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 2ggl_1_A DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQC GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIA DATA SEQUENCE EF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.275 176.300 -0.042 0.000 0.893 3 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 3 R CB 0.000 30.300 30.300 0.000 0.000 0.687 4 Q N 0.829 120.599 119.800 -0.050 0.000 2.375 4 Q HA 0.687 5.064 4.340 0.061 0.000 0.271 4 Q C -0.700 175.249 176.000 -0.085 0.000 1.074 4 Q CA -0.766 54.991 55.803 -0.076 0.000 0.808 4 Q CB 2.909 31.619 28.738 -0.047 0.000 1.327 4 Q HN 0.184 nan 8.270 nan 0.000 0.441 5 M N -0.513 119.011 119.600 -0.127 0.000 2.682 5 M HA 0.573 5.090 4.480 0.061 0.000 0.272 5 M C -1.685 174.541 176.300 -0.123 0.000 1.232 5 M CA -1.087 54.151 55.300 -0.103 0.000 0.849 5 M CB 1.619 34.158 32.600 -0.102 0.000 1.695 5 M HN 0.312 nan 8.290 nan 0.000 0.481 6 I N 2.711 123.238 120.570 -0.072 0.000 2.336 6 I HA 0.512 4.719 4.170 0.061 0.000 0.292 6 I C -0.990 175.105 176.117 -0.037 0.000 0.991 6 I CA -0.561 60.701 61.300 -0.063 0.000 1.227 6 I CB 1.260 39.242 38.000 -0.030 0.000 1.366 6 I HN 0.688 nan 8.210 nan 0.000 0.466 7 L N 6.205 127.397 121.223 -0.052 0.000 2.325 7 L HA 0.877 5.254 4.340 0.061 0.000 0.278 7 L C -0.329 176.557 176.870 0.026 0.000 1.023 7 L CA -0.041 54.803 54.840 0.007 0.000 0.811 7 L CB 1.665 43.700 42.059 -0.040 0.000 1.249 7 L HN 0.757 nan 8.230 nan 0.000 0.431 8 A N 3.851 126.697 122.820 0.044 0.000 2.498 8 A HA 0.806 5.163 4.320 0.061 0.000 0.298 8 A C -1.632 175.950 177.584 -0.004 0.000 1.075 8 A CA -0.584 51.461 52.037 0.012 0.000 0.714 8 A CB 1.834 20.819 19.000 -0.025 0.000 1.299 8 A HN 0.468 nan 8.150 nan 0.000 0.407 9 V N 1.020 120.942 119.914 0.014 0.000 2.417 9 V HA 0.610 4.767 4.120 0.061 0.000 0.291 9 V C 0.761 176.858 176.094 0.005 0.000 1.024 9 V CA 0.052 62.361 62.300 0.015 0.000 0.861 9 V CB 1.780 33.662 31.823 0.100 0.000 0.985 9 V HN 1.205 nan 8.190 nan 0.000 0.436 10 G N 4.161 112.941 108.800 -0.033 0.000 2.741 10 G HA2 0.391 4.388 3.960 0.061 0.000 0.336 10 G HA3 0.391 4.388 3.960 0.061 0.000 0.336 10 G C -0.219 174.813 174.900 0.220 0.000 1.022 10 G CA -0.287 44.901 45.100 0.148 0.000 1.193 10 G HN 0.693 nan 8.290 nan 0.000 0.455 11 Q N 1.860 121.738 119.800 0.129 0.000 2.340 11 Q HA 0.313 4.690 4.340 0.061 0.000 0.249 11 Q C -0.375 175.668 176.000 0.070 0.000 0.957 11 Q CA -0.162 55.690 55.803 0.082 0.000 0.882 11 Q CB 0.957 29.733 28.738 0.065 0.000 1.235 11 Q HN 0.531 nan 8.270 nan 0.000 0.439 12 Q N 1.592 121.408 119.800 0.027 0.000 2.309 12 Q HA 0.516 4.893 4.340 0.061 0.000 0.264 12 Q C -0.248 175.748 176.000 -0.007 0.000 1.008 12 Q CA -0.727 55.082 55.803 0.011 0.000 0.853 12 Q CB 2.023 30.761 28.738 -0.001 0.000 1.314 12 Q HN 0.867 nan 8.270 nan 0.000 0.448 13 G N 1.922 110.723 108.800 0.001 0.000 2.621 13 G HA2 0.358 4.355 3.960 0.061 0.000 0.271 13 G HA3 0.358 4.355 3.960 0.061 0.000 0.271 13 G C -2.464 172.436 174.900 -0.000 0.000 1.236 13 G CA -1.091 44.008 45.100 -0.002 0.000 0.958 13 G HN 0.323 nan 8.290 nan 0.000 0.512 14 P HA 0.111 nan 4.420 nan 0.000 0.266 14 P C -0.468 176.855 177.300 0.039 0.000 1.193 14 P CA 0.374 63.484 63.100 0.016 0.000 0.770 14 P CB 0.557 32.268 31.700 0.018 0.000 0.836 15 I N 1.663 122.271 120.570 0.064 0.000 2.355 15 I HA 0.409 4.616 4.170 0.061 0.000 0.288 15 I C 0.611 176.807 176.117 0.133 0.000 0.999 15 I CA -0.803 60.551 61.300 0.090 0.000 1.163 15 I CB 1.383 39.446 38.000 0.105 0.000 1.316 15 I HN 0.313 nan 8.210 nan 0.000 0.454 16 A N 6.384 129.280 122.820 0.127 0.000 2.332 16 A HA 0.378 4.735 4.320 0.061 0.000 0.258 16 A C 1.464 179.178 177.584 0.217 0.000 1.087 16 A CA -0.233 51.902 52.037 0.163 0.000 0.802 16 A CB 0.463 19.535 19.000 0.120 0.000 1.042 16 A HN 0.846 nan 8.150 nan 0.000 0.489 17 R N 0.614 121.282 120.500 0.280 0.000 2.133 17 R HA -0.279 4.098 4.340 0.061 0.000 0.245 17 R C 1.850 178.267 176.300 0.195 0.000 1.137 17 R CA 2.145 58.425 56.100 0.299 0.000 0.947 17 R CB -0.425 29.992 30.300 0.195 0.000 0.865 17 R HN 0.809 nan 8.270 nan 0.000 0.437 18 A N 0.499 123.390 122.820 0.119 0.000 2.251 18 A HA 0.013 4.369 4.320 0.061 0.000 0.209 18 A C 0.545 178.163 177.584 0.056 0.000 1.187 18 A CA -0.218 51.858 52.037 0.066 0.000 0.823 18 A CB -0.043 18.982 19.000 0.041 0.000 0.846 18 A HN 0.334 nan 8.150 nan 0.000 0.486 19 E N 1.101 121.348 120.200 0.078 0.000 2.383 19 E HA 0.288 4.675 4.350 0.061 0.000 0.264 19 E C 0.296 176.925 176.600 0.049 0.000 1.050 19 E CA 0.161 56.596 56.400 0.058 0.000 0.896 19 E CB 0.597 30.337 29.700 0.067 0.000 0.982 19 E HN 0.399 nan 8.360 nan 0.000 0.424 20 T N 1.189 115.757 114.554 0.023 0.000 2.943 20 T HA 0.321 4.708 4.350 0.061 0.000 0.284 20 T C 0.952 175.655 174.700 0.005 0.000 1.015 20 T CA -0.663 61.440 62.100 0.006 0.000 1.042 20 T CB 1.430 70.292 68.868 -0.010 0.000 1.055 20 T HN 0.563 nan 8.240 nan 0.000 0.500 21 R N 0.085 120.583 120.500 -0.004 0.000 2.152 21 R HA -0.063 4.314 4.340 0.061 0.000 0.232 21 R C 2.327 178.614 176.300 -0.022 0.000 1.117 21 R CA 1.449 57.545 56.100 -0.007 0.000 0.981 21 R CB -0.136 30.156 30.300 -0.013 0.000 0.870 21 R HN 0.817 nan 8.270 nan 0.000 0.451 22 E N 0.603 120.789 120.200 -0.024 0.000 2.152 22 E HA -0.190 4.197 4.350 0.061 0.000 0.192 22 E C 1.734 178.316 176.600 -0.030 0.000 0.983 22 E CA 0.922 57.305 56.400 -0.029 0.000 0.818 22 E CB 0.243 29.927 29.700 -0.027 0.000 0.758 22 E HN 0.405 nan 8.360 nan 0.000 0.467 23 Q N -0.239 119.549 119.800 -0.021 0.000 2.083 23 Q HA -0.096 4.281 4.340 0.061 0.000 0.198 23 Q C 2.292 178.275 176.000 -0.029 0.000 0.969 23 Q CA 1.171 56.963 55.803 -0.019 0.000 0.838 23 Q CB 0.199 28.934 28.738 -0.006 0.000 0.900 23 Q HN 0.158 nan 8.270 nan 0.000 0.436 24 V N 0.309 120.206 119.914 -0.027 0.000 2.343 24 V HA -0.232 3.925 4.120 0.061 0.000 0.247 24 V C 2.189 178.226 176.094 -0.095 0.000 1.051 24 V CA 1.432 63.705 62.300 -0.046 0.000 1.036 24 V CB -0.378 31.431 31.823 -0.023 0.000 0.654 24 V HN 0.195 nan 8.190 nan 0.000 0.451 25 V N 0.758 120.619 119.914 -0.089 0.000 2.407 25 V HA -0.176 3.981 4.120 0.061 0.000 0.248 25 V C 2.571 178.594 176.094 -0.118 0.000 1.055 25 V CA 2.006 64.234 62.300 -0.121 0.000 1.049 25 V CB -1.357 30.416 31.823 -0.084 0.000 0.662 25 V HN 0.621 nan 8.190 nan 0.000 0.455 26 G N 0.104 108.856 108.800 -0.079 0.000 2.514 26 G HA2 -0.287 3.710 3.960 0.061 0.000 0.217 26 G HA3 -0.287 3.710 3.960 0.061 0.000 0.217 26 G C 1.690 176.546 174.900 -0.073 0.000 1.198 26 G CA 1.030 46.092 45.100 -0.064 0.000 0.780 26 G HN 0.429 nan 8.290 nan 0.000 0.565 27 R N -0.079 120.376 120.500 -0.073 0.000 2.094 27 R HA -0.035 4.342 4.340 0.061 0.000 0.239 27 R C 2.718 178.949 176.300 -0.116 0.000 1.137 27 R CA 1.406 57.462 56.100 -0.073 0.000 0.943 27 R CB -0.683 29.580 30.300 -0.061 0.000 0.850 27 R HN 0.331 nan 8.270 nan 0.000 0.433 28 L N 0.588 121.683 121.223 -0.213 0.000 2.081 28 L HA -0.242 4.135 4.340 0.061 0.000 0.212 28 L C 2.435 179.170 176.870 -0.225 0.000 1.080 28 L CA 1.255 55.867 54.840 -0.379 0.000 0.754 28 L CB -0.459 41.221 42.059 -0.632 0.000 0.893 28 L HN 0.248 nan 8.230 nan 0.000 0.433 29 L N -0.683 120.445 121.223 -0.159 0.000 2.056 29 L HA -0.216 4.160 4.340 0.061 0.000 0.207 29 L C 2.302 179.143 176.870 -0.049 0.000 1.078 29 L CA 1.095 55.875 54.840 -0.100 0.000 0.749 29 L CB -0.535 41.474 42.059 -0.084 0.000 0.901 29 L HN 0.260 nan 8.230 nan 0.000 0.433 30 D N -0.208 120.168 120.400 -0.040 0.000 2.104 30 D HA -0.230 4.447 4.640 0.061 0.000 0.194 30 D C 2.309 178.614 176.300 0.008 0.000 0.994 30 D CA 1.452 55.443 54.000 -0.015 0.000 0.830 30 D CB -0.158 40.634 40.800 -0.014 0.000 0.959 30 D HN 0.275 nan 8.370 nan 0.000 0.452 31 M N 0.047 119.662 119.600 0.026 0.000 2.108 31 M HA -0.131 4.386 4.480 0.061 0.000 0.261 31 M C 2.419 178.771 176.300 0.086 0.000 1.066 31 M CA 0.847 56.194 55.300 0.078 0.000 1.107 31 M CB -0.261 32.430 32.600 0.151 0.000 1.356 31 M HN 0.051 nan 8.290 nan 0.000 0.406 32 L N -0.540 120.738 121.223 0.093 0.000 2.083 32 L HA -0.232 4.144 4.340 0.061 0.000 0.209 32 L C 2.540 179.416 176.870 0.010 0.000 1.083 32 L CA 1.418 56.289 54.840 0.052 0.000 0.752 32 L CB -0.308 41.763 42.059 0.020 0.000 0.899 32 L HN 0.295 nan 8.230 nan 0.000 0.433 33 T N -0.455 114.101 114.554 0.004 0.000 2.708 33 T HA -0.217 4.170 4.350 0.061 0.000 0.266 33 T C 1.780 176.483 174.700 0.005 0.000 1.037 33 T CA 1.651 63.751 62.100 -0.001 0.000 1.146 33 T CB -0.230 68.635 68.868 -0.005 0.000 0.865 33 T HN 0.413 nan 8.240 nan 0.000 0.435 34 N N 0.836 119.544 118.700 0.012 0.000 2.272 34 N HA -0.081 4.696 4.740 0.061 0.000 0.185 34 N C 1.895 177.412 175.510 0.011 0.000 1.014 34 N CA 1.437 54.495 53.050 0.014 0.000 0.870 34 N CB -0.184 38.316 38.487 0.021 0.000 0.975 34 N HN 0.456 nan 8.380 nan 0.000 0.433 35 A N 0.623 123.448 122.820 0.009 0.000 1.898 35 A HA 0.219 4.576 4.320 0.061 0.000 0.214 35 A C 2.416 179.997 177.584 -0.005 0.000 1.183 35 A CA 1.356 53.393 52.037 -0.001 0.000 0.622 35 A CB -0.852 18.138 19.000 -0.017 0.000 0.824 35 A HN 0.380 nan 8.150 nan 0.000 0.444 36 A N -0.533 122.283 122.820 -0.007 0.000 1.933 36 A HA -0.125 4.232 4.320 0.061 0.000 0.218 36 A C 2.372 179.956 177.584 -0.001 0.000 1.175 36 A CA 2.104 54.138 52.037 -0.005 0.000 0.628 36 A CB -1.076 17.920 19.000 -0.006 0.000 0.814 36 A HN 0.581 nan 8.150 nan 0.000 0.444 37 S N -0.119 115.582 115.700 0.001 0.000 2.407 37 S HA -0.270 4.237 4.470 0.061 0.000 0.244 37 S C 1.586 176.188 174.600 0.004 0.000 1.077 37 S CA 2.091 60.293 58.200 0.004 0.000 1.159 37 S CB -0.275 62.929 63.200 0.006 0.000 1.045 37 S HN 0.668 nan 8.310 nan 0.000 0.438 38 R N -0.151 120.352 120.500 0.004 0.000 2.694 38 R HA 0.354 4.731 4.340 0.061 0.000 0.334 38 R C 1.109 177.411 176.300 0.002 0.000 1.143 38 R CA 0.449 56.553 56.100 0.006 0.000 1.073 38 R CB 0.130 30.436 30.300 0.009 0.000 1.366 38 R HN 0.507 nan 8.270 nan 0.000 0.577 39 G N 0.417 109.217 108.800 0.001 0.000 2.155 39 G HA2 -0.276 3.721 3.960 0.061 0.000 0.257 39 G HA3 -0.276 3.721 3.960 0.061 0.000 0.257 39 G C 0.311 175.209 174.900 -0.003 0.000 0.983 39 G CA 0.077 45.176 45.100 -0.001 0.000 0.676 39 G HN 0.219 nan 8.290 nan 0.000 0.528 40 V N 0.138 120.050 119.914 -0.004 0.000 2.655 40 V HA 0.172 4.329 4.120 0.061 0.000 0.300 40 V C 1.371 177.467 176.094 0.004 0.000 1.044 40 V CA 1.246 63.544 62.300 -0.003 0.000 1.095 40 V CB 1.202 33.016 31.823 -0.014 0.000 0.952 40 V HN 0.506 nan 8.190 nan 0.000 0.485 41 N N 2.593 121.308 118.700 0.025 0.000 2.348 41 N HA 0.266 5.043 4.740 0.061 0.000 0.183 41 N C -0.527 175.052 175.510 0.116 0.000 1.094 41 N CA 0.092 53.173 53.050 0.052 0.000 0.885 41 N CB 0.644 39.159 38.487 0.047 0.000 1.065 41 N HN 0.572 nan 8.380 nan 0.000 0.472 42 F N 0.912 120.826 119.950 -0.060 0.000 2.622 42 F HA 0.502 5.066 4.527 0.062 0.000 0.318 42 F C -1.974 173.762 175.800 -0.106 0.000 1.135 42 F CA -1.066 56.894 58.000 -0.068 0.000 1.015 42 F CB 1.459 40.415 39.000 -0.074 0.000 1.275 42 F HN -0.284 nan 8.300 nan 0.000 0.457 43 I N 6.402 126.637 120.570 -0.557 0.000 2.498 43 I HA 0.619 4.826 4.170 0.061 0.000 0.290 43 I C -1.489 174.286 176.117 -0.571 0.000 1.032 43 I CA -0.884 60.142 61.300 -0.457 0.000 1.073 43 I CB 1.709 39.365 38.000 -0.572 0.000 1.251 43 I HN 0.373 nan 8.210 nan 0.000 0.426 44 V N 7.780 127.507 119.914 -0.311 0.000 2.383 44 V HA 0.393 4.550 4.120 0.061 0.000 0.275 44 V C -0.433 175.491 176.094 -0.283 0.000 1.036 44 V CA -0.278 61.922 62.300 -0.167 0.000 0.889 44 V CB 0.964 32.818 31.823 0.053 0.000 0.985 44 V HN 0.411 nan 8.190 nan 0.000 0.459 45 F N 5.266 125.257 119.950 0.068 0.000 2.483 45 F HA 0.642 5.205 4.527 0.061 0.000 0.329 45 F C -1.896 173.927 175.800 0.037 0.000 1.064 45 F CA -2.726 55.298 58.000 0.040 0.000 0.986 45 F CB 1.113 40.137 39.000 0.040 0.000 1.218 45 F HN 0.301 nan 8.300 nan 0.000 0.484 46 P HA -0.018 nan 4.420 nan 0.000 0.272 46 P C -0.749 176.624 177.300 0.121 0.000 1.248 46 P CA -0.367 62.789 63.100 0.092 0.000 0.799 46 P CB 0.377 32.089 31.700 0.021 0.000 0.997 47 E N 1.328 121.582 120.200 0.090 0.000 2.344 47 E HA 0.076 4.463 4.350 0.061 0.000 0.270 47 E C -0.139 176.552 176.600 0.152 0.000 1.021 47 E CA -0.279 56.196 56.400 0.124 0.000 0.887 47 E CB -0.348 29.440 29.700 0.146 0.000 0.997 47 E HN 0.332 nan 8.360 nan 0.000 0.429 48 L N 2.986 124.309 121.223 0.167 0.000 3.660 48 L HA -0.312 4.065 4.340 0.061 0.000 0.440 48 L C 1.032 178.027 176.870 0.208 0.000 1.262 48 L CA 0.321 55.291 54.840 0.217 0.000 0.837 48 L CB -1.622 40.594 42.059 0.262 0.000 1.689 48 L HN 0.700 nan 8.230 nan 0.000 0.890 49 A N -0.374 122.555 122.820 0.181 0.000 2.216 49 A HA 0.084 4.441 4.320 0.061 0.000 0.214 49 A C 1.753 179.390 177.584 0.089 0.000 1.160 49 A CA 1.304 53.408 52.037 0.112 0.000 0.725 49 A CB -0.149 18.897 19.000 0.077 0.000 0.784 49 A HN 0.614 nan 8.150 nan 0.000 0.472 50 L N -0.376 120.933 121.223 0.143 0.000 2.607 50 L HA 0.156 4.533 4.340 0.061 0.000 0.228 50 L C 0.989 177.944 176.870 0.142 0.000 1.123 50 L CA 0.604 55.511 54.840 0.113 0.000 0.890 50 L CB -0.143 41.985 42.059 0.116 0.000 1.103 50 L HN 0.539 nan 8.230 nan 0.000 0.468 51 T N -6.122 108.552 114.554 0.199 0.000 2.731 51 T HA 0.213 4.600 4.350 0.061 0.000 0.300 51 T C -0.142 174.719 174.700 0.269 0.000 1.283 51 T CA -0.503 61.755 62.100 0.263 0.000 1.005 51 T CB 1.854 70.957 68.868 0.390 0.000 1.420 51 T HN -0.212 nan 8.240 nan 0.000 0.503 52 T N 0.183 114.925 114.554 0.314 0.000 2.734 52 T HA 0.305 4.692 4.350 0.061 0.000 0.314 52 T C -0.435 174.414 174.700 0.248 0.000 1.057 52 T CA -0.313 61.956 62.100 0.282 0.000 1.047 52 T CB -0.365 68.738 68.868 0.392 0.000 0.991 52 T HN 0.477 nan 8.240 nan 0.000 0.540 53 F N 5.454 125.382 119.950 -0.036 0.000 2.651 53 F HA 0.232 4.795 4.527 0.060 0.000 0.347 53 F C 0.889 176.495 175.800 -0.323 0.000 1.284 53 F CA -1.634 56.268 58.000 -0.165 0.000 1.175 53 F CB -1.044 37.826 39.000 -0.216 0.000 1.542 53 F HN 0.630 nan 8.300 nan 0.000 0.661 54 F N 2.849 122.472 119.950 -0.545 0.000 2.250 54 F HA 0.038 4.602 4.527 0.062 0.000 0.301 54 F C -1.184 174.451 175.800 -0.274 0.000 1.077 54 F CA 0.083 57.788 58.000 -0.493 0.000 1.348 54 F CB -2.419 35.937 39.000 -1.073 0.000 1.040 54 F HN 0.174 nan 8.300 nan 0.000 0.509 55 P HA -0.166 nan 4.420 nan 0.000 0.229 55 P C 1.315 178.536 177.300 -0.133 0.000 1.150 55 P CA 1.218 64.085 63.100 -0.388 0.000 0.765 55 P CB -0.332 30.960 31.700 -0.681 0.000 0.783 56 R N -0.914 119.386 120.500 -0.333 0.000 2.148 56 R HA -0.078 4.299 4.340 0.061 0.000 0.227 56 R C 0.211 176.370 176.300 -0.235 0.000 1.103 56 R CA 0.845 56.772 56.100 -0.288 0.000 0.983 56 R CB -0.026 29.874 30.300 -0.667 0.000 0.874 56 R HN 0.156 nan 8.270 nan 0.000 0.451 57 W N 0.363 121.731 121.300 0.113 0.000 2.578 57 W HA 0.258 4.955 4.660 0.062 0.000 0.346 57 W C -0.176 176.346 176.519 0.004 0.000 1.075 57 W CA -0.916 56.405 57.345 -0.040 0.000 1.233 57 W CB 0.293 29.520 29.460 -0.388 0.000 1.358 57 W HN 0.038 nan 8.180 nan 0.000 0.574 58 H N 1.936 121.120 119.070 0.190 0.000 2.723 58 H HA 0.224 4.817 4.556 0.061 0.000 0.294 58 H C -1.403 173.925 175.328 -0.000 0.000 1.079 58 H CA -0.016 56.161 56.048 0.216 0.000 1.411 58 H CB 0.166 30.063 29.762 0.225 0.000 1.439 58 H HN 0.150 nan 8.280 nan 0.000 0.474 59 F N 3.584 123.491 119.950 -0.071 0.000 2.385 59 F HA 0.075 4.639 4.527 0.061 0.000 0.360 59 F C 1.752 177.452 175.800 -0.167 0.000 1.122 59 F CA -0.437 57.525 58.000 -0.064 0.000 1.090 59 F CB 1.875 40.843 39.000 -0.052 0.000 1.150 59 F HN 0.544 nan 8.300 nan 0.000 0.472 60 T N -2.417 112.202 114.554 0.110 0.000 3.044 60 T HA -0.020 4.367 4.350 0.061 0.000 0.255 60 T C 0.396 175.151 174.700 0.092 0.000 1.073 60 T CA 0.120 62.281 62.100 0.102 0.000 1.125 60 T CB -0.054 68.888 68.868 0.123 0.000 0.908 60 T HN 0.333 nan 8.240 nan 0.000 0.480 61 D N 1.629 122.100 120.400 0.118 0.000 2.339 61 D HA 0.185 4.861 4.640 0.061 0.000 0.241 61 D C 0.904 177.219 176.300 0.025 0.000 1.183 61 D CA -0.281 53.759 54.000 0.066 0.000 0.859 61 D CB 1.357 42.201 40.800 0.073 0.000 1.067 61 D HN 0.346 nan 8.370 nan 0.000 0.484 62 E N 2.717 122.907 120.200 -0.017 0.000 2.150 62 E HA -0.173 4.214 4.350 0.061 0.000 0.193 62 E C 1.542 178.068 176.600 -0.122 0.000 0.985 62 E CA 0.840 57.199 56.400 -0.069 0.000 0.814 62 E CB 0.235 29.896 29.700 -0.065 0.000 0.752 62 E HN 0.587 nan 8.360 nan 0.000 0.466 63 A N 0.933 123.691 122.820 -0.103 0.000 1.929 63 A HA -0.157 4.200 4.320 0.061 0.000 0.216 63 A C 2.058 179.533 177.584 -0.181 0.000 1.176 63 A CA 1.102 53.061 52.037 -0.130 0.000 0.628 63 A CB -0.298 18.643 19.000 -0.098 0.000 0.816 63 A HN 0.208 nan 8.150 nan 0.000 0.444 64 E N -0.433 119.667 120.200 -0.167 0.000 2.152 64 E HA -0.135 4.252 4.350 0.061 0.000 0.192 64 E C 1.963 178.317 176.600 -0.410 0.000 0.983 64 E CA 1.139 57.396 56.400 -0.239 0.000 0.818 64 E CB -0.120 29.530 29.700 -0.083 0.000 0.758 64 E HN 0.504 nan 8.360 nan 0.000 0.467 65 L N 1.663 122.632 121.223 -0.424 0.000 2.017 65 L HA -0.169 4.207 4.340 0.061 0.000 0.208 65 L C 1.584 178.293 176.870 -0.268 0.000 1.073 65 L CA 2.009 56.510 54.840 -0.565 0.000 0.745 65 L CB -0.496 41.269 42.059 -0.490 0.000 0.894 65 L HN -0.080 nan 8.230 nan 0.000 0.432 66 D N -0.472 119.764 120.400 -0.274 0.000 2.182 66 D HA -0.183 4.494 4.640 0.061 0.000 0.201 66 D C 2.481 178.697 176.300 -0.140 0.000 0.986 66 D CA 1.438 55.291 54.000 -0.244 0.000 0.847 66 D CB -0.213 40.442 40.800 -0.243 0.000 0.942 66 D HN 0.640 nan 8.370 nan 0.000 0.467 67 S N -0.338 115.175 115.700 -0.311 0.000 2.419 67 S HA -0.175 4.332 4.470 0.061 0.000 0.235 67 S C 1.690 176.021 174.600 -0.449 0.000 1.019 67 S CA 0.568 58.519 58.200 -0.414 0.000 0.982 67 S CB -0.855 61.997 63.200 -0.579 0.000 0.789 67 S HN 0.240 nan 8.310 nan 0.000 0.490 68 F N 0.738 120.489 119.950 -0.331 0.000 2.816 68 F HA 0.370 4.934 4.527 0.062 0.000 0.302 68 F C 0.287 175.817 175.800 -0.450 0.000 1.178 68 F CA -0.433 57.244 58.000 -0.538 0.000 1.421 68 F CB -0.327 37.894 39.000 -1.299 0.000 1.114 68 F HN 0.143 nan 8.300 nan 0.000 0.573 69 Y N -0.140 120.082 120.300 -0.129 0.000 2.549 69 Y HA 0.424 5.010 4.550 0.061 0.000 0.339 69 Y C 0.294 176.226 175.900 0.053 0.000 1.053 69 Y CA -1.791 56.320 58.100 0.017 0.000 1.105 69 Y CB 0.858 39.318 38.460 -0.001 0.000 1.258 69 Y HN -0.196 nan 8.280 nan 0.000 0.478 70 E N 0.323 120.714 120.200 0.318 0.000 2.175 70 E HA 0.204 4.591 4.350 0.061 0.000 0.278 70 E C 0.269 176.984 176.600 0.191 0.000 0.969 70 E CA -0.143 56.380 56.400 0.205 0.000 0.796 70 E CB 1.478 31.284 29.700 0.176 0.000 1.104 70 E HN 0.779 nan 8.360 nan 0.000 0.395 71 T N -0.888 113.721 114.554 0.092 0.000 3.060 71 T HA 0.099 4.486 4.350 0.061 0.000 0.249 71 T C 0.320 175.047 174.700 0.045 0.000 1.079 71 T CA -0.019 62.120 62.100 0.065 0.000 1.013 71 T CB 0.052 68.931 68.868 0.018 0.000 0.975 71 T HN 0.550 nan 8.240 nan 0.000 0.518 72 E N 0.035 120.247 120.200 0.020 0.000 2.407 72 E HA 0.610 4.997 4.350 0.061 0.000 0.279 72 E C -1.641 174.901 176.600 -0.097 0.000 1.012 72 E CA -1.267 55.119 56.400 -0.024 0.000 0.800 72 E CB 1.396 31.066 29.700 -0.050 0.000 1.276 72 E HN 0.055 nan 8.360 nan 0.000 0.452 73 M N 2.591 122.110 119.600 -0.135 0.000 2.124 73 M HA 0.413 4.930 4.480 0.061 0.000 0.280 73 M C -2.849 173.234 176.300 -0.362 0.000 0.954 73 M CA -1.987 53.160 55.300 -0.256 0.000 0.958 73 M CB 1.691 34.139 32.600 -0.253 0.000 1.611 73 M HN 0.499 nan 8.290 nan 0.000 0.449 74 P HA 0.575 nan 4.420 nan 0.000 0.284 74 P C -0.138 176.993 177.300 -0.283 0.000 1.258 74 P CA -0.331 62.469 63.100 -0.500 0.000 0.824 74 P CB 1.153 32.378 31.700 -0.792 0.000 1.038 75 G N 1.260 109.947 108.800 -0.188 0.000 2.525 75 G HA2 0.346 4.343 3.960 0.061 0.000 0.287 75 G HA3 0.346 4.343 3.960 0.061 0.000 0.287 75 G C -1.594 173.241 174.900 -0.109 0.000 1.350 75 G CA -1.086 43.940 45.100 -0.124 0.000 1.039 75 G HN 0.281 nan 8.290 nan 0.000 0.513 76 P HA -0.136 nan 4.420 nan 0.000 0.213 76 P C 2.088 179.356 177.300 -0.054 0.000 1.170 76 P CA 1.879 64.941 63.100 -0.063 0.000 0.902 76 P CB -0.288 31.381 31.700 -0.052 0.000 0.789 77 V N -0.556 119.328 119.914 -0.049 0.000 2.469 77 V HA -0.164 3.993 4.120 0.061 0.000 0.251 77 V C 2.663 178.737 176.094 -0.033 0.000 1.064 77 V CA 1.818 64.094 62.300 -0.040 0.000 1.066 77 V CB -1.573 30.227 31.823 -0.039 0.000 0.667 77 V HN -0.059 nan 8.190 nan 0.000 0.461 78 V N -0.438 119.454 119.914 -0.036 0.000 2.992 78 V HA 0.004 4.161 4.120 0.061 0.000 0.250 78 V C 2.513 178.648 176.094 0.067 0.000 1.090 78 V CA 1.241 63.545 62.300 0.007 0.000 1.101 78 V CB -0.657 31.169 31.823 0.005 0.000 0.743 78 V HN 0.412 nan 8.190 nan 0.000 0.468 79 R N 1.151 121.637 120.500 -0.022 0.000 2.133 79 R HA -0.165 4.212 4.340 0.061 0.000 0.247 79 R C -0.224 176.129 176.300 0.088 0.000 1.151 79 R CA 2.178 58.270 56.100 -0.012 0.000 0.971 79 R CB -1.146 29.113 30.300 -0.068 0.000 0.866 79 R HN 0.473 nan 8.270 nan 0.000 0.447 80 P HA -0.161 nan 4.420 nan 0.000 0.218 80 P C 1.341 178.653 177.300 0.021 0.000 1.149 80 P CA 0.898 64.014 63.100 0.027 0.000 0.817 80 P CB -0.143 31.553 31.700 -0.006 0.000 0.785 81 L N -1.305 119.924 121.223 0.010 0.000 2.042 81 L HA -0.124 4.253 4.340 0.061 0.000 0.210 81 L C 2.308 179.103 176.870 -0.125 0.000 1.076 81 L CA 1.921 56.691 54.840 -0.115 0.000 0.749 81 L CB -1.456 40.480 42.059 -0.204 0.000 0.893 81 L HN -0.249 nan 8.230 nan 0.000 0.432 82 F N 0.599 120.498 119.950 -0.085 0.000 2.051 82 F HA -0.173 4.390 4.527 0.061 0.000 0.296 82 F C 2.554 178.373 175.800 0.032 0.000 1.122 82 F CA 2.003 60.034 58.000 0.051 0.000 1.201 82 F CB -0.822 38.237 39.000 0.098 0.000 0.978 82 F HN 0.140 nan 8.300 nan 0.000 0.472 83 E N -0.429 119.892 120.200 0.202 0.000 2.070 83 E HA -0.217 4.170 4.350 0.061 0.000 0.197 83 E C 2.083 178.718 176.600 0.059 0.000 1.004 83 E CA 2.225 58.690 56.400 0.109 0.000 0.805 83 E CB -0.337 29.402 29.700 0.066 0.000 0.744 83 E HN 0.345 nan 8.360 nan 0.000 0.451 84 T N 0.838 115.405 114.554 0.023 0.000 2.555 84 T HA -0.278 4.109 4.350 0.061 0.000 0.264 84 T C 2.017 176.715 174.700 -0.004 0.000 1.083 84 T CA 1.655 63.751 62.100 -0.006 0.000 1.179 84 T CB -0.641 68.205 68.868 -0.038 0.000 0.863 84 T HN 0.323 nan 8.240 nan 0.000 0.412 85 A N 1.590 124.392 122.820 -0.031 0.000 1.986 85 A HA 0.015 4.372 4.320 0.061 0.000 0.220 85 A C 2.636 180.243 177.584 0.038 0.000 1.171 85 A CA 2.134 54.162 52.037 -0.015 0.000 0.640 85 A CB -1.206 17.763 19.000 -0.051 0.000 0.811 85 A HN 0.595 nan 8.150 nan 0.000 0.451 86 A N 0.340 123.200 122.820 0.067 0.000 2.019 86 A HA -0.158 4.199 4.320 0.061 0.000 0.219 86 A C 1.982 179.592 177.584 0.043 0.000 1.164 86 A CA 1.771 53.849 52.037 0.069 0.000 0.644 86 A CB -0.468 18.589 19.000 0.096 0.000 0.805 86 A HN 0.855 nan 8.150 nan 0.000 0.449 87 E N -0.244 119.975 120.200 0.032 0.000 2.102 87 E HA 0.035 4.422 4.350 0.061 0.000 0.190 87 E C 1.468 178.077 176.600 0.015 0.000 0.971 87 E CA 0.402 56.815 56.400 0.022 0.000 0.821 87 E CB -0.509 29.202 29.700 0.017 0.000 0.777 87 E HN 0.479 nan 8.360 nan 0.000 0.460 88 L N 1.535 122.763 121.223 0.009 0.000 2.700 88 L HA 0.086 4.463 4.340 0.061 0.000 0.240 88 L C 1.104 177.979 176.870 0.008 0.000 1.162 88 L CA 0.497 55.339 54.840 0.004 0.000 0.874 88 L CB -1.003 41.052 42.059 -0.006 0.000 1.001 88 L HN 0.467 nan 8.230 nan 0.000 0.447 89 G N 1.757 110.566 108.800 0.016 0.000 2.421 89 G HA2 -0.300 3.696 3.960 0.061 0.000 0.300 89 G HA3 -0.300 3.696 3.960 0.061 0.000 0.300 89 G C -0.022 174.890 174.900 0.020 0.000 0.974 89 G CA 0.275 45.388 45.100 0.021 0.000 1.062 89 G HN 0.446 nan 8.290 nan 0.000 0.514 90 I N 0.811 121.390 120.570 0.015 0.000 2.448 90 I HA 0.430 4.637 4.170 0.061 0.000 0.281 90 I C 1.095 177.198 176.117 -0.024 0.000 1.027 90 I CA -0.645 60.652 61.300 -0.006 0.000 1.111 90 I CB 1.593 39.574 38.000 -0.032 0.000 1.236 90 I HN 0.208 nan 8.210 nan 0.000 0.452 91 G N 5.661 114.425 108.800 -0.061 0.000 2.554 91 G HA2 0.380 4.376 3.960 0.061 0.000 0.238 91 G HA3 0.380 4.376 3.960 0.061 0.000 0.238 91 G C -0.734 173.667 174.900 -0.832 0.000 1.259 91 G CA 0.081 45.037 45.100 -0.240 0.000 0.843 91 G HN 0.601 nan 8.290 nan 0.000 0.582 92 F N -0.704 118.625 119.950 -1.035 0.000 2.685 92 F HA 0.631 5.195 4.527 0.062 0.000 0.315 92 F C -0.898 174.551 175.800 -0.585 0.000 1.126 92 F CA -1.747 55.578 58.000 -1.125 0.000 0.950 92 F CB 1.898 40.567 39.000 -0.551 0.000 1.360 92 F HN 0.406 nan 8.300 nan 0.000 0.469 93 N N 1.958 120.562 118.700 -0.159 0.000 2.407 93 N HA 0.506 5.283 4.740 0.061 0.000 0.277 93 N C -2.169 173.522 175.510 0.302 0.000 0.995 93 N CA -0.374 52.739 53.050 0.104 0.000 0.903 93 N CB 1.816 40.419 38.487 0.192 0.000 1.218 93 N HN 0.872 nan 8.380 nan 0.000 0.487 94 L N 2.676 124.105 121.223 0.344 0.000 2.362 94 L HA 0.794 5.171 4.340 0.061 0.000 0.275 94 L C -0.052 177.057 176.870 0.399 0.000 0.998 94 L CA -0.517 54.603 54.840 0.467 0.000 0.820 94 L CB 1.702 44.101 42.059 0.566 0.000 1.270 94 L HN 0.548 nan 8.230 nan 0.000 0.415 95 G N 3.852 112.853 108.800 0.335 0.000 2.356 95 G HA2 0.577 4.574 3.960 0.061 0.000 0.322 95 G HA3 0.577 4.574 3.960 0.061 0.000 0.322 95 G C -1.706 173.399 174.900 0.342 0.000 1.125 95 G CA -0.213 45.039 45.100 0.253 0.000 0.885 95 G HN 0.873 nan 8.290 nan 0.000 0.467 96 Y N -0.939 119.442 120.300 0.135 0.000 2.641 96 Y HA 0.731 5.319 4.550 0.063 0.000 0.333 96 Y C -0.331 175.661 175.900 0.153 0.000 1.174 96 Y CA -1.863 56.324 58.100 0.145 0.000 1.057 96 Y CB 0.834 39.382 38.460 0.148 0.000 1.322 96 Y HN 0.838 nan 8.280 nan 0.000 0.457 97 A N 1.831 124.790 122.820 0.231 0.000 2.320 97 A HA 0.500 4.857 4.320 0.061 0.000 0.287 97 A C -0.403 177.399 177.584 0.363 0.000 1.181 97 A CA -0.377 51.789 52.037 0.214 0.000 0.831 97 A CB 0.435 19.448 19.000 0.021 0.000 1.102 97 A HN 0.737 nan 8.150 nan 0.000 0.513 98 E N 2.142 122.597 120.200 0.424 0.000 2.171 98 E HA 0.539 4.926 4.350 0.061 0.000 0.271 98 E C -1.903 175.004 176.600 0.512 0.000 0.916 98 E CA -0.659 56.017 56.400 0.460 0.000 0.774 98 E CB 1.277 31.152 29.700 0.292 0.000 1.128 98 E HN 0.547 nan 8.360 nan 0.000 0.403 99 L N 5.755 127.196 121.223 0.364 0.000 2.349 99 L HA 0.556 4.933 4.340 0.061 0.000 0.278 99 L C -1.675 175.267 176.870 0.121 0.000 0.996 99 L CA -0.701 54.228 54.840 0.149 0.000 0.825 99 L CB 1.656 43.718 42.059 0.005 0.000 1.243 99 L HN 0.387 nan 8.230 nan 0.000 0.412 100 V N 5.993 125.959 119.914 0.088 0.000 2.808 100 V HA 0.653 4.809 4.120 0.061 0.000 0.308 100 V C -1.330 174.784 176.094 0.033 0.000 1.099 100 V CA -0.471 61.883 62.300 0.089 0.000 0.920 100 V CB 2.568 34.491 31.823 0.166 0.000 1.014 100 V HN 0.475 nan 8.190 nan 0.000 0.425 101 V N 6.397 126.323 119.914 0.019 0.000 2.394 101 V HA 0.616 4.773 4.120 0.061 0.000 0.282 101 V C -0.233 175.870 176.094 0.015 0.000 1.031 101 V CA -0.407 61.893 62.300 -0.000 0.000 0.881 101 V CB 1.392 33.206 31.823 -0.016 0.000 0.982 101 V HN 0.944 nan 8.190 nan 0.000 0.451 102 E N 2.984 123.192 120.200 0.014 0.000 2.260 102 E HA 0.485 4.872 4.350 0.061 0.000 0.266 102 E C 0.553 177.159 176.600 0.010 0.000 0.887 102 E CA -0.534 55.879 56.400 0.021 0.000 0.777 102 E CB 1.942 31.667 29.700 0.041 0.000 1.205 102 E HN 0.965 nan 8.360 nan 0.000 0.414 103 G N 2.211 111.015 108.800 0.007 0.000 2.395 103 G HA2 -0.234 3.763 3.960 0.061 0.000 0.300 103 G HA3 -0.234 3.763 3.960 0.061 0.000 0.300 103 G C 0.923 175.822 174.900 -0.003 0.000 0.998 103 G CA 0.962 46.064 45.100 0.003 0.000 1.046 103 G HN 1.176 nan 8.290 nan 0.000 0.513 104 G N -3.394 105.402 108.800 -0.008 0.000 2.199 104 G HA2 -0.031 3.966 3.960 0.061 0.000 0.254 104 G HA3 -0.031 3.966 3.960 0.061 0.000 0.254 104 G C 0.358 175.246 174.900 -0.021 0.000 0.982 104 G CA 0.471 45.563 45.100 -0.013 0.000 0.632 104 G HN 1.725 nan 8.290 nan 0.000 0.529 105 V N 0.489 120.390 119.914 -0.021 0.000 2.483 105 V HA 0.584 4.741 4.120 0.061 0.000 0.295 105 V C 0.447 176.512 176.094 -0.048 0.000 1.035 105 V CA -0.877 61.402 62.300 -0.034 0.000 0.896 105 V CB 1.879 33.684 31.823 -0.030 0.000 0.986 105 V HN 0.255 nan 8.190 nan 0.000 0.447 106 K N 4.509 124.866 120.400 -0.072 0.000 2.266 106 K HA 0.424 4.781 4.320 0.061 0.000 0.274 106 K C -0.271 176.244 176.600 -0.141 0.000 1.090 106 K CA -0.444 55.783 56.287 -0.099 0.000 0.925 106 K CB 0.408 32.840 32.500 -0.115 0.000 1.225 106 K HN 0.627 nan 8.250 nan 0.000 0.458 107 R N 3.322 123.733 120.500 -0.149 0.000 2.368 107 R HA 0.347 4.724 4.340 0.061 0.000 0.302 107 R C -0.388 175.716 176.300 -0.326 0.000 1.002 107 R CA -0.626 55.304 56.100 -0.284 0.000 0.929 107 R CB 1.464 31.600 30.300 -0.273 0.000 1.073 107 R HN 0.377 nan 8.270 nan 0.000 0.464 108 R N 2.762 123.012 120.500 -0.417 0.000 2.393 108 R HA 0.405 4.782 4.340 0.061 0.000 0.315 108 R C -1.140 175.121 176.300 -0.066 0.000 0.952 108 R CA -0.453 55.575 56.100 -0.120 0.000 0.842 108 R CB 1.158 31.429 30.300 -0.048 0.000 1.163 108 R HN 0.351 nan 8.270 nan 0.000 0.450 109 F N 0.678 120.895 119.950 0.445 0.000 2.563 109 F HA 0.311 4.874 4.527 0.060 0.000 0.316 109 F C 0.321 176.154 175.800 0.055 0.000 1.076 109 F CA -1.139 57.000 58.000 0.231 0.000 0.921 109 F CB 1.715 40.720 39.000 0.008 0.000 1.209 109 F HN 0.319 nan 8.300 nan 0.000 0.462 110 N N 1.528 120.052 118.700 -0.293 0.000 2.439 110 N HA 0.297 5.074 4.740 0.061 0.000 0.249 110 N C -1.188 174.105 175.510 -0.361 0.000 1.003 110 N CA 0.211 52.820 53.050 -0.735 0.000 0.942 110 N CB 0.839 38.633 38.487 -1.155 0.000 1.115 110 N HN 0.612 nan 8.380 nan 0.000 0.505 111 T N 1.207 115.545 114.554 -0.361 0.000 2.908 111 T HA 0.607 4.994 4.350 0.061 0.000 0.290 111 T C -0.463 174.032 174.700 -0.340 0.000 1.034 111 T CA -0.651 61.199 62.100 -0.416 0.000 1.010 111 T CB 1.251 69.768 68.868 -0.585 0.000 1.068 111 T HN 0.553 nan 8.240 nan 0.000 0.481 112 S N 1.282 116.910 115.700 -0.121 0.000 2.588 112 S HA 0.858 5.365 4.470 0.061 0.000 0.275 112 S C -1.017 173.661 174.600 0.129 0.000 1.130 112 S CA -1.021 57.215 58.200 0.060 0.000 0.855 112 S CB 1.117 64.387 63.200 0.117 0.000 1.116 112 S HN 0.866 nan 8.310 nan 0.000 0.472 113 I N -0.967 119.715 120.570 0.186 0.000 2.730 113 I HA 0.623 4.830 4.170 0.061 0.000 0.298 113 I C -1.499 174.620 176.117 0.002 0.000 1.089 113 I CA -1.423 59.941 61.300 0.106 0.000 1.041 113 I CB 1.727 39.835 38.000 0.179 0.000 1.235 113 I HN 0.590 nan 8.210 nan 0.000 0.423 114 L N 5.614 126.794 121.223 -0.071 0.000 2.264 114 L HA 0.563 4.940 4.340 0.061 0.000 0.289 114 L C -0.511 176.225 176.870 -0.223 0.000 1.044 114 L CA -0.855 53.933 54.840 -0.087 0.000 0.807 114 L CB 1.595 43.638 42.059 -0.027 0.000 1.192 114 L HN 0.427 nan 8.230 nan 0.000 0.425 115 V N 1.920 121.560 119.914 -0.456 0.000 2.435 115 V HA 0.280 4.437 4.120 0.061 0.000 0.290 115 V C -0.110 175.818 176.094 -0.277 0.000 1.030 115 V CA -0.896 61.097 62.300 -0.511 0.000 0.881 115 V CB 1.711 32.848 31.823 -1.143 0.000 0.983 115 V HN 0.780 nan 8.190 nan 0.000 0.445 116 D N 3.476 123.813 120.400 -0.106 0.000 2.478 116 D HA 0.208 4.884 4.640 0.061 0.000 0.274 116 D C 0.959 177.265 176.300 0.010 0.000 1.234 116 D CA -0.526 53.475 54.000 0.003 0.000 1.069 116 D CB 0.882 41.696 40.800 0.024 0.000 1.113 116 D HN 0.258 nan 8.370 nan 0.000 0.571 117 K N -0.788 119.639 120.400 0.044 0.000 2.002 117 K HA -0.098 4.259 4.320 0.061 0.000 0.209 117 K C 1.608 178.230 176.600 0.037 0.000 1.048 117 K CA 1.681 57.993 56.287 0.042 0.000 0.930 117 K CB -0.290 32.236 32.500 0.043 0.000 0.714 117 K HN 0.500 nan 8.250 nan 0.000 0.438 118 S N -0.134 115.586 115.700 0.034 0.000 3.009 118 S HA 0.102 4.609 4.470 0.061 0.000 0.243 118 S C 1.101 175.731 174.600 0.050 0.000 1.012 118 S CA 0.303 58.525 58.200 0.037 0.000 1.113 118 S CB -0.583 62.635 63.200 0.030 0.000 0.827 118 S HN 0.502 nan 8.310 nan 0.000 0.495 119 G N 1.205 110.041 108.800 0.060 0.000 2.200 119 G HA2 -0.361 3.636 3.960 0.061 0.000 0.268 119 G HA3 -0.361 3.636 3.960 0.061 0.000 0.268 119 G C 0.029 174.995 174.900 0.109 0.000 0.986 119 G CA 0.778 45.940 45.100 0.103 0.000 0.677 119 G HN 0.748 nan 8.290 nan 0.000 0.532 120 K N 0.922 121.353 120.400 0.052 0.000 2.285 120 K HA 0.448 4.805 4.320 0.061 0.000 0.286 120 K C 0.923 177.523 176.600 0.000 0.000 1.072 120 K CA -0.926 55.385 56.287 0.040 0.000 0.913 120 K CB 0.099 32.612 32.500 0.021 0.000 1.067 120 K HN 0.254 nan 8.250 nan 0.000 0.479 121 I N 6.025 126.613 120.570 0.030 0.000 2.872 121 I HA -0.153 4.054 4.170 0.061 0.000 0.287 121 I C 1.473 177.539 176.117 -0.085 0.000 1.197 121 I CA -0.051 61.234 61.300 -0.025 0.000 1.390 121 I CB 0.322 38.343 38.000 0.035 0.000 1.400 121 I HN 0.514 nan 8.210 nan 0.000 0.544 122 V N 3.193 123.014 119.914 -0.155 0.000 3.263 122 V HA 0.466 4.623 4.120 0.061 0.000 0.248 122 V C 0.861 176.665 176.094 -0.483 0.000 1.145 122 V CA 0.570 62.749 62.300 -0.201 0.000 1.107 122 V CB -0.049 31.699 31.823 -0.124 0.000 0.797 122 V HN 0.813 nan 8.190 nan 0.000 0.467 123 G N -0.274 108.131 108.800 -0.659 0.000 2.703 123 G HA2 0.543 4.540 3.960 0.061 0.000 0.294 123 G HA3 0.543 4.540 3.960 0.061 0.000 0.294 123 G C -1.784 172.796 174.900 -0.534 0.000 1.451 123 G CA -0.708 43.615 45.100 -1.295 0.000 0.869 123 G HN 0.207 nan 8.290 nan 0.000 0.516 124 K N -0.316 119.940 120.400 -0.240 0.000 2.267 124 K HA 0.739 5.096 4.320 0.061 0.000 0.246 124 K C -1.861 174.858 176.600 0.199 0.000 0.954 124 K CA -1.022 55.274 56.287 0.014 0.000 0.824 124 K CB 2.272 34.767 32.500 -0.008 0.000 1.167 124 K HN 0.575 nan 8.250 nan 0.000 0.431 125 Y N 1.490 121.787 120.300 -0.005 0.000 2.504 125 Y HA 0.461 5.046 4.550 0.058 0.000 0.344 125 Y C -1.633 174.178 175.900 -0.149 0.000 1.023 125 Y CA -0.794 57.276 58.100 -0.050 0.000 1.020 125 Y CB 1.715 40.179 38.460 0.008 0.000 1.282 125 Y HN 0.561 nan 8.280 nan 0.000 0.454 126 R N 4.213 124.034 120.500 -1.131 0.000 2.480 126 R HA 0.326 4.703 4.340 0.061 0.000 0.306 126 R C -1.165 174.395 176.300 -1.232 0.000 0.958 126 R CA -1.205 54.313 56.100 -0.971 0.000 0.861 126 R CB 1.847 31.636 30.300 -0.851 0.000 1.171 126 R HN 0.640 nan 8.270 nan 0.000 0.445 127 K N 3.362 123.326 120.400 -0.727 0.000 2.430 127 K HA -0.035 4.322 4.320 0.061 0.000 0.280 127 K C 0.572 177.006 176.600 -0.276 0.000 1.063 127 K CA 0.299 56.371 56.287 -0.359 0.000 1.071 127 K CB 0.392 32.820 32.500 -0.121 0.000 0.899 127 K HN 0.599 nan 8.250 nan 0.000 0.473 128 I N 3.081 123.521 120.570 -0.217 0.000 2.400 128 I HA -0.128 4.079 4.170 0.061 0.000 0.248 128 I C 0.237 176.140 176.117 -0.357 0.000 1.109 128 I CA 0.488 61.575 61.300 -0.355 0.000 1.425 128 I CB -0.036 37.624 38.000 -0.567 0.000 1.094 128 I HN 0.636 nan 8.210 nan 0.000 0.425 129 H N 1.910 120.954 119.070 -0.043 0.000 2.741 129 H HA 0.423 5.013 4.556 0.056 0.000 0.282 129 H C -0.698 174.626 175.328 -0.007 0.000 1.122 129 H CA -0.285 55.675 56.048 -0.147 0.000 1.293 129 H CB 0.283 29.812 29.762 -0.389 0.000 1.415 129 H HN 0.073 nan 8.280 nan 0.000 0.472 130 L N 6.341 127.606 121.223 0.069 0.000 2.265 130 L HA 0.348 4.725 4.340 0.061 0.000 0.288 130 L C -1.970 174.950 176.870 0.083 0.000 1.058 130 L CA -1.973 52.917 54.840 0.083 0.000 0.809 130 L CB 0.868 42.962 42.059 0.059 0.000 1.179 130 L HN 0.474 nan 8.230 nan 0.000 0.429 131 P HA 0.444 nan 4.420 nan 0.000 0.297 131 P C 0.334 177.536 177.300 -0.164 0.000 1.307 131 P CA 0.109 63.255 63.100 0.076 0.000 0.773 131 P CB 1.170 32.994 31.700 0.208 0.000 1.265 132 G N -0.294 108.459 108.800 -0.078 0.000 2.525 132 G HA2 -0.121 3.876 3.960 0.061 0.000 0.248 132 G HA3 -0.121 3.876 3.960 0.061 0.000 0.248 132 G C -0.658 174.257 174.900 0.025 0.000 1.238 132 G CA 0.469 45.514 45.100 -0.092 0.000 0.926 132 G HN 1.129 nan 8.290 nan 0.000 0.574 133 H N -2.232 116.785 119.070 -0.089 0.000 2.941 133 H HA 0.864 5.456 4.556 0.061 0.000 0.344 133 H C 0.811 176.096 175.328 -0.072 0.000 1.235 133 H CA -0.266 55.753 56.048 -0.049 0.000 1.149 133 H CB 1.689 31.431 29.762 -0.033 0.000 1.885 133 H HN 0.628 nan 8.280 nan 0.000 0.558 134 K N -0.514 119.913 120.400 0.046 0.000 2.214 134 K HA 0.061 4.418 4.320 0.061 0.000 0.201 134 K C 0.066 176.686 176.600 0.034 0.000 1.049 134 K CA 0.609 56.883 56.287 -0.021 0.000 0.978 134 K CB 0.507 33.019 32.500 0.020 0.000 0.842 134 K HN 0.722 nan 8.250 nan 0.000 0.474 135 E N -0.538 119.761 120.200 0.165 0.000 2.263 135 E HA 0.013 4.399 4.350 0.061 0.000 0.264 135 E C -1.065 175.716 176.600 0.302 0.000 0.923 135 E CA -1.007 55.517 56.400 0.207 0.000 0.802 135 E CB 0.507 30.297 29.700 0.151 0.000 1.228 135 E HN 0.071 nan 8.360 nan 0.000 0.417 136 Y N 1.290 121.674 120.300 0.140 0.000 2.810 136 Y HA -0.019 4.568 4.550 0.062 0.000 0.332 136 Y C -0.426 175.459 175.900 -0.025 0.000 1.243 136 Y CA 0.865 59.002 58.100 0.061 0.000 1.537 136 Y CB 0.551 38.880 38.460 -0.217 0.000 1.265 136 Y HN 0.460 nan 8.280 nan 0.000 0.572 137 E N 5.334 125.022 120.200 -0.854 0.000 2.186 137 E HA 0.391 4.778 4.350 0.061 0.000 0.255 137 E C 0.148 176.172 176.600 -0.959 0.000 0.881 137 E CA -0.145 55.780 56.400 -0.791 0.000 0.752 137 E CB 1.386 30.562 29.700 -0.875 0.000 1.176 137 E HN 0.876 nan 8.360 nan 0.000 0.421 138 A N 3.112 125.568 122.820 -0.606 0.000 1.972 138 A HA -0.222 4.135 4.320 0.061 0.000 0.219 138 A C 1.829 179.293 177.584 -0.200 0.000 1.169 138 A CA 1.253 53.103 52.037 -0.312 0.000 0.635 138 A CB -0.623 18.405 19.000 0.047 0.000 0.810 138 A HN 0.783 nan 8.150 nan 0.000 0.446 139 Y N 0.278 120.463 120.300 -0.191 0.000 2.639 139 Y HA 0.127 4.713 4.550 0.061 0.000 0.297 139 Y C 0.644 176.442 175.900 -0.170 0.000 1.151 139 Y CA 0.045 58.058 58.100 -0.144 0.000 1.335 139 Y CB -0.466 37.917 38.460 -0.130 0.000 0.994 139 Y HN 0.172 nan 8.280 nan 0.000 0.548 140 R N 2.484 122.539 120.500 -0.742 0.000 2.312 140 R HA 0.207 4.584 4.340 0.061 0.000 0.311 140 R C -1.680 174.414 176.300 -0.344 0.000 1.004 140 R CA -1.781 53.934 56.100 -0.642 0.000 0.902 140 R CB 0.617 30.441 30.300 -0.793 0.000 1.073 140 R HN 0.093 nan 8.270 nan 0.000 0.457 141 P HA -0.128 nan 4.420 nan 0.000 0.218 141 P C -0.307 177.005 177.300 0.021 0.000 1.149 141 P CA 1.309 64.338 63.100 -0.118 0.000 0.817 141 P CB 0.135 31.771 31.700 -0.107 0.000 0.785 142 F N -2.435 117.534 119.950 0.032 0.000 2.588 142 F HA 0.614 5.177 4.527 0.061 0.000 0.310 142 F C -0.229 175.593 175.800 0.036 0.000 1.082 142 F CA -1.746 56.278 58.000 0.039 0.000 0.929 142 F CB 0.454 39.469 39.000 0.025 0.000 1.254 142 F HN -0.370 nan 8.300 nan 0.000 0.455 143 Q N 1.148 121.132 119.800 0.306 0.000 2.317 143 Q HA 0.216 4.593 4.340 0.061 0.000 0.229 143 Q C -1.054 175.194 176.000 0.413 0.000 0.984 143 Q CA -0.188 55.800 55.803 0.309 0.000 0.911 143 Q CB 1.114 30.032 28.738 0.300 0.000 1.217 143 Q HN 1.019 nan 8.270 nan 0.000 0.501 144 H N 0.940 120.166 119.070 0.259 0.000 2.607 144 H HA 0.292 4.885 4.556 0.062 0.000 0.248 144 H C -0.464 174.639 175.328 -0.376 0.000 1.355 144 H CA -0.125 55.957 56.048 0.057 0.000 1.524 144 H CB -0.050 29.845 29.762 0.221 0.000 1.563 144 H HN 0.371 nan 8.280 nan 0.000 0.509 145 L N 3.470 124.504 121.223 -0.315 0.000 2.851 145 L HA 0.143 4.519 4.340 0.061 0.000 0.237 145 L C 1.698 178.230 176.870 -0.564 0.000 1.257 145 L CA 0.100 54.558 54.840 -0.637 0.000 1.061 145 L CB 0.083 41.707 42.059 -0.725 0.000 1.372 145 L HN 0.607 nan 8.230 nan 0.000 0.493 146 E N 0.537 120.540 120.200 -0.328 0.000 2.085 146 E HA -0.245 4.142 4.350 0.061 0.000 0.194 146 E C 1.670 178.263 176.600 -0.012 0.000 0.994 146 E CA 1.237 57.615 56.400 -0.037 0.000 0.801 146 E CB 0.131 29.861 29.700 0.050 0.000 0.743 146 E HN 0.461 nan 8.360 nan 0.000 0.453 147 K N 0.246 120.562 120.400 -0.140 0.000 2.209 147 K HA -0.151 4.206 4.320 0.061 0.000 0.204 147 K C 2.205 178.729 176.600 -0.126 0.000 1.048 147 K CA 0.722 56.957 56.287 -0.087 0.000 0.940 147 K CB -0.049 32.401 32.500 -0.084 0.000 0.729 147 K HN -0.000 nan 8.250 nan 0.000 0.451 148 R N -0.162 120.166 120.500 -0.288 0.000 2.080 148 R HA -0.068 4.309 4.340 0.061 0.000 0.222 148 R C 1.384 177.554 176.300 -0.217 0.000 1.107 148 R CA 1.064 56.975 56.100 -0.316 0.000 0.980 148 R CB 0.107 30.073 30.300 -0.556 0.000 0.879 148 R HN 0.145 nan 8.270 nan 0.000 0.439 149 Y N -1.148 119.033 120.300 -0.198 0.000 2.511 149 Y HA 0.235 4.823 4.550 0.062 0.000 0.279 149 Y C -0.275 175.285 175.900 -0.567 0.000 1.157 149 Y CA -0.153 57.730 58.100 -0.363 0.000 1.300 149 Y CB 0.259 38.452 38.460 -0.445 0.000 1.052 149 Y HN -0.124 nan 8.280 nan 0.000 0.529 150 F N -0.161 119.874 119.950 0.142 0.000 2.599 150 F HA 0.393 4.957 4.527 0.061 0.000 0.311 150 F C -0.111 175.670 175.800 -0.032 0.000 1.076 150 F CA -2.015 56.024 58.000 0.066 0.000 0.937 150 F CB 1.453 40.504 39.000 0.085 0.000 1.282 150 F HN -0.177 nan 8.300 nan 0.000 0.460 151 E N 1.402 121.654 120.200 0.087 0.000 2.222 151 E HA 0.608 4.994 4.350 0.061 0.000 0.272 151 E C -2.975 173.684 176.600 0.099 0.000 0.982 151 E CA -2.357 54.053 56.400 0.016 0.000 0.842 151 E CB 1.504 31.141 29.700 -0.106 0.000 1.144 151 E HN 0.139 nan 8.360 nan 0.000 0.397 152 P HA 0.037 nan 4.420 nan 0.000 0.265 152 P C 0.050 177.375 177.300 0.043 0.000 1.187 152 P CA 0.229 63.328 63.100 -0.001 0.000 0.766 152 P CB 0.534 32.186 31.700 -0.080 0.000 0.820 153 G N 2.167 110.897 108.800 -0.117 0.000 2.554 153 G HA2 0.099 4.096 3.960 0.061 0.000 0.238 153 G HA3 0.099 4.096 3.960 0.061 0.000 0.238 153 G C 0.334 175.083 174.900 -0.252 0.000 1.259 153 G CA -0.358 44.583 45.100 -0.265 0.000 0.843 153 G HN 0.602 nan 8.290 nan 0.000 0.582 154 D N 0.643 120.850 120.400 -0.322 0.000 2.424 154 D HA 0.023 4.699 4.640 0.061 0.000 0.220 154 D C 1.325 177.490 176.300 -0.225 0.000 1.150 154 D CA -0.107 53.773 54.000 -0.200 0.000 0.831 154 D CB 0.115 40.868 40.800 -0.078 0.000 0.981 154 D HN 0.342 nan 8.370 nan 0.000 0.500 155 L N -0.426 120.624 121.223 -0.288 0.000 2.693 155 L HA 0.371 4.748 4.340 0.061 0.000 0.235 155 L C 1.402 178.179 176.870 -0.155 0.000 1.127 155 L CA 0.096 54.823 54.840 -0.188 0.000 0.914 155 L CB 0.179 42.144 42.059 -0.156 0.000 1.193 155 L HN 0.238 nan 8.230 nan 0.000 0.502 156 G N 1.152 109.802 108.800 -0.250 0.000 2.569 156 G HA2 -0.319 3.678 3.960 0.061 0.000 0.259 156 G HA3 -0.319 3.678 3.960 0.061 0.000 0.259 156 G C -0.438 174.261 174.900 -0.334 0.000 1.263 156 G CA -0.210 44.720 45.100 -0.284 0.000 0.928 156 G HN 0.094 nan 8.290 nan 0.000 0.572 157 F N 2.673 122.656 119.950 0.054 0.000 2.366 157 F HA 0.455 5.014 4.527 0.053 0.000 0.357 157 F C -1.570 174.182 175.800 -0.079 0.000 1.107 157 F CA -1.376 56.632 58.000 0.013 0.000 1.208 157 F CB 1.716 40.691 39.000 -0.041 0.000 1.464 157 F HN 0.263 nan 8.300 nan 0.000 0.501 158 P HA 0.191 nan 4.420 nan 0.000 0.274 158 P C -0.551 176.535 177.300 -0.357 0.000 1.237 158 P CA -0.163 62.780 63.100 -0.263 0.000 0.793 158 P CB 2.206 33.624 31.700 -0.471 0.000 0.977 159 V N 2.837 122.495 119.914 -0.426 0.000 2.540 159 V HA 0.363 4.520 4.120 0.061 0.000 0.302 159 V C -0.744 175.107 176.094 -0.404 0.000 1.035 159 V CA -0.380 61.739 62.300 -0.302 0.000 0.873 159 V CB 1.107 32.853 31.823 -0.128 0.000 0.992 159 V HN 0.408 nan 8.190 nan 0.000 0.428 160 Y N 1.344 121.635 120.300 -0.014 0.000 2.446 160 Y HA 0.451 5.040 4.550 0.064 0.000 0.345 160 Y C 0.240 176.124 175.900 -0.026 0.000 0.984 160 Y CA -1.318 56.775 58.100 -0.013 0.000 1.058 160 Y CB 1.271 39.725 38.460 -0.010 0.000 1.220 160 Y HN 0.539 nan 8.280 nan 0.000 0.455 161 D N 2.622 123.107 120.400 0.142 0.000 2.363 161 D HA 0.169 4.845 4.640 0.061 0.000 0.263 161 D C -0.726 175.612 176.300 0.063 0.000 1.258 161 D CA 0.386 54.429 54.000 0.071 0.000 0.907 161 D CB 1.032 41.864 40.800 0.054 0.000 1.107 161 D HN 0.163 nan 8.370 nan 0.000 0.495 162 V N 4.267 124.194 119.914 0.021 0.000 2.313 162 V HA 0.121 4.277 4.120 0.061 0.000 0.278 162 V C 0.566 176.659 176.094 -0.001 0.000 1.017 162 V CA -0.687 61.618 62.300 0.008 0.000 0.823 162 V CB 1.119 32.932 31.823 -0.018 0.000 1.010 162 V HN 0.550 nan 8.190 nan 0.000 0.443 163 D N 4.328 124.738 120.400 0.017 0.000 4.100 163 D HA -0.314 4.363 4.640 0.061 0.000 0.138 163 D C 1.443 177.744 176.300 0.002 0.000 0.819 163 D CA 2.043 56.051 54.000 0.015 0.000 1.117 163 D CB -0.764 40.050 40.800 0.025 0.000 0.537 163 D HN 0.722 nan 8.370 nan 0.000 0.539 164 A N 0.591 123.405 122.820 -0.010 0.000 2.267 164 A HA 0.566 4.923 4.320 0.061 0.000 0.213 164 A C 0.796 178.365 177.584 -0.026 0.000 1.192 164 A CA 1.338 53.367 52.037 -0.014 0.000 0.851 164 A CB 0.169 19.161 19.000 -0.014 0.000 0.881 164 A HN 0.656 nan 8.150 nan 0.000 0.494 165 A N 0.640 123.432 122.820 -0.047 0.000 2.317 165 A HA 0.575 4.932 4.320 0.061 0.000 0.327 165 A C -0.289 177.266 177.584 -0.049 0.000 1.178 165 A CA -0.705 51.293 52.037 -0.064 0.000 0.817 165 A CB 0.396 19.320 19.000 -0.127 0.000 1.189 165 A HN 0.320 nan 8.150 nan 0.000 0.489 166 K N 2.820 123.205 120.400 -0.026 0.000 2.338 166 K HA 0.370 4.727 4.320 0.061 0.000 0.290 166 K C -0.773 175.809 176.600 -0.029 0.000 1.069 166 K CA 0.576 56.855 56.287 -0.013 0.000 0.941 166 K CB 0.403 32.901 32.500 -0.005 0.000 1.023 166 K HN 0.698 nan 8.250 nan 0.000 0.477 167 M N 1.810 121.392 119.600 -0.030 0.000 2.311 167 M HA 0.357 4.874 4.480 0.061 0.000 0.325 167 M C 0.263 176.554 176.300 -0.014 0.000 1.061 167 M CA -0.785 54.481 55.300 -0.057 0.000 0.957 167 M CB 2.158 34.669 32.600 -0.148 0.000 1.646 167 M HN 0.665 nan 8.290 nan 0.000 0.434 168 G N 2.985 111.755 108.800 -0.049 0.000 2.448 168 G HA2 0.809 4.806 3.960 0.061 0.000 0.324 168 G HA3 0.809 4.806 3.960 0.061 0.000 0.324 168 G C -1.014 173.818 174.900 -0.113 0.000 1.203 168 G CA -0.781 44.278 45.100 -0.069 0.000 0.954 168 G HN 0.639 nan 8.290 nan 0.000 0.480 169 M N 0.940 120.449 119.600 -0.153 0.000 2.423 169 M HA 0.563 5.080 4.480 0.061 0.000 0.335 169 M C -0.637 175.386 176.300 -0.461 0.000 1.177 169 M CA -0.606 54.529 55.300 -0.275 0.000 1.038 169 M CB 1.892 34.409 32.600 -0.139 0.000 1.641 169 M HN 0.598 nan 8.290 nan 0.000 0.455 170 F N 0.505 120.253 119.950 -0.338 0.000 2.631 170 F HA 0.929 5.493 4.527 0.061 0.000 0.328 170 F C -1.393 174.433 175.800 0.044 0.000 1.067 170 F CA -1.344 56.494 58.000 -0.269 0.000 0.969 170 F CB 1.055 39.918 39.000 -0.229 0.000 1.332 170 F HN 0.398 nan 8.300 nan 0.000 0.490 171 I N 2.247 123.129 120.570 0.520 0.000 2.500 171 I HA 0.321 4.528 4.170 0.061 0.000 0.286 171 I C 0.275 176.722 176.117 0.550 0.000 1.063 171 I CA -0.783 60.776 61.300 0.431 0.000 1.062 171 I CB 1.273 39.465 38.000 0.319 0.000 1.223 171 I HN 1.250 nan 8.210 nan 0.000 0.435 172 C N 4.863 124.519 119.300 0.594 0.000 2.650 172 C HA -0.354 4.143 4.460 0.061 0.000 0.148 172 C C 2.549 177.773 174.990 0.390 0.000 1.104 172 C CA 1.911 61.218 59.018 0.481 0.000 1.084 172 C CB -1.460 26.499 27.740 0.365 0.000 3.217 172 C HN 1.064 nan 8.230 nan 0.000 1.005 173 N N 1.069 119.984 118.700 0.358 0.000 2.258 173 N HA -0.166 4.611 4.740 0.061 0.000 0.187 173 N C 1.074 176.868 175.510 0.473 0.000 1.012 173 N CA 2.254 55.526 53.050 0.370 0.000 0.870 173 N CB -0.671 38.059 38.487 0.405 0.000 0.977 173 N HN 0.759 nan 8.380 nan 0.000 0.434 174 D N 0.819 121.514 120.400 0.492 0.000 2.172 174 D HA -0.224 4.453 4.640 0.061 0.000 0.196 174 D C 1.954 178.430 176.300 0.293 0.000 0.999 174 D CA 1.059 55.374 54.000 0.525 0.000 0.856 174 D CB -0.282 40.851 40.800 0.556 0.000 0.934 174 D HN 0.649 nan 8.370 nan 0.000 0.453 175 R N 0.703 121.228 120.500 0.042 0.000 2.241 175 R HA -0.013 4.363 4.340 0.061 0.000 0.224 175 R C 1.565 177.932 176.300 0.112 0.000 1.101 175 R CA 0.926 56.942 56.100 -0.140 0.000 0.995 175 R CB -0.222 29.771 30.300 -0.512 0.000 0.870 175 R HN 0.088 nan 8.270 nan 0.000 0.463 176 R N -0.399 120.103 120.500 0.005 0.000 2.334 176 R HA 0.106 4.483 4.340 0.061 0.000 0.220 176 R C -0.757 175.220 176.300 -0.538 0.000 0.917 176 R CA 0.077 56.001 56.100 -0.293 0.000 1.073 176 R CB 0.265 30.322 30.300 -0.407 0.000 1.056 176 R HN 0.167 nan 8.270 nan 0.000 0.506 177 W N 1.454 122.684 121.300 -0.117 0.000 2.362 177 W HA 0.319 5.012 4.660 0.056 0.000 0.316 177 W C -1.740 174.750 176.519 -0.049 0.000 1.024 177 W CA -2.404 54.834 57.345 -0.179 0.000 1.270 177 W CB 1.392 30.571 29.460 -0.468 0.000 1.273 177 W HN -0.162 nan 8.180 nan 0.000 0.424 178 P HA -0.229 nan 4.420 nan 0.000 0.218 178 P C 0.777 178.107 177.300 0.049 0.000 1.146 178 P CA 1.750 64.853 63.100 0.005 0.000 0.813 178 P CB 0.543 32.176 31.700 -0.111 0.000 0.778 179 E N -0.521 119.715 120.200 0.061 0.000 2.110 179 E HA -0.113 4.274 4.350 0.061 0.000 0.193 179 E C 2.105 178.560 176.600 -0.242 0.000 0.988 179 E CA 1.641 58.030 56.400 -0.017 0.000 0.804 179 E CB -1.107 28.644 29.700 0.085 0.000 0.745 179 E HN 0.242 nan 8.360 nan 0.000 0.458 180 T N 0.056 114.446 114.554 -0.273 0.000 2.607 180 T HA -0.221 4.166 4.350 0.061 0.000 0.267 180 T C 1.338 175.739 174.700 -0.499 0.000 1.049 180 T CA 1.771 63.434 62.100 -0.729 0.000 1.162 180 T CB -0.575 68.133 68.868 -0.266 0.000 0.863 180 T HN 0.315 nan 8.240 nan 0.000 0.424 181 W N 1.172 122.309 121.300 -0.272 0.000 2.355 181 W HA 0.010 4.703 4.660 0.056 0.000 0.309 181 W C 2.862 179.283 176.519 -0.165 0.000 1.206 181 W CA 0.581 57.815 57.345 -0.185 0.000 1.284 181 W CB -0.537 28.821 29.460 -0.170 0.000 1.145 181 W HN 0.040 nan 8.180 nan 0.000 0.502 182 R N 0.723 121.254 120.500 0.051 0.000 2.080 182 R HA -0.152 4.225 4.340 0.061 0.000 0.236 182 R C 1.972 178.260 176.300 -0.020 0.000 1.137 182 R CA 1.937 58.025 56.100 -0.020 0.000 0.943 182 R CB -1.279 28.958 30.300 -0.105 0.000 0.846 182 R HN 0.086 nan 8.270 nan 0.000 0.431 183 V N 0.705 120.568 119.914 -0.086 0.000 2.324 183 V HA -0.338 3.819 4.120 0.061 0.000 0.250 183 V C 2.338 178.430 176.094 -0.004 0.000 1.060 183 V CA 2.356 64.631 62.300 -0.041 0.000 1.042 183 V CB -0.469 31.323 31.823 -0.053 0.000 0.650 183 V HN 0.366 nan 8.190 nan 0.000 0.450 184 M N -0.177 119.393 119.600 -0.049 0.000 2.236 184 M HA 0.017 4.534 4.480 0.061 0.000 0.266 184 M C 2.294 178.619 176.300 0.042 0.000 1.070 184 M CA 1.689 56.978 55.300 -0.019 0.000 1.137 184 M CB -0.724 31.827 32.600 -0.081 0.000 1.378 184 M HN 0.473 nan 8.290 nan 0.000 0.426 185 G N 0.633 109.493 108.800 0.100 0.000 2.422 185 G HA2 -0.168 3.828 3.960 0.061 0.000 0.218 185 G HA3 -0.168 3.828 3.960 0.061 0.000 0.218 185 G C 1.484 176.539 174.900 0.258 0.000 1.146 185 G CA 0.533 45.747 45.100 0.189 0.000 0.769 185 G HN 0.330 nan 8.290 nan 0.000 0.547 186 L N -0.498 120.886 121.223 0.269 0.000 2.265 186 L HA 0.023 4.400 4.340 0.061 0.000 0.215 186 L C 2.466 179.418 176.870 0.136 0.000 1.117 186 L CA 0.928 55.929 54.840 0.269 0.000 0.782 186 L CB -0.045 42.117 42.059 0.172 0.000 0.914 186 L HN 0.146 nan 8.230 nan 0.000 0.441 187 K N -0.340 120.107 120.400 0.078 0.000 2.417 187 K HA 0.171 4.528 4.320 0.061 0.000 0.196 187 K C 1.024 177.630 176.600 0.011 0.000 1.023 187 K CA 0.499 56.804 56.287 0.031 0.000 1.122 187 K CB 0.428 32.929 32.500 0.002 0.000 0.850 187 K HN 0.294 nan 8.250 nan 0.000 0.521 188 G N 1.091 109.900 108.800 0.014 0.000 2.137 188 G HA2 -0.306 3.691 3.960 0.061 0.000 0.237 188 G HA3 -0.306 3.691 3.960 0.061 0.000 0.237 188 G C 0.168 175.068 174.900 -0.001 0.000 1.002 188 G CA 0.015 45.107 45.100 -0.013 0.000 0.702 188 G HN 0.430 nan 8.290 nan 0.000 0.515 189 A N -0.466 122.361 122.820 0.011 0.000 2.546 189 A HA 0.540 4.897 4.320 0.061 0.000 0.243 189 A C 1.057 178.671 177.584 0.050 0.000 1.063 189 A CA 1.361 53.408 52.037 0.017 0.000 0.757 189 A CB 0.191 19.198 19.000 0.010 0.000 0.991 189 A HN 0.587 nan 8.150 nan 0.000 0.503 190 E N 1.246 121.484 120.200 0.063 0.000 2.389 190 E HA 0.227 4.614 4.350 0.061 0.000 0.199 190 E C -0.389 176.338 176.600 0.211 0.000 0.978 190 E CA 0.502 56.985 56.400 0.138 0.000 0.912 190 E CB 0.325 30.093 29.700 0.114 0.000 0.907 190 E HN 0.744 nan 8.360 nan 0.000 0.494 191 I N 1.473 122.105 120.570 0.104 0.000 2.534 191 I HA 0.360 4.567 4.170 0.061 0.000 0.288 191 I C -0.899 175.242 176.117 0.040 0.000 1.077 191 I CA -0.664 60.698 61.300 0.103 0.000 1.051 191 I CB 2.227 40.203 38.000 -0.041 0.000 1.234 191 I HN -0.132 nan 8.210 nan 0.000 0.425 192 I N 6.065 126.686 120.570 0.085 0.000 2.389 192 I HA 0.471 4.678 4.170 0.061 0.000 0.288 192 I C -0.390 175.760 176.117 0.054 0.000 0.999 192 I CA -0.475 60.818 61.300 -0.013 0.000 1.129 192 I CB 1.553 39.449 38.000 -0.173 0.000 1.288 192 I HN 0.709 nan 8.210 nan 0.000 0.444 193 C N 3.338 122.578 119.300 -0.100 0.000 3.090 193 C HA 1.072 5.569 4.460 0.061 0.000 0.305 193 C C 0.023 174.580 174.990 -0.723 0.000 1.292 193 C CA -0.454 58.443 59.018 -0.201 0.000 1.482 193 C CB 1.007 28.710 27.740 -0.061 0.000 1.897 193 C HN 1.025 nan 8.230 nan 0.000 0.469 194 G N -0.159 108.173 108.800 -0.780 0.000 2.320 194 G HA2 0.722 4.719 3.960 0.061 0.000 0.296 194 G HA3 0.722 4.719 3.960 0.061 0.000 0.296 194 G C -0.764 173.978 174.900 -0.264 0.000 1.306 194 G CA 0.175 44.772 45.100 -0.839 0.000 0.836 194 G HN 1.794 nan 8.290 nan 0.000 0.517 195 G N -1.808 106.969 108.800 -0.038 0.000 3.042 195 G HA2 0.990 4.987 3.960 0.061 0.000 0.278 195 G HA3 0.990 4.987 3.960 0.061 0.000 0.278 195 G C -1.332 173.779 174.900 0.353 0.000 1.371 195 G CA -0.288 44.906 45.100 0.157 0.000 1.009 195 G HN 1.888 nan 8.290 nan 0.000 0.523 196 Y N -2.515 117.866 120.300 0.136 0.000 2.573 196 Y HA 0.603 5.190 4.550 0.062 0.000 0.328 196 Y C -1.554 174.340 175.900 -0.010 0.000 1.170 196 Y CA -1.637 56.523 58.100 0.100 0.000 1.078 196 Y CB 0.733 39.262 38.460 0.114 0.000 1.341 196 Y HN 0.383 nan 8.280 nan 0.000 0.459 197 N N 1.262 119.965 118.700 0.006 0.000 2.564 197 N HA 0.512 5.289 4.740 0.061 0.000 0.248 197 N C -1.507 173.881 175.510 -0.203 0.000 0.986 197 N CA -0.617 52.280 53.050 -0.255 0.000 0.921 197 N CB 1.828 39.916 38.487 -0.664 0.000 1.136 197 N HN 0.669 nan 8.380 nan 0.000 0.509 198 T N 2.732 117.284 114.554 -0.004 0.000 2.842 198 T HA 0.367 4.754 4.350 0.061 0.000 0.308 198 T C -2.536 172.118 174.700 -0.077 0.000 1.041 198 T CA -1.457 60.634 62.100 -0.014 0.000 0.964 198 T CB 1.255 70.150 68.868 0.046 0.000 0.972 198 T HN 0.165 nan 8.240 nan 0.000 0.460 199 P HA 0.120 nan 4.420 nan 0.000 0.269 199 P C 1.079 178.394 177.300 0.025 0.000 1.209 199 P CA -0.256 62.790 63.100 -0.089 0.000 0.776 199 P CB 0.429 32.091 31.700 -0.064 0.000 0.876 200 T N -2.442 112.148 114.554 0.059 0.000 3.107 200 T HA 0.005 4.392 4.350 0.061 0.000 0.249 200 T C 0.462 175.290 174.700 0.214 0.000 1.096 200 T CA 0.452 62.618 62.100 0.110 0.000 1.012 200 T CB -0.626 68.290 68.868 0.081 0.000 0.977 200 T HN 0.455 nan 8.240 nan 0.000 0.527 201 H N 1.106 120.277 119.070 0.168 0.000 2.529 201 H HA 0.422 5.015 4.556 0.062 0.000 0.348 201 H C -1.339 174.130 175.328 0.235 0.000 1.079 201 H CA -0.724 55.455 56.048 0.219 0.000 1.198 201 H CB 1.384 31.324 29.762 0.296 0.000 1.521 201 H HN 0.194 nan 8.280 nan 0.000 0.514 202 N N 6.216 124.671 118.700 -0.408 0.000 2.569 202 N HA 0.157 4.934 4.740 0.061 0.000 0.254 202 N C -2.317 172.858 175.510 -0.559 0.000 1.004 202 N CA -1.819 51.026 53.050 -0.342 0.000 0.904 202 N CB 2.081 40.522 38.487 -0.076 0.000 1.165 202 N HN 0.377 nan 8.380 nan 0.000 0.513 203 P HA -0.117 nan 4.420 nan 0.000 0.216 203 P C -1.454 175.807 177.300 -0.065 0.000 1.157 203 P CA 1.474 64.360 63.100 -0.356 0.000 0.880 203 P CB -0.423 31.076 31.700 -0.336 0.000 0.791 204 P HA -0.032 nan 4.420 nan 0.000 0.216 204 P C 0.320 177.580 177.300 -0.067 0.000 1.153 204 P CA 1.470 64.586 63.100 0.026 0.000 0.844 204 P CB 0.019 31.755 31.700 0.060 0.000 0.787 205 V N 2.175 122.022 119.914 -0.112 0.000 2.361 205 V HA 0.171 4.327 4.120 0.061 0.000 0.252 205 V C -1.606 174.397 176.094 -0.153 0.000 0.986 205 V CA -1.042 61.138 62.300 -0.200 0.000 1.033 205 V CB 0.920 32.532 31.823 -0.352 0.000 1.282 205 V HN 0.056 nan 8.190 nan 0.000 0.514 206 P HA -0.147 nan 4.420 nan 0.000 0.230 206 P C 1.340 178.711 177.300 0.119 0.000 1.158 206 P CA 0.824 63.948 63.100 0.040 0.000 0.769 206 P CB 0.358 32.131 31.700 0.122 0.000 0.807 207 Q N -0.371 119.471 119.800 0.070 0.000 2.515 207 Q HA -0.142 4.235 4.340 0.061 0.000 0.212 207 Q C 0.822 177.082 176.000 0.435 0.000 0.970 207 Q CA 1.192 57.116 55.803 0.201 0.000 0.941 207 Q CB -1.326 27.498 28.738 0.144 0.000 0.998 207 Q HN 0.540 nan 8.270 nan 0.000 0.518 208 H N -0.096 119.067 119.070 0.155 0.000 2.652 208 H HA 0.116 4.708 4.556 0.061 0.000 0.274 208 H C 0.518 175.881 175.328 0.058 0.000 1.021 208 H CA -0.328 55.771 56.048 0.085 0.000 1.187 208 H CB 0.738 30.574 29.762 0.124 0.000 1.505 208 H HN 0.189 nan 8.280 nan 0.000 0.530 209 D N 0.876 121.449 120.400 0.289 0.000 2.149 209 D HA -0.169 4.508 4.640 0.061 0.000 0.198 209 D C 1.725 178.142 176.300 0.196 0.000 0.990 209 D CA 1.427 55.568 54.000 0.235 0.000 0.839 209 D CB -0.301 40.662 40.800 0.271 0.000 0.948 209 D HN 0.773 nan 8.370 nan 0.000 0.460 210 H N -1.001 118.120 119.070 0.085 0.000 2.556 210 H HA 0.198 4.791 4.556 0.062 0.000 0.268 210 H C 1.387 176.722 175.328 0.012 0.000 0.996 210 H CA 0.197 56.272 56.048 0.044 0.000 1.157 210 H CB -0.310 29.469 29.762 0.028 0.000 1.355 210 H HN 0.101 nan 8.280 nan 0.000 0.597 211 L N 0.419 121.449 121.223 -0.321 0.000 2.667 211 L HA 0.174 4.551 4.340 0.061 0.000 0.232 211 L C 1.372 178.134 176.870 -0.179 0.000 1.138 211 L CA -0.059 54.576 54.840 -0.342 0.000 0.921 211 L CB 0.195 41.838 42.059 -0.694 0.000 1.180 211 L HN 0.285 nan 8.230 nan 0.000 0.487 212 T N -0.842 113.700 114.554 -0.019 0.000 2.652 212 T HA -0.237 4.150 4.350 0.061 0.000 0.267 212 T C 2.113 176.873 174.700 0.100 0.000 1.039 212 T CA 1.985 64.121 62.100 0.059 0.000 1.153 212 T CB -0.132 68.782 68.868 0.076 0.000 0.863 212 T HN 0.322 nan 8.240 nan 0.000 0.428 213 S N 0.620 116.404 115.700 0.140 0.000 2.359 213 S HA -0.169 4.338 4.470 0.061 0.000 0.223 213 S C 1.759 176.476 174.600 0.194 0.000 1.039 213 S CA 1.496 59.852 58.200 0.260 0.000 1.042 213 S CB -0.689 62.719 63.200 0.348 0.000 0.915 213 S HN 0.410 nan 8.310 nan 0.000 0.439 214 F N 2.712 122.632 119.950 -0.050 0.000 2.043 214 F HA -0.182 4.382 4.527 0.063 0.000 0.297 214 F C 2.360 178.111 175.800 -0.080 0.000 1.121 214 F CA 2.497 60.421 58.000 -0.127 0.000 1.199 214 F CB -1.141 37.707 39.000 -0.254 0.000 0.968 214 F HN 0.368 nan 8.300 nan 0.000 0.478 215 H N -1.020 117.866 119.070 -0.306 0.000 2.387 215 H HA -0.168 4.427 4.556 0.064 0.000 0.299 215 H C 2.412 177.581 175.328 -0.265 0.000 1.090 215 H CA 1.745 57.559 56.048 -0.390 0.000 1.332 215 H CB -1.177 28.463 29.762 -0.203 0.000 1.386 215 H HN 0.560 nan 8.280 nan 0.000 0.516 216 H N 0.697 119.706 119.070 -0.103 0.000 2.276 216 H HA -0.058 4.534 4.556 0.061 0.000 0.301 216 H C 2.174 177.403 175.328 -0.165 0.000 1.073 216 H CA 1.254 57.209 56.048 -0.155 0.000 1.311 216 H CB -0.061 29.606 29.762 -0.159 0.000 1.379 216 H HN 0.204 nan 8.280 nan 0.000 0.494 217 L N 0.359 121.331 121.223 -0.418 0.000 2.083 217 L HA -0.177 4.200 4.340 0.061 0.000 0.209 217 L C 2.890 179.551 176.870 -0.348 0.000 1.083 217 L CA 0.452 55.036 54.840 -0.427 0.000 0.752 217 L CB -0.412 41.513 42.059 -0.223 0.000 0.899 217 L HN 0.261 nan 8.230 nan 0.000 0.433 218 L N -0.206 120.789 121.223 -0.379 0.000 1.989 218 L HA -0.232 4.145 4.340 0.061 0.000 0.211 218 L C 2.668 179.308 176.870 -0.384 0.000 1.071 218 L CA 1.901 56.492 54.840 -0.415 0.000 0.749 218 L CB -0.703 40.964 42.059 -0.652 0.000 0.890 218 L HN 0.096 nan 8.230 nan 0.000 0.431 219 S N -0.933 114.540 115.700 -0.379 0.000 2.374 219 S HA -0.216 4.290 4.470 0.061 0.000 0.227 219 S C 1.902 176.231 174.600 -0.453 0.000 1.037 219 S CA 1.799 59.770 58.200 -0.381 0.000 1.024 219 S CB -0.277 62.759 63.200 -0.273 0.000 0.861 219 S HN 0.382 nan 8.310 nan 0.000 0.456 220 M N 1.302 120.688 119.600 -0.357 0.000 2.098 220 M HA -0.047 4.470 4.480 0.061 0.000 0.262 220 M C 2.296 178.384 176.300 -0.352 0.000 1.072 220 M CA 1.429 56.570 55.300 -0.265 0.000 1.133 220 M CB -1.602 30.900 32.600 -0.164 0.000 1.344 220 M HN 0.354 nan 8.290 nan 0.000 0.414 221 Q N -0.971 118.656 119.800 -0.289 0.000 2.112 221 Q HA -0.229 4.148 4.340 0.061 0.000 0.206 221 Q C 2.413 178.250 176.000 -0.271 0.000 0.987 221 Q CA 1.835 57.497 55.803 -0.236 0.000 0.858 221 Q CB -0.422 28.198 28.738 -0.198 0.000 0.905 221 Q HN 0.587 nan 8.270 nan 0.000 0.420 222 C N -0.177 118.909 119.300 -0.356 0.000 2.486 222 C HA 0.068 4.565 4.460 0.061 0.000 0.279 222 C C 2.746 177.422 174.990 -0.524 0.000 1.302 222 C CA 0.806 59.633 59.018 -0.318 0.000 1.720 222 C CB -1.161 26.393 27.740 -0.310 0.000 2.030 222 C HN 0.707 nan 8.230 nan 0.000 0.490 223 G N -0.247 107.952 108.800 -1.002 0.000 2.440 223 G HA2 -0.197 3.800 3.960 0.061 0.000 0.218 223 G HA3 -0.197 3.800 3.960 0.061 0.000 0.218 223 G C 1.970 176.252 174.900 -1.030 0.000 1.154 223 G CA 1.268 45.371 45.100 -1.661 0.000 0.767 223 G HN 0.539 nan 8.290 nan 0.000 0.552 224 S N -0.589 114.656 115.700 -0.757 0.000 2.356 224 S HA -0.119 4.387 4.470 0.061 0.000 0.223 224 S C 1.984 176.530 174.600 -0.090 0.000 1.032 224 S CA 1.306 59.400 58.200 -0.178 0.000 1.005 224 S CB -0.399 62.754 63.200 -0.078 0.000 0.867 224 S HN 0.524 nan 8.310 nan 0.000 0.449 225 Y N 2.270 122.431 120.300 -0.232 0.000 2.089 225 Y HA -0.136 4.453 4.550 0.064 0.000 0.282 225 Y C 2.158 177.976 175.900 -0.136 0.000 1.139 225 Y CA 1.813 59.842 58.100 -0.118 0.000 1.123 225 Y CB -0.860 37.542 38.460 -0.097 0.000 0.980 225 Y HN 0.291 nan 8.280 nan 0.000 0.493 226 Q N -0.286 119.153 119.800 -0.602 0.000 2.488 226 Q HA -0.089 4.288 4.340 0.061 0.000 0.211 226 Q C 0.754 176.281 176.000 -0.788 0.000 0.967 226 Q CA 1.210 56.329 55.803 -1.140 0.000 0.926 226 Q CB -0.178 28.077 28.738 -0.805 0.000 0.992 226 Q HN 0.633 nan 8.270 nan 0.000 0.506 227 N N -1.300 117.207 118.700 -0.321 0.000 2.159 227 N HA 0.132 4.909 4.740 0.061 0.000 0.217 227 N C 0.263 175.778 175.510 0.008 0.000 1.223 227 N CA 0.354 53.393 53.050 -0.018 0.000 0.896 227 N CB 1.551 40.110 38.487 0.121 0.000 1.064 227 N HN 0.201 nan 8.380 nan 0.000 0.518 228 G N 0.557 109.349 108.800 -0.013 0.000 2.283 228 G HA2 -0.237 3.759 3.960 0.061 0.000 0.280 228 G HA3 -0.237 3.759 3.960 0.061 0.000 0.280 228 G C -0.025 174.868 174.900 -0.011 0.000 1.029 228 G CA 0.505 45.610 45.100 0.009 0.000 0.840 228 G HN 0.525 nan 8.290 nan 0.000 0.505 229 A N -0.901 121.941 122.820 0.036 0.000 2.324 229 A HA 0.719 5.076 4.320 0.061 0.000 0.330 229 A C 0.083 177.726 177.584 0.098 0.000 1.165 229 A CA -0.779 51.328 52.037 0.117 0.000 0.813 229 A CB 0.843 19.982 19.000 0.232 0.000 1.197 229 A HN 0.544 nan 8.150 nan 0.000 0.484 230 W N 1.595 122.961 121.300 0.110 0.000 2.137 230 W HA 0.426 5.123 4.660 0.061 0.000 0.344 230 W C 0.910 177.526 176.519 0.161 0.000 1.286 230 W CA 1.197 58.607 57.345 0.108 0.000 1.240 230 W CB 0.919 30.413 29.460 0.058 0.000 1.141 230 W HN 0.874 nan 8.180 nan 0.000 0.579 231 S N 0.961 116.924 115.700 0.437 0.000 2.607 231 S HA 0.933 5.439 4.470 0.061 0.000 0.273 231 S C -1.109 173.700 174.600 0.349 0.000 1.148 231 S CA -1.025 57.415 58.200 0.401 0.000 0.833 231 S CB 1.946 65.490 63.200 0.574 0.000 1.130 231 S HN 0.997 nan 8.310 nan 0.000 0.470 232 A N 0.217 123.236 122.820 0.333 0.000 2.488 232 A HA 0.919 5.276 4.320 0.061 0.000 0.298 232 A C -0.683 177.123 177.584 0.369 0.000 1.044 232 A CA -0.426 51.785 52.037 0.290 0.000 0.693 232 A CB 1.328 20.444 19.000 0.194 0.000 1.272 232 A HN 2.006 nan 8.150 nan 0.000 0.402 233 A N 1.267 124.343 122.820 0.427 0.000 2.332 233 A HA 0.782 5.138 4.320 0.061 0.000 0.300 233 A C -0.075 177.824 177.584 0.524 0.000 1.153 233 A CA 0.163 52.566 52.037 0.609 0.000 0.764 233 A CB 0.810 20.288 19.000 0.798 0.000 1.174 233 A HN 2.284 nan 8.150 nan 0.000 0.467 234 A N 2.318 125.336 122.820 0.329 0.000 2.249 234 A HA 0.707 5.064 4.320 0.061 0.000 0.314 234 A C 0.556 178.010 177.584 -0.217 0.000 1.290 234 A CA 0.146 52.249 52.037 0.111 0.000 0.893 234 A CB 0.312 19.366 19.000 0.091 0.000 1.165 234 A HN 1.515 nan 8.150 nan 0.000 0.530 235 G N 1.156 109.696 108.800 -0.433 0.000 2.425 235 G HA2 0.510 4.507 3.960 0.061 0.000 0.302 235 G HA3 0.510 4.507 3.960 0.061 0.000 0.302 235 G C -0.309 174.327 174.900 -0.441 0.000 1.159 235 G CA -0.617 43.849 45.100 -1.055 0.000 0.865 235 G HN 0.813 nan 8.290 nan 0.000 0.515 236 K N 0.137 120.296 120.400 -0.401 0.000 2.235 236 K HA 0.592 4.949 4.320 0.061 0.000 0.266 236 K C -0.267 176.230 176.600 -0.172 0.000 0.980 236 K CA -0.683 55.495 56.287 -0.183 0.000 0.849 236 K CB 1.528 33.971 32.500 -0.094 0.000 1.098 236 K HN 0.501 nan 8.250 nan 0.000 0.445 237 V N 0.405 120.257 119.914 -0.103 0.000 3.158 237 V HA 0.948 5.105 4.120 0.061 0.000 0.311 237 V C 0.193 176.255 176.094 -0.053 0.000 1.181 237 V CA 0.157 62.410 62.300 -0.078 0.000 1.054 237 V CB 0.807 32.599 31.823 -0.051 0.000 1.085 237 V HN 1.099 nan 8.190 nan 0.000 0.446 238 G N 0.997 109.769 108.800 -0.047 0.000 2.681 238 G HA2 0.008 4.005 3.960 0.061 0.000 0.220 238 G HA3 0.008 4.005 3.960 0.061 0.000 0.220 238 G C -0.553 174.321 174.900 -0.044 0.000 1.353 238 G CA 0.081 45.160 45.100 -0.035 0.000 0.872 238 G HN 1.983 nan 8.290 nan 0.000 0.557 239 M N 1.351 120.934 119.600 -0.028 0.000 2.193 239 M HA 0.557 5.074 4.480 0.061 0.000 0.342 239 M C 0.094 176.383 176.300 -0.018 0.000 1.413 239 M CA 0.256 55.538 55.300 -0.030 0.000 1.191 239 M CB 0.288 32.881 32.600 -0.011 0.000 1.633 239 M HN 0.502 nan 8.290 nan 0.000 0.458 240 E N 4.079 124.256 120.200 -0.039 0.000 2.182 240 E HA 0.189 4.575 4.350 0.061 0.000 0.258 240 E C -0.675 175.929 176.600 0.008 0.000 0.879 240 E CA -0.162 56.235 56.400 -0.005 0.000 0.754 240 E CB 0.618 30.307 29.700 -0.019 0.000 1.162 240 E HN 0.657 nan 8.360 nan 0.000 0.419 241 E N 2.555 122.805 120.200 0.083 0.000 2.320 241 E HA -0.260 4.127 4.350 0.061 0.000 0.234 241 E C 0.545 177.201 176.600 0.094 0.000 1.183 241 E CA 1.127 57.621 56.400 0.156 0.000 0.713 241 E CB -1.707 28.174 29.700 0.302 0.000 1.226 241 E HN 1.082 nan 8.360 nan 0.000 0.382 242 G N -1.318 107.509 108.800 0.045 0.000 2.179 242 G HA2 -0.379 3.617 3.960 0.061 0.000 0.260 242 G HA3 -0.379 3.617 3.960 0.061 0.000 0.260 242 G C 0.342 175.211 174.900 -0.051 0.000 0.977 242 G CA 0.391 45.507 45.100 0.026 0.000 0.641 242 G HN 0.823 nan 8.290 nan 0.000 0.533 243 C N 0.785 119.996 119.300 -0.149 0.000 2.369 243 C HA 0.828 5.325 4.460 0.061 0.000 0.322 243 C C 0.419 175.273 174.990 -0.227 0.000 1.258 243 C CA -0.903 57.922 59.018 -0.321 0.000 1.487 243 C CB 0.574 27.893 27.740 -0.702 0.000 2.165 243 C HN 0.620 nan 8.230 nan 0.000 0.483 244 M N 6.793 126.297 119.600 -0.160 0.000 2.146 244 M HA 0.506 5.023 4.480 0.061 0.000 0.352 244 M C -1.046 175.185 176.300 -0.114 0.000 1.343 244 M CA 0.146 55.389 55.300 -0.097 0.000 1.115 244 M CB 0.241 32.819 32.600 -0.036 0.000 1.657 244 M HN 0.628 nan 8.290 nan 0.000 0.471 245 L N 5.608 126.764 121.223 -0.112 0.000 2.309 245 L HA 0.451 4.828 4.340 0.061 0.000 0.282 245 L C -0.425 176.413 176.870 -0.054 0.000 1.036 245 L CA -1.272 53.499 54.840 -0.114 0.000 0.806 245 L CB 1.338 43.306 42.059 -0.151 0.000 1.220 245 L HN 0.654 nan 8.230 nan 0.000 0.429 246 L N 2.253 123.468 121.223 -0.015 0.000 2.490 246 L HA 0.312 4.689 4.340 0.061 0.000 0.274 246 L C 0.756 177.659 176.870 0.055 0.000 1.201 246 L CA 0.608 55.461 54.840 0.021 0.000 0.869 246 L CB 0.855 42.937 42.059 0.037 0.000 1.123 246 L HN 0.645 nan 8.230 nan 0.000 0.484 247 G N 1.692 110.488 108.800 -0.007 0.000 2.735 247 G HA2 0.188 4.185 3.960 0.061 0.000 0.192 247 G HA3 0.188 4.185 3.960 0.061 0.000 0.192 247 G C -0.282 174.742 174.900 0.206 0.000 1.547 247 G CA 0.087 45.203 45.100 0.027 0.000 1.080 247 G HN 0.927 nan 8.290 nan 0.000 0.569 248 H N -1.178 118.007 119.070 0.192 0.000 2.886 248 H HA -0.130 4.463 4.556 0.061 0.000 0.294 248 H C 0.810 176.375 175.328 0.396 0.000 1.246 248 H CA -0.059 56.142 56.048 0.255 0.000 1.142 248 H CB -2.127 27.799 29.762 0.273 0.000 1.358 248 H HN 0.387 nan 8.280 nan 0.000 0.406 249 S N -0.039 115.936 115.700 0.458 0.000 2.559 249 S HA 0.345 4.852 4.470 0.061 0.000 0.282 249 S C 1.192 175.999 174.600 0.344 0.000 1.336 249 S CA 0.272 58.739 58.200 0.445 0.000 1.037 249 S CB 1.408 64.767 63.200 0.266 0.000 0.853 249 S HN 0.733 nan 8.310 nan 0.000 0.523 250 C N 0.646 120.139 119.300 0.322 0.000 3.239 250 C HA 0.775 5.272 4.460 0.061 0.000 0.317 250 C C -0.980 174.138 174.990 0.213 0.000 1.310 250 C CA -1.138 58.011 59.018 0.218 0.000 1.371 250 C CB -0.182 27.651 27.740 0.155 0.000 1.714 250 C HN 0.786 nan 8.230 nan 0.000 0.473 251 I N 1.836 122.513 120.570 0.178 0.000 2.509 251 I HA 0.736 4.943 4.170 0.061 0.000 0.293 251 I C -0.623 175.617 176.117 0.205 0.000 1.020 251 I CA -0.702 60.722 61.300 0.206 0.000 1.088 251 I CB 2.002 40.113 38.000 0.185 0.000 1.267 251 I HN 0.615 nan 8.210 nan 0.000 0.430 252 V N 3.680 123.744 119.914 0.250 0.000 2.876 252 V HA 0.719 4.876 4.120 0.061 0.000 0.312 252 V C 0.160 176.351 176.094 0.163 0.000 1.085 252 V CA -0.702 61.698 62.300 0.166 0.000 0.945 252 V CB 1.789 33.668 31.823 0.094 0.000 1.017 252 V HN 0.870 nan 8.190 nan 0.000 0.428 253 A N 4.146 126.913 122.820 -0.088 0.000 2.252 253 A HA 0.768 5.125 4.320 0.061 0.000 0.305 253 A C -1.895 175.347 177.584 -0.569 0.000 1.097 253 A CA -1.651 49.999 52.037 -0.645 0.000 0.849 253 A CB 0.478 19.161 19.000 -0.528 0.000 1.142 253 A HN 0.676 nan 8.150 nan 0.000 0.499 254 P HA -0.075 nan 4.420 nan 0.000 0.228 254 P C 1.160 178.384 177.300 -0.127 0.000 1.151 254 P CA 1.821 64.684 63.100 -0.395 0.000 0.770 254 P CB -0.042 31.404 31.700 -0.423 0.000 0.786 255 T N -5.901 108.558 114.554 -0.158 0.000 3.100 255 T HA 0.318 4.705 4.350 0.061 0.000 0.253 255 T C 1.581 176.233 174.700 -0.080 0.000 1.118 255 T CA 0.564 62.645 62.100 -0.032 0.000 1.058 255 T CB -0.584 68.218 68.868 -0.110 0.000 0.953 255 T HN 0.202 nan 8.240 nan 0.000 0.515 256 G N 1.293 110.034 108.800 -0.099 0.000 2.176 256 G HA2 -0.205 3.791 3.960 0.061 0.000 0.232 256 G HA3 -0.205 3.791 3.960 0.061 0.000 0.232 256 G C -0.297 174.525 174.900 -0.130 0.000 0.986 256 G CA -0.228 44.804 45.100 -0.114 0.000 0.643 256 G HN 0.630 nan 8.290 nan 0.000 0.522 257 E N 0.264 120.391 120.200 -0.123 0.000 2.290 257 E HA 0.446 4.833 4.350 0.061 0.000 0.277 257 E C 0.560 177.133 176.600 -0.045 0.000 1.035 257 E CA -0.433 55.914 56.400 -0.088 0.000 0.873 257 E CB 1.050 30.702 29.700 -0.079 0.000 1.029 257 E HN 0.427 nan 8.360 nan 0.000 0.419 258 I N 3.666 124.215 120.570 -0.035 0.000 2.505 258 I HA -0.088 4.119 4.170 0.061 0.000 0.287 258 I C 1.236 177.372 176.117 0.032 0.000 1.104 258 I CA 0.035 61.335 61.300 0.001 0.000 1.387 258 I CB 0.512 38.496 38.000 -0.026 0.000 1.404 258 I HN 0.470 nan 8.210 nan 0.000 0.528 259 V N 3.176 123.139 119.914 0.083 0.000 3.621 259 V HA 0.628 4.785 4.120 0.061 0.000 0.285 259 V C 0.584 176.736 176.094 0.096 0.000 1.346 259 V CA 0.273 62.635 62.300 0.104 0.000 1.104 259 V CB -0.141 31.792 31.823 0.183 0.000 0.913 259 V HN 0.745 nan 8.190 nan 0.000 0.432 260 A N 0.671 123.545 122.820 0.091 0.000 2.512 260 A HA 0.786 5.143 4.320 0.061 0.000 0.294 260 A C -1.675 175.964 177.584 0.091 0.000 1.054 260 A CA -0.323 51.767 52.037 0.088 0.000 0.756 260 A CB 1.808 20.869 19.000 0.100 0.000 1.293 260 A HN 0.616 nan 8.150 nan 0.000 0.395 261 L N 1.978 123.251 121.223 0.083 0.000 2.445 261 L HA 0.851 5.228 4.340 0.061 0.000 0.262 261 L C 0.316 177.260 176.870 0.125 0.000 0.974 261 L CA 0.229 55.128 54.840 0.097 0.000 0.822 261 L CB 2.477 44.556 42.059 0.034 0.000 1.339 261 L HN 1.005 nan 8.230 nan 0.000 0.409 262 T N -0.882 113.778 114.554 0.176 0.000 2.899 262 T HA 0.526 4.913 4.350 0.061 0.000 0.284 262 T C 0.632 175.451 174.700 0.197 0.000 1.004 262 T CA 0.276 62.474 62.100 0.164 0.000 1.043 262 T CB 1.292 70.252 68.868 0.154 0.000 1.013 262 T HN 0.806 nan 8.240 nan 0.000 0.518 263 T N -2.343 112.295 114.554 0.139 0.000 2.954 263 T HA 0.226 4.613 4.350 0.061 0.000 0.252 263 T C 1.068 175.817 174.700 0.080 0.000 0.983 263 T CA 0.321 62.498 62.100 0.128 0.000 0.941 263 T CB -0.373 68.558 68.868 0.105 0.000 1.141 263 T HN 0.954 nan 8.240 nan 0.000 0.500 264 T N 0.813 115.407 114.554 0.067 0.000 2.899 264 T HA 0.582 4.969 4.350 0.061 0.000 0.284 264 T C 0.504 175.223 174.700 0.032 0.000 1.004 264 T CA -0.864 61.262 62.100 0.043 0.000 1.043 264 T CB 0.776 69.667 68.868 0.039 0.000 1.013 264 T HN 0.205 nan 8.240 nan 0.000 0.518 265 L N 1.458 122.691 121.223 0.016 0.000 2.888 265 L HA 0.383 4.760 4.340 0.061 0.000 0.237 265 L C 0.655 177.530 176.870 0.008 0.000 1.288 265 L CA -0.040 54.803 54.840 0.005 0.000 1.110 265 L CB -0.705 41.349 42.059 -0.008 0.000 1.441 265 L HN 0.765 nan 8.230 nan 0.000 0.474 266 E N -1.353 118.858 120.200 0.018 0.000 2.450 266 E HA 0.258 4.644 4.350 0.061 0.000 0.272 266 E C -1.089 175.526 176.600 0.025 0.000 0.967 266 E CA -1.156 55.254 56.400 0.018 0.000 0.818 266 E CB 1.244 30.956 29.700 0.019 0.000 1.401 266 E HN -0.059 nan 8.360 nan 0.000 0.450 267 D N 2.027 122.441 120.400 0.023 0.000 2.520 267 D HA 0.024 4.701 4.640 0.061 0.000 0.243 267 D C -0.625 175.700 176.300 0.042 0.000 1.160 267 D CA 1.304 55.323 54.000 0.031 0.000 0.877 267 D CB 0.302 41.115 40.800 0.022 0.000 1.150 267 D HN 0.268 nan 8.370 nan 0.000 0.494 268 E N 1.324 121.559 120.200 0.057 0.000 2.343 268 E HA 0.294 4.681 4.350 0.061 0.000 0.286 268 E C -1.733 174.910 176.600 0.072 0.000 0.915 268 E CA -0.630 55.806 56.400 0.060 0.000 0.784 268 E CB 1.465 31.202 29.700 0.062 0.000 1.251 268 E HN 0.085 nan 8.360 nan 0.000 0.407 269 V N 5.864 125.816 119.914 0.063 0.000 2.394 269 V HA 0.477 4.634 4.120 0.061 0.000 0.282 269 V C 0.265 176.392 176.094 0.054 0.000 1.031 269 V CA -0.430 61.904 62.300 0.057 0.000 0.881 269 V CB 1.027 32.877 31.823 0.046 0.000 0.982 269 V HN 0.510 nan 8.190 nan 0.000 0.451 270 I N 2.646 123.251 120.570 0.058 0.000 2.693 270 I HA 0.987 5.194 4.170 0.061 0.000 0.303 270 I C -0.139 176.009 176.117 0.051 0.000 1.025 270 I CA -0.402 60.935 61.300 0.061 0.000 1.086 270 I CB 2.553 40.602 38.000 0.083 0.000 1.268 270 I HN 0.649 nan 8.210 nan 0.000 0.440 271 T N 1.363 115.945 114.554 0.047 0.000 2.864 271 T HA 0.902 5.289 4.350 0.061 0.000 0.299 271 T C -0.929 173.794 174.700 0.038 0.000 1.166 271 T CA -0.565 61.556 62.100 0.035 0.000 1.007 271 T CB 1.880 70.759 68.868 0.019 0.000 1.219 271 T HN 1.415 nan 8.240 nan 0.000 0.506 272 A N 0.769 123.601 122.820 0.021 0.000 2.589 272 A HA 0.880 5.237 4.320 0.061 0.000 0.296 272 A C -0.228 177.324 177.584 -0.054 0.000 1.062 272 A CA -0.588 51.458 52.037 0.015 0.000 0.686 272 A CB 1.092 20.132 19.000 0.067 0.000 1.282 272 A HN 1.797 nan 8.150 nan 0.000 0.404 273 A N 1.508 124.294 122.820 -0.056 0.000 2.454 273 A HA 0.587 4.944 4.320 0.061 0.000 0.260 273 A C -0.293 177.109 177.584 -0.303 0.000 1.106 273 A CA 0.174 52.138 52.037 -0.121 0.000 0.780 273 A CB -0.578 18.391 19.000 -0.051 0.000 1.044 273 A HN 0.936 nan 8.150 nan 0.000 0.498 274 L N 2.374 123.305 121.223 -0.485 0.000 2.322 274 L HA 0.481 4.857 4.340 0.061 0.000 0.281 274 L C -0.414 176.130 176.870 -0.544 0.000 1.014 274 L CA -0.807 53.429 54.840 -1.007 0.000 0.815 274 L CB 1.833 43.159 42.059 -1.221 0.000 1.247 274 L HN 0.654 nan 8.230 nan 0.000 0.421 275 D N 2.736 122.927 120.400 -0.348 0.000 2.414 275 D HA 0.297 4.974 4.640 0.061 0.000 0.232 275 D C 0.645 177.030 176.300 0.141 0.000 1.070 275 D CA -0.388 53.599 54.000 -0.022 0.000 0.839 275 D CB 1.610 42.486 40.800 0.126 0.000 1.079 275 D HN 0.456 nan 8.370 nan 0.000 0.521 276 L N 2.370 123.618 121.223 0.042 0.000 2.265 276 L HA -0.074 4.303 4.340 0.061 0.000 0.215 276 L C 1.122 178.113 176.870 0.201 0.000 1.117 276 L CA 0.713 55.631 54.840 0.130 0.000 0.782 276 L CB -0.024 42.053 42.059 0.030 0.000 0.914 276 L HN 0.384 nan 8.230 nan 0.000 0.441 277 D N -0.235 120.261 120.400 0.160 0.000 2.347 277 D HA -0.062 4.615 4.640 0.061 0.000 0.215 277 D C 2.127 178.519 176.300 0.153 0.000 0.976 277 D CA 0.398 54.475 54.000 0.130 0.000 0.884 277 D CB 0.029 40.882 40.800 0.088 0.000 0.915 277 D HN 0.215 nan 8.370 nan 0.000 0.526 278 R N 0.154 120.797 120.500 0.239 0.000 2.235 278 R HA -0.014 4.363 4.340 0.061 0.000 0.213 278 R C 2.073 178.415 176.300 0.070 0.000 1.059 278 R CA 0.169 56.368 56.100 0.165 0.000 0.997 278 R CB -0.704 29.737 30.300 0.235 0.000 0.884 278 R HN 0.251 nan 8.270 nan 0.000 0.462 279 C N 0.333 119.698 119.300 0.108 0.000 2.413 279 C HA -0.094 4.403 4.460 0.061 0.000 0.277 279 C C 2.549 177.563 174.990 0.040 0.000 1.265 279 C CA 0.666 59.710 59.018 0.044 0.000 1.752 279 C CB -0.900 26.892 27.740 0.085 0.000 1.998 279 C HN 0.466 nan 8.230 nan 0.000 0.489 280 R N 0.817 121.355 120.500 0.063 0.000 2.152 280 R HA -0.121 4.256 4.340 0.061 0.000 0.232 280 R C 1.985 178.374 176.300 0.147 0.000 1.117 280 R CA 1.137 57.282 56.100 0.075 0.000 0.981 280 R CB -0.313 30.033 30.300 0.078 0.000 0.870 280 R HN 0.680 nan 8.270 nan 0.000 0.451 281 E N 0.075 120.338 120.200 0.106 0.000 2.204 281 E HA -0.161 4.226 4.350 0.061 0.000 0.195 281 E C 1.487 178.151 176.600 0.107 0.000 0.990 281 E CA 0.719 57.166 56.400 0.079 0.000 0.821 281 E CB 0.140 29.839 29.700 -0.002 0.000 0.750 281 E HN 0.196 nan 8.360 nan 0.000 0.477 282 L N -0.118 121.171 121.223 0.109 0.000 2.269 282 L HA 0.060 4.437 4.340 0.061 0.000 0.200 282 L C 2.121 179.078 176.870 0.146 0.000 1.069 282 L CA 0.918 55.843 54.840 0.141 0.000 0.804 282 L CB -0.703 41.481 42.059 0.207 0.000 0.987 282 L HN 0.018 nan 8.230 nan 0.000 0.468 283 R N 0.452 120.993 120.500 0.068 0.000 2.236 283 R HA -0.005 4.372 4.340 0.061 0.000 0.208 283 R C 1.529 177.787 176.300 -0.071 0.000 1.036 283 R CA 0.446 56.513 56.100 -0.054 0.000 1.001 283 R CB 0.006 30.207 30.300 -0.165 0.000 0.896 283 R HN 0.482 nan 8.270 nan 0.000 0.464 284 E N -1.038 119.138 120.200 -0.040 0.000 2.474 284 E HA 0.051 4.438 4.350 0.061 0.000 0.195 284 E C 0.547 176.889 176.600 -0.431 0.000 1.039 284 E CA 0.088 56.359 56.400 -0.214 0.000 0.881 284 E CB 0.460 30.021 29.700 -0.231 0.000 0.970 284 E HN 0.389 nan 8.360 nan 0.000 0.486 285 H N -0.425 118.653 119.070 0.013 0.000 5.245 285 H HA 0.166 4.759 4.556 0.061 0.000 0.096 285 H C 1.820 177.191 175.328 0.073 0.000 1.319 285 H CA -0.378 55.686 56.048 0.027 0.000 0.437 285 H CB -0.383 29.372 29.762 -0.011 0.000 1.673 285 H HN -0.056 nan 8.280 nan 0.000 0.157 286 I N 0.753 121.353 120.570 0.051 0.000 2.335 286 I HA -0.235 3.972 4.170 0.061 0.000 0.251 286 I C 0.250 176.222 176.117 -0.242 0.000 1.129 286 I CA 1.449 62.604 61.300 -0.242 0.000 1.402 286 I CB 0.109 37.757 38.000 -0.587 0.000 1.069 286 I HN 0.080 nan 8.210 nan 0.000 0.424 287 F N 0.727 120.788 119.950 0.185 0.000 2.963 287 F HA 0.301 4.866 4.527 0.064 0.000 0.321 287 F C 0.396 176.338 175.800 0.238 0.000 1.234 287 F CA -1.036 57.115 58.000 0.252 0.000 1.296 287 F CB -0.885 38.211 39.000 0.159 0.000 0.981 287 F HN -0.052 nan 8.300 nan 0.000 0.507 288 N N 1.361 120.264 118.700 0.339 0.000 2.421 288 N HA -0.041 4.736 4.740 0.061 0.000 0.260 288 N C 1.142 176.800 175.510 0.247 0.000 1.173 288 N CA 0.246 53.353 53.050 0.095 0.000 0.960 288 N CB 0.028 38.427 38.487 -0.146 0.000 1.273 288 N HN 0.038 nan 8.380 nan 0.000 0.497 289 F N 2.485 122.469 119.950 0.056 0.000 2.091 289 F HA -0.163 4.406 4.527 0.070 0.000 0.299 289 F C 2.170 177.981 175.800 0.018 0.000 1.103 289 F CA 0.915 58.956 58.000 0.068 0.000 1.228 289 F CB -0.514 38.520 39.000 0.056 0.000 0.984 289 F HN 0.439 nan 8.300 nan 0.000 0.477 290 K N 0.323 120.824 120.400 0.168 0.000 2.044 290 K HA -0.172 4.185 4.320 0.061 0.000 0.210 290 K C 2.263 178.850 176.600 -0.021 0.000 1.049 290 K CA 1.486 57.804 56.287 0.052 0.000 0.927 290 K CB -0.879 31.624 32.500 0.005 0.000 0.713 290 K HN 0.243 nan 8.250 nan 0.000 0.443 291 A N 0.197 122.929 122.820 -0.147 0.000 1.933 291 A HA -0.173 4.184 4.320 0.061 0.000 0.218 291 A C 1.604 179.084 177.584 -0.173 0.000 1.175 291 A CA 1.730 53.591 52.037 -0.294 0.000 0.628 291 A CB -0.458 18.143 19.000 -0.665 0.000 0.814 291 A HN 0.520 nan 8.150 nan 0.000 0.444 292 H N -2.568 116.567 119.070 0.109 0.000 2.927 292 H HA 0.256 4.848 4.556 0.060 0.000 0.255 292 H C 0.695 176.092 175.328 0.114 0.000 0.974 292 H CA -0.581 55.532 56.048 0.108 0.000 1.199 292 H CB 0.419 30.261 29.762 0.133 0.000 1.447 292 H HN 0.211 nan 8.280 nan 0.000 0.467 293 R N 1.785 122.419 120.500 0.223 0.000 2.641 293 R HA 0.106 4.483 4.340 0.061 0.000 0.269 293 R C -0.291 176.051 176.300 0.070 0.000 1.074 293 R CA 0.184 56.396 56.100 0.187 0.000 1.133 293 R CB 0.543 30.926 30.300 0.137 0.000 1.029 293 R HN 0.221 nan 8.270 nan 0.000 0.488 294 Q N 2.536 122.297 119.800 -0.064 0.000 3.122 294 Q HA 0.190 4.567 4.340 0.061 0.000 0.282 294 Q C -2.163 173.337 176.000 -0.833 0.000 0.947 294 Q CA -1.625 54.016 55.803 -0.272 0.000 0.812 294 Q CB 1.669 30.394 28.738 -0.021 0.000 1.333 294 Q HN 0.437 nan 8.270 nan 0.000 0.430 295 P HA -0.159 nan 4.420 nan 0.000 0.230 295 P C 1.381 178.373 177.300 -0.515 0.000 1.158 295 P CA 0.899 63.537 63.100 -0.770 0.000 0.769 295 P CB 0.370 31.934 31.700 -0.227 0.000 0.807 296 Q N -0.583 118.921 119.800 -0.493 0.000 2.364 296 Q HA -0.183 4.194 4.340 0.061 0.000 0.207 296 Q C 0.781 176.491 176.000 -0.483 0.000 0.970 296 Q CA 1.734 57.272 55.803 -0.442 0.000 0.888 296 Q CB -1.301 27.154 28.738 -0.472 0.000 0.951 296 Q HN 0.441 nan 8.270 nan 0.000 0.469 297 H N -1.115 117.782 119.070 -0.288 0.000 2.551 297 H HA 0.118 4.710 4.556 0.059 0.000 0.271 297 H C 0.201 175.591 175.328 0.104 0.000 0.984 297 H CA 0.192 56.180 56.048 -0.100 0.000 1.164 297 H CB 0.384 30.110 29.762 -0.059 0.000 1.437 297 H HN 0.188 nan 8.280 nan 0.000 0.550 298 Y N -0.816 119.520 120.300 0.060 0.000 2.457 298 Y HA 0.267 4.838 4.550 0.035 0.000 0.263 298 Y C 2.237 178.154 175.900 0.028 0.000 1.164 298 Y CA -0.199 57.922 58.100 0.036 0.000 1.274 298 Y CB -0.499 37.965 38.460 0.007 0.000 1.097 298 Y HN 0.204 nan 8.280 nan 0.000 0.523 299 G N 0.795 109.681 108.800 0.143 0.000 2.507 299 G HA2 -0.310 3.687 3.960 0.061 0.000 0.221 299 G HA3 -0.310 3.687 3.960 0.061 0.000 0.221 299 G C 1.697 176.656 174.900 0.098 0.000 1.119 299 G CA 1.112 46.267 45.100 0.092 0.000 0.751 299 G HN 0.412 nan 8.290 nan 0.000 0.574 300 L N 0.644 121.928 121.223 0.102 0.000 2.191 300 L HA 0.118 4.495 4.340 0.061 0.000 0.212 300 L C 2.530 179.459 176.870 0.098 0.000 1.103 300 L CA 1.084 55.977 54.840 0.087 0.000 0.769 300 L CB -0.214 41.892 42.059 0.078 0.000 0.908 300 L HN 0.299 nan 8.230 nan 0.000 0.438 301 I N -0.537 120.096 120.570 0.106 0.000 2.394 301 I HA -0.206 4.001 4.170 0.061 0.000 0.251 301 I C 2.192 178.386 176.117 0.129 0.000 1.136 301 I CA 1.099 62.460 61.300 0.101 0.000 1.425 301 I CB -0.472 37.570 38.000 0.070 0.000 1.079 301 I HN 0.345 nan 8.210 nan 0.000 0.425 302 A N -0.216 122.688 122.820 0.140 0.000 2.275 302 A HA 0.100 4.457 4.320 0.061 0.000 0.212 302 A C 0.751 178.479 177.584 0.241 0.000 1.201 302 A CA -0.086 52.060 52.037 0.182 0.000 0.843 302 A CB -0.287 18.807 19.000 0.156 0.000 0.873 302 A HN 0.287 nan 8.150 nan 0.000 0.492 303 E N -0.036 120.265 120.200 0.169 0.000 2.316 303 E HA 0.465 4.852 4.350 0.061 0.000 0.275 303 E C -0.676 176.058 176.600 0.224 0.000 1.029 303 E CA -0.100 56.367 56.400 0.113 0.000 0.871 303 E CB 0.553 30.284 29.700 0.052 0.000 1.022 303 E HN 0.534 nan 8.360 nan 0.000 0.418 304 F N 0.000 119.969 119.950 0.032 0.000 2.286 304 F HA 0.000 4.553 4.527 0.044 0.000 0.279 304 F CA 0.000 58.017 58.000 0.028 0.000 1.383 304 F CB 0.000 39.015 39.000 0.025 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574