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 1tw9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAGECARQ VFALADQKYE DVRLTQETFV PLKATFPFGQ DATA SEQUENCE VPVLEVDGQQ LAQSQAICRY LAKTFGFAGA TPFESALIDS LADAYTDYRA DATA SEQUENCE EMKTYYXXXX XXXXXXXXKP KTDVLLPART KFLGFITKFL KKNSSGFLVG DATA SEQUENCE DKISWVDLLV AEHVADMTNR VPEYIEGFPE VKAHMERIQQ TPRIKKWIET DATA SEQUENCE RPETPF 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 V N 3.876 123.794 119.914 0.007 0.000 2.720 2 V HA 0.022 4.131 4.120 -0.018 0.000 0.307 2 V C -0.282 175.746 176.094 -0.110 0.000 1.071 2 V CA 0.741 62.989 62.300 -0.087 0.000 1.199 2 V CB 0.181 31.910 31.823 -0.158 0.000 0.900 2 V HN 0.808 nan 8.190 nan 0.000 0.494 3 H N 6.562 125.481 119.070 -0.251 0.000 2.511 3 H HA 0.392 4.937 4.556 -0.018 0.000 0.328 3 H C -1.732 173.463 175.328 -0.221 0.000 1.044 3 H CA -0.544 55.411 56.048 -0.155 0.000 1.212 3 H CB 1.121 30.843 29.762 -0.067 0.000 1.428 3 H HN 0.709 nan 8.280 nan 0.000 0.483 4 Y N 3.530 123.572 120.300 -0.430 0.000 2.352 4 Y HA 0.261 4.797 4.550 -0.024 0.000 0.339 4 Y C 0.083 175.741 175.900 -0.403 0.000 0.992 4 Y CA -0.749 57.211 58.100 -0.233 0.000 1.100 4 Y CB 1.704 40.127 38.460 -0.062 0.000 1.192 4 Y HN 0.502 nan 8.280 nan 0.000 0.458 5 K N 3.668 124.078 120.400 0.016 0.000 2.463 5 K HA 0.623 4.932 4.320 -0.018 0.000 0.255 5 K C -2.161 174.552 176.600 0.188 0.000 0.942 5 K CA -0.829 55.506 56.287 0.079 0.000 0.814 5 K CB 1.229 33.811 32.500 0.138 0.000 1.122 5 K HN 0.633 nan 8.250 nan 0.000 0.425 6 L N 3.516 124.881 121.223 0.237 0.000 2.305 6 L HA 0.484 4.813 4.340 -0.018 0.000 0.284 6 L C -1.150 175.831 176.870 0.185 0.000 1.013 6 L CA 0.195 55.166 54.840 0.218 0.000 0.819 6 L CB 1.970 44.181 42.059 0.253 0.000 1.227 6 L HN 0.652 nan 8.230 nan 0.000 0.417 7 T N 5.129 119.759 114.554 0.127 0.000 2.771 7 T HA 0.533 4.872 4.350 -0.018 0.000 0.281 7 T C -1.326 173.406 174.700 0.053 0.000 0.982 7 T CA -0.040 62.113 62.100 0.088 0.000 0.978 7 T CB 0.766 69.679 68.868 0.076 0.000 0.930 7 T HN 0.533 nan 8.240 nan 0.000 0.447 8 Y N 2.155 122.382 120.300 -0.122 0.000 2.900 8 Y HA 0.611 5.151 4.550 -0.016 0.000 0.318 8 Y C -1.461 174.307 175.900 -0.221 0.000 1.457 8 Y CA -2.131 55.817 58.100 -0.253 0.000 1.082 8 Y CB 0.710 39.117 38.460 -0.089 0.000 1.419 8 Y HN 0.506 nan 8.280 nan 0.000 0.459 9 F N 1.462 120.895 119.950 -0.862 0.000 2.435 9 F HA 0.182 4.698 4.527 -0.017 0.000 0.316 9 F C 0.873 176.579 175.800 -0.157 0.000 1.220 9 F CA -0.261 57.457 58.000 -0.469 0.000 1.241 9 F CB 0.114 38.814 39.000 -0.500 0.000 1.234 9 F HN 0.400 nan 8.300 nan 0.000 0.569 10 N N 0.675 119.496 118.700 0.201 0.000 2.739 10 N HA 0.413 5.142 4.740 -0.018 0.000 0.266 10 N C -0.519 174.931 175.510 -0.100 0.000 1.168 10 N CA 0.208 53.312 53.050 0.090 0.000 1.055 10 N CB -0.388 38.155 38.487 0.094 0.000 1.393 10 N HN 0.777 nan 8.380 nan 0.000 0.514 11 G N 1.352 110.025 108.800 -0.212 0.000 2.489 11 G HA2 0.179 4.128 3.960 -0.018 0.000 0.291 11 G HA3 0.179 4.128 3.960 -0.018 0.000 0.291 11 G C 0.161 174.932 174.900 -0.214 0.000 1.487 11 G CA -0.709 43.933 45.100 -0.764 0.000 0.795 11 G HN 0.344 nan 8.290 nan 0.000 0.513 12 R N -0.008 120.350 120.500 -0.236 0.000 2.054 12 R HA 0.369 4.698 4.340 -0.018 0.000 0.223 12 R C 2.105 178.503 176.300 0.164 0.000 1.176 12 R CA 1.302 57.431 56.100 0.049 0.000 0.934 12 R CB -0.821 29.516 30.300 0.062 0.000 0.828 12 R HN 1.473 nan 8.270 nan 0.000 0.441 13 G N 0.325 109.282 108.800 0.262 0.000 2.594 13 G HA2 -0.405 3.544 3.960 -0.018 0.000 0.297 13 G HA3 -0.405 3.544 3.960 -0.018 0.000 0.297 13 G C 0.723 175.710 174.900 0.145 0.000 1.273 13 G CA 0.553 45.933 45.100 0.467 0.000 0.974 13 G HN 0.561 nan 8.290 nan 0.000 0.552 14 A N -0.124 122.689 122.820 -0.012 0.000 2.206 14 A HA 0.465 4.774 4.320 -0.018 0.000 0.211 14 A C 2.500 179.749 177.584 -0.558 0.000 1.158 14 A CA 1.814 53.713 52.037 -0.230 0.000 0.761 14 A CB -0.533 18.420 19.000 -0.079 0.000 0.801 14 A HN 2.029 nan 8.150 nan 0.000 0.473 15 G N -0.735 107.459 108.800 -1.011 0.000 2.777 15 G HA2 0.025 3.974 3.960 -0.018 0.000 0.211 15 G HA3 0.025 3.974 3.960 -0.018 0.000 0.211 15 G C 1.259 176.023 174.900 -0.226 0.000 1.149 15 G CA 0.852 45.561 45.100 -0.651 0.000 0.785 15 G HN 0.510 nan 8.290 nan 0.000 0.536 16 E N -0.146 119.982 120.200 -0.119 0.000 2.158 16 E HA -0.066 4.273 4.350 -0.018 0.000 0.191 16 E C 2.229 178.817 176.600 -0.021 0.000 0.982 16 E CA 0.697 57.112 56.400 0.026 0.000 0.823 16 E CB -0.734 29.031 29.700 0.109 0.000 0.766 16 E HN 0.213 nan 8.360 nan 0.000 0.468 17 C N -0.085 119.181 119.300 -0.056 0.000 2.429 17 C HA 0.053 4.502 4.460 -0.018 0.000 0.277 17 C C 2.716 177.602 174.990 -0.172 0.000 1.262 17 C CA 1.340 60.318 59.018 -0.066 0.000 1.733 17 C CB -1.276 26.462 27.740 -0.003 0.000 2.010 17 C HN 0.563 nan 8.230 nan 0.000 0.483 18 A N 0.476 123.154 122.820 -0.237 0.000 1.902 18 A HA -0.156 4.153 4.320 -0.018 0.000 0.217 18 A C 2.321 179.616 177.584 -0.482 0.000 1.181 18 A CA 1.505 53.304 52.037 -0.397 0.000 0.623 18 A CB -0.635 18.156 19.000 -0.349 0.000 0.818 18 A HN 0.741 nan 8.150 nan 0.000 0.443 19 R N -0.661 119.645 120.500 -0.324 0.000 2.096 19 R HA -0.140 4.189 4.340 -0.018 0.000 0.235 19 R C 2.355 178.309 176.300 -0.576 0.000 1.127 19 R CA 1.622 57.472 56.100 -0.415 0.000 0.968 19 R CB -0.289 29.875 30.300 -0.226 0.000 0.861 19 R HN 0.686 nan 8.270 nan 0.000 0.440 20 Q N -0.042 119.516 119.800 -0.403 0.000 2.187 20 Q HA -0.046 4.283 4.340 -0.018 0.000 0.199 20 Q C 2.200 177.997 176.000 -0.338 0.000 0.957 20 Q CA 0.887 56.481 55.803 -0.349 0.000 0.857 20 Q CB 0.208 28.869 28.738 -0.129 0.000 0.929 20 Q HN 0.147 nan 8.270 nan 0.000 0.453 21 V N 0.468 120.170 119.914 -0.354 0.000 2.343 21 V HA -0.247 3.861 4.120 -0.018 0.000 0.247 21 V C 1.850 177.705 176.094 -0.398 0.000 1.051 21 V CA 1.701 63.784 62.300 -0.361 0.000 1.036 21 V CB -0.557 31.052 31.823 -0.356 0.000 0.654 21 V HN 0.247 nan 8.190 nan 0.000 0.451 22 F N 0.880 120.542 119.950 -0.481 0.000 2.095 22 F HA -0.157 4.361 4.527 -0.015 0.000 0.298 22 F C 2.458 178.005 175.800 -0.422 0.000 1.104 22 F CA 1.339 59.007 58.000 -0.553 0.000 1.232 22 F CB -1.305 37.249 39.000 -0.743 0.000 0.987 22 F HN 0.099 nan 8.300 nan 0.000 0.475 23 A N 0.041 122.721 122.820 -0.233 0.000 1.883 23 A HA -0.188 4.121 4.320 -0.018 0.000 0.217 23 A C 2.341 179.830 177.584 -0.158 0.000 1.186 23 A CA 1.547 53.465 52.037 -0.197 0.000 0.624 23 A CB -1.196 17.640 19.000 -0.273 0.000 0.822 23 A HN 0.408 nan 8.150 nan 0.000 0.444 24 L N -0.944 120.136 121.223 -0.238 0.000 2.079 24 L HA -0.210 4.119 4.340 -0.018 0.000 0.210 24 L C 2.745 179.539 176.870 -0.126 0.000 1.081 24 L CA 1.298 55.972 54.840 -0.277 0.000 0.752 24 L CB -0.328 41.344 42.059 -0.645 0.000 0.896 24 L HN 0.464 nan 8.230 nan 0.000 0.433 25 A N -1.335 121.412 122.820 -0.121 0.000 2.208 25 A HA -0.123 4.186 4.320 -0.018 0.000 0.209 25 A C 0.783 178.268 177.584 -0.164 0.000 1.161 25 A CA 0.669 52.623 52.037 -0.139 0.000 0.782 25 A CB -0.284 18.274 19.000 -0.736 0.000 0.816 25 A HN 0.588 nan 8.150 nan 0.000 0.477 26 D N -1.185 119.146 120.400 -0.115 0.000 2.697 26 D HA -0.182 4.447 4.640 -0.018 0.000 0.235 26 D C -0.072 176.178 176.300 -0.083 0.000 1.167 26 D CA 1.278 55.238 54.000 -0.066 0.000 0.656 26 D CB -1.190 39.598 40.800 -0.019 0.000 1.025 26 D HN 0.606 nan 8.370 nan 0.000 0.419 27 Q N 0.950 120.670 119.800 -0.133 0.000 2.333 27 Q HA 0.387 4.716 4.340 -0.018 0.000 0.265 27 Q C -0.566 175.408 176.000 -0.044 0.000 0.989 27 Q CA -0.617 55.126 55.803 -0.100 0.000 0.842 27 Q CB 0.899 29.487 28.738 -0.250 0.000 1.262 27 Q HN 0.194 nan 8.270 nan 0.000 0.451 28 K N 3.179 123.573 120.400 -0.010 0.000 2.382 28 K HA 0.268 4.577 4.320 -0.018 0.000 0.275 28 K C -0.814 175.742 176.600 -0.073 0.000 1.009 28 K CA 0.021 56.279 56.287 -0.049 0.000 0.970 28 K CB 0.341 32.826 32.500 -0.024 0.000 0.934 28 K HN 0.691 nan 8.250 nan 0.000 0.479 29 Y N -1.933 118.144 120.300 -0.372 0.000 2.624 29 Y HA 0.268 4.809 4.550 -0.015 0.000 0.334 29 Y C -1.168 174.568 175.900 -0.272 0.000 1.155 29 Y CA -1.439 56.388 58.100 -0.456 0.000 1.046 29 Y CB 1.046 38.877 38.460 -1.049 0.000 1.316 29 Y HN 0.555 nan 8.280 nan 0.000 0.457 30 E N 1.773 121.865 120.200 -0.180 0.000 2.105 30 E HA 0.138 4.477 4.350 -0.018 0.000 0.285 30 E C -1.347 175.231 176.600 -0.036 0.000 1.055 30 E CA -0.389 55.938 56.400 -0.120 0.000 0.843 30 E CB 0.482 30.200 29.700 0.030 0.000 1.067 30 E HN 0.639 nan 8.360 nan 0.000 0.398 31 D N 4.573 124.884 120.400 -0.150 0.000 2.485 31 D HA 0.157 4.786 4.640 -0.018 0.000 0.221 31 D C -1.233 175.125 176.300 0.097 0.000 1.112 31 D CA -0.471 53.556 54.000 0.045 0.000 0.911 31 D CB 0.729 41.498 40.800 -0.052 0.000 1.019 31 D HN 0.096 nan 8.370 nan 0.000 0.516 32 V N 5.226 125.222 119.914 0.138 0.000 2.383 32 V HA 0.424 4.533 4.120 -0.018 0.000 0.275 32 V C 0.479 176.651 176.094 0.131 0.000 1.036 32 V CA -0.499 61.874 62.300 0.122 0.000 0.889 32 V CB 1.115 33.016 31.823 0.131 0.000 0.985 32 V HN 0.361 nan 8.190 nan 0.000 0.459 33 R N 5.394 125.965 120.500 0.118 0.000 2.409 33 R HA 0.633 4.962 4.340 -0.018 0.000 0.313 33 R C -1.230 175.143 176.300 0.122 0.000 0.953 33 R CA -0.563 55.608 56.100 0.119 0.000 0.849 33 R CB 1.678 32.050 30.300 0.120 0.000 1.171 33 R HN 0.590 nan 8.270 nan 0.000 0.458 34 L N 2.547 123.847 121.223 0.128 0.000 2.309 34 L HA 0.419 4.748 4.340 -0.018 0.000 0.282 34 L C 0.962 177.997 176.870 0.274 0.000 1.036 34 L CA -0.862 54.093 54.840 0.191 0.000 0.806 34 L CB 1.741 43.921 42.059 0.202 0.000 1.220 34 L HN 0.679 nan 8.230 nan 0.000 0.429 35 T N -1.643 113.047 114.554 0.226 0.000 2.802 35 T HA -0.010 4.329 4.350 -0.018 0.000 0.305 35 T C 0.790 175.667 174.700 0.295 0.000 1.053 35 T CA -0.434 61.791 62.100 0.209 0.000 1.058 35 T CB 1.213 70.161 68.868 0.134 0.000 0.988 35 T HN 0.595 nan 8.240 nan 0.000 0.539 36 Q N 0.671 120.565 119.800 0.157 0.000 2.112 36 Q HA -0.179 4.150 4.340 -0.018 0.000 0.206 36 Q C 1.962 178.122 176.000 0.267 0.000 0.987 36 Q CA 2.171 58.073 55.803 0.166 0.000 0.858 36 Q CB -0.570 28.139 28.738 -0.049 0.000 0.905 36 Q HN 0.887 nan 8.270 nan 0.000 0.420 37 E N -1.304 118.997 120.200 0.168 0.000 2.106 37 E HA -0.081 4.258 4.350 -0.018 0.000 0.192 37 E C 1.931 178.624 176.600 0.155 0.000 0.984 37 E CA 1.592 58.075 56.400 0.137 0.000 0.806 37 E CB -0.232 29.519 29.700 0.084 0.000 0.750 37 E HN 0.337 nan 8.360 nan 0.000 0.458 38 T N 0.560 115.227 114.554 0.187 0.000 2.821 38 T HA -0.110 4.229 4.350 -0.018 0.000 0.267 38 T C 1.442 176.279 174.700 0.229 0.000 1.046 38 T CA 0.870 63.076 62.100 0.178 0.000 1.139 38 T CB -0.333 68.641 68.868 0.178 0.000 0.871 38 T HN 0.190 nan 8.240 nan 0.000 0.454 39 F N 2.151 122.219 119.950 0.197 0.000 2.102 39 F HA -0.121 4.394 4.527 -0.019 0.000 0.298 39 F C 2.153 178.079 175.800 0.210 0.000 1.105 39 F CA 0.699 58.851 58.000 0.253 0.000 1.239 39 F CB -0.771 38.455 39.000 0.377 0.000 0.991 39 F HN -0.106 nan 8.300 nan 0.000 0.474 40 V N 2.371 122.290 119.914 0.010 0.000 2.231 40 V HA -0.295 3.814 4.120 -0.018 0.000 0.250 40 V C -0.222 175.751 176.094 -0.200 0.000 1.058 40 V CA 2.761 64.985 62.300 -0.127 0.000 1.022 40 V CB -2.145 29.705 31.823 0.045 0.000 0.640 40 V HN 0.323 nan 8.190 nan 0.000 0.445 41 P HA -0.056 nan 4.420 nan 0.000 0.233 41 P C 1.494 178.682 177.300 -0.187 0.000 1.167 41 P CA 1.188 64.216 63.100 -0.119 0.000 0.770 41 P CB -0.010 31.652 31.700 -0.063 0.000 0.837 42 L N -0.932 120.143 121.223 -0.247 0.000 2.567 42 L HA 0.120 4.449 4.340 -0.018 0.000 0.225 42 L C 2.379 178.908 176.870 -0.570 0.000 1.119 42 L CA 0.309 54.919 54.840 -0.383 0.000 0.871 42 L CB -0.445 41.458 42.059 -0.259 0.000 1.036 42 L HN -0.104 nan 8.230 nan 0.000 0.459 43 K N 0.984 121.112 120.400 -0.453 0.000 2.044 43 K HA -0.210 4.099 4.320 -0.018 0.000 0.210 43 K C 2.134 178.624 176.600 -0.182 0.000 1.049 43 K CA 1.723 57.835 56.287 -0.292 0.000 0.927 43 K CB -0.250 32.076 32.500 -0.290 0.000 0.713 43 K HN 0.308 nan 8.250 nan 0.000 0.443 44 A N 0.970 123.663 122.820 -0.211 0.000 2.178 44 A HA -0.121 4.188 4.320 -0.018 0.000 0.218 44 A C 2.036 179.485 177.584 -0.226 0.000 1.157 44 A CA 1.867 53.807 52.037 -0.162 0.000 0.689 44 A CB -0.754 18.166 19.000 -0.133 0.000 0.787 44 A HN 0.516 nan 8.150 nan 0.000 0.465 45 T N -3.583 110.720 114.554 -0.418 0.000 3.100 45 T HA 0.293 4.632 4.350 -0.018 0.000 0.253 45 T C 0.279 174.717 174.700 -0.437 0.000 1.118 45 T CA -0.189 61.632 62.100 -0.465 0.000 1.058 45 T CB -0.507 68.019 68.868 -0.570 0.000 0.953 45 T HN 0.203 nan 8.240 nan 0.000 0.515 46 F N 1.272 121.189 119.950 -0.056 0.000 2.425 46 F HA 0.440 4.956 4.527 -0.019 0.000 0.331 46 F C -1.405 174.321 175.800 -0.124 0.000 1.085 46 F CA -3.081 54.893 58.000 -0.044 0.000 1.028 46 F CB 1.552 40.577 39.000 0.041 0.000 1.177 46 F HN -0.183 nan 8.300 nan 0.000 0.487 47 P HA -0.158 nan 4.420 nan 0.000 0.216 47 P C 0.236 177.080 177.300 -0.760 0.000 1.150 47 P CA 1.720 64.525 63.100 -0.493 0.000 0.837 47 P CB 0.055 31.358 31.700 -0.661 0.000 0.786 48 F N -3.269 116.761 119.950 0.133 0.000 2.791 48 F HA 0.458 4.973 4.527 -0.021 0.000 0.316 48 F C 1.330 177.222 175.800 0.152 0.000 1.134 48 F CA -0.137 57.929 58.000 0.110 0.000 1.222 48 F CB 0.132 39.182 39.000 0.083 0.000 1.034 48 F HN -0.103 nan 8.300 nan 0.000 0.516 49 G N 0.869 109.836 108.800 0.278 0.000 2.153 49 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.252 49 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.252 49 G C -0.118 175.043 174.900 0.435 0.000 0.994 49 G CA 0.121 45.397 45.100 0.294 0.000 0.698 49 G HN 0.443 nan 8.290 nan 0.000 0.521 50 Q N -1.552 118.499 119.800 0.418 0.000 2.501 50 Q HA 0.700 5.029 4.340 -0.018 0.000 0.288 50 Q C -0.203 175.814 176.000 0.027 0.000 1.051 50 Q CA -0.716 55.289 55.803 0.336 0.000 0.788 50 Q CB 3.000 31.886 28.738 0.246 0.000 1.469 50 Q HN 0.782 nan 8.270 nan 0.000 0.416 51 V N -1.891 117.938 119.914 -0.143 0.000 2.815 51 V HA 0.774 4.883 4.120 -0.018 0.000 0.314 51 V C -2.596 173.521 176.094 0.038 0.000 1.064 51 V CA -2.268 59.870 62.300 -0.270 0.000 0.952 51 V CB 1.330 32.791 31.823 -0.602 0.000 1.020 51 V HN 0.641 nan 8.190 nan 0.000 0.439 52 P HA 0.557 nan 4.420 nan 0.000 0.279 52 P C -1.130 176.121 177.300 -0.080 0.000 1.252 52 P CA -0.459 62.630 63.100 -0.018 0.000 0.811 52 P CB 1.875 33.501 31.700 -0.125 0.000 1.035 53 V N 2.329 122.183 119.914 -0.099 0.000 2.638 53 V HA 0.281 4.390 4.120 -0.018 0.000 0.306 53 V C -0.115 176.000 176.094 0.035 0.000 1.052 53 V CA -0.799 61.482 62.300 -0.031 0.000 0.885 53 V CB 1.876 33.685 31.823 -0.023 0.000 0.999 53 V HN 0.418 nan 8.190 nan 0.000 0.424 54 L N 3.991 125.244 121.223 0.050 0.000 2.289 54 L HA 0.596 4.925 4.340 -0.018 0.000 0.285 54 L C -0.015 176.918 176.870 0.104 0.000 1.049 54 L CA 0.439 55.339 54.840 0.099 0.000 0.804 54 L CB 1.242 43.353 42.059 0.086 0.000 1.195 54 L HN 0.706 nan 8.230 nan 0.000 0.428 55 E N 3.849 124.136 120.200 0.145 0.000 2.171 55 E HA 0.476 4.815 4.350 -0.018 0.000 0.271 55 E C -1.370 175.314 176.600 0.139 0.000 0.916 55 E CA -0.780 55.693 56.400 0.122 0.000 0.774 55 E CB 2.266 32.051 29.700 0.141 0.000 1.128 55 E HN 0.394 nan 8.360 nan 0.000 0.403 56 V N 3.580 123.542 119.914 0.079 0.000 2.350 56 V HA 0.083 4.192 4.120 -0.018 0.000 0.285 56 V C -0.372 175.719 176.094 -0.006 0.000 1.014 56 V CA -0.692 61.622 62.300 0.024 0.000 0.831 56 V CB 1.169 33.029 31.823 0.062 0.000 1.000 56 V HN 0.765 nan 8.190 nan 0.000 0.433 57 D N 4.433 124.831 120.400 -0.004 0.000 2.701 57 D HA -0.195 4.434 4.640 -0.018 0.000 0.235 57 D C 1.390 177.712 176.300 0.036 0.000 1.155 57 D CA 1.893 55.907 54.000 0.025 0.000 0.649 57 D CB -1.072 39.718 40.800 -0.017 0.000 1.050 57 D HN 1.391 nan 8.370 nan 0.000 0.425 58 G N -1.169 107.678 108.800 0.077 0.000 2.162 58 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.260 58 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.260 58 G C 0.064 174.984 174.900 0.033 0.000 0.976 58 G CA 0.257 45.393 45.100 0.060 0.000 0.655 58 G HN 0.379 nan 8.290 nan 0.000 0.533 59 Q N 0.468 120.280 119.800 0.020 0.000 2.290 59 Q HA 0.447 4.776 4.340 -0.018 0.000 0.259 59 Q C 0.380 176.378 176.000 -0.003 0.000 0.941 59 Q CA -0.149 55.651 55.803 -0.004 0.000 0.912 59 Q CB 1.230 29.953 28.738 -0.026 0.000 1.244 59 Q HN 0.655 nan 8.270 nan 0.000 0.441 60 Q N 1.488 121.286 119.800 -0.003 0.000 2.259 60 Q HA 0.492 4.820 4.340 -0.018 0.000 0.249 60 Q C -0.733 175.250 176.000 -0.027 0.000 0.914 60 Q CA -0.516 55.294 55.803 0.012 0.000 0.904 60 Q CB 1.197 29.953 28.738 0.030 0.000 1.213 60 Q HN 0.317 nan 8.270 nan 0.000 0.428 61 L N 1.784 122.992 121.223 -0.026 0.000 2.409 61 L HA 0.733 5.062 4.340 -0.018 0.000 0.272 61 L C -1.506 175.371 176.870 0.013 0.000 0.980 61 L CA -0.242 54.571 54.840 -0.046 0.000 0.826 61 L CB 1.630 43.591 42.059 -0.163 0.000 1.268 61 L HN 0.696 nan 8.230 nan 0.000 0.407 62 A N 3.413 126.283 122.820 0.084 0.000 2.282 62 A HA 0.937 5.246 4.320 -0.018 0.000 0.324 62 A C -1.154 176.497 177.584 0.111 0.000 1.119 62 A CA -0.322 51.793 52.037 0.131 0.000 0.880 62 A CB 0.995 20.165 19.000 0.282 0.000 1.294 62 A HN 0.752 nan 8.150 nan 0.000 0.493 63 Q N -0.378 119.470 119.800 0.079 0.000 2.418 63 Q HA -0.123 4.206 4.340 -0.018 0.000 0.226 63 Q C 0.553 176.532 176.000 -0.035 0.000 1.137 63 Q CA 0.692 56.507 55.803 0.021 0.000 0.438 63 Q CB -1.455 27.275 28.738 -0.014 0.000 0.561 63 Q HN 1.215 nan 8.270 nan 0.000 0.320 64 S N 2.075 117.747 115.700 -0.047 0.000 2.369 64 S HA -0.269 4.190 4.470 -0.018 0.000 0.225 64 S C 1.408 175.943 174.600 -0.109 0.000 1.043 64 S CA 2.317 60.466 58.200 -0.086 0.000 1.074 64 S CB 0.189 63.352 63.200 -0.062 0.000 0.962 64 S HN 0.579 nan 8.310 nan 0.000 0.433 65 Q N 0.023 119.784 119.800 -0.065 0.000 2.167 65 Q HA 0.026 4.355 4.340 -0.018 0.000 0.202 65 Q C 2.527 178.387 176.000 -0.234 0.000 0.970 65 Q CA 1.146 56.885 55.803 -0.106 0.000 0.855 65 Q CB -0.338 28.449 28.738 0.082 0.000 0.911 65 Q HN 0.720 nan 8.270 nan 0.000 0.438 66 A N 1.057 123.795 122.820 -0.136 0.000 1.898 66 A HA -0.152 4.157 4.320 -0.018 0.000 0.216 66 A C 2.020 179.511 177.584 -0.154 0.000 1.181 66 A CA 0.984 52.948 52.037 -0.121 0.000 0.620 66 A CB -0.519 18.447 19.000 -0.057 0.000 0.819 66 A HN 0.265 nan 8.150 nan 0.000 0.442 67 I N -0.731 119.746 120.570 -0.155 0.000 2.179 67 I HA -0.316 3.843 4.170 -0.018 0.000 0.242 67 I C 2.518 178.478 176.117 -0.261 0.000 1.088 67 I CA 1.149 62.361 61.300 -0.146 0.000 1.357 67 I CB -0.470 37.449 38.000 -0.134 0.000 1.051 67 I HN 0.372 nan 8.210 nan 0.000 0.409 68 C N 0.241 119.285 119.300 -0.426 0.000 2.446 68 C HA -0.138 4.311 4.460 -0.018 0.000 0.277 68 C C 2.986 177.407 174.990 -0.949 0.000 1.275 68 C CA 0.792 59.433 59.018 -0.628 0.000 1.727 68 C CB -1.099 26.256 27.740 -0.641 0.000 2.010 68 C HN 0.448 nan 8.230 nan 0.000 0.486 69 R N -0.517 119.302 120.500 -1.136 0.000 2.081 69 R HA -0.187 4.142 4.340 -0.018 0.000 0.235 69 R C 2.279 178.307 176.300 -0.454 0.000 1.131 69 R CA 1.926 57.452 56.100 -0.956 0.000 0.960 69 R CB -0.651 29.318 30.300 -0.551 0.000 0.856 69 R HN 0.654 nan 8.270 nan 0.000 0.436 70 Y N 1.335 121.399 120.300 -0.392 0.000 2.097 70 Y HA -0.252 4.288 4.550 -0.017 0.000 0.282 70 Y C 1.907 177.637 175.900 -0.283 0.000 1.152 70 Y CA 1.981 59.925 58.100 -0.261 0.000 1.136 70 Y CB -0.448 37.897 38.460 -0.192 0.000 0.975 70 Y HN 0.037 nan 8.280 nan 0.000 0.498 71 L N -0.283 120.696 121.223 -0.407 0.000 2.017 71 L HA -0.223 4.106 4.340 -0.018 0.000 0.208 71 L C 2.824 179.507 176.870 -0.311 0.000 1.073 71 L CA 1.230 55.799 54.840 -0.452 0.000 0.745 71 L CB -1.132 40.648 42.059 -0.466 0.000 0.894 71 L HN 0.362 nan 8.230 nan 0.000 0.432 72 A N 0.146 122.801 122.820 -0.275 0.000 1.902 72 A HA -0.227 4.082 4.320 -0.018 0.000 0.217 72 A C 2.334 179.830 177.584 -0.147 0.000 1.181 72 A CA 1.764 53.762 52.037 -0.065 0.000 0.623 72 A CB -0.367 18.575 19.000 -0.097 0.000 0.818 72 A HN 0.319 nan 8.150 nan 0.000 0.443 73 K N -0.982 119.260 120.400 -0.264 0.000 2.057 73 K HA -0.093 4.216 4.320 -0.018 0.000 0.207 73 K C 2.094 178.460 176.600 -0.389 0.000 1.049 73 K CA 1.706 57.836 56.287 -0.261 0.000 0.931 73 K CB -0.382 31.979 32.500 -0.233 0.000 0.714 73 K HN 0.466 nan 8.250 nan 0.000 0.440 74 T N 0.424 114.610 114.554 -0.613 0.000 2.720 74 T HA -0.111 4.228 4.350 -0.018 0.000 0.268 74 T C 1.263 175.472 174.700 -0.820 0.000 1.037 74 T CA 1.339 62.942 62.100 -0.828 0.000 1.144 74 T CB -0.145 67.979 68.868 -1.240 0.000 0.864 74 T HN 0.161 nan 8.240 nan 0.000 0.444 75 F N -0.148 119.612 119.950 -0.318 0.000 2.678 75 F HA 0.418 4.944 4.527 -0.002 0.000 0.305 75 F C 1.714 177.030 175.800 -0.807 0.000 1.090 75 F CA -0.164 57.601 58.000 -0.392 0.000 1.272 75 F CB 0.672 39.553 39.000 -0.198 0.000 1.060 75 F HN 0.262 nan 8.300 nan 0.000 0.576 76 G N 0.289 108.741 108.800 -0.580 0.000 2.131 76 G HA2 -0.280 3.669 3.960 -0.018 0.000 0.201 76 G HA3 -0.280 3.669 3.960 -0.018 0.000 0.201 76 G C 0.085 174.603 174.900 -0.637 0.000 1.000 76 G CA -0.420 44.326 45.100 -0.591 0.000 0.680 76 G HN 0.386 nan 8.290 nan 0.000 0.514 77 F N 0.191 120.147 119.950 0.010 0.000 2.850 77 F HA 0.605 5.128 4.527 -0.006 0.000 0.306 77 F C 1.293 177.168 175.800 0.126 0.000 1.162 77 F CA 0.185 58.202 58.000 0.028 0.000 1.327 77 F CB 1.150 40.169 39.000 0.032 0.000 0.953 77 F HN 0.341 nan 8.300 nan 0.000 0.507 78 A N 0.586 123.517 122.820 0.185 0.000 2.643 78 A HA 0.655 4.964 4.320 -0.018 0.000 0.295 78 A C 0.816 178.465 177.584 0.109 0.000 1.065 78 A CA 0.035 52.217 52.037 0.241 0.000 0.986 78 A CB -0.503 18.620 19.000 0.204 0.000 1.212 78 A HN 0.575 nan 8.150 nan 0.000 0.516 79 G N -1.576 107.259 108.800 0.059 0.000 2.746 79 G HA2 0.287 4.236 3.960 -0.018 0.000 0.685 79 G HA3 0.287 4.236 3.960 -0.018 0.000 0.685 79 G C 0.651 175.560 174.900 0.015 0.000 1.350 79 G CA -0.344 44.774 45.100 0.030 0.000 0.837 79 G HN 1.524 nan 8.290 nan 0.000 0.564 80 A N -0.632 122.201 122.820 0.022 0.000 2.169 80 A HA 0.677 4.986 4.320 -0.018 0.000 0.210 80 A C 1.446 179.046 177.584 0.026 0.000 1.168 80 A CA 2.276 54.321 52.037 0.014 0.000 0.813 80 A CB 0.022 19.032 19.000 0.016 0.000 0.861 80 A HN 2.509 nan 8.150 nan 0.000 0.481 81 T N -5.942 108.642 114.554 0.049 0.000 2.864 81 T HA 0.527 4.866 4.350 -0.018 0.000 0.299 81 T C -2.636 172.115 174.700 0.084 0.000 1.166 81 T CA -1.410 60.729 62.100 0.065 0.000 1.007 81 T CB 1.585 70.506 68.868 0.089 0.000 1.219 81 T HN -0.168 nan 8.240 nan 0.000 0.506 82 P HA -0.016 nan 4.420 nan 0.000 0.216 82 P C 1.097 178.480 177.300 0.138 0.000 1.150 82 P CA 0.778 63.935 63.100 0.096 0.000 0.843 82 P CB -0.085 31.671 31.700 0.093 0.000 0.787 83 F N 0.537 120.499 119.950 0.021 0.000 2.186 83 F HA -0.115 4.395 4.527 -0.028 0.000 0.299 83 F C 2.103 177.922 175.800 0.032 0.000 1.090 83 F CA 1.455 59.470 58.000 0.025 0.000 1.307 83 F CB -0.334 38.679 39.000 0.021 0.000 1.019 83 F HN -0.088 nan 8.300 nan 0.000 0.489 84 E N -1.024 119.271 120.200 0.158 0.000 2.077 84 E HA -0.221 4.118 4.350 -0.018 0.000 0.193 84 E C 2.358 178.950 176.600 -0.014 0.000 0.989 84 E CA 1.299 57.738 56.400 0.064 0.000 0.800 84 E CB -0.406 29.344 29.700 0.083 0.000 0.746 84 E HN 0.266 nan 8.360 nan 0.000 0.452 85 S N 0.116 115.824 115.700 0.014 0.000 2.400 85 S HA -0.164 4.295 4.470 -0.018 0.000 0.232 85 S C 1.976 176.562 174.600 -0.022 0.000 1.025 85 S CA 1.143 59.359 58.200 0.026 0.000 0.993 85 S CB -0.065 63.170 63.200 0.059 0.000 0.808 85 S HN 0.345 nan 8.310 nan 0.000 0.478 86 A N 0.881 123.640 122.820 -0.101 0.000 1.970 86 A HA 0.185 4.494 4.320 -0.018 0.000 0.216 86 A C 2.114 179.555 177.584 -0.237 0.000 1.170 86 A CA 0.839 52.776 52.037 -0.166 0.000 0.645 86 A CB -0.534 18.321 19.000 -0.241 0.000 0.816 86 A HN 0.549 nan 8.150 nan 0.000 0.447 87 L N -0.546 120.500 121.223 -0.296 0.000 2.056 87 L HA -0.166 4.163 4.340 -0.018 0.000 0.207 87 L C 2.442 179.189 176.870 -0.206 0.000 1.078 87 L CA 1.190 55.901 54.840 -0.217 0.000 0.749 87 L CB -0.526 41.465 42.059 -0.114 0.000 0.901 87 L HN 0.361 nan 8.230 nan 0.000 0.433 88 I N -0.099 120.353 120.570 -0.197 0.000 2.163 88 I HA -0.332 3.826 4.170 -0.018 0.000 0.243 88 I C 2.181 178.091 176.117 -0.344 0.000 1.085 88 I CA 1.327 62.440 61.300 -0.312 0.000 1.347 88 I CB -0.445 37.379 38.000 -0.293 0.000 1.044 88 I HN 0.278 nan 8.210 nan 0.000 0.408 89 D N 0.635 120.945 120.400 -0.150 0.000 2.133 89 D HA -0.209 4.420 4.640 -0.018 0.000 0.192 89 D C 2.383 178.625 176.300 -0.098 0.000 1.001 89 D CA 2.039 56.016 54.000 -0.039 0.000 0.844 89 D CB -0.412 40.411 40.800 0.038 0.000 0.944 89 D HN 0.411 nan 8.370 nan 0.000 0.447 90 S N 0.175 115.791 115.700 -0.141 0.000 2.368 90 S HA -0.127 4.331 4.470 -0.018 0.000 0.225 90 S C 2.268 176.760 174.600 -0.181 0.000 1.030 90 S CA 0.727 58.845 58.200 -0.138 0.000 0.999 90 S CB -0.708 62.411 63.200 -0.135 0.000 0.844 90 S HN 0.262 nan 8.310 nan 0.000 0.459 91 L N 1.222 122.266 121.223 -0.298 0.000 2.093 91 L HA 0.056 4.385 4.340 -0.018 0.000 0.208 91 L C 3.171 179.962 176.870 -0.132 0.000 1.085 91 L CA 1.072 55.720 54.840 -0.320 0.000 0.755 91 L CB -0.711 41.043 42.059 -0.508 0.000 0.904 91 L HN 0.490 nan 8.230 nan 0.000 0.435 92 A N -0.525 122.175 122.820 -0.199 0.000 1.969 92 A HA -0.193 4.116 4.320 -0.018 0.000 0.218 92 A C 1.888 179.524 177.584 0.085 0.000 1.169 92 A CA 1.685 53.663 52.037 -0.097 0.000 0.635 92 A CB -0.356 18.513 19.000 -0.219 0.000 0.810 92 A HN 0.306 nan 8.150 nan 0.000 0.445 93 D N 0.067 120.486 120.400 0.033 0.000 2.123 93 D HA 0.013 4.642 4.640 -0.018 0.000 0.200 93 D C 2.300 178.624 176.300 0.040 0.000 0.976 93 D CA 1.395 55.418 54.000 0.038 0.000 0.831 93 D CB -0.426 40.378 40.800 0.006 0.000 0.974 93 D HN 0.364 nan 8.370 nan 0.000 0.469 94 A N 0.324 123.177 122.820 0.055 0.000 1.917 94 A HA -0.262 4.047 4.320 -0.018 0.000 0.219 94 A C 2.215 179.891 177.584 0.153 0.000 1.182 94 A CA 1.626 53.746 52.037 0.137 0.000 0.633 94 A CB -1.177 17.926 19.000 0.172 0.000 0.819 94 A HN 0.387 nan 8.150 nan 0.000 0.448 95 Y N 1.873 122.190 120.300 0.027 0.000 2.097 95 Y HA -0.267 4.272 4.550 -0.018 0.000 0.282 95 Y C 2.901 178.663 175.900 -0.231 0.000 1.152 95 Y CA 2.825 60.766 58.100 -0.265 0.000 1.136 95 Y CB -0.896 37.519 38.460 -0.075 0.000 0.975 95 Y HN 0.460 nan 8.280 nan 0.000 0.498 96 T N -2.194 112.262 114.554 -0.164 0.000 2.759 96 T HA -0.197 4.142 4.350 -0.018 0.000 0.269 96 T C 1.575 176.124 174.700 -0.251 0.000 1.042 96 T CA 1.610 63.559 62.100 -0.253 0.000 1.140 96 T CB -0.627 68.201 68.868 -0.067 0.000 0.864 96 T HN 0.341 nan 8.240 nan 0.000 0.455 97 D N 0.550 120.865 120.400 -0.140 0.000 2.097 97 D HA -0.087 4.542 4.640 -0.018 0.000 0.195 97 D C 1.716 177.938 176.300 -0.131 0.000 0.989 97 D CA 1.430 55.374 54.000 -0.093 0.000 0.827 97 D CB -0.667 40.131 40.800 -0.004 0.000 0.966 97 D HN 0.616 nan 8.370 nan 0.000 0.456 98 Y N 1.993 122.096 120.300 -0.328 0.000 2.181 98 Y HA -0.171 4.367 4.550 -0.019 0.000 0.288 98 Y C 2.011 177.653 175.900 -0.430 0.000 1.146 98 Y CA 1.528 59.388 58.100 -0.400 0.000 1.164 98 Y CB -0.010 37.979 38.460 -0.785 0.000 0.982 98 Y HN -0.210 nan 8.280 nan 0.000 0.515 99 R N 0.615 120.543 120.500 -0.952 0.000 2.148 99 R HA -0.046 4.283 4.340 -0.018 0.000 0.227 99 R C 2.413 178.406 176.300 -0.513 0.000 1.103 99 R CA 1.006 56.554 56.100 -0.919 0.000 0.983 99 R CB -1.090 28.661 30.300 -0.915 0.000 0.874 99 R HN 0.542 nan 8.270 nan 0.000 0.451 100 A N 1.212 123.818 122.820 -0.355 0.000 1.897 100 A HA -0.120 4.189 4.320 -0.018 0.000 0.215 100 A C 1.995 179.480 177.584 -0.165 0.000 1.181 100 A CA 0.964 52.878 52.037 -0.205 0.000 0.620 100 A CB -0.260 18.656 19.000 -0.141 0.000 0.821 100 A HN 0.268 nan 8.150 nan 0.000 0.443 101 E N -0.806 119.289 120.200 -0.175 0.000 2.153 101 E HA -0.197 4.141 4.350 -0.018 0.000 0.194 101 E C 1.225 177.764 176.600 -0.101 0.000 0.988 101 E CA 1.657 57.998 56.400 -0.098 0.000 0.811 101 E CB -0.150 29.527 29.700 -0.039 0.000 0.746 101 E HN 0.796 nan 8.360 nan 0.000 0.466 102 M N -0.710 118.765 119.600 -0.207 0.000 2.484 102 M HA 0.179 4.648 4.480 -0.018 0.000 0.307 102 M C 1.131 177.416 176.300 -0.025 0.000 1.149 102 M CA 0.134 55.369 55.300 -0.108 0.000 0.972 102 M CB 0.181 32.706 32.600 -0.125 0.000 1.400 102 M HN -0.177 nan 8.290 nan 0.000 0.508 103 K N -0.549 119.815 120.400 -0.060 0.000 2.103 103 K HA -0.138 4.171 4.320 -0.018 0.000 0.207 103 K C 1.800 178.447 176.600 0.079 0.000 1.048 103 K CA 2.019 58.317 56.287 0.018 0.000 0.930 103 K CB -1.111 31.377 32.500 -0.019 0.000 0.716 103 K HN 0.370 nan 8.250 nan 0.000 0.444 104 T N -0.223 114.365 114.554 0.057 0.000 2.881 104 T HA -0.210 4.129 4.350 -0.018 0.000 0.270 104 T C 1.538 176.290 174.700 0.086 0.000 1.068 104 T CA 1.032 63.164 62.100 0.052 0.000 1.131 104 T CB -0.383 68.511 68.868 0.044 0.000 0.871 104 T HN 0.498 nan 8.240 nan 0.000 0.479 105 Y N 0.453 120.773 120.300 0.034 0.000 2.184 105 Y HA 0.116 4.654 4.550 -0.019 0.000 0.290 105 Y C 1.011 176.954 175.900 0.071 0.000 1.129 105 Y CA 0.260 58.390 58.100 0.051 0.000 1.144 105 Y CB -0.746 37.757 38.460 0.072 0.000 0.995 105 Y HN 0.383 nan 8.280 nan 0.000 0.513 120 P HA -0.118 nan 4.420 nan 0.000 0.250 120 P C 0.154 177.618 177.300 0.272 0.000 1.239 120 P CA 1.114 64.323 63.100 0.182 0.000 0.756 120 P CB 0.023 31.835 31.700 0.186 0.000 1.013 121 K N -1.283 119.193 120.400 0.127 0.000 2.493 121 K HA 0.024 4.333 4.320 -0.018 0.000 0.201 121 K C 1.587 178.157 176.600 -0.051 0.000 1.355 121 K CA 0.697 56.934 56.287 -0.083 0.000 0.953 121 K CB -0.216 32.237 32.500 -0.078 0.000 1.316 121 K HN -0.000 nan 8.250 nan 0.000 0.522 122 T N -1.000 113.559 114.554 0.008 0.000 2.894 122 T HA -0.010 4.329 4.350 -0.018 0.000 0.258 122 T C 1.161 175.871 174.700 0.017 0.000 1.043 122 T CA 1.265 63.371 62.100 0.010 0.000 1.141 122 T CB -0.237 68.643 68.868 0.019 0.000 0.873 122 T HN 0.072 nan 8.240 nan 0.000 0.449 123 D N 0.453 120.870 120.400 0.029 0.000 2.323 123 D HA 0.147 4.776 4.640 -0.018 0.000 0.209 123 D C 1.904 178.226 176.300 0.036 0.000 0.973 123 D CA 0.430 54.449 54.000 0.032 0.000 0.874 123 D CB 0.548 41.369 40.800 0.035 0.000 0.930 123 D HN 0.407 nan 8.370 nan 0.000 0.521 124 V N -0.982 118.957 119.914 0.042 0.000 3.102 124 V HA 0.148 4.257 4.120 -0.018 0.000 0.225 124 V C 1.762 177.885 176.094 0.048 0.000 1.301 124 V CA -0.126 62.205 62.300 0.051 0.000 1.308 124 V CB -0.191 31.677 31.823 0.074 0.000 1.129 124 V HN 0.035 nan 8.190 nan 0.000 0.502 125 L N 0.256 121.485 121.223 0.010 0.000 1.955 125 L HA -0.147 4.182 4.340 -0.018 0.000 0.213 125 L C 2.520 179.429 176.870 0.065 0.000 1.072 125 L CA 2.619 57.456 54.840 -0.004 0.000 0.755 125 L CB -0.373 41.511 42.059 -0.292 0.000 0.888 125 L HN 0.385 nan 8.230 nan 0.000 0.432 126 L N -0.479 120.752 121.223 0.014 0.000 2.046 126 L HA -0.171 4.158 4.340 -0.018 0.000 0.208 126 L C -0.185 176.701 176.870 0.026 0.000 1.077 126 L CA 1.213 56.061 54.840 0.013 0.000 0.747 126 L CB -2.116 39.946 42.059 0.005 0.000 0.896 126 L HN 0.270 nan 8.230 nan 0.000 0.432 127 P HA -0.156 nan 4.420 nan 0.000 0.215 127 P C 1.515 178.850 177.300 0.058 0.000 1.153 127 P CA 1.783 64.905 63.100 0.038 0.000 0.853 127 P CB 0.009 31.731 31.700 0.037 0.000 0.788 128 A N 0.703 123.587 122.820 0.106 0.000 1.898 128 A HA -0.210 4.099 4.320 -0.018 0.000 0.216 128 A C 2.241 179.972 177.584 0.245 0.000 1.181 128 A CA 2.115 54.273 52.037 0.201 0.000 0.620 128 A CB -1.032 18.101 19.000 0.220 0.000 0.819 128 A HN 0.200 nan 8.150 nan 0.000 0.442 129 R N -1.006 119.604 120.500 0.184 0.000 2.153 129 R HA 0.036 4.365 4.340 -0.018 0.000 0.218 129 R C 1.679 177.806 176.300 -0.287 0.000 1.072 129 R CA 1.843 57.902 56.100 -0.069 0.000 0.990 129 R CB -1.700 28.458 30.300 -0.237 0.000 0.889 129 R HN 0.227 nan 8.270 nan 0.000 0.452 130 T N 1.215 115.692 114.554 -0.127 0.000 2.635 130 T HA -0.215 4.124 4.350 -0.018 0.000 0.267 130 T C 1.549 176.150 174.700 -0.166 0.000 1.040 130 T CA 2.081 64.154 62.100 -0.045 0.000 1.156 130 T CB -0.213 68.678 68.868 0.039 0.000 0.863 130 T HN 0.472 nan 8.240 nan 0.000 0.430 131 K N -0.173 120.119 120.400 -0.180 0.000 2.025 131 K HA -0.066 4.243 4.320 -0.018 0.000 0.207 131 K C 2.152 178.410 176.600 -0.569 0.000 1.049 131 K CA 1.334 57.390 56.287 -0.385 0.000 0.933 131 K CB -0.336 32.063 32.500 -0.168 0.000 0.714 131 K HN 0.385 nan 8.250 nan 0.000 0.438 132 F N 1.295 121.016 119.950 -0.381 0.000 2.128 132 F HA -0.075 4.440 4.527 -0.020 0.000 0.295 132 F C 1.703 177.283 175.800 -0.367 0.000 1.100 132 F CA 1.044 58.869 58.000 -0.292 0.000 1.260 132 F CB 0.025 38.689 39.000 -0.560 0.000 1.009 132 F HN -0.047 nan 8.300 nan 0.000 0.476 133 L N 0.056 120.884 121.223 -0.659 0.000 2.191 133 L HA -0.134 4.195 4.340 -0.018 0.000 0.212 133 L C 2.668 179.198 176.870 -0.567 0.000 1.103 133 L CA 1.096 55.405 54.840 -0.885 0.000 0.769 133 L CB -1.481 39.653 42.059 -1.542 0.000 0.908 133 L HN 0.383 nan 8.230 nan 0.000 0.438 134 G N -0.230 108.333 108.800 -0.395 0.000 2.402 134 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.216 134 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.216 134 G C 1.468 176.300 174.900 -0.114 0.000 1.162 134 G CA 0.315 45.330 45.100 -0.142 0.000 0.777 134 G HN 0.241 nan 8.290 nan 0.000 0.539 135 F N 0.568 120.448 119.950 -0.116 0.000 2.095 135 F HA -0.089 4.427 4.527 -0.017 0.000 0.298 135 F C 2.655 178.408 175.800 -0.079 0.000 1.104 135 F CA 0.135 58.095 58.000 -0.066 0.000 1.232 135 F CB -0.132 38.816 39.000 -0.087 0.000 0.987 135 F HN 0.012 nan 8.300 nan 0.000 0.475 136 I N 0.155 120.610 120.570 -0.191 0.000 2.264 136 I HA -0.245 3.914 4.170 -0.018 0.000 0.248 136 I C 2.393 178.467 176.117 -0.071 0.000 1.111 136 I CA 1.631 62.763 61.300 -0.279 0.000 1.382 136 I CB -1.748 35.904 38.000 -0.580 0.000 1.060 136 I HN 0.145 nan 8.210 nan 0.000 0.418 137 T N 0.293 114.818 114.554 -0.048 0.000 2.867 137 T HA -0.172 4.167 4.350 -0.018 0.000 0.268 137 T C 1.977 176.706 174.700 0.047 0.000 1.057 137 T CA 1.175 63.283 62.100 0.014 0.000 1.136 137 T CB -0.007 68.909 68.868 0.080 0.000 0.874 137 T HN 0.282 nan 8.240 nan 0.000 0.466 138 K N 0.113 120.562 120.400 0.081 0.000 2.026 138 K HA -0.086 4.223 4.320 -0.018 0.000 0.208 138 K C 1.852 178.445 176.600 -0.011 0.000 1.048 138 K CA 1.382 57.693 56.287 0.040 0.000 0.929 138 K CB -0.265 32.275 32.500 0.067 0.000 0.713 138 K HN 0.254 nan 8.250 nan 0.000 0.439 139 F N 1.247 121.169 119.950 -0.046 0.000 2.102 139 F HA -0.164 4.351 4.527 -0.021 0.000 0.298 139 F C 2.055 177.822 175.800 -0.054 0.000 1.105 139 F CA 1.173 59.139 58.000 -0.056 0.000 1.239 139 F CB -0.319 38.626 39.000 -0.091 0.000 0.991 139 F HN -0.017 nan 8.300 nan 0.000 0.474 140 L N 0.443 121.728 121.223 0.103 0.000 2.012 140 L HA -0.262 4.067 4.340 -0.018 0.000 0.210 140 L C 2.559 179.443 176.870 0.023 0.000 1.073 140 L CA 1.801 56.661 54.840 0.033 0.000 0.748 140 L CB -0.792 41.259 42.059 -0.014 0.000 0.891 140 L HN 0.195 nan 8.230 nan 0.000 0.431 141 K N 0.752 121.159 120.400 0.012 0.000 2.217 141 K HA -0.209 4.100 4.320 -0.018 0.000 0.202 141 K C 1.987 178.580 176.600 -0.012 0.000 1.051 141 K CA 1.295 57.581 56.287 -0.002 0.000 0.952 141 K CB -0.292 32.204 32.500 -0.006 0.000 0.736 141 K HN 0.253 nan 8.250 nan 0.000 0.453 142 K N 1.717 122.102 120.400 -0.026 0.000 2.365 142 K HA -0.076 4.233 4.320 -0.018 0.000 0.199 142 K C -0.106 176.491 176.600 -0.006 0.000 1.045 142 K CA 0.613 56.875 56.287 -0.040 0.000 0.962 142 K CB 0.005 32.440 32.500 -0.109 0.000 0.759 142 K HN 0.204 nan 8.250 nan 0.000 0.469 143 N N 0.423 119.135 118.700 0.020 0.000 2.443 143 N HA 0.025 4.754 4.740 -0.018 0.000 0.269 143 N C 0.160 175.691 175.510 0.035 0.000 0.985 143 N CA -0.349 52.729 53.050 0.047 0.000 0.921 143 N CB 1.406 39.947 38.487 0.090 0.000 1.195 143 N HN 0.186 nan 8.380 nan 0.000 0.492 144 S N 1.125 116.843 115.700 0.031 0.000 2.555 144 S HA -0.127 4.332 4.470 -0.018 0.000 0.230 144 S C 1.759 176.365 174.600 0.011 0.000 0.978 144 S CA 0.840 59.049 58.200 0.016 0.000 0.934 144 S CB -0.172 63.038 63.200 0.017 0.000 0.766 144 S HN 0.591 nan 8.310 nan 0.000 0.533 145 S N 0.722 116.446 115.700 0.039 0.000 2.461 145 S HA 0.356 4.814 4.470 -0.018 0.000 0.228 145 S C 1.804 176.301 174.600 -0.172 0.000 1.005 145 S CA 0.774 58.997 58.200 0.038 0.000 0.942 145 S CB -0.767 62.571 63.200 0.230 0.000 0.776 145 S HN 1.420 nan 8.310 nan 0.000 0.514 146 G N -0.030 108.667 108.800 -0.172 0.000 2.213 146 G HA2 -0.201 3.748 3.960 -0.018 0.000 0.236 146 G HA3 -0.201 3.748 3.960 -0.018 0.000 0.236 146 G C -0.023 174.665 174.900 -0.353 0.000 0.991 146 G CA 0.091 44.998 45.100 -0.321 0.000 0.629 146 G HN 0.526 nan 8.290 nan 0.000 0.517 147 F N -0.265 119.756 119.950 0.118 0.000 2.450 147 F HA 0.676 5.196 4.527 -0.012 0.000 0.328 147 F C 1.816 177.677 175.800 0.101 0.000 1.068 147 F CA -0.951 57.136 58.000 0.146 0.000 1.007 147 F CB 0.915 39.968 39.000 0.088 0.000 1.251 147 F HN -0.104 nan 8.300 nan 0.000 0.492 148 L N 0.513 121.897 121.223 0.269 0.000 2.056 148 L HA -0.014 4.315 4.340 -0.018 0.000 0.207 148 L C -0.112 176.840 176.870 0.136 0.000 1.078 148 L CA 0.900 55.786 54.840 0.078 0.000 0.749 148 L CB -0.247 41.755 42.059 -0.095 0.000 0.901 148 L HN 0.263 nan 8.230 nan 0.000 0.433 149 V N -0.708 119.284 119.914 0.130 0.000 2.623 149 V HA 0.711 4.820 4.120 -0.018 0.000 0.304 149 V C 0.292 176.458 176.094 0.121 0.000 1.054 149 V CA -0.383 61.986 62.300 0.115 0.000 0.882 149 V CB 1.004 32.849 31.823 0.036 0.000 1.002 149 V HN 0.481 nan 8.190 nan 0.000 0.424 150 G N 4.810 113.688 108.800 0.131 0.000 2.698 150 G HA2 -0.175 3.774 3.960 -0.018 0.000 0.233 150 G HA3 -0.175 3.774 3.960 -0.018 0.000 0.233 150 G C 0.003 175.001 174.900 0.164 0.000 1.352 150 G CA 0.358 45.527 45.100 0.115 0.000 0.879 150 G HN 1.138 nan 8.290 nan 0.000 0.567 151 D N -0.115 120.360 120.400 0.125 0.000 2.368 151 D HA 0.303 4.932 4.640 -0.018 0.000 0.218 151 D C 0.612 176.986 176.300 0.125 0.000 1.112 151 D CA 0.632 54.745 54.000 0.189 0.000 0.834 151 D CB 0.415 41.294 40.800 0.132 0.000 0.953 151 D HN 0.728 nan 8.370 nan 0.000 0.505 152 K N 0.095 120.398 120.400 -0.162 0.000 2.508 152 K HA 0.378 4.687 4.320 -0.018 0.000 0.260 152 K C -0.886 175.093 176.600 -1.035 0.000 0.949 152 K CA -1.032 54.926 56.287 -0.548 0.000 0.834 152 K CB 2.490 34.876 32.500 -0.190 0.000 1.365 152 K HN 0.004 nan 8.250 nan 0.000 0.437 153 I N 2.808 122.564 120.570 -1.357 0.000 2.815 153 I HA -0.057 4.102 4.170 -0.018 0.000 0.291 153 I C -0.252 175.715 176.117 -0.250 0.000 1.209 153 I CA 0.978 61.774 61.300 -0.841 0.000 1.431 153 I CB 0.545 38.269 38.000 -0.460 0.000 1.351 153 I HN 0.813 nan 8.210 nan 0.000 0.585 154 S N 6.868 122.489 115.700 -0.131 0.000 2.661 154 S HA 0.325 4.784 4.470 -0.018 0.000 0.285 154 S C 0.645 175.254 174.600 0.015 0.000 1.138 154 S CA -0.830 57.376 58.200 0.010 0.000 0.855 154 S CB 1.077 64.240 63.200 -0.062 0.000 1.136 154 S HN 0.869 nan 8.310 nan 0.000 0.484 155 W N 0.569 121.851 121.300 -0.030 0.000 2.374 155 W HA -0.008 4.635 4.660 -0.029 0.000 0.288 155 W C 1.313 177.783 176.519 -0.082 0.000 1.218 155 W CA 0.961 58.260 57.345 -0.078 0.000 1.245 155 W CB -1.194 28.224 29.460 -0.070 0.000 1.126 155 W HN 0.469 nan 8.180 nan 0.000 0.545 156 V N 2.536 122.047 119.914 -0.672 0.000 2.548 156 V HA -0.240 3.869 4.120 -0.018 0.000 0.249 156 V C 2.249 178.201 176.094 -0.236 0.000 1.055 156 V CA 2.528 64.460 62.300 -0.614 0.000 1.065 156 V CB -0.528 30.824 31.823 -0.785 0.000 0.681 156 V HN -0.042 nan 8.190 nan 0.000 0.462 157 D N 0.078 120.425 120.400 -0.088 0.000 2.104 157 D HA -0.187 4.442 4.640 -0.018 0.000 0.194 157 D C 2.136 178.479 176.300 0.072 0.000 0.994 157 D CA 1.805 55.888 54.000 0.139 0.000 0.830 157 D CB -0.212 40.707 40.800 0.199 0.000 0.959 157 D HN 0.418 nan 8.370 nan 0.000 0.452 158 L N 0.295 121.515 121.223 -0.004 0.000 2.012 158 L HA -0.207 4.122 4.340 -0.018 0.000 0.210 158 L C 2.613 179.476 176.870 -0.012 0.000 1.073 158 L CA 0.635 55.468 54.840 -0.011 0.000 0.748 158 L CB -0.500 41.544 42.059 -0.025 0.000 0.891 158 L HN 0.070 nan 8.230 nan 0.000 0.431 159 L N -0.462 120.723 121.223 -0.063 0.000 1.989 159 L HA -0.178 4.150 4.340 -0.018 0.000 0.211 159 L C 2.399 179.132 176.870 -0.228 0.000 1.071 159 L CA 1.689 56.425 54.840 -0.175 0.000 0.749 159 L CB -0.396 41.501 42.059 -0.270 0.000 0.890 159 L HN -0.083 nan 8.230 nan 0.000 0.431 160 V N -0.084 119.731 119.914 -0.166 0.000 2.295 160 V HA -0.282 3.827 4.120 -0.018 0.000 0.246 160 V C 2.770 178.961 176.094 0.162 0.000 1.049 160 V CA 1.658 63.958 62.300 0.000 0.000 1.024 160 V CB -1.328 30.511 31.823 0.027 0.000 0.648 160 V HN 0.610 nan 8.190 nan 0.000 0.447 161 A N -0.007 122.919 122.820 0.176 0.000 1.908 161 A HA -0.291 4.018 4.320 -0.018 0.000 0.218 161 A C 2.189 179.840 177.584 0.112 0.000 1.181 161 A CA 2.233 54.361 52.037 0.151 0.000 0.627 161 A CB -0.552 18.473 19.000 0.042 0.000 0.818 161 A HN 0.589 nan 8.150 nan 0.000 0.445 162 E N -0.586 119.671 120.200 0.095 0.000 2.077 162 E HA -0.245 4.094 4.350 -0.018 0.000 0.193 162 E C 1.811 178.495 176.600 0.140 0.000 0.989 162 E CA 1.939 58.401 56.400 0.102 0.000 0.800 162 E CB -0.431 29.327 29.700 0.098 0.000 0.746 162 E HN 0.784 nan 8.360 nan 0.000 0.452 163 H N -0.707 118.418 119.070 0.092 0.000 2.326 163 H HA -0.005 4.540 4.556 -0.018 0.000 0.301 163 H C 1.895 177.272 175.328 0.082 0.000 1.081 163 H CA 1.921 58.058 56.048 0.147 0.000 1.334 163 H CB -0.266 29.686 29.762 0.317 0.000 1.385 163 H HN 0.088 nan 8.280 nan 0.000 0.504 164 V N 0.836 120.807 119.914 0.095 0.000 2.332 164 V HA -0.277 3.832 4.120 -0.018 0.000 0.248 164 V C 2.720 178.778 176.094 -0.060 0.000 1.055 164 V CA 1.690 64.002 62.300 0.020 0.000 1.038 164 V CB -1.287 30.671 31.823 0.226 0.000 0.651 164 V HN 0.699 nan 8.190 nan 0.000 0.450 165 A N -0.108 122.712 122.820 0.001 0.000 1.877 165 A HA -0.287 4.022 4.320 -0.018 0.000 0.216 165 A C 2.107 179.664 177.584 -0.044 0.000 1.186 165 A CA 2.055 54.091 52.037 -0.001 0.000 0.620 165 A CB -0.726 18.289 19.000 0.025 0.000 0.822 165 A HN 0.544 nan 8.150 nan 0.000 0.443 166 D N -0.648 119.716 120.400 -0.061 0.000 2.106 166 D HA -0.173 4.456 4.640 -0.018 0.000 0.191 166 D C 1.924 178.138 176.300 -0.144 0.000 0.997 166 D CA 1.644 55.606 54.000 -0.062 0.000 0.834 166 D CB -0.180 40.615 40.800 -0.009 0.000 0.956 166 D HN 0.255 nan 8.370 nan 0.000 0.448 167 M N 0.080 119.450 119.600 -0.384 0.000 2.254 167 M HA -0.049 4.419 4.480 -0.018 0.000 0.265 167 M C 2.256 178.368 176.300 -0.313 0.000 1.066 167 M CA 1.356 56.344 55.300 -0.521 0.000 1.123 167 M CB -1.328 30.458 32.600 -1.356 0.000 1.388 167 M HN 0.211 nan 8.290 nan 0.000 0.425 168 T N -1.930 112.503 114.554 -0.203 0.000 2.985 168 T HA -0.019 4.320 4.350 -0.018 0.000 0.266 168 T C 1.631 176.342 174.700 0.019 0.000 1.076 168 T CA 0.947 63.051 62.100 0.007 0.000 1.135 168 T CB -0.283 68.632 68.868 0.079 0.000 0.890 168 T HN 0.183 nan 8.240 nan 0.000 0.480 169 N N 1.818 120.516 118.700 -0.004 0.000 2.120 169 N HA 0.007 4.736 4.740 -0.018 0.000 0.188 169 N C 2.106 177.634 175.510 0.029 0.000 1.024 169 N CA 1.104 54.162 53.050 0.014 0.000 0.852 169 N CB -0.263 38.229 38.487 0.008 0.000 1.003 169 N HN 0.533 nan 8.380 nan 0.000 0.424 170 R N -0.169 120.351 120.500 0.033 0.000 2.119 170 R HA 0.115 4.444 4.340 -0.018 0.000 0.222 170 R C -0.025 176.333 176.300 0.096 0.000 1.088 170 R CA 0.609 56.757 56.100 0.079 0.000 0.984 170 R CB 0.426 30.808 30.300 0.136 0.000 0.884 170 R HN -0.048 nan 8.270 nan 0.000 0.447 171 V N 1.562 121.522 119.914 0.077 0.000 2.516 171 V HA 0.163 4.272 4.120 -0.018 0.000 0.271 171 V C -2.103 174.056 176.094 0.109 0.000 0.992 171 V CA -1.246 61.107 62.300 0.088 0.000 0.857 171 V CB 1.867 33.736 31.823 0.076 0.000 1.047 171 V HN -0.062 nan 8.190 nan 0.000 0.455 172 P HA -0.179 nan 4.420 nan 0.000 0.217 172 P C 1.225 178.591 177.300 0.110 0.000 1.151 172 P CA 1.445 64.598 63.100 0.087 0.000 0.849 172 P CB 0.383 32.119 31.700 0.060 0.000 0.787 173 E N -2.690 117.572 120.200 0.103 0.000 2.511 173 E HA -0.156 4.183 4.350 -0.018 0.000 0.196 173 E C 1.530 178.209 176.600 0.133 0.000 1.066 173 E CA 0.004 56.460 56.400 0.093 0.000 0.871 173 E CB -0.573 29.163 29.700 0.060 0.000 0.863 173 E HN 0.354 nan 8.360 nan 0.000 0.520 174 Y N 0.781 121.108 120.300 0.045 0.000 2.151 174 Y HA -0.254 4.285 4.550 -0.019 0.000 0.284 174 Y C 1.904 177.874 175.900 0.117 0.000 1.166 174 Y CA 1.336 59.468 58.100 0.054 0.000 1.163 174 Y CB 0.081 38.556 38.460 0.024 0.000 0.974 174 Y HN 0.066 nan 8.280 nan 0.000 0.511 175 I N 0.887 121.594 120.570 0.228 0.000 3.684 175 I HA -0.002 4.157 4.170 -0.018 0.000 0.304 175 I C 0.315 176.552 176.117 0.200 0.000 1.278 175 I CA 0.345 61.773 61.300 0.214 0.000 1.272 175 I CB -0.611 37.520 38.000 0.218 0.000 1.029 175 I HN 0.116 nan 8.210 nan 0.000 0.458 176 E N 0.158 120.432 120.200 0.125 0.000 2.376 176 E HA 0.335 4.674 4.350 -0.018 0.000 0.266 176 E C 1.196 177.740 176.600 -0.093 0.000 1.009 176 E CA 0.744 57.160 56.400 0.028 0.000 0.902 176 E CB 0.121 29.826 29.700 0.009 0.000 0.972 176 E HN 0.414 nan 8.360 nan 0.000 0.439 177 G N 3.264 111.912 108.800 -0.253 0.000 2.194 177 G HA2 -0.280 3.669 3.960 -0.018 0.000 0.236 177 G HA3 -0.280 3.669 3.960 -0.018 0.000 0.236 177 G C 0.077 174.411 174.900 -0.945 0.000 0.987 177 G CA -0.333 44.394 45.100 -0.623 0.000 0.635 177 G HN 0.497 nan 8.290 nan 0.000 0.520 178 F N 1.289 121.200 119.950 -0.065 0.000 2.523 178 F HA 0.380 4.896 4.527 -0.018 0.000 0.322 178 F C -0.986 174.794 175.800 -0.034 0.000 1.361 178 F CA -1.514 56.447 58.000 -0.065 0.000 1.151 178 F CB 1.610 40.554 39.000 -0.095 0.000 1.391 178 F HN -0.070 nan 8.300 nan 0.000 0.566 179 P HA -0.129 nan 4.420 nan 0.000 0.219 179 P C 0.984 178.320 177.300 0.059 0.000 1.150 179 P CA 1.414 64.539 63.100 0.042 0.000 0.814 179 P CB 0.486 32.184 31.700 -0.003 0.000 0.787 180 E N -0.062 120.175 120.200 0.061 0.000 2.072 180 E HA -0.093 4.246 4.350 -0.018 0.000 0.191 180 E C 2.174 178.821 176.600 0.079 0.000 0.985 180 E CA 0.795 57.227 56.400 0.054 0.000 0.801 180 E CB -1.257 28.465 29.700 0.037 0.000 0.750 180 E HN 0.006 nan 8.360 nan 0.000 0.452 181 V N 1.170 121.141 119.914 0.094 0.000 2.343 181 V HA -0.296 3.813 4.120 -0.018 0.000 0.247 181 V C 2.307 178.488 176.094 0.145 0.000 1.051 181 V CA 1.950 64.304 62.300 0.090 0.000 1.036 181 V CB -0.418 31.435 31.823 0.051 0.000 0.654 181 V HN 0.221 nan 8.190 nan 0.000 0.451 182 K N 0.175 120.654 120.400 0.132 0.000 2.063 182 K HA -0.198 4.111 4.320 -0.018 0.000 0.208 182 K C 2.185 178.836 176.600 0.085 0.000 1.048 182 K CA 1.649 58.004 56.287 0.113 0.000 0.928 182 K CB -0.343 32.213 32.500 0.094 0.000 0.713 182 K HN 0.435 nan 8.250 nan 0.000 0.442 183 A N 0.952 123.815 122.820 0.072 0.000 1.898 183 A HA -0.220 4.089 4.320 -0.018 0.000 0.216 183 A C 2.151 179.757 177.584 0.036 0.000 1.181 183 A CA 1.624 53.684 52.037 0.039 0.000 0.620 183 A CB -0.957 18.057 19.000 0.023 0.000 0.819 183 A HN 0.562 nan 8.150 nan 0.000 0.442 184 H N -0.472 118.587 119.070 -0.019 0.000 2.290 184 H HA -0.165 4.379 4.556 -0.020 0.000 0.298 184 H C 2.040 177.368 175.328 0.001 0.000 1.087 184 H CA 2.137 58.169 56.048 -0.027 0.000 1.291 184 H CB -0.329 29.423 29.762 -0.017 0.000 1.369 184 H HN 0.490 nan 8.280 nan 0.000 0.492 185 M N 0.697 120.347 119.600 0.082 0.000 2.082 185 M HA -0.202 4.267 4.480 -0.018 0.000 0.258 185 M C 2.025 178.303 176.300 -0.037 0.000 1.069 185 M CA 2.095 57.414 55.300 0.031 0.000 1.102 185 M CB -0.135 32.527 32.600 0.103 0.000 1.336 185 M HN 0.341 nan 8.290 nan 0.000 0.404 186 E N -0.221 119.970 120.200 -0.016 0.000 2.058 186 E HA -0.265 4.074 4.350 -0.018 0.000 0.194 186 E C 2.121 178.689 176.600 -0.054 0.000 0.997 186 E CA 1.627 58.013 56.400 -0.023 0.000 0.801 186 E CB -0.349 29.346 29.700 -0.008 0.000 0.746 186 E HN 0.524 nan 8.360 nan 0.000 0.450 187 R N 0.675 121.118 120.500 -0.094 0.000 2.083 187 R HA -0.182 4.147 4.340 -0.018 0.000 0.237 187 R C 2.115 178.354 176.300 -0.101 0.000 1.137 187 R CA 1.471 57.502 56.100 -0.116 0.000 0.951 187 R CB -0.076 30.107 30.300 -0.196 0.000 0.851 187 R HN 0.123 nan 8.270 nan 0.000 0.434 188 I N 1.081 121.550 120.570 -0.168 0.000 2.233 188 I HA -0.181 3.978 4.170 -0.018 0.000 0.243 188 I C 2.237 178.322 176.117 -0.054 0.000 1.093 188 I CA 1.304 62.532 61.300 -0.120 0.000 1.380 188 I CB -1.284 36.585 38.000 -0.219 0.000 1.067 188 I HN 0.311 nan 8.210 nan 0.000 0.413 189 Q N 0.291 120.063 119.800 -0.046 0.000 2.369 189 Q HA -0.113 4.216 4.340 -0.018 0.000 0.206 189 Q C 1.618 177.618 176.000 0.001 0.000 0.963 189 Q CA 0.721 56.520 55.803 -0.007 0.000 0.894 189 Q CB 0.065 28.805 28.738 0.003 0.000 0.965 189 Q HN 0.568 nan 8.270 nan 0.000 0.475 190 Q N 0.004 119.799 119.800 -0.009 0.000 2.319 190 Q HA 0.087 4.416 4.340 -0.018 0.000 0.202 190 Q C 0.143 176.147 176.000 0.007 0.000 0.896 190 Q CA 0.195 55.998 55.803 -0.000 0.000 0.942 190 Q CB 0.508 29.243 28.738 -0.006 0.000 1.083 190 Q HN 0.196 nan 8.270 nan 0.000 0.510 191 T N 3.195 117.754 114.554 0.007 0.000 2.871 191 T HA 0.005 4.343 4.350 -0.018 0.000 0.296 191 T C -1.642 173.069 174.700 0.017 0.000 0.998 191 T CA -0.785 61.324 62.100 0.016 0.000 1.162 191 T CB 0.787 69.660 68.868 0.008 0.000 0.947 191 T HN 0.045 nan 8.240 nan 0.000 0.536 192 P HA -0.137 nan 4.420 nan 0.000 0.216 192 P C 1.573 178.895 177.300 0.035 0.000 1.157 192 P CA 1.198 64.314 63.100 0.027 0.000 0.880 192 P CB 0.173 31.889 31.700 0.026 0.000 0.791 193 R N -1.239 119.277 120.500 0.027 0.000 2.115 193 R HA -0.063 4.266 4.340 -0.018 0.000 0.230 193 R C 2.106 178.453 176.300 0.078 0.000 1.111 193 R CA 0.966 57.089 56.100 0.039 0.000 0.976 193 R CB -0.600 29.699 30.300 -0.001 0.000 0.870 193 R HN 0.200 nan 8.270 nan 0.000 0.445 194 I N 0.958 121.561 120.570 0.054 0.000 2.277 194 I HA -0.204 3.955 4.170 -0.018 0.000 0.243 194 I C 2.323 178.518 176.117 0.130 0.000 1.094 194 I CA 1.268 62.629 61.300 0.103 0.000 1.393 194 I CB -0.998 37.025 38.000 0.038 0.000 1.078 194 I HN 0.141 nan 8.210 nan 0.000 0.417 195 K N 1.612 122.054 120.400 0.070 0.000 2.063 195 K HA -0.255 4.054 4.320 -0.018 0.000 0.208 195 K C 2.232 178.863 176.600 0.052 0.000 1.048 195 K CA 1.817 58.132 56.287 0.047 0.000 0.928 195 K CB -0.051 32.465 32.500 0.027 0.000 0.713 195 K HN 0.124 nan 8.250 nan 0.000 0.442 196 K N 0.183 120.630 120.400 0.078 0.000 2.057 196 K HA -0.194 4.115 4.320 -0.018 0.000 0.207 196 K C 2.084 178.756 176.600 0.119 0.000 1.049 196 K CA 1.480 57.815 56.287 0.081 0.000 0.931 196 K CB -0.382 32.172 32.500 0.091 0.000 0.714 196 K HN 0.473 nan 8.250 nan 0.000 0.440 197 W N 1.563 122.864 121.300 0.000 0.000 2.335 197 W HA -0.229 4.423 4.660 -0.014 0.000 0.311 197 W C 1.483 178.007 176.519 0.008 0.000 1.213 197 W CA 1.268 58.619 57.345 0.010 0.000 1.274 197 W CB -0.220 29.250 29.460 0.016 0.000 1.148 197 W HN 0.046 nan 8.180 nan 0.000 0.498 198 I N 1.086 121.563 120.570 -0.155 0.000 2.361 198 I HA -0.307 3.852 4.170 -0.018 0.000 0.251 198 I C 2.178 178.147 176.117 -0.246 0.000 1.133 198 I CA 1.607 62.756 61.300 -0.253 0.000 1.413 198 I CB -0.540 37.420 38.000 -0.067 0.000 1.073 198 I HN 0.022 nan 8.210 nan 0.000 0.424 199 E N -0.024 120.082 120.200 -0.156 0.000 2.208 199 E HA -0.159 4.180 4.350 -0.018 0.000 0.193 199 E C 1.958 178.458 176.600 -0.166 0.000 0.988 199 E CA 1.754 58.080 56.400 -0.124 0.000 0.828 199 E CB 0.017 29.681 29.700 -0.060 0.000 0.763 199 E HN 0.589 nan 8.360 nan 0.000 0.478 200 T N -1.221 113.193 114.554 -0.234 0.000 2.971 200 T HA 0.074 4.413 4.350 -0.018 0.000 0.252 200 T C 0.906 175.379 174.700 -0.378 0.000 1.022 200 T CA -0.587 61.383 62.100 -0.217 0.000 0.980 200 T CB -0.068 68.747 68.868 -0.088 0.000 1.044 200 T HN 0.030 nan 8.240 nan 0.000 0.501 201 R N 1.865 121.917 120.500 -0.746 0.000 2.694 201 R HA 0.396 4.725 4.340 -0.018 0.000 0.268 201 R C -2.695 173.354 176.300 -0.417 0.000 1.061 201 R CA -1.329 54.204 56.100 -0.945 0.000 1.133 201 R CB -1.088 28.316 30.300 -1.493 0.000 1.020 201 R HN 0.034 nan 8.270 nan 0.000 0.475 202 P HA -0.032 nan 4.420 nan 0.000 0.265 202 P C -1.023 176.197 177.300 -0.134 0.000 1.193 202 P CA 0.227 63.246 63.100 -0.135 0.000 0.765 202 P CB 0.448 32.114 31.700 -0.057 0.000 0.823 203 E N 1.364 121.503 120.200 -0.101 0.000 2.180 203 E HA 0.296 4.635 4.350 -0.018 0.000 0.283 203 E C 0.062 176.624 176.600 -0.063 0.000 1.061 203 E CA -0.176 56.174 56.400 -0.083 0.000 0.861 203 E CB 0.397 30.059 29.700 -0.063 0.000 1.056 203 E HN 0.467 nan 8.360 nan 0.000 0.407 204 T N -0.402 114.109 114.554 -0.071 0.000 2.906 204 T HA 0.375 4.714 4.350 -0.018 0.000 0.295 204 T C -1.937 172.747 174.700 -0.028 0.000 1.075 204 T CA -1.677 60.381 62.100 -0.070 0.000 1.005 204 T CB 1.672 70.433 68.868 -0.178 0.000 1.136 204 T HN 0.154 nan 8.240 nan 0.000 0.498 205 P HA 0.186 nan 4.420 nan 0.000 0.233 205 P C 0.012 177.436 177.300 0.207 0.000 1.167 205 P CA 0.318 63.482 63.100 0.106 0.000 0.770 205 P CB -0.196 31.575 31.700 0.118 0.000 0.837 206 F N 0.000 119.965 119.950 0.024 0.000 2.286 206 F HA 0.000 4.516 4.527 -0.019 0.000 0.279 206 F CA 0.000 58.044 58.000 0.073 0.000 1.383 206 F CB 0.000 39.022 39.000 0.036 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574