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 3kr3_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS NYIMWWVRQA PGKGLEWVSV DATA SEQUENCE ISSSGGMTRY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARDN DATA SEQUENCE GDYVGEKGFD IWGQGTMVTV SSASTKGPSV FPLAPSSXXX XXGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.055 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 3.865 123.806 119.914 0.046 0.000 2.509 2 V HA 0.607 4.774 4.120 0.079 0.000 0.284 2 V C 0.040 176.174 176.094 0.066 0.000 1.047 2 V CA -0.337 62.009 62.300 0.078 0.000 0.952 2 V CB 1.580 33.371 31.823 -0.054 0.000 0.988 2 V HN 0.677 nan 8.190 nan 0.000 0.469 3 Q N 3.577 123.462 119.800 0.142 0.000 2.284 3 Q HA 0.578 4.965 4.340 0.079 0.000 0.269 3 Q C -2.093 173.992 176.000 0.141 0.000 1.026 3 Q CA -0.679 55.186 55.803 0.103 0.000 0.831 3 Q CB 2.353 31.132 28.738 0.068 0.000 1.322 3 Q HN 0.728 nan 8.270 nan 0.000 0.419 4 L N 4.245 125.529 121.223 0.101 0.000 2.319 4 L HA 0.503 4.890 4.340 0.079 0.000 0.281 4 L C -0.980 175.926 176.870 0.060 0.000 1.005 4 L CA -0.810 54.076 54.840 0.077 0.000 0.828 4 L CB 1.577 43.675 42.059 0.066 0.000 1.227 4 L HN 0.468 nan 8.230 nan 0.000 0.415 5 L N 4.034 125.274 121.223 0.028 0.000 2.316 5 L HA 0.443 4.830 4.340 0.079 0.000 0.280 5 L C -0.242 176.649 176.870 0.034 0.000 1.006 5 L CA 0.011 54.871 54.840 0.032 0.000 0.836 5 L CB 1.284 43.350 42.059 0.011 0.000 1.221 5 L HN 0.493 nan 8.230 nan 0.000 0.418 6 E N 2.662 122.905 120.200 0.073 0.000 2.319 6 E HA 0.693 5.090 4.350 0.079 0.000 0.268 6 E C -0.573 176.070 176.600 0.072 0.000 1.050 6 E CA -0.478 55.986 56.400 0.107 0.000 0.878 6 E CB 1.335 31.138 29.700 0.172 0.000 1.066 6 E HN 0.714 nan 8.360 nan 0.000 0.406 7 S N -0.483 115.262 115.700 0.074 0.000 2.638 7 S HA 0.722 5.239 4.470 0.079 0.000 0.274 7 S C 0.540 175.155 174.600 0.025 0.000 1.157 7 S CA -0.317 57.904 58.200 0.035 0.000 0.826 7 S CB 1.730 64.943 63.200 0.021 0.000 1.139 7 S HN 0.822 nan 8.310 nan 0.000 0.474 8 G N -0.456 108.337 108.800 -0.012 0.000 2.213 8 G HA2 0.020 4.027 3.960 0.079 0.000 0.226 8 G HA3 0.020 4.027 3.960 0.079 0.000 0.226 8 G C 0.628 175.479 174.900 -0.082 0.000 0.992 8 G CA 0.077 45.151 45.100 -0.043 0.000 0.632 8 G HN 1.522 nan 8.290 nan 0.000 0.511 9 G N -0.277 108.481 108.800 -0.070 0.000 2.606 9 G HA2 0.742 4.749 3.960 0.079 0.000 0.252 9 G HA3 0.742 4.749 3.960 0.079 0.000 0.252 9 G C 0.626 175.473 174.900 -0.087 0.000 1.206 9 G CA 1.008 46.055 45.100 -0.087 0.000 0.861 9 G HN 1.713 nan 8.290 nan 0.000 0.561 10 G N -1.107 107.640 108.800 -0.088 0.000 2.367 10 G HA2 0.455 4.463 3.960 0.079 0.000 0.272 10 G HA3 0.455 4.463 3.960 0.079 0.000 0.272 10 G C -1.745 173.115 174.900 -0.066 0.000 1.271 10 G CA -0.441 44.608 45.100 -0.085 0.000 0.893 10 G HN 1.138 nan 8.290 nan 0.000 0.485 11 L N 0.320 121.515 121.223 -0.047 0.000 2.325 11 L HA 0.905 5.292 4.340 0.079 0.000 0.279 11 L C -0.246 176.628 176.870 0.006 0.000 1.054 11 L CA -0.838 53.999 54.840 -0.004 0.000 0.804 11 L CB 1.487 43.569 42.059 0.039 0.000 1.200 11 L HN 1.157 nan 8.230 nan 0.000 0.436 12 V N 4.842 124.770 119.914 0.024 0.000 2.924 12 V HA 0.370 4.538 4.120 0.079 0.000 0.300 12 V C -0.726 175.389 176.094 0.035 0.000 1.227 12 V CA -0.583 61.723 62.300 0.010 0.000 0.954 12 V CB 2.285 34.089 31.823 -0.031 0.000 1.055 12 V HN 0.913 nan 8.190 nan 0.000 0.429 13 Q N 5.361 125.180 119.800 0.032 0.000 2.394 13 Q HA 0.345 4.732 4.340 0.079 0.000 0.248 13 Q C -2.356 173.663 176.000 0.032 0.000 0.992 13 Q CA -1.468 54.358 55.803 0.039 0.000 0.888 13 Q CB 0.968 29.724 28.738 0.029 0.000 1.257 13 Q HN 0.528 nan 8.270 nan 0.000 0.462 14 P HA -0.111 nan 4.420 nan 0.000 0.265 14 P C 0.410 177.724 177.300 0.023 0.000 1.187 14 P CA 1.252 64.373 63.100 0.035 0.000 0.766 14 P CB 0.329 32.050 31.700 0.036 0.000 0.820 15 G N 1.435 110.248 108.800 0.022 0.000 2.234 15 G HA2 -0.197 3.811 3.960 0.079 0.000 0.260 15 G HA3 -0.197 3.811 3.960 0.079 0.000 0.260 15 G C 0.702 175.604 174.900 0.003 0.000 0.987 15 G CA 0.054 45.161 45.100 0.012 0.000 0.625 15 G HN 0.893 nan 8.290 nan 0.000 0.532 16 G N -0.557 108.243 108.800 0.000 0.000 2.553 16 G HA2 0.578 4.585 3.960 0.079 0.000 0.278 16 G HA3 0.578 4.585 3.960 0.079 0.000 0.278 16 G C 0.039 174.916 174.900 -0.038 0.000 1.349 16 G CA 0.893 45.983 45.100 -0.017 0.000 1.037 16 G HN 1.357 nan 8.290 nan 0.000 0.508 17 S N -1.452 114.210 115.700 -0.064 0.000 2.548 17 S HA 0.708 5.225 4.470 0.079 0.000 0.276 17 S C -1.002 173.517 174.600 -0.134 0.000 1.129 17 S CA -0.714 57.425 58.200 -0.103 0.000 0.931 17 S CB 0.820 63.968 63.200 -0.086 0.000 1.068 17 S HN 0.485 nan 8.310 nan 0.000 0.480 18 L N 3.213 124.313 121.223 -0.205 0.000 2.424 18 L HA 0.653 5.041 4.340 0.079 0.000 0.258 18 L C -0.543 176.158 176.870 -0.282 0.000 0.995 18 L CA -0.838 53.868 54.840 -0.223 0.000 0.821 18 L CB 2.520 44.432 42.059 -0.244 0.000 1.383 18 L HN 0.684 nan 8.230 nan 0.000 0.410 19 R N 2.631 122.998 120.500 -0.222 0.000 2.409 19 R HA 0.655 5.042 4.340 0.079 0.000 0.313 19 R C -1.616 174.586 176.300 -0.163 0.000 0.953 19 R CA -0.534 55.446 56.100 -0.201 0.000 0.849 19 R CB 1.068 31.294 30.300 -0.123 0.000 1.171 19 R HN 0.571 nan 8.270 nan 0.000 0.458 20 L N 2.667 123.743 121.223 -0.246 0.000 2.379 20 L HA 0.507 4.895 4.340 0.079 0.000 0.269 20 L C -0.139 176.775 176.870 0.073 0.000 1.084 20 L CA -0.741 53.997 54.840 -0.169 0.000 0.802 20 L CB 1.877 43.656 42.059 -0.467 0.000 1.175 20 L HN 0.670 nan 8.230 nan 0.000 0.448 21 S N 0.396 116.200 115.700 0.173 0.000 2.548 21 S HA 0.517 5.034 4.470 0.079 0.000 0.286 21 S C -1.192 173.513 174.600 0.175 0.000 1.098 21 S CA -0.611 57.684 58.200 0.159 0.000 0.930 21 S CB 2.123 65.391 63.200 0.112 0.000 1.070 21 S HN 0.718 nan 8.310 nan 0.000 0.480 22 c N 2.863 121.483 118.600 0.034 0.000 2.571 22 c HA 0.793 5.410 4.570 0.079 0.000 0.343 22 c C -0.284 173.706 174.090 -0.167 0.000 1.082 22 c CA -0.325 55.996 56.329 -0.013 0.000 1.339 22 c CB -0.954 41.497 42.510 -0.098 0.000 1.893 22 c HN 0.996 nan 8.230 nan 0.000 0.445 23 A N 4.756 127.487 122.820 -0.148 0.000 2.260 23 A HA 0.824 5.191 4.320 0.079 0.000 0.314 23 A C 0.238 177.688 177.584 -0.224 0.000 1.257 23 A CA 0.118 52.014 52.037 -0.236 0.000 0.871 23 A CB 0.696 19.602 19.000 -0.157 0.000 1.166 23 A HN 1.806 nan 8.150 nan 0.000 0.522 24 A N 2.571 125.145 122.820 -0.410 0.000 2.306 24 A HA 0.794 5.161 4.320 0.079 0.000 0.314 24 A C 0.367 177.781 177.584 -0.282 0.000 1.164 24 A CA 0.143 51.994 52.037 -0.309 0.000 0.822 24 A CB 0.426 19.049 19.000 -0.628 0.000 1.130 24 A HN 1.905 nan 8.150 nan 0.000 0.496 25 S N 0.108 115.763 115.700 -0.076 0.000 2.556 25 S HA 0.706 5.224 4.470 0.079 0.000 0.271 25 S C 0.369 175.036 174.600 0.111 0.000 1.135 25 S CA 0.009 58.178 58.200 -0.053 0.000 0.858 25 S CB 1.259 64.440 63.200 -0.031 0.000 1.114 25 S HN 2.589 nan 8.310 nan 0.000 0.468 26 G N 0.443 109.289 108.800 0.077 0.000 2.157 26 G HA2 -0.099 3.908 3.960 0.079 0.000 0.248 26 G HA3 -0.099 3.908 3.960 0.079 0.000 0.248 26 G C -0.263 174.812 174.900 0.291 0.000 0.979 26 G CA 0.612 45.807 45.100 0.159 0.000 0.650 26 G HN 1.966 nan 8.290 nan 0.000 0.529 27 F N -2.209 117.757 119.950 0.027 0.000 2.686 27 F HA 0.734 5.307 4.527 0.078 0.000 0.311 27 F C -0.113 175.768 175.800 0.136 0.000 1.128 27 F CA -1.120 56.920 58.000 0.068 0.000 0.946 27 F CB 0.518 39.524 39.000 0.010 0.000 1.336 27 F HN -0.005 nan 8.300 nan 0.000 0.457 28 T N 3.352 118.070 114.554 0.274 0.000 3.185 28 T HA 0.076 4.473 4.350 0.079 0.000 0.287 28 T C 0.845 175.676 174.700 0.219 0.000 1.051 28 T CA -0.001 62.195 62.100 0.161 0.000 1.051 28 T CB -0.699 68.268 68.868 0.165 0.000 1.034 28 T HN 0.581 nan 8.240 nan 0.000 0.685 29 F N 3.492 123.249 119.950 -0.323 0.000 2.111 29 F HA -0.280 4.293 4.527 0.077 0.000 0.300 29 F C 2.448 178.278 175.800 0.051 0.000 1.088 29 F CA 2.216 60.041 58.000 -0.292 0.000 1.243 29 F CB -0.504 38.248 39.000 -0.413 0.000 0.996 29 F HN 0.560 nan 8.300 nan 0.000 0.483 30 S N -0.440 115.253 115.700 -0.011 0.000 2.447 30 S HA -0.147 4.370 4.470 0.079 0.000 0.233 30 S C 1.541 176.066 174.600 -0.125 0.000 1.006 30 S CA 1.012 59.144 58.200 -0.113 0.000 0.957 30 S CB -0.694 62.487 63.200 -0.031 0.000 0.773 30 S HN 0.452 nan 8.310 nan 0.000 0.507 31 N N 0.667 119.316 118.700 -0.086 0.000 2.550 31 N HA 0.112 4.899 4.740 0.079 0.000 0.186 31 N C -0.861 174.362 175.510 -0.478 0.000 1.110 31 N CA 0.539 53.417 53.050 -0.286 0.000 0.912 31 N CB -0.230 38.025 38.487 -0.387 0.000 0.968 31 N HN 0.554 nan 8.380 nan 0.000 0.448 32 Y N -0.024 120.208 120.300 -0.114 0.000 2.409 32 Y HA 0.446 5.042 4.550 0.078 0.000 0.343 32 Y C 0.491 176.262 175.900 -0.214 0.000 0.973 32 Y CA -0.880 57.161 58.100 -0.099 0.000 1.064 32 Y CB 1.636 40.124 38.460 0.045 0.000 1.207 32 Y HN -0.219 nan 8.280 nan 0.000 0.452 33 I N 5.011 125.567 120.570 -0.023 0.000 2.496 33 I HA 0.114 4.331 4.170 0.079 0.000 0.285 33 I C -0.241 175.753 176.117 -0.205 0.000 1.080 33 I CA 0.162 61.360 61.300 -0.171 0.000 1.404 33 I CB 0.468 38.373 38.000 -0.158 0.000 1.403 33 I HN 0.469 nan 8.210 nan 0.000 0.539 34 M N 5.571 124.935 119.600 -0.392 0.000 2.662 34 M HA 0.416 4.943 4.480 0.079 0.000 0.310 34 M C -1.272 174.657 176.300 -0.618 0.000 1.204 34 M CA -0.523 54.562 55.300 -0.358 0.000 0.891 34 M CB 1.944 34.395 32.600 -0.248 0.000 1.732 34 M HN 0.444 nan 8.290 nan 0.000 0.467 35 W N 0.151 121.176 121.300 -0.457 0.000 2.915 35 W HA 0.528 5.228 4.660 0.067 0.000 0.337 35 W C -1.585 174.641 176.519 -0.489 0.000 1.102 35 W CA -0.095 56.984 57.345 -0.443 0.000 1.224 35 W CB 1.313 30.264 29.460 -0.849 0.000 1.416 35 W HN 0.539 nan 8.180 nan 0.000 0.503 36 W N 2.340 123.769 121.300 0.214 0.000 2.573 36 W HA 0.718 5.417 4.660 0.066 0.000 0.326 36 W C -0.881 175.824 176.519 0.309 0.000 1.049 36 W CA -0.867 56.621 57.345 0.239 0.000 1.220 36 W CB 1.540 31.140 29.460 0.234 0.000 1.373 36 W HN -0.148 nan 8.180 nan 0.000 0.507 37 V N 3.493 123.759 119.914 0.587 0.000 2.808 37 V HA 0.580 4.747 4.120 0.079 0.000 0.308 37 V C -0.405 175.976 176.094 0.479 0.000 1.099 37 V CA -1.345 61.267 62.300 0.521 0.000 0.920 37 V CB 1.912 34.056 31.823 0.535 0.000 1.014 37 V HN 0.610 nan 8.190 nan 0.000 0.425 38 R N 2.882 123.543 120.500 0.269 0.000 2.854 38 R HA 0.828 5.216 4.340 0.079 0.000 0.271 38 R C -1.055 175.296 176.300 0.085 0.000 0.996 38 R CA -0.905 55.178 56.100 -0.029 0.000 0.961 38 R CB 2.374 32.336 30.300 -0.563 0.000 1.182 38 R HN 0.653 nan 8.270 nan 0.000 0.479 39 Q N 1.981 121.800 119.800 0.033 0.000 2.397 39 Q HA 0.448 4.835 4.340 0.079 0.000 0.260 39 Q C -1.346 174.666 176.000 0.020 0.000 1.002 39 Q CA -0.500 55.357 55.803 0.090 0.000 0.716 39 Q CB 1.958 30.825 28.738 0.214 0.000 1.258 39 Q HN 0.826 nan 8.270 nan 0.000 0.477 40 A N 4.713 127.544 122.820 0.018 0.000 2.407 40 A HA 0.501 4.868 4.320 0.079 0.000 0.248 40 A C -2.256 175.355 177.584 0.046 0.000 1.082 40 A CA -1.194 50.860 52.037 0.029 0.000 0.785 40 A CB -0.142 18.882 19.000 0.041 0.000 1.020 40 A HN 0.602 nan 8.150 nan 0.000 0.489 41 P HA 0.119 nan 4.420 nan 0.000 0.258 41 P C 0.906 178.238 177.300 0.054 0.000 1.172 41 P CA 2.007 65.140 63.100 0.056 0.000 0.762 41 P CB 0.143 31.883 31.700 0.066 0.000 0.764 42 G N 2.019 110.849 108.800 0.050 0.000 2.341 42 G HA2 -0.297 3.710 3.960 0.079 0.000 0.292 42 G HA3 -0.297 3.710 3.960 0.079 0.000 0.292 42 G C 0.061 174.986 174.900 0.041 0.000 1.021 42 G CA 0.329 45.456 45.100 0.044 0.000 0.905 42 G HN 0.557 nan 8.290 nan 0.000 0.508 43 K N -1.190 119.236 120.400 0.044 0.000 2.409 43 K HA 0.673 5.040 4.320 0.079 0.000 0.252 43 K C 0.911 177.539 176.600 0.046 0.000 1.036 43 K CA -0.416 55.898 56.287 0.045 0.000 0.871 43 K CB 1.460 33.989 32.500 0.050 0.000 1.374 43 K HN 0.266 nan 8.250 nan 0.000 0.459 44 G N 0.480 109.309 108.800 0.049 0.000 2.562 44 G HA2 0.351 4.358 3.960 0.079 0.000 0.275 44 G HA3 0.351 4.358 3.960 0.079 0.000 0.275 44 G C -0.436 174.510 174.900 0.077 0.000 1.196 44 G CA -0.682 44.447 45.100 0.049 0.000 0.908 44 G HN 0.383 nan 8.290 nan 0.000 0.524 45 L N 0.450 121.723 121.223 0.083 0.000 2.485 45 L HA 0.279 4.667 4.340 0.079 0.000 0.275 45 L C 0.682 177.662 176.870 0.184 0.000 1.207 45 L CA 0.338 55.267 54.840 0.149 0.000 0.855 45 L CB 0.630 42.777 42.059 0.146 0.000 1.114 45 L HN 0.764 nan 8.230 nan 0.000 0.485 46 E N 2.864 123.205 120.200 0.235 0.000 2.290 46 E HA 0.130 4.527 4.350 0.079 0.000 0.274 46 E C -1.290 175.539 176.600 0.382 0.000 0.889 46 E CA -1.009 55.556 56.400 0.275 0.000 0.760 46 E CB 0.887 30.706 29.700 0.198 0.000 1.206 46 E HN 0.460 nan 8.360 nan 0.000 0.419 47 W N 4.774 126.233 121.300 0.266 0.000 2.391 47 W HA 0.026 4.726 4.660 0.067 0.000 0.339 47 W C -0.412 176.296 176.519 0.316 0.000 1.252 47 W CA 0.344 57.888 57.345 0.333 0.000 1.304 47 W CB 0.740 30.407 29.460 0.345 0.000 1.179 47 W HN 0.472 nan 8.180 nan 0.000 0.567 48 V N 3.771 123.632 119.914 -0.088 0.000 2.743 48 V HA 0.174 4.341 4.120 0.079 0.000 0.237 48 V C 0.491 176.246 176.094 -0.565 0.000 1.113 48 V CA 1.105 63.288 62.300 -0.194 0.000 1.141 48 V CB 0.104 32.111 31.823 0.306 0.000 0.873 48 V HN 0.586 nan 8.190 nan 0.000 0.486 49 S N -1.497 114.058 115.700 -0.243 0.000 2.552 49 S HA 0.667 5.184 4.470 0.079 0.000 0.272 49 S C -1.995 172.743 174.600 0.230 0.000 1.150 49 S CA -0.255 57.915 58.200 -0.050 0.000 0.849 49 S CB 2.006 65.296 63.200 0.150 0.000 1.113 49 S HN 0.112 nan 8.310 nan 0.000 0.458 50 V N 4.708 124.627 119.914 0.009 0.000 2.888 50 V HA 0.788 4.956 4.120 0.079 0.000 0.309 50 V C -1.265 174.604 176.094 -0.374 0.000 1.114 50 V CA -0.579 61.479 62.300 -0.404 0.000 0.940 50 V CB 1.737 32.960 31.823 -1.000 0.000 1.021 50 V HN 0.905 nan 8.190 nan 0.000 0.426 51 I N 4.668 124.998 120.570 -0.400 0.000 2.730 51 I HA 0.662 4.880 4.170 0.079 0.000 0.298 51 I C 0.433 176.382 176.117 -0.281 0.000 1.089 51 I CA -0.237 60.908 61.300 -0.258 0.000 1.041 51 I CB 2.586 40.507 38.000 -0.132 0.000 1.235 51 I HN 0.866 nan 8.210 nan 0.000 0.423 52 S N 3.486 119.065 115.700 -0.200 0.000 2.617 52 S HA 0.123 4.640 4.470 0.079 0.000 0.259 52 S C 1.235 175.724 174.600 -0.186 0.000 1.301 52 S CA -0.007 58.081 58.200 -0.186 0.000 0.984 52 S CB 1.194 64.315 63.200 -0.132 0.000 0.954 52 S HN 0.776 nan 8.310 nan 0.000 0.572 53 S N 0.744 116.337 115.700 -0.179 0.000 2.368 53 S HA -0.158 4.359 4.470 0.079 0.000 0.224 53 S C 2.067 176.565 174.600 -0.170 0.000 1.029 53 S CA 1.073 59.154 58.200 -0.199 0.000 0.988 53 S CB -1.387 61.700 63.200 -0.189 0.000 0.838 53 S HN 1.031 nan 8.310 nan 0.000 0.462 54 S N 1.325 116.955 115.700 -0.116 0.000 2.383 54 S HA 0.276 4.793 4.470 0.079 0.000 0.227 54 S C 1.885 176.453 174.600 -0.053 0.000 1.026 54 S CA 1.256 59.412 58.200 -0.074 0.000 0.981 54 S CB -0.985 62.183 63.200 -0.053 0.000 0.818 54 S HN 1.562 nan 8.310 nan 0.000 0.472 55 G N -0.081 108.681 108.800 -0.062 0.000 2.231 55 G HA2 -0.128 3.880 3.960 0.079 0.000 0.206 55 G HA3 -0.128 3.880 3.960 0.079 0.000 0.206 55 G C 0.918 175.810 174.900 -0.013 0.000 0.996 55 G CA 0.046 45.128 45.100 -0.029 0.000 0.645 55 G HN 1.095 nan 8.290 nan 0.000 0.498 56 G N 0.038 108.826 108.800 -0.020 0.000 2.776 56 G HA2 0.392 4.399 3.960 0.079 0.000 0.209 56 G HA3 0.392 4.399 3.960 0.079 0.000 0.209 56 G C 0.570 175.466 174.900 -0.006 0.000 1.145 56 G CA 1.019 46.115 45.100 -0.006 0.000 0.791 56 G HN 0.500 nan 8.290 nan 0.000 0.530 57 M N 0.188 119.773 119.600 -0.026 0.000 2.501 57 M HA 0.486 5.013 4.480 0.079 0.000 0.293 57 M C -0.729 175.536 176.300 -0.058 0.000 1.192 57 M CA -0.596 54.689 55.300 -0.026 0.000 0.886 57 M CB 2.890 35.469 32.600 -0.036 0.000 1.710 57 M HN 0.043 nan 8.290 nan 0.000 0.457 58 T N -0.608 113.913 114.554 -0.055 0.000 2.821 58 T HA 0.829 5.226 4.350 0.079 0.000 0.306 58 T C -1.219 173.377 174.700 -0.173 0.000 1.313 58 T CA -0.990 61.018 62.100 -0.153 0.000 1.012 58 T CB 2.852 71.634 68.868 -0.143 0.000 1.298 58 T HN 0.865 nan 8.240 nan 0.000 0.502 59 R N 0.317 120.603 120.500 -0.357 0.000 2.643 59 R HA 0.627 5.014 4.340 0.079 0.000 0.269 59 R C -2.128 173.977 176.300 -0.325 0.000 1.037 59 R CA -0.795 55.234 56.100 -0.120 0.000 0.894 59 R CB 1.732 32.095 30.300 0.105 0.000 1.238 59 R HN 0.781 nan 8.270 nan 0.000 0.459 60 Y N 0.849 121.256 120.300 0.178 0.000 2.492 60 Y HA 0.558 5.150 4.550 0.069 0.000 0.346 60 Y C 0.165 175.818 175.900 -0.411 0.000 0.997 60 Y CA -0.848 57.143 58.100 -0.182 0.000 1.025 60 Y CB 2.280 40.674 38.460 -0.111 0.000 1.263 60 Y HN 0.761 nan 8.280 nan 0.000 0.454 61 A N 1.742 123.990 122.820 -0.953 0.000 2.531 61 A HA 0.040 4.407 4.320 0.079 0.000 0.236 61 A C 0.862 178.360 177.584 -0.143 0.000 1.062 61 A CA -0.022 51.676 52.037 -0.565 0.000 0.760 61 A CB 0.127 18.791 19.000 -0.562 0.000 0.995 61 A HN 0.899 nan 8.150 nan 0.000 0.501 62 D N 1.467 121.869 120.400 0.004 0.000 2.133 62 D HA -0.188 4.500 4.640 0.079 0.000 0.195 62 D C 2.342 178.606 176.300 -0.060 0.000 0.997 62 D CA 2.153 56.159 54.000 0.009 0.000 0.840 62 D CB -0.403 40.428 40.800 0.051 0.000 0.947 62 D HN 0.746 nan 8.370 nan 0.000 0.452 63 S N 0.138 115.793 115.700 -0.075 0.000 2.465 63 S HA -0.145 4.372 4.470 0.079 0.000 0.241 63 S C 1.857 176.320 174.600 -0.229 0.000 1.000 63 S CA 1.423 59.556 58.200 -0.112 0.000 0.964 63 S CB -0.325 62.827 63.200 -0.079 0.000 0.763 63 S HN 0.253 nan 8.310 nan 0.000 0.512 64 V N -3.223 116.506 119.914 -0.309 0.000 3.477 64 V HA 0.451 4.619 4.120 0.079 0.000 0.297 64 V C 0.195 176.030 176.094 -0.432 0.000 1.433 64 V CA -0.742 61.218 62.300 -0.567 0.000 1.052 64 V CB -0.523 30.747 31.823 -0.921 0.000 0.895 64 V HN 0.169 nan 8.190 nan 0.000 0.438 65 K N 1.677 121.920 120.400 -0.261 0.000 2.412 65 K HA 0.470 4.837 4.320 0.079 0.000 0.281 65 K C 1.281 177.744 176.600 -0.228 0.000 1.027 65 K CA 0.922 57.061 56.287 -0.246 0.000 0.989 65 K CB 0.711 33.153 32.500 -0.098 0.000 0.935 65 K HN 0.658 nan 8.250 nan 0.000 0.475 66 G N 2.690 111.328 108.800 -0.269 0.000 2.217 66 G HA2 -0.300 3.707 3.960 0.079 0.000 0.246 66 G HA3 -0.300 3.707 3.960 0.079 0.000 0.246 66 G C 0.906 175.720 174.900 -0.143 0.000 0.990 66 G CA 0.188 45.185 45.100 -0.172 0.000 0.627 66 G HN 0.669 nan 8.290 nan 0.000 0.522 67 R N -1.381 119.022 120.500 -0.161 0.000 2.225 67 R HA 0.383 4.771 4.340 0.079 0.000 0.194 67 R C 0.172 176.597 176.300 0.208 0.000 0.949 67 R CA 0.263 56.353 56.100 -0.017 0.000 1.088 67 R CB 0.389 30.656 30.300 -0.054 0.000 1.106 67 R HN 0.254 nan 8.270 nan 0.000 0.566 68 F N 0.796 120.599 119.950 -0.246 0.000 2.470 68 F HA 0.438 5.016 4.527 0.084 0.000 0.329 68 F C 0.148 175.796 175.800 -0.253 0.000 1.072 68 F CA -1.192 56.686 58.000 -0.203 0.000 0.989 68 F CB 1.926 40.854 39.000 -0.121 0.000 1.193 68 F HN -0.300 nan 8.300 nan 0.000 0.481 69 T N 3.554 118.162 114.554 0.090 0.000 2.937 69 T HA 0.455 4.852 4.350 0.079 0.000 0.297 69 T C -0.487 174.349 174.700 0.227 0.000 0.991 69 T CA -0.384 61.816 62.100 0.165 0.000 0.990 69 T CB 1.609 70.513 68.868 0.061 0.000 0.991 69 T HN 0.491 nan 8.240 nan 0.000 0.440 70 I N 3.489 124.296 120.570 0.395 0.000 2.499 70 I HA 0.674 4.891 4.170 0.079 0.000 0.296 70 I C 0.035 176.310 176.117 0.263 0.000 0.992 70 I CA 0.251 61.740 61.300 0.314 0.000 1.297 70 I CB 0.744 38.925 38.000 0.302 0.000 1.410 70 I HN 0.872 nan 8.210 nan 0.000 0.507 71 S N 6.641 122.525 115.700 0.306 0.000 2.636 71 S HA 0.695 5.212 4.470 0.079 0.000 0.268 71 S C -1.105 173.709 174.600 0.357 0.000 1.159 71 S CA -1.107 57.258 58.200 0.274 0.000 0.815 71 S CB 1.970 65.311 63.200 0.235 0.000 1.130 71 S HN 0.903 nan 8.310 nan 0.000 0.471 72 R N -0.040 120.644 120.500 0.308 0.000 2.739 72 R HA 0.718 5.106 4.340 0.079 0.000 0.271 72 R C -2.329 174.162 176.300 0.318 0.000 1.010 72 R CA -0.719 55.568 56.100 0.312 0.000 0.897 72 R CB 1.518 31.946 30.300 0.214 0.000 1.236 72 R HN 0.577 nan 8.270 nan 0.000 0.466 73 D N 0.751 121.351 120.400 0.334 0.000 2.440 73 D HA 0.260 4.948 4.640 0.079 0.000 0.252 73 D C -0.359 176.078 176.300 0.229 0.000 1.180 73 D CA -0.513 53.643 54.000 0.261 0.000 0.894 73 D CB 1.205 42.189 40.800 0.307 0.000 1.111 73 D HN 0.701 nan 8.370 nan 0.000 0.544 74 N N 0.769 119.593 118.700 0.206 0.000 2.396 74 N HA -0.139 4.648 4.740 0.079 0.000 0.180 74 N C 1.707 177.298 175.510 0.134 0.000 1.028 74 N CA 0.705 53.900 53.050 0.242 0.000 0.893 74 N CB 0.362 38.934 38.487 0.142 0.000 0.967 74 N HN 0.364 nan 8.380 nan 0.000 0.440 75 S N 1.061 116.812 115.700 0.084 0.000 2.406 75 S HA -0.027 4.490 4.470 0.079 0.000 0.228 75 S C 1.489 176.094 174.600 0.009 0.000 1.020 75 S CA 0.728 58.952 58.200 0.041 0.000 0.965 75 S CB 0.016 63.239 63.200 0.037 0.000 0.798 75 S HN 0.217 nan 8.310 nan 0.000 0.488 76 K N 0.619 121.020 120.400 0.002 0.000 2.358 76 K HA 0.256 4.624 4.320 0.079 0.000 0.197 76 K C -0.341 176.152 176.600 -0.179 0.000 1.025 76 K CA 0.025 56.280 56.287 -0.053 0.000 1.104 76 K CB -0.036 32.462 32.500 -0.005 0.000 0.855 76 K HN 0.249 nan 8.250 nan 0.000 0.531 77 N N 1.372 119.929 118.700 -0.239 0.000 2.758 77 N HA -0.117 4.670 4.740 0.079 0.000 0.248 77 N C -1.487 173.335 175.510 -1.146 0.000 1.076 77 N CA 1.099 53.748 53.050 -0.668 0.000 0.696 77 N CB -1.108 37.080 38.487 -0.498 0.000 0.979 77 N HN 0.114 nan 8.380 nan 0.000 0.550 78 T N -0.004 114.058 114.554 -0.819 0.000 2.893 78 T HA 0.645 5.042 4.350 0.079 0.000 0.293 78 T C -0.613 173.836 174.700 -0.418 0.000 1.027 78 T CA -0.612 61.098 62.100 -0.649 0.000 0.988 78 T CB 2.311 70.886 68.868 -0.488 0.000 1.043 78 T HN 0.184 nan 8.240 nan 0.000 0.461 79 L N 2.878 123.887 121.223 -0.357 0.000 2.346 79 L HA 0.756 5.144 4.340 0.079 0.000 0.274 79 L C -1.848 174.918 176.870 -0.172 0.000 1.007 79 L CA -0.515 54.274 54.840 -0.084 0.000 0.818 79 L CB 0.970 43.086 42.059 0.095 0.000 1.284 79 L HN 0.634 nan 8.230 nan 0.000 0.424 80 Y N 4.371 124.915 120.300 0.406 0.000 2.536 80 Y HA 0.705 5.301 4.550 0.077 0.000 0.347 80 Y C -0.926 175.125 175.900 0.252 0.000 1.000 80 Y CA -0.895 57.383 58.100 0.298 0.000 1.051 80 Y CB 1.971 40.501 38.460 0.116 0.000 1.259 80 Y HN 0.493 nan 8.280 nan 0.000 0.468 81 L N 2.738 123.925 121.223 -0.061 0.000 2.404 81 L HA 0.507 4.894 4.340 0.079 0.000 0.272 81 L C -1.100 175.525 176.870 -0.408 0.000 0.980 81 L CA -0.740 53.804 54.840 -0.494 0.000 0.836 81 L CB 1.627 42.809 42.059 -1.461 0.000 1.238 81 L HN 0.680 nan 8.230 nan 0.000 0.408 82 Q N 5.136 124.779 119.800 -0.261 0.000 2.331 82 Q HA 0.576 4.963 4.340 0.079 0.000 0.257 82 Q C -1.393 174.357 176.000 -0.417 0.000 0.957 82 Q CA 0.113 55.751 55.803 -0.275 0.000 0.923 82 Q CB 1.020 29.672 28.738 -0.142 0.000 1.212 82 Q HN 0.661 nan 8.270 nan 0.000 0.443 83 M N 3.938 123.179 119.600 -0.599 0.000 2.066 83 M HA 0.434 4.961 4.480 0.079 0.000 0.340 83 M C -0.697 175.410 176.300 -0.321 0.000 1.053 83 M CA -0.209 54.565 55.300 -0.877 0.000 0.983 83 M CB 1.063 32.933 32.600 -1.216 0.000 1.520 83 M HN 0.551 nan 8.290 nan 0.000 0.428 84 N N -0.068 118.597 118.700 -0.059 0.000 2.545 84 N HA 0.456 5.243 4.740 0.079 0.000 0.289 84 N C -0.421 175.135 175.510 0.077 0.000 1.279 84 N CA -0.964 52.081 53.050 -0.008 0.000 0.824 84 N CB 1.629 40.105 38.487 -0.018 0.000 1.395 84 N HN 0.632 nan 8.380 nan 0.000 0.526 85 S N 0.098 115.818 115.700 0.033 0.000 3.491 85 S HA -0.184 4.333 4.470 0.079 0.000 0.371 85 S C 0.002 174.644 174.600 0.069 0.000 0.980 85 S CA 0.162 58.384 58.200 0.036 0.000 1.204 85 S CB -1.605 61.608 63.200 0.021 0.000 0.915 85 S HN 0.361 nan 8.310 nan 0.000 0.482 86 L N 1.075 122.340 121.223 0.071 0.000 2.540 86 L HA 0.135 4.522 4.340 0.079 0.000 0.276 86 L C 1.120 178.036 176.870 0.077 0.000 1.212 86 L CA 0.671 55.570 54.840 0.098 0.000 0.893 86 L CB 0.248 42.330 42.059 0.040 0.000 1.138 86 L HN 0.338 nan 8.230 nan 0.000 0.491 87 R N 2.069 122.624 120.500 0.092 0.000 2.787 87 R HA 0.489 4.877 4.340 0.079 0.000 0.271 87 R C 0.849 177.200 176.300 0.084 0.000 0.993 87 R CA -0.341 55.801 56.100 0.069 0.000 0.993 87 R CB 1.253 31.583 30.300 0.050 0.000 1.155 87 R HN 0.709 nan 8.270 nan 0.000 0.486 88 A N 1.513 124.377 122.820 0.073 0.000 1.940 88 A HA -0.207 4.160 4.320 0.079 0.000 0.219 88 A C 1.344 178.983 177.584 0.093 0.000 1.176 88 A CA 1.676 53.763 52.037 0.084 0.000 0.631 88 A CB -0.421 18.623 19.000 0.074 0.000 0.814 88 A HN 0.816 nan 8.150 nan 0.000 0.446 89 E N 0.686 120.935 120.200 0.081 0.000 2.515 89 E HA -0.079 4.318 4.350 0.079 0.000 0.201 89 E C 0.641 177.307 176.600 0.111 0.000 1.071 89 E CA 0.931 57.380 56.400 0.081 0.000 0.880 89 E CB -0.122 29.612 29.700 0.057 0.000 0.828 89 E HN 0.567 nan 8.360 nan 0.000 0.540 90 D N 0.171 120.663 120.400 0.154 0.000 2.354 90 D HA -0.009 4.679 4.640 0.079 0.000 0.209 90 D C -0.021 176.466 176.300 0.312 0.000 1.015 90 D CA 0.354 54.514 54.000 0.266 0.000 0.867 90 D CB 0.091 41.083 40.800 0.321 0.000 0.933 90 D HN 0.038 nan 8.370 nan 0.000 0.520 91 T N 1.666 116.340 114.554 0.201 0.000 2.831 91 T HA 0.375 4.772 4.350 0.079 0.000 0.291 91 T C 0.249 175.041 174.700 0.153 0.000 0.981 91 T CA 0.199 62.405 62.100 0.178 0.000 1.174 91 T CB 0.625 69.567 68.868 0.123 0.000 0.929 91 T HN 0.176 nan 8.240 nan 0.000 0.532 92 A N 3.136 126.055 122.820 0.165 0.000 2.489 92 A HA 0.553 4.920 4.320 0.079 0.000 0.293 92 A C -1.000 176.590 177.584 0.010 0.000 1.004 92 A CA -0.889 51.154 52.037 0.010 0.000 0.626 92 A CB 0.657 19.542 19.000 -0.191 0.000 1.345 92 A HN 0.562 nan 8.150 nan 0.000 0.447 93 V N 0.946 120.812 119.914 -0.080 0.000 2.530 93 V HA 0.389 4.556 4.120 0.079 0.000 0.282 93 V C -0.932 174.987 176.094 -0.292 0.000 1.048 93 V CA 0.215 62.437 62.300 -0.130 0.000 0.997 93 V CB 0.376 32.099 31.823 -0.167 0.000 0.987 93 V HN 0.638 nan 8.190 nan 0.000 0.477 94 Y N 4.231 124.457 120.300 -0.122 0.000 2.331 94 Y HA 0.567 5.177 4.550 0.100 0.000 0.338 94 Y C -0.321 175.608 175.900 0.050 0.000 0.976 94 Y CA -0.501 57.645 58.100 0.077 0.000 1.137 94 Y CB 1.271 39.781 38.460 0.083 0.000 1.172 94 Y HN 0.534 nan 8.280 nan 0.000 0.478 95 Y N 2.064 122.675 120.300 0.518 0.000 2.360 95 Y HA 0.488 5.076 4.550 0.064 0.000 0.337 95 Y C 0.373 176.450 175.900 0.296 0.000 1.039 95 Y CA -1.353 57.019 58.100 0.454 0.000 1.109 95 Y CB 1.050 39.864 38.460 0.590 0.000 1.201 95 Y HN 0.671 nan 8.280 nan 0.000 0.458 96 c N 0.860 119.491 118.600 0.052 0.000 2.398 96 c HA 0.997 5.615 4.570 0.079 0.000 0.364 96 c C 0.096 173.991 174.090 -0.326 0.000 1.219 96 c CA -0.758 55.254 56.329 -0.529 0.000 2.312 96 c CB 0.104 42.040 42.510 -0.958 0.000 2.428 96 c HN 1.010 nan 8.230 nan 0.000 0.564 97 A N 2.165 124.692 122.820 -0.490 0.000 2.574 97 A HA 0.797 5.164 4.320 0.079 0.000 0.297 97 A C -0.727 176.633 177.584 -0.374 0.000 1.062 97 A CA -0.651 50.988 52.037 -0.663 0.000 0.686 97 A CB 1.132 19.282 19.000 -1.418 0.000 1.285 97 A HN 1.057 nan 8.150 nan 0.000 0.403 98 R N 1.098 121.416 120.500 -0.303 0.000 2.486 98 R HA 0.321 4.709 4.340 0.079 0.000 0.286 98 R C -1.050 175.258 176.300 0.012 0.000 0.999 98 R CA -0.544 55.472 56.100 -0.140 0.000 0.993 98 R CB 0.912 30.994 30.300 -0.364 0.000 1.084 98 R HN 0.817 nan 8.270 nan 0.000 0.487 99 D N 1.810 122.352 120.400 0.237 0.000 2.348 99 D HA -0.032 4.656 4.640 0.079 0.000 0.253 99 D C 0.306 176.767 176.300 0.267 0.000 1.161 99 D CA 0.118 54.337 54.000 0.365 0.000 0.876 99 D CB 1.135 42.216 40.800 0.470 0.000 1.160 99 D HN 0.503 nan 8.370 nan 0.000 0.459 100 N N 2.079 120.901 118.700 0.203 0.000 2.463 100 N HA 0.030 4.817 4.740 0.079 0.000 0.181 100 N C 0.401 175.995 175.510 0.139 0.000 1.078 100 N CA 0.176 53.308 53.050 0.138 0.000 0.902 100 N CB 0.437 38.969 38.487 0.075 0.000 0.970 100 N HN 0.471 nan 8.380 nan 0.000 0.451 101 G N -1.562 107.331 108.800 0.154 0.000 3.243 101 G HA2 0.266 4.273 3.960 0.079 0.000 0.248 101 G HA3 0.266 4.273 3.960 0.079 0.000 0.248 101 G C -0.580 174.340 174.900 0.034 0.000 1.267 101 G CA -0.282 44.883 45.100 0.109 0.000 0.906 101 G HN 0.110 nan 8.290 nan 0.000 0.592 102 D N -1.305 119.067 120.400 -0.046 0.000 2.500 102 D HA 0.152 4.839 4.640 0.079 0.000 0.218 102 D C -0.110 175.747 176.300 -0.738 0.000 1.140 102 D CA 0.292 54.060 54.000 -0.387 0.000 0.830 102 D CB 0.947 41.436 40.800 -0.519 0.000 1.055 102 D HN 0.294 nan 8.370 nan 0.000 0.512 103 Y N 0.087 120.413 120.300 0.043 0.000 2.707 103 Y HA 0.247 4.843 4.550 0.077 0.000 0.249 103 Y C 0.118 176.058 175.900 0.067 0.000 1.166 103 Y CA -0.541 57.580 58.100 0.036 0.000 1.184 103 Y CB 0.807 39.281 38.460 0.024 0.000 1.240 103 Y HN -0.347 nan 8.280 nan 0.000 0.547 104 V N 0.460 120.468 119.914 0.157 0.000 5.357 104 V HA -0.113 4.054 4.120 0.079 0.000 0.346 104 V C 1.001 177.336 176.094 0.401 0.000 0.613 104 V CA 0.740 63.186 62.300 0.243 0.000 1.319 104 V CB -1.708 30.183 31.823 0.115 0.000 1.571 104 V HN 0.817 nan 8.190 nan 0.000 0.485 105 G N 1.573 110.651 108.800 0.464 0.000 2.159 105 G HA2 -0.207 3.801 3.960 0.079 0.000 0.227 105 G HA3 -0.207 3.801 3.960 0.079 0.000 0.227 105 G C 0.637 175.602 174.900 0.108 0.000 0.986 105 G CA 0.804 46.133 45.100 0.380 0.000 0.651 105 G HN 1.398 nan 8.290 nan 0.000 0.523 106 E N 0.791 121.073 120.200 0.136 0.000 2.358 106 E HA 0.009 4.406 4.350 0.079 0.000 0.195 106 E C 1.346 177.956 176.600 0.016 0.000 1.010 106 E CA 0.977 57.420 56.400 0.072 0.000 0.856 106 E CB -0.130 29.651 29.700 0.134 0.000 0.795 106 E HN 0.515 nan 8.360 nan 0.000 0.504 107 K N 0.750 121.161 120.400 0.017 0.000 2.646 107 K HA 0.322 4.689 4.320 0.079 0.000 0.206 107 K C 0.239 176.784 176.600 -0.091 0.000 1.069 107 K CA 0.218 56.493 56.287 -0.021 0.000 1.067 107 K CB 1.195 33.714 32.500 0.031 0.000 0.807 107 K HN 0.242 nan 8.250 nan 0.000 0.482 108 G N 1.512 110.172 108.800 -0.234 0.000 2.693 108 G HA2 -0.268 3.739 3.960 0.079 0.000 0.226 108 G HA3 -0.268 3.739 3.960 0.079 0.000 0.226 108 G C -0.923 173.802 174.900 -0.293 0.000 1.354 108 G CA -0.778 44.021 45.100 -0.502 0.000 0.873 108 G HN 0.128 nan 8.290 nan 0.000 0.562 109 F N 1.418 121.258 119.950 -0.183 0.000 2.460 109 F HA 0.450 5.017 4.527 0.065 0.000 0.341 109 F C 1.015 176.788 175.800 -0.045 0.000 1.130 109 F CA -1.076 56.751 58.000 -0.288 0.000 0.962 109 F CB 1.657 40.234 39.000 -0.705 0.000 1.171 109 F HN 0.554 nan 8.300 nan 0.000 0.436 110 D N 1.637 122.085 120.400 0.080 0.000 2.201 110 D HA 0.028 4.715 4.640 0.079 0.000 0.209 110 D C 0.434 176.812 176.300 0.130 0.000 0.961 110 D CA 1.094 55.147 54.000 0.089 0.000 0.861 110 D CB 0.487 41.288 40.800 0.001 0.000 0.997 110 D HN 0.378 nan 8.370 nan 0.000 0.486 111 I N 0.140 120.690 120.570 -0.034 0.000 2.378 111 I HA 0.285 4.502 4.170 0.079 0.000 0.291 111 I C -1.076 175.011 176.117 -0.049 0.000 0.992 111 I CA -0.843 60.438 61.300 -0.032 0.000 1.154 111 I CB 1.436 39.280 38.000 -0.261 0.000 1.315 111 I HN -0.108 nan 8.210 nan 0.000 0.448 112 W N 3.966 125.241 121.300 -0.043 0.000 2.702 112 W HA 0.597 5.294 4.660 0.061 0.000 0.331 112 W C 0.663 177.217 176.519 0.058 0.000 1.049 112 W CA -0.414 56.938 57.345 0.012 0.000 1.230 112 W CB 1.556 31.007 29.460 -0.016 0.000 1.408 112 W HN 0.494 nan 8.180 nan 0.000 0.492 113 G N 2.064 111.037 108.800 0.289 0.000 2.732 113 G HA2 0.065 4.072 3.960 0.079 0.000 0.244 113 G HA3 0.065 4.072 3.960 0.079 0.000 0.244 113 G C 0.833 175.961 174.900 0.380 0.000 1.226 113 G CA -0.281 44.981 45.100 0.269 0.000 0.860 113 G HN 0.557 nan 8.290 nan 0.000 0.583 114 Q N 0.136 120.089 119.800 0.255 0.000 2.472 114 Q HA 0.210 4.597 4.340 0.079 0.000 0.208 114 Q C 0.858 177.003 176.000 0.241 0.000 0.958 114 Q CA 0.949 56.896 55.803 0.241 0.000 0.932 114 Q CB -0.577 28.241 28.738 0.133 0.000 1.007 114 Q HN 1.983 nan 8.270 nan 0.000 0.508 115 G N 0.057 108.938 108.800 0.135 0.000 2.785 115 G HA2 -0.118 3.889 3.960 0.079 0.000 0.686 115 G HA3 -0.118 3.889 3.960 0.079 0.000 0.686 115 G C -1.122 173.716 174.900 -0.104 0.000 1.155 115 G CA -0.153 44.757 45.100 -0.315 0.000 0.760 115 G HN 0.365 nan 8.290 nan 0.000 0.624 116 T N 2.693 117.201 114.554 -0.077 0.000 2.921 116 T HA 0.645 5.043 4.350 0.079 0.000 0.297 116 T C 0.570 175.284 174.700 0.023 0.000 1.013 116 T CA -0.477 61.624 62.100 0.001 0.000 0.990 116 T CB 0.764 69.659 68.868 0.046 0.000 1.023 116 T HN 0.650 nan 8.240 nan 0.000 0.447 117 M N 3.653 123.253 119.600 -0.000 0.000 2.235 117 M HA 0.488 5.015 4.480 0.079 0.000 0.351 117 M C -0.777 175.547 176.300 0.040 0.000 1.178 117 M CA -0.461 54.854 55.300 0.025 0.000 1.143 117 M CB 1.327 33.914 32.600 -0.021 0.000 1.530 117 M HN 0.264 nan 8.290 nan 0.000 0.461 118 V N 2.606 122.585 119.914 0.108 0.000 2.482 118 V HA 0.376 4.543 4.120 0.079 0.000 0.295 118 V C -0.599 175.539 176.094 0.073 0.000 1.026 118 V CA -0.613 61.721 62.300 0.056 0.000 0.856 118 V CB 2.115 33.938 31.823 0.001 0.000 1.001 118 V HN 0.874 nan 8.190 nan 0.000 0.424 119 T N 4.433 118.997 114.554 0.017 0.000 2.786 119 T HA 0.559 4.956 4.350 0.079 0.000 0.283 119 T C -0.378 174.356 174.700 0.056 0.000 0.992 119 T CA -0.461 61.657 62.100 0.031 0.000 0.954 119 T CB 1.589 70.432 68.868 -0.042 0.000 0.934 119 T HN 0.298 nan 8.240 nan 0.000 0.440 120 V N 3.117 123.084 119.914 0.088 0.000 2.347 120 V HA 0.790 4.957 4.120 0.079 0.000 0.280 120 V C 0.085 176.248 176.094 0.116 0.000 1.021 120 V CA -0.424 61.928 62.300 0.087 0.000 0.847 120 V CB 1.050 32.924 31.823 0.084 0.000 0.990 120 V HN 0.957 nan 8.190 nan 0.000 0.444 121 S N 2.748 118.524 115.700 0.127 0.000 2.558 121 S HA 0.321 4.838 4.470 0.079 0.000 0.277 121 S C 0.678 175.353 174.600 0.126 0.000 1.143 121 S CA -0.169 58.127 58.200 0.160 0.000 0.865 121 S CB 2.180 65.563 63.200 0.306 0.000 1.102 121 S HN 0.567 nan 8.310 nan 0.000 0.454 122 S N 1.741 117.492 115.700 0.085 0.000 2.481 122 S HA 0.222 4.739 4.470 0.079 0.000 0.231 122 S C 0.995 175.618 174.600 0.038 0.000 0.996 122 S CA 0.694 58.924 58.200 0.050 0.000 0.942 122 S CB -0.302 62.912 63.200 0.022 0.000 0.768 122 S HN 0.970 nan 8.310 nan 0.000 0.520 123 A N 1.888 124.725 122.820 0.030 0.000 2.407 123 A HA 0.505 4.872 4.320 0.079 0.000 0.248 123 A C 0.491 178.116 177.584 0.069 0.000 1.082 123 A CA -0.422 51.572 52.037 -0.072 0.000 0.785 123 A CB 0.241 18.975 19.000 -0.442 0.000 1.020 123 A HN 0.288 nan 8.150 nan 0.000 0.489 124 S N 0.667 116.387 115.700 0.032 0.000 2.592 124 S HA 0.427 4.944 4.470 0.079 0.000 0.271 124 S C 0.791 175.533 174.600 0.237 0.000 1.326 124 S CA 0.002 58.269 58.200 0.111 0.000 1.024 124 S CB 0.796 64.032 63.200 0.060 0.000 0.921 124 S HN 1.055 nan 8.310 nan 0.000 0.527 125 T N 0.006 114.715 114.554 0.258 0.000 2.926 125 T HA 0.313 4.710 4.350 0.079 0.000 0.307 125 T C -0.431 174.434 174.700 0.274 0.000 1.059 125 T CA -0.437 61.862 62.100 0.332 0.000 1.122 125 T CB 0.245 69.249 68.868 0.228 0.000 0.972 125 T HN 0.575 nan 8.240 nan 0.000 0.545 126 K N 1.626 122.228 120.400 0.337 0.000 2.565 126 K HA 0.480 4.847 4.320 0.079 0.000 0.249 126 K C 0.131 176.857 176.600 0.211 0.000 0.958 126 K CA -0.731 55.691 56.287 0.225 0.000 0.806 126 K CB 1.611 34.215 32.500 0.174 0.000 1.194 126 K HN 0.970 nan 8.250 nan 0.000 0.434 127 G N 3.968 112.865 108.800 0.162 0.000 2.503 127 G HA2 0.329 4.336 3.960 0.079 0.000 0.257 127 G HA3 0.329 4.336 3.960 0.079 0.000 0.257 127 G C -2.445 172.462 174.900 0.011 0.000 1.214 127 G CA -0.906 44.252 45.100 0.095 0.000 0.839 127 G HN 0.370 nan 8.290 nan 0.000 0.559 128 P HA 0.253 nan 4.420 nan 0.000 0.281 128 P C -0.410 176.826 177.300 -0.108 0.000 1.249 128 P CA -0.427 62.648 63.100 -0.043 0.000 0.810 128 P CB 1.472 33.084 31.700 -0.146 0.000 1.008 129 S N 0.639 116.247 115.700 -0.152 0.000 2.499 129 S HA 0.331 4.848 4.470 0.079 0.000 0.279 129 S C 0.036 174.246 174.600 -0.650 0.000 1.219 129 S CA -0.546 57.401 58.200 -0.422 0.000 1.062 129 S CB 0.442 63.373 63.200 -0.449 0.000 0.978 129 S HN 0.192 nan 8.310 nan 0.000 0.489 130 V N 5.001 124.518 119.914 -0.662 0.000 2.357 130 V HA 0.517 4.684 4.120 0.079 0.000 0.284 130 V C -1.034 174.763 176.094 -0.495 0.000 1.018 130 V CA -0.507 61.514 62.300 -0.465 0.000 0.841 130 V CB 0.328 32.003 31.823 -0.246 0.000 0.991 130 V HN 0.713 nan 8.190 nan 0.000 0.437 131 F N 6.035 126.008 119.950 0.039 0.000 2.520 131 F HA 0.618 5.193 4.527 0.079 0.000 0.322 131 F C -2.148 173.692 175.800 0.066 0.000 1.103 131 F CA -3.040 54.988 58.000 0.047 0.000 0.926 131 F CB 1.938 40.966 39.000 0.047 0.000 1.154 131 F HN 0.281 nan 8.300 nan 0.000 0.453 132 P HA 0.137 nan 4.420 nan 0.000 0.268 132 P C -0.723 176.690 177.300 0.189 0.000 1.205 132 P CA 0.015 63.238 63.100 0.206 0.000 0.771 132 P CB 1.104 32.903 31.700 0.166 0.000 0.858 133 L N 2.231 123.566 121.223 0.187 0.000 2.360 133 L HA 0.400 4.787 4.340 0.079 0.000 0.265 133 L C 0.799 177.730 176.870 0.102 0.000 1.066 133 L CA -0.810 54.111 54.840 0.135 0.000 0.929 133 L CB 0.593 42.736 42.059 0.141 0.000 1.306 133 L HN 0.371 nan 8.230 nan 0.000 0.434 134 A N 4.945 127.814 122.820 0.082 0.000 2.440 134 A HA 0.535 4.902 4.320 0.079 0.000 0.251 134 A C -2.119 175.483 177.584 0.030 0.000 1.089 134 A CA -0.917 51.158 52.037 0.063 0.000 0.779 134 A CB -0.264 18.772 19.000 0.060 0.000 1.022 134 A HN 0.355 nan 8.150 nan 0.000 0.492 135 P HA 0.300 nan 4.420 nan 0.000 0.275 135 P C -0.108 177.191 177.300 -0.003 0.000 1.228 135 P CA -0.005 63.084 63.100 -0.017 0.000 0.786 135 P CB 1.404 33.072 31.700 -0.054 0.000 0.927 136 S N 0.723 116.419 115.700 -0.007 0.000 3.359 136 S HA 0.547 5.065 4.470 0.079 0.000 0.323 136 S C 0.308 174.904 174.600 -0.006 0.000 1.143 136 S CA -0.437 57.762 58.200 -0.002 0.000 0.989 136 S CB -0.018 63.184 63.200 0.003 0.000 1.375 136 S HN 0.576 nan 8.310 nan 0.000 0.728 144 T N 0.864 115.406 114.554 -0.021 0.000 2.921 144 T HA 0.725 5.122 4.350 0.079 0.000 0.297 144 T C -0.906 173.767 174.700 -0.045 0.000 1.013 144 T CA 0.457 62.536 62.100 -0.034 0.000 0.990 144 T CB 1.722 70.572 68.868 -0.031 0.000 1.023 144 T HN 1.009 nan 8.240 nan 0.000 0.447 145 A N 2.164 124.941 122.820 -0.072 0.000 2.374 145 A HA 0.947 5.315 4.320 0.079 0.000 0.317 145 A C -0.403 177.103 177.584 -0.130 0.000 1.094 145 A CA -0.789 51.197 52.037 -0.086 0.000 0.765 145 A CB 1.240 20.189 19.000 -0.085 0.000 1.268 145 A HN 1.025 nan 8.150 nan 0.000 0.438 146 A N 1.265 124.021 122.820 -0.106 0.000 2.324 146 A HA 0.793 5.160 4.320 0.079 0.000 0.330 146 A C -0.405 177.098 177.584 -0.135 0.000 1.165 146 A CA -0.408 51.555 52.037 -0.123 0.000 0.813 146 A CB 0.343 19.311 19.000 -0.053 0.000 1.197 146 A HN 1.923 nan 8.150 nan 0.000 0.484 147 L N -0.285 120.817 121.223 -0.201 0.000 2.403 147 L HA 1.085 5.472 4.340 0.079 0.000 0.253 147 L C -0.043 176.767 176.870 -0.100 0.000 1.045 147 L CA -0.414 54.340 54.840 -0.142 0.000 0.845 147 L CB 1.834 43.776 42.059 -0.194 0.000 1.447 147 L HN 1.034 nan 8.230 nan 0.000 0.411 148 G N -1.040 107.830 108.800 0.116 0.000 2.663 148 G HA2 0.620 4.627 3.960 0.079 0.000 0.299 148 G HA3 0.620 4.627 3.960 0.079 0.000 0.299 148 G C -2.029 173.170 174.900 0.498 0.000 1.372 148 G CA -0.604 44.694 45.100 0.329 0.000 0.781 148 G HN 0.788 nan 8.290 nan 0.000 0.491 149 c N -0.414 118.469 118.600 0.473 0.000 2.547 149 c HA 0.689 5.307 4.570 0.079 0.000 0.313 149 c C -0.324 173.903 174.090 0.228 0.000 1.191 149 c CA -0.577 55.912 56.329 0.267 0.000 1.474 149 c CB 0.665 43.228 42.510 0.087 0.000 2.081 149 c HN 0.816 nan 8.230 nan 0.000 0.476 150 L N 4.294 125.644 121.223 0.212 0.000 2.289 150 L HA 0.775 5.162 4.340 0.079 0.000 0.285 150 L C -0.691 176.266 176.870 0.146 0.000 1.049 150 L CA 0.259 55.227 54.840 0.213 0.000 0.804 150 L CB 1.126 43.343 42.059 0.263 0.000 1.195 150 L HN 0.499 nan 8.230 nan 0.000 0.428 151 V N 5.614 125.612 119.914 0.139 0.000 2.326 151 V HA 0.469 4.637 4.120 0.079 0.000 0.281 151 V C -0.184 176.039 176.094 0.216 0.000 1.015 151 V CA -0.625 61.721 62.300 0.077 0.000 0.823 151 V CB 0.992 32.822 31.823 0.011 0.000 1.009 151 V HN 0.782 nan 8.190 nan 0.000 0.436 152 K N 2.994 123.492 120.400 0.164 0.000 2.324 152 K HA 0.526 4.893 4.320 0.079 0.000 0.253 152 K C -0.853 175.867 176.600 0.201 0.000 0.932 152 K CA -0.484 55.934 56.287 0.218 0.000 0.799 152 K CB 1.181 33.843 32.500 0.270 0.000 1.154 152 K HN 0.606 nan 8.250 nan 0.000 0.425 153 D N 2.241 122.729 120.400 0.147 0.000 2.800 153 D HA -0.191 4.497 4.640 0.079 0.000 0.248 153 D C -1.314 175.054 176.300 0.114 0.000 1.091 153 D CA 1.160 55.206 54.000 0.075 0.000 0.746 153 D CB -1.350 39.501 40.800 0.086 0.000 1.062 153 D HN 0.506 nan 8.370 nan 0.000 0.431 154 Y N -1.363 118.967 120.300 0.050 0.000 2.598 154 Y HA 0.833 5.429 4.550 0.077 0.000 0.340 154 Y C -0.877 175.166 175.900 0.238 0.000 1.038 154 Y CA -1.679 56.404 58.100 -0.028 0.000 1.100 154 Y CB 1.626 39.867 38.460 -0.364 0.000 1.281 154 Y HN -0.023 nan 8.280 nan 0.000 0.488 155 F N 2.567 122.638 119.950 0.201 0.000 2.690 155 F HA 0.604 5.178 4.527 0.078 0.000 0.311 155 F C -3.064 172.979 175.800 0.405 0.000 1.111 155 F CA -1.946 56.232 58.000 0.297 0.000 1.003 155 F CB 2.202 41.305 39.000 0.171 0.000 1.283 155 F HN 0.462 nan 8.300 nan 0.000 0.442 156 P HA 0.195 nan 4.420 nan 0.000 0.293 156 P C -0.921 176.316 177.300 -0.105 0.000 1.304 156 P CA -0.188 62.372 63.100 -0.900 0.000 0.767 156 P CB 0.920 32.088 31.700 -0.887 0.000 1.247 157 E N 0.173 120.172 120.200 -0.336 0.000 2.422 157 E HA 0.114 4.511 4.350 0.079 0.000 0.260 157 E C -1.824 174.738 176.600 -0.064 0.000 1.108 157 E CA -0.706 55.589 56.400 -0.176 0.000 0.943 157 E CB -0.465 28.984 29.700 -0.418 0.000 0.961 157 E HN 0.428 nan 8.360 nan 0.000 0.443 158 P HA 0.244 nan 4.420 nan 0.000 0.288 158 P C -0.869 176.452 177.300 0.034 0.000 1.297 158 P CA -0.613 62.499 63.100 0.021 0.000 0.864 158 P CB 1.157 32.842 31.700 -0.025 0.000 1.237 159 V N -3.415 116.442 119.914 -0.096 0.000 2.769 159 V HA 0.723 4.890 4.120 0.079 0.000 0.312 159 V C -0.327 175.705 176.094 -0.102 0.000 1.058 159 V CA -0.517 61.677 62.300 -0.176 0.000 0.952 159 V CB 1.198 32.742 31.823 -0.464 0.000 1.019 159 V HN 0.481 nan 8.190 nan 0.000 0.445 160 T N 2.932 117.429 114.554 -0.094 0.000 2.837 160 T HA 0.685 5.082 4.350 0.079 0.000 0.285 160 T C -0.324 174.318 174.700 -0.097 0.000 0.984 160 T CA -0.373 61.684 62.100 -0.072 0.000 1.049 160 T CB 1.415 70.246 68.868 -0.061 0.000 0.947 160 T HN 0.753 nan 8.240 nan 0.000 0.472 161 V N 3.218 123.087 119.914 -0.075 0.000 2.487 161 V HA 0.711 4.878 4.120 0.079 0.000 0.298 161 V C -0.060 175.972 176.094 -0.103 0.000 1.028 161 V CA -0.850 61.377 62.300 -0.120 0.000 0.860 161 V CB 1.707 33.482 31.823 -0.080 0.000 0.991 161 V HN 1.099 nan 8.190 nan 0.000 0.427 162 S N 2.538 118.120 115.700 -0.195 0.000 2.599 162 S HA 0.810 5.327 4.470 0.079 0.000 0.287 162 S C -1.661 172.745 174.600 -0.323 0.000 1.105 162 S CA -0.845 57.282 58.200 -0.121 0.000 0.899 162 S CB 1.755 64.926 63.200 -0.048 0.000 1.100 162 S HN 0.519 nan 8.310 nan 0.000 0.482 163 W N 1.070 122.383 121.300 0.022 0.000 2.529 163 W HA 0.554 5.261 4.660 0.078 0.000 0.321 163 W C -0.045 176.493 176.519 0.032 0.000 1.047 163 W CA -0.182 57.190 57.345 0.045 0.000 1.216 163 W CB 0.673 30.177 29.460 0.073 0.000 1.357 163 W HN 0.834 nan 8.180 nan 0.000 0.489 164 N N 1.945 120.762 118.700 0.196 0.000 2.738 164 N HA -0.237 4.550 4.740 0.079 0.000 0.249 164 N C 0.292 175.833 175.510 0.050 0.000 1.047 164 N CA 1.481 54.595 53.050 0.106 0.000 0.707 164 N CB -1.716 36.838 38.487 0.112 0.000 0.937 164 N HN 0.540 nan 8.380 nan 0.000 0.545 165 S N -2.843 112.866 115.700 0.014 0.000 3.402 165 S HA -0.198 4.320 4.470 0.079 0.000 0.329 165 S C 1.410 176.018 174.600 0.014 0.000 1.194 165 S CA 2.025 60.224 58.200 -0.002 0.000 0.951 165 S CB -1.447 61.749 63.200 -0.007 0.000 0.975 165 S HN 1.701 nan 8.310 nan 0.000 0.574 166 G N -0.622 108.202 108.800 0.041 0.000 2.195 166 G HA2 -0.068 3.939 3.960 0.079 0.000 0.224 166 G HA3 -0.068 3.939 3.960 0.079 0.000 0.224 166 G C 0.847 175.779 174.900 0.055 0.000 0.990 166 G CA 0.842 45.971 45.100 0.048 0.000 0.639 166 G HN 1.596 nan 8.290 nan 0.000 0.514 167 A N -0.756 122.096 122.820 0.054 0.000 2.019 167 A HA 0.478 4.846 4.320 0.079 0.000 0.219 167 A C 1.241 178.862 177.584 0.062 0.000 1.164 167 A CA 1.838 53.903 52.037 0.045 0.000 0.644 167 A CB -0.018 19.000 19.000 0.030 0.000 0.805 167 A HN 1.492 nan 8.150 nan 0.000 0.449 168 L N 0.064 121.353 121.223 0.110 0.000 2.319 168 L HA 0.534 4.922 4.340 0.079 0.000 0.281 168 L C 0.689 177.631 176.870 0.121 0.000 1.005 168 L CA 0.742 55.655 54.840 0.122 0.000 0.828 168 L CB 1.687 43.858 42.059 0.187 0.000 1.227 168 L HN 0.238 nan 8.230 nan 0.000 0.415 169 T N -1.064 113.523 114.554 0.055 0.000 3.028 169 T HA 0.181 4.578 4.350 0.079 0.000 0.250 169 T C 0.650 175.330 174.700 -0.033 0.000 0.979 169 T CA 0.525 62.643 62.100 0.030 0.000 1.004 169 T CB -0.231 68.651 68.868 0.023 0.000 1.120 169 T HN 0.624 nan 8.240 nan 0.000 0.482 170 S N 0.839 116.513 115.700 -0.044 0.000 2.523 170 S HA 0.544 5.061 4.470 0.079 0.000 0.275 170 S C 1.450 175.967 174.600 -0.139 0.000 1.281 170 S CA 0.176 58.328 58.200 -0.080 0.000 1.050 170 S CB 0.497 63.667 63.200 -0.049 0.000 0.937 170 S HN 1.526 nan 8.310 nan 0.000 0.492 171 G N 1.396 110.069 108.800 -0.212 0.000 2.176 171 G HA2 -0.235 3.772 3.960 0.079 0.000 0.253 171 G HA3 -0.235 3.772 3.960 0.079 0.000 0.253 171 G C 0.028 174.656 174.900 -0.452 0.000 0.979 171 G CA -0.048 44.876 45.100 -0.294 0.000 0.641 171 G HN 1.146 nan 8.290 nan 0.000 0.530 172 V N 2.752 122.424 119.914 -0.404 0.000 2.508 172 V HA 0.447 4.614 4.120 0.079 0.000 0.281 172 V C 0.161 175.969 176.094 -0.478 0.000 1.041 172 V CA -0.312 61.778 62.300 -0.350 0.000 1.016 172 V CB 1.134 32.893 31.823 -0.106 0.000 0.984 172 V HN 0.357 nan 8.190 nan 0.000 0.478 173 H N 2.533 121.536 119.070 -0.112 0.000 2.866 173 H HA 0.312 4.915 4.556 0.078 0.000 0.287 173 H C -0.186 174.971 175.328 -0.284 0.000 1.106 173 H CA -0.458 55.432 56.048 -0.263 0.000 1.396 173 H CB 1.429 30.937 29.762 -0.423 0.000 1.469 173 H HN 0.514 nan 8.280 nan 0.000 0.500 174 T N 4.654 119.174 114.554 -0.057 0.000 2.728 174 T HA 0.224 4.621 4.350 0.079 0.000 0.296 174 T C 0.542 175.200 174.700 -0.071 0.000 0.940 174 T CA -0.347 61.779 62.100 0.044 0.000 1.013 174 T CB -0.080 68.847 68.868 0.098 0.000 0.912 174 T HN 0.165 nan 8.240 nan 0.000 0.484 175 F N 4.158 124.191 119.950 0.139 0.000 2.418 175 F HA 0.333 4.906 4.527 0.078 0.000 0.341 175 F C -1.531 174.333 175.800 0.106 0.000 1.120 175 F CA -2.182 55.884 58.000 0.110 0.000 1.232 175 F CB 0.011 39.071 39.000 0.101 0.000 1.175 175 F HN 0.363 nan 8.300 nan 0.000 0.569 176 P HA 0.144 nan 4.420 nan 0.000 0.269 176 P C -1.051 176.383 177.300 0.223 0.000 1.215 176 P CA -0.317 62.895 63.100 0.187 0.000 0.780 176 P CB 0.485 32.274 31.700 0.147 0.000 0.898 177 A N 1.916 124.854 122.820 0.198 0.000 2.388 177 A HA 0.477 4.845 4.320 0.079 0.000 0.257 177 A C 0.053 177.794 177.584 0.261 0.000 1.095 177 A CA -0.285 51.901 52.037 0.247 0.000 0.791 177 A CB -0.112 19.017 19.000 0.216 0.000 1.029 177 A HN 0.453 nan 8.150 nan 0.000 0.489 178 V N 1.080 121.139 119.914 0.242 0.000 2.581 178 V HA 0.681 4.848 4.120 0.079 0.000 0.303 178 V C -0.288 175.867 176.094 0.102 0.000 1.041 178 V CA -1.037 61.367 62.300 0.173 0.000 0.907 178 V CB 1.281 33.157 31.823 0.088 0.000 0.994 178 V HN 0.832 nan 8.190 nan 0.000 0.442 179 L N 4.235 125.456 121.223 -0.003 0.000 2.315 179 L HA 0.429 4.816 4.340 0.079 0.000 0.283 179 L C 0.480 177.247 176.870 -0.171 0.000 1.089 179 L CA 0.685 55.356 54.840 -0.282 0.000 0.833 179 L CB 0.550 42.441 42.059 -0.280 0.000 1.170 179 L HN 0.900 nan 8.230 nan 0.000 0.442 180 Q N 1.816 121.500 119.800 -0.194 0.000 2.382 180 Q HA 0.149 4.536 4.340 0.079 0.000 0.229 180 Q C 1.439 177.370 176.000 -0.115 0.000 1.006 180 Q CA 0.459 56.192 55.803 -0.116 0.000 0.916 180 Q CB 0.931 29.614 28.738 -0.092 0.000 1.235 180 Q HN 0.848 nan 8.270 nan 0.000 0.512 181 S N -0.411 115.243 115.700 -0.077 0.000 2.420 181 S HA -0.239 4.278 4.470 0.079 0.000 0.237 181 S C 1.764 176.314 174.600 -0.084 0.000 1.023 181 S CA 1.603 59.761 58.200 -0.069 0.000 0.991 181 S CB -0.529 62.642 63.200 -0.048 0.000 0.792 181 S HN 0.690 nan 8.310 nan 0.000 0.488 182 S N 0.963 116.609 115.700 -0.091 0.000 2.447 182 S HA 0.280 4.798 4.470 0.079 0.000 0.233 182 S C 1.839 176.353 174.600 -0.143 0.000 1.006 182 S CA 0.830 58.971 58.200 -0.099 0.000 0.957 182 S CB -1.055 62.097 63.200 -0.080 0.000 0.773 182 S HN 1.598 nan 8.310 nan 0.000 0.507 183 G N 0.441 109.131 108.800 -0.182 0.000 2.176 183 G HA2 -0.193 3.814 3.960 0.079 0.000 0.232 183 G HA3 -0.193 3.814 3.960 0.079 0.000 0.232 183 G C -0.083 174.639 174.900 -0.296 0.000 0.986 183 G CA 0.143 45.098 45.100 -0.242 0.000 0.643 183 G HN 0.519 nan 8.290 nan 0.000 0.522 184 L N -0.009 121.064 121.223 -0.251 0.000 2.360 184 L HA 0.678 5.065 4.340 0.079 0.000 0.271 184 L C 0.475 177.114 176.870 -0.385 0.000 1.057 184 L CA -1.366 53.345 54.840 -0.215 0.000 0.803 184 L CB 0.797 42.795 42.059 -0.101 0.000 1.207 184 L HN 0.074 nan 8.230 nan 0.000 0.445 185 Y N 0.274 120.362 120.300 -0.353 0.000 2.376 185 Y HA 0.445 5.042 4.550 0.077 0.000 0.325 185 Y C 0.473 176.072 175.900 -0.501 0.000 1.199 185 Y CA -0.048 57.734 58.100 -0.530 0.000 1.206 185 Y CB 1.943 39.851 38.460 -0.920 0.000 1.229 185 Y HN 0.465 nan 8.280 nan 0.000 0.480 186 S N 3.302 119.008 115.700 0.010 0.000 2.546 186 S HA 0.813 5.330 4.470 0.079 0.000 0.274 186 S C -1.759 172.998 174.600 0.262 0.000 1.121 186 S CA -0.735 57.566 58.200 0.168 0.000 0.887 186 S CB 0.943 64.210 63.200 0.112 0.000 1.094 186 S HN 0.703 nan 8.310 nan 0.000 0.474 187 L N 1.686 123.096 121.223 0.313 0.000 2.506 187 L HA 0.772 5.159 4.340 0.079 0.000 0.257 187 L C -1.436 175.584 176.870 0.249 0.000 0.964 187 L CA -0.426 54.584 54.840 0.284 0.000 0.836 187 L CB 1.929 44.183 42.059 0.326 0.000 1.384 187 L HN 0.635 nan 8.230 nan 0.000 0.410 188 S N 1.560 117.425 115.700 0.275 0.000 2.549 188 S HA 0.605 5.122 4.470 0.079 0.000 0.297 188 S C -0.664 174.207 174.600 0.451 0.000 1.115 188 S CA -0.492 57.893 58.200 0.309 0.000 1.059 188 S CB 1.731 65.061 63.200 0.215 0.000 1.046 188 S HN 0.625 nan 8.310 nan 0.000 0.506 189 S N 1.980 117.926 115.700 0.409 0.000 2.552 189 S HA 0.683 5.200 4.470 0.079 0.000 0.314 189 S C -0.525 174.379 174.600 0.507 0.000 1.099 189 S CA -0.666 57.814 58.200 0.467 0.000 1.070 189 S CB 0.200 63.690 63.200 0.484 0.000 0.998 189 S HN 0.659 nan 8.310 nan 0.000 0.474 190 V N 2.706 122.831 119.914 0.351 0.000 2.919 190 V HA 0.979 5.146 4.120 0.079 0.000 0.316 190 V C -0.464 175.535 176.094 -0.158 0.000 1.077 190 V CA -0.742 61.646 62.300 0.146 0.000 0.977 190 V CB 1.541 33.509 31.823 0.242 0.000 1.039 190 V HN 0.676 nan 8.190 nan 0.000 0.441 191 V N 2.263 121.937 119.914 -0.400 0.000 2.808 191 V HA 0.764 4.931 4.120 0.079 0.000 0.308 191 V C -0.032 175.846 176.094 -0.360 0.000 1.099 191 V CA 0.428 62.420 62.300 -0.512 0.000 0.920 191 V CB 2.615 33.881 31.823 -0.928 0.000 1.014 191 V HN 1.398 nan 8.190 nan 0.000 0.425 192 T N 3.979 118.379 114.554 -0.258 0.000 2.799 192 T HA 0.787 5.184 4.350 0.079 0.000 0.286 192 T C -0.377 174.197 174.700 -0.209 0.000 0.973 192 T CA -0.287 61.695 62.100 -0.197 0.000 1.035 192 T CB 1.265 70.073 68.868 -0.100 0.000 0.932 192 T HN 1.440 nan 8.240 nan 0.000 0.469 193 V N -0.747 119.037 119.914 -0.218 0.000 3.130 193 V HA 0.845 5.012 4.120 0.079 0.000 0.310 193 V C -3.011 173.027 176.094 -0.094 0.000 1.158 193 V CA -3.210 58.990 62.300 -0.167 0.000 1.029 193 V CB 1.909 33.545 31.823 -0.312 0.000 1.057 193 V HN 0.742 nan 8.190 nan 0.000 0.436 194 P HA 0.235 nan 4.420 nan 0.000 0.271 194 P C 0.751 178.050 177.300 -0.001 0.000 1.220 194 P CA 0.211 63.305 63.100 -0.009 0.000 0.768 194 P CB 1.418 33.126 31.700 0.014 0.000 0.848 195 S N 2.187 117.880 115.700 -0.012 0.000 2.423 195 S HA -0.209 4.308 4.470 0.079 0.000 0.238 195 S C 1.994 176.606 174.600 0.019 0.000 1.028 195 S CA 2.003 60.200 58.200 -0.004 0.000 1.000 195 S CB -0.784 62.412 63.200 -0.007 0.000 0.797 195 S HN 0.761 nan 8.310 nan 0.000 0.487 196 S N 1.507 117.220 115.700 0.023 0.000 2.343 196 S HA -0.028 4.489 4.470 0.079 0.000 0.219 196 S C 1.089 175.716 174.600 0.046 0.000 1.033 196 S CA 0.920 59.138 58.200 0.029 0.000 1.014 196 S CB -0.457 62.757 63.200 0.023 0.000 0.915 196 S HN 0.265 nan 8.310 nan 0.000 0.435 197 S N 1.730 117.470 115.700 0.067 0.000 3.363 197 S HA 0.576 5.094 4.470 0.079 0.000 0.267 197 S C -0.360 174.349 174.600 0.181 0.000 1.288 197 S CA -0.450 57.809 58.200 0.098 0.000 0.948 197 S CB 0.470 63.724 63.200 0.091 0.000 1.397 197 S HN 0.471 nan 8.310 nan 0.000 0.493 198 L N 2.080 123.389 121.223 0.143 0.000 3.695 198 L HA 0.435 4.823 4.340 0.079 0.000 0.349 198 L C 0.885 177.825 176.870 0.118 0.000 1.304 198 L CA 0.345 55.284 54.840 0.165 0.000 1.078 198 L CB 0.306 42.411 42.059 0.077 0.000 1.440 198 L HN 0.618 nan 8.230 nan 0.000 0.620 199 G N -2.471 106.384 108.800 0.093 0.000 2.937 199 G HA2 0.014 4.021 3.960 0.079 0.000 0.162 199 G HA3 0.014 4.021 3.960 0.079 0.000 0.162 199 G C 0.888 175.815 174.900 0.045 0.000 1.352 199 G CA 0.725 45.863 45.100 0.064 0.000 0.843 199 G HN 0.109 nan 8.290 nan 0.000 0.965 200 T N 0.259 114.839 114.554 0.044 0.000 2.812 200 T HA 0.108 4.505 4.350 0.079 0.000 0.264 200 T C 0.977 175.673 174.700 -0.006 0.000 1.042 200 T CA 1.031 63.142 62.100 0.020 0.000 1.140 200 T CB 0.127 69.008 68.868 0.022 0.000 0.870 200 T HN 0.293 nan 8.240 nan 0.000 0.445 201 Q N 0.667 120.456 119.800 -0.019 0.000 2.413 201 Q HA 0.356 4.743 4.340 0.079 0.000 0.276 201 Q C -1.353 174.539 176.000 -0.180 0.000 1.099 201 Q CA -0.559 55.165 55.803 -0.132 0.000 0.814 201 Q CB 1.875 30.469 28.738 -0.240 0.000 1.379 201 Q HN 0.180 nan 8.270 nan 0.000 0.436 202 T N 2.145 116.577 114.554 -0.204 0.000 2.897 202 T HA 0.346 4.743 4.350 0.079 0.000 0.294 202 T C -1.030 173.498 174.700 -0.287 0.000 1.004 202 T CA 0.022 62.048 62.100 -0.123 0.000 1.106 202 T CB 0.167 69.010 68.868 -0.042 0.000 0.949 202 T HN 0.302 nan 8.240 nan 0.000 0.520 203 Y N 1.665 122.040 120.300 0.126 0.000 2.328 203 Y HA 0.596 5.193 4.550 0.078 0.000 0.336 203 Y C 0.073 176.142 175.900 0.282 0.000 0.960 203 Y CA -1.063 57.172 58.100 0.225 0.000 1.134 203 Y CB 1.106 39.684 38.460 0.197 0.000 1.166 203 Y HN 0.480 nan 8.280 nan 0.000 0.464 204 I N 4.097 124.903 120.570 0.393 0.000 2.478 204 I HA 0.310 4.527 4.170 0.079 0.000 0.287 204 I C -0.766 175.290 176.117 -0.102 0.000 1.042 204 I CA -0.840 60.543 61.300 0.138 0.000 1.067 204 I CB 1.266 39.294 38.000 0.047 0.000 1.233 204 I HN 0.674 nan 8.210 nan 0.000 0.431 205 c N 3.318 121.615 118.600 -0.507 0.000 2.369 205 c HA 0.594 5.212 4.570 0.079 0.000 0.358 205 c C -0.147 173.643 174.090 -0.500 0.000 1.274 205 c CA -0.712 55.010 56.329 -1.012 0.000 1.935 205 c CB -0.497 41.104 42.510 -1.514 0.000 2.431 205 c HN 0.815 nan 8.230 nan 0.000 0.545 206 N N 2.284 120.724 118.700 -0.433 0.000 2.469 206 N HA 0.546 5.333 4.740 0.079 0.000 0.253 206 N C -1.117 174.253 175.510 -0.234 0.000 0.970 206 N CA -0.538 52.362 53.050 -0.251 0.000 0.940 206 N CB 1.742 40.127 38.487 -0.169 0.000 1.128 206 N HN 0.623 nan 8.380 nan 0.000 0.503 207 V N 2.258 122.054 119.914 -0.196 0.000 2.347 207 V HA 0.318 4.485 4.120 0.079 0.000 0.280 207 V C -0.215 175.802 176.094 -0.128 0.000 1.021 207 V CA -0.784 61.411 62.300 -0.175 0.000 0.847 207 V CB 1.005 32.715 31.823 -0.188 0.000 0.990 207 V HN 0.732 nan 8.190 nan 0.000 0.444 208 N N 3.093 121.726 118.700 -0.111 0.000 2.417 208 N HA 0.308 5.095 4.740 0.079 0.000 0.274 208 N C -1.244 174.237 175.510 -0.048 0.000 0.987 208 N CA -0.386 52.619 53.050 -0.076 0.000 0.912 208 N CB 1.186 39.629 38.487 -0.072 0.000 1.177 208 N HN 0.833 nan 8.380 nan 0.000 0.490 209 H N 3.551 122.533 119.070 -0.146 0.000 2.762 209 H HA 0.201 4.804 4.556 0.078 0.000 0.310 209 H C 0.110 175.388 175.328 -0.083 0.000 1.004 209 H CA -0.296 55.664 56.048 -0.147 0.000 1.267 209 H CB 1.031 30.690 29.762 -0.170 0.000 1.437 209 H HN 0.546 nan 8.280 nan 0.000 0.498 210 K N 3.500 123.695 120.400 -0.342 0.000 2.098 210 K HA 0.039 4.406 4.320 0.079 0.000 0.203 210 K C -1.080 175.334 176.600 -0.311 0.000 1.051 210 K CA 0.351 56.487 56.287 -0.251 0.000 0.957 210 K CB -0.471 31.929 32.500 -0.168 0.000 0.738 210 K HN 0.443 nan 8.250 nan 0.000 0.447 211 P HA -0.163 nan 4.420 nan 0.000 0.223 211 P C 0.724 177.915 177.300 -0.181 0.000 1.140 211 P CA 1.453 64.355 63.100 -0.330 0.000 0.783 211 P CB 0.061 31.541 31.700 -0.366 0.000 0.759 212 S N -4.142 111.454 115.700 -0.174 0.000 2.787 212 S HA 0.198 4.715 4.470 0.079 0.000 0.255 212 S C 0.642 175.260 174.600 0.030 0.000 1.051 212 S CA -0.182 58.047 58.200 0.047 0.000 1.124 212 S CB -0.839 62.522 63.200 0.268 0.000 1.104 212 S HN -0.092 nan 8.310 nan 0.000 0.623 213 N N 1.254 119.936 118.700 -0.031 0.000 2.708 213 N HA -0.130 4.657 4.740 0.079 0.000 0.251 213 N C -0.834 174.675 175.510 -0.001 0.000 1.123 213 N CA 1.335 54.371 53.050 -0.023 0.000 0.739 213 N CB -1.820 36.657 38.487 -0.017 0.000 1.113 213 N HN 0.618 nan 8.380 nan 0.000 0.561 214 T N 0.656 115.227 114.554 0.028 0.000 2.832 214 T HA 0.265 4.662 4.350 0.079 0.000 0.296 214 T C 0.352 175.045 174.700 -0.012 0.000 0.968 214 T CA -0.072 62.040 62.100 0.020 0.000 1.107 214 T CB 1.729 70.626 68.868 0.048 0.000 0.916 214 T HN 0.126 nan 8.240 nan 0.000 0.517 215 K N 2.834 123.216 120.400 -0.031 0.000 2.578 215 K HA 0.553 4.921 4.320 0.079 0.000 0.250 215 K C -1.838 174.727 176.600 -0.059 0.000 0.955 215 K CA -0.578 55.680 56.287 -0.049 0.000 0.825 215 K CB 1.347 33.820 32.500 -0.045 0.000 1.151 215 K HN 0.394 nan 8.250 nan 0.000 0.432 216 V N 3.670 123.535 119.914 -0.082 0.000 2.588 216 V HA 0.320 4.488 4.120 0.079 0.000 0.304 216 V C -0.905 175.124 176.094 -0.108 0.000 1.042 216 V CA -0.948 61.298 62.300 -0.090 0.000 0.877 216 V CB 1.945 33.703 31.823 -0.108 0.000 0.996 216 V HN 0.752 nan 8.190 nan 0.000 0.425 217 D N 3.758 124.104 120.400 -0.089 0.000 2.280 217 D HA 0.408 5.095 4.640 0.079 0.000 0.236 217 D C -0.421 175.831 176.300 -0.080 0.000 1.082 217 D CA -0.536 53.405 54.000 -0.098 0.000 0.834 217 D CB 2.578 43.337 40.800 -0.069 0.000 1.100 217 D HN 0.317 nan 8.370 nan 0.000 0.486 218 K N 1.673 122.012 120.400 -0.101 0.000 2.307 218 K HA 0.159 4.526 4.320 0.079 0.000 0.263 218 K C -0.445 176.154 176.600 -0.001 0.000 0.973 218 K CA -0.729 55.529 56.287 -0.048 0.000 0.846 218 K CB 1.272 33.742 32.500 -0.051 0.000 1.100 218 K HN 0.068 nan 8.250 nan 0.000 0.438 219 K N 4.065 124.490 120.400 0.042 0.000 2.312 219 K HA 0.199 4.566 4.320 0.079 0.000 0.287 219 K C -1.066 175.615 176.600 0.136 0.000 1.062 219 K CA -0.423 55.918 56.287 0.089 0.000 0.934 219 K CB 0.684 33.226 32.500 0.069 0.000 1.027 219 K HN 0.384 nan 8.250 nan 0.000 0.478 220 V N 6.374 126.418 119.914 0.217 0.000 2.294 220 V HA 0.151 4.318 4.120 0.079 0.000 0.272 220 V C -0.024 176.197 176.094 0.211 0.000 1.027 220 V CA -0.579 61.862 62.300 0.234 0.000 0.823 220 V CB 0.702 32.726 31.823 0.336 0.000 1.030 220 V HN 0.807 nan 8.190 nan 0.000 0.457 221 E N 6.231 126.520 120.200 0.149 0.000 2.244 221 E HA 0.643 5.041 4.350 0.079 0.000 0.266 221 E C -2.803 173.851 176.600 0.090 0.000 0.914 221 E CA -2.385 54.090 56.400 0.125 0.000 0.794 221 E CB 2.018 31.778 29.700 0.101 0.000 1.210 221 E HN 0.347 nan 8.360 nan 0.000 0.414 222 P HA 0.139 nan 4.420 nan 0.000 0.267 222 P C -0.442 176.885 177.300 0.044 0.000 1.201 222 P CA 0.345 63.474 63.100 0.049 0.000 0.775 222 P CB 0.490 32.216 31.700 0.043 0.000 0.854 223 K N 0.000 120.420 120.400 0.033 0.000 2.780 223 K HA 0.000 4.367 4.320 0.079 0.000 0.191 223 K CA 0.000 56.304 56.287 0.029 0.000 0.838 223 K CB 0.000 32.522 32.500 0.036 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543