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 3k24_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSAWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDNN 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 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 P HA 0.322 nan 4.420 nan 0.000 0.265 2 P C 0.289 177.646 177.300 0.095 0.000 1.193 2 P CA 0.070 63.190 63.100 0.034 0.000 0.765 2 P CB 0.374 32.056 31.700 -0.031 0.000 0.823 3 R N 0.267 120.803 120.500 0.061 0.000 2.275 3 R HA 0.155 4.833 4.340 0.564 0.000 0.199 3 R C 0.245 176.665 176.300 0.199 0.000 0.989 3 R CA 0.455 56.620 56.100 0.108 0.000 1.016 3 R CB 0.198 30.466 30.300 -0.053 0.000 0.918 3 R HN 0.362 nan 8.270 nan 0.000 0.473 4 S N -0.170 115.524 115.700 -0.010 0.000 2.541 4 S HA 0.540 5.349 4.470 0.564 0.000 0.280 4 S C -1.208 173.069 174.600 -0.538 0.000 1.112 4 S CA -0.628 57.420 58.200 -0.254 0.000 0.925 4 S CB 2.658 65.786 63.200 -0.121 0.000 1.067 4 S HN -0.148 nan 8.310 nan 0.000 0.479 5 V N 2.557 121.984 119.914 -0.812 0.000 2.932 5 V HA 0.617 5.076 4.120 0.564 0.000 0.307 5 V C -1.567 174.172 176.094 -0.592 0.000 1.147 5 V CA -0.689 61.138 62.300 -0.789 0.000 0.951 5 V CB 2.295 33.534 31.823 -0.973 0.000 1.031 5 V HN 0.874 nan 8.190 nan 0.000 0.426 6 D N 2.181 122.234 120.400 -0.577 0.000 2.365 6 D HA 0.265 5.243 4.640 0.564 0.000 0.235 6 D C -0.161 175.922 176.300 -0.361 0.000 1.368 6 D CA -0.417 53.371 54.000 -0.354 0.000 1.001 6 D CB 1.107 41.781 40.800 -0.210 0.000 1.364 6 D HN 0.465 nan 8.370 nan 0.000 0.577 7 W N 2.648 123.879 121.300 -0.116 0.000 2.595 7 W HA 0.107 5.104 4.660 0.561 0.000 0.257 7 W C 2.184 178.661 176.519 -0.069 0.000 1.267 7 W CA -0.151 57.090 57.345 -0.173 0.000 1.300 7 W CB 0.202 29.527 29.460 -0.225 0.000 1.120 7 W HN 0.275 nan 8.180 nan 0.000 0.618 8 R N 0.626 121.202 120.500 0.127 0.000 2.083 8 R HA -0.181 4.498 4.340 0.564 0.000 0.237 8 R C 1.770 178.089 176.300 0.031 0.000 1.137 8 R CA 1.846 57.990 56.100 0.074 0.000 0.951 8 R CB -0.550 29.752 30.300 0.004 0.000 0.851 8 R HN 0.248 nan 8.270 nan 0.000 0.434 9 E N 0.231 120.421 120.200 -0.017 0.000 2.204 9 E HA -0.142 4.546 4.350 0.564 0.000 0.195 9 E C 1.532 178.148 176.600 0.026 0.000 0.990 9 E CA 0.912 57.299 56.400 -0.022 0.000 0.821 9 E CB 0.232 29.891 29.700 -0.069 0.000 0.750 9 E HN 0.121 nan 8.360 nan 0.000 0.477 10 K N -1.075 119.365 120.400 0.067 0.000 2.426 10 K HA 0.069 4.727 4.320 0.564 0.000 0.193 10 K C 0.911 177.702 176.600 0.319 0.000 1.028 10 K CA 0.780 57.185 56.287 0.197 0.000 1.047 10 K CB 1.279 33.896 32.500 0.194 0.000 0.821 10 K HN 0.249 nan 8.250 nan 0.000 0.513 11 G N 0.847 109.713 108.800 0.110 0.000 2.138 11 G HA2 -0.236 4.062 3.960 0.564 0.000 0.193 11 G HA3 -0.236 4.062 3.960 0.564 0.000 0.193 11 G C 0.273 174.651 174.900 -0.869 0.000 0.998 11 G CA -0.314 44.616 45.100 -0.283 0.000 0.668 11 G HN 0.228 nan 8.290 nan 0.000 0.516 12 Y N -0.222 119.778 120.300 -0.500 0.000 2.478 12 Y HA 0.449 5.337 4.550 0.563 0.000 0.261 12 Y C 1.291 177.078 175.900 -0.188 0.000 1.127 12 Y CA 0.204 58.072 58.100 -0.386 0.000 1.288 12 Y CB 0.960 39.413 38.460 -0.013 0.000 1.084 12 Y HN 0.193 nan 8.280 nan 0.000 0.530 13 V N 0.804 120.733 119.914 0.025 0.000 2.487 13 V HA 0.304 4.762 4.120 0.564 0.000 0.298 13 V C 0.215 176.343 176.094 0.058 0.000 1.028 13 V CA -1.172 61.183 62.300 0.092 0.000 0.860 13 V CB 1.334 33.266 31.823 0.182 0.000 0.991 13 V HN 0.192 nan 8.190 nan 0.000 0.427 14 T N 3.603 118.194 114.554 0.062 0.000 2.754 14 T HA 0.492 5.180 4.350 0.564 0.000 0.286 14 T C -2.278 172.479 174.700 0.095 0.000 0.997 14 T CA -1.337 60.800 62.100 0.061 0.000 0.982 14 T CB 0.888 69.788 68.868 0.053 0.000 1.027 14 T HN 0.453 nan 8.240 nan 0.000 0.529 15 P HA 0.264 nan 4.420 nan 0.000 0.273 15 P C -0.576 176.779 177.300 0.092 0.000 1.250 15 P CA -0.672 62.493 63.100 0.107 0.000 0.793 15 P CB 0.208 31.960 31.700 0.085 0.000 1.011 16 V N 1.405 121.373 119.914 0.090 0.000 2.572 16 V HA 0.076 4.534 4.120 0.564 0.000 0.291 16 V C 0.747 176.854 176.094 0.021 0.000 1.039 16 V CA 0.450 62.765 62.300 0.025 0.000 1.055 16 V CB -0.133 31.697 31.823 0.012 0.000 0.969 16 V HN 0.458 nan 8.190 nan 0.000 0.482 17 K N 3.247 123.638 120.400 -0.015 0.000 2.245 17 K HA 0.485 5.143 4.320 0.564 0.000 0.234 17 K C -0.387 176.105 176.600 -0.180 0.000 1.021 17 K CA -0.980 55.288 56.287 -0.031 0.000 0.898 17 K CB 0.926 33.484 32.500 0.096 0.000 1.163 17 K HN 0.531 nan 8.250 nan 0.000 0.459 18 N N 1.701 120.261 118.700 -0.233 0.000 2.504 18 N HA 0.018 5.096 4.740 0.564 0.000 0.280 18 N C 0.015 175.257 175.510 -0.446 0.000 1.052 18 N CA -0.209 52.688 53.050 -0.256 0.000 0.887 18 N CB 1.511 39.963 38.487 -0.058 0.000 1.323 18 N HN 0.655 nan 8.380 nan 0.000 0.509 19 Q N 2.394 121.789 119.800 -0.675 0.000 2.436 19 Q HA 0.152 4.831 4.340 0.564 0.000 0.209 19 Q C 1.019 177.047 176.000 0.046 0.000 0.965 19 Q CA 0.616 56.034 55.803 -0.643 0.000 0.910 19 Q CB -0.016 28.376 28.738 -0.576 0.000 0.980 19 Q HN 0.687 nan 8.270 nan 0.000 0.491 20 G N 1.506 110.307 108.800 0.002 0.000 2.564 20 G HA2 -0.301 3.998 3.960 0.564 0.000 0.273 20 G HA3 -0.301 3.998 3.960 0.564 0.000 0.273 20 G C -0.399 174.495 174.900 -0.008 0.000 1.242 20 G CA 0.116 45.239 45.100 0.038 0.000 0.951 20 G HN 0.344 nan 8.290 nan 0.000 0.564 21 Q N 0.186 119.989 119.800 0.005 0.000 3.135 21 Q HA 0.468 5.147 4.340 0.564 0.000 0.344 21 Q C 0.029 176.042 176.000 0.021 0.000 1.321 21 Q CA 0.406 56.197 55.803 -0.020 0.000 1.050 21 Q CB -0.134 28.585 28.738 -0.033 0.000 1.498 21 Q HN 1.052 nan 8.270 nan 0.000 0.503 22 c N -1.464 117.175 118.600 0.065 0.000 2.891 22 c HA 0.670 5.579 4.570 0.564 0.000 0.342 22 c C 0.875 175.054 174.090 0.149 0.000 1.126 22 c CA -0.593 55.802 56.329 0.110 0.000 1.322 22 c CB 1.320 43.917 42.510 0.144 0.000 1.763 22 c HN 0.679 nan 8.230 nan 0.000 0.491 23 G N 3.620 112.518 108.800 0.164 0.000 3.284 23 G HA2 0.321 4.619 3.960 0.564 0.000 0.251 23 G HA3 0.321 4.619 3.960 0.564 0.000 0.251 23 G C 0.823 175.905 174.900 0.303 0.000 0.913 23 G CA 0.511 45.737 45.100 0.210 0.000 1.947 23 G HN 1.408 nan 8.290 nan 0.000 0.635 24 S N -1.029 114.786 115.700 0.193 0.000 2.578 24 S HA 0.398 5.206 4.470 0.564 0.000 0.231 24 S C 2.104 176.555 174.600 -0.250 0.000 0.994 24 S CA 0.528 58.690 58.200 -0.064 0.000 0.956 24 S CB 0.901 64.173 63.200 0.119 0.000 0.870 24 S HN 0.456 nan 8.310 nan 0.000 0.494 25 A N 2.943 125.775 122.820 0.021 0.000 1.986 25 A HA -0.099 4.559 4.320 0.564 0.000 0.220 25 A C 1.990 179.507 177.584 -0.112 0.000 1.171 25 A CA 1.523 53.559 52.037 -0.001 0.000 0.640 25 A CB -1.407 17.599 19.000 0.011 0.000 0.811 25 A HN 0.960 nan 8.150 nan 0.000 0.451 26 W N -0.923 120.361 121.300 -0.026 0.000 2.364 26 W HA -0.031 4.967 4.660 0.564 0.000 0.281 26 W C 1.831 178.266 176.519 -0.140 0.000 1.219 26 W CA 1.181 58.456 57.345 -0.117 0.000 1.220 26 W CB -1.173 28.209 29.460 -0.130 0.000 1.127 26 W HN 0.398 nan 8.180 nan 0.000 0.556 27 A N 0.604 122.785 122.820 -1.065 0.000 1.930 27 A HA 0.015 4.674 4.320 0.564 0.000 0.215 27 A C 1.811 179.009 177.584 -0.644 0.000 1.176 27 A CA 1.008 52.422 52.037 -1.037 0.000 0.632 27 A CB -1.251 16.885 19.000 -1.440 0.000 0.819 27 A HN 0.170 nan 8.150 nan 0.000 0.445 28 F N 0.004 119.683 119.950 -0.452 0.000 2.206 28 F HA -0.079 4.794 4.527 0.577 0.000 0.298 28 F C 2.905 178.576 175.800 -0.216 0.000 1.090 28 F CA 1.382 59.194 58.000 -0.312 0.000 1.323 28 F CB -0.408 38.403 39.000 -0.316 0.000 1.028 28 F HN 0.255 nan 8.300 nan 0.000 0.492 29 S N -0.043 115.623 115.700 -0.057 0.000 2.368 29 S HA -0.160 4.648 4.470 0.564 0.000 0.225 29 S C 2.324 176.922 174.600 -0.004 0.000 1.030 29 S CA 1.148 59.318 58.200 -0.051 0.000 0.999 29 S CB -0.529 62.618 63.200 -0.089 0.000 0.844 29 S HN 0.285 nan 8.310 nan 0.000 0.459 30 A N 0.997 123.767 122.820 -0.083 0.000 1.858 30 A HA -0.087 4.571 4.320 0.564 0.000 0.216 30 A C 2.510 180.178 177.584 0.140 0.000 1.190 30 A CA 2.483 54.498 52.037 -0.038 0.000 0.617 30 A CB -1.758 17.057 19.000 -0.309 0.000 0.827 30 A HN 0.777 nan 8.150 nan 0.000 0.443 31 T N -2.551 111.986 114.554 -0.028 0.000 2.788 31 T HA 0.020 4.708 4.350 0.564 0.000 0.268 31 T C 1.908 176.628 174.700 0.033 0.000 1.044 31 T CA 1.634 63.723 62.100 -0.019 0.000 1.139 31 T CB -0.980 67.791 68.868 -0.162 0.000 0.867 31 T HN 0.453 nan 8.240 nan 0.000 0.454 32 G N 1.431 110.251 108.800 0.033 0.000 2.440 32 G HA2 -0.012 4.286 3.960 0.564 0.000 0.218 32 G HA3 -0.012 4.286 3.960 0.564 0.000 0.218 32 G C 1.916 176.872 174.900 0.093 0.000 1.154 32 G CA 0.987 46.125 45.100 0.062 0.000 0.767 32 G HN 0.768 nan 8.290 nan 0.000 0.552 33 A N 0.100 123.006 122.820 0.143 0.000 1.873 33 A HA 0.151 4.809 4.320 0.564 0.000 0.215 33 A C 2.325 179.963 177.584 0.089 0.000 1.186 33 A CA 1.542 53.665 52.037 0.144 0.000 0.616 33 A CB -0.409 18.756 19.000 0.274 0.000 0.823 33 A HN 0.385 nan 8.150 nan 0.000 0.442 34 L N -0.045 121.256 121.223 0.129 0.000 2.217 34 L HA -0.021 4.658 4.340 0.564 0.000 0.211 34 L C 2.066 178.972 176.870 0.060 0.000 1.107 34 L CA 1.792 56.678 54.840 0.077 0.000 0.783 34 L CB -0.558 41.585 42.059 0.139 0.000 0.919 34 L HN 0.498 nan 8.230 nan 0.000 0.442 35 E N -0.798 119.441 120.200 0.065 0.000 2.058 35 E HA -0.192 4.497 4.350 0.564 0.000 0.194 35 E C 2.080 178.708 176.600 0.046 0.000 0.997 35 E CA 1.119 57.551 56.400 0.054 0.000 0.801 35 E CB -0.492 29.237 29.700 0.049 0.000 0.746 35 E HN 0.634 nan 8.360 nan 0.000 0.450 36 G N 0.921 109.754 108.800 0.055 0.000 2.514 36 G HA2 -0.304 3.995 3.960 0.564 0.000 0.217 36 G HA3 -0.304 3.995 3.960 0.564 0.000 0.217 36 G C 1.492 176.387 174.900 -0.009 0.000 1.198 36 G CA 0.677 45.821 45.100 0.074 0.000 0.780 36 G HN 0.118 nan 8.290 nan 0.000 0.565 37 Q N -0.378 119.422 119.800 0.000 0.000 2.167 37 Q HA 0.048 4.726 4.340 0.564 0.000 0.202 37 Q C 2.710 178.689 176.000 -0.035 0.000 0.970 37 Q CA 0.692 56.483 55.803 -0.020 0.000 0.855 37 Q CB -0.411 28.319 28.738 -0.014 0.000 0.911 37 Q HN 0.364 nan 8.270 nan 0.000 0.438 38 M N -0.678 118.916 119.600 -0.011 0.000 2.159 38 M HA -0.108 4.710 4.480 0.564 0.000 0.263 38 M C 1.991 178.266 176.300 -0.042 0.000 1.063 38 M CA 1.012 56.306 55.300 -0.010 0.000 1.110 38 M CB -1.073 31.543 32.600 0.027 0.000 1.374 38 M HN 0.146 nan 8.290 nan 0.000 0.411 39 F N 0.765 120.584 119.950 -0.218 0.000 2.146 39 F HA -0.179 4.687 4.527 0.566 0.000 0.298 39 F C 2.604 178.180 175.800 -0.374 0.000 1.096 39 F CA 1.616 59.425 58.000 -0.319 0.000 1.275 39 F CB -0.321 38.391 39.000 -0.479 0.000 1.008 39 F HN 0.057 nan 8.300 nan 0.000 0.480 40 R N 0.692 120.969 120.500 -0.372 0.000 2.091 40 R HA -0.205 4.474 4.340 0.564 0.000 0.238 40 R C 2.462 178.643 176.300 -0.199 0.000 1.136 40 R CA 1.959 57.910 56.100 -0.247 0.000 0.959 40 R CB -0.371 29.902 30.300 -0.044 0.000 0.856 40 R HN 0.262 nan 8.270 nan 0.000 0.437 41 K N -0.957 119.351 120.400 -0.153 0.000 2.001 41 K HA -0.104 4.555 4.320 0.564 0.000 0.208 41 K C 1.587 178.103 176.600 -0.139 0.000 1.048 41 K CA 1.907 58.129 56.287 -0.108 0.000 0.932 41 K CB 0.043 32.504 32.500 -0.065 0.000 0.715 41 K HN 0.411 nan 8.250 nan 0.000 0.437 42 T N -4.428 110.018 114.554 -0.180 0.000 2.985 42 T HA 0.219 4.908 4.350 0.564 0.000 0.254 42 T C 1.117 175.679 174.700 -0.230 0.000 1.021 42 T CA 0.615 62.623 62.100 -0.152 0.000 0.957 42 T CB 0.814 69.631 68.868 -0.086 0.000 1.047 42 T HN 0.379 nan 8.240 nan 0.000 0.511 43 G N 2.014 110.541 108.800 -0.454 0.000 2.168 43 G HA2 -0.263 4.035 3.960 0.564 0.000 0.263 43 G HA3 -0.263 4.035 3.960 0.564 0.000 0.263 43 G C 0.032 174.689 174.900 -0.405 0.000 0.977 43 G CA 0.104 44.804 45.100 -0.665 0.000 0.659 43 G HN 0.711 nan 8.290 nan 0.000 0.533 44 R N -0.618 119.779 120.500 -0.172 0.000 2.393 44 R HA 0.582 5.261 4.340 0.564 0.000 0.315 44 R C -0.633 175.813 176.300 0.243 0.000 0.952 44 R CA -0.925 55.219 56.100 0.073 0.000 0.842 44 R CB 1.787 32.106 30.300 0.031 0.000 1.163 44 R HN 0.205 nan 8.270 nan 0.000 0.450 45 L N 5.400 126.832 121.223 0.348 0.000 2.255 45 L HA 0.489 5.167 4.340 0.564 0.000 0.289 45 L C -1.138 175.801 176.870 0.116 0.000 1.046 45 L CA 0.048 55.032 54.840 0.240 0.000 0.816 45 L CB 0.568 42.667 42.059 0.067 0.000 1.197 45 L HN 0.560 nan 8.230 nan 0.000 0.427 46 I N 3.764 124.390 120.570 0.093 0.000 2.466 46 I HA 0.291 4.800 4.170 0.564 0.000 0.289 46 I C 0.246 176.398 176.117 0.060 0.000 1.026 46 I CA -0.595 60.749 61.300 0.074 0.000 1.078 46 I CB 2.018 40.063 38.000 0.075 0.000 1.249 46 I HN 0.522 nan 8.210 nan 0.000 0.429 47 S N 6.089 121.820 115.700 0.052 0.000 2.560 47 S HA 0.462 5.270 4.470 0.564 0.000 0.284 47 S C -0.283 174.339 174.600 0.036 0.000 1.327 47 S CA -0.011 58.212 58.200 0.040 0.000 1.055 47 S CB 0.190 63.415 63.200 0.042 0.000 0.868 47 S HN 0.344 nan 8.310 nan 0.000 0.506 48 L N 2.446 123.674 121.223 0.008 0.000 2.301 48 L HA 0.524 5.202 4.340 0.564 0.000 0.264 48 L C 0.201 177.032 176.870 -0.066 0.000 1.016 48 L CA -0.868 53.972 54.840 0.000 0.000 0.821 48 L CB 1.797 43.861 42.059 0.009 0.000 1.346 48 L HN 0.510 nan 8.230 nan 0.000 0.429 49 S N -0.078 115.582 115.700 -0.066 0.000 2.405 49 S HA 0.109 4.918 4.470 0.564 0.000 0.291 49 S C 0.722 175.147 174.600 -0.291 0.000 1.137 49 S CA -0.468 57.643 58.200 -0.147 0.000 1.061 49 S CB 0.378 63.487 63.200 -0.151 0.000 1.001 49 S HN 0.620 nan 8.310 nan 0.000 0.507 50 E N 3.149 123.099 120.200 -0.418 0.000 2.085 50 E HA -0.191 4.497 4.350 0.564 0.000 0.194 50 E C 1.890 178.252 176.600 -0.397 0.000 0.994 50 E CA 1.420 57.441 56.400 -0.631 0.000 0.801 50 E CB -0.103 28.848 29.700 -1.248 0.000 0.743 50 E HN 0.726 nan 8.360 nan 0.000 0.453 51 Q N 0.313 119.968 119.800 -0.241 0.000 2.172 51 Q HA -0.112 4.567 4.340 0.564 0.000 0.200 51 Q C 1.792 177.465 176.000 -0.546 0.000 0.964 51 Q CA 1.278 56.940 55.803 -0.235 0.000 0.855 51 Q CB -0.242 28.447 28.738 -0.082 0.000 0.918 51 Q HN 0.150 nan 8.270 nan 0.000 0.444 52 N N -0.161 117.998 118.700 -0.902 0.000 2.069 52 N HA -0.158 4.920 4.740 0.564 0.000 0.191 52 N C 1.529 176.791 175.510 -0.414 0.000 1.031 52 N CA 1.509 54.064 53.050 -0.824 0.000 0.852 52 N CB -0.241 37.952 38.487 -0.491 0.000 1.018 52 N HN 0.359 nan 8.380 nan 0.000 0.423 53 L N -0.250 120.755 121.223 -0.362 0.000 1.994 53 L HA -0.138 4.541 4.340 0.564 0.000 0.208 53 L C 2.422 179.214 176.870 -0.131 0.000 1.071 53 L CA 0.875 55.533 54.840 -0.304 0.000 0.745 53 L CB -0.732 41.152 42.059 -0.291 0.000 0.892 53 L HN -0.014 nan 8.230 nan 0.000 0.431 54 V N 0.163 119.984 119.914 -0.156 0.000 2.324 54 V HA -0.343 4.116 4.120 0.564 0.000 0.250 54 V C 2.066 178.187 176.094 0.046 0.000 1.060 54 V CA 2.159 64.483 62.300 0.041 0.000 1.042 54 V CB -0.509 31.309 31.823 -0.008 0.000 0.650 54 V HN 0.464 nan 8.190 nan 0.000 0.450 55 D N -1.451 118.923 120.400 -0.044 0.000 2.213 55 D HA -0.045 4.934 4.640 0.564 0.000 0.205 55 D C 1.855 178.141 176.300 -0.023 0.000 0.961 55 D CA 1.418 55.424 54.000 0.010 0.000 0.853 55 D CB -0.050 40.810 40.800 0.099 0.000 0.967 55 D HN 0.522 nan 8.370 nan 0.000 0.496 56 c N -0.182 118.329 118.600 -0.148 0.000 3.097 56 c HA 0.140 5.048 4.570 0.564 0.000 0.335 56 c C 1.968 175.858 174.090 -0.334 0.000 1.283 56 c CA -0.000 56.214 56.329 -0.192 0.000 1.778 56 c CB -0.430 41.988 42.510 -0.154 0.000 2.365 56 c HN 0.254 nan 8.230 nan 0.000 0.627 57 S N 1.058 116.486 115.700 -0.453 0.000 2.679 57 S HA 0.219 5.027 4.470 0.564 0.000 0.233 57 S C 1.540 176.033 174.600 -0.179 0.000 0.951 57 S CA 0.623 58.608 58.200 -0.359 0.000 0.973 57 S CB -0.397 62.593 63.200 -0.351 0.000 0.778 57 S HN 0.555 nan 8.310 nan 0.000 0.477 58 G N 3.307 112.028 108.800 -0.131 0.000 2.529 58 G HA2 -0.172 4.127 3.960 0.564 0.000 0.219 58 G HA3 -0.172 4.127 3.960 0.564 0.000 0.219 58 G C -0.862 173.957 174.900 -0.134 0.000 1.177 58 G CA 0.890 45.919 45.100 -0.118 0.000 0.773 58 G HN 0.571 nan 8.290 nan 0.000 0.573 59 P HA 0.075 nan 4.420 nan 0.000 0.237 59 P C 1.283 178.507 177.300 -0.126 0.000 1.178 59 P CA 0.770 63.822 63.100 -0.079 0.000 0.766 59 P CB 0.271 31.960 31.700 -0.017 0.000 0.876 60 Q N -1.569 118.132 119.800 -0.165 0.000 2.408 60 Q HA 0.318 4.996 4.340 0.564 0.000 0.205 60 Q C 1.425 177.016 176.000 -0.682 0.000 0.919 60 Q CA 0.935 56.570 55.803 -0.280 0.000 0.932 60 Q CB -0.157 28.504 28.738 -0.128 0.000 1.058 60 Q HN 0.221 nan 8.270 nan 0.000 0.517 61 G N -0.644 107.814 108.800 -0.571 0.000 2.227 61 G HA2 -0.157 4.142 3.960 0.564 0.000 0.168 61 G HA3 -0.157 4.142 3.960 0.564 0.000 0.168 61 G C -0.216 174.454 174.900 -0.384 0.000 1.006 61 G CA -0.593 44.100 45.100 -0.678 0.000 0.684 61 G HN 0.149 nan 8.290 nan 0.000 0.489 62 N N 0.927 119.409 118.700 -0.364 0.000 2.513 62 N HA 0.449 5.528 4.740 0.564 0.000 0.274 62 N C 0.248 175.561 175.510 -0.328 0.000 1.189 62 N CA 0.160 52.914 53.050 -0.493 0.000 0.975 62 N CB 0.886 38.864 38.487 -0.849 0.000 1.157 62 N HN 0.433 nan 8.380 nan 0.000 0.465 63 E N 0.362 120.371 120.200 -0.318 0.000 3.385 63 E HA 0.255 4.943 4.350 0.564 0.000 0.206 63 E C 0.833 177.441 176.600 0.012 0.000 0.997 63 E CA -0.535 55.793 56.400 -0.121 0.000 1.278 63 E CB 0.139 29.777 29.700 -0.103 0.000 1.165 63 E HN 0.823 nan 8.360 nan 0.000 0.452 64 G N 0.837 109.714 108.800 0.129 0.000 2.651 64 G HA2 -0.429 3.870 3.960 0.564 0.000 0.315 64 G HA3 -0.429 3.870 3.960 0.564 0.000 0.315 64 G C 1.161 176.285 174.900 0.374 0.000 1.258 64 G CA 0.349 45.620 45.100 0.284 0.000 1.002 64 G HN 0.468 nan 8.290 nan 0.000 0.551 65 c N 1.736 120.471 118.600 0.226 0.000 2.472 65 c HA 0.101 5.009 4.570 0.564 0.000 0.278 65 c C 2.322 176.521 174.090 0.182 0.000 1.447 65 c CA 0.971 57.424 56.329 0.207 0.000 1.773 65 c CB -1.461 41.121 42.510 0.121 0.000 1.793 65 c HN 0.587 nan 8.230 nan 0.000 0.544 66 N N 0.680 119.464 118.700 0.140 0.000 2.398 66 N HA 0.225 5.304 4.740 0.564 0.000 0.188 66 N C 0.908 176.464 175.510 0.078 0.000 1.122 66 N CA 0.999 54.100 53.050 0.084 0.000 0.866 66 N CB 0.397 38.904 38.487 0.034 0.000 0.970 66 N HN 0.645 nan 8.380 nan 0.000 0.462 67 G N -0.782 108.112 108.800 0.156 0.000 2.434 67 G HA2 0.285 4.583 3.960 0.564 0.000 0.671 67 G HA3 0.285 4.583 3.960 0.564 0.000 0.671 67 G C -0.537 174.044 174.900 -0.531 0.000 1.280 67 G CA -0.611 44.536 45.100 0.079 0.000 0.975 67 G HN 0.533 nan 8.290 nan 0.000 0.510 68 G N -1.817 106.472 108.800 -0.852 0.000 2.321 68 G HA2 0.642 4.941 3.960 0.564 0.000 0.296 68 G HA3 0.642 4.941 3.960 0.564 0.000 0.296 68 G C -1.608 172.884 174.900 -0.679 0.000 1.287 68 G CA -0.320 44.038 45.100 -1.237 0.000 0.846 68 G HN 1.277 nan 8.290 nan 0.000 0.508 69 L N 0.491 121.357 121.223 -0.594 0.000 2.362 69 L HA 0.392 5.070 4.340 0.564 0.000 0.271 69 L C 1.316 177.989 176.870 -0.330 0.000 1.002 69 L CA -1.014 53.540 54.840 -0.478 0.000 0.818 69 L CB 2.087 43.592 42.059 -0.922 0.000 1.298 69 L HN 0.613 nan 8.230 nan 0.000 0.420 70 M N 0.466 119.889 119.600 -0.296 0.000 2.106 70 M HA -0.186 4.632 4.480 0.564 0.000 0.259 70 M C 1.332 177.076 176.300 -0.925 0.000 1.068 70 M CA 1.730 56.714 55.300 -0.526 0.000 1.100 70 M CB -0.429 31.941 32.600 -0.384 0.000 1.351 70 M HN 0.564 nan 8.290 nan 0.000 0.404 71 D N -1.013 118.993 120.400 -0.655 0.000 2.117 71 D HA -0.155 4.823 4.640 0.564 0.000 0.197 71 D C 2.003 177.917 176.300 -0.643 0.000 0.987 71 D CA 1.320 54.841 54.000 -0.798 0.000 0.829 71 D CB -0.296 40.121 40.800 -0.638 0.000 0.961 71 D HN 0.321 nan 8.370 nan 0.000 0.460 72 Y N 1.250 121.276 120.300 -0.458 0.000 2.165 72 Y HA -0.116 4.773 4.550 0.564 0.000 0.286 72 Y C 2.506 178.272 175.900 -0.224 0.000 1.155 72 Y CA 0.425 58.343 58.100 -0.303 0.000 1.164 72 Y CB -1.286 36.990 38.460 -0.306 0.000 0.978 72 Y HN -0.081 nan 8.280 nan 0.000 0.513 73 A N 0.053 122.810 122.820 -0.106 0.000 1.892 73 A HA -0.201 4.458 4.320 0.564 0.000 0.218 73 A C 2.029 179.618 177.584 0.008 0.000 1.188 73 A CA 1.909 53.920 52.037 -0.043 0.000 0.631 73 A CB -1.269 17.652 19.000 -0.132 0.000 0.822 73 A HN 0.329 nan 8.150 nan 0.000 0.447 74 F N -0.470 119.448 119.950 -0.053 0.000 2.186 74 F HA -0.093 4.772 4.527 0.564 0.000 0.299 74 F C 2.490 178.306 175.800 0.026 0.000 1.090 74 F CA 1.335 59.306 58.000 -0.048 0.000 1.307 74 F CB -1.127 37.776 39.000 -0.162 0.000 1.019 74 F HN 0.259 nan 8.300 nan 0.000 0.489 75 Q N -0.370 119.513 119.800 0.138 0.000 2.124 75 Q HA -0.243 4.435 4.340 0.564 0.000 0.202 75 Q C 2.155 178.241 176.000 0.143 0.000 0.977 75 Q CA 1.678 57.604 55.803 0.204 0.000 0.850 75 Q CB -0.831 28.018 28.738 0.184 0.000 0.901 75 Q HN 0.529 nan 8.270 nan 0.000 0.429 76 Y N -0.569 119.749 120.300 0.029 0.000 2.145 76 Y HA -0.196 4.693 4.550 0.565 0.000 0.286 76 Y C 1.873 177.766 175.900 -0.012 0.000 1.145 76 Y CA 1.745 59.840 58.100 -0.009 0.000 1.148 76 Y CB -0.490 37.958 38.460 -0.021 0.000 0.981 76 Y HN -0.030 nan 8.280 nan 0.000 0.507 77 V N 1.194 121.067 119.914 -0.068 0.000 2.392 77 V HA -0.364 4.095 4.120 0.564 0.000 0.249 77 V C 2.472 178.472 176.094 -0.158 0.000 1.059 77 V CA 2.376 64.583 62.300 -0.155 0.000 1.051 77 V CB -0.880 31.000 31.823 0.095 0.000 0.658 77 V HN 0.570 nan 8.190 nan 0.000 0.455 78 Q N -0.397 119.378 119.800 -0.042 0.000 2.049 78 Q HA -0.215 4.464 4.340 0.564 0.000 0.198 78 Q C 1.959 177.911 176.000 -0.080 0.000 0.971 78 Q CA 1.866 57.658 55.803 -0.019 0.000 0.833 78 Q CB -0.066 28.714 28.738 0.070 0.000 0.896 78 Q HN 0.625 nan 8.270 nan 0.000 0.434 79 D N 0.089 120.421 120.400 -0.113 0.000 2.117 79 D HA -0.132 4.847 4.640 0.564 0.000 0.198 79 D C 1.522 177.699 176.300 -0.206 0.000 0.982 79 D CA 1.118 55.045 54.000 -0.122 0.000 0.828 79 D CB -0.347 40.400 40.800 -0.088 0.000 0.967 79 D HN 0.272 nan 8.370 nan 0.000 0.464 80 N N 0.012 118.462 118.700 -0.415 0.000 2.331 80 N HA -0.062 5.017 4.740 0.564 0.000 0.180 80 N C 1.026 176.346 175.510 -0.317 0.000 1.019 80 N CA 1.375 54.112 53.050 -0.522 0.000 0.881 80 N CB 0.069 37.861 38.487 -1.157 0.000 0.972 80 N HN 0.162 nan 8.380 nan 0.000 0.435 81 G N -1.579 107.083 108.800 -0.229 0.000 2.198 81 G HA2 -0.015 4.284 3.960 0.564 0.000 0.260 81 G HA3 -0.015 4.284 3.960 0.564 0.000 0.260 81 G C 0.329 175.205 174.900 -0.039 0.000 1.025 81 G CA 0.655 45.698 45.100 -0.095 0.000 0.769 81 G HN 0.880 nan 8.290 nan 0.000 0.507 82 G N -1.960 106.771 108.800 -0.116 0.000 2.324 82 G HA2 0.611 4.909 3.960 0.564 0.000 0.293 82 G HA3 0.611 4.909 3.960 0.564 0.000 0.293 82 G C -1.882 173.045 174.900 0.045 0.000 1.297 82 G CA 0.007 45.134 45.100 0.045 0.000 0.853 82 G HN 1.585 nan 8.290 nan 0.000 0.535 83 L N 0.206 121.580 121.223 0.252 0.000 2.565 83 L HA 0.600 5.278 4.340 0.564 0.000 0.261 83 L C -1.369 175.693 176.870 0.319 0.000 0.932 83 L CA -0.674 54.345 54.840 0.298 0.000 0.878 83 L CB 2.140 44.308 42.059 0.182 0.000 1.333 83 L HN 0.602 nan 8.230 nan 0.000 0.409 84 D N 1.604 122.226 120.400 0.370 0.000 2.344 84 D HA 0.359 5.337 4.640 0.564 0.000 0.244 84 D C -0.000 176.414 176.300 0.191 0.000 1.134 84 D CA 0.154 54.333 54.000 0.298 0.000 0.930 84 D CB 1.414 42.448 40.800 0.389 0.000 1.175 84 D HN 0.633 nan 8.370 nan 0.000 0.437 85 S N 0.338 116.142 115.700 0.173 0.000 2.579 85 S HA 0.002 4.810 4.470 0.564 0.000 0.275 85 S C 1.201 175.864 174.600 0.104 0.000 1.345 85 S CA -0.497 57.775 58.200 0.120 0.000 1.031 85 S CB 1.495 64.765 63.200 0.116 0.000 0.892 85 S HN 0.441 nan 8.310 nan 0.000 0.529 86 E N 1.148 121.388 120.200 0.067 0.000 2.065 86 E HA -0.264 4.425 4.350 0.564 0.000 0.201 86 E C 1.888 178.536 176.600 0.080 0.000 1.016 86 E CA 2.153 58.591 56.400 0.062 0.000 0.818 86 E CB -0.388 29.339 29.700 0.045 0.000 0.749 86 E HN 0.889 nan 8.360 nan 0.000 0.453 87 E N -0.595 119.644 120.200 0.064 0.000 2.086 87 E HA -0.265 4.424 4.350 0.564 0.000 0.200 87 E C 1.901 178.508 176.600 0.012 0.000 1.012 87 E CA 1.791 58.216 56.400 0.042 0.000 0.812 87 E CB -0.231 29.492 29.700 0.039 0.000 0.743 87 E HN 0.373 nan 8.360 nan 0.000 0.453 88 S N -1.587 114.122 115.700 0.014 0.000 2.496 88 S HA -0.102 4.706 4.470 0.564 0.000 0.224 88 S C 0.683 175.270 174.600 -0.021 0.000 0.996 88 S CA 0.080 58.217 58.200 -0.106 0.000 0.927 88 S CB 0.131 63.263 63.200 -0.114 0.000 0.774 88 S HN 0.434 nan 8.310 nan 0.000 0.524 89 Y N 1.848 122.121 120.300 -0.044 0.000 2.516 89 Y HA 0.409 5.298 4.550 0.564 0.000 0.329 89 Y C -3.036 172.871 175.900 0.013 0.000 1.095 89 Y CA -2.625 55.467 58.100 -0.013 0.000 1.213 89 Y CB 1.114 39.592 38.460 0.030 0.000 1.109 89 Y HN 0.198 nan 8.280 nan 0.000 0.630 90 P HA -0.070 nan 4.420 nan 0.000 0.270 90 P C -1.069 176.353 177.300 0.204 0.000 1.223 90 P CA 0.272 63.474 63.100 0.171 0.000 0.785 90 P CB 0.569 32.331 31.700 0.102 0.000 0.923 91 Y N 1.665 122.004 120.300 0.064 0.000 2.377 91 Y HA 0.069 4.957 4.550 0.563 0.000 0.330 91 Y C 1.273 177.217 175.900 0.073 0.000 1.108 91 Y CA 0.669 58.805 58.100 0.060 0.000 1.308 91 Y CB 0.539 39.060 38.460 0.102 0.000 1.216 91 Y HN 0.470 nan 8.280 nan 0.000 0.518 92 E N 3.980 123.841 120.200 -0.566 0.000 2.514 92 E HA 0.240 4.929 4.350 0.564 0.000 0.215 92 E C 0.911 177.180 176.600 -0.551 0.000 0.946 92 E CA 0.425 56.592 56.400 -0.389 0.000 1.038 92 E CB 0.489 30.081 29.700 -0.179 0.000 1.069 92 E HN 0.857 nan 8.360 nan 0.000 0.503 93 A N 1.215 123.349 122.820 -1.144 0.000 2.979 93 A HA -0.188 4.470 4.320 0.564 0.000 0.260 93 A C 0.621 178.067 177.584 -0.230 0.000 1.282 93 A CA 1.725 53.377 52.037 -0.642 0.000 0.971 93 A CB -2.051 16.809 19.000 -0.233 0.000 1.124 93 A HN 0.284 nan 8.150 nan 0.000 0.826 94 T N -0.781 113.644 114.554 -0.214 0.000 2.906 94 T HA 0.507 5.196 4.350 0.564 0.000 0.295 94 T C -0.811 173.860 174.700 -0.048 0.000 1.075 94 T CA -0.315 61.735 62.100 -0.084 0.000 1.005 94 T CB 1.385 70.216 68.868 -0.062 0.000 1.136 94 T HN 0.363 nan 8.240 nan 0.000 0.498 95 E N 2.525 122.724 120.200 -0.002 0.000 2.259 95 E HA 0.258 4.946 4.350 0.564 0.000 0.281 95 E C -0.305 176.307 176.600 0.020 0.000 1.037 95 E CA -0.103 56.310 56.400 0.022 0.000 0.854 95 E CB 0.636 30.360 29.700 0.040 0.000 1.051 95 E HN 0.529 nan 8.360 nan 0.000 0.409 96 E N 1.181 121.402 120.200 0.035 0.000 2.404 96 E HA 0.264 4.952 4.350 0.564 0.000 0.264 96 E C -0.486 176.149 176.600 0.058 0.000 0.946 96 E CA -0.816 55.609 56.400 0.042 0.000 0.806 96 E CB 1.117 30.848 29.700 0.052 0.000 1.334 96 E HN 0.479 nan 8.360 nan 0.000 0.429 97 S N -0.501 115.232 115.700 0.054 0.000 2.579 97 S HA 0.076 4.884 4.470 0.564 0.000 0.275 97 S C 0.561 175.225 174.600 0.106 0.000 1.345 97 S CA -0.868 57.370 58.200 0.063 0.000 1.031 97 S CB 0.600 63.826 63.200 0.044 0.000 0.892 97 S HN 0.620 nan 8.310 nan 0.000 0.529 98 c N 2.361 121.033 118.600 0.120 0.000 2.648 98 c HA 0.349 5.257 4.570 0.564 0.000 0.419 98 c C 0.900 175.109 174.090 0.199 0.000 1.352 98 c CA -0.123 56.324 56.329 0.195 0.000 1.816 98 c CB -1.023 41.594 42.510 0.178 0.000 2.598 98 c HN 1.035 nan 8.230 nan 0.000 0.598 99 K N 3.823 124.392 120.400 0.281 0.000 2.676 99 K HA 0.133 4.791 4.320 0.564 0.000 0.205 99 K C -0.525 176.149 176.600 0.124 0.000 1.084 99 K CA -0.322 55.987 56.287 0.038 0.000 1.057 99 K CB 0.120 32.423 32.500 -0.328 0.000 0.791 99 K HN 0.765 nan 8.250 nan 0.000 0.484 100 Y N 1.825 122.298 120.300 0.288 0.000 2.717 100 Y HA 0.014 4.902 4.550 0.563 0.000 0.330 100 Y C -0.287 175.727 175.900 0.189 0.000 1.217 100 Y CA 0.131 58.425 58.100 0.323 0.000 1.506 100 Y CB 0.311 38.956 38.460 0.308 0.000 1.268 100 Y HN 0.055 nan 8.280 nan 0.000 0.561 101 N N 8.448 126.800 118.700 -0.580 0.000 2.491 101 N HA 0.303 5.381 4.740 0.564 0.000 0.274 101 N C -2.275 172.834 175.510 -0.668 0.000 1.023 101 N CA -2.349 50.430 53.050 -0.451 0.000 0.902 101 N CB 1.949 40.416 38.487 -0.032 0.000 1.267 101 N HN 0.342 nan 8.380 nan 0.000 0.503 102 P HA -0.152 nan 4.420 nan 0.000 0.221 102 P C 0.917 178.104 177.300 -0.189 0.000 1.145 102 P CA 1.018 63.925 63.100 -0.323 0.000 0.795 102 P CB 0.630 32.291 31.700 -0.065 0.000 0.775 103 K N -0.851 119.400 120.400 -0.249 0.000 2.305 103 K HA -0.080 4.579 4.320 0.564 0.000 0.199 103 K C 0.833 177.149 176.600 -0.473 0.000 1.047 103 K CA 0.706 56.789 56.287 -0.341 0.000 0.976 103 K CB -0.025 32.214 32.500 -0.435 0.000 0.765 103 K HN 0.104 nan 8.250 nan 0.000 0.474 104 Y N 0.535 120.788 120.300 -0.078 0.000 2.524 104 Y HA 0.188 5.076 4.550 0.564 0.000 0.266 104 Y C 0.550 176.461 175.900 0.018 0.000 1.180 104 Y CA -0.344 57.741 58.100 -0.025 0.000 1.244 104 Y CB 0.519 38.967 38.460 -0.021 0.000 1.125 104 Y HN -0.116 nan 8.280 nan 0.000 0.524 105 S N 0.725 116.475 115.700 0.084 0.000 2.549 105 S HA 0.295 5.103 4.470 0.564 0.000 0.279 105 S C 0.877 175.547 174.600 0.118 0.000 1.321 105 S CA -0.112 58.183 58.200 0.159 0.000 1.054 105 S CB 0.704 64.026 63.200 0.203 0.000 0.899 105 S HN 0.285 nan 8.310 nan 0.000 0.497 106 V N 1.803 121.794 119.914 0.129 0.000 3.382 106 V HA 0.754 5.212 4.120 0.564 0.000 0.296 106 V C 0.125 176.268 176.094 0.082 0.000 1.529 106 V CA 0.195 62.551 62.300 0.093 0.000 1.048 106 V CB -0.459 31.422 31.823 0.096 0.000 0.878 106 V HN 0.922 nan 8.190 nan 0.000 0.442 107 A N 0.660 123.537 122.820 0.095 0.000 2.486 107 A HA 0.880 5.538 4.320 0.564 0.000 0.300 107 A C -1.159 176.467 177.584 0.071 0.000 1.048 107 A CA -0.500 51.584 52.037 0.078 0.000 0.696 107 A CB 1.801 20.853 19.000 0.086 0.000 1.278 107 A HN 0.230 nan 8.150 nan 0.000 0.405 108 N N 0.465 119.194 118.700 0.048 0.000 2.380 108 N HA 0.701 5.780 4.740 0.564 0.000 0.290 108 N C -1.623 173.906 175.510 0.032 0.000 1.236 108 N CA -0.225 52.845 53.050 0.033 0.000 0.780 108 N CB 2.278 40.778 38.487 0.021 0.000 1.438 108 N HN 0.889 nan 8.380 nan 0.000 0.491 109 D N -2.546 117.871 120.400 0.029 0.000 2.579 109 D HA 0.366 5.344 4.640 0.564 0.000 0.257 109 D C -0.454 175.861 176.300 0.025 0.000 1.176 109 D CA -0.342 53.674 54.000 0.027 0.000 0.914 109 D CB 1.130 41.955 40.800 0.042 0.000 1.431 109 D HN 0.229 nan 8.370 nan 0.000 0.454 110 T N -1.316 113.249 114.554 0.018 0.000 3.043 110 T HA 0.605 5.294 4.350 0.564 0.000 0.272 110 T C 0.179 174.881 174.700 0.004 0.000 0.990 110 T CA 0.476 62.579 62.100 0.006 0.000 0.897 110 T CB -0.270 68.594 68.868 -0.006 0.000 1.111 110 T HN 0.923 nan 8.240 nan 0.000 0.529 111 G N 1.410 110.235 108.800 0.042 0.000 2.369 111 G HA2 0.357 4.655 3.960 0.564 0.000 0.307 111 G HA3 0.357 4.655 3.960 0.564 0.000 0.307 111 G C -1.916 173.032 174.900 0.081 0.000 1.327 111 G CA -0.601 44.505 45.100 0.010 0.000 0.963 111 G HN 0.370 nan 8.290 nan 0.000 0.590 112 F N -1.983 117.896 119.950 -0.118 0.000 2.645 112 F HA 0.853 5.719 4.527 0.565 0.000 0.310 112 F C -0.796 174.832 175.800 -0.287 0.000 1.102 112 F CA -1.610 56.242 58.000 -0.246 0.000 0.952 112 F CB 1.627 40.577 39.000 -0.084 0.000 1.326 112 F HN 0.520 nan 8.300 nan 0.000 0.456 113 V N 1.674 121.312 119.914 -0.461 0.000 2.495 113 V HA 0.379 4.837 4.120 0.564 0.000 0.298 113 V C -1.072 174.861 176.094 -0.268 0.000 1.031 113 V CA -0.564 61.457 62.300 -0.465 0.000 0.871 113 V CB 1.671 33.144 31.823 -0.583 0.000 0.988 113 V HN 0.706 nan 8.190 nan 0.000 0.432 114 D N 3.903 124.256 120.400 -0.078 0.000 2.225 114 D HA 0.499 5.478 4.640 0.564 0.000 0.248 114 D C -0.162 176.151 176.300 0.021 0.000 1.096 114 D CA 0.036 54.049 54.000 0.021 0.000 0.863 114 D CB 1.699 42.533 40.800 0.057 0.000 1.156 114 D HN 0.308 nan 8.370 nan 0.000 0.450 115 I N 3.452 124.060 120.570 0.063 0.000 2.472 115 I HA 0.203 4.711 4.170 0.564 0.000 0.290 115 I C -1.842 174.303 176.117 0.048 0.000 1.016 115 I CA -1.719 59.630 61.300 0.082 0.000 1.348 115 I CB 0.749 38.819 38.000 0.117 0.000 1.417 115 I HN 0.119 nan 8.210 nan 0.000 0.521 116 P HA 0.030 nan 4.420 nan 0.000 0.268 116 P C -0.786 176.531 177.300 0.027 0.000 1.208 116 P CA -0.221 62.898 63.100 0.032 0.000 0.777 116 P CB 0.333 32.053 31.700 0.035 0.000 0.875 117 K N 1.838 122.249 120.400 0.019 0.000 3.216 117 K HA 0.077 4.735 4.320 0.564 0.000 0.277 117 K C 0.053 176.667 176.600 0.023 0.000 1.246 117 K CA 0.091 56.386 56.287 0.012 0.000 1.227 117 K CB -0.304 32.200 32.500 0.006 0.000 1.487 117 K HN 0.484 nan 8.250 nan 0.000 0.341 118 Q N -0.664 119.156 119.800 0.034 0.000 2.423 118 Q HA 0.217 4.895 4.340 0.564 0.000 0.278 118 Q C 0.034 176.080 176.000 0.078 0.000 1.097 118 Q CA -0.750 55.085 55.803 0.054 0.000 0.809 118 Q CB 1.718 30.488 28.738 0.053 0.000 1.391 118 Q HN 0.101 nan 8.270 nan 0.000 0.428 119 E N 0.861 121.138 120.200 0.129 0.000 2.152 119 E HA -0.166 4.523 4.350 0.564 0.000 0.192 119 E C 1.296 178.030 176.600 0.224 0.000 0.983 119 E CA 0.625 57.173 56.400 0.247 0.000 0.818 119 E CB 0.175 30.100 29.700 0.375 0.000 0.758 119 E HN 0.441 nan 8.360 nan 0.000 0.467 120 K N 1.067 121.541 120.400 0.123 0.000 2.015 120 K HA -0.239 4.420 4.320 0.564 0.000 0.216 120 K C 2.185 178.838 176.600 0.088 0.000 1.052 120 K CA 1.600 57.933 56.287 0.077 0.000 0.937 120 K CB -0.170 32.359 32.500 0.048 0.000 0.719 120 K HN 0.095 nan 8.250 nan 0.000 0.446 121 A N 0.971 123.842 122.820 0.085 0.000 1.930 121 A HA -0.142 4.516 4.320 0.564 0.000 0.217 121 A C 2.010 179.656 177.584 0.104 0.000 1.175 121 A CA 1.134 53.221 52.037 0.084 0.000 0.627 121 A CB -0.537 18.505 19.000 0.070 0.000 0.815 121 A HN 0.367 nan 8.150 nan 0.000 0.443 122 L N -0.643 120.641 121.223 0.103 0.000 2.042 122 L HA -0.174 4.505 4.340 0.564 0.000 0.210 122 L C 2.492 179.498 176.870 0.227 0.000 1.076 122 L CA 2.420 57.307 54.840 0.078 0.000 0.749 122 L CB -0.493 41.493 42.059 -0.122 0.000 0.893 122 L HN 0.528 nan 8.230 nan 0.000 0.432 123 M N -0.982 118.809 119.600 0.320 0.000 2.086 123 M HA -0.276 4.542 4.480 0.564 0.000 0.261 123 M C 2.185 178.580 176.300 0.159 0.000 1.067 123 M CA 1.866 57.265 55.300 0.166 0.000 1.116 123 M CB -0.156 32.373 32.600 -0.119 0.000 1.348 123 M HN 0.232 nan 8.290 nan 0.000 0.407 124 K N -0.010 120.466 120.400 0.126 0.000 2.103 124 K HA -0.161 4.498 4.320 0.564 0.000 0.207 124 K C 1.938 178.626 176.600 0.146 0.000 1.048 124 K CA 1.594 57.956 56.287 0.125 0.000 0.930 124 K CB -0.379 32.175 32.500 0.091 0.000 0.716 124 K HN 0.415 nan 8.250 nan 0.000 0.444 125 A N 1.189 124.092 122.820 0.137 0.000 1.872 125 A HA -0.068 4.591 4.320 0.564 0.000 0.214 125 A C 2.432 180.082 177.584 0.109 0.000 1.187 125 A CA 1.069 53.150 52.037 0.072 0.000 0.614 125 A CB -0.552 18.488 19.000 0.066 0.000 0.826 125 A HN 0.062 nan 8.150 nan 0.000 0.442 126 V N 0.137 120.208 119.914 0.262 0.000 2.407 126 V HA -0.242 4.217 4.120 0.564 0.000 0.248 126 V C 2.981 179.452 176.094 0.629 0.000 1.055 126 V CA 1.831 64.408 62.300 0.461 0.000 1.049 126 V CB -1.271 30.947 31.823 0.659 0.000 0.662 126 V HN 0.590 nan 8.190 nan 0.000 0.455 127 A N -0.187 122.939 122.820 0.510 0.000 1.969 127 A HA -0.164 4.494 4.320 0.564 0.000 0.218 127 A C 2.360 180.189 177.584 0.409 0.000 1.169 127 A CA 2.435 54.713 52.037 0.401 0.000 0.635 127 A CB -0.560 18.631 19.000 0.318 0.000 0.810 127 A HN 0.536 nan 8.150 nan 0.000 0.445 128 T N -1.651 113.088 114.554 0.309 0.000 3.045 128 T HA 0.088 4.777 4.350 0.564 0.000 0.239 128 T C 1.816 176.576 174.700 0.100 0.000 1.008 128 T CA 1.152 63.371 62.100 0.199 0.000 1.143 128 T CB -0.104 68.818 68.868 0.090 0.000 0.894 128 T HN 0.109 nan 8.240 nan 0.000 0.451 129 V N 0.457 120.308 119.914 -0.104 0.000 2.374 129 V HA 0.488 4.946 4.120 0.564 0.000 0.241 129 V C 1.425 177.114 176.094 -0.676 0.000 1.034 129 V CA 1.200 63.276 62.300 -0.373 0.000 1.037 129 V CB -0.731 30.689 31.823 -0.672 0.000 0.682 129 V HN 0.764 nan 8.190 nan 0.000 0.463 130 G N -0.669 107.492 108.800 -1.065 0.000 2.346 130 G HA2 0.085 4.383 3.960 0.564 0.000 0.294 130 G HA3 0.085 4.383 3.960 0.564 0.000 0.294 130 G C -3.332 171.020 174.900 -0.914 0.000 1.294 130 G CA -0.857 43.188 45.100 -1.758 0.000 0.962 130 G HN 0.107 nan 8.290 nan 0.000 0.508 131 P HA 0.358 nan 4.420 nan 0.000 0.265 131 P C -0.152 177.117 177.300 -0.052 0.000 1.187 131 P CA 0.109 63.148 63.100 -0.101 0.000 0.766 131 P CB 0.367 32.082 31.700 0.025 0.000 0.820 132 I N 1.523 122.117 120.570 0.039 0.000 2.465 132 I HA 0.166 4.674 4.170 0.564 0.000 0.291 132 I C 0.338 176.509 176.117 0.089 0.000 1.014 132 I CA -0.540 60.803 61.300 0.070 0.000 1.093 132 I CB 1.561 39.596 38.000 0.059 0.000 1.267 132 I HN 0.173 nan 8.210 nan 0.000 0.431 133 S N 5.276 121.067 115.700 0.151 0.000 2.516 133 S HA 0.426 5.234 4.470 0.564 0.000 0.282 133 S C 0.131 174.755 174.600 0.040 0.000 1.286 133 S CA -0.450 57.819 58.200 0.115 0.000 1.066 133 S CB 0.660 63.990 63.200 0.218 0.000 0.884 133 S HN 0.509 nan 8.310 nan 0.000 0.491 134 V N 0.088 119.982 119.914 -0.035 0.000 3.160 134 V HA 1.026 5.484 4.120 0.564 0.000 0.310 134 V C -0.609 175.417 176.094 -0.115 0.000 1.181 134 V CA -1.338 60.913 62.300 -0.082 0.000 1.047 134 V CB 1.650 33.392 31.823 -0.135 0.000 1.068 134 V HN 0.858 nan 8.190 nan 0.000 0.441 135 A N 2.936 125.686 122.820 -0.117 0.000 2.342 135 A HA 0.951 5.609 4.320 0.564 0.000 0.323 135 A C -0.456 177.051 177.584 -0.128 0.000 1.125 135 A CA -0.640 51.322 52.037 -0.125 0.000 0.785 135 A CB 1.011 19.951 19.000 -0.101 0.000 1.221 135 A HN 1.830 nan 8.150 nan 0.000 0.463 136 I N -1.133 119.351 120.570 -0.143 0.000 2.846 136 I HA 0.589 5.097 4.170 0.564 0.000 0.307 136 I C -0.743 175.283 176.117 -0.153 0.000 1.053 136 I CA -0.898 60.307 61.300 -0.158 0.000 1.050 136 I CB 2.055 39.930 38.000 -0.209 0.000 1.239 136 I HN 0.470 nan 8.210 nan 0.000 0.439 137 D N 3.944 124.256 120.400 -0.147 0.000 2.348 137 D HA 0.361 5.340 4.640 0.564 0.000 0.259 137 D C 0.485 176.675 176.300 -0.183 0.000 1.296 137 D CA 0.043 53.979 54.000 -0.107 0.000 0.931 137 D CB 1.229 42.007 40.800 -0.037 0.000 1.067 137 D HN 0.721 nan 8.370 nan 0.000 0.503 138 A N 2.943 125.613 122.820 -0.251 0.000 2.470 138 A HA 0.370 5.028 4.320 0.564 0.000 0.251 138 A C 1.417 178.925 177.584 -0.127 0.000 1.245 138 A CA 0.008 51.739 52.037 -0.510 0.000 0.932 138 A CB 0.282 18.891 19.000 -0.652 0.000 1.037 138 A HN 0.505 nan 8.150 nan 0.000 0.522 139 G N 0.049 108.786 108.800 -0.105 0.000 3.530 139 G HA2 0.429 4.728 3.960 0.564 0.000 0.269 139 G HA3 0.429 4.728 3.960 0.564 0.000 0.269 139 G C -0.281 174.393 174.900 -0.378 0.000 1.314 139 G CA -0.091 44.893 45.100 -0.193 0.000 1.441 139 G HN 0.578 nan 8.290 nan 0.000 0.595 140 H N -1.497 117.612 119.070 0.065 0.000 2.768 140 H HA 0.251 5.141 4.556 0.556 0.000 0.371 140 H C 1.021 176.409 175.328 0.101 0.000 1.151 140 H CA -0.668 55.433 56.048 0.089 0.000 1.165 140 H CB 1.938 31.782 29.762 0.137 0.000 1.722 140 H HN 0.279 nan 8.280 nan 0.000 0.543 141 E N 0.785 121.032 120.200 0.077 0.000 2.152 141 E HA -0.170 4.518 4.350 0.564 0.000 0.192 141 E C 1.491 177.951 176.600 -0.234 0.000 0.983 141 E CA 1.331 57.574 56.400 -0.262 0.000 0.818 141 E CB 0.085 29.550 29.700 -0.391 0.000 0.758 141 E HN 0.533 nan 8.360 nan 0.000 0.467 142 S N 0.137 115.919 115.700 0.135 0.000 2.420 142 S HA -0.241 4.567 4.470 0.564 0.000 0.237 142 S C 1.773 176.693 174.600 0.534 0.000 1.023 142 S CA 1.122 59.533 58.200 0.352 0.000 0.991 142 S CB -0.659 62.783 63.200 0.403 0.000 0.792 142 S HN 0.467 nan 8.310 nan 0.000 0.488 143 F N 1.262 121.414 119.950 0.336 0.000 2.219 143 F HA 0.273 5.168 4.527 0.613 0.000 0.294 143 F C 1.798 177.901 175.800 0.506 0.000 1.086 143 F CA 0.215 58.354 58.000 0.231 0.000 1.330 143 F CB -0.364 38.673 39.000 0.063 0.000 1.047 143 F HN 0.111 nan 8.300 nan 0.000 0.495 144 L N -0.246 121.230 121.223 0.423 0.000 2.021 144 L HA -0.259 4.420 4.340 0.564 0.000 0.215 144 L C 1.794 179.017 176.870 0.589 0.000 1.074 144 L CA 1.883 56.967 54.840 0.407 0.000 0.760 144 L CB -1.295 40.717 42.059 -0.079 0.000 0.889 144 L HN 0.091 nan 8.230 nan 0.000 0.433 145 F N -2.860 117.263 119.950 0.289 0.000 2.693 145 F HA 0.155 4.776 4.527 0.157 0.000 0.303 145 F C 0.789 176.619 175.800 0.051 0.000 1.097 145 F CA -1.619 56.471 58.000 0.150 0.000 1.330 145 F CB -1.679 37.400 39.000 0.132 0.000 1.067 145 F HN -0.048 nan 8.300 nan 0.000 0.565 146 Y N 1.931 122.267 120.300 0.060 0.000 2.578 146 Y HA 0.117 4.988 4.550 0.534 0.000 0.339 146 Y C 1.035 176.730 175.900 -0.341 0.000 1.231 146 Y CA 0.471 58.483 58.100 -0.147 0.000 1.461 146 Y CB 0.608 38.863 38.460 -0.341 0.000 1.323 146 Y HN 0.061 nan 8.280 nan 0.000 0.590 147 K N 2.154 121.871 120.400 -1.139 0.000 2.631 147 K HA 0.204 4.863 4.320 0.564 0.000 0.200 147 K C -0.555 175.481 176.600 -0.939 0.000 1.481 147 K CA -0.043 55.752 56.287 -0.821 0.000 1.087 147 K CB 0.914 33.167 32.500 -0.411 0.000 1.502 147 K HN 0.681 nan 8.250 nan 0.000 0.560 148 E N -0.751 118.771 120.200 -1.129 0.000 2.409 148 E HA 0.385 5.074 4.350 0.564 0.000 0.280 148 E C -1.247 175.187 176.600 -0.277 0.000 1.079 148 E CA -0.052 56.022 56.400 -0.544 0.000 0.840 148 E CB 1.889 31.419 29.700 -0.285 0.000 1.309 148 E HN 0.215 nan 8.360 nan 0.000 0.447 149 G N 1.116 109.898 108.800 -0.031 0.000 2.685 149 G HA2 -0.171 4.128 3.960 0.564 0.000 0.387 149 G HA3 -0.171 4.128 3.960 0.564 0.000 0.387 149 G C -0.630 174.395 174.900 0.208 0.000 1.324 149 G CA -0.368 44.767 45.100 0.059 0.000 0.878 149 G HN 0.481 nan 8.290 nan 0.000 0.527 150 I N 0.922 121.584 120.570 0.153 0.000 2.379 150 I HA 0.214 4.722 4.170 0.564 0.000 0.290 150 I C 0.374 176.669 176.117 0.297 0.000 1.063 150 I CA -0.400 61.020 61.300 0.199 0.000 1.351 150 I CB 0.822 38.908 38.000 0.143 0.000 1.410 150 I HN 0.510 nan 8.210 nan 0.000 0.505 151 Y N 8.410 128.851 120.300 0.235 0.000 2.480 151 Y HA 0.248 5.139 4.550 0.568 0.000 0.341 151 Y C -1.150 174.913 175.900 0.272 0.000 1.031 151 Y CA -0.218 58.040 58.100 0.264 0.000 1.295 151 Y CB 0.311 38.849 38.460 0.131 0.000 1.162 151 Y HN 0.403 nan 8.280 nan 0.000 0.523 152 F N 6.321 125.987 119.950 -0.472 0.000 2.539 152 F HA 0.413 5.278 4.527 0.563 0.000 0.318 152 F C -1.375 174.145 175.800 -0.467 0.000 1.135 152 F CA -0.757 56.918 58.000 -0.541 0.000 0.915 152 F CB 1.313 40.085 39.000 -0.380 0.000 1.176 152 F HN 0.513 nan 8.300 nan 0.000 0.440 153 E N 7.999 127.800 120.200 -0.665 0.000 2.220 153 E HA 0.488 5.177 4.350 0.564 0.000 0.256 153 E C -2.527 173.802 176.600 -0.453 0.000 0.881 153 E CA -2.515 53.606 56.400 -0.466 0.000 0.766 153 E CB 1.934 31.392 29.700 -0.403 0.000 1.187 153 E HN 0.259 nan 8.360 nan 0.000 0.419 154 P HA -0.035 nan 4.420 nan 0.000 0.220 154 P C -0.078 177.128 177.300 -0.157 0.000 1.148 154 P CA 0.876 63.900 63.100 -0.128 0.000 0.803 154 P CB 0.363 32.082 31.700 0.032 0.000 0.782 155 D N -1.980 118.292 120.400 -0.214 0.000 2.328 155 D HA 0.013 4.991 4.640 0.564 0.000 0.221 155 D C 0.250 176.391 176.300 -0.263 0.000 1.072 155 D CA 0.069 53.976 54.000 -0.155 0.000 0.850 155 D CB -0.479 40.315 40.800 -0.011 0.000 0.922 155 D HN 0.108 nan 8.370 nan 0.000 0.516 156 c N 1.056 119.374 118.600 -0.471 0.000 2.662 156 c HA 0.234 5.142 4.570 0.564 0.000 0.420 156 c C 0.992 174.936 174.090 -0.243 0.000 1.314 156 c CA -0.044 56.013 56.329 -0.454 0.000 1.963 156 c CB -0.001 42.080 42.510 -0.716 0.000 2.686 156 c HN 0.173 nan 8.230 nan 0.000 0.609 157 S N 2.436 118.064 115.700 -0.119 0.000 2.549 157 S HA 0.373 5.181 4.470 0.564 0.000 0.297 157 S C 0.596 175.137 174.600 -0.098 0.000 1.115 157 S CA -0.472 57.681 58.200 -0.078 0.000 1.059 157 S CB 1.460 64.648 63.200 -0.020 0.000 1.046 157 S HN 0.810 nan 8.310 nan 0.000 0.506 158 S N 2.997 118.655 115.700 -0.070 0.000 2.556 158 S HA 0.192 5.000 4.470 0.564 0.000 0.216 158 S C 0.616 175.192 174.600 -0.040 0.000 0.970 158 S CA -0.031 58.136 58.200 -0.055 0.000 0.912 158 S CB 0.002 63.186 63.200 -0.026 0.000 0.790 158 S HN 0.789 nan 8.310 nan 0.000 0.504 159 E N 0.569 120.747 120.200 -0.037 0.000 2.474 159 E HA 0.129 4.818 4.350 0.564 0.000 0.215 159 E C -0.797 175.782 176.600 -0.035 0.000 0.867 159 E CA 0.138 56.519 56.400 -0.031 0.000 1.135 159 E CB 0.515 30.203 29.700 -0.021 0.000 1.147 159 E HN 0.093 nan 8.360 nan 0.000 0.534 160 D N 1.049 121.427 120.400 -0.036 0.000 2.485 160 D HA 0.231 5.209 4.640 0.564 0.000 0.256 160 D C -0.605 175.669 176.300 -0.043 0.000 1.141 160 D CA -0.158 53.820 54.000 -0.036 0.000 0.942 160 D CB 0.468 41.252 40.800 -0.028 0.000 1.003 160 D HN -0.010 nan 8.370 nan 0.000 0.507 161 M N 1.109 120.678 119.600 -0.051 0.000 2.342 161 M HA 0.245 5.063 4.480 0.564 0.000 0.332 161 M C 0.804 177.078 176.300 -0.043 0.000 1.166 161 M CA -0.250 55.016 55.300 -0.058 0.000 1.086 161 M CB 1.183 33.741 32.600 -0.070 0.000 1.541 161 M HN 0.044 nan 8.290 nan 0.000 0.462 162 D N -1.663 118.721 120.400 -0.027 0.000 2.497 162 D HA 0.115 5.093 4.640 0.564 0.000 0.256 162 D C -0.617 175.738 176.300 0.092 0.000 1.273 162 D CA -0.034 53.972 54.000 0.009 0.000 0.812 162 D CB -0.051 40.743 40.800 -0.010 0.000 1.190 162 D HN 0.530 nan 8.370 nan 0.000 0.524 163 H N -0.107 118.912 119.070 -0.083 0.000 2.966 163 H HA 0.642 5.541 4.556 0.572 0.000 0.347 163 H C -0.583 174.679 175.328 -0.110 0.000 1.048 163 H CA -0.547 55.447 56.048 -0.090 0.000 1.295 163 H CB 1.980 31.643 29.762 -0.164 0.000 1.744 163 H HN 0.065 nan 8.280 nan 0.000 0.513 164 G N 3.298 111.846 108.800 -0.420 0.000 2.338 164 G HA2 0.554 4.852 3.960 0.564 0.000 0.298 164 G HA3 0.554 4.852 3.960 0.564 0.000 0.298 164 G C -0.494 174.082 174.900 -0.540 0.000 1.140 164 G CA 0.155 45.043 45.100 -0.353 0.000 0.860 164 G HN 0.717 nan 8.290 nan 0.000 0.470 165 V N 0.312 120.020 119.914 -0.344 0.000 3.069 165 V HA 0.865 5.323 4.120 0.564 0.000 0.312 165 V C -1.301 174.718 176.094 -0.125 0.000 1.369 165 V CA -1.262 60.870 62.300 -0.279 0.000 1.047 165 V CB 1.591 33.248 31.823 -0.276 0.000 1.098 165 V HN 0.752 nan 8.190 nan 0.000 0.473 166 L N 0.546 121.729 121.223 -0.066 0.000 2.441 166 L HA 0.745 5.423 4.340 0.564 0.000 0.270 166 L C -0.923 175.999 176.870 0.087 0.000 0.973 166 L CA -0.288 54.562 54.840 0.017 0.000 0.842 166 L CB 1.828 43.907 42.059 0.034 0.000 1.239 166 L HN 0.631 nan 8.230 nan 0.000 0.406 167 V N 5.995 125.969 119.914 0.100 0.000 2.389 167 V HA 0.160 4.618 4.120 0.564 0.000 0.264 167 V C 0.945 177.208 176.094 0.281 0.000 1.049 167 V CA 0.206 62.623 62.300 0.195 0.000 0.932 167 V CB 1.140 33.033 31.823 0.116 0.000 1.011 167 V HN 0.679 nan 8.190 nan 0.000 0.475 168 V N 2.132 122.262 119.914 0.360 0.000 3.578 168 V HA 0.795 5.253 4.120 0.564 0.000 0.290 168 V C 0.689 177.060 176.094 0.462 0.000 1.376 168 V CA 0.816 63.369 62.300 0.422 0.000 1.083 168 V CB -0.096 31.957 31.823 0.383 0.000 0.911 168 V HN 0.929 nan 8.190 nan 0.000 0.433 169 G N -0.153 108.888 108.800 0.400 0.000 2.341 169 G HA2 0.572 4.870 3.960 0.564 0.000 0.299 169 G HA3 0.572 4.870 3.960 0.564 0.000 0.299 169 G C -1.567 173.540 174.900 0.345 0.000 1.274 169 G CA -0.094 45.128 45.100 0.203 0.000 0.853 169 G HN 1.052 nan 8.290 nan 0.000 0.493 170 Y N -2.677 117.648 120.300 0.041 0.000 2.741 170 Y HA 0.845 5.732 4.550 0.562 0.000 0.339 170 Y C 0.035 175.691 175.900 -0.407 0.000 1.226 170 Y CA -0.702 57.289 58.100 -0.182 0.000 1.072 170 Y CB 1.004 39.300 38.460 -0.273 0.000 1.331 170 Y HN 1.828 nan 8.280 nan 0.000 0.453 171 G N 0.149 108.615 108.800 -0.557 0.000 2.548 171 G HA2 0.624 4.922 3.960 0.564 0.000 0.301 171 G HA3 0.624 4.922 3.960 0.564 0.000 0.301 171 G C -2.126 172.455 174.900 -0.532 0.000 1.349 171 G CA -0.478 44.202 45.100 -0.701 0.000 0.792 171 G HN 1.286 nan 8.290 nan 0.000 0.481 172 F N -2.309 117.447 119.950 -0.324 0.000 2.685 172 F HA 0.780 5.646 4.527 0.565 0.000 0.315 172 F C 0.805 176.669 175.800 0.106 0.000 1.126 172 F CA -0.896 57.051 58.000 -0.089 0.000 0.950 172 F CB 1.834 40.782 39.000 -0.086 0.000 1.360 172 F HN 0.636 nan 8.300 nan 0.000 0.469 173 E N 0.052 120.375 120.200 0.206 0.000 2.047 173 E HA -0.067 4.622 4.350 0.564 0.000 0.191 173 E C 1.128 177.729 176.600 0.002 0.000 0.987 173 E CA 1.888 58.349 56.400 0.103 0.000 0.799 173 E CB 0.129 29.900 29.700 0.119 0.000 0.752 173 E HN 0.688 nan 8.360 nan 0.000 0.449 174 S N -2.798 112.986 115.700 0.140 0.000 2.699 174 S HA 0.045 4.853 4.470 0.564 0.000 0.277 174 S C 0.706 175.426 174.600 0.199 0.000 1.062 174 S CA 0.627 58.939 58.200 0.187 0.000 1.116 174 S CB 0.619 63.950 63.200 0.217 0.000 0.977 174 S HN 0.325 nan 8.310 nan 0.000 0.498 175 T N 1.083 115.860 114.554 0.371 0.000 10.665 175 T HA -0.247 4.441 4.350 0.564 0.000 0.384 175 T C -0.102 174.667 174.700 0.115 0.000 1.689 175 T CA 2.318 64.578 62.100 0.267 0.000 2.678 175 T CB -1.048 67.898 68.868 0.130 0.000 2.663 175 T HN 0.696 nan 8.240 nan 0.000 0.987 176 E N -0.297 119.956 120.200 0.088 0.000 2.370 176 E HA 0.662 5.350 4.350 0.564 0.000 0.259 176 E C -0.752 175.839 176.600 -0.015 0.000 0.947 176 E CA 0.081 56.486 56.400 0.008 0.000 0.809 176 E CB 1.946 31.653 29.700 0.011 0.000 1.300 176 E HN 0.422 nan 8.360 nan 0.000 0.419 177 S N -0.186 115.487 115.700 -0.045 0.000 3.634 177 S HA -0.121 4.688 4.470 0.564 0.000 0.749 177 S C -0.917 173.637 174.600 -0.078 0.000 1.019 177 S CA 0.294 58.469 58.200 -0.042 0.000 1.133 177 S CB -0.588 62.606 63.200 -0.009 0.000 0.657 177 S HN 0.768 nan 8.310 nan 0.000 0.411 178 D N 0.460 120.820 120.400 -0.067 0.000 2.328 178 D HA 0.262 5.241 4.640 0.564 0.000 0.221 178 D C 0.355 176.621 176.300 -0.058 0.000 1.072 178 D CA -0.010 53.943 54.000 -0.078 0.000 0.850 178 D CB 0.119 40.878 40.800 -0.068 0.000 0.922 178 D HN 0.235 nan 8.370 nan 0.000 0.516 179 N N 0.172 118.852 118.700 -0.034 0.000 2.381 179 N HA 0.268 5.346 4.740 0.564 0.000 0.294 179 N C -0.836 174.682 175.510 0.014 0.000 1.216 179 N CA -0.828 52.208 53.050 -0.024 0.000 0.803 179 N CB 0.754 39.220 38.487 -0.034 0.000 1.372 179 N HN -0.220 nan 8.380 nan 0.000 0.500 180 N N -0.085 118.621 118.700 0.010 0.000 2.686 180 N HA -0.232 4.847 4.740 0.564 0.000 0.261 180 N C -1.247 174.335 175.510 0.120 0.000 1.001 180 N CA 0.870 53.957 53.050 0.063 0.000 0.764 180 N CB -0.878 37.653 38.487 0.073 0.000 0.898 180 N HN 0.451 nan 8.380 nan 0.000 0.544 181 K N 0.870 121.301 120.400 0.050 0.000 2.154 181 K HA 0.473 5.131 4.320 0.564 0.000 0.264 181 K C -0.204 176.416 176.600 0.034 0.000 1.008 181 K CA -0.520 55.758 56.287 -0.015 0.000 0.937 181 K CB 0.695 33.105 32.500 -0.150 0.000 1.002 181 K HN 0.342 nan 8.250 nan 0.000 0.469 182 Y N -2.072 118.186 120.300 -0.069 0.000 2.534 182 Y HA 0.463 5.354 4.550 0.569 0.000 0.345 182 Y C -1.544 174.307 175.900 -0.082 0.000 1.031 182 Y CA -1.724 56.360 58.100 -0.027 0.000 1.022 182 Y CB 0.477 38.987 38.460 0.083 0.000 1.292 182 Y HN 0.507 nan 8.280 nan 0.000 0.459 183 W N 3.719 125.228 121.300 0.349 0.000 2.261 183 W HA 0.515 5.510 4.660 0.560 0.000 0.323 183 W C -0.499 176.295 176.519 0.459 0.000 1.243 183 W CA -0.706 56.839 57.345 0.333 0.000 1.210 183 W CB 1.011 30.621 29.460 0.251 0.000 1.149 183 W HN 0.467 nan 8.180 nan 0.000 0.562 184 L N 4.171 125.790 121.223 0.661 0.000 2.255 184 L HA 0.454 5.133 4.340 0.564 0.000 0.289 184 L C -0.786 176.365 176.870 0.468 0.000 1.046 184 L CA -0.608 54.545 54.840 0.522 0.000 0.816 184 L CB 0.376 42.682 42.059 0.411 0.000 1.197 184 L HN 0.167 nan 8.230 nan 0.000 0.427 185 V N 5.096 125.269 119.914 0.432 0.000 2.495 185 V HA 0.339 4.797 4.120 0.564 0.000 0.298 185 V C -0.012 176.232 176.094 0.250 0.000 1.031 185 V CA -0.876 61.612 62.300 0.313 0.000 0.871 185 V CB 2.087 34.048 31.823 0.230 0.000 0.988 185 V HN 0.587 nan 8.190 nan 0.000 0.432 186 K N 3.763 124.207 120.400 0.074 0.000 2.234 186 K HA 0.361 5.020 4.320 0.564 0.000 0.277 186 K C -0.427 176.027 176.600 -0.244 0.000 1.038 186 K CA -0.409 55.694 56.287 -0.306 0.000 0.888 186 K CB 0.831 33.204 32.500 -0.213 0.000 1.091 186 K HN 0.713 nan 8.250 nan 0.000 0.467 187 N N 0.523 119.044 118.700 -0.298 0.000 2.530 187 N HA 0.220 5.298 4.740 0.564 0.000 0.283 187 N C -0.705 174.584 175.510 -0.368 0.000 1.238 187 N CA -0.446 52.364 53.050 -0.400 0.000 0.971 187 N CB 1.453 39.544 38.487 -0.660 0.000 1.195 187 N HN 0.527 nan 8.380 nan 0.000 0.583 188 S N -0.323 115.109 115.700 -0.447 0.000 2.592 188 S HA 0.280 5.088 4.470 0.564 0.000 0.243 188 S C -0.563 173.957 174.600 -0.133 0.000 1.160 188 S CA -0.674 57.306 58.200 -0.367 0.000 1.145 188 S CB -0.527 62.321 63.200 -0.587 0.000 0.909 188 S HN 0.510 nan 8.310 nan 0.000 0.487 189 W N 2.365 123.468 121.300 -0.329 0.000 2.862 189 W HA 0.609 5.581 4.660 0.520 0.000 0.426 189 W C 1.128 177.585 176.519 -0.103 0.000 0.950 189 W CA -0.691 56.478 57.345 -0.293 0.000 2.150 189 W CB -0.451 28.682 29.460 -0.544 0.000 1.161 189 W HN 0.749 nan 8.180 nan 0.000 0.696 190 G N 1.781 110.638 108.800 0.095 0.000 2.880 190 G HA2 -0.323 3.975 3.960 0.564 0.000 0.617 190 G HA3 -0.323 3.975 3.960 0.564 0.000 0.617 190 G C 0.820 175.823 174.900 0.172 0.000 1.493 190 G CA 0.084 45.242 45.100 0.097 0.000 0.916 190 G HN 0.419 nan 8.290 nan 0.000 0.553 191 E N -0.384 119.898 120.200 0.136 0.000 2.481 191 E HA 0.090 4.779 4.350 0.564 0.000 0.195 191 E C 1.621 178.312 176.600 0.152 0.000 1.047 191 E CA 1.183 57.673 56.400 0.150 0.000 0.867 191 E CB 0.087 29.857 29.700 0.116 0.000 0.858 191 E HN 0.551 nan 8.360 nan 0.000 0.513 192 E N 0.606 120.899 120.200 0.156 0.000 2.152 192 E HA -0.029 4.659 4.350 0.564 0.000 0.192 192 E C -0.066 176.640 176.600 0.178 0.000 0.983 192 E CA 0.716 57.195 56.400 0.132 0.000 0.818 192 E CB -0.090 29.676 29.700 0.110 0.000 0.758 192 E HN 0.406 nan 8.360 nan 0.000 0.467 193 W N 1.041 122.391 121.300 0.084 0.000 2.184 193 W HA 0.362 5.277 4.660 0.424 0.000 0.338 193 W C 1.214 177.800 176.519 0.111 0.000 1.257 193 W CA 0.959 58.376 57.345 0.120 0.000 1.243 193 W CB 0.270 29.862 29.460 0.221 0.000 1.122 193 W HN 0.289 nan 8.180 nan 0.000 0.585 194 G N 3.762 111.889 108.800 -1.122 0.000 2.574 194 G HA2 -0.377 3.922 3.960 0.564 0.000 0.282 194 G HA3 -0.377 3.922 3.960 0.564 0.000 0.282 194 G C -0.256 174.418 174.900 -0.377 0.000 1.257 194 G CA 0.248 44.686 45.100 -1.104 0.000 0.956 194 G HN 0.938 nan 8.290 nan 0.000 0.560 195 M N 2.344 121.872 119.600 -0.120 0.000 2.497 195 M HA 0.446 5.264 4.480 0.564 0.000 0.336 195 M C 1.343 177.716 176.300 0.121 0.000 1.378 195 M CA 1.045 56.343 55.300 -0.004 0.000 1.375 195 M CB -0.853 31.786 32.600 0.065 0.000 1.337 195 M HN 2.356 nan 8.290 nan 0.000 0.461 196 G N 2.963 111.816 108.800 0.088 0.000 2.390 196 G HA2 -0.231 4.068 3.960 0.564 0.000 0.299 196 G HA3 -0.231 4.068 3.960 0.564 0.000 0.299 196 G C 0.762 175.826 174.900 0.274 0.000 1.002 196 G CA 0.554 45.753 45.100 0.164 0.000 0.979 196 G HN 1.473 nan 8.290 nan 0.000 0.513 197 G N -2.800 106.148 108.800 0.247 0.000 2.195 197 G HA2 -0.232 4.066 3.960 0.564 0.000 0.246 197 G HA3 -0.232 4.066 3.960 0.564 0.000 0.246 197 G C 0.270 175.284 174.900 0.191 0.000 0.984 197 G CA 0.711 45.975 45.100 0.273 0.000 0.633 197 G HN 1.205 nan 8.290 nan 0.000 0.525 198 Y N -1.115 119.305 120.300 0.200 0.000 2.567 198 Y HA 0.725 5.613 4.550 0.563 0.000 0.333 198 Y C 0.219 176.166 175.900 0.079 0.000 1.106 198 Y CA -0.544 57.661 58.100 0.175 0.000 1.157 198 Y CB 2.419 40.948 38.460 0.115 0.000 1.277 198 Y HN 0.402 nan 8.280 nan 0.000 0.490 199 V N 3.032 123.082 119.914 0.226 0.000 2.733 199 V HA 0.425 4.883 4.120 0.564 0.000 0.306 199 V C -1.571 174.571 176.094 0.081 0.000 1.084 199 V CA -1.062 61.180 62.300 -0.098 0.000 0.905 199 V CB 1.632 33.232 31.823 -0.372 0.000 1.010 199 V HN 0.706 nan 8.190 nan 0.000 0.424 200 K N 7.434 127.874 120.400 0.066 0.000 2.276 200 K HA 0.572 5.230 4.320 0.564 0.000 0.285 200 K C -0.712 176.037 176.600 0.249 0.000 1.062 200 K CA -0.251 56.119 56.287 0.138 0.000 0.918 200 K CB 1.382 33.773 32.500 -0.182 0.000 1.055 200 K HN 0.630 nan 8.250 nan 0.000 0.477 201 M N 1.951 121.797 119.600 0.410 0.000 2.393 201 M HA 0.269 5.087 4.480 0.564 0.000 0.316 201 M C -0.376 176.219 176.300 0.492 0.000 1.087 201 M CA -0.832 54.756 55.300 0.481 0.000 0.937 201 M CB 2.157 35.058 32.600 0.501 0.000 1.668 201 M HN 0.736 nan 8.290 nan 0.000 0.438 202 A N 3.729 126.784 122.820 0.391 0.000 2.566 202 A HA 0.057 4.715 4.320 0.564 0.000 0.245 202 A C -0.150 177.626 177.584 0.321 0.000 1.056 202 A CA 0.657 52.856 52.037 0.271 0.000 0.757 202 A CB -0.033 19.067 19.000 0.167 0.000 0.979 202 A HN 0.787 nan 8.150 nan 0.000 0.508 203 K N 2.131 122.594 120.400 0.104 0.000 2.182 203 K HA 0.309 4.967 4.320 0.564 0.000 0.262 203 K C -0.676 175.927 176.600 0.005 0.000 0.957 203 K CA -0.467 55.769 56.287 -0.084 0.000 0.842 203 K CB 0.609 32.633 32.500 -0.793 0.000 1.099 203 K HN 0.758 nan 8.250 nan 0.000 0.438 204 D N 2.174 122.646 120.400 0.121 0.000 2.945 204 D HA -0.156 4.823 4.640 0.564 0.000 0.225 204 D C -0.594 175.764 176.300 0.095 0.000 1.158 204 D CA 0.771 54.822 54.000 0.084 0.000 0.805 204 D CB -0.317 40.469 40.800 -0.024 0.000 1.098 204 D HN 0.607 nan 8.370 nan 0.000 0.426 205 R N 0.709 121.308 120.500 0.165 0.000 4.017 205 R HA 0.271 4.949 4.340 0.564 0.000 0.272 205 R C 0.331 176.779 176.300 0.248 0.000 1.516 205 R CA -0.483 55.730 56.100 0.188 0.000 1.519 205 R CB -0.013 30.425 30.300 0.229 0.000 1.422 205 R HN 0.200 nan 8.270 nan 0.000 0.719 206 R N 1.117 121.725 120.500 0.180 0.000 3.144 206 R HA -0.202 4.476 4.340 0.564 0.000 0.255 206 R C -0.351 176.050 176.300 0.170 0.000 0.949 206 R CA 0.359 56.552 56.100 0.155 0.000 0.649 206 R CB -1.690 28.694 30.300 0.141 0.000 1.229 206 R HN 0.577 nan 8.270 nan 0.000 0.440 207 N N 0.796 119.605 118.700 0.181 0.000 2.686 207 N HA -0.240 4.839 4.740 0.564 0.000 0.261 207 N C -0.380 175.219 175.510 0.149 0.000 1.001 207 N CA 1.498 54.641 53.050 0.156 0.000 0.764 207 N CB -0.584 37.951 38.487 0.081 0.000 0.898 207 N HN 0.597 nan 8.380 nan 0.000 0.544 208 H N 0.701 119.854 119.070 0.139 0.000 3.107 208 H HA 0.176 5.068 4.556 0.560 0.000 0.301 208 H C 1.112 176.464 175.328 0.041 0.000 0.981 208 H CA 1.325 57.422 56.048 0.082 0.000 1.443 208 H CB 0.026 29.881 29.762 0.155 0.000 1.479 208 H HN 0.461 nan 8.280 nan 0.000 0.564 209 c N 3.281 121.609 118.600 -0.452 0.000 4.392 209 c HA -0.165 4.744 4.570 0.564 0.000 0.280 209 c C 1.651 175.656 174.090 -0.142 0.000 1.381 209 c CA 1.046 57.191 56.329 -0.307 0.000 1.871 209 c CB -2.307 40.062 42.510 -0.236 0.000 1.323 209 c HN 1.475 nan 8.230 nan 0.000 0.772 210 G N -0.371 108.374 108.800 -0.093 0.000 2.176 210 G HA2 -0.335 3.963 3.960 0.564 0.000 0.252 210 G HA3 -0.335 3.963 3.960 0.564 0.000 0.252 210 G C 0.476 175.328 174.900 -0.080 0.000 1.024 210 G CA 0.488 45.547 45.100 -0.069 0.000 0.755 210 G HN 1.085 nan 8.290 nan 0.000 0.507 211 I N -0.429 120.092 120.570 -0.082 0.000 2.614 211 I HA 0.220 4.729 4.170 0.564 0.000 0.258 211 I C 2.278 178.265 176.117 -0.215 0.000 1.189 211 I CA 1.845 63.048 61.300 -0.162 0.000 1.462 211 I CB 0.050 37.925 38.000 -0.208 0.000 1.092 211 I HN 0.393 nan 8.210 nan 0.000 0.442 212 A N -1.221 121.513 122.820 -0.143 0.000 2.465 212 A HA 0.233 4.891 4.320 0.564 0.000 0.255 212 A C 1.892 179.440 177.584 -0.061 0.000 1.274 212 A CA 0.169 52.134 52.037 -0.121 0.000 0.920 212 A CB -0.132 18.829 19.000 -0.066 0.000 1.033 212 A HN 0.343 nan 8.150 nan 0.000 0.516 213 S N -0.366 115.297 115.700 -0.061 0.000 2.470 213 S HA 0.321 5.130 4.470 0.564 0.000 0.222 213 S C 1.125 175.700 174.600 -0.042 0.000 1.024 213 S CA 0.740 58.915 58.200 -0.041 0.000 0.931 213 S CB 0.327 63.502 63.200 -0.042 0.000 0.791 213 S HN 0.802 nan 8.310 nan 0.000 0.513 214 A N 1.078 123.865 122.820 -0.055 0.000 3.176 214 A HA 0.772 5.430 4.320 0.564 0.000 0.265 214 A C 0.003 177.564 177.584 -0.038 0.000 0.936 214 A CA -0.423 51.583 52.037 -0.051 0.000 1.033 214 A CB 0.017 18.973 19.000 -0.074 0.000 1.158 214 A HN 0.325 nan 8.150 nan 0.000 0.485 215 A N 0.724 123.534 122.820 -0.017 0.000 2.295 215 A HA 0.935 5.594 4.320 0.564 0.000 0.318 215 A C 0.361 177.995 177.584 0.083 0.000 1.134 215 A CA 0.249 52.294 52.037 0.015 0.000 0.827 215 A CB 0.702 19.692 19.000 -0.017 0.000 1.136 215 A HN 1.896 nan 8.150 nan 0.000 0.493 216 S N -0.365 115.430 115.700 0.158 0.000 2.656 216 S HA 0.719 5.528 4.470 0.564 0.000 0.265 216 S C -1.119 173.658 174.600 0.294 0.000 1.110 216 S CA -0.248 58.065 58.200 0.188 0.000 0.821 216 S CB 0.489 63.811 63.200 0.204 0.000 1.099 216 S HN 2.134 nan 8.310 nan 0.000 0.471 217 Y N -2.402 117.946 120.300 0.080 0.000 2.641 217 Y HA 0.827 5.715 4.550 0.563 0.000 0.333 217 Y C -3.455 172.184 175.900 -0.435 0.000 1.174 217 Y CA -2.072 55.915 58.100 -0.190 0.000 1.057 217 Y CB 0.732 39.127 38.460 -0.109 0.000 1.322 217 Y HN 0.616 nan 8.280 nan 0.000 0.457 218 P HA 0.217 nan 4.420 nan 0.000 0.284 218 P C -0.496 176.732 177.300 -0.119 0.000 1.253 218 P CA -0.115 62.651 63.100 -0.556 0.000 0.800 218 P CB 1.652 32.943 31.700 -0.683 0.000 0.961 219 T N -0.308 114.198 114.554 -0.080 0.000 2.882 219 T HA 0.556 5.245 4.350 0.564 0.000 0.287 219 T C 0.512 175.207 174.700 -0.009 0.000 0.992 219 T CA -0.554 61.545 62.100 -0.001 0.000 1.076 219 T CB 0.808 69.666 68.868 -0.016 0.000 0.961 219 T HN 0.408 nan 8.240 nan 0.000 0.490 220 V N 0.000 119.916 119.914 0.004 0.000 2.409 220 V HA 0.000 4.458 4.120 0.564 0.000 0.244 220 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 220 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556