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 1urp_1_B DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 2 D N 1.409 121.816 120.400 0.012 0.000 2.368 2 D HA 0.172 4.812 4.640 -0.001 0.000 0.240 2 D C -0.357 176.070 176.300 0.213 0.000 1.169 2 D CA 0.581 54.653 54.000 0.119 0.000 0.906 2 D CB 1.187 42.099 40.800 0.187 0.000 1.187 2 D HN 0.305 nan 8.370 nan 0.000 0.435 3 T N 1.367 116.021 114.554 0.167 0.000 2.807 3 T HA 0.545 4.895 4.350 -0.001 0.000 0.279 3 T C 0.133 174.870 174.700 0.062 0.000 0.993 3 T CA -0.520 61.653 62.100 0.122 0.000 0.970 3 T CB 0.700 69.607 68.868 0.065 0.000 0.950 3 T HN 0.134 nan 8.240 nan 0.000 0.441 4 I N 2.520 123.092 120.570 0.005 0.000 2.377 4 I HA 0.648 4.817 4.170 -0.001 0.000 0.293 4 I C 0.229 176.321 176.117 -0.042 0.000 0.987 4 I CA -0.919 60.325 61.300 -0.093 0.000 1.185 4 I CB 1.524 39.376 38.000 -0.247 0.000 1.341 4 I HN 0.656 nan 8.210 nan 0.000 0.455 5 A N 6.571 129.370 122.820 -0.036 0.000 2.324 5 A HA 0.795 5.115 4.320 -0.001 0.000 0.330 5 A C -1.170 176.403 177.584 -0.018 0.000 1.165 5 A CA -0.473 51.554 52.037 -0.017 0.000 0.813 5 A CB 1.380 20.375 19.000 -0.007 0.000 1.197 5 A HN 0.591 nan 8.150 nan 0.000 0.484 6 L N 3.104 124.322 121.223 -0.008 0.000 2.372 6 L HA 0.594 4.934 4.340 -0.001 0.000 0.273 6 L C -1.186 175.687 176.870 0.005 0.000 0.989 6 L CA -0.230 54.609 54.840 -0.001 0.000 0.841 6 L CB 1.692 43.753 42.059 0.003 0.000 1.225 6 L HN 0.354 nan 8.230 nan 0.000 0.414 7 V N 6.158 126.075 119.914 0.005 0.000 2.334 7 V HA 0.390 4.510 4.120 -0.001 0.000 0.267 7 V C 0.048 176.142 176.094 -0.001 0.000 1.040 7 V CA -0.478 61.821 62.300 -0.001 0.000 0.866 7 V CB 1.295 33.116 31.823 -0.004 0.000 1.019 7 V HN 0.591 nan 8.190 nan 0.000 0.468 8 V N 5.452 125.360 119.914 -0.009 0.000 2.532 8 V HA 0.315 4.435 4.120 -0.001 0.000 0.295 8 V C 1.521 177.550 176.094 -0.107 0.000 1.041 8 V CA 0.697 62.983 62.300 -0.023 0.000 0.926 8 V CB 2.313 34.152 31.823 0.027 0.000 0.992 8 V HN 1.032 nan 8.190 nan 0.000 0.457 9 S N 4.359 119.920 115.700 -0.231 0.000 2.365 9 S HA -0.094 4.375 4.470 -0.001 0.000 0.225 9 S C 0.884 175.303 174.600 -0.302 0.000 1.039 9 S CA 1.578 59.583 58.200 -0.324 0.000 1.033 9 S CB -0.249 62.634 63.200 -0.528 0.000 0.887 9 S HN 1.149 nan 8.310 nan 0.000 0.447 10 T N -1.370 112.971 114.554 -0.355 0.000 2.802 10 T HA 0.562 4.912 4.350 -0.001 0.000 0.311 10 T C -1.017 173.670 174.700 -0.021 0.000 1.405 10 T CA -0.779 61.226 62.100 -0.159 0.000 1.016 10 T CB 1.192 69.974 68.868 -0.143 0.000 1.352 10 T HN 0.182 nan 8.240 nan 0.000 0.498 11 L N 2.855 124.098 121.223 0.033 0.000 3.168 11 L HA 0.435 4.775 4.340 -0.001 0.000 0.277 11 L C 1.334 178.256 176.870 0.087 0.000 1.245 11 L CA 0.003 54.893 54.840 0.084 0.000 1.035 11 L CB 0.016 42.107 42.059 0.054 0.000 1.399 11 L HN 0.593 nan 8.230 nan 0.000 0.580 12 N N 0.060 118.811 118.700 0.085 0.000 2.353 12 N HA -0.008 4.731 4.740 -0.001 0.000 0.185 12 N C 0.280 175.854 175.510 0.107 0.000 1.098 12 N CA -0.008 53.087 53.050 0.075 0.000 0.872 12 N CB 0.431 38.947 38.487 0.048 0.000 0.970 12 N HN 0.160 nan 8.380 nan 0.000 0.467 13 N N -0.252 118.556 118.700 0.180 0.000 2.258 13 N HA 0.276 5.015 4.740 -0.001 0.000 0.299 13 N C -2.293 173.336 175.510 0.197 0.000 1.047 13 N CA -2.235 50.940 53.050 0.208 0.000 0.814 13 N CB 1.904 40.590 38.487 0.331 0.000 1.413 13 N HN -0.248 nan 8.380 nan 0.000 0.478 14 P HA -0.056 nan 4.420 nan 0.000 0.216 14 P C 1.251 178.588 177.300 0.062 0.000 1.150 14 P CA 0.863 64.010 63.100 0.079 0.000 0.837 14 P CB -0.008 31.721 31.700 0.050 0.000 0.786 15 F N -0.152 119.723 119.950 -0.126 0.000 2.091 15 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 15 F C 1.828 177.423 175.800 -0.341 0.000 1.103 15 F CA 1.685 59.504 58.000 -0.303 0.000 1.228 15 F CB -0.832 37.855 39.000 -0.522 0.000 0.984 15 F HN -0.229 nan 8.300 nan 0.000 0.477 16 F N -0.746 119.374 119.950 0.282 0.000 2.456 16 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 16 F C 2.205 178.028 175.800 0.038 0.000 1.104 16 F CA 0.715 58.813 58.000 0.164 0.000 1.435 16 F CB -1.030 38.080 39.000 0.184 0.000 1.078 16 F HN -0.194 nan 8.300 nan 0.000 0.546 17 V N -1.176 118.830 119.914 0.152 0.000 2.379 17 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 17 V C 2.264 178.358 176.094 0.000 0.000 1.044 17 V CA 1.970 64.314 62.300 0.073 0.000 1.036 17 V CB -0.699 31.160 31.823 0.059 0.000 0.664 17 V HN 0.261 nan 8.190 nan 0.000 0.453 18 S N 0.055 115.715 115.700 -0.067 0.000 2.368 18 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 18 S C 1.914 176.424 174.600 -0.149 0.000 1.030 18 S CA 1.681 59.804 58.200 -0.129 0.000 0.999 18 S CB -0.403 62.671 63.200 -0.210 0.000 0.844 18 S HN 0.518 nan 8.310 nan 0.000 0.459 19 L N 1.784 122.896 121.223 -0.185 0.000 2.012 19 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 19 L C 2.436 179.287 176.870 -0.031 0.000 1.073 19 L CA 1.791 56.554 54.840 -0.127 0.000 0.748 19 L CB -0.318 41.714 42.059 -0.046 0.000 0.891 19 L HN 0.244 nan 8.230 nan 0.000 0.431 20 K N -0.514 119.896 120.400 0.016 0.000 2.026 20 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 20 K C 1.689 178.286 176.600 -0.005 0.000 1.048 20 K CA 1.980 58.279 56.287 0.020 0.000 0.929 20 K CB -0.196 32.328 32.500 0.039 0.000 0.713 20 K HN 0.350 nan 8.250 nan 0.000 0.439 21 D N 0.106 120.496 120.400 -0.017 0.000 2.104 21 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 21 D C 1.899 178.180 176.300 -0.031 0.000 0.994 21 D CA 1.564 55.550 54.000 -0.022 0.000 0.830 21 D CB -0.650 40.133 40.800 -0.029 0.000 0.959 21 D HN 0.515 nan 8.370 nan 0.000 0.452 22 G N 0.665 109.435 108.800 -0.050 0.000 2.442 22 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 22 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 22 G C 1.704 176.580 174.900 -0.040 0.000 1.141 22 G CA 1.299 46.367 45.100 -0.054 0.000 0.763 22 G HN 0.413 nan 8.290 nan 0.000 0.554 23 A N 0.103 122.903 122.820 -0.034 0.000 1.898 23 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 23 A C 2.298 179.874 177.584 -0.014 0.000 1.181 23 A CA 2.175 54.197 52.037 -0.026 0.000 0.620 23 A CB -0.431 18.557 19.000 -0.020 0.000 0.819 23 A HN 0.411 nan 8.150 nan 0.000 0.442 24 Q N 0.183 119.978 119.800 -0.007 0.000 2.020 24 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 24 Q C 2.106 178.110 176.000 0.006 0.000 0.982 24 Q CA 2.252 58.057 55.803 0.003 0.000 0.838 24 Q CB -0.289 28.451 28.738 0.003 0.000 0.899 24 Q HN 0.583 nan 8.270 nan 0.000 0.423 25 K N -0.202 120.196 120.400 -0.004 0.000 2.032 25 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 25 K C 2.025 178.627 176.600 0.002 0.000 1.048 25 K CA 1.747 58.032 56.287 -0.004 0.000 0.927 25 K CB -0.097 32.395 32.500 -0.014 0.000 0.712 25 K HN 0.215 nan 8.250 nan 0.000 0.441 26 E N 0.252 120.450 120.200 -0.002 0.000 2.106 26 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 26 E C 1.577 178.200 176.600 0.039 0.000 0.984 26 E CA 1.311 57.714 56.400 0.005 0.000 0.806 26 E CB -0.102 29.588 29.700 -0.016 0.000 0.750 26 E HN 0.338 nan 8.360 nan 0.000 0.458 27 A N 0.847 123.694 122.820 0.045 0.000 1.902 27 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 27 A C 1.887 179.545 177.584 0.122 0.000 1.181 27 A CA 1.816 53.918 52.037 0.108 0.000 0.623 27 A CB -0.702 18.339 19.000 0.069 0.000 0.818 27 A HN 0.271 nan 8.150 nan 0.000 0.443 28 D N -0.416 120.021 120.400 0.063 0.000 2.104 28 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 28 D C 1.889 178.207 176.300 0.029 0.000 0.994 28 D CA 1.752 55.776 54.000 0.040 0.000 0.830 28 D CB -0.265 40.547 40.800 0.020 0.000 0.959 28 D HN 0.569 nan 8.370 nan 0.000 0.452 29 K N 0.384 120.801 120.400 0.029 0.000 2.103 29 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 29 K C 1.900 178.513 176.600 0.022 0.000 1.048 29 K CA 0.817 57.115 56.287 0.018 0.000 0.930 29 K CB -0.080 32.428 32.500 0.013 0.000 0.716 29 K HN 0.105 nan 8.250 nan 0.000 0.444 30 L N -0.641 120.620 121.223 0.063 0.000 2.592 30 L HA 0.203 4.542 4.340 -0.001 0.000 0.227 30 L C 0.810 177.647 176.870 -0.056 0.000 1.127 30 L CA 0.345 55.227 54.840 0.070 0.000 0.884 30 L CB 0.249 42.440 42.059 0.220 0.000 1.065 30 L HN 0.593 nan 8.230 nan 0.000 0.457 31 G N -0.740 108.027 108.800 -0.055 0.000 2.142 31 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.225 31 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.225 31 G C -0.304 174.447 174.900 -0.248 0.000 1.015 31 G CA -0.401 44.603 45.100 -0.159 0.000 0.716 31 G HN 0.243 nan 8.290 nan 0.000 0.508 32 Y N -0.256 120.039 120.300 -0.008 0.000 2.528 32 Y HA 0.591 5.140 4.550 -0.001 0.000 0.335 32 Y C 0.620 176.517 175.900 -0.005 0.000 1.093 32 Y CA -1.208 56.888 58.100 -0.006 0.000 1.134 32 Y CB 1.195 39.651 38.460 -0.007 0.000 1.253 32 Y HN 0.048 nan 8.280 nan 0.000 0.478 33 N N 2.137 120.951 118.700 0.191 0.000 2.426 33 N HA 0.200 4.940 4.740 -0.001 0.000 0.257 33 N C -1.629 173.936 175.510 0.091 0.000 1.002 33 N CA -0.339 52.773 53.050 0.104 0.000 0.942 33 N CB 1.080 39.610 38.487 0.072 0.000 1.112 33 N HN 0.466 nan 8.380 nan 0.000 0.499 34 L N 4.682 125.941 121.223 0.060 0.000 2.264 34 L HA 0.342 4.681 4.340 -0.001 0.000 0.289 34 L C -0.699 176.184 176.870 0.021 0.000 1.044 34 L CA -0.477 54.381 54.840 0.031 0.000 0.807 34 L CB 1.196 43.266 42.059 0.020 0.000 1.192 34 L HN 0.150 nan 8.230 nan 0.000 0.425 35 V N 6.383 126.306 119.914 0.015 0.000 2.406 35 V HA 0.356 4.475 4.120 -0.001 0.000 0.272 35 V C -0.187 175.911 176.094 0.007 0.000 1.043 35 V CA -0.516 61.791 62.300 0.012 0.000 0.915 35 V CB 1.478 33.308 31.823 0.011 0.000 0.988 35 V HN 0.505 nan 8.190 nan 0.000 0.466 36 V N 7.230 127.149 119.914 0.009 0.000 2.384 36 V HA 0.491 4.610 4.120 -0.001 0.000 0.287 36 V C -0.168 175.930 176.094 0.006 0.000 1.020 36 V CA -0.479 61.826 62.300 0.008 0.000 0.850 36 V CB 1.582 33.412 31.823 0.012 0.000 0.987 36 V HN 0.609 nan 8.190 nan 0.000 0.436 37 L N 3.785 125.010 121.223 0.003 0.000 2.333 37 L HA 0.567 4.906 4.340 -0.001 0.000 0.280 37 L C -0.649 176.217 176.870 -0.006 0.000 1.004 37 L CA -0.558 54.281 54.840 -0.001 0.000 0.820 37 L CB 2.095 44.153 42.059 -0.003 0.000 1.247 37 L HN 0.553 nan 8.230 nan 0.000 0.416 38 D N 1.020 121.415 120.400 -0.008 0.000 2.249 38 D HA 0.184 4.824 4.640 -0.001 0.000 0.246 38 D C 0.513 176.797 176.300 -0.027 0.000 1.114 38 D CA -0.059 53.931 54.000 -0.017 0.000 0.854 38 D CB 1.839 42.634 40.800 -0.009 0.000 1.132 38 D HN 0.346 nan 8.370 nan 0.000 0.461 39 S N 2.230 117.903 115.700 -0.045 0.000 2.528 39 S HA -0.043 4.426 4.470 -0.001 0.000 0.219 39 S C 0.479 175.049 174.600 -0.049 0.000 0.985 39 S CA -0.018 58.154 58.200 -0.047 0.000 0.914 39 S CB -0.149 63.014 63.200 -0.061 0.000 0.776 39 S HN 0.663 nan 8.310 nan 0.000 0.526 40 Q N 1.172 120.940 119.800 -0.052 0.000 2.457 40 Q HA -0.212 4.127 4.340 -0.001 0.000 0.283 40 Q C -0.463 175.505 176.000 -0.053 0.000 1.234 40 Q CA 0.288 56.065 55.803 -0.044 0.000 0.877 40 Q CB -1.744 26.978 28.738 -0.026 0.000 1.250 40 Q HN 0.374 nan 8.270 nan 0.000 0.481 41 N N -0.028 118.622 118.700 -0.083 0.000 2.721 41 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 41 N C -1.106 174.369 175.510 -0.058 0.000 1.072 41 N CA 1.493 54.491 53.050 -0.087 0.000 0.710 41 N CB -0.713 37.728 38.487 -0.076 0.000 0.993 41 N HN 0.610 nan 8.380 nan 0.000 0.547 42 N N -0.224 118.447 118.700 -0.050 0.000 2.504 42 N HA 0.391 5.130 4.740 -0.001 0.000 0.280 42 N C -2.022 173.468 175.510 -0.033 0.000 1.052 42 N CA -1.891 51.138 53.050 -0.035 0.000 0.887 42 N CB 1.671 40.142 38.487 -0.027 0.000 1.323 42 N HN -0.227 nan 8.380 nan 0.000 0.509 43 P HA -0.105 nan 4.420 nan 0.000 0.216 43 P C 0.873 178.162 177.300 -0.018 0.000 1.150 43 P CA 1.449 64.535 63.100 -0.024 0.000 0.843 43 P CB 0.282 31.971 31.700 -0.019 0.000 0.787 44 A N -0.236 122.575 122.820 -0.016 0.000 1.902 44 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 44 A C 2.291 179.867 177.584 -0.013 0.000 1.181 44 A CA 2.166 54.195 52.037 -0.013 0.000 0.623 44 A CB -1.099 17.895 19.000 -0.011 0.000 0.818 44 A HN 0.079 nan 8.150 nan 0.000 0.443 45 K N 0.379 120.769 120.400 -0.016 0.000 2.097 45 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 45 K C 1.932 178.521 176.600 -0.017 0.000 1.050 45 K CA 1.822 58.100 56.287 -0.016 0.000 0.938 45 K CB -0.274 32.215 32.500 -0.018 0.000 0.718 45 K HN 0.612 nan 8.250 nan 0.000 0.442 46 E N -0.131 120.056 120.200 -0.022 0.000 2.077 46 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 46 E C 1.890 178.481 176.600 -0.014 0.000 0.989 46 E CA 1.266 57.653 56.400 -0.022 0.000 0.800 46 E CB -0.171 29.513 29.700 -0.027 0.000 0.746 46 E HN 0.276 nan 8.360 nan 0.000 0.452 47 L N 0.917 122.133 121.223 -0.012 0.000 2.046 47 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 47 L C 2.320 179.186 176.870 -0.006 0.000 1.077 47 L CA 2.246 57.081 54.840 -0.008 0.000 0.747 47 L CB -0.744 41.311 42.059 -0.007 0.000 0.896 47 L HN 0.209 nan 8.230 nan 0.000 0.432 48 A N -0.641 122.175 122.820 -0.007 0.000 1.933 48 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 48 A C 2.079 179.660 177.584 -0.005 0.000 1.175 48 A CA 1.753 53.787 52.037 -0.005 0.000 0.628 48 A CB -0.759 18.238 19.000 -0.006 0.000 0.814 48 A HN 0.585 nan 8.150 nan 0.000 0.444 49 N N 0.242 118.938 118.700 -0.007 0.000 2.084 49 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 49 N C 1.673 177.181 175.510 -0.003 0.000 1.030 49 N CA 1.675 54.722 53.050 -0.005 0.000 0.849 49 N CB -0.638 37.844 38.487 -0.008 0.000 1.012 49 N HN 0.257 nan 8.380 nan 0.000 0.423 50 V N 1.423 121.335 119.914 -0.003 0.000 2.427 50 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 50 V C 2.297 178.391 176.094 0.000 0.000 1.051 50 V CA 1.469 63.769 62.300 -0.001 0.000 1.048 50 V CB -0.533 31.289 31.823 -0.001 0.000 0.666 50 V HN 0.330 nan 8.190 nan 0.000 0.456 51 Q N -0.599 119.201 119.800 -0.001 0.000 2.084 51 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 51 Q C 2.174 178.174 176.000 0.001 0.000 0.978 51 Q CA 1.764 57.567 55.803 0.000 0.000 0.844 51 Q CB -0.258 28.480 28.738 -0.000 0.000 0.898 51 Q HN 0.558 nan 8.270 nan 0.000 0.426 52 D N 0.642 121.042 120.400 0.001 0.000 2.116 52 D HA -0.157 4.483 4.640 -0.001 0.000 0.193 52 D C 1.831 178.133 176.300 0.003 0.000 0.998 52 D CA 1.062 55.063 54.000 0.001 0.000 0.836 52 D CB -0.125 40.676 40.800 0.001 0.000 0.951 52 D HN 0.157 nan 8.370 nan 0.000 0.449 53 L N 0.315 121.539 121.223 0.002 0.000 2.083 53 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 53 L C 2.666 179.538 176.870 0.004 0.000 1.083 53 L CA 1.645 56.487 54.840 0.003 0.000 0.752 53 L CB -0.841 41.220 42.059 0.002 0.000 0.899 53 L HN 0.203 nan 8.230 nan 0.000 0.433 54 T N -2.100 112.456 114.554 0.004 0.000 2.708 54 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 54 T C 1.721 176.424 174.700 0.005 0.000 1.037 54 T CA 1.488 63.591 62.100 0.005 0.000 1.146 54 T CB -1.078 67.792 68.868 0.004 0.000 0.865 54 T HN 0.274 nan 8.240 nan 0.000 0.435 55 V N -0.270 119.647 119.914 0.005 0.000 3.141 55 V HA 0.199 4.318 4.120 -0.001 0.000 0.265 55 V C 2.011 178.109 176.094 0.006 0.000 1.126 55 V CA 0.814 63.117 62.300 0.005 0.000 1.141 55 V CB -1.097 30.728 31.823 0.004 0.000 0.743 55 V HN 0.396 nan 8.190 nan 0.000 0.492 56 R N 1.292 121.796 120.500 0.007 0.000 2.480 56 R HA 0.365 4.704 4.340 -0.001 0.000 0.277 56 R C 1.300 177.606 176.300 0.010 0.000 1.008 56 R CA 0.379 56.484 56.100 0.008 0.000 1.090 56 R CB 0.106 30.410 30.300 0.008 0.000 1.234 56 R HN 0.639 nan 8.270 nan 0.000 0.549 57 G N 2.428 111.234 108.800 0.010 0.000 2.369 57 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.286 57 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.286 57 G C -0.016 174.893 174.900 0.015 0.000 0.938 57 G CA 0.430 45.538 45.100 0.012 0.000 1.271 57 G HN 0.239 nan 8.290 nan 0.000 0.488 58 T N 1.511 116.073 114.554 0.012 0.000 2.869 58 T HA 0.326 4.675 4.350 -0.001 0.000 0.295 58 T C 1.718 176.425 174.700 0.012 0.000 0.987 58 T CA -0.301 61.806 62.100 0.012 0.000 1.109 58 T CB 1.664 70.536 68.868 0.005 0.000 0.932 58 T HN 0.319 nan 8.240 nan 0.000 0.518 59 K N 1.469 121.878 120.400 0.016 0.000 2.031 59 K HA 0.100 4.419 4.320 -0.001 0.000 0.205 59 K C 0.637 177.236 176.600 -0.000 0.000 1.049 59 K CA 1.065 57.362 56.287 0.017 0.000 0.939 59 K CB 0.173 32.695 32.500 0.038 0.000 0.717 59 K HN 0.465 nan 8.250 nan 0.000 0.438 60 I N 0.904 121.462 120.570 -0.021 0.000 2.769 60 I HA 0.241 4.411 4.170 -0.001 0.000 0.298 60 I C -0.881 175.218 176.117 -0.029 0.000 1.128 60 I CA -1.254 60.027 61.300 -0.031 0.000 1.031 60 I CB 1.925 39.889 38.000 -0.061 0.000 1.235 60 I HN -0.095 nan 8.210 nan 0.000 0.423 61 L N 6.261 127.475 121.223 -0.015 0.000 2.294 61 L HA 0.511 4.850 4.340 -0.001 0.000 0.283 61 L C -1.174 175.693 176.870 -0.005 0.000 1.015 61 L CA -0.105 54.729 54.840 -0.009 0.000 0.831 61 L CB 0.817 42.876 42.059 0.001 0.000 1.217 61 L HN 0.427 nan 8.230 nan 0.000 0.420 62 L N 6.864 128.081 121.223 -0.011 0.000 2.261 62 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 62 L C -0.321 176.559 176.870 0.017 0.000 1.059 62 L CA -0.117 54.724 54.840 0.001 0.000 0.816 62 L CB 1.211 43.262 42.059 -0.014 0.000 1.191 62 L HN 0.641 nan 8.230 nan 0.000 0.431 63 I N 4.808 125.399 120.570 0.035 0.000 2.465 63 I HA 0.270 4.439 4.170 -0.001 0.000 0.291 63 I C -0.486 175.668 176.117 0.062 0.000 1.014 63 I CA -0.379 60.944 61.300 0.037 0.000 1.093 63 I CB 1.716 39.732 38.000 0.027 0.000 1.267 63 I HN 0.639 nan 8.210 nan 0.000 0.431 64 N N 8.951 127.685 118.700 0.057 0.000 2.699 64 N HA 0.398 5.138 4.740 -0.001 0.000 0.232 64 N C -2.694 172.831 175.510 0.025 0.000 1.027 64 N CA -1.599 51.502 53.050 0.086 0.000 0.920 64 N CB 1.099 39.665 38.487 0.131 0.000 1.148 64 N HN 0.272 nan 8.380 nan 0.000 0.509 65 P HA -0.017 nan 4.420 nan 0.000 0.265 65 P C 1.051 178.327 177.300 -0.039 0.000 1.187 65 P CA 0.033 63.135 63.100 0.003 0.000 0.766 65 P CB 0.758 32.472 31.700 0.023 0.000 0.820 66 T N -1.634 112.884 114.554 -0.060 0.000 2.857 66 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 66 T C 0.419 175.088 174.700 -0.051 0.000 1.048 66 T CA 0.926 62.973 62.100 -0.088 0.000 1.139 66 T CB -0.163 68.656 68.868 -0.082 0.000 0.874 66 T HN 0.486 nan 8.240 nan 0.000 0.455 67 D N -0.635 119.748 120.400 -0.028 0.000 2.947 67 D HA 0.307 4.947 4.640 -0.001 0.000 0.224 67 D C 0.301 176.597 176.300 -0.006 0.000 1.230 67 D CA -0.411 53.580 54.000 -0.014 0.000 0.871 67 D CB 2.430 43.221 40.800 -0.015 0.000 1.671 67 D HN 0.017 nan 8.370 nan 0.000 0.507 68 S N 2.110 117.809 115.700 -0.001 0.000 2.370 68 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 68 S C 1.138 175.732 174.600 -0.009 0.000 1.033 68 S CA 1.138 59.334 58.200 -0.006 0.000 1.011 68 S CB 0.027 63.221 63.200 -0.010 0.000 0.852 68 S HN 0.555 nan 8.310 nan 0.000 0.457 69 D N 1.250 121.646 120.400 -0.007 0.000 2.137 69 D HA 0.078 4.717 4.640 -0.001 0.000 0.202 69 D C 2.115 178.410 176.300 -0.007 0.000 0.970 69 D CA 1.055 55.050 54.000 -0.008 0.000 0.837 69 D CB -0.279 40.518 40.800 -0.006 0.000 0.981 69 D HN 0.404 nan 8.370 nan 0.000 0.475 70 A N 0.889 123.704 122.820 -0.008 0.000 2.014 70 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 70 A C 2.262 179.841 177.584 -0.009 0.000 1.163 70 A CA 0.539 52.570 52.037 -0.009 0.000 0.652 70 A CB -0.478 18.515 19.000 -0.012 0.000 0.808 70 A HN 0.158 nan 8.150 nan 0.000 0.449 71 V N 0.096 120.005 119.914 -0.008 0.000 3.141 71 V HA -0.040 4.080 4.120 -0.001 0.000 0.265 71 V C 2.290 178.383 176.094 -0.003 0.000 1.126 71 V CA 1.446 63.743 62.300 -0.005 0.000 1.141 71 V CB -0.869 30.953 31.823 -0.001 0.000 0.743 71 V HN 0.564 nan 8.190 nan 0.000 0.492 72 G N 0.737 109.535 108.800 -0.004 0.000 2.574 72 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.220 72 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.220 72 G C 1.406 176.305 174.900 -0.002 0.000 1.173 72 G CA 1.275 46.373 45.100 -0.003 0.000 0.772 72 G HN 0.562 nan 8.290 nan 0.000 0.585 73 N N 1.039 119.738 118.700 -0.002 0.000 2.244 73 N HA -0.001 4.738 4.740 -0.001 0.000 0.183 73 N C 2.470 177.980 175.510 -0.001 0.000 1.016 73 N CA 1.161 54.210 53.050 -0.002 0.000 0.866 73 N CB -0.500 37.986 38.487 -0.003 0.000 0.980 73 N HN 0.350 nan 8.380 nan 0.000 0.430 74 A N 0.641 123.461 122.820 -0.001 0.000 1.902 74 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 74 A C 2.451 180.036 177.584 0.003 0.000 1.181 74 A CA 1.276 53.313 52.037 -0.000 0.000 0.623 74 A CB -0.754 18.245 19.000 -0.002 0.000 0.818 74 A HN 0.096 nan 8.150 nan 0.000 0.443 75 V N 0.019 119.936 119.914 0.004 0.000 2.343 75 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 75 V C 2.410 178.508 176.094 0.006 0.000 1.051 75 V CA 2.388 64.692 62.300 0.007 0.000 1.036 75 V CB -0.693 31.136 31.823 0.008 0.000 0.654 75 V HN 0.543 nan 8.190 nan 0.000 0.451 76 K N -0.520 119.882 120.400 0.004 0.000 2.147 76 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 76 K C 2.157 178.759 176.600 0.004 0.000 1.049 76 K CA 1.300 57.589 56.287 0.003 0.000 0.936 76 K CB -0.184 32.317 32.500 0.002 0.000 0.722 76 K HN 0.376 nan 8.250 nan 0.000 0.446 77 M N -0.110 119.492 119.600 0.003 0.000 2.175 77 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 77 M C 2.415 178.718 176.300 0.004 0.000 1.063 77 M CA 1.371 56.673 55.300 0.003 0.000 1.119 77 M CB -0.659 31.942 32.600 0.002 0.000 1.377 77 M HN 0.150 nan 8.290 nan 0.000 0.415 78 A N 1.122 123.945 122.820 0.005 0.000 1.898 78 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 78 A C 1.912 179.500 177.584 0.008 0.000 1.181 78 A CA 1.827 53.868 52.037 0.007 0.000 0.620 78 A CB -1.127 17.877 19.000 0.008 0.000 0.819 78 A HN 0.601 nan 8.150 nan 0.000 0.442 79 N N -0.804 117.901 118.700 0.008 0.000 2.104 79 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 79 N C 2.051 177.566 175.510 0.007 0.000 1.024 79 N CA 1.338 54.393 53.050 0.008 0.000 0.853 79 N CB -0.141 38.351 38.487 0.008 0.000 1.008 79 N HN 0.657 nan 8.380 nan 0.000 0.424 80 Q N 0.397 120.200 119.800 0.006 0.000 2.230 80 Q HA 0.014 4.354 4.340 -0.001 0.000 0.202 80 Q C 1.523 177.527 176.000 0.006 0.000 0.963 80 Q CA 0.837 56.643 55.803 0.005 0.000 0.866 80 Q CB 0.096 28.837 28.738 0.004 0.000 0.931 80 Q HN 0.355 nan 8.270 nan 0.000 0.452 81 A N 0.218 123.042 122.820 0.006 0.000 2.251 81 A HA 0.015 4.335 4.320 -0.001 0.000 0.209 81 A C 0.523 178.111 177.584 0.008 0.000 1.187 81 A CA 0.268 52.309 52.037 0.007 0.000 0.823 81 A CB 0.108 19.111 19.000 0.006 0.000 0.846 81 A HN 0.561 nan 8.150 nan 0.000 0.486 82 N N -1.215 117.490 118.700 0.008 0.000 2.818 82 N HA -0.134 4.605 4.740 -0.001 0.000 0.250 82 N C -0.640 174.876 175.510 0.010 0.000 1.108 82 N CA 0.880 53.936 53.050 0.010 0.000 0.745 82 N CB -1.185 37.308 38.487 0.010 0.000 1.104 82 N HN 0.561 nan 8.380 nan 0.000 0.557 83 I N 1.813 122.388 120.570 0.009 0.000 2.297 83 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 83 I C -1.947 174.175 176.117 0.009 0.000 1.033 83 I CA -1.636 59.669 61.300 0.009 0.000 1.253 83 I CB 0.995 38.999 38.000 0.007 0.000 1.396 83 I HN -0.202 nan 8.210 nan 0.000 0.476 84 P HA -0.013 nan 4.420 nan 0.000 0.263 84 P C -0.673 176.635 177.300 0.013 0.000 1.175 84 P CA 0.096 63.203 63.100 0.013 0.000 0.761 84 P CB 0.486 32.194 31.700 0.013 0.000 0.794 85 V N 5.243 125.169 119.914 0.021 0.000 2.513 85 V HA 0.458 4.578 4.120 -0.001 0.000 0.299 85 V C 0.314 176.433 176.094 0.040 0.000 1.035 85 V CA -0.425 61.890 62.300 0.026 0.000 0.889 85 V CB 1.610 33.449 31.823 0.027 0.000 0.988 85 V HN 0.368 nan 8.190 nan 0.000 0.440 86 I N 3.721 124.317 120.570 0.044 0.000 2.478 86 I HA 0.422 4.591 4.170 -0.001 0.000 0.287 86 I C 0.201 176.368 176.117 0.083 0.000 1.042 86 I CA -0.345 60.994 61.300 0.065 0.000 1.067 86 I CB 2.504 40.530 38.000 0.043 0.000 1.233 86 I HN 0.732 nan 8.210 nan 0.000 0.431 87 T N 4.931 119.570 114.554 0.142 0.000 2.928 87 T HA 0.761 5.110 4.350 -0.001 0.000 0.284 87 T C -0.493 174.311 174.700 0.173 0.000 1.008 87 T CA -0.737 61.478 62.100 0.191 0.000 1.057 87 T CB 1.456 70.494 68.868 0.284 0.000 1.018 87 T HN 0.346 nan 8.240 nan 0.000 0.493 88 L N 2.052 123.367 121.223 0.154 0.000 2.381 88 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 88 L C 0.593 177.580 176.870 0.194 0.000 0.988 88 L CA -0.730 54.171 54.840 0.101 0.000 0.824 88 L CB 1.583 43.700 42.059 0.098 0.000 1.263 88 L HN 0.983 nan 8.230 nan 0.000 0.410 89 D N 1.247 121.747 120.400 0.168 0.000 3.821 89 D HA -0.230 4.409 4.640 -0.001 0.000 0.204 89 D C 0.412 176.912 176.300 0.334 0.000 1.303 89 D CA 1.916 56.074 54.000 0.263 0.000 2.340 89 D CB -0.089 40.938 40.800 0.378 0.000 1.233 89 D HN 0.594 nan 8.370 nan 0.000 0.420 90 R N 0.870 121.560 120.500 0.317 0.000 2.445 90 R HA 0.515 4.854 4.340 -0.001 0.000 0.308 90 R C -0.268 176.126 176.300 0.156 0.000 0.961 90 R CA -0.525 55.700 56.100 0.209 0.000 0.862 90 R CB 1.522 31.893 30.300 0.118 0.000 1.144 90 R HN 0.256 nan 8.270 nan 0.000 0.447 91 Q N 0.621 120.370 119.800 -0.085 0.000 2.382 91 Q HA 0.362 4.701 4.340 -0.001 0.000 0.229 91 Q C -0.559 175.385 176.000 -0.094 0.000 1.006 91 Q CA -0.309 55.318 55.803 -0.293 0.000 0.916 91 Q CB 1.340 29.825 28.738 -0.421 0.000 1.235 91 Q HN 0.600 nan 8.270 nan 0.000 0.512 92 A N 1.264 124.040 122.820 -0.074 0.000 2.249 92 A HA 0.260 4.580 4.320 -0.001 0.000 0.314 92 A C 0.694 178.254 177.584 -0.040 0.000 1.290 92 A CA -0.533 51.485 52.037 -0.031 0.000 0.893 92 A CB 0.695 19.692 19.000 -0.005 0.000 1.165 92 A HN 0.839 nan 8.150 nan 0.000 0.530 93 T N 1.815 116.350 114.554 -0.031 0.000 2.684 93 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 93 T C 0.938 175.626 174.700 -0.020 0.000 1.036 93 T CA 1.460 63.544 62.100 -0.027 0.000 1.148 93 T CB -0.095 68.762 68.868 -0.019 0.000 0.863 93 T HN 0.601 nan 8.240 nan 0.000 0.436 94 K N 0.559 120.951 120.400 -0.013 0.000 2.281 94 K HA 0.597 4.916 4.320 -0.001 0.000 0.242 94 K C 0.172 176.769 176.600 -0.005 0.000 0.971 94 K CA -0.330 55.952 56.287 -0.009 0.000 0.834 94 K CB 1.995 34.492 32.500 -0.006 0.000 1.181 94 K HN 0.425 nan 8.250 nan 0.000 0.435 95 G N 1.188 109.987 108.800 -0.002 0.000 2.650 95 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 95 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 95 G C -1.331 173.572 174.900 0.004 0.000 1.205 95 G CA -0.953 44.148 45.100 0.002 0.000 0.781 95 G HN 0.507 nan 8.290 nan 0.000 0.648 96 E N -0.322 119.883 120.200 0.008 0.000 2.167 96 E HA 0.488 4.838 4.350 -0.001 0.000 0.284 96 E C -0.102 176.508 176.600 0.018 0.000 1.016 96 E CA -0.711 55.696 56.400 0.011 0.000 0.817 96 E CB 2.176 31.883 29.700 0.011 0.000 1.080 96 E HN 0.406 nan 8.360 nan 0.000 0.397 97 V N 4.012 123.939 119.914 0.023 0.000 2.495 97 V HA 0.048 4.167 4.120 -0.001 0.000 0.298 97 V C 0.930 177.050 176.094 0.044 0.000 1.031 97 V CA -0.502 61.820 62.300 0.037 0.000 0.871 97 V CB 1.780 33.630 31.823 0.045 0.000 0.988 97 V HN 0.621 nan 8.190 nan 0.000 0.432 98 V N 2.684 122.628 119.914 0.050 0.000 2.488 98 V HA 0.064 4.183 4.120 -0.001 0.000 0.246 98 V C 0.874 177.013 176.094 0.075 0.000 1.046 98 V CA 1.460 63.792 62.300 0.054 0.000 1.053 98 V CB 0.398 32.252 31.823 0.050 0.000 0.679 98 V HN 0.808 nan 8.190 nan 0.000 0.458 99 S N -2.040 113.720 115.700 0.100 0.000 2.543 99 S HA 0.524 4.993 4.470 -0.001 0.000 0.274 99 S C -1.667 173.040 174.600 0.178 0.000 1.149 99 S CA -0.632 57.649 58.200 0.136 0.000 0.866 99 S CB 1.474 64.792 63.200 0.196 0.000 1.111 99 S HN 0.577 nan 8.310 nan 0.000 0.457 100 H N 2.516 121.633 119.070 0.079 0.000 2.589 100 H HA 0.722 5.277 4.556 -0.001 0.000 0.335 100 H C -1.331 174.064 175.328 0.112 0.000 1.019 100 H CA -0.363 55.733 56.048 0.079 0.000 1.213 100 H CB 0.714 30.507 29.762 0.052 0.000 1.472 100 H HN 0.499 nan 8.280 nan 0.000 0.508 101 I N 5.013 125.326 120.570 -0.429 0.000 2.382 101 I HA 0.660 4.829 4.170 -0.001 0.000 0.286 101 I C -0.375 175.499 176.117 -0.405 0.000 1.002 101 I CA -0.079 61.058 61.300 -0.272 0.000 1.135 101 I CB 1.348 39.313 38.000 -0.058 0.000 1.288 101 I HN 0.791 nan 8.210 nan 0.000 0.448 102 A N 3.691 126.346 122.820 -0.275 0.000 2.567 102 A HA 0.827 5.146 4.320 -0.001 0.000 0.289 102 A C -0.601 177.005 177.584 0.036 0.000 1.177 102 A CA -0.620 51.366 52.037 -0.085 0.000 0.694 102 A CB 1.115 20.121 19.000 0.011 0.000 1.292 102 A HN 0.446 nan 8.150 nan 0.000 0.425 103 S N 0.544 116.310 115.700 0.110 0.000 2.584 103 S HA 0.224 4.694 4.470 -0.001 0.000 0.270 103 S C -0.207 174.480 174.600 0.144 0.000 1.346 103 S CA -0.049 58.232 58.200 0.134 0.000 1.018 103 S CB 0.439 63.759 63.200 0.200 0.000 0.899 103 S HN 0.603 nan 8.310 nan 0.000 0.542 104 D N 1.444 121.928 120.400 0.140 0.000 2.551 104 D HA 0.121 4.761 4.640 -0.001 0.000 0.223 104 D C 0.755 177.179 176.300 0.206 0.000 1.144 104 D CA -0.105 53.979 54.000 0.141 0.000 1.025 104 D CB -0.505 40.359 40.800 0.107 0.000 1.085 104 D HN 0.310 nan 8.370 nan 0.000 0.506 105 N N 1.506 120.337 118.700 0.218 0.000 2.166 105 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 105 N C 1.853 177.498 175.510 0.224 0.000 1.019 105 N CA 0.672 53.872 53.050 0.249 0.000 0.856 105 N CB 0.252 38.804 38.487 0.109 0.000 0.993 105 N HN 0.260 nan 8.380 nan 0.000 0.426 106 V N 1.614 121.625 119.914 0.162 0.000 2.295 106 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 106 V C 2.435 178.619 176.094 0.150 0.000 1.049 106 V CA 1.188 63.572 62.300 0.141 0.000 1.024 106 V CB -0.615 31.268 31.823 0.099 0.000 0.648 106 V HN 0.195 nan 8.190 nan 0.000 0.447 107 L N 1.404 122.711 121.223 0.140 0.000 2.046 107 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 107 L C 2.342 179.305 176.870 0.155 0.000 1.077 107 L CA 2.399 57.310 54.840 0.118 0.000 0.747 107 L CB -1.374 40.739 42.059 0.091 0.000 0.896 107 L HN 0.269 nan 8.230 nan 0.000 0.432 108 G N -0.781 108.169 108.800 0.250 0.000 2.514 108 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.217 108 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.217 108 G C 1.530 176.661 174.900 0.385 0.000 1.198 108 G CA 0.760 46.078 45.100 0.362 0.000 0.780 108 G HN 0.608 nan 8.290 nan 0.000 0.565 109 G N 0.300 109.338 108.800 0.397 0.000 2.440 109 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 109 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 109 G C 1.713 176.654 174.900 0.069 0.000 1.154 109 G CA 1.378 46.591 45.100 0.189 0.000 0.767 109 G HN 0.533 nan 8.290 nan 0.000 0.552 110 K N 0.055 120.519 120.400 0.107 0.000 2.026 110 K HA -0.000 4.319 4.320 -0.001 0.000 0.208 110 K C 2.512 179.157 176.600 0.075 0.000 1.048 110 K CA 0.973 57.302 56.287 0.071 0.000 0.929 110 K CB -0.266 32.269 32.500 0.058 0.000 0.713 110 K HN 0.362 nan 8.250 nan 0.000 0.439 111 I N 1.106 121.721 120.570 0.074 0.000 2.163 111 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 111 I C 2.500 178.663 176.117 0.077 0.000 1.085 111 I CA 1.374 62.713 61.300 0.065 0.000 1.347 111 I CB -0.387 37.632 38.000 0.032 0.000 1.044 111 I HN 0.285 nan 8.210 nan 0.000 0.408 112 A N 0.771 123.612 122.820 0.035 0.000 1.883 112 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 112 A C 2.424 180.078 177.584 0.117 0.000 1.186 112 A CA 2.144 54.194 52.037 0.022 0.000 0.624 112 A CB -1.536 17.312 19.000 -0.252 0.000 0.822 112 A HN 0.491 nan 8.150 nan 0.000 0.444 113 G N -0.367 108.521 108.800 0.147 0.000 2.418 113 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 113 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 113 G C 1.159 176.203 174.900 0.240 0.000 1.158 113 G CA 1.193 46.502 45.100 0.350 0.000 0.771 113 G HN 0.466 nan 8.290 nan 0.000 0.545 114 D N -0.332 120.139 120.400 0.118 0.000 2.104 114 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 114 D C 1.975 178.278 176.300 0.005 0.000 0.994 114 D CA 0.935 54.927 54.000 -0.014 0.000 0.830 114 D CB -0.408 40.459 40.800 0.112 0.000 0.959 114 D HN 0.335 nan 8.370 nan 0.000 0.452 115 Y N 1.311 121.609 120.300 -0.003 0.000 2.165 115 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 115 Y C 2.290 178.200 175.900 0.018 0.000 1.155 115 Y CA 1.002 59.105 58.100 0.004 0.000 1.164 115 Y CB -0.519 37.952 38.460 0.018 0.000 0.978 115 Y HN -0.084 nan 8.280 nan 0.000 0.513 116 I N -0.202 120.381 120.570 0.023 0.000 2.208 116 I HA -0.380 3.789 4.170 -0.001 0.000 0.245 116 I C 2.652 178.738 176.117 -0.052 0.000 1.097 116 I CA 1.398 62.661 61.300 -0.062 0.000 1.363 116 I CB -0.734 37.259 38.000 -0.013 0.000 1.051 116 I HN 0.303 nan 8.210 nan 0.000 0.413 117 A N 0.381 123.252 122.820 0.084 0.000 1.908 117 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 117 A C 2.372 179.881 177.584 -0.125 0.000 1.181 117 A CA 2.073 54.097 52.037 -0.022 0.000 0.627 117 A CB -0.590 18.000 19.000 -0.683 0.000 0.818 117 A HN 0.363 nan 8.150 nan 0.000 0.445 118 K N -0.632 119.659 120.400 -0.182 0.000 2.032 118 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 118 K C 1.827 178.318 176.600 -0.182 0.000 1.048 118 K CA 1.727 57.923 56.287 -0.152 0.000 0.927 118 K CB -0.041 32.388 32.500 -0.118 0.000 0.712 118 K HN 0.270 nan 8.250 nan 0.000 0.441 119 K N -0.504 119.714 120.400 -0.302 0.000 2.128 119 K HA 0.045 4.365 4.320 -0.001 0.000 0.202 119 K C 1.920 178.434 176.600 -0.143 0.000 1.050 119 K CA 1.204 57.340 56.287 -0.252 0.000 0.966 119 K CB -0.102 32.163 32.500 -0.391 0.000 0.759 119 K HN 0.186 nan 8.250 nan 0.000 0.454 120 A N 0.789 123.535 122.820 -0.123 0.000 2.147 120 A HA 0.385 4.705 4.320 -0.001 0.000 0.211 120 A C 0.786 178.359 177.584 -0.019 0.000 1.160 120 A CA 0.873 52.868 52.037 -0.071 0.000 0.781 120 A CB -0.134 18.809 19.000 -0.095 0.000 0.842 120 A HN 0.369 nan 8.150 nan 0.000 0.475 121 G N -0.749 108.051 108.800 0.001 0.000 2.662 121 G HA2 0.020 3.980 3.960 -0.001 0.000 0.686 121 G HA3 0.020 3.980 3.960 -0.001 0.000 0.686 121 G C -0.647 174.329 174.900 0.127 0.000 1.271 121 G CA -0.256 44.869 45.100 0.041 0.000 0.816 121 G HN 0.431 nan 8.290 nan 0.000 0.608 122 E N 0.022 120.286 120.200 0.107 0.000 2.384 122 E HA 0.472 4.822 4.350 -0.001 0.000 0.266 122 E C 1.399 178.088 176.600 0.149 0.000 1.012 122 E CA 1.748 58.228 56.400 0.134 0.000 0.901 122 E CB 0.470 30.220 29.700 0.084 0.000 0.967 122 E HN 2.305 nan 8.360 nan 0.000 0.435 123 G N 2.372 111.292 108.800 0.199 0.000 2.143 123 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 123 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 123 G C 0.374 175.400 174.900 0.209 0.000 0.991 123 G CA 0.064 45.275 45.100 0.184 0.000 0.689 123 G HN 0.806 nan 8.290 nan 0.000 0.522 124 A N -0.337 122.651 122.820 0.279 0.000 2.466 124 A HA 0.545 4.864 4.320 -0.001 0.000 0.238 124 A C 0.694 178.286 177.584 0.013 0.000 1.074 124 A CA 0.628 52.711 52.037 0.076 0.000 0.774 124 A CB 0.302 19.259 19.000 -0.071 0.000 1.015 124 A HN 0.469 nan 8.150 nan 0.000 0.498 125 K N 0.846 121.231 120.400 -0.026 0.000 2.262 125 K HA 0.440 4.759 4.320 -0.001 0.000 0.282 125 K C -0.347 176.203 176.600 -0.083 0.000 1.066 125 K CA -0.287 55.983 56.287 -0.028 0.000 0.901 125 K CB 0.964 33.461 32.500 -0.006 0.000 1.089 125 K HN 0.600 nan 8.250 nan 0.000 0.476 126 V N 0.719 120.580 119.914 -0.087 0.000 3.046 126 V HA 0.646 4.766 4.120 -0.001 0.000 0.316 126 V C -0.407 175.668 176.094 -0.030 0.000 1.104 126 V CA -1.072 61.177 62.300 -0.084 0.000 1.006 126 V CB 1.694 33.450 31.823 -0.111 0.000 1.058 126 V HN 0.575 nan 8.190 nan 0.000 0.440 127 I N 1.532 122.081 120.570 -0.034 0.000 2.509 127 I HA 0.566 4.736 4.170 -0.001 0.000 0.293 127 I C -0.452 175.627 176.117 -0.063 0.000 1.020 127 I CA -0.340 60.932 61.300 -0.047 0.000 1.088 127 I CB 2.090 40.058 38.000 -0.055 0.000 1.267 127 I HN 0.912 nan 8.210 nan 0.000 0.430 128 E N 6.807 126.962 120.200 -0.074 0.000 2.187 128 E HA 0.500 4.850 4.350 -0.001 0.000 0.268 128 E C -1.591 174.904 176.600 -0.176 0.000 0.896 128 E CA -0.658 55.638 56.400 -0.174 0.000 0.766 128 E CB 1.590 31.205 29.700 -0.142 0.000 1.142 128 E HN 0.513 nan 8.360 nan 0.000 0.408 129 L N 5.078 126.144 121.223 -0.262 0.000 2.277 129 L HA 0.304 4.643 4.340 -0.001 0.000 0.284 129 L C -0.035 176.650 176.870 -0.308 0.000 1.028 129 L CA -0.551 54.148 54.840 -0.235 0.000 0.835 129 L CB 1.186 43.121 42.059 -0.206 0.000 1.215 129 L HN 0.550 nan 8.230 nan 0.000 0.425 130 Q N 1.460 121.103 119.800 -0.262 0.000 2.256 130 Q HA 0.460 4.799 4.340 -0.001 0.000 0.232 130 Q C 0.580 176.291 176.000 -0.482 0.000 0.965 130 Q CA -0.515 55.099 55.803 -0.315 0.000 0.908 130 Q CB 1.291 29.898 28.738 -0.217 0.000 1.209 130 Q HN 0.679 nan 8.270 nan 0.000 0.489 131 G N 0.325 108.660 108.800 -0.775 0.000 2.510 131 G HA2 0.385 4.345 3.960 -0.001 0.000 0.280 131 G HA3 0.385 4.345 3.960 -0.001 0.000 0.280 131 G C -0.207 174.120 174.900 -0.955 0.000 1.386 131 G CA -0.996 43.089 45.100 -1.692 0.000 1.047 131 G HN 0.567 nan 8.290 nan 0.000 0.527 132 I N 1.359 121.408 120.570 -0.867 0.000 2.741 132 I HA 0.111 4.281 4.170 -0.001 0.000 0.288 132 I C 1.285 177.293 176.117 -0.181 0.000 1.192 132 I CA -0.087 61.046 61.300 -0.278 0.000 1.426 132 I CB 0.403 38.383 38.000 -0.033 0.000 1.367 132 I HN 0.433 nan 8.210 nan 0.000 0.563 133 A N 5.323 128.064 122.820 -0.132 0.000 2.520 133 A HA 0.423 4.742 4.320 -0.001 0.000 0.245 133 A C 1.312 178.872 177.584 -0.041 0.000 1.072 133 A CA 0.578 52.565 52.037 -0.082 0.000 0.761 133 A CB -0.137 18.824 19.000 -0.066 0.000 1.004 133 A HN 1.221 nan 8.150 nan 0.000 0.499 134 G N 1.464 110.250 108.800 -0.024 0.000 2.279 134 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.223 134 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.223 134 G C 0.745 175.652 174.900 0.012 0.000 1.015 134 G CA 0.812 45.909 45.100 -0.005 0.000 0.621 134 G HN 2.126 nan 8.290 nan 0.000 0.506 135 T N 0.271 114.843 114.554 0.030 0.000 2.926 135 T HA 0.530 4.880 4.350 -0.001 0.000 0.307 135 T C 1.816 176.555 174.700 0.065 0.000 1.059 135 T CA 0.989 63.130 62.100 0.069 0.000 1.122 135 T CB 1.495 70.461 68.868 0.163 0.000 0.972 135 T HN 1.211 nan 8.240 nan 0.000 0.545 136 S N 2.124 117.859 115.700 0.058 0.000 2.402 136 S HA -0.048 4.422 4.470 -0.001 0.000 0.229 136 S C 2.387 177.031 174.600 0.072 0.000 1.021 136 S CA 0.441 58.673 58.200 0.053 0.000 0.974 136 S CB -0.990 62.234 63.200 0.040 0.000 0.800 136 S HN 1.016 nan 8.310 nan 0.000 0.484 137 A N 2.366 125.242 122.820 0.094 0.000 1.877 137 A HA 0.266 4.586 4.320 -0.001 0.000 0.216 137 A C 2.549 180.204 177.584 0.117 0.000 1.186 137 A CA 1.760 53.847 52.037 0.084 0.000 0.620 137 A CB -1.499 17.525 19.000 0.040 0.000 0.822 137 A HN 0.790 nan 8.150 nan 0.000 0.443 138 A N -0.531 122.397 122.820 0.181 0.000 1.902 138 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 138 A C 2.268 179.864 177.584 0.019 0.000 1.181 138 A CA 1.764 53.820 52.037 0.032 0.000 0.623 138 A CB -0.485 18.439 19.000 -0.126 0.000 0.818 138 A HN 0.553 nan 8.150 nan 0.000 0.443 139 R N -0.276 120.245 120.500 0.035 0.000 2.062 139 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 139 R C 2.103 178.440 176.300 0.061 0.000 1.136 139 R CA 1.790 57.913 56.100 0.040 0.000 0.948 139 R CB -0.268 30.052 30.300 0.034 0.000 0.845 139 R HN 0.679 nan 8.270 nan 0.000 0.430 140 E N -0.299 119.940 120.200 0.065 0.000 2.072 140 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 140 E C 2.235 178.896 176.600 0.102 0.000 0.985 140 E CA 1.075 57.523 56.400 0.080 0.000 0.801 140 E CB 0.012 29.761 29.700 0.081 0.000 0.750 140 E HN 0.299 nan 8.360 nan 0.000 0.452 141 R N 0.166 120.713 120.500 0.079 0.000 2.096 141 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 141 R C 2.505 178.962 176.300 0.261 0.000 1.127 141 R CA 1.138 57.317 56.100 0.133 0.000 0.968 141 R CB -0.440 29.843 30.300 -0.028 0.000 0.861 141 R HN 0.202 nan 8.270 nan 0.000 0.440 142 G N 1.883 110.800 108.800 0.195 0.000 2.421 142 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.216 142 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.216 142 G C 1.261 176.298 174.900 0.228 0.000 1.171 142 G CA 1.131 46.369 45.100 0.230 0.000 0.775 142 G HN 0.564 nan 8.290 nan 0.000 0.543 143 E N 0.137 120.428 120.200 0.151 0.000 2.106 143 E HA 0.095 4.445 4.350 -0.001 0.000 0.192 143 E C 2.519 179.191 176.600 0.119 0.000 0.984 143 E CA 0.890 57.360 56.400 0.116 0.000 0.806 143 E CB -0.754 28.992 29.700 0.077 0.000 0.750 143 E HN 0.270 nan 8.360 nan 0.000 0.458 144 G N 0.930 109.819 108.800 0.148 0.000 2.446 144 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.217 144 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.217 144 G C 1.324 176.306 174.900 0.137 0.000 1.168 144 G CA 0.818 45.999 45.100 0.135 0.000 0.771 144 G HN 0.338 nan 8.290 nan 0.000 0.551 145 F N 1.301 121.281 119.950 0.051 0.000 2.161 145 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 145 F C 2.844 178.695 175.800 0.084 0.000 1.089 145 F CA 1.691 59.707 58.000 0.027 0.000 1.282 145 F CB -0.043 39.015 39.000 0.096 0.000 1.010 145 F HN 0.080 nan 8.300 nan 0.000 0.485 146 Q N 0.436 120.258 119.800 0.037 0.000 2.124 146 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 146 Q C 2.188 178.115 176.000 -0.120 0.000 0.977 146 Q CA 1.719 57.490 55.803 -0.054 0.000 0.850 146 Q CB -0.632 28.130 28.738 0.040 0.000 0.901 146 Q HN 0.615 nan 8.270 nan 0.000 0.429 147 Q N -0.170 119.583 119.800 -0.080 0.000 2.096 147 Q HA -0.102 4.237 4.340 -0.001 0.000 0.204 147 Q C 1.977 177.871 176.000 -0.177 0.000 0.982 147 Q CA 1.503 57.246 55.803 -0.100 0.000 0.850 147 Q CB -0.194 28.515 28.738 -0.048 0.000 0.901 147 Q HN 0.374 nan 8.270 nan 0.000 0.422 148 A N 0.305 123.002 122.820 -0.204 0.000 1.968 148 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 148 A C 2.316 179.601 177.584 -0.498 0.000 1.169 148 A CA 0.806 52.702 52.037 -0.234 0.000 0.638 148 A CB -0.426 18.516 19.000 -0.096 0.000 0.812 148 A HN 0.190 nan 8.150 nan 0.000 0.446 149 V N -0.096 119.523 119.914 -0.492 0.000 2.343 149 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 149 V C 3.037 178.942 176.094 -0.315 0.000 1.051 149 V CA 2.012 64.087 62.300 -0.375 0.000 1.036 149 V CB -1.124 30.569 31.823 -0.217 0.000 0.654 149 V HN 0.614 nan 8.190 nan 0.000 0.451 150 A N -0.099 122.570 122.820 -0.252 0.000 1.841 150 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 150 A C 2.443 179.862 177.584 -0.276 0.000 1.195 150 A CA 2.021 53.935 52.037 -0.204 0.000 0.611 150 A CB -0.977 17.932 19.000 -0.151 0.000 0.835 150 A HN 0.554 nan 8.150 nan 0.000 0.443 151 A N -1.136 121.467 122.820 -0.362 0.000 1.908 151 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 151 A C 1.870 179.058 177.584 -0.660 0.000 1.181 151 A CA 1.619 53.358 52.037 -0.497 0.000 0.627 151 A CB -0.835 17.811 19.000 -0.589 0.000 0.818 151 A HN 0.677 nan 8.150 nan 0.000 0.445 152 H N -0.793 117.983 119.070 -0.490 0.000 2.529 152 H HA 0.160 4.716 4.556 -0.001 0.000 0.277 152 H C -0.252 174.794 175.328 -0.470 0.000 1.004 152 H CA 0.532 56.240 56.048 -0.567 0.000 1.167 152 H CB 0.071 29.266 29.762 -0.946 0.000 1.445 152 H HN 0.511 nan 8.280 nan 0.000 0.554 153 K N 0.561 120.792 120.400 -0.281 0.000 3.096 153 K HA -0.161 4.158 4.320 -0.001 0.000 0.266 153 K C -0.741 175.877 176.600 0.031 0.000 1.043 153 K CA 0.240 56.463 56.287 -0.108 0.000 0.758 153 K CB -1.700 30.770 32.500 -0.049 0.000 1.260 153 K HN 0.050 nan 8.250 nan 0.000 0.481 154 F N 1.515 121.453 119.950 -0.020 0.000 2.459 154 F HA 0.081 4.608 4.527 -0.001 0.000 0.346 154 F C 1.409 177.206 175.800 -0.005 0.000 1.128 154 F CA -1.012 56.981 58.000 -0.012 0.000 1.268 154 F CB 0.348 39.324 39.000 -0.040 0.000 1.161 154 F HN 0.092 nan 8.300 nan 0.000 0.583 155 N N 1.821 120.651 118.700 0.217 0.000 2.527 155 N HA 0.346 5.086 4.740 -0.001 0.000 0.236 155 N C -1.560 173.999 175.510 0.082 0.000 0.999 155 N CA -0.345 52.771 53.050 0.109 0.000 0.935 155 N CB 0.688 39.218 38.487 0.071 0.000 1.132 155 N HN 0.283 nan 8.380 nan 0.000 0.511 156 V N 5.979 125.947 119.914 0.090 0.000 2.370 156 V HA 0.042 4.161 4.120 -0.001 0.000 0.257 156 V C 1.640 177.715 176.094 -0.030 0.000 1.064 156 V CA -0.225 62.120 62.300 0.075 0.000 0.975 156 V CB 0.515 32.427 31.823 0.148 0.000 1.067 156 V HN 0.764 nan 8.190 nan 0.000 0.485 157 L N 3.442 124.589 121.223 -0.128 0.000 2.046 157 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 157 L C 1.127 177.691 176.870 -0.510 0.000 1.077 157 L CA 1.701 56.324 54.840 -0.362 0.000 0.747 157 L CB -0.156 41.603 42.059 -0.500 0.000 0.896 157 L HN 0.769 nan 8.230 nan 0.000 0.432 158 A N -1.486 121.152 122.820 -0.303 0.000 2.594 158 A HA 0.619 4.938 4.320 -0.001 0.000 0.295 158 A C -0.938 176.613 177.584 -0.054 0.000 1.071 158 A CA -0.310 51.631 52.037 -0.160 0.000 0.685 158 A CB 1.882 20.802 19.000 -0.133 0.000 1.285 158 A HN -0.148 nan 8.150 nan 0.000 0.405 159 S N 0.665 116.355 115.700 -0.017 0.000 2.737 159 S HA 0.618 5.087 4.470 -0.001 0.000 0.269 159 S C -1.093 173.494 174.600 -0.022 0.000 1.150 159 S CA -0.181 58.014 58.200 -0.008 0.000 1.077 159 S CB 0.568 63.792 63.200 0.040 0.000 1.075 159 S HN 0.729 nan 8.310 nan 0.000 0.476 160 Q N 3.407 123.177 119.800 -0.050 0.000 2.456 160 Q HA 0.576 4.916 4.340 -0.001 0.000 0.284 160 Q C -2.753 173.187 176.000 -0.099 0.000 1.061 160 Q CA -2.356 53.413 55.803 -0.057 0.000 0.799 160 Q CB 2.870 31.586 28.738 -0.037 0.000 1.445 160 Q HN 0.391 nan 8.270 nan 0.000 0.411 161 P HA 0.158 nan 4.420 nan 0.000 0.279 161 P C -1.112 176.103 177.300 -0.142 0.000 1.239 161 P CA 0.022 63.028 63.100 -0.156 0.000 0.789 161 P CB 1.253 32.868 31.700 -0.141 0.000 0.933 162 A N 1.985 124.697 122.820 -0.181 0.000 2.624 162 A HA 0.224 4.543 4.320 -0.001 0.000 0.287 162 A C 0.275 177.778 177.584 -0.136 0.000 1.087 162 A CA -0.170 51.789 52.037 -0.130 0.000 0.964 162 A CB -0.476 18.459 19.000 -0.109 0.000 1.231 162 A HN 0.470 nan 8.150 nan 0.000 0.551 163 D N -0.802 119.472 120.400 -0.209 0.000 2.737 163 D HA -0.243 4.397 4.640 -0.001 0.000 0.233 163 D C -0.069 176.183 176.300 -0.080 0.000 1.155 163 D CA 1.441 55.319 54.000 -0.202 0.000 0.667 163 D CB -1.818 38.934 40.800 -0.081 0.000 1.060 163 D HN 0.589 nan 8.370 nan 0.000 0.427 164 F N -1.752 118.154 119.950 -0.074 0.000 3.057 164 F HA -0.273 4.253 4.527 -0.001 0.000 0.287 164 F C 0.733 176.500 175.800 -0.054 0.000 0.834 164 F CA 0.978 58.934 58.000 -0.073 0.000 1.147 164 F CB -1.902 37.057 39.000 -0.068 0.000 1.245 164 F HN 0.206 nan 8.300 nan 0.000 0.509 165 D N -1.027 119.425 120.400 0.087 0.000 2.350 165 D HA 0.460 5.100 4.640 -0.001 0.000 0.245 165 D C 1.084 177.396 176.300 0.021 0.000 1.036 165 D CA -0.684 53.344 54.000 0.047 0.000 0.848 165 D CB 1.122 41.937 40.800 0.025 0.000 1.307 165 D HN 0.086 nan 8.370 nan 0.000 0.469 166 R N 3.101 123.611 120.500 0.017 0.000 2.073 166 R HA -0.042 4.298 4.340 -0.001 0.000 0.229 166 R C 1.598 177.898 176.300 -0.000 0.000 1.120 166 R CA 0.904 57.009 56.100 0.007 0.000 0.967 166 R CB -0.043 30.262 30.300 0.008 0.000 0.862 166 R HN 0.571 nan 8.270 nan 0.000 0.436 167 I N 1.460 122.030 120.570 0.000 0.000 2.252 167 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 167 I C 1.971 178.082 176.117 -0.010 0.000 1.102 167 I CA 1.492 62.790 61.300 -0.004 0.000 1.385 167 I CB -0.935 37.063 38.000 -0.002 0.000 1.064 167 I HN 0.188 nan 8.210 nan 0.000 0.414 168 K N 0.760 121.152 120.400 -0.012 0.000 2.097 168 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 168 K C 2.191 178.773 176.600 -0.030 0.000 1.050 168 K CA 1.287 57.561 56.287 -0.023 0.000 0.938 168 K CB -0.432 32.051 32.500 -0.029 0.000 0.718 168 K HN 0.399 nan 8.250 nan 0.000 0.442 169 G N 2.121 110.904 108.800 -0.029 0.000 2.418 169 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 169 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 169 G C 1.487 176.370 174.900 -0.028 0.000 1.158 169 G CA 0.555 45.633 45.100 -0.037 0.000 0.771 169 G HN 0.172 nan 8.290 nan 0.000 0.545 170 L N 1.315 122.527 121.223 -0.018 0.000 1.994 170 L HA 0.005 4.345 4.340 -0.001 0.000 0.208 170 L C 2.251 179.113 176.870 -0.013 0.000 1.071 170 L CA 2.054 56.887 54.840 -0.013 0.000 0.745 170 L CB -0.851 41.203 42.059 -0.008 0.000 0.892 170 L HN 0.086 nan 8.230 nan 0.000 0.431 171 N N -0.360 118.332 118.700 -0.014 0.000 2.142 171 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 171 N C 1.903 177.405 175.510 -0.015 0.000 1.023 171 N CA 1.772 54.814 53.050 -0.013 0.000 0.852 171 N CB -0.581 37.898 38.487 -0.013 0.000 0.998 171 N HN 0.314 nan 8.380 nan 0.000 0.424 172 V N 1.430 121.331 119.914 -0.021 0.000 2.343 172 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 172 V C 2.400 178.485 176.094 -0.015 0.000 1.051 172 V CA 1.377 63.664 62.300 -0.022 0.000 1.036 172 V CB -0.444 31.357 31.823 -0.037 0.000 0.654 172 V HN 0.193 nan 8.190 nan 0.000 0.451 173 M N -0.168 119.421 119.600 -0.019 0.000 2.117 173 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 173 M C 2.156 178.456 176.300 -0.001 0.000 1.065 173 M CA 1.844 57.137 55.300 -0.011 0.000 1.114 173 M CB -0.643 31.947 32.600 -0.017 0.000 1.361 173 M HN 0.303 nan 8.290 nan 0.000 0.408 174 Q N -0.197 119.601 119.800 -0.004 0.000 2.061 174 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 174 Q C 1.758 177.757 176.000 -0.000 0.000 0.984 174 Q CA 2.167 57.968 55.803 -0.002 0.000 0.846 174 Q CB -0.108 28.627 28.738 -0.005 0.000 0.902 174 Q HN 0.621 nan 8.270 nan 0.000 0.421 175 N N 0.017 118.716 118.700 -0.001 0.000 2.106 175 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 175 N C 1.867 177.383 175.510 0.011 0.000 1.029 175 N CA 1.125 54.174 53.050 -0.001 0.000 0.848 175 N CB -0.324 38.162 38.487 -0.002 0.000 1.007 175 N HN 0.279 nan 8.380 nan 0.000 0.423 176 L N 0.952 122.195 121.223 0.034 0.000 2.083 176 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 176 L C 2.484 179.411 176.870 0.094 0.000 1.083 176 L CA 0.595 55.492 54.840 0.095 0.000 0.752 176 L CB -0.438 41.676 42.059 0.093 0.000 0.899 176 L HN 0.131 nan 8.230 nan 0.000 0.433 177 L N -0.086 121.165 121.223 0.047 0.000 2.012 177 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 177 L C 2.936 179.817 176.870 0.018 0.000 1.073 177 L CA 2.251 57.113 54.840 0.036 0.000 0.748 177 L CB -0.489 41.580 42.059 0.017 0.000 0.891 177 L HN 0.504 nan 8.230 nan 0.000 0.431 178 T N -3.091 111.461 114.554 -0.003 0.000 2.821 178 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 178 T C 1.764 176.428 174.700 -0.061 0.000 1.046 178 T CA 0.966 63.052 62.100 -0.024 0.000 1.139 178 T CB -0.310 68.543 68.868 -0.024 0.000 0.871 178 T HN 0.338 nan 8.240 nan 0.000 0.454 179 A N 1.012 123.772 122.820 -0.099 0.000 2.014 179 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 179 A C 1.120 178.431 177.584 -0.456 0.000 1.163 179 A CA 0.599 52.478 52.037 -0.263 0.000 0.652 179 A CB -0.316 18.508 19.000 -0.295 0.000 0.808 179 A HN 0.765 nan 8.150 nan 0.000 0.449 180 H N -1.136 117.933 119.070 -0.002 0.000 2.488 180 H HA 0.203 4.759 4.556 -0.000 0.000 0.237 180 H C -2.311 173.016 175.328 -0.002 0.000 1.395 180 H CA -1.325 54.724 56.048 0.000 0.000 1.491 180 H CB 0.939 30.702 29.762 0.002 0.000 1.567 180 H HN 0.318 nan 8.280 nan 0.000 0.508 181 P HA -0.056 nan 4.420 nan 0.000 0.236 181 P C 0.724 178.050 177.300 0.043 0.000 1.177 181 P CA 0.609 63.735 63.100 0.043 0.000 0.773 181 P CB 0.410 32.121 31.700 0.017 0.000 0.878 182 D N -0.208 120.227 120.400 0.059 0.000 2.319 182 D HA -0.015 4.625 4.640 -0.001 0.000 0.230 182 D C 0.617 176.937 176.300 0.033 0.000 1.094 182 D CA -0.451 53.575 54.000 0.043 0.000 0.856 182 D CB -0.786 40.042 40.800 0.047 0.000 0.915 182 D HN -0.010 nan 8.370 nan 0.000 0.517 183 V N 0.788 120.723 119.914 0.036 0.000 2.599 183 V HA -0.068 4.051 4.120 -0.001 0.000 0.300 183 V C 0.866 176.954 176.094 -0.009 0.000 1.034 183 V CA 0.506 62.810 62.300 0.008 0.000 1.115 183 V CB 1.109 32.939 31.823 0.012 0.000 0.934 183 V HN 0.074 nan 8.190 nan 0.000 0.485 184 Q N 4.762 124.543 119.800 -0.031 0.000 2.396 184 Q HA 0.497 4.837 4.340 -0.001 0.000 0.220 184 Q C 0.304 176.272 176.000 -0.054 0.000 0.900 184 Q CA 0.757 56.537 55.803 -0.040 0.000 0.925 184 Q CB 1.026 29.736 28.738 -0.047 0.000 1.065 184 Q HN 0.924 nan 8.270 nan 0.000 0.535 185 A N 0.032 122.808 122.820 -0.072 0.000 2.594 185 A HA 0.644 4.964 4.320 -0.001 0.000 0.295 185 A C -1.443 176.111 177.584 -0.049 0.000 1.071 185 A CA -0.549 51.448 52.037 -0.067 0.000 0.685 185 A CB 1.705 20.636 19.000 -0.115 0.000 1.285 185 A HN -0.030 nan 8.150 nan 0.000 0.405 186 V N 1.199 121.104 119.914 -0.015 0.000 2.604 186 V HA 0.645 4.765 4.120 -0.001 0.000 0.305 186 V C -1.202 174.916 176.094 0.040 0.000 1.043 186 V CA -0.391 61.900 62.300 -0.015 0.000 0.888 186 V CB 1.664 33.471 31.823 -0.025 0.000 0.995 186 V HN 0.886 nan 8.190 nan 0.000 0.429 187 F N 4.419 124.241 119.950 -0.213 0.000 2.427 187 F HA 0.830 5.357 4.527 -0.001 0.000 0.348 187 F C 0.090 175.758 175.800 -0.221 0.000 1.125 187 F CA -1.108 56.736 58.000 -0.261 0.000 0.989 187 F CB 0.977 39.612 39.000 -0.609 0.000 1.165 187 F HN 0.577 nan 8.300 nan 0.000 0.442 188 A N 5.503 127.961 122.820 -0.603 0.000 2.304 188 A HA 0.392 4.712 4.320 -0.001 0.000 0.323 188 A C 0.351 177.444 177.584 -0.818 0.000 1.195 188 A CA -0.569 51.117 52.037 -0.585 0.000 0.826 188 A CB 0.827 19.689 19.000 -0.230 0.000 1.184 188 A HN 0.877 nan 8.150 nan 0.000 0.496 189 Q N 0.839 120.230 119.800 -0.681 0.000 2.515 189 Q HA -0.017 4.323 4.340 -0.001 0.000 0.214 189 Q C -0.028 175.971 176.000 -0.001 0.000 0.971 189 Q CA 0.448 55.992 55.803 -0.433 0.000 0.952 189 Q CB -0.176 28.389 28.738 -0.287 0.000 0.999 189 Q HN 0.796 nan 8.270 nan 0.000 0.524 190 N N -1.953 116.782 118.700 0.059 0.000 2.961 190 N HA 0.005 4.744 4.740 -0.001 0.000 0.245 190 N C -0.659 174.903 175.510 0.087 0.000 1.404 190 N CA -0.486 52.644 53.050 0.133 0.000 0.880 190 N CB 0.619 39.171 38.487 0.110 0.000 1.461 190 N HN -0.324 nan 8.380 nan 0.000 0.510 191 D N 0.274 120.723 120.400 0.083 0.000 2.144 191 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 191 D C 1.025 177.344 176.300 0.032 0.000 0.984 191 D CA 1.187 55.219 54.000 0.053 0.000 0.834 191 D CB 0.260 41.085 40.800 0.042 0.000 0.955 191 D HN 0.548 nan 8.370 nan 0.000 0.465 192 E N 0.601 120.820 120.200 0.033 0.000 2.049 192 E HA -0.154 4.195 4.350 -0.001 0.000 0.198 192 E C 2.287 178.899 176.600 0.021 0.000 1.007 192 E CA 0.764 57.180 56.400 0.027 0.000 0.809 192 E CB -0.389 29.333 29.700 0.036 0.000 0.749 192 E HN 0.398 nan 8.360 nan 0.000 0.450 193 M N 0.148 119.763 119.600 0.025 0.000 2.108 193 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 193 M C 2.405 178.689 176.300 -0.028 0.000 1.066 193 M CA 1.625 56.917 55.300 -0.014 0.000 1.107 193 M CB -0.375 32.197 32.600 -0.046 0.000 1.356 193 M HN 0.074 nan 8.290 nan 0.000 0.406 194 A N 0.586 123.394 122.820 -0.020 0.000 1.902 194 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 194 A C 2.096 179.680 177.584 0.000 0.000 1.181 194 A CA 1.463 53.493 52.037 -0.013 0.000 0.623 194 A CB -0.913 18.095 19.000 0.013 0.000 0.818 194 A HN 0.452 nan 8.150 nan 0.000 0.443 195 L N -0.769 120.458 121.223 0.007 0.000 2.056 195 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 195 L C 2.881 179.753 176.870 0.002 0.000 1.078 195 L CA 1.056 55.901 54.840 0.008 0.000 0.749 195 L CB -0.908 41.157 42.059 0.010 0.000 0.901 195 L HN 0.477 nan 8.230 nan 0.000 0.433 196 G N -0.196 108.603 108.800 -0.002 0.000 2.476 196 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 196 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 196 G C 1.763 176.658 174.900 -0.009 0.000 1.164 196 G CA 0.927 46.024 45.100 -0.006 0.000 0.768 196 G HN 0.472 nan 8.290 nan 0.000 0.560 197 A N 0.305 123.116 122.820 -0.015 0.000 1.933 197 A HA 0.097 4.416 4.320 -0.001 0.000 0.218 197 A C 2.446 180.026 177.584 -0.007 0.000 1.175 197 A CA 1.268 53.295 52.037 -0.017 0.000 0.628 197 A CB -0.381 18.602 19.000 -0.028 0.000 0.814 197 A HN 0.373 nan 8.150 nan 0.000 0.444 198 L N -1.164 120.058 121.223 -0.001 0.000 2.017 198 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 198 L C 2.839 179.711 176.870 0.003 0.000 1.073 198 L CA 1.702 56.544 54.840 0.004 0.000 0.745 198 L CB -0.397 41.667 42.059 0.009 0.000 0.894 198 L HN 0.381 nan 8.230 nan 0.000 0.432 199 R N 0.724 121.225 120.500 0.002 0.000 2.083 199 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 199 R C 2.117 178.417 176.300 -0.000 0.000 1.137 199 R CA 2.012 58.113 56.100 0.001 0.000 0.951 199 R CB -1.005 29.295 30.300 0.001 0.000 0.851 199 R HN 0.343 nan 8.270 nan 0.000 0.434 200 A N 0.480 123.299 122.820 -0.002 0.000 1.883 200 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 200 A C 2.444 180.028 177.584 -0.000 0.000 1.186 200 A CA 1.759 53.795 52.037 -0.002 0.000 0.624 200 A CB -0.730 18.267 19.000 -0.005 0.000 0.822 200 A HN 0.355 nan 8.150 nan 0.000 0.444 201 L N -0.883 120.340 121.223 0.000 0.000 2.093 201 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 201 L C 2.841 179.713 176.870 0.003 0.000 1.085 201 L CA 1.786 56.627 54.840 0.002 0.000 0.755 201 L CB -0.447 41.614 42.059 0.003 0.000 0.904 201 L HN 0.657 nan 8.230 nan 0.000 0.435 202 Q N -0.346 119.456 119.800 0.003 0.000 2.084 202 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 202 Q C 1.987 177.989 176.000 0.002 0.000 0.978 202 Q CA 2.380 58.185 55.803 0.004 0.000 0.844 202 Q CB -0.188 28.552 28.738 0.004 0.000 0.898 202 Q HN 0.337 nan 8.270 nan 0.000 0.426 203 T N 0.041 114.596 114.554 0.002 0.000 2.833 203 T HA -0.048 4.301 4.350 -0.001 0.000 0.269 203 T C 1.482 176.182 174.700 0.001 0.000 1.054 203 T CA 1.169 63.270 62.100 0.001 0.000 1.135 203 T CB -0.265 68.603 68.868 -0.000 0.000 0.869 203 T HN 0.472 nan 8.240 nan 0.000 0.466 204 A N 0.197 123.017 122.820 0.001 0.000 2.275 204 A HA 0.549 4.869 4.320 -0.001 0.000 0.212 204 A C 1.689 179.274 177.584 0.002 0.000 1.201 204 A CA 0.579 52.616 52.037 0.001 0.000 0.843 204 A CB -0.497 18.504 19.000 0.001 0.000 0.873 204 A HN 0.677 nan 8.150 nan 0.000 0.492 205 G N -0.272 108.530 108.800 0.002 0.000 2.212 205 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.255 205 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.255 205 G C -0.009 174.893 174.900 0.003 0.000 1.062 205 G CA 0.334 45.436 45.100 0.003 0.000 0.815 205 G HN 0.303 nan 8.290 nan 0.000 0.497 206 K N 0.762 121.165 120.400 0.004 0.000 2.762 206 K HA 0.358 4.678 4.320 -0.001 0.000 0.180 206 K C 0.963 177.566 176.600 0.004 0.000 1.067 206 K CA 0.174 56.464 56.287 0.004 0.000 0.973 206 K CB 0.725 33.228 32.500 0.005 0.000 1.290 206 K HN 0.289 nan 8.250 nan 0.000 0.604 207 S N -0.168 115.535 115.700 0.005 0.000 2.577 207 S HA -0.041 4.428 4.470 -0.001 0.000 0.219 207 S C 0.992 175.596 174.600 0.006 0.000 0.962 207 S CA -0.180 58.024 58.200 0.007 0.000 0.921 207 S CB 0.012 63.216 63.200 0.008 0.000 0.789 207 S HN 0.486 nan 8.310 nan 0.000 0.497 208 D N 1.102 121.504 120.400 0.003 0.000 2.348 208 D HA -0.002 4.638 4.640 -0.001 0.000 0.211 208 D C 0.170 176.468 176.300 -0.003 0.000 0.998 208 D CA 0.175 54.175 54.000 0.001 0.000 0.873 208 D CB -0.021 40.779 40.800 -0.000 0.000 0.925 208 D HN 0.210 nan 8.370 nan 0.000 0.524 209 V N 3.595 123.508 119.914 -0.002 0.000 2.389 209 V HA 0.084 4.203 4.120 -0.001 0.000 0.264 209 V C 0.794 176.887 176.094 -0.001 0.000 1.049 209 V CA -0.559 61.737 62.300 -0.006 0.000 0.932 209 V CB 0.667 32.487 31.823 -0.004 0.000 1.011 209 V HN 0.240 nan 8.190 nan 0.000 0.475 210 M N 6.433 126.029 119.600 -0.006 0.000 2.245 210 M HA 0.505 4.985 4.480 -0.001 0.000 0.344 210 M C -1.120 175.196 176.300 0.027 0.000 1.170 210 M CA 0.501 55.808 55.300 0.012 0.000 1.135 210 M CB 1.053 33.651 32.600 -0.002 0.000 1.574 210 M HN 0.309 nan 8.290 nan 0.000 0.452 211 V N 4.834 124.779 119.914 0.052 0.000 2.540 211 V HA 0.555 4.675 4.120 -0.001 0.000 0.302 211 V C -0.467 175.696 176.094 0.114 0.000 1.035 211 V CA -0.786 61.551 62.300 0.063 0.000 0.873 211 V CB 1.761 33.607 31.823 0.038 0.000 0.992 211 V HN 0.802 nan 8.190 nan 0.000 0.428 212 V N 4.009 124.022 119.914 0.165 0.000 2.409 212 V HA 0.762 4.882 4.120 -0.001 0.000 0.291 212 V C 0.720 176.968 176.094 0.257 0.000 1.020 212 V CA 0.059 62.504 62.300 0.242 0.000 0.848 212 V CB 1.456 33.480 31.823 0.335 0.000 0.990 212 V HN 0.982 nan 8.190 nan 0.000 0.430 213 G N 2.806 111.722 108.800 0.192 0.000 2.641 213 G HA2 0.724 4.684 3.960 -0.001 0.000 0.239 213 G HA3 0.724 4.684 3.960 -0.001 0.000 0.239 213 G C -1.468 173.619 174.900 0.312 0.000 1.402 213 G CA -0.367 44.837 45.100 0.172 0.000 1.046 213 G HN 0.477 nan 8.290 nan 0.000 0.565 214 F N -1.349 118.651 119.950 0.084 0.000 2.654 214 F HA 0.450 4.976 4.527 -0.001 0.000 0.314 214 F C -0.457 175.366 175.800 0.039 0.000 1.116 214 F CA -0.590 57.475 58.000 0.109 0.000 1.017 214 F CB 2.072 41.173 39.000 0.168 0.000 1.285 214 F HN 0.546 nan 8.300 nan 0.000 0.448 215 D N 2.464 122.972 120.400 0.179 0.000 1.836 215 D HA -0.042 4.597 4.640 -0.001 0.000 0.244 215 D C 0.977 177.296 176.300 0.032 0.000 0.698 215 D CA 1.343 55.440 54.000 0.162 0.000 1.037 215 D CB -1.164 39.705 40.800 0.116 0.000 1.478 215 D HN 1.491 nan 8.370 nan 0.000 0.762 216 G N 1.349 110.146 108.800 -0.006 0.000 2.225 216 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.264 216 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.264 216 G C 0.395 175.298 174.900 0.005 0.000 1.060 216 G CA 1.515 46.604 45.100 -0.020 0.000 0.833 216 G HN 0.954 nan 8.290 nan 0.000 0.498 217 T N -2.420 112.141 114.554 0.012 0.000 2.813 217 T HA 0.517 4.866 4.350 -0.001 0.000 0.297 217 T C -0.423 174.281 174.700 0.007 0.000 1.036 217 T CA -0.571 61.535 62.100 0.011 0.000 1.044 217 T CB 1.549 70.421 68.868 0.006 0.000 0.993 217 T HN -0.031 nan 8.240 nan 0.000 0.535 218 P HA -0.101 nan 4.420 nan 0.000 0.215 218 P C 1.177 178.481 177.300 0.005 0.000 1.157 218 P CA 1.120 64.223 63.100 0.006 0.000 0.874 218 P CB -0.013 31.692 31.700 0.009 0.000 0.790 219 D N -1.104 119.300 120.400 0.007 0.000 2.117 219 D HA -0.082 4.557 4.640 -0.001 0.000 0.198 219 D C 2.239 178.545 176.300 0.009 0.000 0.982 219 D CA 1.637 55.641 54.000 0.007 0.000 0.828 219 D CB -1.023 39.782 40.800 0.008 0.000 0.967 219 D HN 0.149 nan 8.370 nan 0.000 0.464 220 G N 0.850 109.656 108.800 0.010 0.000 2.433 220 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 220 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 220 G C 1.533 176.436 174.900 0.006 0.000 1.186 220 G CA 0.503 45.611 45.100 0.013 0.000 0.779 220 G HN 0.277 nan 8.290 nan 0.000 0.543 221 E N 0.163 120.362 120.200 -0.001 0.000 2.110 221 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 221 E C 2.348 178.945 176.600 -0.004 0.000 0.988 221 E CA 0.989 57.384 56.400 -0.008 0.000 0.804 221 E CB -0.085 29.607 29.700 -0.014 0.000 0.745 221 E HN 0.516 nan 8.360 nan 0.000 0.458 222 K N 1.152 121.552 120.400 0.000 0.000 2.032 222 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 222 K C 2.163 178.766 176.600 0.005 0.000 1.048 222 K CA 1.379 57.667 56.287 0.002 0.000 0.927 222 K CB -0.164 32.338 32.500 0.004 0.000 0.712 222 K HN 0.070 nan 8.250 nan 0.000 0.441 223 A N 0.869 123.694 122.820 0.007 0.000 1.940 223 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 223 A C 2.242 179.834 177.584 0.013 0.000 1.176 223 A CA 1.687 53.731 52.037 0.011 0.000 0.631 223 A CB -0.555 18.454 19.000 0.015 0.000 0.814 223 A HN 0.209 nan 8.150 nan 0.000 0.446 224 V N 0.977 120.897 119.914 0.010 0.000 2.358 224 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 224 V C 2.154 178.252 176.094 0.007 0.000 1.047 224 V CA 1.979 64.284 62.300 0.009 0.000 1.035 224 V CB -0.917 30.903 31.823 -0.005 0.000 0.658 224 V HN 0.564 nan 8.190 nan 0.000 0.452 225 N N 0.491 119.192 118.700 0.002 0.000 2.244 225 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 225 N C 1.366 176.879 175.510 0.006 0.000 1.016 225 N CA 1.389 54.440 53.050 0.002 0.000 0.866 225 N CB -0.386 38.100 38.487 -0.001 0.000 0.980 225 N HN 0.478 nan 8.380 nan 0.000 0.430 226 D N -0.242 120.163 120.400 0.008 0.000 2.347 226 D HA 0.067 4.706 4.640 -0.001 0.000 0.215 226 D C 1.183 177.491 176.300 0.013 0.000 0.976 226 D CA 0.684 54.690 54.000 0.010 0.000 0.884 226 D CB -0.129 40.676 40.800 0.009 0.000 0.915 226 D HN 0.363 nan 8.370 nan 0.000 0.526 227 G N 0.873 109.683 108.800 0.017 0.000 2.136 227 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.242 227 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.242 227 G C 1.092 176.007 174.900 0.025 0.000 0.989 227 G CA 0.664 45.778 45.100 0.023 0.000 0.682 227 G HN 0.331 nan 8.290 nan 0.000 0.522 228 K N -0.896 119.518 120.400 0.023 0.000 2.108 228 K HA 0.395 4.715 4.320 -0.001 0.000 0.204 228 K C 1.285 177.903 176.600 0.031 0.000 1.036 228 K CA 0.228 56.529 56.287 0.023 0.000 0.965 228 K CB 0.199 32.710 32.500 0.018 0.000 0.804 228 K HN 0.305 nan 8.250 nan 0.000 0.454 229 L N 1.437 122.680 121.223 0.034 0.000 2.313 229 L HA 0.134 4.473 4.340 -0.001 0.000 0.282 229 L C 0.917 177.826 176.870 0.065 0.000 1.092 229 L CA -0.357 54.510 54.840 0.046 0.000 0.831 229 L CB 1.385 43.467 42.059 0.038 0.000 1.159 229 L HN 0.304 nan 8.230 nan 0.000 0.442 230 A N 4.361 127.240 122.820 0.098 0.000 1.933 230 A HA 0.248 4.567 4.320 -0.001 0.000 0.218 230 A C 0.849 178.534 177.584 0.169 0.000 1.175 230 A CA 1.533 53.668 52.037 0.163 0.000 0.628 230 A CB -0.127 18.999 19.000 0.209 0.000 0.814 230 A HN 0.840 nan 8.150 nan 0.000 0.444 231 A N -3.788 119.098 122.820 0.111 0.000 2.544 231 A HA 0.619 4.939 4.320 -0.001 0.000 0.291 231 A C -0.457 177.136 177.584 0.016 0.000 1.055 231 A CA 0.366 52.398 52.037 -0.007 0.000 0.651 231 A CB 0.188 19.087 19.000 -0.168 0.000 1.296 231 A HN 0.721 nan 8.150 nan 0.000 0.431 232 T N -0.155 114.371 114.554 -0.046 0.000 2.843 232 T HA 0.585 4.935 4.350 -0.001 0.000 0.302 232 T C -1.746 172.876 174.700 -0.131 0.000 1.232 232 T CA -0.427 61.653 62.100 -0.033 0.000 1.009 232 T CB 0.942 69.798 68.868 -0.020 0.000 1.254 232 T HN 0.741 nan 8.240 nan 0.000 0.504 233 I N 3.201 123.630 120.570 -0.235 0.000 2.328 233 I HA 0.538 4.707 4.170 -0.001 0.000 0.287 233 I C 0.623 176.492 176.117 -0.414 0.000 1.012 233 I CA -0.873 60.159 61.300 -0.446 0.000 1.195 233 I CB 0.382 37.813 38.000 -0.948 0.000 1.350 233 I HN 0.775 nan 8.210 nan 0.000 0.464 234 A N 7.283 129.960 122.820 -0.238 0.000 2.301 234 A HA 0.540 4.859 4.320 -0.001 0.000 0.298 234 A C 0.309 177.826 177.584 -0.112 0.000 1.185 234 A CA -0.502 51.451 52.037 -0.141 0.000 0.830 234 A CB 0.647 19.593 19.000 -0.090 0.000 1.112 234 A HN 0.727 nan 8.150 nan 0.000 0.508 235 Q N 0.581 120.365 119.800 -0.026 0.000 2.318 235 Q HA 0.510 4.850 4.340 -0.001 0.000 0.222 235 Q C -0.985 174.993 176.000 -0.037 0.000 1.003 235 Q CA -0.253 55.570 55.803 0.034 0.000 0.936 235 Q CB 0.932 29.802 28.738 0.220 0.000 1.204 235 Q HN 0.670 nan 8.270 nan 0.000 0.524 236 L N 1.931 123.110 121.223 -0.072 0.000 2.495 236 L HA 0.246 4.586 4.340 -0.001 0.000 0.248 236 L C -1.835 174.896 176.870 -0.232 0.000 1.229 236 L CA -1.500 53.258 54.840 -0.136 0.000 0.942 236 L CB 0.971 42.978 42.059 -0.088 0.000 1.242 236 L HN 0.410 nan 8.230 nan 0.000 0.484 237 P HA -0.229 nan 4.420 nan 0.000 0.216 237 P C 1.055 178.127 177.300 -0.380 0.000 1.150 237 P CA 1.517 64.194 63.100 -0.705 0.000 0.837 237 P CB 0.197 31.036 31.700 -1.436 0.000 0.786 238 D N 0.063 120.299 120.400 -0.273 0.000 2.123 238 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 238 D C 1.779 178.004 176.300 -0.125 0.000 0.992 238 D CA 1.166 55.067 54.000 -0.165 0.000 0.833 238 D CB -0.655 40.069 40.800 -0.127 0.000 0.954 238 D HN 0.178 nan 8.370 nan 0.000 0.455 239 Q N 0.164 119.892 119.800 -0.120 0.000 2.224 239 Q HA -0.039 4.300 4.340 -0.001 0.000 0.203 239 Q C 2.683 178.635 176.000 -0.080 0.000 0.970 239 Q CA 0.546 56.298 55.803 -0.085 0.000 0.865 239 Q CB 0.069 28.765 28.738 -0.069 0.000 0.922 239 Q HN 0.542 nan 8.270 nan 0.000 0.445 240 I N -0.200 120.312 120.570 -0.097 0.000 2.202 240 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 240 I C 2.339 178.421 176.117 -0.059 0.000 1.091 240 I CA 1.196 62.455 61.300 -0.068 0.000 1.368 240 I CB -0.577 37.387 38.000 -0.059 0.000 1.058 240 I HN 0.204 nan 8.210 nan 0.000 0.410 241 G N 0.453 109.211 108.800 -0.070 0.000 2.418 241 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 241 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 241 G C 1.866 176.734 174.900 -0.053 0.000 1.158 241 G CA 0.834 45.906 45.100 -0.047 0.000 0.771 241 G HN 0.480 nan 8.290 nan 0.000 0.545 242 A N 0.904 123.687 122.820 -0.061 0.000 1.858 242 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 242 A C 2.237 179.777 177.584 -0.073 0.000 1.190 242 A CA 2.436 54.437 52.037 -0.059 0.000 0.617 242 A CB -0.471 18.495 19.000 -0.056 0.000 0.827 242 A HN 0.326 nan 8.150 nan 0.000 0.443 243 K N -0.038 120.313 120.400 -0.082 0.000 2.152 243 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 243 K C 1.856 178.380 176.600 -0.126 0.000 1.048 243 K CA 1.662 57.879 56.287 -0.117 0.000 0.933 243 K CB -0.932 31.507 32.500 -0.102 0.000 0.721 243 K HN 0.365 nan 8.250 nan 0.000 0.447 244 G N -0.327 108.423 108.800 -0.082 0.000 2.421 244 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 244 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 244 G C 1.541 176.389 174.900 -0.088 0.000 1.171 244 G CA 0.961 46.022 45.100 -0.066 0.000 0.775 244 G HN 0.197 nan 8.290 nan 0.000 0.543 245 V N 0.683 120.542 119.914 -0.091 0.000 2.343 245 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 245 V C 2.653 178.670 176.094 -0.129 0.000 1.051 245 V CA 2.142 64.370 62.300 -0.120 0.000 1.036 245 V CB -0.229 31.540 31.823 -0.090 0.000 0.654 245 V HN 0.504 nan 8.190 nan 0.000 0.451 246 E N -0.026 120.110 120.200 -0.106 0.000 2.106 246 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 246 E C 2.191 178.714 176.600 -0.129 0.000 0.984 246 E CA 1.789 58.129 56.400 -0.100 0.000 0.806 246 E CB -0.037 29.597 29.700 -0.110 0.000 0.750 246 E HN 0.621 nan 8.360 nan 0.000 0.458 247 T N 0.625 115.076 114.554 -0.171 0.000 2.821 247 T HA -0.043 4.307 4.350 -0.001 0.000 0.267 247 T C 1.855 176.511 174.700 -0.075 0.000 1.046 247 T CA 1.091 63.100 62.100 -0.152 0.000 1.139 247 T CB -0.167 68.612 68.868 -0.149 0.000 0.871 247 T HN 0.284 nan 8.240 nan 0.000 0.454 248 A N 1.760 124.521 122.820 -0.098 0.000 1.902 248 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 248 A C 2.078 179.593 177.584 -0.115 0.000 1.181 248 A CA 2.073 54.042 52.037 -0.113 0.000 0.623 248 A CB -0.855 18.037 19.000 -0.178 0.000 0.818 248 A HN 0.525 nan 8.150 nan 0.000 0.443 249 D N -0.487 119.839 120.400 -0.123 0.000 2.104 249 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 249 D C 1.902 178.228 176.300 0.044 0.000 0.994 249 D CA 1.597 55.602 54.000 0.007 0.000 0.830 249 D CB 0.007 40.867 40.800 0.099 0.000 0.959 249 D HN 0.164 nan 8.370 nan 0.000 0.452 250 K N 0.226 120.630 120.400 0.006 0.000 2.032 250 K HA -0.094 4.226 4.320 -0.001 0.000 0.209 250 K C 2.352 178.970 176.600 0.030 0.000 1.048 250 K CA 0.727 57.025 56.287 0.017 0.000 0.927 250 K CB -1.022 31.480 32.500 0.003 0.000 0.712 250 K HN 0.192 nan 8.250 nan 0.000 0.441 251 V N 1.960 121.887 119.914 0.022 0.000 2.332 251 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 251 V C 2.419 178.532 176.094 0.032 0.000 1.055 251 V CA 1.530 63.847 62.300 0.028 0.000 1.038 251 V CB -0.463 31.371 31.823 0.019 0.000 0.651 251 V HN 0.220 nan 8.190 nan 0.000 0.450 252 L N -0.723 120.523 121.223 0.038 0.000 2.275 252 L HA -0.104 4.236 4.340 -0.001 0.000 0.215 252 L C 2.029 178.941 176.870 0.070 0.000 1.119 252 L CA 1.220 56.099 54.840 0.065 0.000 0.790 252 L CB -0.406 41.720 42.059 0.112 0.000 0.919 252 L HN 0.292 nan 8.230 nan 0.000 0.443 253 K N 0.014 120.452 120.400 0.063 0.000 2.437 253 K HA 0.170 4.490 4.320 -0.001 0.000 0.198 253 K C 1.045 177.668 176.600 0.037 0.000 1.024 253 K CA 0.461 56.779 56.287 0.050 0.000 1.148 253 K CB 0.331 32.860 32.500 0.049 0.000 0.860 253 K HN 0.296 nan 8.250 nan 0.000 0.515 254 G N 1.611 110.433 108.800 0.036 0.000 2.147 254 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 254 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 254 G C -0.330 174.588 174.900 0.031 0.000 1.005 254 G CA -0.044 45.075 45.100 0.030 0.000 0.713 254 G HN 0.283 nan 8.290 nan 0.000 0.515 255 E N -0.215 120.006 120.200 0.035 0.000 2.283 255 E HA 0.474 4.824 4.350 -0.001 0.000 0.267 255 E C 0.115 176.742 176.600 0.045 0.000 1.045 255 E CA -0.573 55.850 56.400 0.039 0.000 0.884 255 E CB 1.215 30.939 29.700 0.041 0.000 1.106 255 E HN 0.254 nan 8.360 nan 0.000 0.408 256 K N 1.028 121.457 120.400 0.048 0.000 2.211 256 K HA 0.244 4.563 4.320 -0.001 0.000 0.275 256 K C -0.295 176.353 176.600 0.079 0.000 1.024 256 K CA -0.454 55.865 56.287 0.052 0.000 0.887 256 K CB 1.211 33.734 32.500 0.039 0.000 1.084 256 K HN 0.288 nan 8.250 nan 0.000 0.463 257 V N 0.304 120.278 119.914 0.100 0.000 2.834 257 V HA 0.378 4.497 4.120 -0.001 0.000 0.313 257 V C -0.105 176.049 176.094 0.099 0.000 1.060 257 V CA -1.063 61.344 62.300 0.180 0.000 0.989 257 V CB 1.426 33.396 31.823 0.244 0.000 1.041 257 V HN 0.694 nan 8.190 nan 0.000 0.459 258 Q N 1.539 121.348 119.800 0.015 0.000 2.454 258 Q HA 0.445 4.784 4.340 -0.001 0.000 0.247 258 Q C 1.414 177.270 176.000 -0.240 0.000 1.028 258 Q CA 0.072 55.716 55.803 -0.264 0.000 0.910 258 Q CB 0.986 29.348 28.738 -0.627 0.000 1.276 258 Q HN 0.981 nan 8.270 nan 0.000 0.489 259 A N 1.941 124.659 122.820 -0.171 0.000 1.930 259 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 259 A C 0.409 177.949 177.584 -0.074 0.000 1.175 259 A CA 1.323 53.315 52.037 -0.075 0.000 0.627 259 A CB 0.231 19.207 19.000 -0.039 0.000 0.815 259 A HN 0.555 nan 8.150 nan 0.000 0.443 260 K N -2.030 118.248 120.400 -0.203 0.000 2.426 260 K HA 0.560 4.880 4.320 -0.001 0.000 0.251 260 K C -1.958 174.423 176.600 -0.365 0.000 0.941 260 K CA -0.474 55.731 56.287 -0.137 0.000 0.808 260 K CB 1.914 34.407 32.500 -0.010 0.000 1.265 260 K HN 0.173 nan 8.250 nan 0.000 0.432 261 Y N 1.642 121.943 120.300 0.002 0.000 2.662 261 Y HA 0.247 4.796 4.550 -0.001 0.000 0.358 261 Y C -2.339 173.552 175.900 -0.015 0.000 1.041 261 Y CA -2.409 55.687 58.100 -0.006 0.000 1.184 261 Y CB 0.852 39.303 38.460 -0.016 0.000 1.114 261 Y HN 0.355 nan 8.280 nan 0.000 0.650 262 P HA 0.008 nan 4.420 nan 0.000 0.262 262 P C -0.071 177.279 177.300 0.083 0.000 1.199 262 P CA 0.262 63.411 63.100 0.082 0.000 0.763 262 P CB 0.784 32.529 31.700 0.075 0.000 0.790 263 V N 3.817 123.770 119.914 0.065 0.000 2.649 263 V HA 0.087 4.206 4.120 -0.001 0.000 0.292 263 V C 0.950 177.072 176.094 0.046 0.000 1.055 263 V CA -0.176 62.150 62.300 0.045 0.000 1.023 263 V CB 0.850 32.685 31.823 0.020 0.000 0.992 263 V HN 0.508 nan 8.190 nan 0.000 0.480 264 D N 2.458 122.875 120.400 0.028 0.000 2.361 264 D HA 0.447 5.087 4.640 -0.001 0.000 0.239 264 D C -0.575 175.731 176.300 0.009 0.000 1.200 264 D CA 0.103 54.116 54.000 0.022 0.000 0.915 264 D CB 0.904 41.709 40.800 0.008 0.000 1.170 264 D HN 0.317 nan 8.370 nan 0.000 0.444 265 L N -0.891 120.330 121.223 -0.003 0.000 2.491 265 L HA 0.616 4.956 4.340 -0.001 0.000 0.254 265 L C -0.768 176.065 176.870 -0.062 0.000 1.048 265 L CA -1.191 53.627 54.840 -0.037 0.000 0.855 265 L CB 0.903 42.932 42.059 -0.050 0.000 1.466 265 L HN 0.355 nan 8.230 nan 0.000 0.409 266 K N 0.385 120.728 120.400 -0.094 0.000 2.318 266 K HA 0.801 5.120 4.320 -0.001 0.000 0.249 266 K C -1.199 175.322 176.600 -0.132 0.000 0.942 266 K CA -0.788 55.442 56.287 -0.095 0.000 0.808 266 K CB 2.208 34.661 32.500 -0.078 0.000 1.189 266 K HN 0.632 nan 8.250 nan 0.000 0.428 267 L N 3.178 124.325 121.223 -0.127 0.000 2.319 267 L HA 0.324 4.663 4.340 -0.001 0.000 0.280 267 L C -1.273 175.494 176.870 -0.172 0.000 1.099 267 L CA -0.018 54.721 54.840 -0.168 0.000 0.828 267 L CB 1.129 43.080 42.059 -0.180 0.000 1.150 267 L HN 0.554 nan 8.230 nan 0.000 0.442 268 V N 6.814 126.621 119.914 -0.178 0.000 2.328 268 V HA 0.527 4.646 4.120 -0.001 0.000 0.278 268 V C 0.039 176.031 176.094 -0.170 0.000 1.021 268 V CA -0.260 61.954 62.300 -0.143 0.000 0.838 268 V CB 1.237 32.998 31.823 -0.102 0.000 0.999 268 V HN 0.722 nan 8.190 nan 0.000 0.447 269 V N 1.920 121.737 119.914 -0.163 0.000 3.158 269 V HA 0.638 4.757 4.120 -0.001 0.000 0.315 269 V C -0.055 176.002 176.094 -0.061 0.000 1.148 269 V CA -1.321 60.891 62.300 -0.148 0.000 1.042 269 V CB 1.922 33.623 31.823 -0.203 0.000 1.101 269 V HN 0.678 nan 8.190 nan 0.000 0.448 270 K N 1.434 121.823 120.400 -0.019 0.000 2.402 270 K HA 0.393 4.713 4.320 -0.001 0.000 0.285 270 K C -0.519 176.080 176.600 -0.003 0.000 1.054 270 K CA 0.484 56.770 56.287 -0.002 0.000 1.001 270 K CB 0.065 32.576 32.500 0.018 0.000 0.946 270 K HN 0.871 nan 8.250 nan 0.000 0.473 271 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 271 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 271 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 271 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481