109.362 108.800 0.054 0.000 2.564 139 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 139 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 139 G C 1.665 176.580 174.900 0.026 0.000 1.120 139 G CA 0.543 45.670 45.100 0.045 0.000 0.752 139 G HN 0.368 nan 8.290 nan 0.000 0.558 140 L N -2.372 118.848 121.223 -0.006 0.000 2.624 140 L HA 0.278 4.620 4.340 0.002 0.000 0.222 140 L C 2.224 179.050 176.870 -0.074 0.000 1.046 140 L CA 0.025 54.848 54.840 -0.028 0.000 0.872 140 L CB -0.058 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 0.068 118.920 119.070 -0.365 0.000 2.457 141 H HA -0.009 4.548 4.556 0.002 0.000 0.294 141 H C 0.968 175.699 175.328 -0.994 0.000 1.064 141 H CA 1.495 57.078 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 -1.920 118.093 119.950 0.104 0.000 2.856 142 F HA 0.249 4.777 4.527 0.001 0.000 0.338 142 F C 0.695 176.511 175.800 0.027 0.000 1.100 142 F CA -0.370 57.656 58.000 0.043 0.000 1.150 142 F CB 0.771 39.809 39.000 0.064 0.000 1.101 142 F HN -0.243 nan 8.300 nan 0.000 0.548 143 K N 0.854 121.327 120.400 0.123 0.000 3.339 143 K HA -0.152 4.169 4.320 0.002 0.000 0.299 143 K C -0.685 175.960 176.600 0.075 0.000 1.270 143 K CA 0.997 57.330 56.287 0.078 0.000 0.875 143 K CB -1.771 30.765 32.500 0.060 0.000 1.298 143 K HN 0.415 nan 8.250 nan 0.000 0.485 144 I N -3.569 117.058 120.570 0.093 0.000 2.739 144 I HA 0.739 4.910 4.170 0.002 0.000 0.288 144 I C -0.019 176.118 176.117 0.033 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 4.497 124.877 120.400 -0.033 0.000 2.267 145 K HA 1.013 5.334 4.320 0.002 0.000 0.236 145 K C -2.445 174.079 176.600 -0.126 0.000 1.030 145 K CA -0.645 55.560 56.287 -0.138 0.000 0.930 145 K CB 0.232 32.607 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 0.752 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 4.171 4.170 0.002 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