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 2ntl_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.519 176.300 0.365 0.000 1.140 1 M CA 0.000 55.474 55.300 0.290 0.000 0.988 1 M CB 0.000 32.731 32.600 0.218 0.000 1.302 2 Y N 1.709 122.109 120.300 0.168 0.000 2.454 2 Y HA 0.557 5.107 4.550 -0.001 0.000 0.345 2 Y C -0.007 175.977 175.900 0.140 0.000 0.970 2 Y CA -0.587 57.608 58.100 0.157 0.000 1.204 2 Y CB 0.580 39.078 38.460 0.064 0.000 1.122 2 Y HN 0.149 nan 8.280 nan 0.000 0.514 3 L N 5.473 126.512 121.223 -0.306 0.000 2.567 3 L HA 0.330 4.669 4.340 -0.001 0.000 0.225 3 L C 1.534 178.145 176.870 -0.432 0.000 1.119 3 L CA 0.912 55.554 54.840 -0.329 0.000 0.871 3 L CB -0.770 41.036 42.059 -0.423 0.000 1.036 3 L HN 1.024 nan 8.230 nan 0.000 0.459 4 G N -0.136 108.144 108.800 -0.866 0.000 2.527 4 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.268 4 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.268 4 G C -0.034 174.692 174.900 -0.289 0.000 1.175 4 G CA -0.263 44.517 45.100 -0.533 0.000 0.962 4 G HN 0.215 nan 8.290 nan 0.000 0.560 5 R N 0.218 120.568 120.500 -0.250 0.000 2.442 5 R HA 0.661 5.001 4.340 -0.001 0.000 0.291 5 R C 0.405 176.551 176.300 -0.257 0.000 1.069 5 R CA 0.263 56.229 56.100 -0.224 0.000 1.022 5 R CB 0.085 30.334 30.300 -0.085 0.000 0.976 5 R HN 0.529 nan 8.270 nan 0.000 0.443 6 I N 4.109 124.482 120.570 -0.328 0.000 2.689 6 I HA 0.497 4.666 4.170 -0.001 0.000 0.299 6 I C -1.031 174.986 176.117 -0.167 0.000 1.059 6 I CA -1.385 59.819 61.300 -0.161 0.000 1.055 6 I CB 1.715 39.691 38.000 -0.041 0.000 1.243 6 I HN 0.358 nan 8.210 nan 0.000 0.425 7 L N 3.163 124.426 121.223 0.067 0.000 2.434 7 L HA 1.071 5.410 4.340 -0.001 0.000 0.260 7 L C -1.032 175.951 176.870 0.189 0.000 0.983 7 L CA -0.466 54.463 54.840 0.149 0.000 0.820 7 L CB 1.908 44.118 42.059 0.252 0.000 1.361 7 L HN 0.658 nan 8.230 nan 0.000 0.410 8 A N 1.576 124.477 122.820 0.136 0.000 2.469 8 A HA 0.983 5.302 4.320 -0.001 0.000 0.299 8 A C -1.331 176.222 177.584 -0.052 0.000 1.098 8 A CA -0.440 51.679 52.037 0.135 0.000 0.737 8 A CB 2.168 21.257 19.000 0.148 0.000 1.312 8 A HN 1.708 nan 8.150 nan 0.000 0.414 9 V N -0.069 119.737 119.914 -0.180 0.000 3.147 9 V HA 0.890 5.009 4.120 -0.001 0.000 0.299 9 V C -0.042 175.677 176.094 -0.624 0.000 1.302 9 V CA 0.925 62.936 62.300 -0.481 0.000 1.015 9 V CB 1.940 33.614 31.823 -0.249 0.000 1.086 9 V HN 2.639 nan 8.190 nan 0.000 0.437 10 G N 4.929 113.152 108.800 -0.962 0.000 2.352 10 G HA2 0.349 4.309 3.960 -0.001 0.000 0.283 10 G HA3 0.349 4.309 3.960 -0.001 0.000 0.283 10 G C -1.706 172.838 174.900 -0.594 0.000 1.308 10 G CA -0.657 44.086 45.100 -0.596 0.000 0.892 10 G HN 0.896 nan 8.290 nan 0.000 0.504 11 R N 0.074 120.492 120.500 -0.137 0.000 2.795 11 R HA 0.684 5.024 4.340 -0.001 0.000 0.275 11 R C -0.519 175.913 176.300 0.220 0.000 0.981 11 R CA -0.868 55.258 56.100 0.043 0.000 0.917 11 R CB 2.121 32.411 30.300 -0.017 0.000 1.202 11 R HN 0.866 nan 8.270 nan 0.000 0.469 12 N N -1.600 117.260 118.700 0.267 0.000 3.102 12 N HA 0.120 4.860 4.740 -0.001 0.000 0.299 12 N C 0.268 175.876 175.510 0.163 0.000 1.482 12 N CA -0.824 52.366 53.050 0.232 0.000 0.785 12 N CB 0.414 39.069 38.487 0.280 0.000 1.680 12 N HN 0.380 nan 8.380 nan 0.000 0.594 13 S N -0.934 114.841 115.700 0.125 0.000 2.419 13 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 13 S C 0.788 175.455 174.600 0.112 0.000 1.019 13 S CA 0.904 59.159 58.200 0.091 0.000 0.982 13 S CB -0.678 62.558 63.200 0.060 0.000 0.789 13 S HN 0.614 nan 8.310 nan 0.000 0.490 14 N N 1.591 120.401 118.700 0.184 0.000 2.392 14 N HA 0.321 5.060 4.740 -0.001 0.000 0.177 14 N C 0.958 176.697 175.510 0.382 0.000 1.066 14 N CA 0.883 54.081 53.050 0.246 0.000 0.895 14 N CB 0.724 39.336 38.487 0.209 0.000 0.988 14 N HN 0.620 nan 8.380 nan 0.000 0.457 15 G N -0.476 108.494 108.800 0.284 0.000 2.345 15 G HA2 0.124 4.084 3.960 -0.001 0.000 0.285 15 G HA3 0.124 4.084 3.960 -0.001 0.000 0.285 15 G C -1.591 173.143 174.900 -0.276 0.000 1.297 15 G CA -0.638 44.430 45.100 -0.054 0.000 0.875 15 G HN 0.041 nan 8.290 nan 0.000 0.506 16 S N -0.674 114.701 115.700 -0.541 0.000 2.651 16 S HA 0.947 5.417 4.470 -0.001 0.000 0.291 16 S C -0.667 173.724 174.600 -0.348 0.000 1.141 16 S CA 0.074 58.063 58.200 -0.352 0.000 1.027 16 S CB 1.172 64.223 63.200 -0.248 0.000 1.043 16 S HN 1.574 nan 8.310 nan 0.000 0.530 17 F N -1.094 118.795 119.950 -0.103 0.000 2.807 17 F HA 0.717 5.243 4.527 -0.000 0.000 0.316 17 F C -1.631 174.177 175.800 0.015 0.000 1.162 17 F CA -1.398 56.633 58.000 0.051 0.000 0.910 17 F CB 0.756 39.730 39.000 -0.042 0.000 1.314 17 F HN 0.494 nan 8.300 nan 0.000 0.454 18 V N -0.720 119.304 119.914 0.184 0.000 2.808 18 V HA 1.017 5.136 4.120 -0.001 0.000 0.308 18 V C -1.021 175.199 176.094 0.209 0.000 1.099 18 V CA -0.449 61.867 62.300 0.026 0.000 0.920 18 V CB 0.796 32.555 31.823 -0.105 0.000 1.014 18 V HN 1.890 nan 8.190 nan 0.000 0.425 19 A N 3.638 126.555 122.820 0.163 0.000 2.454 19 A HA 0.960 5.280 4.320 -0.001 0.000 0.302 19 A C -1.687 176.022 177.584 0.208 0.000 1.079 19 A CA -0.785 51.367 52.037 0.191 0.000 0.731 19 A CB 2.031 21.134 19.000 0.171 0.000 1.299 19 A HN 1.736 nan 8.150 nan 0.000 0.413 20 Y N 0.660 120.998 120.300 0.062 0.000 2.504 20 Y HA 0.698 5.247 4.550 -0.002 0.000 0.344 20 Y C -0.464 175.468 175.900 0.053 0.000 1.023 20 Y CA -0.583 57.547 58.100 0.050 0.000 1.020 20 Y CB 1.705 40.195 38.460 0.050 0.000 1.282 20 Y HN 0.868 nan 8.280 nan 0.000 0.454 21 R N 4.825 124.957 120.500 -0.614 0.000 2.564 21 R HA 0.704 5.043 4.340 -0.001 0.000 0.284 21 R C -2.311 173.713 176.300 -0.460 0.000 1.031 21 R CA -0.708 55.185 56.100 -0.345 0.000 0.904 21 R CB 1.751 31.953 30.300 -0.165 0.000 1.199 21 R HN 0.565 nan 8.270 nan 0.000 0.443 22 V N 3.328 123.157 119.914 -0.142 0.000 2.406 22 V HA 0.347 4.466 4.120 -0.001 0.000 0.272 22 V C -0.314 175.820 176.094 0.067 0.000 1.043 22 V CA -0.163 62.136 62.300 -0.001 0.000 0.915 22 V CB 1.523 33.432 31.823 0.144 0.000 0.988 22 V HN 0.769 nan 8.190 nan 0.000 0.466 23 S N 3.460 119.219 115.700 0.099 0.000 2.502 23 S HA 0.755 5.225 4.470 -0.001 0.000 0.304 23 S C -0.401 174.416 174.600 0.362 0.000 1.097 23 S CA -0.476 57.864 58.200 0.233 0.000 1.045 23 S CB 1.760 65.062 63.200 0.170 0.000 1.019 23 S HN 0.797 nan 8.310 nan 0.000 0.481 24 S N 1.567 117.522 115.700 0.425 0.000 2.570 24 S HA 0.578 5.048 4.470 -0.001 0.000 0.270 24 S C -0.036 174.690 174.600 0.210 0.000 1.149 24 S CA -0.664 57.765 58.200 0.383 0.000 0.837 24 S CB 1.327 64.722 63.200 0.325 0.000 1.124 24 S HN 0.711 nan 8.310 nan 0.000 0.465 25 R N 0.554 121.084 120.500 0.050 0.000 2.197 25 R HA 0.159 4.499 4.340 -0.001 0.000 0.188 25 R C 2.164 178.447 176.300 -0.027 0.000 1.015 25 R CA 0.988 57.026 56.100 -0.103 0.000 1.132 25 R CB -0.551 29.506 30.300 -0.406 0.000 1.134 25 R HN 0.688 nan 8.270 nan 0.000 0.560 26 S N 0.223 115.917 115.700 -0.010 0.000 2.453 26 S HA 0.045 4.515 4.470 -0.001 0.000 0.231 26 S C 0.405 174.745 174.600 -0.433 0.000 1.005 26 S CA 0.632 58.722 58.200 -0.183 0.000 0.949 26 S CB 0.048 63.174 63.200 -0.123 0.000 0.774 26 S HN 0.127 nan 8.310 nan 0.000 0.510 27 F N 2.113 122.111 119.950 0.081 0.000 2.769 27 F HA 0.431 4.957 4.527 -0.001 0.000 0.358 27 F C -2.272 173.564 175.800 0.060 0.000 1.285 27 F CA -1.913 56.130 58.000 0.071 0.000 1.199 27 F CB 2.032 41.089 39.000 0.096 0.000 1.558 27 F HN 0.008 nan 8.300 nan 0.000 0.583 28 P HA 0.052 nan 4.420 nan 0.000 0.261 28 P C -0.342 176.972 177.300 0.024 0.000 1.268 28 P CA 0.403 63.561 63.100 0.098 0.000 0.833 28 P CB 0.210 31.953 31.700 0.073 0.000 1.231 29 N N 0.869 119.542 118.700 -0.045 0.000 3.259 29 N HA 0.159 4.898 4.740 -0.001 0.000 0.308 29 N C 0.099 175.547 175.510 -0.103 0.000 1.334 29 N CA -0.180 52.740 53.050 -0.216 0.000 1.202 29 N CB 0.018 38.079 38.487 -0.710 0.000 1.485 29 N HN 0.095 nan 8.380 nan 0.000 0.549 30 R N -0.503 119.988 120.500 -0.014 0.000 2.836 30 R HA 0.570 4.909 4.340 -0.001 0.000 0.269 30 R C -0.712 175.595 176.300 0.011 0.000 1.010 30 R CA -0.710 55.394 56.100 0.006 0.000 0.930 30 R CB 2.226 32.545 30.300 0.033 0.000 1.218 30 R HN 0.031 nan 8.270 nan 0.000 0.473 31 T N -0.420 114.135 114.554 0.001 0.000 2.787 31 T HA 0.438 4.787 4.350 -0.001 0.000 0.297 31 T C -1.224 173.472 174.700 -0.006 0.000 1.221 31 T CA -0.529 61.576 62.100 0.009 0.000 1.006 31 T CB 1.715 70.589 68.868 0.009 0.000 1.328 31 T HN 0.668 nan 8.240 nan 0.000 0.509 32 T N 0.174 114.733 114.554 0.008 0.000 2.895 32 T HA 0.726 5.075 4.350 -0.001 0.000 0.283 32 T C -0.330 174.366 174.700 -0.007 0.000 1.014 32 T CA -0.769 61.330 62.100 -0.003 0.000 1.037 32 T CB 1.436 70.323 68.868 0.032 0.000 1.006 32 T HN 0.604 nan 8.240 nan 0.000 0.468 33 S N 1.628 117.314 115.700 -0.025 0.000 2.557 33 S HA 0.629 5.098 4.470 -0.001 0.000 0.291 33 S C -0.779 173.811 174.600 -0.016 0.000 1.116 33 S CA -0.979 57.211 58.200 -0.018 0.000 0.992 33 S CB 0.423 63.606 63.200 -0.028 0.000 1.028 33 S HN 0.694 nan 8.310 nan 0.000 0.484 34 I N 4.535 125.103 120.570 -0.002 0.000 2.331 34 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 34 I C 0.094 176.211 176.117 -0.001 0.000 0.998 34 I CA -0.548 60.753 61.300 0.002 0.000 1.267 34 I CB 1.354 39.365 38.000 0.018 0.000 1.386 34 I HN 0.570 nan 8.210 nan 0.000 0.476 35 Q N 3.520 123.316 119.800 -0.007 0.000 2.892 35 Q HA 0.291 4.630 4.340 -0.001 0.000 0.307 35 Q C -0.794 175.205 176.000 -0.002 0.000 1.039 35 Q CA -1.038 54.761 55.803 -0.007 0.000 0.792 35 Q CB 0.960 29.688 28.738 -0.016 0.000 1.504 35 Q HN 0.513 nan 8.270 nan 0.000 0.487 36 E N 1.495 121.694 120.200 -0.002 0.000 2.603 36 E HA -0.129 4.220 4.350 -0.001 0.000 0.242 36 E C -0.603 175.995 176.600 -0.002 0.000 1.083 36 E CA 0.642 57.044 56.400 0.003 0.000 0.950 36 E CB -0.218 29.483 29.700 0.002 0.000 0.952 36 E HN 0.429 nan 8.360 nan 0.000 0.498 37 E N 2.198 122.402 120.200 0.007 0.000 2.539 37 E HA -0.312 4.038 4.350 -0.001 0.000 0.253 37 E C -0.427 176.156 176.600 -0.029 0.000 1.145 37 E CA 1.131 57.532 56.400 0.000 0.000 0.738 37 E CB -1.259 28.441 29.700 -0.000 0.000 1.308 37 E HN 0.712 nan 8.360 nan 0.000 0.409 38 R N -2.519 117.964 120.500 -0.028 0.000 2.690 38 R HA 0.622 4.962 4.340 -0.001 0.000 0.269 38 R C -1.312 174.962 176.300 -0.043 0.000 1.037 38 R CA -0.971 55.099 56.100 -0.051 0.000 0.877 38 R CB 1.363 31.628 30.300 -0.059 0.000 1.255 38 R HN -0.067 nan 8.270 nan 0.000 0.467 39 V N 0.934 120.811 119.914 -0.061 0.000 2.487 39 V HA 0.738 4.857 4.120 -0.001 0.000 0.298 39 V C -0.267 175.768 176.094 -0.098 0.000 1.028 39 V CA -0.614 61.653 62.300 -0.055 0.000 0.860 39 V CB 1.409 33.214 31.823 -0.031 0.000 0.991 39 V HN 0.946 nan 8.190 nan 0.000 0.427 40 A N 4.357 127.116 122.820 -0.101 0.000 2.324 40 A HA 0.834 5.153 4.320 -0.001 0.000 0.330 40 A C -0.581 176.883 177.584 -0.200 0.000 1.165 40 A CA -0.576 51.364 52.037 -0.163 0.000 0.813 40 A CB 1.508 20.430 19.000 -0.130 0.000 1.197 40 A HN 0.661 nan 8.150 nan 0.000 0.484 41 V N 3.418 123.109 119.914 -0.372 0.000 2.385 41 V HA 0.474 4.593 4.120 -0.001 0.000 0.269 41 V C 0.210 176.110 176.094 -0.324 0.000 1.043 41 V CA 0.003 62.087 62.300 -0.361 0.000 0.906 41 V CB 0.545 31.998 31.823 -0.616 0.000 0.995 41 V HN 0.964 nan 8.190 nan 0.000 0.467 42 V N 3.967 123.780 119.914 -0.169 0.000 3.141 42 V HA 0.785 4.904 4.120 -0.001 0.000 0.312 42 V C -2.983 173.076 176.094 -0.058 0.000 1.157 42 V CA -2.985 59.242 62.300 -0.121 0.000 1.041 42 V CB 2.316 34.085 31.823 -0.089 0.000 1.071 42 V HN 0.581 nan 8.190 nan 0.000 0.441 43 P HA 0.357 nan 4.420 nan 0.000 0.275 43 P C -0.128 177.196 177.300 0.040 0.000 1.228 43 P CA -0.138 62.976 63.100 0.024 0.000 0.786 43 P CB 0.954 32.695 31.700 0.069 0.000 0.927 44 V N 0.073 120.012 119.914 0.042 0.000 3.185 44 V HA 0.208 4.327 4.120 -0.001 0.000 0.305 44 V C 0.526 176.703 176.094 0.137 0.000 1.090 44 V CA -0.687 61.650 62.300 0.061 0.000 1.107 44 V CB 0.039 31.881 31.823 0.033 0.000 1.061 44 V HN 0.573 nan 8.190 nan 0.000 0.480 45 E N 1.408 121.675 120.200 0.111 0.000 2.481 45 E HA 0.314 4.663 4.350 -0.001 0.000 0.263 45 E C 1.232 177.931 176.600 0.166 0.000 0.992 45 E CA 1.027 57.493 56.400 0.111 0.000 0.938 45 E CB -0.025 29.718 29.700 0.072 0.000 0.933 45 E HN 1.592 nan 8.360 nan 0.000 0.453 46 G N 4.028 112.884 108.800 0.093 0.000 2.258 46 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.233 46 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.233 46 G C 0.451 175.252 174.900 -0.165 0.000 1.006 46 G CA 0.416 45.501 45.100 -0.024 0.000 0.620 46 G HN 0.724 nan 8.290 nan 0.000 0.511 47 H N 0.748 119.855 119.070 0.061 0.000 2.486 47 H HA 0.462 5.017 4.556 -0.001 0.000 0.284 47 H C 1.774 177.151 175.328 0.082 0.000 1.103 47 H CA 0.461 56.557 56.048 0.080 0.000 1.089 47 H CB 0.476 30.292 29.762 0.090 0.000 1.603 47 H HN 0.399 nan 8.280 nan 0.000 0.557 48 E N 0.933 121.220 120.200 0.145 0.000 2.136 48 E HA -0.213 4.137 4.350 -0.001 0.000 0.202 48 E C 1.800 178.480 176.600 0.134 0.000 1.019 48 E CA 0.913 57.378 56.400 0.109 0.000 0.819 48 E CB 0.035 29.801 29.700 0.110 0.000 0.739 48 E HN 0.261 nan 8.360 nan 0.000 0.458 49 R N 0.901 121.526 120.500 0.210 0.000 2.133 49 R HA -0.174 4.165 4.340 -0.001 0.000 0.247 49 R C 1.557 178.023 176.300 0.278 0.000 1.151 49 R CA 1.461 57.758 56.100 0.329 0.000 0.971 49 R CB -0.829 29.602 30.300 0.218 0.000 0.866 49 R HN 0.340 nan 8.270 nan 0.000 0.447 50 D N 0.350 120.878 120.400 0.212 0.000 2.170 50 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 50 D C 1.939 178.270 176.300 0.052 0.000 1.004 50 D CA 1.744 55.879 54.000 0.226 0.000 0.860 50 D CB -0.446 40.536 40.800 0.303 0.000 0.931 50 D HN 0.277 nan 8.370 nan 0.000 0.448 51 V N -1.521 118.311 119.914 -0.136 0.000 2.688 51 V HA -0.223 3.897 4.120 -0.001 0.000 0.256 51 V C 1.955 177.833 176.094 -0.360 0.000 1.084 51 V CA 1.402 63.505 62.300 -0.327 0.000 1.103 51 V CB -1.203 30.317 31.823 -0.505 0.000 0.688 51 V HN 0.055 nan 8.190 nan 0.000 0.480 52 F N 0.223 120.183 119.950 0.017 0.000 2.743 52 F HA 0.301 4.828 4.527 -0.001 0.000 0.297 52 F C 2.572 178.387 175.800 0.025 0.000 1.131 52 F CA 0.527 58.534 58.000 0.011 0.000 1.426 52 F CB -0.100 38.911 39.000 0.019 0.000 1.116 52 F HN 0.022 nan 8.300 nan 0.000 0.583 53 R N -0.487 120.131 120.500 0.198 0.000 2.112 53 R HA 0.059 4.398 4.340 -0.001 0.000 0.216 53 R C 0.378 176.755 176.300 0.127 0.000 1.080 53 R CA 0.594 56.810 56.100 0.194 0.000 0.996 53 R CB 0.053 30.524 30.300 0.284 0.000 0.902 53 R HN -0.011 nan 8.270 nan 0.000 0.449 54 N N 0.081 118.788 118.700 0.011 0.000 2.430 54 N HA 0.132 4.872 4.740 -0.001 0.000 0.290 54 N C -2.437 172.932 175.510 -0.234 0.000 1.063 54 N CA -1.817 51.160 53.050 -0.121 0.000 0.883 54 N CB 2.303 40.612 38.487 -0.296 0.000 1.465 54 N HN -0.170 nan 8.380 nan 0.000 0.493 55 P HA 0.089 nan 4.420 nan 0.000 0.249 55 P C -0.118 176.930 177.300 -0.420 0.000 1.229 55 P CA 0.529 63.378 63.100 -0.418 0.000 0.788 55 P CB -0.127 31.264 31.700 -0.515 0.000 1.072 56 Y N -0.161 120.106 120.300 -0.055 0.000 2.531 56 Y HA 0.299 4.849 4.550 -0.000 0.000 0.249 56 Y C 2.096 178.036 175.900 0.066 0.000 1.168 56 Y CA -0.556 57.538 58.100 -0.010 0.000 1.226 56 Y CB -0.019 38.426 38.460 -0.026 0.000 1.177 56 Y HN -0.118 nan 8.280 nan 0.000 0.527 57 I N -2.538 118.074 120.570 0.070 0.000 3.783 57 I HA 0.497 4.666 4.170 -0.001 0.000 0.310 57 I C 0.720 176.861 176.117 0.041 0.000 1.274 57 I CA -0.150 61.177 61.300 0.045 0.000 1.294 57 I CB 0.351 38.165 38.000 -0.308 0.000 1.051 57 I HN -0.031 nan 8.210 nan 0.000 0.435 58 A N 1.454 124.296 122.820 0.036 0.000 2.330 58 A HA 0.802 5.122 4.320 -0.001 0.000 0.313 58 A C -1.086 176.474 177.584 -0.039 0.000 1.124 58 A CA -0.378 51.565 52.037 -0.156 0.000 0.774 58 A CB 0.675 19.587 19.000 -0.147 0.000 1.198 58 A HN 0.499 nan 8.150 nan 0.000 0.465 59 Y N -0.488 119.770 120.300 -0.071 0.000 2.765 59 Y HA 0.435 4.985 4.550 -0.000 0.000 0.350 59 Y C -1.103 174.722 175.900 -0.125 0.000 1.196 59 Y CA -1.676 56.369 58.100 -0.091 0.000 1.119 59 Y CB 0.377 38.786 38.460 -0.085 0.000 1.368 59 Y HN 0.441 nan 8.280 nan 0.000 0.463 60 N N 1.040 119.740 118.700 0.001 0.000 2.470 60 N HA 0.243 4.982 4.740 -0.001 0.000 0.268 60 N C 0.524 176.009 175.510 -0.042 0.000 1.136 60 N CA 0.216 53.219 53.050 -0.079 0.000 0.961 60 N CB 1.460 39.901 38.487 -0.076 0.000 1.067 60 N HN 0.958 nan 8.380 nan 0.000 0.468 61 C N 1.265 120.463 119.300 -0.171 0.000 2.735 61 C HA 0.484 4.943 4.460 -0.001 0.000 0.271 61 C C 0.741 175.532 174.990 -0.331 0.000 1.281 61 C CA -0.443 58.356 59.018 -0.364 0.000 1.719 61 C CB -0.833 26.454 27.740 -0.753 0.000 2.024 61 C HN 0.568 nan 8.230 nan 0.000 0.566 62 I N 1.240 121.686 120.570 -0.207 0.000 2.607 62 I HA 0.504 4.673 4.170 -0.001 0.000 0.290 62 I C -0.979 175.047 176.117 -0.151 0.000 1.129 62 I CA -0.419 60.778 61.300 -0.172 0.000 1.042 62 I CB 1.609 39.538 38.000 -0.119 0.000 1.242 62 I HN 0.038 nan 8.210 nan 0.000 0.421 63 R N 6.008 126.403 120.500 -0.176 0.000 2.575 63 R HA 0.595 4.934 4.340 -0.001 0.000 0.293 63 R C -1.302 174.873 176.300 -0.208 0.000 0.983 63 R CA -0.876 55.131 56.100 -0.155 0.000 0.887 63 R CB 2.738 32.957 30.300 -0.135 0.000 1.184 63 R HN 0.431 nan 8.270 nan 0.000 0.445 64 I N 4.308 124.773 120.570 -0.175 0.000 2.339 64 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 64 I C 0.249 176.294 176.117 -0.120 0.000 0.994 64 I CA -0.841 60.327 61.300 -0.221 0.000 1.191 64 I CB 1.593 39.507 38.000 -0.145 0.000 1.343 64 I HN 0.245 nan 8.210 nan 0.000 0.458 65 V N 3.555 123.396 119.914 -0.121 0.000 2.380 65 V HA 0.896 5.016 4.120 -0.001 0.000 0.286 65 V C 0.570 176.660 176.094 -0.005 0.000 1.015 65 V CA 0.045 62.313 62.300 -0.052 0.000 0.834 65 V CB 0.548 32.336 31.823 -0.059 0.000 1.009 65 V HN 1.057 nan 8.190 nan 0.000 0.428 66 G N 5.243 114.066 108.800 0.038 0.000 2.591 66 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.298 66 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.298 66 G C 0.556 175.557 174.900 0.168 0.000 1.195 66 G CA 0.894 46.042 45.100 0.080 0.000 0.989 66 G HN 1.350 nan 8.290 nan 0.000 0.551 67 D N 0.694 121.197 120.400 0.172 0.000 2.340 67 D HA 0.164 4.803 4.640 -0.001 0.000 0.220 67 D C 0.851 177.401 176.300 0.417 0.000 1.039 67 D CA 1.182 55.360 54.000 0.297 0.000 0.866 67 D CB -0.235 40.663 40.800 0.164 0.000 0.913 67 D HN 0.413 nan 8.370 nan 0.000 0.523 68 T N 0.713 115.355 114.554 0.147 0.000 2.794 68 T HA 0.619 4.968 4.350 -0.001 0.000 0.280 68 T C -0.315 174.141 174.700 -0.406 0.000 0.987 68 T CA -0.619 61.461 62.100 -0.033 0.000 0.993 68 T CB 1.817 70.659 68.868 -0.043 0.000 0.939 68 T HN 0.225 nan 8.240 nan 0.000 0.449 69 A N 2.971 125.398 122.820 -0.655 0.000 2.304 69 A HA 0.756 5.076 4.320 -0.001 0.000 0.323 69 A C -0.517 176.794 177.584 -0.456 0.000 1.195 69 A CA -0.594 50.894 52.037 -0.915 0.000 0.826 69 A CB 0.698 18.715 19.000 -1.638 0.000 1.184 69 A HN 0.677 nan 8.150 nan 0.000 0.496 70 V N 2.526 122.229 119.914 -0.351 0.000 2.604 70 V HA 0.683 4.802 4.120 -0.001 0.000 0.305 70 V C -0.501 175.465 176.094 -0.213 0.000 1.043 70 V CA -0.569 61.595 62.300 -0.227 0.000 0.888 70 V CB 1.559 33.275 31.823 -0.179 0.000 0.995 70 V HN 0.844 nan 8.190 nan 0.000 0.429 71 V N 4.070 123.883 119.914 -0.168 0.000 2.760 71 V HA 0.963 5.083 4.120 -0.001 0.000 0.309 71 V C -0.527 175.474 176.094 -0.155 0.000 1.077 71 V CA 0.433 62.637 62.300 -0.159 0.000 0.910 71 V CB 2.344 34.124 31.823 -0.070 0.000 1.008 71 V HN 1.236 nan 8.190 nan 0.000 0.424 72 S N 4.072 119.606 115.700 -0.277 0.000 2.611 72 S HA 0.400 4.870 4.470 -0.001 0.000 0.268 72 S C -0.262 174.095 174.600 -0.405 0.000 1.156 72 S CA -0.158 57.872 58.200 -0.284 0.000 0.817 72 S CB 1.695 64.558 63.200 -0.561 0.000 1.122 72 S HN 1.071 nan 8.310 nan 0.000 0.466 73 N N 0.758 119.346 118.700 -0.187 0.000 2.313 73 N HA 0.338 5.078 4.740 -0.001 0.000 0.207 73 N C 0.462 175.434 175.510 -0.897 0.000 1.141 73 N CA 0.392 53.330 53.050 -0.187 0.000 0.830 73 N CB 0.436 38.971 38.487 0.081 0.000 1.008 73 N HN 1.017 nan 8.380 nan 0.000 0.481 74 G N -0.580 107.636 108.800 -0.973 0.000 2.554 74 G HA2 0.233 4.192 3.960 -0.001 0.000 0.306 74 G HA3 0.233 4.192 3.960 -0.001 0.000 0.306 74 G C 0.184 174.821 174.900 -0.438 0.000 1.320 74 G CA -0.052 44.514 45.100 -0.891 0.000 0.800 74 G HN 0.079 nan 8.290 nan 0.000 0.481 75 S N -0.197 115.468 115.700 -0.059 0.000 2.493 75 S HA -0.206 4.263 4.470 -0.001 0.000 0.243 75 S C 1.777 176.364 174.600 -0.022 0.000 0.991 75 S CA 2.041 60.250 58.200 0.016 0.000 0.957 75 S CB -0.721 62.523 63.200 0.074 0.000 0.756 75 S HN 0.881 nan 8.310 nan 0.000 0.521 76 H N 0.182 119.204 119.070 -0.079 0.000 2.561 76 H HA 0.086 4.642 4.556 -0.000 0.000 0.278 76 H C 1.504 176.786 175.328 -0.076 0.000 1.014 76 H CA 1.162 57.166 56.048 -0.074 0.000 1.211 76 H CB -1.487 28.224 29.762 -0.085 0.000 1.365 76 H HN 0.372 nan 8.280 nan 0.000 0.594 77 T N 1.471 115.796 114.554 -0.383 0.000 2.720 77 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 77 T C 1.457 176.071 174.700 -0.143 0.000 1.037 77 T CA 1.649 63.582 62.100 -0.278 0.000 1.144 77 T CB -0.097 68.610 68.868 -0.269 0.000 0.864 77 T HN 0.443 nan 8.240 nan 0.000 0.444 78 D N 0.745 121.084 120.400 -0.102 0.000 2.149 78 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 78 D C 2.313 178.586 176.300 -0.045 0.000 0.972 78 D CA 1.108 55.069 54.000 -0.064 0.000 0.835 78 D CB -0.434 40.340 40.800 -0.044 0.000 0.966 78 D HN 0.337 nan 8.370 nan 0.000 0.476 79 T N 1.455 115.993 114.554 -0.026 0.000 2.746 79 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 79 T C 2.265 176.951 174.700 -0.023 0.000 1.039 79 T CA 0.684 62.777 62.100 -0.012 0.000 1.142 79 T CB -0.111 68.767 68.868 0.017 0.000 0.866 79 T HN 0.164 nan 8.240 nan 0.000 0.444 80 I N 1.278 121.831 120.570 -0.029 0.000 2.193 80 I HA -0.111 4.059 4.170 -0.001 0.000 0.240 80 I C 3.008 179.091 176.117 -0.057 0.000 1.084 80 I CA 1.044 62.320 61.300 -0.041 0.000 1.365 80 I CB -0.581 37.394 38.000 -0.040 0.000 1.064 80 I HN 0.178 nan 8.210 nan 0.000 0.410 81 A N 0.714 123.491 122.820 -0.071 0.000 1.908 81 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 81 A C 1.928 179.478 177.584 -0.057 0.000 1.181 81 A CA 2.244 54.235 52.037 -0.077 0.000 0.627 81 A CB -0.673 18.272 19.000 -0.091 0.000 0.818 81 A HN 0.358 nan 8.150 nan 0.000 0.445 82 D N -0.194 120.177 120.400 -0.048 0.000 2.123 82 D HA -0.117 4.522 4.640 -0.001 0.000 0.196 82 D C 1.905 178.184 176.300 -0.035 0.000 0.992 82 D CA 1.128 55.106 54.000 -0.037 0.000 0.833 82 D CB -0.145 40.637 40.800 -0.031 0.000 0.954 82 D HN 0.230 nan 8.370 nan 0.000 0.455 83 K N 0.461 120.838 120.400 -0.038 0.000 2.097 83 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 83 K C 2.223 178.798 176.600 -0.041 0.000 1.050 83 K CA 0.245 56.509 56.287 -0.039 0.000 0.938 83 K CB -0.584 31.890 32.500 -0.043 0.000 0.718 83 K HN 0.122 nan 8.250 nan 0.000 0.442 84 V N 1.540 121.426 119.914 -0.045 0.000 2.358 84 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 84 V C 2.473 178.547 176.094 -0.032 0.000 1.047 84 V CA 1.869 64.144 62.300 -0.043 0.000 1.035 84 V CB -0.821 30.972 31.823 -0.050 0.000 0.658 84 V HN 0.254 nan 8.190 nan 0.000 0.452 85 A N -0.100 122.701 122.820 -0.033 0.000 1.940 85 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 85 A C 2.059 179.632 177.584 -0.019 0.000 1.176 85 A CA 1.713 53.736 52.037 -0.024 0.000 0.631 85 A CB -0.529 18.455 19.000 -0.026 0.000 0.814 85 A HN 0.539 nan 8.150 nan 0.000 0.446 86 L N -0.954 120.255 121.223 -0.022 0.000 2.591 86 L HA 0.262 4.601 4.340 -0.001 0.000 0.228 86 L C 0.991 177.850 176.870 -0.020 0.000 1.133 86 L CA 0.343 55.171 54.840 -0.019 0.000 0.880 86 L CB -0.697 41.350 42.059 -0.021 0.000 1.033 86 L HN 0.578 nan 8.230 nan 0.000 0.450 87 G N 1.523 110.310 108.800 -0.022 0.000 2.897 87 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.436 87 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.436 87 G C -0.875 174.007 174.900 -0.030 0.000 1.079 87 G CA -0.276 44.810 45.100 -0.022 0.000 1.090 87 G HN 0.151 nan 8.290 nan 0.000 0.480 88 M N 1.915 121.492 119.600 -0.038 0.000 2.346 88 M HA 0.326 4.806 4.480 -0.001 0.000 0.287 88 M C -0.075 176.186 176.300 -0.066 0.000 1.100 88 M CA -0.773 54.495 55.300 -0.053 0.000 0.950 88 M CB 1.114 33.680 32.600 -0.057 0.000 1.815 88 M HN 0.883 nan 8.290 nan 0.000 0.497 89 N N 3.878 122.530 118.700 -0.081 0.000 2.374 89 N HA 0.146 4.886 4.740 -0.001 0.000 0.241 89 N C 0.568 175.980 175.510 -0.163 0.000 1.262 89 N CA -0.440 52.547 53.050 -0.105 0.000 0.880 89 N CB 0.635 39.049 38.487 -0.120 0.000 1.105 89 N HN 0.756 nan 8.380 nan 0.000 0.438 90 L N -0.375 120.745 121.223 -0.171 0.000 1.990 90 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 90 L C 2.822 179.447 176.870 -0.409 0.000 1.072 90 L CA 1.590 56.310 54.840 -0.200 0.000 0.755 90 L CB -0.597 41.445 42.059 -0.028 0.000 0.889 90 L HN 0.712 nan 8.230 nan 0.000 0.432 91 R N 0.329 120.296 120.500 -0.889 0.000 2.094 91 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 91 R C 1.978 178.048 176.300 -0.382 0.000 1.137 91 R CA 2.304 57.858 56.100 -0.910 0.000 0.943 91 R CB -0.272 29.356 30.300 -1.120 0.000 0.850 91 R HN 0.378 nan 8.270 nan 0.000 0.433 92 D N -0.022 120.204 120.400 -0.289 0.000 2.117 92 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 92 D C 1.746 177.969 176.300 -0.128 0.000 0.987 92 D CA 1.426 55.325 54.000 -0.168 0.000 0.829 92 D CB -0.302 40.420 40.800 -0.130 0.000 0.961 92 D HN 0.391 nan 8.370 nan 0.000 0.460 93 A N 0.743 123.484 122.820 -0.131 0.000 1.908 93 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 93 A C 2.375 179.914 177.584 -0.074 0.000 1.181 93 A CA 0.999 52.981 52.037 -0.091 0.000 0.627 93 A CB -0.647 18.301 19.000 -0.086 0.000 0.818 93 A HN 0.199 nan 8.150 nan 0.000 0.445 94 I N -0.806 119.711 120.570 -0.088 0.000 2.233 94 I HA -0.122 4.048 4.170 -0.001 0.000 0.243 94 I C 2.756 178.842 176.117 -0.052 0.000 1.093 94 I CA 0.966 62.236 61.300 -0.050 0.000 1.380 94 I CB -0.714 37.265 38.000 -0.034 0.000 1.067 94 I HN 0.394 nan 8.210 nan 0.000 0.413 95 G N 1.308 110.062 108.800 -0.077 0.000 2.459 95 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 95 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 95 G C 1.650 176.516 174.900 -0.057 0.000 1.183 95 G CA 0.841 45.902 45.100 -0.065 0.000 0.776 95 G HN 0.258 nan 8.290 nan 0.000 0.552 96 L N 1.191 122.378 121.223 -0.060 0.000 2.046 96 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 96 L C 2.907 179.749 176.870 -0.046 0.000 1.077 96 L CA 2.499 57.309 54.840 -0.051 0.000 0.747 96 L CB -0.670 41.359 42.059 -0.050 0.000 0.896 96 L HN 0.191 nan 8.230 nan 0.000 0.432 97 S N -0.371 115.305 115.700 -0.040 0.000 2.355 97 S HA -0.121 4.348 4.470 -0.001 0.000 0.222 97 S C 1.938 176.504 174.600 -0.056 0.000 1.031 97 S CA 1.650 59.832 58.200 -0.030 0.000 0.993 97 S CB -0.483 62.718 63.200 0.002 0.000 0.859 97 S HN 0.463 nan 8.310 nan 0.000 0.453 98 L N 0.811 121.992 121.223 -0.069 0.000 2.056 98 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 98 L C 2.443 179.255 176.870 -0.096 0.000 1.078 98 L CA 0.724 55.495 54.840 -0.114 0.000 0.749 98 L CB -0.599 41.403 42.059 -0.095 0.000 0.901 98 L HN 0.277 nan 8.230 nan 0.000 0.433 99 L N 0.351 121.534 121.223 -0.067 0.000 2.042 99 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 99 L C 2.544 179.376 176.870 -0.065 0.000 1.076 99 L CA 2.146 56.952 54.840 -0.056 0.000 0.749 99 L CB -0.659 41.373 42.059 -0.045 0.000 0.893 99 L HN 0.142 nan 8.230 nan 0.000 0.432 100 A N -0.901 121.880 122.820 -0.064 0.000 1.855 100 A HA -0.100 4.219 4.320 -0.001 0.000 0.213 100 A C 2.166 179.701 177.584 -0.082 0.000 1.195 100 A CA 1.730 53.729 52.037 -0.063 0.000 0.610 100 A CB -0.461 18.511 19.000 -0.048 0.000 0.837 100 A HN 0.449 nan 8.150 nan 0.000 0.444 101 M N -1.172 118.373 119.600 -0.092 0.000 2.086 101 M HA -0.024 4.455 4.480 -0.001 0.000 0.261 101 M C 0.622 176.822 176.300 -0.167 0.000 1.067 101 M CA 1.325 56.557 55.300 -0.113 0.000 1.116 101 M CB -1.460 31.060 32.600 -0.133 0.000 1.348 101 M HN 0.514 nan 8.290 nan 0.000 0.407 102 D N -1.102 119.189 120.400 -0.183 0.000 9.948 102 D HA -0.183 4.456 4.640 -0.001 0.000 0.354 102 D C -0.587 175.569 176.300 -0.240 0.000 2.964 102 D CA 0.725 54.598 54.000 -0.213 0.000 2.324 102 D CB -0.467 40.150 40.800 -0.305 0.000 1.175 102 D HN 0.335 nan 8.370 nan 0.000 1.063 103 Y N 0.015 120.232 120.300 -0.139 0.000 2.426 103 Y HA 0.424 4.973 4.550 -0.002 0.000 0.344 103 Y C 1.014 176.799 175.900 -0.193 0.000 1.256 103 Y CA -0.453 57.545 58.100 -0.171 0.000 1.451 103 Y CB 0.168 38.555 38.460 -0.123 0.000 1.342 103 Y HN 0.155 nan 8.280 nan 0.000 0.600 104 E N 2.021 122.140 120.200 -0.134 0.000 2.373 104 E HA 0.067 4.417 4.350 -0.001 0.000 0.267 104 E C -0.434 176.119 176.600 -0.078 0.000 1.032 104 E CA -0.622 55.520 56.400 -0.430 0.000 0.889 104 E CB 0.524 29.598 29.700 -1.043 0.000 0.984 104 E HN 0.433 nan 8.360 nan 0.000 0.425 105 K N 3.571 123.990 120.400 0.032 0.000 3.006 105 K HA 0.078 4.397 4.320 -0.001 0.000 0.262 105 K C -0.577 176.172 176.600 0.250 0.000 1.289 105 K CA -0.042 56.355 56.287 0.185 0.000 1.245 105 K CB -0.786 31.805 32.500 0.151 0.000 1.614 105 K HN 0.486 nan 8.250 nan 0.000 0.322 106 D N -1.715 118.802 120.400 0.195 0.000 2.569 106 D HA 0.119 4.758 4.640 -0.001 0.000 0.266 106 D C 0.657 177.048 176.300 0.151 0.000 1.164 106 D CA -0.699 53.427 54.000 0.209 0.000 1.071 106 D CB 0.533 41.459 40.800 0.211 0.000 1.183 106 D HN -0.054 nan 8.370 nan 0.000 0.613 107 E N -0.905 119.376 120.200 0.135 0.000 2.472 107 E HA -0.005 4.344 4.350 -0.001 0.000 0.200 107 E C 1.031 177.671 176.600 0.066 0.000 1.046 107 E CA 0.520 56.975 56.400 0.092 0.000 0.871 107 E CB -0.024 29.724 29.700 0.080 0.000 0.806 107 E HN 0.399 nan 8.360 nan 0.000 0.533 108 L N 0.029 121.302 121.223 0.083 0.000 2.858 108 L HA 0.145 4.484 4.340 -0.001 0.000 0.251 108 L C -0.128 176.775 176.870 0.054 0.000 1.149 108 L CA -0.281 54.597 54.840 0.063 0.000 0.955 108 L CB 0.192 42.304 42.059 0.088 0.000 1.289 108 L HN -0.046 nan 8.230 nan 0.000 0.542 109 N N 0.580 119.315 118.700 0.059 0.000 2.727 109 N HA -0.146 4.594 4.740 -0.001 0.000 0.249 109 N C 0.076 175.595 175.510 0.014 0.000 1.048 109 N CA 1.013 54.070 53.050 0.011 0.000 0.714 109 N CB -1.769 36.521 38.487 -0.328 0.000 0.959 109 N HN 0.203 nan 8.380 nan 0.000 0.544 110 T N 1.710 116.304 114.554 0.067 0.000 2.800 110 T HA 0.083 4.432 4.350 -0.001 0.000 0.283 110 T C -1.941 172.714 174.700 -0.076 0.000 0.999 110 T CA -0.144 61.967 62.100 0.020 0.000 1.176 110 T CB 0.565 69.428 68.868 -0.009 0.000 0.973 110 T HN 0.125 nan 8.240 nan 0.000 0.519 111 P HA 0.222 nan 4.420 nan 0.000 0.272 111 P C -0.059 177.143 177.300 -0.163 0.000 1.230 111 P CA -0.357 62.679 63.100 -0.107 0.000 0.788 111 P CB 0.598 32.223 31.700 -0.125 0.000 0.949 112 R N 1.895 122.286 120.500 -0.182 0.000 2.338 112 R HA 0.558 4.897 4.340 -0.001 0.000 0.317 112 R C -0.027 176.182 176.300 -0.151 0.000 0.968 112 R CA -0.638 55.288 56.100 -0.289 0.000 0.849 112 R CB 0.571 30.474 30.300 -0.661 0.000 1.128 112 R HN 0.521 nan 8.270 nan 0.000 0.448 113 I N -0.840 119.742 120.570 0.020 0.000 2.797 113 I HA 0.961 5.130 4.170 -0.001 0.000 0.307 113 I C -0.605 175.612 176.117 0.167 0.000 1.033 113 I CA -1.027 60.305 61.300 0.054 0.000 1.071 113 I CB 2.399 40.410 38.000 0.019 0.000 1.255 113 I HN 0.629 nan 8.210 nan 0.000 0.445 114 A N 2.549 125.426 122.820 0.094 0.000 2.586 114 A HA 0.945 5.265 4.320 -0.001 0.000 0.291 114 A C -1.552 176.053 177.584 0.036 0.000 1.062 114 A CA -0.160 51.919 52.037 0.069 0.000 0.666 114 A CB 1.280 20.344 19.000 0.106 0.000 1.281 114 A HN 1.716 nan 8.150 nan 0.000 0.421 115 A N -0.630 122.193 122.820 0.005 0.000 2.612 115 A HA 1.053 5.373 4.320 -0.001 0.000 0.293 115 A C -0.609 176.952 177.584 -0.040 0.000 1.075 115 A CA 0.073 52.109 52.037 -0.002 0.000 0.680 115 A CB 1.097 20.085 19.000 -0.019 0.000 1.279 115 A HN 2.685 nan 8.150 nan 0.000 0.411 116 A N 0.584 123.392 122.820 -0.020 0.000 2.520 116 A HA 0.827 5.147 4.320 -0.001 0.000 0.298 116 A C -1.207 176.362 177.584 -0.026 0.000 1.051 116 A CA -0.224 51.779 52.037 -0.055 0.000 0.690 116 A CB 1.075 20.054 19.000 -0.034 0.000 1.281 116 A HN 1.960 nan 8.150 nan 0.000 0.402 117 I N 2.064 122.592 120.570 -0.071 0.000 2.722 117 I HA 0.581 4.750 4.170 -0.001 0.000 0.295 117 I C -1.273 174.898 176.117 0.091 0.000 1.161 117 I CA -0.576 60.725 61.300 0.001 0.000 1.032 117 I CB 2.219 40.200 38.000 -0.031 0.000 1.244 117 I HN 1.017 nan 8.210 nan 0.000 0.421 118 N N 3.899 122.677 118.700 0.130 0.000 3.343 118 N HA 0.472 5.211 4.740 -0.001 0.000 0.330 118 N C 0.679 176.267 175.510 0.131 0.000 1.560 118 N CA -0.113 53.047 53.050 0.183 0.000 0.752 118 N CB 0.316 38.873 38.487 0.117 0.000 1.863 118 N HN 0.472 nan 8.380 nan 0.000 0.636 119 G N -0.950 107.906 108.800 0.093 0.000 2.442 119 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 119 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 119 G C 0.958 175.869 174.900 0.017 0.000 1.141 119 G CA 1.689 46.809 45.100 0.032 0.000 0.763 119 G HN 0.730 nan 8.290 nan 0.000 0.554 120 S N -0.686 115.032 115.700 0.030 0.000 2.514 120 S HA 0.270 4.739 4.470 -0.001 0.000 0.223 120 S C 0.560 175.171 174.600 0.017 0.000 1.046 120 S CA 0.248 58.460 58.200 0.020 0.000 0.914 120 S CB 0.372 63.588 63.200 0.026 0.000 0.807 120 S HN 0.675 nan 8.310 nan 0.000 0.497 121 E N 0.119 120.343 120.200 0.039 0.000 2.446 121 E HA 0.822 5.171 4.350 -0.001 0.000 0.276 121 E C -1.401 175.217 176.600 0.029 0.000 0.969 121 E CA -1.579 54.835 56.400 0.024 0.000 0.800 121 E CB 1.743 31.507 29.700 0.107 0.000 1.341 121 E HN 0.238 nan 8.360 nan 0.000 0.460 122 A N 0.815 123.592 122.820 -0.073 0.000 2.520 122 A HA 0.723 5.043 4.320 -0.001 0.000 0.298 122 A C -1.885 175.567 177.584 -0.220 0.000 1.051 122 A CA -0.646 51.359 52.037 -0.053 0.000 0.690 122 A CB 0.927 19.858 19.000 -0.115 0.000 1.281 122 A HN 0.436 nan 8.150 nan 0.000 0.402 123 F N 0.530 120.447 119.950 -0.055 0.000 2.588 123 F HA 0.764 5.289 4.527 -0.003 0.000 0.314 123 F C -0.131 175.639 175.800 -0.051 0.000 1.069 123 F CA -0.651 57.321 58.000 -0.046 0.000 0.931 123 F CB 2.283 41.260 39.000 -0.039 0.000 1.260 123 F HN 0.596 nan 8.300 nan 0.000 0.465 124 I N 0.855 121.504 120.570 0.131 0.000 2.730 124 I HA 0.879 5.048 4.170 -0.001 0.000 0.298 124 I C -0.832 175.328 176.117 0.072 0.000 1.089 124 I CA -0.225 61.112 61.300 0.062 0.000 1.041 124 I CB 2.005 40.007 38.000 0.004 0.000 1.235 124 I HN 0.663 nan 8.210 nan 0.000 0.423 125 G N 6.551 115.378 108.800 0.045 0.000 2.684 125 G HA2 0.688 4.647 3.960 -0.001 0.000 0.290 125 G HA3 0.688 4.647 3.960 -0.001 0.000 0.290 125 G C -2.169 172.731 174.900 0.001 0.000 1.425 125 G CA -0.545 44.571 45.100 0.026 0.000 0.822 125 G HN 0.740 nan 8.290 nan 0.000 0.482 126 I N -0.514 120.045 120.570 -0.019 0.000 2.908 126 I HA 0.702 4.871 4.170 -0.001 0.000 0.300 126 I C -1.727 174.362 176.117 -0.046 0.000 1.385 126 I CA -1.110 60.166 61.300 -0.042 0.000 1.004 126 I CB 2.281 40.252 38.000 -0.049 0.000 1.309 126 I HN 0.607 nan 8.210 nan 0.000 0.449 127 V N 6.130 126.008 119.914 -0.061 0.000 2.686 127 V HA 0.816 4.936 4.120 -0.001 0.000 0.306 127 V C -0.513 175.580 176.094 -0.002 0.000 1.065 127 V CA 0.445 62.725 62.300 -0.034 0.000 0.894 127 V CB 2.064 33.854 31.823 -0.055 0.000 1.004 127 V HN 0.969 nan 8.190 nan 0.000 0.424 128 T N 3.102 117.667 114.554 0.019 0.000 2.804 128 T HA 0.699 5.048 4.350 -0.001 0.000 0.290 128 T C 1.028 175.694 174.700 -0.056 0.000 1.099 128 T CA -0.034 62.051 62.100 -0.026 0.000 1.011 128 T CB 1.610 70.425 68.868 -0.089 0.000 1.291 128 T HN 1.265 nan 8.240 nan 0.000 0.523 129 A N -0.044 122.530 122.820 -0.410 0.000 2.125 129 A HA 0.044 4.364 4.320 -0.001 0.000 0.219 129 A C 1.504 179.002 177.584 -0.142 0.000 1.156 129 A CA 1.492 53.243 52.037 -0.477 0.000 0.671 129 A CB -0.835 17.735 19.000 -0.717 0.000 0.794 129 A HN 0.804 nan 8.150 nan 0.000 0.459 130 D N -1.454 118.882 120.400 -0.106 0.000 2.369 130 D HA 0.370 5.010 4.640 -0.001 0.000 0.211 130 D C 0.926 177.211 176.300 -0.026 0.000 1.077 130 D CA 1.236 55.203 54.000 -0.055 0.000 0.842 130 D CB 0.753 41.519 40.800 -0.057 0.000 0.947 130 D HN 0.498 nan 8.370 nan 0.000 0.509 131 G N 0.081 108.873 108.800 -0.013 0.000 2.333 131 G HA2 0.346 4.305 3.960 -0.001 0.000 0.288 131 G HA3 0.346 4.305 3.960 -0.001 0.000 0.288 131 G C -2.345 172.554 174.900 -0.001 0.000 1.286 131 G CA -0.857 44.242 45.100 -0.003 0.000 0.865 131 G HN 0.072 nan 8.290 nan 0.000 0.506 132 L N 0.033 121.253 121.223 -0.006 0.000 2.431 132 L HA 0.954 5.293 4.340 -0.001 0.000 0.266 132 L C -0.693 176.171 176.870 -0.011 0.000 0.978 132 L CA -0.662 54.171 54.840 -0.011 0.000 0.822 132 L CB 2.028 44.080 42.059 -0.012 0.000 1.310 132 L HN 0.921 nan 8.230 nan 0.000 0.409 133 M N 5.614 125.207 119.600 -0.012 0.000 2.322 133 M HA 0.636 5.116 4.480 -0.001 0.000 0.286 133 M C -2.217 174.089 176.300 0.010 0.000 1.111 133 M CA -0.484 54.815 55.300 -0.002 0.000 0.941 133 M CB 2.059 34.653 32.600 -0.009 0.000 1.671 133 M HN 0.441 nan 8.290 nan 0.000 0.470 134 V N 3.659 123.592 119.914 0.033 0.000 2.623 134 V HA 0.701 4.820 4.120 -0.001 0.000 0.304 134 V C -0.663 175.515 176.094 0.140 0.000 1.054 134 V CA -0.471 61.874 62.300 0.075 0.000 0.882 134 V CB 2.054 33.903 31.823 0.044 0.000 1.002 134 V HN 0.963 nan 8.190 nan 0.000 0.424 135 S N 3.933 119.740 115.700 0.178 0.000 2.564 135 S HA 0.695 5.164 4.470 -0.001 0.000 0.274 135 S C -0.696 173.910 174.600 0.010 0.000 1.124 135 S CA -1.000 57.288 58.200 0.148 0.000 0.869 135 S CB 2.080 65.299 63.200 0.033 0.000 1.105 135 S HN 0.764 nan 8.310 nan 0.000 0.472 136 R N 1.273 121.618 120.500 -0.259 0.000 2.522 136 R HA 0.346 4.685 4.340 -0.001 0.000 0.284 136 R C -0.806 175.230 176.300 -0.439 0.000 1.032 136 R CA -0.261 55.324 56.100 -0.858 0.000 1.049 136 R CB 0.139 30.049 30.300 -0.650 0.000 0.956 136 R HN 0.611 nan 8.270 nan 0.000 0.422 137 V N 8.119 127.767 119.914 -0.444 0.000 2.488 137 V HA 0.171 4.290 4.120 -0.001 0.000 0.277 137 V C -1.622 174.354 176.094 -0.197 0.000 1.046 137 V CA -1.377 60.782 62.300 -0.235 0.000 0.986 137 V CB 0.985 32.691 31.823 -0.195 0.000 0.989 137 V HN 0.857 nan 8.190 nan 0.000 0.475 138 P HA 0.096 nan 4.420 nan 0.000 0.267 138 P C 0.437 177.696 177.300 -0.069 0.000 1.205 138 P CA -0.058 62.990 63.100 -0.087 0.000 0.765 138 P CB 1.076 32.747 31.700 -0.047 0.000 0.828 139 E N 2.709 122.870 120.200 -0.065 0.000 2.204 139 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 139 E C 1.623 178.215 176.600 -0.013 0.000 0.990 139 E CA 1.142 57.515 56.400 -0.045 0.000 0.821 139 E CB -0.073 29.603 29.700 -0.041 0.000 0.750 139 E HN 0.685 nan 8.360 nan 0.000 0.477 140 E N 0.330 120.527 120.200 -0.006 0.000 2.333 140 E HA -0.081 4.268 4.350 -0.001 0.000 0.198 140 E C 0.666 177.290 176.600 0.040 0.000 1.007 140 E CA 0.813 57.223 56.400 0.016 0.000 0.845 140 E CB 0.016 29.723 29.700 0.012 0.000 0.766 140 E HN -0.058 nan 8.360 nan 0.000 0.507 141 T N 0.336 114.915 114.554 0.041 0.000 3.087 141 T HA 0.285 4.635 4.350 -0.001 0.000 0.351 141 T C -3.015 171.741 174.700 0.092 0.000 1.520 141 T CA -1.683 60.468 62.100 0.085 0.000 1.111 141 T CB 1.879 70.804 68.868 0.095 0.000 1.353 141 T HN -0.219 nan 8.240 nan 0.000 0.481 142 P HA 0.464 nan 4.420 nan 0.000 0.272 142 P C -0.766 176.667 177.300 0.221 0.000 1.223 142 P CA -0.400 62.805 63.100 0.176 0.000 0.784 142 P CB 0.696 32.646 31.700 0.416 0.000 0.923 143 V N -0.274 119.744 119.914 0.173 0.000 3.141 143 V HA 0.858 4.977 4.120 -0.001 0.000 0.312 143 V C -1.246 175.038 176.094 0.316 0.000 1.157 143 V CA -1.090 61.338 62.300 0.213 0.000 1.041 143 V CB 1.799 33.656 31.823 0.057 0.000 1.071 143 V HN 0.657 nan 8.190 nan 0.000 0.441 144 Y N 0.323 120.728 120.300 0.176 0.000 2.625 144 Y HA 0.905 5.455 4.550 0.001 0.000 0.338 144 Y C -1.237 174.725 175.900 0.104 0.000 1.123 144 Y CA -1.312 56.903 58.100 0.191 0.000 1.046 144 Y CB 1.991 40.700 38.460 0.416 0.000 1.299 144 Y HN 0.935 nan 8.280 nan 0.000 0.464 145 I N 2.005 122.627 120.570 0.087 0.000 3.004 145 I HA 0.687 4.856 4.170 -0.001 0.000 0.305 145 I C -1.287 174.834 176.117 0.007 0.000 1.312 145 I CA -0.599 60.655 61.300 -0.077 0.000 0.992 145 I CB 2.445 40.402 38.000 -0.071 0.000 1.282 145 I HN 1.037 nan 8.210 nan 0.000 0.449 146 S N 1.216 116.864 115.700 -0.087 0.000 2.697 146 S HA 0.417 4.887 4.470 -0.001 0.000 0.289 146 S C 0.410 174.878 174.600 -0.221 0.000 1.149 146 S CA 0.176 58.291 58.200 -0.142 0.000 0.850 146 S CB 1.537 64.627 63.200 -0.183 0.000 1.151 146 S HN 0.765 nan 8.310 nan 0.000 0.491 147 T N -2.103 112.225 114.554 -0.377 0.000 3.043 147 T HA 0.217 4.566 4.350 -0.001 0.000 0.263 147 T C -0.067 174.255 174.700 -0.630 0.000 1.094 147 T CA 0.518 62.274 62.100 -0.572 0.000 1.127 147 T CB -0.738 67.626 68.868 -0.840 0.000 0.905 147 T HN 0.654 nan 8.240 nan 0.000 0.490 148 Y N 0.800 121.013 120.300 -0.146 0.000 2.462 148 Y HA 0.535 5.084 4.550 -0.001 0.000 0.346 148 Y C 0.721 176.543 175.900 -0.130 0.000 0.976 148 Y CA -1.364 56.660 58.100 -0.127 0.000 1.044 148 Y CB 1.666 40.045 38.460 -0.136 0.000 1.230 148 Y HN -0.139 nan 8.280 nan 0.000 0.455 149 E N -0.223 120.026 120.200 0.081 0.000 4.027 149 E HA -0.332 4.017 4.350 -0.001 0.000 0.194 149 E C 0.522 177.101 176.600 -0.034 0.000 1.213 149 E CA 1.483 57.894 56.400 0.019 0.000 2.285 149 E CB -0.892 28.818 29.700 0.017 0.000 1.825 149 E HN 0.676 nan 8.360 nan 0.000 0.363 150 Q N 2.618 122.366 119.800 -0.086 0.000 3.159 150 Q HA 0.159 4.499 4.340 -0.001 0.000 0.280 150 Q C 0.107 176.023 176.000 -0.139 0.000 1.403 150 Q CA 0.970 56.694 55.803 -0.131 0.000 0.957 150 Q CB -0.692 27.933 28.738 -0.187 0.000 1.729 150 Q HN 0.420 nan 8.270 nan 0.000 0.551 151 T N -0.821 113.673 114.554 -0.100 0.000 3.330 151 T HA 0.222 4.572 4.350 -0.001 0.000 0.249 151 T C -0.120 174.526 174.700 -0.090 0.000 0.980 151 T CA -0.221 61.822 62.100 -0.095 0.000 0.920 151 T CB -0.530 68.296 68.868 -0.070 0.000 1.065 151 T HN 0.564 nan 8.240 nan 0.000 0.588 152 E N -0.933 119.199 120.200 -0.114 0.000 2.375 152 E HA 0.503 4.853 4.350 -0.001 0.000 0.280 152 E C -3.452 173.057 176.600 -0.150 0.000 0.972 152 E CA -2.831 53.507 56.400 -0.102 0.000 0.782 152 E CB 0.715 30.367 29.700 -0.079 0.000 1.229 152 E HN -0.057 nan 8.360 nan 0.000 0.439 153 P HA 0.138 nan 4.420 nan 0.000 0.265 153 P C -1.182 175.999 177.300 -0.198 0.000 1.187 153 P CA 0.258 63.266 63.100 -0.154 0.000 0.766 153 P CB 0.660 32.310 31.700 -0.085 0.000 0.820 154 A N 2.817 125.444 122.820 -0.322 0.000 2.359 154 A HA 0.692 5.011 4.320 -0.001 0.000 0.303 154 A C -0.256 177.298 177.584 -0.049 0.000 1.066 154 A CA -0.691 51.180 52.037 -0.276 0.000 0.730 154 A CB 1.224 19.899 19.000 -0.542 0.000 1.211 154 A HN 0.541 nan 8.150 nan 0.000 0.439 155 A N 1.429 124.295 122.820 0.077 0.000 2.483 155 A HA 0.606 4.925 4.320 -0.001 0.000 0.238 155 A C 0.512 178.296 177.584 0.333 0.000 1.070 155 A CA 0.872 53.018 52.037 0.182 0.000 0.770 155 A CB 0.146 19.221 19.000 0.125 0.000 1.008 155 A HN 1.792 nan 8.150 nan 0.000 0.497 156 T N 0.718 115.509 114.554 0.394 0.000 3.041 156 T HA 0.323 4.672 4.350 -0.001 0.000 0.321 156 T C -1.035 173.919 174.700 0.423 0.000 1.184 156 T CA -0.524 61.850 62.100 0.456 0.000 1.050 156 T CB 1.132 70.406 68.868 0.677 0.000 1.159 156 T HN 0.708 nan 8.240 nan 0.000 0.469 157 E N 3.863 124.264 120.200 0.335 0.000 1.932 157 E HA 0.240 4.590 4.350 -0.001 0.000 0.275 157 E C -1.095 175.680 176.600 0.292 0.000 1.159 157 E CA -0.368 56.188 56.400 0.260 0.000 0.905 157 E CB 0.137 29.930 29.700 0.156 0.000 1.059 157 E HN 0.482 nan 8.360 nan 0.000 0.400 158 F N 5.654 125.718 119.950 0.189 0.000 2.334 158 F HA 0.157 4.683 4.527 -0.001 0.000 0.365 158 F C 0.116 175.713 175.800 -0.339 0.000 1.124 158 F CA -0.757 57.253 58.000 0.018 0.000 1.166 158 F CB 0.262 39.416 39.000 0.257 0.000 1.355 158 F HN 0.201 nan 8.300 nan 0.000 0.532 159 K N 4.685 124.597 120.400 -0.813 0.000 2.227 159 K HA 0.846 5.165 4.320 -0.001 0.000 0.280 159 K C -1.166 175.041 176.600 -0.655 0.000 1.041 159 K CA -0.626 55.326 56.287 -0.559 0.000 0.905 159 K CB 1.548 33.762 32.500 -0.476 0.000 1.068 159 K HN 0.541 nan 8.250 nan 0.000 0.470 160 A N 1.890 124.527 122.820 -0.306 0.000 2.585 160 A HA 0.536 4.855 4.320 -0.001 0.000 0.299 160 A C -0.174 177.257 177.584 -0.255 0.000 1.047 160 A CA -0.530 51.347 52.037 -0.266 0.000 0.723 160 A CB 1.290 20.185 19.000 -0.174 0.000 1.275 160 A HN 0.792 nan 8.150 nan 0.000 0.408 161 G N 0.146 108.677 108.800 -0.448 0.000 3.441 161 G HA2 0.540 4.500 3.960 -0.001 0.000 0.263 161 G HA3 0.540 4.500 3.960 -0.001 0.000 0.263 161 G C 0.227 174.450 174.900 -1.130 0.000 1.014 161 G CA 0.888 45.598 45.100 -0.650 0.000 0.833 161 G HN 1.957 nan 8.290 nan 0.000 0.514 162 S N -1.236 113.803 115.700 -1.103 0.000 2.587 162 S HA 0.565 5.035 4.470 -0.001 0.000 0.269 162 S C -2.490 171.932 174.600 -0.297 0.000 1.154 162 S CA -0.828 56.931 58.200 -0.734 0.000 0.824 162 S CB 2.252 65.261 63.200 -0.318 0.000 1.118 162 S HN -0.136 nan 8.310 nan 0.000 0.462 163 P HA -0.085 nan 4.420 nan 0.000 0.217 163 P C 0.878 178.245 177.300 0.110 0.000 1.150 163 P CA 1.483 64.703 63.100 0.199 0.000 0.832 163 P CB 0.022 31.858 31.700 0.226 0.000 0.787 164 E N 0.665 120.888 120.200 0.038 0.000 2.051 164 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 164 E C 2.179 178.790 176.600 0.018 0.000 0.991 164 E CA 1.372 57.788 56.400 0.027 0.000 0.799 164 E CB -0.782 28.918 29.700 -0.000 0.000 0.748 164 E HN 0.429 nan 8.360 nan 0.000 0.449 165 E N 0.181 120.361 120.200 -0.034 0.000 2.077 165 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 165 E C 2.051 178.661 176.600 0.016 0.000 0.989 165 E CA 0.946 57.318 56.400 -0.048 0.000 0.800 165 E CB -0.183 29.433 29.700 -0.142 0.000 0.746 165 E HN 0.275 nan 8.360 nan 0.000 0.452 166 A N 1.526 124.395 122.820 0.081 0.000 1.883 166 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 166 A C 2.404 180.172 177.584 0.306 0.000 1.186 166 A CA 1.894 54.108 52.037 0.296 0.000 0.624 166 A CB -0.783 18.437 19.000 0.367 0.000 0.822 166 A HN 0.308 nan 8.150 nan 0.000 0.444 167 A N -0.426 122.513 122.820 0.199 0.000 1.902 167 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 167 A C 1.983 179.623 177.584 0.095 0.000 1.181 167 A CA 2.182 54.310 52.037 0.152 0.000 0.623 167 A CB -0.502 18.570 19.000 0.120 0.000 0.818 167 A HN 0.557 nan 8.150 nan 0.000 0.443 168 E N -0.864 119.380 120.200 0.074 0.000 2.110 168 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 168 E C 1.593 178.210 176.600 0.028 0.000 0.988 168 E CA 1.329 57.754 56.400 0.041 0.000 0.804 168 E CB -0.473 29.247 29.700 0.033 0.000 0.745 168 E HN 0.528 nan 8.360 nan 0.000 0.458 169 F N 0.420 120.277 119.950 -0.155 0.000 2.146 169 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 169 F C 2.131 177.748 175.800 -0.304 0.000 1.096 169 F CA 1.329 59.154 58.000 -0.292 0.000 1.275 169 F CB -0.251 38.367 39.000 -0.637 0.000 1.008 169 F HN 0.126 nan 8.300 nan 0.000 0.480 170 I N -0.578 119.829 120.570 -0.273 0.000 2.830 170 I HA -0.175 3.994 4.170 -0.001 0.000 0.263 170 I C 1.800 177.747 176.117 -0.283 0.000 1.230 170 I CA 0.638 61.586 61.300 -0.586 0.000 1.480 170 I CB -0.024 37.809 38.000 -0.278 0.000 1.095 170 I HN 0.243 nan 8.210 nan 0.000 0.455 171 L N 0.390 121.532 121.223 -0.134 0.000 2.168 171 L HA 0.012 4.351 4.340 -0.001 0.000 0.203 171 L C 1.805 178.650 176.870 -0.042 0.000 1.078 171 L CA 1.736 56.549 54.840 -0.045 0.000 0.780 171 L CB -0.194 41.859 42.059 -0.011 0.000 0.939 171 L HN 0.020 nan 8.230 nan 0.000 0.451 172 K N -1.649 118.693 120.400 -0.097 0.000 2.567 172 K HA 0.313 4.632 4.320 -0.001 0.000 0.218 172 K C 0.848 177.335 176.600 -0.188 0.000 1.440 172 K CA 0.337 56.564 56.287 -0.100 0.000 0.995 172 K CB 0.611 33.077 32.500 -0.058 0.000 1.186 172 K HN 0.252 nan 8.250 nan 0.000 0.593 173 G N 0.923 109.510 108.800 -0.354 0.000 2.634 173 G HA2 0.372 4.331 3.960 -0.001 0.000 0.255 173 G HA3 0.372 4.331 3.960 -0.001 0.000 0.255 173 G C 0.789 175.236 174.900 -0.755 0.000 1.205 173 G CA 0.123 44.872 45.100 -0.586 0.000 0.884 173 G HN 0.201 nan 8.290 nan 0.000 0.549 174 G N 0.619 109.146 108.800 -0.455 0.000 2.606 174 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.497 174 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.497 174 G C 1.406 176.069 174.900 -0.395 0.000 1.309 174 G CA 1.277 46.228 45.100 -0.249 0.000 0.936 174 G HN 1.042 nan 8.290 nan 0.000 0.550 175 E N 0.334 120.237 120.200 -0.495 0.000 2.209 175 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 175 E C 2.325 178.245 176.600 -1.135 0.000 0.993 175 E CA 2.045 58.017 56.400 -0.715 0.000 0.819 175 E CB -0.458 28.856 29.700 -0.643 0.000 0.745 175 E HN 0.619 nan 8.360 nan 0.000 0.477 176 F N 1.751 121.334 119.950 -0.611 0.000 2.451 176 F HA 0.095 4.621 4.527 -0.001 0.000 0.299 176 F C 2.661 178.193 175.800 -0.448 0.000 1.101 176 F CA 0.698 58.422 58.000 -0.461 0.000 1.436 176 F CB -0.383 38.454 39.000 -0.272 0.000 1.074 176 F HN 0.091 nan 8.300 nan 0.000 0.553 177 A N 0.286 122.906 122.820 -0.333 0.000 1.972 177 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 177 A C 2.365 179.802 177.584 -0.245 0.000 1.169 177 A CA 1.481 53.383 52.037 -0.224 0.000 0.635 177 A CB -0.975 17.905 19.000 -0.201 0.000 0.810 177 A HN 0.298 nan 8.150 nan 0.000 0.446 178 A N -1.070 121.478 122.820 -0.453 0.000 2.119 178 A HA 0.323 4.643 4.320 -0.001 0.000 0.216 178 A C 0.241 177.694 177.584 -0.219 0.000 1.152 178 A CA 0.013 51.828 52.037 -0.370 0.000 0.708 178 A CB -0.385 18.346 19.000 -0.449 0.000 0.805 178 A HN 0.316 nan 8.150 nan 0.000 0.460 179 F N 1.924 121.884 119.950 0.018 0.000 2.445 179 F HA 0.327 4.853 4.527 -0.001 0.000 0.359 179 F C 1.392 177.272 175.800 0.133 0.000 1.101 179 F CA -0.641 57.407 58.000 0.079 0.000 1.177 179 F CB -0.012 39.032 39.000 0.074 0.000 1.110 179 F HN 0.090 nan 8.300 nan 0.000 0.522 180 T N -0.569 114.230 114.554 0.408 0.000 2.860 180 T HA 0.223 4.572 4.350 -0.001 0.000 0.299 180 T C -0.206 174.830 174.700 0.560 0.000 1.045 180 T CA -0.327 62.013 62.100 0.400 0.000 1.071 180 T CB 0.120 69.260 68.868 0.454 0.000 0.985 180 T HN 0.735 nan 8.240 nan 0.000 0.537 181 H N -1.619 117.577 119.070 0.210 0.000 2.819 181 H HA -0.066 4.490 4.556 -0.001 0.000 0.315 181 H C -2.757 172.685 175.328 0.191 0.000 1.242 181 H CA 0.457 56.619 56.048 0.191 0.000 1.157 181 H CB -2.395 27.502 29.762 0.224 0.000 1.451 181 H HN 0.569 nan 8.280 nan 0.000 0.430 182 P HA 0.088 nan 4.420 nan 0.000 0.271 182 P C 0.489 177.862 177.300 0.122 0.000 1.218 182 P CA -0.116 63.072 63.100 0.147 0.000 0.780 182 P CB 1.562 33.318 31.700 0.093 0.000 0.901 183 V N 0.295 120.275 119.914 0.110 0.000 3.102 183 V HA 0.244 4.363 4.120 -0.001 0.000 0.225 183 V C 0.657 176.791 176.094 0.067 0.000 1.301 183 V CA 0.973 63.329 62.300 0.093 0.000 1.308 183 V CB 0.690 32.584 31.823 0.118 0.000 1.129 183 V HN 0.649 nan 8.190 nan 0.000 0.502 184 T N -0.948 113.647 114.554 0.069 0.000 2.786 184 T HA 0.761 5.110 4.350 -0.001 0.000 0.316 184 T C -1.941 172.798 174.700 0.065 0.000 1.503 184 T CA 0.337 62.474 62.100 0.061 0.000 1.019 184 T CB 1.802 70.706 68.868 0.061 0.000 1.415 184 T HN 0.661 nan 8.240 nan 0.000 0.496 185 A N 1.080 123.943 122.820 0.072 0.000 2.594 185 A HA 1.047 5.367 4.320 -0.001 0.000 0.291 185 A C -1.087 176.568 177.584 0.119 0.000 1.105 185 A CA -0.166 51.925 52.037 0.090 0.000 0.694 185 A CB 1.372 20.403 19.000 0.052 0.000 1.291 185 A HN 1.745 nan 8.150 nan 0.000 0.410 186 A N -0.780 122.138 122.820 0.163 0.000 2.609 186 A HA 1.070 5.389 4.320 -0.001 0.000 0.291 186 A C -0.534 177.156 177.584 0.177 0.000 1.096 186 A CA 0.010 52.136 52.037 0.149 0.000 0.684 186 A CB 1.078 20.155 19.000 0.129 0.000 1.282 186 A HN 2.736 nan 8.150 nan 0.000 0.412 187 A N -0.754 122.168 122.820 0.169 0.000 2.610 187 A HA 0.969 5.289 4.320 -0.001 0.000 0.291 187 A C -0.746 176.974 177.584 0.227 0.000 1.086 187 A CA 0.035 52.201 52.037 0.214 0.000 0.677 187 A CB 0.913 20.073 19.000 0.267 0.000 1.278 187 A HN 2.596 nan 8.150 nan 0.000 0.414 188 A N 0.289 123.281 122.820 0.286 0.000 2.359 188 A HA 0.791 5.110 4.320 -0.001 0.000 0.303 188 A C -1.357 176.620 177.584 0.656 0.000 1.066 188 A CA -0.293 51.970 52.037 0.378 0.000 0.730 188 A CB 0.653 19.739 19.000 0.142 0.000 1.211 188 A HN 1.538 nan 8.150 nan 0.000 0.439 189 F N 2.434 122.677 119.950 0.487 0.000 2.546 189 F HA 0.655 5.181 4.527 -0.001 0.000 0.320 189 F C -0.316 175.498 175.800 0.024 0.000 1.076 189 F CA -0.528 57.675 58.000 0.337 0.000 0.928 189 F CB 2.051 41.161 39.000 0.183 0.000 1.189 189 F HN 0.535 nan 8.300 nan 0.000 0.465 190 N N 3.185 121.476 118.700 -0.682 0.000 2.549 190 N HA 0.160 4.899 4.740 -0.001 0.000 0.281 190 N C -0.724 174.541 175.510 -0.409 0.000 1.084 190 N CA -0.492 52.110 53.050 -0.747 0.000 0.862 190 N CB 1.058 38.503 38.487 -1.736 0.000 1.333 190 N HN 0.689 nan 8.380 nan 0.000 0.523 191 D N 1.953 122.357 120.400 0.007 0.000 2.328 191 D HA 0.229 4.869 4.640 -0.001 0.000 0.226 191 D C 1.207 177.489 176.300 -0.031 0.000 1.066 191 D CA 0.561 54.631 54.000 0.116 0.000 0.861 191 D CB 0.086 41.004 40.800 0.197 0.000 0.912 191 D HN 0.699 nan 8.370 nan 0.000 0.521 192 G N 0.180 108.897 108.800 -0.137 0.000 2.284 192 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.201 192 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.201 192 G C 0.706 175.542 174.900 -0.108 0.000 0.998 192 G CA -0.097 44.929 45.100 -0.123 0.000 0.651 192 G HN 0.371 nan 8.290 nan 0.000 0.489 193 E N 0.609 120.756 120.200 -0.089 0.000 2.465 193 E HA 0.477 4.826 4.350 -0.001 0.000 0.195 193 E C 0.935 177.492 176.600 -0.071 0.000 1.028 193 E CA 0.328 56.692 56.400 -0.060 0.000 0.899 193 E CB 0.927 30.612 29.700 -0.024 0.000 1.032 193 E HN 1.343 nan 8.360 nan 0.000 0.468 194 G N 0.900 109.605 108.800 -0.158 0.000 2.392 194 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.677 194 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.677 194 G C -1.628 173.152 174.900 -0.200 0.000 1.334 194 G CA -1.216 43.791 45.100 -0.156 0.000 0.961 194 G HN 0.128 nan 8.290 nan 0.000 0.616 195 W N 1.301 122.625 121.300 0.039 0.000 2.311 195 W HA 0.572 5.231 4.660 -0.001 0.000 0.310 195 W C 0.420 176.981 176.519 0.070 0.000 1.274 195 W CA -0.383 56.992 57.345 0.051 0.000 1.215 195 W CB 1.041 30.516 29.460 0.026 0.000 1.227 195 W HN 0.464 nan 8.180 nan 0.000 0.523 196 N N 3.616 122.528 118.700 0.353 0.000 2.272 196 N HA 0.554 5.293 4.740 -0.001 0.000 0.305 196 N C -0.971 174.696 175.510 0.261 0.000 1.103 196 N CA -0.736 52.461 53.050 0.246 0.000 0.791 196 N CB 1.909 40.507 38.487 0.186 0.000 1.356 196 N HN 0.194 nan 8.380 nan 0.000 0.486 197 L N 0.700 122.029 121.223 0.177 0.000 2.332 197 L HA 0.939 5.279 4.340 -0.001 0.000 0.269 197 L C 0.062 177.004 176.870 0.119 0.000 1.016 197 L CA -0.866 54.062 54.840 0.148 0.000 0.809 197 L CB 1.622 43.740 42.059 0.099 0.000 1.280 197 L HN 0.581 nan 8.230 nan 0.000 0.447 198 A N 0.279 123.166 122.820 0.112 0.000 2.597 198 A HA 0.747 5.067 4.320 -0.001 0.000 0.292 198 A C -0.812 176.823 177.584 0.085 0.000 1.057 198 A CA -0.377 51.713 52.037 0.089 0.000 0.674 198 A CB 1.879 20.933 19.000 0.090 0.000 1.278 198 A HN 0.681 nan 8.150 nan 0.000 0.416 199 T N -0.483 114.111 114.554 0.066 0.000 2.906 199 T HA 0.922 5.271 4.350 -0.001 0.000 0.295 199 T C -0.979 173.753 174.700 0.054 0.000 1.075 199 T CA -0.946 61.192 62.100 0.063 0.000 1.005 199 T CB 1.777 70.674 68.868 0.049 0.000 1.136 199 T HN 0.722 nan 8.240 nan 0.000 0.498 200 R N 1.389 121.921 120.500 0.053 0.000 2.548 200 R HA 0.490 4.829 4.340 -0.001 0.000 0.280 200 R C -0.950 175.372 176.300 0.037 0.000 1.061 200 R CA -0.629 55.495 56.100 0.041 0.000 0.915 200 R CB 2.160 32.485 30.300 0.041 0.000 1.210 200 R HN 0.741 nan 8.270 nan 0.000 0.442 201 E N 1.928 122.145 120.200 0.029 0.000 2.239 201 E HA 0.407 4.757 4.350 -0.001 0.000 0.261 201 E C 0.723 177.336 176.600 0.022 0.000 1.016 201 E CA -0.919 55.497 56.400 0.027 0.000 0.882 201 E CB 1.076 30.790 29.700 0.023 0.000 1.190 201 E HN 0.232 nan 8.360 nan 0.000 0.415 202 M N 0.000 119.613 119.600 0.022 0.000 2.572 202 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 202 M CA 0.000 55.309 55.300 0.015 0.000 0.988 202 M CB 0.000 32.610 32.600 0.017 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411