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 3kse_1_C DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDDN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 2 P HA -0.278 nan 4.420 nan 0.000 0.271 2 P C 1.141 178.533 177.300 0.155 0.000 0.783 2 P CA 2.608 65.766 63.100 0.097 0.000 1.003 2 P CB -1.131 30.605 31.700 0.060 0.000 0.836 3 R N -0.704 119.854 120.500 0.097 0.000 2.075 3 R HA 0.109 4.448 4.340 -0.002 0.000 0.232 3 R C 0.407 176.812 176.300 0.175 0.000 1.126 3 R CA 1.501 57.709 56.100 0.180 0.000 0.963 3 R CB -0.194 30.237 30.300 0.218 0.000 0.858 3 R HN 0.298 nan 8.270 nan 0.000 0.435 4 S N -0.240 115.421 115.700 -0.065 0.000 2.536 4 S HA 0.502 4.971 4.470 -0.002 0.000 0.287 4 S C -0.968 173.302 174.600 -0.550 0.000 1.101 4 S CA -0.770 57.230 58.200 -0.332 0.000 0.950 4 S CB 3.112 66.122 63.200 -0.316 0.000 1.056 4 S HN -0.128 nan 8.310 nan 0.000 0.481 5 V N 2.163 121.565 119.914 -0.853 0.000 2.686 5 V HA 0.594 4.712 4.120 -0.002 0.000 0.306 5 V C -1.385 174.320 176.094 -0.648 0.000 1.065 5 V CA -0.594 61.196 62.300 -0.851 0.000 0.894 5 V CB 2.100 33.264 31.823 -1.098 0.000 1.004 5 V HN 0.930 nan 8.190 nan 0.000 0.424 6 D N 2.775 122.816 120.400 -0.598 0.000 2.328 6 D HA 0.251 4.890 4.640 -0.002 0.000 0.243 6 D C 0.271 176.351 176.300 -0.367 0.000 1.324 6 D CA -0.465 53.313 54.000 -0.371 0.000 0.966 6 D CB 0.785 41.439 40.800 -0.243 0.000 1.324 6 D HN 0.467 nan 8.370 nan 0.000 0.549 7 W N 2.319 123.516 121.300 -0.172 0.000 2.387 7 W HA -0.067 4.592 4.660 -0.002 0.000 0.272 7 W C 2.131 178.574 176.519 -0.128 0.000 1.224 7 W CA 0.158 57.361 57.345 -0.237 0.000 1.210 7 W CB 0.063 29.351 29.460 -0.287 0.000 1.125 7 W HN 0.285 nan 8.180 nan 0.000 0.572 8 R N 0.431 120.982 120.500 0.084 0.000 2.127 8 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 8 R C 1.640 177.939 176.300 -0.001 0.000 1.134 8 R CA 1.619 57.742 56.100 0.039 0.000 0.975 8 R CB -0.465 29.814 30.300 -0.036 0.000 0.865 8 R HN 0.350 nan 8.270 nan 0.000 0.447 9 E N 0.384 120.557 120.200 -0.045 0.000 2.338 9 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 9 E C 1.134 177.739 176.600 0.009 0.000 1.007 9 E CA 0.844 57.216 56.400 -0.046 0.000 0.849 9 E CB 0.182 29.823 29.700 -0.098 0.000 0.774 9 E HN 0.273 nan 8.360 nan 0.000 0.506 10 K N -0.780 119.663 120.400 0.072 0.000 2.358 10 K HA 0.150 4.468 4.320 -0.002 0.000 0.197 10 K C 0.704 177.408 176.600 0.173 0.000 1.025 10 K CA 0.435 56.840 56.287 0.196 0.000 1.104 10 K CB 1.287 33.982 32.500 0.324 0.000 0.855 10 K HN 0.176 nan 8.250 nan 0.000 0.531 11 G N 0.975 109.768 108.800 -0.012 0.000 2.141 11 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.231 11 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.231 11 G C 0.279 174.674 174.900 -0.841 0.000 0.984 11 G CA -0.159 44.740 45.100 -0.335 0.000 0.660 11 G HN 0.274 nan 8.290 nan 0.000 0.525 12 Y N -0.180 119.734 120.300 -0.643 0.000 2.544 12 Y HA 0.402 4.951 4.550 -0.002 0.000 0.286 12 Y C 1.455 177.217 175.900 -0.230 0.000 1.141 12 Y CA 0.342 58.106 58.100 -0.560 0.000 1.299 12 Y CB 0.625 38.978 38.460 -0.179 0.000 1.030 12 Y HN 0.204 nan 8.280 nan 0.000 0.543 13 V N 0.607 120.529 119.914 0.014 0.000 2.540 13 V HA 0.308 4.426 4.120 -0.002 0.000 0.302 13 V C 0.221 176.351 176.094 0.060 0.000 1.035 13 V CA -1.209 61.142 62.300 0.085 0.000 0.873 13 V CB 1.494 33.420 31.823 0.171 0.000 0.992 13 V HN 0.176 nan 8.190 nan 0.000 0.428 14 T N 3.404 118.000 114.554 0.070 0.000 2.788 14 T HA 0.487 4.836 4.350 -0.002 0.000 0.287 14 T C -2.381 172.378 174.700 0.098 0.000 1.007 14 T CA -1.483 60.658 62.100 0.069 0.000 1.005 14 T CB 0.921 69.828 68.868 0.064 0.000 1.012 14 T HN 0.440 nan 8.240 nan 0.000 0.530 15 P HA 0.221 nan 4.420 nan 0.000 0.271 15 P C -0.468 176.892 177.300 0.100 0.000 1.233 15 P CA -0.607 62.557 63.100 0.106 0.000 0.789 15 P CB 0.286 32.035 31.700 0.082 0.000 0.951 16 V N 2.115 122.093 119.914 0.107 0.000 2.655 16 V HA 0.015 4.133 4.120 -0.002 0.000 0.300 16 V C 0.807 176.920 176.094 0.032 0.000 1.044 16 V CA 0.705 63.032 62.300 0.046 0.000 1.095 16 V CB -0.073 31.780 31.823 0.050 0.000 0.952 16 V HN 0.480 nan 8.190 nan 0.000 0.485 17 K N 3.171 123.567 120.400 -0.008 0.000 2.393 17 K HA 0.501 4.820 4.320 -0.002 0.000 0.241 17 K C -0.459 176.020 176.600 -0.201 0.000 1.055 17 K CA -1.008 55.263 56.287 -0.028 0.000 0.951 17 K CB 0.836 33.410 32.500 0.124 0.000 1.285 17 K HN 0.525 nan 8.250 nan 0.000 0.500 18 N N 1.565 120.092 118.700 -0.288 0.000 2.558 18 N HA 0.006 4.745 4.740 -0.002 0.000 0.285 18 N C 0.033 175.275 175.510 -0.448 0.000 1.112 18 N CA -0.170 52.701 53.050 -0.299 0.000 0.857 18 N CB 1.424 39.863 38.487 -0.079 0.000 1.376 18 N HN 0.667 nan 8.380 nan 0.000 0.526 19 Q N 2.349 121.710 119.800 -0.731 0.000 2.364 19 Q HA 0.132 4.470 4.340 -0.002 0.000 0.207 19 Q C 0.984 177.009 176.000 0.042 0.000 0.970 19 Q CA 0.938 56.449 55.803 -0.486 0.000 0.888 19 Q CB -0.021 28.438 28.738 -0.465 0.000 0.951 19 Q HN 0.661 nan 8.270 nan 0.000 0.469 20 G N 1.612 110.372 108.800 -0.067 0.000 2.547 20 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.271 20 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.271 20 G C 0.130 174.971 174.900 -0.099 0.000 1.209 20 G CA 0.363 45.436 45.100 -0.045 0.000 0.959 20 G HN 0.472 nan 8.290 nan 0.000 0.563 21 Q N -0.602 119.160 119.800 -0.064 0.000 2.365 21 Q HA 0.307 4.645 4.340 -0.002 0.000 0.203 21 Q C 1.033 177.009 176.000 -0.040 0.000 0.929 21 Q CA 0.324 56.077 55.803 -0.083 0.000 0.948 21 Q CB 0.396 29.091 28.738 -0.073 0.000 1.043 21 Q HN 0.628 nan 8.270 nan 0.000 0.505 22 c N -0.200 118.409 118.600 0.015 0.000 2.358 22 c HA 0.653 5.221 4.570 -0.002 0.000 0.342 22 c C 1.288 175.431 174.090 0.089 0.000 1.234 22 c CA -0.603 55.764 56.329 0.062 0.000 1.969 22 c CB 0.520 43.095 42.510 0.108 0.000 2.346 22 c HN 0.539 nan 8.230 nan 0.000 0.525 23 G N 4.929 113.798 108.800 0.113 0.000 3.213 23 G HA2 0.432 4.391 3.960 -0.002 0.000 0.263 23 G HA3 0.432 4.391 3.960 -0.002 0.000 0.263 23 G C 0.286 175.344 174.900 0.263 0.000 0.829 23 G CA 0.352 45.549 45.100 0.162 0.000 1.983 23 G HN 1.119 nan 8.290 nan 0.000 0.616 27 A N 1.188 123.437 122.820 -0.953 0.000 1.930 27 A HA 0.125 4.444 4.320 -0.002 0.000 0.215 27 A C 1.702 178.924 177.584 -0.604 0.000 1.176 27 A CA 1.554 53.029 52.037 -0.937 0.000 0.632 27 A CB -1.107 17.018 19.000 -1.457 0.000 0.819 27 A HN 0.171 nan 8.150 nan 0.000 0.445 28 F N -0.068 119.635 119.950 -0.412 0.000 2.206 28 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 28 F C 2.924 178.618 175.800 -0.176 0.000 1.090 28 F CA 1.453 59.288 58.000 -0.274 0.000 1.323 28 F CB -0.267 38.574 39.000 -0.264 0.000 1.028 28 F HN 0.271 nan 8.300 nan 0.000 0.492 29 S N -0.020 115.677 115.700 -0.005 0.000 2.383 29 S HA -0.145 4.323 4.470 -0.002 0.000 0.227 29 S C 2.266 176.886 174.600 0.034 0.000 1.026 29 S CA 1.112 59.305 58.200 -0.010 0.000 0.981 29 S CB -0.468 62.702 63.200 -0.051 0.000 0.818 29 S HN 0.278 nan 8.310 nan 0.000 0.472 30 A N 0.948 123.751 122.820 -0.029 0.000 1.898 30 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 30 A C 2.462 180.148 177.584 0.170 0.000 1.181 30 A CA 2.211 54.269 52.037 0.035 0.000 0.620 30 A CB -1.588 17.267 19.000 -0.241 0.000 0.819 30 A HN 0.764 nan 8.150 nan 0.000 0.442 31 T N -2.664 111.888 114.554 -0.003 0.000 2.915 31 T HA 0.052 4.400 4.350 -0.002 0.000 0.269 31 T C 1.858 176.590 174.700 0.053 0.000 1.071 31 T CA 1.433 63.536 62.100 0.005 0.000 1.132 31 T CB -0.740 68.046 68.868 -0.136 0.000 0.878 31 T HN 0.392 nan 8.240 nan 0.000 0.479 32 G N 1.392 110.226 108.800 0.057 0.000 2.418 32 G HA2 0.058 4.017 3.960 -0.002 0.000 0.217 32 G HA3 0.058 4.017 3.960 -0.002 0.000 0.217 32 G C 1.900 176.863 174.900 0.105 0.000 1.158 32 G CA 0.746 45.893 45.100 0.078 0.000 0.771 32 G HN 0.716 nan 8.290 nan 0.000 0.545 33 A N 0.189 123.102 122.820 0.155 0.000 1.930 33 A HA 0.125 4.444 4.320 -0.002 0.000 0.217 33 A C 2.321 179.961 177.584 0.094 0.000 1.175 33 A CA 1.560 53.686 52.037 0.148 0.000 0.627 33 A CB -0.373 18.780 19.000 0.256 0.000 0.815 33 A HN 0.398 nan 8.150 nan 0.000 0.443 34 L N 0.056 121.365 121.223 0.142 0.000 2.156 34 L HA -0.054 4.284 4.340 -0.002 0.000 0.208 34 L C 2.063 178.971 176.870 0.063 0.000 1.095 34 L CA 2.076 56.968 54.840 0.086 0.000 0.770 34 L CB -0.662 41.489 42.059 0.153 0.000 0.914 34 L HN 0.502 nan 8.230 nan 0.000 0.439 35 E N -0.735 119.508 120.200 0.072 0.000 2.085 35 E HA -0.180 4.168 4.350 -0.002 0.000 0.194 35 E C 2.068 178.705 176.600 0.061 0.000 0.994 35 E CA 1.110 57.549 56.400 0.066 0.000 0.801 35 E CB -0.488 29.250 29.700 0.063 0.000 0.743 35 E HN 0.652 nan 8.360 nan 0.000 0.453 36 G N 0.567 109.402 108.800 0.059 0.000 2.402 36 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 36 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 36 G C 1.516 176.416 174.900 0.000 0.000 1.162 36 G CA 0.328 45.466 45.100 0.063 0.000 0.777 36 G HN 0.074 nan 8.290 nan 0.000 0.539 37 Q N -0.199 119.595 119.800 -0.009 0.000 2.123 37 Q HA 0.080 4.418 4.340 -0.002 0.000 0.199 37 Q C 2.690 178.663 176.000 -0.045 0.000 0.966 37 Q CA 0.650 56.432 55.803 -0.036 0.000 0.845 37 Q CB -0.356 28.363 28.738 -0.031 0.000 0.907 37 Q HN 0.361 nan 8.270 nan 0.000 0.439 38 M N -0.673 118.917 119.600 -0.017 0.000 2.229 38 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 38 M C 2.000 178.259 176.300 -0.068 0.000 1.063 38 M CA 0.906 56.191 55.300 -0.025 0.000 1.114 38 M CB -0.997 31.611 32.600 0.014 0.000 1.387 38 M HN 0.120 nan 8.290 nan 0.000 0.420 39 F N 1.008 120.827 119.950 -0.218 0.000 2.113 39 F HA -0.189 4.337 4.527 -0.003 0.000 0.297 39 F C 2.692 178.261 175.800 -0.384 0.000 1.103 39 F CA 1.682 59.489 58.000 -0.322 0.000 1.248 39 F CB -0.257 38.446 39.000 -0.495 0.000 0.999 39 F HN 0.044 nan 8.300 nan 0.000 0.475 40 R N 0.375 120.672 120.500 -0.338 0.000 2.105 40 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 40 R C 1.753 177.924 176.300 -0.214 0.000 1.135 40 R CA 1.445 57.384 56.100 -0.268 0.000 0.967 40 R CB -0.054 30.190 30.300 -0.094 0.000 0.861 40 R HN 0.086 nan 8.270 nan 0.000 0.442 41 K N -0.840 119.454 120.400 -0.177 0.000 2.400 41 K HA 0.031 4.349 4.320 -0.002 0.000 0.194 41 K C 1.433 177.939 176.600 -0.156 0.000 1.033 41 K CA 1.328 57.536 56.287 -0.131 0.000 1.021 41 K CB 0.900 33.352 32.500 -0.080 0.000 0.808 41 K HN 0.424 nan 8.250 nan 0.000 0.505 42 T N -5.068 109.346 114.554 -0.233 0.000 3.009 42 T HA 0.222 4.570 4.350 -0.002 0.000 0.267 42 T C 1.273 175.784 174.700 -0.315 0.000 0.942 42 T CA 0.586 62.561 62.100 -0.208 0.000 0.883 42 T CB 0.579 69.364 68.868 -0.138 0.000 1.192 42 T HN 0.167 nan 8.240 nan 0.000 0.524 43 G N 1.868 110.312 108.800 -0.594 0.000 2.155 43 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.257 43 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.257 43 G C 0.003 174.528 174.900 -0.624 0.000 0.983 43 G CA 0.450 45.071 45.100 -0.799 0.000 0.676 43 G HN 0.896 nan 8.290 nan 0.000 0.528 44 R N -0.746 119.516 120.500 -0.398 0.000 2.621 44 R HA 0.693 5.032 4.340 -0.002 0.000 0.292 44 R C -1.087 175.344 176.300 0.217 0.000 0.969 44 R CA -1.074 55.015 56.100 -0.018 0.000 0.887 44 R CB 1.033 31.319 30.300 -0.023 0.000 1.180 44 R HN 0.258 nan 8.270 nan 0.000 0.450 45 L N 6.150 127.572 121.223 0.332 0.000 2.272 45 L HA 0.531 4.870 4.340 -0.002 0.000 0.289 45 L C -1.257 175.690 176.870 0.127 0.000 1.032 45 L CA -0.096 54.895 54.840 0.250 0.000 0.810 45 L CB 1.141 43.298 42.059 0.165 0.000 1.205 45 L HN 0.595 nan 8.230 nan 0.000 0.422 46 I N 3.791 124.420 120.570 0.099 0.000 2.499 46 I HA 0.256 4.425 4.170 -0.002 0.000 0.288 46 I C -0.076 176.079 176.117 0.062 0.000 1.048 46 I CA -0.661 60.683 61.300 0.072 0.000 1.062 46 I CB 2.067 40.107 38.000 0.067 0.000 1.238 46 I HN 0.576 nan 8.210 nan 0.000 0.426 47 S N 6.890 122.622 115.700 0.053 0.000 2.516 47 S HA 0.421 4.889 4.470 -0.002 0.000 0.282 47 S C -0.277 174.343 174.600 0.033 0.000 1.286 47 S CA -0.247 57.977 58.200 0.041 0.000 1.066 47 S CB 0.097 63.321 63.200 0.040 0.000 0.884 47 S HN 0.399 nan 8.310 nan 0.000 0.491 48 L N 3.573 124.804 121.223 0.014 0.000 2.400 48 L HA 0.483 4.822 4.340 -0.002 0.000 0.264 48 L C 0.665 177.503 176.870 -0.054 0.000 1.061 48 L CA -0.808 54.037 54.840 0.008 0.000 0.799 48 L CB 1.376 43.446 42.059 0.017 0.000 1.240 48 L HN 0.572 nan 8.230 nan 0.000 0.461 49 S N -0.198 115.473 115.700 -0.049 0.000 2.400 49 S HA 0.127 4.595 4.470 -0.002 0.000 0.295 49 S C 0.636 175.067 174.600 -0.281 0.000 1.113 49 S CA -0.544 57.578 58.200 -0.129 0.000 1.064 49 S CB 0.486 63.626 63.200 -0.099 0.000 0.990 49 S HN 0.594 nan 8.310 nan 0.000 0.502 50 E N 3.123 123.067 120.200 -0.427 0.000 2.106 50 E HA -0.116 4.232 4.350 -0.002 0.000 0.192 50 E C 1.870 178.227 176.600 -0.406 0.000 0.984 50 E CA 0.867 56.886 56.400 -0.636 0.000 0.806 50 E CB -0.093 28.823 29.700 -1.307 0.000 0.750 50 E HN 0.700 nan 8.360 nan 0.000 0.458 51 Q N 0.681 120.353 119.800 -0.214 0.000 2.170 51 Q HA -0.166 4.172 4.340 -0.002 0.000 0.203 51 Q C 1.798 177.455 176.000 -0.572 0.000 0.976 51 Q CA 1.391 57.074 55.803 -0.201 0.000 0.858 51 Q CB -0.247 28.495 28.738 0.007 0.000 0.907 51 Q HN 0.155 nan 8.270 nan 0.000 0.433 52 N N -0.352 117.791 118.700 -0.928 0.000 2.166 52 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 52 N C 1.504 176.749 175.510 -0.441 0.000 1.019 52 N CA 1.230 53.714 53.050 -0.944 0.000 0.856 52 N CB -0.124 38.034 38.487 -0.548 0.000 0.993 52 N HN 0.376 nan 8.380 nan 0.000 0.426 53 L N -0.202 120.805 121.223 -0.360 0.000 2.109 53 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 53 L C 2.375 179.189 176.870 -0.093 0.000 1.086 53 L CA 0.545 55.216 54.840 -0.281 0.000 0.760 53 L CB -0.385 41.556 42.059 -0.197 0.000 0.910 53 L HN -0.031 nan 8.230 nan 0.000 0.437 54 V N -0.060 119.776 119.914 -0.130 0.000 2.407 54 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 54 V C 1.862 177.985 176.094 0.049 0.000 1.055 54 V CA 1.892 64.234 62.300 0.070 0.000 1.049 54 V CB -0.412 31.405 31.823 -0.010 0.000 0.662 54 V HN 0.432 nan 8.190 nan 0.000 0.455 55 D N -1.532 118.843 120.400 -0.041 0.000 2.305 55 D HA -0.012 4.627 4.640 -0.002 0.000 0.206 55 D C 1.689 177.978 176.300 -0.018 0.000 0.974 55 D CA 0.989 54.998 54.000 0.015 0.000 0.871 55 D CB 0.051 40.923 40.800 0.120 0.000 0.947 55 D HN 0.484 nan 8.370 nan 0.000 0.516 56 c N -0.148 118.353 118.600 -0.164 0.000 3.403 56 c HA 0.163 4.732 4.570 -0.002 0.000 0.317 56 c C 1.789 175.626 174.090 -0.422 0.000 1.346 56 c CA -0.150 56.043 56.329 -0.227 0.000 1.743 56 c CB -0.387 41.987 42.510 -0.228 0.000 2.308 56 c HN 0.250 nan 8.230 nan 0.000 0.675 57 S N 0.493 115.908 115.700 -0.475 0.000 2.583 57 S HA 0.229 4.697 4.470 -0.002 0.000 0.239 57 S C 1.449 175.956 174.600 -0.155 0.000 0.966 57 S CA 0.598 58.565 58.200 -0.387 0.000 0.973 57 S CB -0.194 62.770 63.200 -0.393 0.000 0.794 57 S HN 0.522 nan 8.310 nan 0.000 0.463 58 G N 2.993 111.726 108.800 -0.112 0.000 2.422 58 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.218 58 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.218 58 G C -0.757 174.084 174.900 -0.098 0.000 1.146 58 G CA 0.519 45.562 45.100 -0.096 0.000 0.769 58 G HN 0.531 nan 8.290 nan 0.000 0.547 59 P HA -0.031 nan 4.420 nan 0.000 0.222 59 P C 1.402 178.642 177.300 -0.101 0.000 1.147 59 P CA 0.917 63.985 63.100 -0.052 0.000 0.790 59 P CB 0.136 31.840 31.700 0.008 0.000 0.780 60 Q N -1.969 117.760 119.800 -0.118 0.000 2.403 60 Q HA 0.308 4.647 4.340 -0.002 0.000 0.203 60 Q C 1.375 177.032 176.000 -0.572 0.000 0.932 60 Q CA 0.837 56.505 55.803 -0.225 0.000 0.945 60 Q CB -0.343 28.360 28.738 -0.059 0.000 1.045 60 Q HN 0.210 nan 8.270 nan 0.000 0.511 61 G N -0.690 107.851 108.800 -0.432 0.000 2.192 61 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.193 61 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.193 61 G C 0.022 174.786 174.900 -0.226 0.000 0.999 61 G CA -0.427 44.386 45.100 -0.477 0.000 0.659 61 G HN 0.219 nan 8.290 nan 0.000 0.503 62 N N 0.756 119.310 118.700 -0.243 0.000 2.424 62 N HA 0.426 5.165 4.740 -0.002 0.000 0.257 62 N C 0.382 175.723 175.510 -0.281 0.000 1.250 62 N CA 0.148 52.941 53.050 -0.429 0.000 0.946 62 N CB 0.554 38.541 38.487 -0.834 0.000 1.175 62 N HN 0.247 nan 8.380 nan 0.000 0.477 63 E N 0.251 120.279 120.200 -0.286 0.000 3.157 63 E HA 0.220 4.569 4.350 -0.002 0.000 0.203 63 E C 0.969 177.598 176.600 0.048 0.000 0.982 63 E CA -0.385 55.961 56.400 -0.092 0.000 1.217 63 E CB 0.082 29.733 29.700 -0.082 0.000 1.123 63 E HN 0.835 nan 8.360 nan 0.000 0.457 64 G N 1.213 110.115 108.800 0.170 0.000 2.596 64 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.304 64 G HA3 -0.404 3.554 3.960 -0.002 0.000 0.304 64 G C 1.092 176.215 174.900 0.373 0.000 1.189 64 G CA 0.375 45.648 45.100 0.288 0.000 0.986 64 G HN 0.431 nan 8.290 nan 0.000 0.548 65 c N 1.648 120.374 118.600 0.209 0.000 2.626 65 c HA 0.283 4.851 4.570 -0.002 0.000 0.266 65 c C 1.759 175.945 174.090 0.161 0.000 1.317 65 c CA 0.590 57.030 56.329 0.184 0.000 1.716 65 c CB -1.294 41.273 42.510 0.095 0.000 1.819 65 c HN 0.528 nan 8.230 nan 0.000 0.578 66 N N 0.927 119.713 118.700 0.143 0.000 2.238 66 N HA 0.319 5.058 4.740 -0.002 0.000 0.222 66 N C 0.707 176.263 175.510 0.077 0.000 1.133 66 N CA 0.813 53.914 53.050 0.084 0.000 0.854 66 N CB 0.622 39.131 38.487 0.037 0.000 1.041 66 N HN 0.598 nan 8.380 nan 0.000 0.510 67 G N -1.175 107.732 108.800 0.179 0.000 2.525 67 G HA2 0.338 4.297 3.960 -0.002 0.000 0.685 67 G HA3 0.338 4.297 3.960 -0.002 0.000 0.685 67 G C -0.421 174.189 174.900 -0.483 0.000 1.290 67 G CA -0.522 44.625 45.100 0.078 0.000 0.915 67 G HN 0.535 nan 8.290 nan 0.000 0.548 68 G N -1.785 106.514 108.800 -0.836 0.000 2.315 68 G HA2 0.629 4.588 3.960 -0.002 0.000 0.294 68 G HA3 0.629 4.588 3.960 -0.002 0.000 0.294 68 G C -1.713 172.682 174.900 -0.840 0.000 1.300 68 G CA -0.236 44.036 45.100 -1.379 0.000 0.843 68 G HN 1.340 nan 8.290 nan 0.000 0.527 69 L N 0.174 120.918 121.223 -0.799 0.000 2.388 69 L HA 0.405 4.744 4.340 -0.002 0.000 0.264 69 L C 1.142 177.715 176.870 -0.495 0.000 0.998 69 L CA -1.052 53.391 54.840 -0.663 0.000 0.817 69 L CB 2.250 43.578 42.059 -1.217 0.000 1.338 69 L HN 0.641 nan 8.230 nan 0.000 0.414 70 M N 0.250 119.606 119.600 -0.406 0.000 2.159 70 M HA -0.140 4.338 4.480 -0.002 0.000 0.263 70 M C 1.289 176.989 176.300 -1.000 0.000 1.063 70 M CA 1.507 56.445 55.300 -0.603 0.000 1.110 70 M CB -0.416 31.906 32.600 -0.464 0.000 1.374 70 M HN 0.528 nan 8.290 nan 0.000 0.411 71 D N -0.760 119.179 120.400 -0.768 0.000 2.123 71 D HA -0.172 4.466 4.640 -0.002 0.000 0.196 71 D C 1.969 177.995 176.300 -0.456 0.000 0.992 71 D CA 1.373 54.855 54.000 -0.863 0.000 0.833 71 D CB -0.301 39.867 40.800 -1.054 0.000 0.954 71 D HN 0.328 nan 8.370 nan 0.000 0.455 72 Y N 0.990 121.037 120.300 -0.421 0.000 2.224 72 Y HA -0.030 4.518 4.550 -0.003 0.000 0.289 72 Y C 2.469 178.283 175.900 -0.144 0.000 1.146 72 Y CA 0.313 58.267 58.100 -0.245 0.000 1.182 72 Y CB -1.238 37.046 38.460 -0.294 0.000 0.983 72 Y HN -0.078 nan 8.280 nan 0.000 0.524 73 A N 0.031 122.816 122.820 -0.059 0.000 1.877 73 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 73 A C 1.995 179.657 177.584 0.131 0.000 1.186 73 A CA 1.513 53.575 52.037 0.042 0.000 0.620 73 A CB -1.235 17.755 19.000 -0.016 0.000 0.822 73 A HN 0.291 nan 8.150 nan 0.000 0.443 74 F N 0.499 120.516 119.950 0.112 0.000 2.171 74 F HA -0.184 4.341 4.527 -0.002 0.000 0.300 74 F C 2.648 178.560 175.800 0.187 0.000 1.090 74 F CA 1.207 59.292 58.000 0.143 0.000 1.293 74 F CB -1.179 37.912 39.000 0.152 0.000 1.013 74 F HN 0.321 nan 8.300 nan 0.000 0.486 75 Q N -1.007 119.006 119.800 0.355 0.000 2.084 75 Q HA -0.262 4.077 4.340 -0.002 0.000 0.202 75 Q C 2.185 178.293 176.000 0.179 0.000 0.978 75 Q CA 1.996 57.970 55.803 0.286 0.000 0.844 75 Q CB -0.763 28.129 28.738 0.257 0.000 0.898 75 Q HN 0.571 nan 8.270 nan 0.000 0.426 76 Y N 1.107 121.452 120.300 0.074 0.000 2.181 76 Y HA -0.241 4.308 4.550 -0.002 0.000 0.288 76 Y C 2.043 177.948 175.900 0.008 0.000 1.146 76 Y CA 1.292 59.403 58.100 0.018 0.000 1.164 76 Y CB -0.272 38.192 38.460 0.007 0.000 0.982 76 Y HN -0.165 nan 8.280 nan 0.000 0.515 77 V N 1.530 121.435 119.914 -0.015 0.000 2.343 77 V HA -0.319 3.799 4.120 -0.002 0.000 0.247 77 V C 2.565 178.564 176.094 -0.158 0.000 1.051 77 V CA 2.219 64.434 62.300 -0.141 0.000 1.036 77 V CB -0.900 30.985 31.823 0.104 0.000 0.654 77 V HN 0.521 nan 8.190 nan 0.000 0.451 78 Q N 0.674 120.453 119.800 -0.034 0.000 2.030 78 Q HA -0.299 4.039 4.340 -0.002 0.000 0.204 78 Q C 2.047 177.987 176.000 -0.099 0.000 0.986 78 Q CA 2.673 58.456 55.803 -0.034 0.000 0.843 78 Q CB -0.476 28.284 28.738 0.036 0.000 0.904 78 Q HN 0.702 nan 8.270 nan 0.000 0.420 79 D N -0.063 120.262 120.400 -0.124 0.000 2.144 79 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 79 D C 1.623 177.789 176.300 -0.224 0.000 0.984 79 D CA 1.396 55.312 54.000 -0.141 0.000 0.834 79 D CB -0.245 40.499 40.800 -0.093 0.000 0.955 79 D HN 0.309 nan 8.370 nan 0.000 0.465 80 N N -0.784 117.652 118.700 -0.440 0.000 2.446 80 N HA 0.010 4.749 4.740 -0.002 0.000 0.179 80 N C 1.102 176.408 175.510 -0.340 0.000 1.054 80 N CA 1.208 53.940 53.050 -0.530 0.000 0.905 80 N CB 0.141 37.933 38.487 -1.157 0.000 0.973 80 N HN 0.228 nan 8.380 nan 0.000 0.448 81 G N -1.782 106.872 108.800 -0.243 0.000 2.153 81 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.252 81 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.252 81 G C 0.333 175.199 174.900 -0.056 0.000 0.994 81 G CA 0.477 45.511 45.100 -0.109 0.000 0.698 81 G HN 0.863 nan 8.290 nan 0.000 0.521 82 G N -1.870 106.852 108.800 -0.130 0.000 2.316 82 G HA2 0.619 4.578 3.960 -0.002 0.000 0.296 82 G HA3 0.619 4.578 3.960 -0.002 0.000 0.296 82 G C -1.910 172.999 174.900 0.014 0.000 1.399 82 G CA 0.027 45.149 45.100 0.037 0.000 0.833 82 G HN 1.541 nan 8.290 nan 0.000 0.565 83 L N 0.187 121.541 121.223 0.219 0.000 2.482 83 L HA 0.668 5.006 4.340 -0.002 0.000 0.263 83 L C -1.302 175.777 176.870 0.347 0.000 0.957 83 L CA -0.722 54.292 54.840 0.291 0.000 0.836 83 L CB 2.194 44.368 42.059 0.192 0.000 1.324 83 L HN 0.539 nan 8.230 nan 0.000 0.406 84 D N 2.004 122.658 120.400 0.423 0.000 2.372 84 D HA 0.297 4.935 4.640 -0.002 0.000 0.243 84 D C 0.062 176.493 176.300 0.218 0.000 1.121 84 D CA 0.265 54.470 54.000 0.341 0.000 0.898 84 D CB 1.335 42.404 40.800 0.449 0.000 1.202 84 D HN 0.668 nan 8.370 nan 0.000 0.428 85 S N 0.881 116.693 115.700 0.185 0.000 2.576 85 S HA -0.039 4.429 4.470 -0.002 0.000 0.272 85 S C 1.218 175.882 174.600 0.108 0.000 1.352 85 S CA -0.446 57.825 58.200 0.118 0.000 1.021 85 S CB 1.275 64.528 63.200 0.088 0.000 0.887 85 S HN 0.446 nan 8.310 nan 0.000 0.542 86 E N 1.346 121.587 120.200 0.067 0.000 2.085 86 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 86 E C 1.841 178.486 176.600 0.077 0.000 0.994 86 E CA 2.072 58.510 56.400 0.063 0.000 0.801 86 E CB -0.367 29.356 29.700 0.038 0.000 0.743 86 E HN 0.937 nan 8.360 nan 0.000 0.453 87 E N -0.150 120.076 120.200 0.044 0.000 2.106 87 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 87 E C 1.923 178.510 176.600 -0.021 0.000 0.984 87 E CA 1.673 58.079 56.400 0.010 0.000 0.806 87 E CB -0.803 28.888 29.700 -0.015 0.000 0.750 87 E HN 0.224 nan 8.360 nan 0.000 0.458 88 S N -1.480 114.200 115.700 -0.033 0.000 2.522 88 S HA -0.032 4.436 4.470 -0.002 0.000 0.227 88 S C 0.024 174.660 174.600 0.060 0.000 0.986 88 S CA 0.064 58.197 58.200 -0.112 0.000 0.929 88 S CB -0.198 62.890 63.200 -0.187 0.000 0.769 88 S HN 0.376 nan 8.310 nan 0.000 0.529 89 Y N 2.015 122.320 120.300 0.009 0.000 2.489 89 Y HA 0.475 5.024 4.550 -0.002 0.000 0.339 89 Y C -3.194 172.737 175.900 0.051 0.000 1.135 89 Y CA -3.331 54.797 58.100 0.048 0.000 1.321 89 Y CB 0.848 39.363 38.460 0.091 0.000 1.098 89 Y HN 0.060 nan 8.280 nan 0.000 0.590 90 P HA 0.086 nan 4.420 nan 0.000 0.274 90 P C -0.896 176.556 177.300 0.253 0.000 1.237 90 P CA 0.042 63.272 63.100 0.217 0.000 0.793 90 P CB 0.853 32.632 31.700 0.132 0.000 0.977 91 Y N 1.608 121.955 120.300 0.078 0.000 2.377 91 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 91 Y C 1.290 177.233 175.900 0.071 0.000 1.108 91 Y CA 0.579 58.718 58.100 0.065 0.000 1.308 91 Y CB 0.525 39.040 38.460 0.091 0.000 1.216 91 Y HN 0.368 nan 8.280 nan 0.000 0.518 92 E N 4.144 124.044 120.200 -0.500 0.000 2.539 92 E HA 0.198 4.546 4.350 -0.002 0.000 0.215 92 E C 0.975 177.256 176.600 -0.533 0.000 0.965 92 E CA 0.540 56.718 56.400 -0.370 0.000 1.019 92 E CB 0.411 30.014 29.700 -0.163 0.000 1.059 92 E HN 0.780 nan 8.360 nan 0.000 0.496 93 A N 1.628 123.780 122.820 -1.114 0.000 2.826 93 A HA -0.190 4.129 4.320 -0.002 0.000 0.274 93 A C 0.585 178.022 177.584 -0.244 0.000 1.443 93 A CA 1.506 53.163 52.037 -0.633 0.000 0.833 93 A CB -2.461 16.355 19.000 -0.305 0.000 1.023 93 A HN 0.336 nan 8.150 nan 0.000 0.600 94 T N -3.285 111.145 114.554 -0.207 0.000 2.932 94 T HA 0.588 4.936 4.350 -0.002 0.000 0.318 94 T C -0.852 173.818 174.700 -0.050 0.000 1.265 94 T CA 0.021 62.070 62.100 -0.085 0.000 1.036 94 T CB 1.673 70.501 68.868 -0.067 0.000 1.209 94 T HN 0.840 nan 8.240 nan 0.000 0.484 95 E N 1.321 121.520 120.200 -0.003 0.000 2.217 95 E HA 0.263 4.612 4.350 -0.002 0.000 0.279 95 E C -0.264 176.349 176.600 0.023 0.000 1.068 95 E CA -0.168 56.246 56.400 0.024 0.000 0.882 95 E CB 0.494 30.222 29.700 0.045 0.000 1.039 95 E HN 0.607 nan 8.360 nan 0.000 0.418 96 E N 1.933 122.158 120.200 0.041 0.000 2.334 96 E HA 0.246 4.594 4.350 -0.002 0.000 0.256 96 E C -0.595 176.050 176.600 0.075 0.000 0.958 96 E CA -1.003 55.428 56.400 0.053 0.000 0.821 96 E CB 1.323 31.059 29.700 0.060 0.000 1.269 96 E HN 0.609 nan 8.360 nan 0.000 0.413 97 S N -0.453 115.289 115.700 0.070 0.000 2.568 97 S HA 0.005 4.474 4.470 -0.002 0.000 0.282 97 S C 0.365 175.044 174.600 0.132 0.000 1.338 97 S CA -0.858 57.389 58.200 0.078 0.000 1.045 97 S CB 0.582 63.814 63.200 0.054 0.000 0.873 97 S HN 0.629 nan 8.310 nan 0.000 0.516 98 c N 3.814 122.495 118.600 0.135 0.000 2.651 98 c HA 0.344 4.912 4.570 -0.002 0.000 0.410 98 c C 0.928 175.149 174.090 0.218 0.000 1.372 98 c CA -0.230 56.225 56.329 0.210 0.000 1.707 98 c CB -1.482 41.133 42.510 0.174 0.000 2.501 98 c HN 1.000 nan 8.230 nan 0.000 0.598 99 K N 4.602 125.178 120.400 0.294 0.000 2.646 99 K HA 0.064 4.382 4.320 -0.002 0.000 0.206 99 K C -0.369 176.317 176.600 0.142 0.000 1.069 99 K CA -0.381 55.949 56.287 0.073 0.000 1.067 99 K CB 0.267 32.637 32.500 -0.218 0.000 0.807 99 K HN 0.788 nan 8.250 nan 0.000 0.482 100 Y N 2.558 123.057 120.300 0.331 0.000 2.810 100 Y HA -0.135 4.413 4.550 -0.003 0.000 0.332 100 Y C -0.242 175.759 175.900 0.168 0.000 1.243 100 Y CA 0.479 58.789 58.100 0.350 0.000 1.537 100 Y CB 0.177 38.835 38.460 0.329 0.000 1.265 100 Y HN 0.126 nan 8.280 nan 0.000 0.572 101 N N 7.952 126.293 118.700 -0.599 0.000 2.491 101 N HA 0.303 5.041 4.740 -0.002 0.000 0.274 101 N C -2.107 172.850 175.510 -0.922 0.000 1.023 101 N CA -2.114 50.584 53.050 -0.587 0.000 0.902 101 N CB 1.592 39.915 38.487 -0.272 0.000 1.267 101 N HN 0.363 nan 8.380 nan 0.000 0.503 102 P HA -0.185 nan 4.420 nan 0.000 0.222 102 P C 0.893 178.013 177.300 -0.301 0.000 1.147 102 P CA 1.035 63.862 63.100 -0.455 0.000 0.790 102 P CB 0.328 31.963 31.700 -0.109 0.000 0.780 103 K N -0.387 119.741 120.400 -0.454 0.000 2.147 103 K HA -0.144 4.174 4.320 -0.002 0.000 0.205 103 K C 0.930 177.246 176.600 -0.473 0.000 1.049 103 K CA 1.206 57.179 56.287 -0.523 0.000 0.936 103 K CB -0.238 31.786 32.500 -0.794 0.000 0.722 103 K HN 0.096 nan 8.250 nan 0.000 0.446 104 Y N 0.387 120.634 120.300 -0.088 0.000 2.625 104 Y HA 0.233 4.782 4.550 -0.003 0.000 0.285 104 Y C 0.329 176.244 175.900 0.026 0.000 1.168 104 Y CA -0.634 57.451 58.100 -0.025 0.000 1.250 104 Y CB 0.034 38.485 38.460 -0.014 0.000 1.130 104 Y HN -0.117 nan 8.280 nan 0.000 0.526 105 S N 1.077 116.851 115.700 0.122 0.000 2.488 105 S HA 0.276 4.744 4.470 -0.002 0.000 0.278 105 S C 0.962 175.650 174.600 0.148 0.000 1.259 105 S CA -0.176 58.141 58.200 0.193 0.000 1.061 105 S CB 0.444 63.782 63.200 0.229 0.000 0.910 105 S HN 0.308 nan 8.310 nan 0.000 0.491 106 V N 2.381 122.384 119.914 0.148 0.000 3.432 106 V HA 0.774 4.893 4.120 -0.002 0.000 0.298 106 V C 0.262 176.408 176.094 0.086 0.000 1.464 106 V CA 0.288 62.651 62.300 0.105 0.000 1.046 106 V CB -0.611 31.272 31.823 0.100 0.000 0.887 106 V HN 0.893 nan 8.190 nan 0.000 0.441 107 A N 0.569 123.449 122.820 0.100 0.000 2.594 107 A HA 0.900 5.218 4.320 -0.002 0.000 0.291 107 A C -1.210 176.417 177.584 0.072 0.000 1.105 107 A CA -0.569 51.515 52.037 0.078 0.000 0.694 107 A CB 2.222 21.274 19.000 0.087 0.000 1.291 107 A HN 0.279 nan 8.150 nan 0.000 0.410 108 N N -0.431 118.298 118.700 0.049 0.000 2.710 108 N HA 0.589 5.328 4.740 -0.002 0.000 0.257 108 N C -2.334 173.192 175.510 0.026 0.000 1.327 108 N CA 0.010 53.080 53.050 0.033 0.000 0.861 108 N CB 2.287 40.786 38.487 0.019 0.000 1.532 108 N HN 0.926 nan 8.380 nan 0.000 0.499 109 D N -1.133 119.280 120.400 0.023 0.000 2.596 109 D HA 0.617 5.255 4.640 -0.002 0.000 0.262 109 D C -0.828 175.478 176.300 0.011 0.000 1.210 109 D CA -0.728 53.282 54.000 0.017 0.000 0.873 109 D CB 0.996 41.809 40.800 0.022 0.000 1.408 109 D HN 0.394 nan 8.370 nan 0.000 0.441 110 A N -0.358 122.460 122.820 -0.003 0.000 2.430 110 A HA 0.767 5.086 4.320 -0.002 0.000 0.243 110 A C 1.018 178.586 177.584 -0.026 0.000 1.254 110 A CA 0.797 52.825 52.037 -0.017 0.000 0.914 110 A CB -0.589 18.393 19.000 -0.030 0.000 0.998 110 A HN 1.315 nan 8.150 nan 0.000 0.515 111 G N -0.778 108.028 108.800 0.010 0.000 2.288 111 G HA2 0.418 4.376 3.960 -0.002 0.000 0.227 111 G HA3 0.418 4.376 3.960 -0.002 0.000 0.227 111 G C -0.736 174.191 174.900 0.044 0.000 1.339 111 G CA -0.151 44.948 45.100 -0.000 0.000 1.057 111 G HN 1.402 nan 8.290 nan 0.000 0.470 112 F N -2.046 117.856 119.950 -0.080 0.000 2.741 112 F HA 0.793 5.319 4.527 -0.002 0.000 0.311 112 F C -1.060 174.587 175.800 -0.256 0.000 1.149 112 F CA -1.457 56.428 58.000 -0.191 0.000 0.930 112 F CB 1.461 40.484 39.000 0.038 0.000 1.312 112 F HN 0.613 nan 8.300 nan 0.000 0.450 113 V N 1.764 121.458 119.914 -0.367 0.000 2.444 113 V HA 0.378 4.496 4.120 -0.002 0.000 0.294 113 V C -1.166 174.820 176.094 -0.180 0.000 1.022 113 V CA -0.581 61.463 62.300 -0.427 0.000 0.850 113 V CB 1.476 32.799 31.823 -0.833 0.000 0.992 113 V HN 0.694 nan 8.190 nan 0.000 0.426 114 D N 4.414 124.828 120.400 0.023 0.000 2.249 114 D HA 0.461 5.100 4.640 -0.002 0.000 0.246 114 D C 0.025 176.358 176.300 0.056 0.000 1.114 114 D CA -0.005 54.050 54.000 0.091 0.000 0.854 114 D CB 1.886 42.767 40.800 0.136 0.000 1.132 114 D HN 0.353 nan 8.370 nan 0.000 0.461 115 I N 3.452 124.072 120.570 0.083 0.000 2.474 115 I HA 0.130 4.298 4.170 -0.002 0.000 0.287 115 I C -1.824 174.333 176.117 0.066 0.000 1.048 115 I CA -1.657 59.702 61.300 0.099 0.000 1.383 115 I CB 0.594 38.669 38.000 0.125 0.000 1.412 115 I HN 0.046 nan 8.210 nan 0.000 0.531 116 P HA -0.030 nan 4.420 nan 0.000 0.267 116 P C -0.772 176.554 177.300 0.044 0.000 1.201 116 P CA -0.043 63.086 63.100 0.049 0.000 0.775 116 P CB 0.373 32.105 31.700 0.053 0.000 0.854 117 K N 2.178 122.599 120.400 0.035 0.000 3.000 117 K HA 0.078 4.397 4.320 -0.002 0.000 0.265 117 K C -0.036 176.589 176.600 0.041 0.000 1.260 117 K CA 0.283 56.588 56.287 0.030 0.000 1.209 117 K CB -0.442 32.072 32.500 0.023 0.000 1.484 117 K HN 0.418 nan 8.250 nan 0.000 0.283 118 Q N -0.580 119.250 119.800 0.051 0.000 2.345 118 Q HA 0.168 4.507 4.340 -0.002 0.000 0.275 118 Q C -0.075 175.984 176.000 0.098 0.000 1.063 118 Q CA -0.596 55.249 55.803 0.071 0.000 0.819 118 Q CB 1.967 30.744 28.738 0.065 0.000 1.356 118 Q HN 0.175 nan 8.270 nan 0.000 0.418 119 E N 1.190 121.477 120.200 0.146 0.000 2.204 119 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 119 E C 1.364 178.114 176.600 0.249 0.000 0.989 119 E CA 0.994 57.558 56.400 0.274 0.000 0.824 119 E CB 0.263 30.191 29.700 0.380 0.000 0.756 119 E HN 0.400 nan 8.360 nan 0.000 0.477 120 K N 0.892 121.374 120.400 0.137 0.000 2.097 120 K HA -0.112 4.206 4.320 -0.002 0.000 0.205 120 K C 2.032 178.693 176.600 0.103 0.000 1.050 120 K CA 1.173 57.515 56.287 0.092 0.000 0.938 120 K CB -0.047 32.485 32.500 0.053 0.000 0.718 120 K HN 0.061 nan 8.250 nan 0.000 0.442 121 A N 0.999 123.880 122.820 0.100 0.000 1.930 121 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 121 A C 2.022 179.676 177.584 0.117 0.000 1.175 121 A CA 1.181 53.276 52.037 0.097 0.000 0.627 121 A CB -0.585 18.465 19.000 0.083 0.000 0.815 121 A HN 0.381 nan 8.150 nan 0.000 0.443 122 L N -0.643 120.649 121.223 0.115 0.000 2.046 122 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 122 L C 2.472 179.469 176.870 0.211 0.000 1.077 122 L CA 2.514 57.400 54.840 0.076 0.000 0.747 122 L CB -0.513 41.469 42.059 -0.128 0.000 0.896 122 L HN 0.527 nan 8.230 nan 0.000 0.432 123 M N -0.696 119.117 119.600 0.354 0.000 2.080 123 M HA -0.297 4.181 4.480 -0.002 0.000 0.260 123 M C 2.375 178.800 176.300 0.210 0.000 1.068 123 M CA 2.255 57.712 55.300 0.262 0.000 1.109 123 M CB -0.215 32.346 32.600 -0.065 0.000 1.342 123 M HN 0.310 nan 8.290 nan 0.000 0.405 124 K N -0.097 120.395 120.400 0.153 0.000 2.057 124 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 124 K C 1.741 178.437 176.600 0.161 0.000 1.049 124 K CA 1.512 57.885 56.287 0.143 0.000 0.931 124 K CB -0.197 32.366 32.500 0.106 0.000 0.714 124 K HN 0.433 nan 8.250 nan 0.000 0.440 125 A N 0.572 123.483 122.820 0.151 0.000 1.898 125 A HA -0.069 4.249 4.320 -0.002 0.000 0.216 125 A C 2.208 179.872 177.584 0.134 0.000 1.181 125 A CA 1.431 53.526 52.037 0.097 0.000 0.620 125 A CB -0.524 18.539 19.000 0.106 0.000 0.819 125 A HN 0.170 nan 8.150 nan 0.000 0.442 126 V N -0.130 119.947 119.914 0.271 0.000 2.407 126 V HA -0.232 3.886 4.120 -0.002 0.000 0.248 126 V C 2.998 179.417 176.094 0.541 0.000 1.055 126 V CA 1.888 64.442 62.300 0.422 0.000 1.049 126 V CB -1.113 31.058 31.823 0.581 0.000 0.662 126 V HN 0.605 nan 8.190 nan 0.000 0.455 127 A N 0.502 123.591 122.820 0.450 0.000 1.929 127 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 127 A C 2.420 180.216 177.584 0.353 0.000 1.176 127 A CA 2.253 54.503 52.037 0.355 0.000 0.628 127 A CB -0.648 18.527 19.000 0.292 0.000 0.816 127 A HN 0.619 nan 8.150 nan 0.000 0.444 128 T N -4.699 110.003 114.554 0.247 0.000 3.037 128 T HA 0.206 4.554 4.350 -0.002 0.000 0.251 128 T C 1.371 176.111 174.700 0.068 0.000 1.079 128 T CA 1.035 63.234 62.100 0.164 0.000 1.067 128 T CB 0.335 69.265 68.868 0.102 0.000 0.948 128 T HN 0.027 nan 8.240 nan 0.000 0.496 129 V N 0.409 120.300 119.914 -0.038 0.000 2.806 129 V HA 0.636 4.755 4.120 -0.002 0.000 0.239 129 V C 1.526 177.366 176.094 -0.423 0.000 1.113 129 V CA 0.858 62.990 62.300 -0.279 0.000 1.137 129 V CB 0.058 31.504 31.823 -0.628 0.000 0.865 129 V HN 0.934 nan 8.190 nan 0.000 0.482 130 G N -0.170 108.324 108.800 -0.511 0.000 2.293 130 G HA2 0.054 4.013 3.960 -0.002 0.000 0.282 130 G HA3 0.054 4.013 3.960 -0.002 0.000 0.282 130 G C -3.268 171.288 174.900 -0.574 0.000 1.299 130 G CA -0.795 43.562 45.100 -1.238 0.000 1.018 130 G HN 0.086 nan 8.290 nan 0.000 0.478 131 P HA 0.421 nan 4.420 nan 0.000 0.265 131 P C -0.236 177.068 177.300 0.007 0.000 1.193 131 P CA 0.080 63.161 63.100 -0.032 0.000 0.765 131 P CB 0.435 32.157 31.700 0.037 0.000 0.823 132 I N 1.752 122.369 120.570 0.078 0.000 2.509 132 I HA 0.213 4.382 4.170 -0.002 0.000 0.293 132 I C 0.407 176.583 176.117 0.100 0.000 1.020 132 I CA -0.544 60.817 61.300 0.100 0.000 1.088 132 I CB 1.637 39.687 38.000 0.084 0.000 1.267 132 I HN 0.174 nan 8.210 nan 0.000 0.430 133 S N 4.873 120.666 115.700 0.155 0.000 2.548 133 S HA 0.596 5.064 4.470 -0.002 0.000 0.277 133 S C -0.033 174.583 174.600 0.028 0.000 1.315 133 S CA -0.520 57.746 58.200 0.109 0.000 1.050 133 S CB 1.153 64.475 63.200 0.204 0.000 0.918 133 S HN 0.487 nan 8.310 nan 0.000 0.497 134 V N -0.267 119.617 119.914 -0.050 0.000 3.114 134 V HA 1.002 5.120 4.120 -0.002 0.000 0.308 134 V C -0.502 175.512 176.094 -0.134 0.000 1.168 134 V CA -1.336 60.905 62.300 -0.099 0.000 1.015 134 V CB 1.476 33.209 31.823 -0.150 0.000 1.050 134 V HN 0.896 nan 8.190 nan 0.000 0.433 135 A N 3.658 126.400 122.820 -0.131 0.000 2.324 135 A HA 0.995 5.314 4.320 -0.002 0.000 0.330 135 A C -0.393 177.109 177.584 -0.137 0.000 1.165 135 A CA -0.622 51.332 52.037 -0.138 0.000 0.813 135 A CB 0.922 19.854 19.000 -0.114 0.000 1.197 135 A HN 1.836 nan 8.150 nan 0.000 0.484 136 I N -1.509 118.969 120.570 -0.152 0.000 2.969 136 I HA 0.560 4.729 4.170 -0.002 0.000 0.307 136 I C -0.999 175.037 176.117 -0.136 0.000 1.149 136 I CA -0.988 60.224 61.300 -0.146 0.000 1.008 136 I CB 2.184 40.075 38.000 -0.183 0.000 1.232 136 I HN 0.435 nan 8.210 nan 0.000 0.435 137 D N 3.459 123.789 120.400 -0.117 0.000 2.352 137 D HA 0.474 5.112 4.640 -0.002 0.000 0.245 137 D C 0.290 176.501 176.300 -0.149 0.000 1.224 137 D CA -0.088 53.867 54.000 -0.076 0.000 0.879 137 D CB 1.457 42.255 40.800 -0.002 0.000 1.057 137 D HN 0.751 nan 8.370 nan 0.000 0.491 138 A N 2.953 125.610 122.820 -0.270 0.000 2.594 138 A HA 0.417 4.735 4.320 -0.002 0.000 0.287 138 A C 1.361 178.826 177.584 -0.198 0.000 1.227 138 A CA -0.049 51.602 52.037 -0.643 0.000 0.952 138 A CB 0.241 18.660 19.000 -0.968 0.000 1.161 138 A HN 0.521 nan 8.150 nan 0.000 0.524 139 G N -0.627 108.134 108.800 -0.065 0.000 3.314 139 G HA2 0.345 4.304 3.960 -0.002 0.000 0.238 139 G HA3 0.345 4.304 3.960 -0.002 0.000 0.238 139 G C 0.073 174.859 174.900 -0.189 0.000 1.184 139 G CA -0.077 44.955 45.100 -0.112 0.000 0.806 139 G HN 0.585 nan 8.290 nan 0.000 0.536 140 H N -1.331 117.842 119.070 0.171 0.000 2.502 140 H HA 0.329 4.884 4.556 -0.002 0.000 0.338 140 H C 1.155 176.678 175.328 0.325 0.000 1.155 140 H CA -0.524 55.662 56.048 0.230 0.000 1.237 140 H CB 2.074 31.995 29.762 0.264 0.000 1.534 140 H HN 0.122 nan 8.280 nan 0.000 0.523 141 E N 1.003 121.429 120.200 0.378 0.000 2.097 141 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 141 E C 1.742 178.679 176.600 0.561 0.000 1.000 141 E CA 2.173 58.827 56.400 0.425 0.000 0.804 141 E CB -0.014 29.871 29.700 0.307 0.000 0.740 141 E HN 0.674 nan 8.360 nan 0.000 0.454 142 S N -0.601 115.420 115.700 0.534 0.000 2.400 142 S HA -0.215 4.254 4.470 -0.002 0.000 0.232 142 S C 1.977 177.027 174.600 0.749 0.000 1.025 142 S CA 1.139 59.697 58.200 0.596 0.000 0.993 142 S CB -0.729 62.795 63.200 0.540 0.000 0.808 142 S HN 0.430 nan 8.310 nan 0.000 0.478 143 F N 2.190 122.480 119.950 0.568 0.000 2.163 143 F HA 0.201 4.726 4.527 -0.003 0.000 0.297 143 F C 1.986 178.136 175.800 0.583 0.000 1.094 143 F CA 0.822 59.015 58.000 0.322 0.000 1.290 143 F CB -0.233 38.854 39.000 0.145 0.000 1.017 143 F HN 0.103 nan 8.300 nan 0.000 0.483 144 L N -1.077 120.548 121.223 0.670 0.000 2.042 144 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 144 L C 1.887 178.964 176.870 0.345 0.000 1.076 144 L CA 1.406 56.563 54.840 0.529 0.000 0.749 144 L CB -0.784 41.420 42.059 0.242 0.000 0.893 144 L HN 0.088 nan 8.230 nan 0.000 0.432 145 F N -2.056 118.095 119.950 0.335 0.000 2.797 145 F HA 0.039 4.565 4.527 -0.002 0.000 0.302 145 F C 0.876 176.700 175.800 0.040 0.000 1.130 145 F CA -0.689 57.413 58.000 0.170 0.000 1.387 145 F CB -0.405 38.682 39.000 0.144 0.000 1.107 145 F HN -0.062 nan 8.300 nan 0.000 0.577 146 Y N 2.212 122.524 120.300 0.019 0.000 2.721 146 Y HA -0.017 4.532 4.550 -0.003 0.000 0.329 146 Y C 1.059 176.696 175.900 -0.438 0.000 1.211 146 Y CA 0.132 58.115 58.100 -0.195 0.000 1.512 146 Y CB 0.397 38.583 38.460 -0.457 0.000 1.249 146 Y HN -0.097 nan 8.280 nan 0.000 0.549 147 K N 4.120 123.853 120.400 -1.110 0.000 2.493 147 K HA 0.145 4.464 4.320 -0.002 0.000 0.201 147 K C -0.587 175.382 176.600 -1.052 0.000 1.355 147 K CA 0.611 56.330 56.287 -0.946 0.000 0.953 147 K CB 0.670 32.900 32.500 -0.450 0.000 1.316 147 K HN 0.879 nan 8.250 nan 0.000 0.522 148 E N -0.992 118.633 120.200 -0.958 0.000 2.449 148 E HA 0.587 4.935 4.350 -0.002 0.000 0.278 148 E C -0.038 176.427 176.600 -0.225 0.000 0.992 148 E CA -0.934 55.159 56.400 -0.512 0.000 0.807 148 E CB 1.624 31.163 29.700 -0.268 0.000 1.350 148 E HN 0.078 nan 8.360 nan 0.000 0.462 149 G N 0.263 109.028 108.800 -0.059 0.000 2.693 149 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.226 149 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.226 149 G C -0.614 174.396 174.900 0.183 0.000 1.354 149 G CA -0.354 44.772 45.100 0.043 0.000 0.873 149 G HN 0.556 nan 8.290 nan 0.000 0.562 150 I N 0.630 121.304 120.570 0.175 0.000 2.325 150 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 150 I C 0.342 176.660 176.117 0.335 0.000 1.019 150 I CA -0.545 60.892 61.300 0.228 0.000 1.302 150 I CB 1.285 39.399 38.000 0.191 0.000 1.401 150 I HN 0.540 nan 8.210 nan 0.000 0.485 151 Y N 7.714 128.157 120.300 0.238 0.000 2.465 151 Y HA 0.230 4.779 4.550 -0.002 0.000 0.331 151 Y C -1.035 175.054 175.900 0.314 0.000 1.102 151 Y CA 0.063 58.324 58.100 0.268 0.000 1.358 151 Y CB 0.446 38.963 38.460 0.095 0.000 1.213 151 Y HN 0.462 nan 8.280 nan 0.000 0.525 152 F N 6.640 126.329 119.950 -0.435 0.000 2.585 152 F HA 0.346 4.872 4.527 -0.002 0.000 0.319 152 F C -1.619 173.942 175.800 -0.399 0.000 1.165 152 F CA -0.742 56.972 58.000 -0.476 0.000 0.949 152 F CB 1.187 39.980 39.000 -0.345 0.000 1.218 152 F HN 0.489 nan 8.300 nan 0.000 0.453 153 E N 8.810 128.514 120.200 -0.826 0.000 2.186 153 E HA 0.444 4.793 4.350 -0.002 0.000 0.255 153 E C -2.278 173.898 176.600 -0.707 0.000 0.881 153 E CA -2.870 53.152 56.400 -0.630 0.000 0.752 153 E CB 1.570 30.962 29.700 -0.514 0.000 1.176 153 E HN 0.285 nan 8.360 nan 0.000 0.421 154 P HA -0.116 nan 4.420 nan 0.000 0.221 154 P C 0.285 177.468 177.300 -0.195 0.000 1.145 154 P CA 0.938 63.869 63.100 -0.283 0.000 0.795 154 P CB 0.442 32.155 31.700 0.021 0.000 0.775 155 D N -1.487 118.762 120.400 -0.251 0.000 2.328 155 D HA 0.010 4.649 4.640 -0.002 0.000 0.221 155 D C -0.005 176.145 176.300 -0.250 0.000 1.072 155 D CA -0.245 53.653 54.000 -0.170 0.000 0.850 155 D CB -0.531 40.244 40.800 -0.042 0.000 0.922 155 D HN -0.002 nan 8.370 nan 0.000 0.516 156 c N 0.380 118.742 118.600 -0.397 0.000 2.657 156 c HA 0.327 4.895 4.570 -0.002 0.000 0.420 156 c C 0.670 174.691 174.090 -0.116 0.000 1.323 156 c CA -0.243 55.904 56.329 -0.304 0.000 1.894 156 c CB -0.145 42.063 42.510 -0.503 0.000 2.681 156 c HN 0.302 nan 8.230 nan 0.000 0.613 157 S N 2.228 117.914 115.700 -0.023 0.000 2.554 157 S HA 0.296 4.765 4.470 -0.002 0.000 0.278 157 S C 0.742 175.324 174.600 -0.031 0.000 1.242 157 S CA -0.438 57.759 58.200 -0.005 0.000 1.051 157 S CB 1.172 64.386 63.200 0.023 0.000 0.986 157 S HN 0.829 nan 8.310 nan 0.000 0.502 158 S N 3.156 118.850 115.700 -0.011 0.000 2.556 158 S HA 0.203 4.672 4.470 -0.002 0.000 0.216 158 S C 0.926 175.522 174.600 -0.007 0.000 0.970 158 S CA -0.166 58.031 58.200 -0.005 0.000 0.912 158 S CB 0.061 63.275 63.200 0.023 0.000 0.790 158 S HN 0.810 nan 8.310 nan 0.000 0.504 159 E N 0.523 120.718 120.200 -0.007 0.000 2.474 159 E HA 0.100 4.448 4.350 -0.002 0.000 0.215 159 E C -0.697 175.892 176.600 -0.018 0.000 0.867 159 E CA 0.124 56.518 56.400 -0.010 0.000 1.135 159 E CB 0.580 30.279 29.700 -0.002 0.000 1.147 159 E HN 0.241 nan 8.360 nan 0.000 0.534 160 D N 1.558 121.949 120.400 -0.016 0.000 2.472 160 D HA 0.239 4.878 4.640 -0.002 0.000 0.234 160 D C -0.639 175.645 176.300 -0.028 0.000 1.088 160 D CA -0.096 53.891 54.000 -0.021 0.000 0.882 160 D CB 1.123 41.915 40.800 -0.013 0.000 1.037 160 D HN -0.041 nan 8.370 nan 0.000 0.520 161 M N 1.564 121.139 119.600 -0.041 0.000 2.300 161 M HA 0.160 4.638 4.480 -0.002 0.000 0.348 161 M C 0.550 176.825 176.300 -0.043 0.000 1.151 161 M CA -0.524 54.745 55.300 -0.051 0.000 1.046 161 M CB 1.425 33.984 32.600 -0.069 0.000 1.647 161 M HN 0.063 nan 8.290 nan 0.000 0.451 162 D N -0.887 119.494 120.400 -0.032 0.000 2.469 162 D HA 0.135 4.774 4.640 -0.002 0.000 0.215 162 D C -0.464 175.875 176.300 0.064 0.000 1.154 162 D CA 0.055 54.053 54.000 -0.004 0.000 0.832 162 D CB 0.060 40.845 40.800 -0.024 0.000 1.008 162 D HN 0.529 nan 8.370 nan 0.000 0.506 163 H N -0.471 118.537 119.070 -0.102 0.000 3.029 163 H HA 0.630 5.185 4.556 -0.002 0.000 0.358 163 H C -0.897 174.366 175.328 -0.109 0.000 1.129 163 H CA -0.784 55.203 56.048 -0.100 0.000 1.230 163 H CB 1.984 31.623 29.762 -0.204 0.000 1.827 163 H HN 0.014 nan 8.280 nan 0.000 0.530 164 G N 2.777 111.414 108.800 -0.272 0.000 2.379 164 G HA2 0.595 4.554 3.960 -0.002 0.000 0.327 164 G HA3 0.595 4.554 3.960 -0.002 0.000 0.327 164 G C -0.710 173.885 174.900 -0.508 0.000 1.145 164 G CA -0.010 44.908 45.100 -0.303 0.000 0.905 164 G HN 0.768 nan 8.290 nan 0.000 0.466 165 V N -0.078 119.609 119.914 -0.378 0.000 3.069 165 V HA 0.872 4.990 4.120 -0.002 0.000 0.312 165 V C -1.318 174.680 176.094 -0.160 0.000 1.369 165 V CA -1.255 60.839 62.300 -0.344 0.000 1.047 165 V CB 1.569 33.152 31.823 -0.400 0.000 1.098 165 V HN 0.834 nan 8.190 nan 0.000 0.473 166 L N 0.415 121.576 121.223 -0.104 0.000 2.439 166 L HA 0.768 5.106 4.340 -0.002 0.000 0.270 166 L C -0.932 175.969 176.870 0.052 0.000 0.972 166 L CA -0.298 54.537 54.840 -0.008 0.000 0.836 166 L CB 1.863 43.934 42.059 0.020 0.000 1.255 166 L HN 0.623 nan 8.230 nan 0.000 0.404 167 V N 5.857 125.817 119.914 0.078 0.000 2.432 167 V HA 0.176 4.295 4.120 -0.002 0.000 0.271 167 V C 0.967 177.216 176.094 0.259 0.000 1.046 167 V CA 0.248 62.650 62.300 0.169 0.000 0.945 167 V CB 1.305 33.185 31.823 0.094 0.000 0.992 167 V HN 0.690 nan 8.190 nan 0.000 0.471 168 V N 2.285 122.397 119.914 0.331 0.000 3.578 168 V HA 0.792 4.911 4.120 -0.002 0.000 0.290 168 V C 0.655 176.965 176.094 0.360 0.000 1.376 168 V CA 0.863 63.391 62.300 0.381 0.000 1.083 168 V CB -0.164 31.881 31.823 0.370 0.000 0.911 168 V HN 1.003 nan 8.190 nan 0.000 0.433 169 G N -0.099 108.897 108.800 0.327 0.000 2.323 169 G HA2 0.518 4.476 3.960 -0.002 0.000 0.291 169 G HA3 0.518 4.476 3.960 -0.002 0.000 0.291 169 G C -1.578 173.493 174.900 0.284 0.000 1.278 169 G CA -0.158 45.011 45.100 0.115 0.000 0.860 169 G HN 1.085 nan 8.290 nan 0.000 0.504 170 Y N -2.454 117.857 120.300 0.020 0.000 2.677 170 Y HA 0.860 5.409 4.550 -0.002 0.000 0.334 170 Y C 0.204 175.835 175.900 -0.448 0.000 1.196 170 Y CA -0.521 57.463 58.100 -0.194 0.000 1.059 170 Y CB 1.211 39.483 38.460 -0.313 0.000 1.315 170 Y HN 1.817 nan 8.280 nan 0.000 0.455 171 G N 0.572 108.942 108.800 -0.718 0.000 2.494 171 G HA2 0.588 4.547 3.960 -0.002 0.000 0.308 171 G HA3 0.588 4.547 3.960 -0.002 0.000 0.308 171 G C -2.159 172.224 174.900 -0.861 0.000 1.263 171 G CA -0.421 44.207 45.100 -0.786 0.000 0.840 171 G HN 1.253 nan 8.290 nan 0.000 0.479 172 F N -0.620 119.089 119.950 -0.401 0.000 2.654 172 F HA 0.873 5.399 4.527 -0.002 0.000 0.308 172 F C -0.823 175.066 175.800 0.149 0.000 1.108 172 F CA -1.200 56.736 58.000 -0.108 0.000 0.957 172 F CB 1.812 40.752 39.000 -0.100 0.000 1.309 172 F HN 0.816 nan 8.300 nan 0.000 0.446 173 E N 0.450 120.878 120.200 0.380 0.000 2.390 173 E HA 0.484 4.833 4.350 -0.002 0.000 0.277 173 E C -1.496 175.245 176.600 0.233 0.000 0.939 173 E CA -1.175 55.385 56.400 0.267 0.000 0.769 173 E CB 1.997 31.801 29.700 0.173 0.000 1.251 173 E HN 0.822 nan 8.360 nan 0.000 0.450 174 S N 1.362 117.165 115.700 0.171 0.000 2.549 174 S HA 0.342 4.810 4.470 -0.002 0.000 0.279 174 S C -0.002 174.641 174.600 0.071 0.000 1.321 174 S CA 0.480 58.743 58.200 0.105 0.000 1.054 174 S CB 0.398 63.643 63.200 0.075 0.000 0.899 174 S HN 0.671 nan 8.310 nan 0.000 0.497 175 T N 0.830 115.411 114.554 0.046 0.000 2.883 175 T HA 0.478 4.826 4.350 -0.002 0.000 0.296 175 T C 0.542 175.245 174.700 0.005 0.000 1.117 175 T CA -0.884 61.232 62.100 0.026 0.000 1.006 175 T CB 1.228 70.113 68.868 0.028 0.000 1.191 175 T HN 0.570 nan 8.240 nan 0.000 0.508 176 E N 0.879 121.078 120.200 -0.001 0.000 2.118 176 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 176 E C 1.778 178.364 176.600 -0.022 0.000 0.992 176 E CA 1.713 58.107 56.400 -0.010 0.000 0.804 176 E CB -0.091 29.603 29.700 -0.010 0.000 0.741 176 E HN 0.770 nan 8.360 nan 0.000 0.458 177 S N -0.387 115.293 115.700 -0.033 0.000 2.577 177 S HA 0.040 4.509 4.470 -0.002 0.000 0.219 177 S C 0.038 174.601 174.600 -0.061 0.000 0.962 177 S CA 0.058 58.225 58.200 -0.054 0.000 0.921 177 S CB 0.213 63.363 63.200 -0.083 0.000 0.789 177 S HN 0.129 nan 8.310 nan 0.000 0.497 178 D N 0.801 121.175 120.400 -0.043 0.000 3.077 178 D HA -0.112 4.526 4.640 -0.002 0.000 0.212 178 D C -1.267 174.999 176.300 -0.057 0.000 1.125 178 D CA 0.987 54.960 54.000 -0.045 0.000 0.970 178 D CB -1.588 39.180 40.800 -0.053 0.000 1.110 178 D HN 0.539 nan 8.370 nan 0.000 0.419 179 D N 0.874 121.234 120.400 -0.066 0.000 2.467 179 D HA 0.165 4.803 4.640 -0.002 0.000 0.220 179 D C 1.069 177.362 176.300 -0.010 0.000 1.103 179 D CA -0.343 53.609 54.000 -0.081 0.000 0.886 179 D CB 0.538 41.237 40.800 -0.168 0.000 1.025 179 D HN 0.087 nan 8.370 nan 0.000 0.514 180 N N 1.101 119.812 118.700 0.017 0.000 2.250 180 N HA 0.012 4.751 4.740 -0.002 0.000 0.190 180 N C 0.099 175.700 175.510 0.151 0.000 1.116 180 N CA 0.106 53.216 53.050 0.099 0.000 0.881 180 N CB 1.367 39.906 38.487 0.087 0.000 1.006 180 N HN 0.239 nan 8.380 nan 0.000 0.491 181 K N 0.862 121.297 120.400 0.057 0.000 2.159 181 K HA 0.324 4.643 4.320 -0.002 0.000 0.266 181 K C -0.975 175.619 176.600 -0.009 0.000 0.975 181 K CA -0.595 55.666 56.287 -0.044 0.000 0.865 181 K CB 1.302 33.707 32.500 -0.158 0.000 1.087 181 K HN 0.031 nan 8.250 nan 0.000 0.446 182 Y N -1.485 118.770 120.300 -0.076 0.000 2.588 182 Y HA 0.541 5.089 4.550 -0.002 0.000 0.343 182 Y C -1.493 174.351 175.900 -0.094 0.000 1.065 182 Y CA -1.643 56.433 58.100 -0.039 0.000 1.038 182 Y CB 0.766 39.280 38.460 0.090 0.000 1.297 182 Y HN 0.482 nan 8.280 nan 0.000 0.467 183 W N 2.967 124.495 121.300 0.378 0.000 2.390 183 W HA 0.547 5.206 4.660 -0.002 0.000 0.312 183 W C -0.879 175.904 176.519 0.439 0.000 1.123 183 W CA -0.794 56.750 57.345 0.333 0.000 1.202 183 W CB 1.679 31.293 29.460 0.256 0.000 1.251 183 W HN 0.475 nan 8.180 nan 0.000 0.511 184 L N 5.429 127.043 121.223 0.653 0.000 2.283 184 L HA 0.480 4.819 4.340 -0.002 0.000 0.287 184 L C -0.674 176.471 176.870 0.458 0.000 1.073 184 L CA -0.258 54.892 54.840 0.516 0.000 0.822 184 L CB 0.153 42.447 42.059 0.391 0.000 1.186 184 L HN 0.185 nan 8.230 nan 0.000 0.436 185 V N 5.569 125.722 119.914 0.398 0.000 2.495 185 V HA 0.389 4.507 4.120 -0.002 0.000 0.298 185 V C 0.005 176.144 176.094 0.075 0.000 1.031 185 V CA -0.929 61.517 62.300 0.243 0.000 0.871 185 V CB 1.690 33.609 31.823 0.160 0.000 0.988 185 V HN 0.674 nan 8.190 nan 0.000 0.432 186 K N 3.986 124.315 120.400 -0.118 0.000 2.276 186 K HA 0.298 4.617 4.320 -0.002 0.000 0.285 186 K C -0.176 176.186 176.600 -0.397 0.000 1.062 186 K CA -0.329 55.569 56.287 -0.648 0.000 0.918 186 K CB 0.555 32.834 32.500 -0.369 0.000 1.055 186 K HN 0.709 nan 8.250 nan 0.000 0.477 187 N N 0.783 119.229 118.700 -0.424 0.000 2.491 187 N HA 0.196 4.935 4.740 -0.002 0.000 0.279 187 N C -0.760 174.538 175.510 -0.354 0.000 1.236 187 N CA -0.471 52.326 53.050 -0.421 0.000 0.982 187 N CB 1.363 39.502 38.487 -0.579 0.000 1.194 187 N HN 0.525 nan 8.380 nan 0.000 0.582 188 S N -0.274 115.204 115.700 -0.370 0.000 2.558 188 S HA 0.299 4.767 4.470 -0.002 0.000 0.238 188 S C -0.669 173.872 174.600 -0.099 0.000 1.183 188 S CA -0.679 57.320 58.200 -0.335 0.000 1.185 188 S CB -0.599 62.270 63.200 -0.551 0.000 1.003 188 S HN 0.537 nan 8.310 nan 0.000 0.478 189 W N 1.928 123.028 121.300 -0.334 0.000 2.771 189 W HA 0.619 5.278 4.660 -0.001 0.000 0.412 189 W C 1.033 177.467 176.519 -0.140 0.000 0.965 189 W CA -0.533 56.625 57.345 -0.312 0.000 2.045 189 W CB -0.042 29.101 29.460 -0.527 0.000 1.176 189 W HN 0.812 nan 8.180 nan 0.000 0.634 190 G N 0.802 109.648 108.800 0.077 0.000 2.758 190 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.686 190 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.686 190 G C 0.582 175.573 174.900 0.152 0.000 1.389 190 G CA -0.380 44.771 45.100 0.086 0.000 0.845 190 G HN 0.247 nan 8.290 nan 0.000 0.572 191 E N 0.134 120.406 120.200 0.120 0.000 2.418 191 E HA -0.025 4.323 4.350 -0.002 0.000 0.197 191 E C 2.015 178.700 176.600 0.141 0.000 1.026 191 E CA 1.176 57.658 56.400 0.137 0.000 0.862 191 E CB 0.173 29.936 29.700 0.104 0.000 0.799 191 E HN 0.728 nan 8.360 nan 0.000 0.518 192 E N -0.024 120.263 120.200 0.145 0.000 2.230 192 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 192 E C 0.314 176.991 176.600 0.127 0.000 0.987 192 E CA -0.073 56.393 56.400 0.110 0.000 0.841 192 E CB 0.081 29.828 29.700 0.079 0.000 0.783 192 E HN 0.179 nan 8.360 nan 0.000 0.481 193 W N 2.007 123.332 121.300 0.042 0.000 2.190 193 W HA 0.261 4.920 4.660 -0.002 0.000 0.330 193 W C 1.111 177.660 176.519 0.050 0.000 1.299 193 W CA 1.441 58.821 57.345 0.058 0.000 1.215 193 W CB 0.317 29.874 29.460 0.162 0.000 1.147 193 W HN 0.280 nan 8.180 nan 0.000 0.563 194 G N 4.343 112.433 108.800 -1.183 0.000 2.547 194 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.271 194 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.271 194 G C -0.304 174.349 174.900 -0.411 0.000 1.209 194 G CA 0.291 44.724 45.100 -1.113 0.000 0.959 194 G HN 1.005 nan 8.290 nan 0.000 0.563 195 M N 2.086 121.601 119.600 -0.143 0.000 2.495 195 M HA 0.489 4.967 4.480 -0.002 0.000 0.346 195 M C 1.204 177.565 176.300 0.103 0.000 1.251 195 M CA 1.071 56.351 55.300 -0.032 0.000 1.249 195 M CB -0.506 32.117 32.600 0.039 0.000 1.229 195 M HN 2.547 nan 8.290 nan 0.000 0.450 196 G N 2.197 111.042 108.800 0.075 0.000 2.225 196 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.267 196 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.267 196 G C 0.747 175.807 174.900 0.266 0.000 1.024 196 G CA 0.313 45.505 45.100 0.153 0.000 0.784 196 G HN 1.582 nan 8.290 nan 0.000 0.507 197 G N -2.806 106.150 108.800 0.260 0.000 2.195 197 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.246 197 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.246 197 G C 0.322 175.335 174.900 0.189 0.000 0.984 197 G CA 0.750 46.029 45.100 0.299 0.000 0.633 197 G HN 1.215 nan 8.290 nan 0.000 0.525 198 Y N -0.892 119.525 120.300 0.194 0.000 2.488 198 Y HA 0.714 5.263 4.550 -0.002 0.000 0.325 198 Y C 0.414 176.394 175.900 0.133 0.000 1.204 198 Y CA -0.400 57.796 58.100 0.160 0.000 1.229 198 Y CB 2.183 40.696 38.460 0.089 0.000 1.274 198 Y HN 0.412 nan 8.280 nan 0.000 0.493 199 V N 2.354 122.377 119.914 0.183 0.000 2.733 199 V HA 0.452 4.571 4.120 -0.002 0.000 0.306 199 V C -1.547 174.539 176.094 -0.013 0.000 1.084 199 V CA -1.135 61.069 62.300 -0.160 0.000 0.905 199 V CB 1.737 33.272 31.823 -0.480 0.000 1.010 199 V HN 0.720 nan 8.190 nan 0.000 0.424 200 K N 7.412 127.788 120.400 -0.039 0.000 2.267 200 K HA 0.569 4.887 4.320 -0.002 0.000 0.282 200 K C -0.438 176.282 176.600 0.200 0.000 1.078 200 K CA -0.116 56.207 56.287 0.061 0.000 0.903 200 K CB 1.107 33.412 32.500 -0.325 0.000 1.111 200 K HN 0.661 nan 8.250 nan 0.000 0.475 201 M N 2.139 121.972 119.600 0.388 0.000 2.318 201 M HA 0.319 4.798 4.480 -0.002 0.000 0.347 201 M C 0.178 176.802 176.300 0.541 0.000 1.175 201 M CA -0.862 54.744 55.300 0.510 0.000 1.075 201 M CB 1.709 34.628 32.600 0.533 0.000 1.614 201 M HN 0.606 nan 8.290 nan 0.000 0.456 202 A N 3.124 126.229 122.820 0.476 0.000 2.546 202 A HA 0.137 4.456 4.320 -0.002 0.000 0.243 202 A C -0.142 177.651 177.584 0.347 0.000 1.063 202 A CA 0.320 52.531 52.037 0.289 0.000 0.757 202 A CB -0.002 19.035 19.000 0.063 0.000 0.991 202 A HN 0.823 nan 8.150 nan 0.000 0.503 203 K N 1.930 122.393 120.400 0.105 0.000 2.221 203 K HA 0.384 4.702 4.320 -0.002 0.000 0.258 203 K C -0.905 175.671 176.600 -0.040 0.000 0.944 203 K CA -0.495 55.721 56.287 -0.119 0.000 0.823 203 K CB 0.713 32.726 32.500 -0.813 0.000 1.113 203 K HN 0.707 nan 8.250 nan 0.000 0.431 204 D N 2.785 123.224 120.400 0.065 0.000 2.835 204 D HA -0.147 4.491 4.640 -0.002 0.000 0.230 204 D C -0.825 175.513 176.300 0.062 0.000 1.130 204 D CA 0.803 54.831 54.000 0.046 0.000 0.738 204 D CB -0.537 40.228 40.800 -0.059 0.000 1.090 204 D HN 0.651 nan 8.370 nan 0.000 0.433 205 R N 0.589 121.173 120.500 0.141 0.000 2.835 205 R HA 0.207 4.545 4.340 -0.002 0.000 0.290 205 R C 0.197 176.629 176.300 0.219 0.000 1.410 205 R CA -0.726 55.459 56.100 0.141 0.000 1.590 205 R CB 0.676 31.049 30.300 0.121 0.000 1.288 205 R HN 0.020 nan 8.270 nan 0.000 0.637 206 R N 1.416 122.015 120.500 0.165 0.000 3.264 206 R HA -0.227 4.112 4.340 -0.002 0.000 0.251 206 R C -0.352 176.058 176.300 0.184 0.000 0.971 206 R CA 0.640 56.833 56.100 0.155 0.000 0.658 206 R CB -1.845 28.535 30.300 0.133 0.000 1.095 206 R HN 0.755 nan 8.270 nan 0.000 0.443 207 N N 0.486 119.316 118.700 0.216 0.000 2.727 207 N HA -0.234 4.505 4.740 -0.002 0.000 0.251 207 N C -0.163 175.474 175.510 0.211 0.000 1.040 207 N CA 1.234 54.406 53.050 0.204 0.000 0.712 207 N CB -0.906 37.654 38.487 0.122 0.000 0.912 207 N HN 0.622 nan 8.380 nan 0.000 0.545 208 H N 0.718 119.901 119.070 0.188 0.000 3.157 208 H HA 0.083 4.638 4.556 -0.002 0.000 0.299 208 H C 0.954 176.353 175.328 0.118 0.000 0.961 208 H CA 1.614 57.759 56.048 0.161 0.000 1.428 208 H CB 0.083 29.997 29.762 0.252 0.000 1.459 208 H HN 0.624 nan 8.280 nan 0.000 0.566 209 c N 3.011 121.409 118.600 -0.336 0.000 4.400 209 c HA -0.204 4.364 4.570 -0.002 0.000 0.275 209 c C 1.634 175.663 174.090 -0.102 0.000 1.391 209 c CA 0.999 57.174 56.329 -0.257 0.000 1.816 209 c CB -2.250 40.092 42.510 -0.280 0.000 1.404 209 c HN 1.285 nan 8.230 nan 0.000 0.754 210 G N -0.512 108.262 108.800 -0.044 0.000 2.147 210 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.244 210 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.244 210 G C 0.534 175.401 174.900 -0.054 0.000 1.005 210 G CA 0.487 45.567 45.100 -0.033 0.000 0.713 210 G HN 0.941 nan 8.290 nan 0.000 0.515 211 I N -0.077 120.460 120.570 -0.055 0.000 2.335 211 I HA 0.006 4.174 4.170 -0.002 0.000 0.251 211 I C 2.509 178.514 176.117 -0.186 0.000 1.129 211 I CA 2.111 63.323 61.300 -0.146 0.000 1.402 211 I CB -0.006 37.872 38.000 -0.204 0.000 1.069 211 I HN 0.403 nan 8.210 nan 0.000 0.424 212 A N -1.098 121.654 122.820 -0.113 0.000 2.275 212 A HA 0.084 4.402 4.320 -0.002 0.000 0.212 212 A C 2.064 179.622 177.584 -0.044 0.000 1.201 212 A CA 0.545 52.526 52.037 -0.093 0.000 0.843 212 A CB -0.248 18.740 19.000 -0.020 0.000 0.873 212 A HN 0.396 nan 8.150 nan 0.000 0.492 213 S N -0.309 115.366 115.700 -0.042 0.000 2.496 213 S HA 0.306 4.774 4.470 -0.002 0.000 0.224 213 S C 0.982 175.562 174.600 -0.034 0.000 0.996 213 S CA 0.792 58.976 58.200 -0.027 0.000 0.927 213 S CB 0.173 63.358 63.200 -0.025 0.000 0.774 213 S HN 0.884 nan 8.310 nan 0.000 0.524 214 A N 0.886 123.674 122.820 -0.052 0.000 3.448 214 A HA 0.720 5.038 4.320 -0.002 0.000 0.232 214 A C -0.159 177.394 177.584 -0.052 0.000 1.018 214 A CA -0.404 51.599 52.037 -0.057 0.000 0.996 214 A CB 0.037 18.985 19.000 -0.086 0.000 1.283 214 A HN 0.300 nan 8.150 nan 0.000 0.586 215 A N 0.963 123.769 122.820 -0.023 0.000 2.301 215 A HA 0.903 5.221 4.320 -0.002 0.000 0.312 215 A C 0.361 177.992 177.584 0.078 0.000 1.182 215 A CA 0.291 52.331 52.037 0.006 0.000 0.826 215 A CB 0.571 19.560 19.000 -0.019 0.000 1.134 215 A HN 1.816 nan 8.150 nan 0.000 0.501 216 S N 0.450 116.237 115.700 0.144 0.000 2.611 216 S HA 0.814 5.283 4.470 -0.002 0.000 0.268 216 S C -1.039 173.740 174.600 0.300 0.000 1.156 216 S CA -0.573 57.743 58.200 0.193 0.000 0.817 216 S CB 0.918 64.234 63.200 0.193 0.000 1.122 216 S HN 1.771 nan 8.310 nan 0.000 0.466 217 Y N -1.981 118.369 120.300 0.084 0.000 2.571 217 Y HA 0.852 5.401 4.550 -0.003 0.000 0.341 217 Y C -3.364 172.296 175.900 -0.400 0.000 1.076 217 Y CA -2.549 55.463 58.100 -0.145 0.000 1.029 217 Y CB 1.155 39.566 38.460 -0.082 0.000 1.308 217 Y HN 0.564 nan 8.280 nan 0.000 0.461 218 P HA 0.134 nan 4.420 nan 0.000 0.275 218 P C -0.449 176.760 177.300 -0.151 0.000 1.227 218 P CA -0.108 62.580 63.100 -0.686 0.000 0.781 218 P CB 1.387 32.593 31.700 -0.822 0.000 0.906 219 T N 0.296 114.778 114.554 -0.120 0.000 2.728 219 T HA 0.452 4.800 4.350 -0.002 0.000 0.296 219 T C 0.277 174.964 174.700 -0.022 0.000 0.940 219 T CA -0.496 61.588 62.100 -0.026 0.000 1.013 219 T CB 0.137 68.966 68.868 -0.066 0.000 0.912 219 T HN 0.119 nan 8.240 nan 0.000 0.484 220 V N 0.000 119.913 119.914 -0.002 0.000 2.409 220 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 220 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556