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 2gqr_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKQAELYRGK AKTVYSTENP DLLVLEFRND TSAGDGARIE QFDRKGXVNN DATA SEQUENCE KFNYFIXSKL AEAGIPTQXE RLLSDTECLV KKLDXVPVEC VVRNRAAGSL DATA SEQUENCE VKRLGIEEGI ELNPPLFDLF LKNDAXHDPX VNESYCETFG WVSKENLARX DATA SEQUENCE KELTYKANDV LKKLFDDAGL ILVDFKLEFG LYKGEVVLGD EFSPDGSRLW DATA SEQUENCE DKETLEKXDK DRFRQSLGGL IEAYEAVARR LGVQLD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 2 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 2 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 3 K N 1.463 121.795 120.400 -0.113 0.000 2.436 3 K HA -0.043 4.277 4.320 -0.000 0.000 0.275 3 K C 0.328 176.892 176.600 -0.060 0.000 0.999 3 K CA 0.390 56.589 56.287 -0.146 0.000 0.980 3 K CB 0.799 33.021 32.500 -0.462 0.000 0.919 3 K HN 0.506 nan 8.250 nan 0.000 0.484 4 Q N 0.684 120.498 119.800 0.024 0.000 2.525 4 Q HA 0.204 4.544 4.340 -0.000 0.000 0.203 4 Q C -0.594 175.459 176.000 0.088 0.000 0.947 4 Q CA 0.283 56.112 55.803 0.043 0.000 0.881 4 Q CB 0.807 29.574 28.738 0.048 0.000 1.049 4 Q HN 0.714 nan 8.270 nan 0.000 0.600 5 A N 0.287 123.201 122.820 0.157 0.000 2.594 5 A HA 0.367 4.687 4.320 -0.000 0.000 0.295 5 A C -1.656 176.044 177.584 0.193 0.000 1.071 5 A CA -0.628 51.516 52.037 0.178 0.000 0.685 5 A CB 1.419 20.470 19.000 0.085 0.000 1.285 5 A HN 0.251 nan 8.150 nan 0.000 0.405 6 E N 1.121 121.359 120.200 0.065 0.000 2.290 6 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 6 E C -0.136 176.348 176.600 -0.194 0.000 1.035 6 E CA -0.319 55.889 56.400 -0.321 0.000 0.873 6 E CB 0.518 29.978 29.700 -0.401 0.000 1.029 6 E HN 0.591 nan 8.360 nan 0.000 0.419 7 L N 4.620 125.679 121.223 -0.275 0.000 2.200 7 L HA 0.109 4.449 4.340 -0.000 0.000 0.200 7 L C 0.043 176.915 176.870 0.003 0.000 1.072 7 L CA 0.357 55.127 54.840 -0.117 0.000 0.787 7 L CB 0.042 42.012 42.059 -0.148 0.000 0.957 7 L HN 0.643 nan 8.230 nan 0.000 0.459 8 Y N -1.695 118.519 120.300 -0.143 0.000 2.779 8 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 8 Y C -1.006 174.800 175.900 -0.156 0.000 1.252 8 Y CA -2.151 55.875 58.100 -0.123 0.000 1.072 8 Y CB 0.687 39.099 38.460 -0.080 0.000 1.343 8 Y HN -0.026 nan 8.280 nan 0.000 0.450 9 R N 0.718 121.277 120.500 0.098 0.000 2.739 9 R HA 0.907 5.247 4.340 -0.000 0.000 0.271 9 R C -0.996 175.338 176.300 0.056 0.000 1.010 9 R CA -0.778 55.320 56.100 -0.004 0.000 0.897 9 R CB 1.987 32.242 30.300 -0.076 0.000 1.236 9 R HN 1.172 nan 8.270 nan 0.000 0.466 10 G N 0.415 109.222 108.800 0.011 0.000 3.107 10 G HA2 0.271 4.231 3.960 -0.000 0.000 0.232 10 G HA3 0.271 4.231 3.960 -0.000 0.000 0.232 10 G C -0.367 174.524 174.900 -0.016 0.000 1.339 10 G CA -0.971 44.132 45.100 0.004 0.000 1.033 10 G HN 0.522 nan 8.290 nan 0.000 0.567 11 K N -0.517 119.874 120.400 -0.015 0.000 2.504 11 K HA 0.180 4.500 4.320 -0.000 0.000 0.195 11 K C 1.493 178.086 176.600 -0.012 0.000 1.036 11 K CA 0.936 57.218 56.287 -0.008 0.000 0.984 11 K CB 0.332 32.834 32.500 0.002 0.000 0.788 11 K HN 0.337 nan 8.250 nan 0.000 0.488 12 A N 0.407 123.207 122.820 -0.034 0.000 2.295 12 A HA 0.173 4.493 4.320 -0.000 0.000 0.193 12 A C 0.027 177.561 177.584 -0.083 0.000 1.512 12 A CA -0.116 51.899 52.037 -0.037 0.000 1.103 12 A CB 0.659 19.640 19.000 -0.031 0.000 1.331 12 A HN -0.011 nan 8.150 nan 0.000 0.501 13 K N -0.188 120.132 120.400 -0.133 0.000 2.443 13 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 13 K C -1.421 175.096 176.600 -0.138 0.000 0.972 13 K CA -0.520 55.651 56.287 -0.193 0.000 0.833 13 K CB 2.091 34.361 32.500 -0.383 0.000 1.317 13 K HN 0.048 nan 8.250 nan 0.000 0.441 14 T N 1.072 115.548 114.554 -0.131 0.000 2.807 14 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 14 T C -0.702 173.814 174.700 -0.306 0.000 0.993 14 T CA -0.670 61.294 62.100 -0.226 0.000 0.970 14 T CB 1.376 70.127 68.868 -0.194 0.000 0.950 14 T HN 0.175 nan 8.240 nan 0.000 0.441 15 V N 4.299 123.904 119.914 -0.515 0.000 2.398 15 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 15 V C -1.090 174.662 176.094 -0.570 0.000 1.026 15 V CA -0.832 61.164 62.300 -0.506 0.000 0.868 15 V CB 0.403 31.746 31.823 -0.799 0.000 0.982 15 V HN 0.780 nan 8.190 nan 0.000 0.443 16 Y N 1.838 122.024 120.300 -0.191 0.000 2.446 16 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 16 Y C 0.864 176.711 175.900 -0.088 0.000 1.055 16 Y CA -0.711 57.315 58.100 -0.123 0.000 1.101 16 Y CB 1.943 40.362 38.460 -0.068 0.000 1.221 16 Y HN 0.712 nan 8.280 nan 0.000 0.460 17 S N 0.244 116.006 115.700 0.103 0.000 2.655 17 S HA 0.780 5.250 4.470 -0.000 0.000 0.265 17 S C -0.007 174.641 174.600 0.078 0.000 1.240 17 S CA -0.120 58.122 58.200 0.069 0.000 0.986 17 S CB 1.434 64.668 63.200 0.056 0.000 0.985 17 S HN 0.821 nan 8.310 nan 0.000 0.562 18 T N -2.446 112.143 114.554 0.059 0.000 2.778 18 T HA 0.479 4.829 4.350 -0.000 0.000 0.293 18 T C 0.308 175.033 174.700 0.041 0.000 1.144 18 T CA -0.820 61.307 62.100 0.045 0.000 1.010 18 T CB 0.871 69.763 68.868 0.040 0.000 1.325 18 T HN 0.525 nan 8.240 nan 0.000 0.515 19 E N 0.483 120.703 120.200 0.033 0.000 2.204 19 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 19 E C 0.686 177.308 176.600 0.037 0.000 0.990 19 E CA 0.635 57.054 56.400 0.031 0.000 0.821 19 E CB 0.012 29.727 29.700 0.024 0.000 0.750 19 E HN 0.479 nan 8.360 nan 0.000 0.477 20 N N 0.962 119.687 118.700 0.042 0.000 2.444 20 N HA 0.020 4.760 4.740 -0.000 0.000 0.271 20 N C -1.765 173.782 175.510 0.061 0.000 1.069 20 N CA -1.780 51.300 53.050 0.051 0.000 0.965 20 N CB 1.173 39.694 38.487 0.056 0.000 1.092 20 N HN -0.144 nan 8.380 nan 0.000 0.476 21 P HA -0.002 nan 4.420 nan 0.000 0.230 21 P C -0.333 177.023 177.300 0.092 0.000 1.158 21 P CA 0.951 64.092 63.100 0.067 0.000 0.769 21 P CB 0.552 32.285 31.700 0.054 0.000 0.807 22 D N -0.464 120.004 120.400 0.114 0.000 2.402 22 D HA 0.246 4.886 4.640 -0.000 0.000 0.216 22 D C 0.487 176.890 176.300 0.172 0.000 1.128 22 D CA 0.159 54.270 54.000 0.184 0.000 0.833 22 D CB 0.831 41.779 40.800 0.247 0.000 0.971 22 D HN 0.259 nan 8.370 nan 0.000 0.503 23 L N 0.830 122.119 121.223 0.109 0.000 2.401 23 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 23 L C -0.608 176.303 176.870 0.068 0.000 0.991 23 L CA -0.665 54.221 54.840 0.077 0.000 0.818 23 L CB 2.601 44.696 42.059 0.060 0.000 1.321 23 L HN -0.317 nan 8.230 nan 0.000 0.413 24 L N 2.103 123.361 121.223 0.059 0.000 2.303 24 L HA 0.696 5.036 4.340 -0.000 0.000 0.256 24 L C -0.982 175.925 176.870 0.061 0.000 1.034 24 L CA -1.097 53.776 54.840 0.055 0.000 0.832 24 L CB 2.661 44.743 42.059 0.039 0.000 1.403 24 L HN 0.171 nan 8.230 nan 0.000 0.419 25 V N 2.434 122.399 119.914 0.085 0.000 2.409 25 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 25 V C -0.231 175.954 176.094 0.151 0.000 1.020 25 V CA -0.398 61.963 62.300 0.101 0.000 0.848 25 V CB 1.744 33.601 31.823 0.057 0.000 0.990 25 V HN 0.425 nan 8.190 nan 0.000 0.430 26 L N 4.571 125.871 121.223 0.127 0.000 2.282 26 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 26 L C 0.192 177.168 176.870 0.177 0.000 1.033 26 L CA -0.165 54.731 54.840 0.094 0.000 0.807 26 L CB 1.492 43.578 42.059 0.046 0.000 1.209 26 L HN 0.661 nan 8.230 nan 0.000 0.423 27 E N 3.441 123.739 120.200 0.163 0.000 2.129 27 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 27 E C -1.365 175.328 176.600 0.156 0.000 0.900 27 E CA -0.800 55.739 56.400 0.232 0.000 0.755 27 E CB 0.995 30.883 29.700 0.313 0.000 1.117 27 E HN 0.271 nan 8.360 nan 0.000 0.410 28 F N 3.990 123.984 119.950 0.073 0.000 2.444 28 F HA 0.286 4.813 4.527 -0.000 0.000 0.360 28 F C 1.111 176.943 175.800 0.053 0.000 1.106 28 F CA -0.275 57.762 58.000 0.062 0.000 1.170 28 F CB 0.584 39.624 39.000 0.068 0.000 1.113 28 F HN 0.261 nan 8.300 nan 0.000 0.521 29 R N 1.715 122.311 120.500 0.159 0.000 2.541 29 R HA 0.241 4.581 4.340 -0.000 0.000 0.263 29 R C 0.596 176.960 176.300 0.107 0.000 1.112 29 R CA -0.819 55.346 56.100 0.108 0.000 1.170 29 R CB 0.512 30.844 30.300 0.053 0.000 1.167 29 R HN 0.434 nan 8.270 nan 0.000 0.582 30 N N 0.944 119.685 118.700 0.069 0.000 2.398 30 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 30 N C -0.769 174.763 175.510 0.038 0.000 1.122 30 N CA 0.572 53.658 53.050 0.060 0.000 0.866 30 N CB -0.024 38.484 38.487 0.035 0.000 0.970 30 N HN 0.396 nan 8.380 nan 0.000 0.462 31 D N 0.638 121.052 120.400 0.022 0.000 2.455 31 D HA 0.068 4.708 4.640 -0.000 0.000 0.241 31 D C 0.001 176.301 176.300 -0.001 0.000 1.138 31 D CA 0.911 54.910 54.000 -0.002 0.000 0.877 31 D CB 0.618 41.419 40.800 0.002 0.000 1.187 31 D HN -0.075 nan 8.370 nan 0.000 0.451 32 T N 1.023 115.554 114.554 -0.038 0.000 2.965 32 T HA 0.383 4.733 4.350 -0.000 0.000 0.306 32 T C 0.071 174.755 174.700 -0.027 0.000 0.991 32 T CA -0.875 61.155 62.100 -0.116 0.000 1.001 32 T CB 0.915 69.589 68.868 -0.324 0.000 0.984 32 T HN 0.328 nan 8.240 nan 0.000 0.446 33 S N 2.152 117.910 115.700 0.097 0.000 2.738 33 S HA 0.972 5.442 4.470 -0.000 0.000 0.284 33 S C -0.262 174.563 174.600 0.375 0.000 1.146 33 S CA -0.784 57.545 58.200 0.216 0.000 0.997 33 S CB 1.599 64.864 63.200 0.109 0.000 1.081 33 S HN 1.188 nan 8.310 nan 0.000 0.553 34 A N -0.649 122.324 122.820 0.255 0.000 2.594 34 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 34 A C 0.247 177.853 177.584 0.035 0.000 1.056 34 A CA -0.175 51.958 52.037 0.159 0.000 0.693 34 A CB 0.205 19.259 19.000 0.090 0.000 1.278 34 A HN 2.614 nan 8.150 nan 0.000 0.408 35 G N 1.094 109.887 108.800 -0.011 0.000 2.939 35 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.278 35 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.278 35 G C 0.156 175.026 174.900 -0.051 0.000 1.487 35 G CA 0.371 45.438 45.100 -0.055 0.000 0.935 35 G HN 0.931 nan 8.290 nan 0.000 0.553 36 D N 0.479 120.802 120.400 -0.129 0.000 2.264 36 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 36 D C 2.427 178.690 176.300 -0.061 0.000 0.966 36 D CA 1.544 55.427 54.000 -0.195 0.000 0.864 36 D CB -0.428 39.912 40.800 -0.765 0.000 0.933 36 D HN 0.699 nan 8.370 nan 0.000 0.499 37 G N 0.916 109.677 108.800 -0.065 0.000 2.448 37 G HA2 0.085 4.045 3.960 -0.000 0.000 0.218 37 G HA3 0.085 4.045 3.960 -0.000 0.000 0.218 37 G C 0.612 175.525 174.900 0.021 0.000 1.135 37 G CA 0.604 45.695 45.100 -0.015 0.000 0.784 37 G HN 0.426 nan 8.290 nan 0.000 0.543 38 A N -0.035 122.799 122.820 0.023 0.000 1.758 38 A HA -0.045 4.275 4.320 -0.000 0.000 0.226 38 A C 0.440 178.054 177.584 0.051 0.000 1.327 38 A CA 0.890 52.955 52.037 0.048 0.000 0.681 38 A CB -1.692 17.341 19.000 0.055 0.000 1.173 38 A HN 1.146 nan 8.150 nan 0.000 0.234 39 R N 2.190 122.733 120.500 0.072 0.000 2.393 39 R HA 0.806 5.145 4.340 -0.000 0.000 0.315 39 R C -0.659 175.748 176.300 0.179 0.000 0.952 39 R CA -0.814 55.337 56.100 0.085 0.000 0.842 39 R CB 1.401 31.725 30.300 0.041 0.000 1.163 39 R HN 0.500 nan 8.270 nan 0.000 0.450 40 I N 2.673 123.320 120.570 0.129 0.000 2.377 40 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 40 I C -0.087 176.070 176.117 0.067 0.000 0.987 40 I CA -0.705 60.667 61.300 0.119 0.000 1.185 40 I CB 1.894 39.925 38.000 0.051 0.000 1.341 40 I HN 0.641 nan 8.210 nan 0.000 0.455 41 E N 4.872 125.082 120.200 0.016 0.000 2.343 41 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 41 E C -1.416 174.963 176.600 -0.368 0.000 0.895 41 E CA -1.040 55.243 56.400 -0.195 0.000 0.767 41 E CB 2.356 31.906 29.700 -0.250 0.000 1.248 41 E HN 0.405 nan 8.360 nan 0.000 0.440 42 Q N 1.034 120.568 119.800 -0.444 0.000 2.293 42 Q HA 0.469 4.809 4.340 -0.000 0.000 0.261 42 Q C -1.427 174.243 176.000 -0.550 0.000 0.960 42 Q CA -0.152 55.446 55.803 -0.342 0.000 0.882 42 Q CB 1.145 29.777 28.738 -0.176 0.000 1.275 42 Q HN 0.311 nan 8.270 nan 0.000 0.445 43 F N 1.225 121.099 119.950 -0.126 0.000 2.477 43 F HA 0.308 4.835 4.527 -0.000 0.000 0.335 43 F C 0.032 175.776 175.800 -0.094 0.000 1.130 43 F CA -1.122 56.800 58.000 -0.129 0.000 0.948 43 F CB 1.471 40.344 39.000 -0.211 0.000 1.154 43 F HN 0.351 nan 8.300 nan 0.000 0.439 44 D N 3.283 123.732 120.400 0.081 0.000 2.472 44 D HA 0.097 4.737 4.640 -0.000 0.000 0.237 44 D C 0.862 177.189 176.300 0.045 0.000 1.141 44 D CA 0.603 54.629 54.000 0.044 0.000 0.875 44 D CB 0.585 41.400 40.800 0.025 0.000 1.192 44 D HN 0.670 nan 8.370 nan 0.000 0.450 45 R N 0.296 120.817 120.500 0.035 0.000 3.884 45 R HA -0.238 4.102 4.340 -0.000 0.000 0.464 45 R C 1.633 177.955 176.300 0.037 0.000 0.963 45 R CA 1.409 57.527 56.100 0.030 0.000 1.408 45 R CB -0.901 29.412 30.300 0.022 0.000 2.054 45 R HN 0.353 nan 8.270 nan 0.000 0.522 46 K N 1.560 121.984 120.400 0.040 0.000 2.009 46 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 46 K C 1.198 177.856 176.600 0.097 0.000 1.049 46 K CA 1.981 58.290 56.287 0.038 0.000 0.929 46 K CB -0.561 31.960 32.500 0.035 0.000 0.714 46 K HN 0.286 nan 8.250 nan 0.000 0.440 50 N N 1.634 120.351 118.700 0.029 0.000 2.166 50 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 50 N C 1.439 176.707 175.510 -0.403 0.000 1.019 50 N CA 2.033 55.062 53.050 -0.035 0.000 0.856 50 N CB -0.439 38.141 38.487 0.155 0.000 0.993 50 N HN 0.660 nan 8.380 nan 0.000 0.426 51 N N 1.071 119.262 118.700 -0.847 0.000 2.084 51 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 51 N C 1.258 176.561 175.510 -0.346 0.000 1.030 51 N CA 1.443 53.788 53.050 -1.175 0.000 0.849 51 N CB 0.054 38.086 38.487 -0.759 0.000 1.012 51 N HN 0.191 nan 8.380 nan 0.000 0.423 52 K N -1.141 119.179 120.400 -0.133 0.000 2.155 52 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 52 K C 1.883 178.573 176.600 0.149 0.000 1.052 52 K CA 0.786 57.090 56.287 0.028 0.000 0.948 52 K CB -0.266 32.237 32.500 0.006 0.000 0.728 52 K HN 0.192 nan 8.250 nan 0.000 0.448 53 F N 2.496 122.445 119.950 -0.003 0.000 2.102 53 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 53 F C 2.134 178.026 175.800 0.153 0.000 1.105 53 F CA 1.619 59.660 58.000 0.068 0.000 1.239 53 F CB -0.167 38.862 39.000 0.048 0.000 0.991 53 F HN 0.034 nan 8.300 nan 0.000 0.474 54 N N -0.663 118.268 118.700 0.385 0.000 2.084 54 N HA -0.306 4.434 4.740 -0.000 0.000 0.190 54 N C 1.918 177.554 175.510 0.210 0.000 1.030 54 N CA 1.851 55.099 53.050 0.331 0.000 0.849 54 N CB -0.748 37.916 38.487 0.294 0.000 1.012 54 N HN 0.454 nan 8.380 nan 0.000 0.423 55 Y N -0.102 120.242 120.300 0.073 0.000 2.128 55 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 55 Y C 2.084 177.994 175.900 0.017 0.000 1.154 55 Y CA 1.917 60.039 58.100 0.037 0.000 1.149 55 Y CB -0.836 37.634 38.460 0.017 0.000 0.976 55 Y HN 0.193 nan 8.280 nan 0.000 0.505 56 F N 0.569 120.487 119.950 -0.053 0.000 2.095 56 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 56 F C 1.257 176.876 175.800 -0.302 0.000 1.104 56 F CA 0.870 58.753 58.000 -0.195 0.000 1.232 56 F CB -0.411 38.455 39.000 -0.224 0.000 0.987 56 F HN -0.143 nan 8.300 nan 0.000 0.475 60 K N 2.110 122.205 120.400 -0.510 0.000 2.057 60 K HA 0.225 4.545 4.320 -0.000 0.000 0.207 60 K C 1.964 178.381 176.600 -0.305 0.000 1.049 60 K CA 1.496 57.511 56.287 -0.454 0.000 0.931 60 K CB -0.720 31.438 32.500 -0.570 0.000 0.714 60 K HN 0.519 nan 8.250 nan 0.000 0.440 61 L N 0.299 121.354 121.223 -0.280 0.000 2.093 61 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 61 L C 2.566 179.356 176.870 -0.133 0.000 1.085 61 L CA 1.036 55.766 54.840 -0.184 0.000 0.755 61 L CB -0.609 41.353 42.059 -0.161 0.000 0.904 61 L HN 0.080 nan 8.230 nan 0.000 0.435 62 A N 0.232 122.959 122.820 -0.156 0.000 1.877 62 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 62 A C 2.119 179.638 177.584 -0.108 0.000 1.186 62 A CA 1.581 53.548 52.037 -0.117 0.000 0.620 62 A CB -0.475 18.441 19.000 -0.140 0.000 0.822 62 A HN 0.438 nan 8.150 nan 0.000 0.443 63 E N -0.307 119.806 120.200 -0.145 0.000 2.209 63 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 63 E C 1.891 178.434 176.600 -0.094 0.000 0.993 63 E CA 0.847 57.173 56.400 -0.123 0.000 0.819 63 E CB -0.238 29.367 29.700 -0.158 0.000 0.745 63 E HN 0.630 nan 8.360 nan 0.000 0.477 64 A N -0.089 122.674 122.820 -0.095 0.000 2.218 64 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 64 A C 1.725 179.288 177.584 -0.034 0.000 1.168 64 A CA 0.841 52.840 52.037 -0.064 0.000 0.804 64 A CB 0.049 19.008 19.000 -0.068 0.000 0.834 64 A HN 0.340 nan 8.150 nan 0.000 0.482 65 G N -1.128 107.652 108.800 -0.033 0.000 2.184 65 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 65 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 65 G C -0.002 174.904 174.900 0.010 0.000 0.995 65 G CA -0.064 45.030 45.100 -0.009 0.000 0.651 65 G HN 0.270 nan 8.290 nan 0.000 0.511 66 I N 3.315 123.890 120.570 0.009 0.000 2.505 66 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 66 I C -1.585 174.554 176.117 0.037 0.000 1.104 66 I CA -2.425 58.903 61.300 0.046 0.000 1.387 66 I CB 0.182 38.211 38.000 0.049 0.000 1.404 66 I HN 0.020 nan 8.210 nan 0.000 0.528 67 P HA 0.127 nan 4.420 nan 0.000 0.276 67 P C -0.210 177.121 177.300 0.052 0.000 1.243 67 P CA 0.005 63.138 63.100 0.055 0.000 0.768 67 P CB 0.736 32.486 31.700 0.084 0.000 0.856 68 T N 0.020 114.574 114.554 -0.001 0.000 2.910 68 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 68 T C 0.205 174.875 174.700 -0.051 0.000 1.050 68 T CA -0.755 61.332 62.100 -0.021 0.000 1.011 68 T CB 1.473 70.310 68.868 -0.052 0.000 1.195 68 T HN 0.523 nan 8.240 nan 0.000 0.540 72 R N 0.068 120.652 120.500 0.141 0.000 2.765 72 R HA 0.512 4.852 4.340 -0.000 0.000 0.277 72 R C -1.225 175.070 176.300 -0.009 0.000 1.028 72 R CA -0.728 55.439 56.100 0.112 0.000 0.860 72 R CB 0.295 30.613 30.300 0.031 0.000 1.270 72 R HN -0.037 nan 8.270 nan 0.000 0.484 73 L N 1.921 123.000 121.223 -0.241 0.000 2.397 73 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 73 L C 0.757 177.551 176.870 -0.126 0.000 1.148 73 L CA -0.352 54.349 54.840 -0.231 0.000 0.825 73 L CB 0.806 42.608 42.059 -0.428 0.000 1.117 73 L HN 0.601 nan 8.230 nan 0.000 0.456 74 L N 0.944 122.123 121.223 -0.072 0.000 2.609 74 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 74 L C 0.684 177.520 176.870 -0.056 0.000 1.064 74 L CA 0.159 54.967 54.840 -0.053 0.000 0.873 74 L CB 0.522 42.562 42.059 -0.031 0.000 1.139 74 L HN 0.818 nan 8.230 nan 0.000 0.490 75 S N -3.050 112.619 115.700 -0.053 0.000 2.757 75 S HA 0.238 4.708 4.470 -0.000 0.000 0.285 75 S C -0.154 174.417 174.600 -0.048 0.000 1.196 75 S CA -0.689 57.484 58.200 -0.046 0.000 0.856 75 S CB 0.984 64.165 63.200 -0.033 0.000 1.212 75 S HN -0.075 nan 8.310 nan 0.000 0.516 76 D N 1.489 121.867 120.400 -0.035 0.000 2.218 76 D HA 0.001 4.641 4.640 -0.000 0.000 0.204 76 D C 1.602 177.885 176.300 -0.029 0.000 0.976 76 D CA 2.177 56.156 54.000 -0.035 0.000 0.853 76 D CB -0.234 40.554 40.800 -0.020 0.000 0.939 76 D HN 0.797 nan 8.370 nan 0.000 0.481 77 T N -3.036 111.522 114.554 0.006 0.000 3.043 77 T HA 0.244 4.594 4.350 -0.000 0.000 0.272 77 T C 0.438 175.227 174.700 0.147 0.000 0.990 77 T CA -0.450 61.687 62.100 0.063 0.000 0.897 77 T CB 0.841 69.769 68.868 0.101 0.000 1.111 77 T HN -0.080 nan 8.240 nan 0.000 0.529 78 E N 0.729 120.980 120.200 0.086 0.000 2.277 78 E HA 0.663 5.013 4.350 -0.000 0.000 0.266 78 E C -0.758 175.897 176.600 0.091 0.000 0.901 78 E CA -1.202 55.271 56.400 0.121 0.000 0.782 78 E CB 2.160 31.885 29.700 0.040 0.000 1.228 78 E HN 0.544 nan 8.360 nan 0.000 0.424 79 C N 0.001 119.386 119.300 0.141 0.000 3.173 79 C HA 0.728 5.188 4.460 -0.000 0.000 0.310 79 C C -1.302 173.750 174.990 0.103 0.000 1.306 79 C CA -1.123 57.964 59.018 0.115 0.000 1.426 79 C CB 0.195 28.049 27.740 0.189 0.000 1.800 79 C HN 0.727 nan 8.230 nan 0.000 0.470 80 L N 3.329 124.600 121.223 0.079 0.000 2.272 80 L HA 0.813 5.153 4.340 -0.000 0.000 0.289 80 L C 0.110 177.021 176.870 0.069 0.000 1.032 80 L CA 0.069 54.946 54.840 0.062 0.000 0.810 80 L CB 1.269 43.351 42.059 0.039 0.000 1.205 80 L HN 1.073 nan 8.230 nan 0.000 0.422 81 V N 1.705 121.653 119.914 0.057 0.000 3.040 81 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 81 V C -0.335 175.760 176.094 0.003 0.000 1.115 81 V CA -1.214 61.106 62.300 0.033 0.000 0.998 81 V CB 1.722 33.575 31.823 0.051 0.000 1.042 81 V HN 0.684 nan 8.190 nan 0.000 0.433 82 K N 1.679 122.040 120.400 -0.065 0.000 2.326 82 K HA 0.268 4.588 4.320 -0.000 0.000 0.275 82 K C -0.135 176.469 176.600 0.007 0.000 1.018 82 K CA -0.287 55.925 56.287 -0.124 0.000 0.962 82 K CB 0.813 33.011 32.500 -0.503 0.000 0.953 82 K HN 0.776 nan 8.250 nan 0.000 0.475 83 K N 4.248 124.721 120.400 0.122 0.000 2.349 83 K HA 0.141 4.461 4.320 -0.000 0.000 0.288 83 K C -0.887 175.855 176.600 0.236 0.000 1.058 83 K CA -0.126 56.260 56.287 0.164 0.000 0.953 83 K CB 0.300 32.901 32.500 0.169 0.000 0.997 83 K HN 0.432 nan 8.250 nan 0.000 0.477 84 L N 2.743 124.078 121.223 0.185 0.000 2.333 84 L HA 0.366 4.706 4.340 -0.000 0.000 0.269 84 L C 0.032 176.999 176.870 0.162 0.000 1.010 84 L CA -1.195 53.767 54.840 0.204 0.000 0.818 84 L CB 1.603 43.760 42.059 0.165 0.000 1.306 84 L HN 0.739 nan 8.230 nan 0.000 0.430 88 P HA 0.169 nan 4.420 nan 0.000 0.249 88 P C -0.530 176.633 177.300 -0.229 0.000 1.686 88 P CA 0.200 63.196 63.100 -0.173 0.000 0.873 88 P CB 0.197 31.723 31.700 -0.291 0.000 1.828 89 V N 0.337 120.206 119.914 -0.076 0.000 2.569 89 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 89 V C 0.207 176.337 176.094 0.061 0.000 1.044 89 V CA -0.780 61.500 62.300 -0.033 0.000 0.874 89 V CB 2.459 34.307 31.823 0.042 0.000 1.002 89 V HN 0.097 nan 8.190 nan 0.000 0.424 90 E N 2.717 122.957 120.200 0.068 0.000 2.313 90 E HA 0.343 4.693 4.350 -0.000 0.000 0.276 90 E C -0.935 175.716 176.600 0.085 0.000 1.031 90 E CA -0.394 56.060 56.400 0.091 0.000 0.857 90 E CB 1.284 31.040 29.700 0.094 0.000 1.040 90 E HN 0.638 nan 8.360 nan 0.000 0.408 91 C N 3.569 122.900 119.300 0.051 0.000 2.264 91 C HA 0.387 4.847 4.460 -0.000 0.000 0.324 91 C C -0.051 174.715 174.990 -0.374 0.000 1.267 91 C CA -0.793 58.145 59.018 -0.132 0.000 1.618 91 C CB -0.256 27.573 27.740 0.149 0.000 2.278 91 C HN 0.434 nan 8.230 nan 0.000 0.499 92 V N 4.812 124.369 119.914 -0.595 0.000 2.409 92 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 92 V C -0.116 175.498 176.094 -0.799 0.000 1.020 92 V CA -0.399 61.576 62.300 -0.542 0.000 0.848 92 V CB 1.588 33.318 31.823 -0.155 0.000 0.990 92 V HN 0.654 nan 8.190 nan 0.000 0.430 93 V N 6.230 125.627 119.914 -0.862 0.000 2.435 93 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 93 V C 0.027 175.873 176.094 -0.414 0.000 1.030 93 V CA -0.666 61.245 62.300 -0.649 0.000 0.881 93 V CB 1.876 33.300 31.823 -0.666 0.000 0.983 93 V HN 0.840 nan 8.190 nan 0.000 0.445 94 R N 3.765 124.152 120.500 -0.189 0.000 2.393 94 R HA 0.461 4.801 4.340 -0.000 0.000 0.315 94 R C 0.088 176.363 176.300 -0.042 0.000 0.952 94 R CA -0.615 55.414 56.100 -0.117 0.000 0.842 94 R CB 1.285 31.533 30.300 -0.087 0.000 1.163 94 R HN 0.601 nan 8.270 nan 0.000 0.450 95 N N 1.884 120.556 118.700 -0.047 0.000 2.415 95 N HA 0.062 4.802 4.740 -0.000 0.000 0.174 95 N C -0.071 175.402 175.510 -0.061 0.000 1.048 95 N CA 0.706 53.745 53.050 -0.017 0.000 0.895 95 N CB 0.646 39.136 38.487 0.005 0.000 1.036 95 N HN 0.360 nan 8.380 nan 0.000 0.449 96 R N -0.123 120.299 120.500 -0.130 0.000 2.771 96 R HA 0.564 4.904 4.340 -0.000 0.000 0.274 96 R C -1.041 175.181 176.300 -0.130 0.000 0.987 96 R CA -0.760 55.252 56.100 -0.148 0.000 0.908 96 R CB 1.919 32.051 30.300 -0.280 0.000 1.213 96 R HN -0.081 nan 8.270 nan 0.000 0.468 97 A N 1.333 124.119 122.820 -0.057 0.000 2.492 97 A HA 0.601 4.921 4.320 -0.000 0.000 0.254 97 A C -0.259 177.330 177.584 0.010 0.000 1.091 97 A CA 0.463 52.492 52.037 -0.013 0.000 0.768 97 A CB 0.197 19.212 19.000 0.024 0.000 1.028 97 A HN 0.845 nan 8.150 nan 0.000 0.498 98 A N 1.749 124.575 122.820 0.009 0.000 2.511 98 A HA 0.835 5.155 4.320 -0.000 0.000 0.293 98 A C 0.731 178.331 177.584 0.027 0.000 1.098 98 A CA 0.252 52.324 52.037 0.058 0.000 0.643 98 A CB -0.363 18.674 19.000 0.063 0.000 1.302 98 A HN 2.757 nan 8.150 nan 0.000 0.446 99 G N 0.376 109.199 108.800 0.039 0.000 2.634 99 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.309 99 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.309 99 G C 1.569 176.463 174.900 -0.010 0.000 1.265 99 G CA 2.248 47.349 45.100 0.000 0.000 0.998 99 G HN 2.469 nan 8.290 nan 0.000 0.551 100 S N -0.305 115.374 115.700 -0.035 0.000 2.447 100 S HA 0.051 4.521 4.470 -0.000 0.000 0.233 100 S C 2.399 177.015 174.600 0.027 0.000 1.006 100 S CA 2.029 60.217 58.200 -0.020 0.000 0.957 100 S CB -0.061 63.100 63.200 -0.065 0.000 0.773 100 S HN 1.425 nan 8.310 nan 0.000 0.507 101 L N 1.759 123.002 121.223 0.033 0.000 2.027 101 L HA 0.085 4.425 4.340 -0.000 0.000 0.206 101 L C 2.475 179.365 176.870 0.033 0.000 1.074 101 L CA 1.461 56.325 54.840 0.041 0.000 0.745 101 L CB -0.789 41.287 42.059 0.029 0.000 0.898 101 L HN 0.217 nan 8.230 nan 0.000 0.433 102 V N 0.012 119.943 119.914 0.029 0.000 2.343 102 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 102 V C 2.722 178.830 176.094 0.024 0.000 1.051 102 V CA 1.738 64.056 62.300 0.031 0.000 1.036 102 V CB -0.766 31.082 31.823 0.041 0.000 0.654 102 V HN 0.417 nan 8.190 nan 0.000 0.451 103 K N -0.070 120.340 120.400 0.017 0.000 2.025 103 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 103 K C 2.281 178.891 176.600 0.016 0.000 1.049 103 K CA 1.418 57.711 56.287 0.009 0.000 0.933 103 K CB -0.339 32.159 32.500 -0.003 0.000 0.714 103 K HN 0.320 nan 8.250 nan 0.000 0.438 104 R N 0.719 121.235 120.500 0.026 0.000 2.062 104 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 104 R C 2.212 178.530 176.300 0.031 0.000 1.136 104 R CA 1.046 57.167 56.100 0.035 0.000 0.948 104 R CB -0.053 30.280 30.300 0.055 0.000 0.845 104 R HN 0.070 nan 8.270 nan 0.000 0.430 105 L N -1.066 120.175 121.223 0.030 0.000 2.529 105 L HA 0.279 4.619 4.340 -0.000 0.000 0.223 105 L C 1.055 177.939 176.870 0.023 0.000 1.113 105 L CA 0.448 55.304 54.840 0.026 0.000 0.861 105 L CB 0.357 42.432 42.059 0.027 0.000 1.012 105 L HN 0.624 nan 8.230 nan 0.000 0.461 106 G N 1.698 110.511 108.800 0.022 0.000 2.153 106 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 106 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 106 G C 0.308 175.221 174.900 0.023 0.000 0.994 106 G CA 0.557 45.669 45.100 0.020 0.000 0.698 106 G HN 0.404 nan 8.290 nan 0.000 0.521 107 I N 0.030 120.616 120.570 0.026 0.000 2.823 107 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 107 I C 0.319 176.457 176.117 0.036 0.000 1.091 107 I CA -0.812 60.506 61.300 0.029 0.000 1.365 107 I CB 0.516 38.533 38.000 0.029 0.000 1.427 107 I HN 0.040 nan 8.210 nan 0.000 0.583 108 E N 5.717 125.940 120.200 0.039 0.000 2.366 108 E HA 0.006 4.356 4.350 -0.000 0.000 0.266 108 E C -0.483 176.159 176.600 0.071 0.000 1.015 108 E CA 0.069 56.499 56.400 0.049 0.000 0.906 108 E CB 0.660 30.387 29.700 0.046 0.000 0.979 108 E HN 0.523 nan 8.360 nan 0.000 0.443 109 E N 0.643 120.898 120.200 0.090 0.000 2.414 109 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 109 E C 0.800 177.529 176.600 0.215 0.000 1.000 109 E CA 0.800 57.291 56.400 0.152 0.000 0.914 109 E CB 0.234 30.037 29.700 0.171 0.000 0.948 109 E HN 0.701 nan 8.360 nan 0.000 0.444 110 G N 4.348 113.303 108.800 0.258 0.000 2.234 110 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.235 110 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.235 110 G C 0.275 175.248 174.900 0.123 0.000 0.997 110 G CA -0.034 45.237 45.100 0.285 0.000 0.623 110 G HN 0.528 nan 8.290 nan 0.000 0.514 111 I N 2.402 123.022 120.570 0.083 0.000 2.752 111 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 111 I C 0.928 177.059 176.117 0.024 0.000 1.197 111 I CA 0.325 61.656 61.300 0.051 0.000 1.432 111 I CB 0.033 38.058 38.000 0.041 0.000 1.359 111 I HN 0.318 nan 8.210 nan 0.000 0.571 112 E N 6.616 126.831 120.200 0.024 0.000 2.338 112 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 112 E C -0.823 175.784 176.600 0.012 0.000 1.029 112 E CA -0.443 55.963 56.400 0.010 0.000 0.872 112 E CB 0.938 30.650 29.700 0.020 0.000 1.015 112 E HN 0.369 nan 8.360 nan 0.000 0.417 113 L N 3.960 125.188 121.223 0.008 0.000 2.276 113 L HA 0.339 4.679 4.340 -0.000 0.000 0.286 113 L C -0.284 176.602 176.870 0.026 0.000 1.024 113 L CA -0.598 54.252 54.840 0.018 0.000 0.826 113 L CB 0.493 42.562 42.059 0.016 0.000 1.211 113 L HN 0.353 nan 8.230 nan 0.000 0.422 114 N N 4.527 123.242 118.700 0.024 0.000 2.448 114 N HA 0.467 5.207 4.740 -0.000 0.000 0.279 114 N C -2.232 173.288 175.510 0.017 0.000 1.025 114 N CA -0.850 52.212 53.050 0.021 0.000 0.898 114 N CB 2.113 40.610 38.487 0.017 0.000 1.303 114 N HN 0.465 nan 8.380 nan 0.000 0.495 115 P HA 0.413 nan 4.420 nan 0.000 0.279 115 P C -2.733 174.600 177.300 0.055 0.000 1.282 115 P CA -0.926 62.183 63.100 0.016 0.000 0.788 115 P CB -0.193 31.493 31.700 -0.024 0.000 1.139 116 P HA 0.111 nan 4.420 nan 0.000 0.269 116 P C -0.189 177.224 177.300 0.188 0.000 1.215 116 P CA 0.156 63.341 63.100 0.143 0.000 0.780 116 P CB 0.658 32.488 31.700 0.216 0.000 0.898 117 L N 1.973 123.270 121.223 0.122 0.000 2.421 117 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 117 L C 0.365 177.317 176.870 0.137 0.000 1.122 117 L CA -0.532 54.380 54.840 0.121 0.000 0.804 117 L CB 0.198 42.284 42.059 0.046 0.000 1.150 117 L HN 0.341 nan 8.230 nan 0.000 0.457 118 F N 1.131 121.076 119.950 -0.009 0.000 2.539 118 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 118 F C -0.675 175.049 175.800 -0.128 0.000 1.148 118 F CA -0.701 57.240 58.000 -0.100 0.000 0.940 118 F CB 1.158 40.098 39.000 -0.101 0.000 1.194 118 F HN 0.360 nan 8.300 nan 0.000 0.438 119 D N 5.820 126.015 120.400 -0.342 0.000 2.228 119 D HA 0.551 5.191 4.640 -0.000 0.000 0.247 119 D C -0.901 175.138 176.300 -0.435 0.000 0.995 119 D CA -0.124 53.662 54.000 -0.357 0.000 0.903 119 D CB 2.654 43.219 40.800 -0.392 0.000 1.205 119 D HN 0.467 nan 8.370 nan 0.000 0.459 120 L N 1.963 122.890 121.223 -0.492 0.000 2.376 120 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 120 L C -1.027 175.509 176.870 -0.557 0.000 0.987 120 L CA -0.720 53.938 54.840 -0.303 0.000 0.828 120 L CB 1.065 43.091 42.059 -0.056 0.000 1.249 120 L HN 0.189 nan 8.230 nan 0.000 0.409 121 F N 3.158 123.071 119.950 -0.062 0.000 2.520 121 F HA 0.433 4.960 4.527 -0.000 0.000 0.322 121 F C -0.042 175.686 175.800 -0.121 0.000 1.103 121 F CA -0.862 57.089 58.000 -0.081 0.000 0.926 121 F CB 1.954 40.904 39.000 -0.083 0.000 1.154 121 F HN 0.210 nan 8.300 nan 0.000 0.453 122 L N 3.930 125.156 121.223 0.005 0.000 2.380 122 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 122 L C -0.177 176.606 176.870 -0.145 0.000 1.138 122 L CA -0.216 54.487 54.840 -0.229 0.000 0.832 122 L CB 0.397 42.258 42.059 -0.330 0.000 1.124 122 L HN 0.473 nan 8.230 nan 0.000 0.454 123 K N 4.764 125.043 120.400 -0.202 0.000 2.315 123 K HA 0.188 4.508 4.320 -0.000 0.000 0.291 123 K C -0.537 175.971 176.600 -0.153 0.000 1.074 123 K CA 0.012 56.216 56.287 -0.138 0.000 0.936 123 K CB -0.093 32.331 32.500 -0.127 0.000 1.049 123 K HN 0.519 nan 8.250 nan 0.000 0.471 124 N N 3.556 122.188 118.700 -0.113 0.000 2.932 124 N HA 0.015 4.755 4.740 -0.000 0.000 0.242 124 N C -0.383 175.064 175.510 -0.104 0.000 1.351 124 N CA -0.164 52.818 53.050 -0.113 0.000 0.785 124 N CB 0.834 39.250 38.487 -0.117 0.000 1.501 124 N HN 0.405 nan 8.380 nan 0.000 0.584 125 D N 1.028 121.370 120.400 -0.096 0.000 2.123 125 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 125 D C 1.137 177.312 176.300 -0.207 0.000 0.992 125 D CA 0.923 54.868 54.000 -0.091 0.000 0.833 125 D CB 0.136 40.903 40.800 -0.056 0.000 0.954 125 D HN 0.686 nan 8.370 nan 0.000 0.455 129 D N 1.585 121.998 120.400 0.021 0.000 3.038 129 D HA -0.120 4.520 4.640 -0.000 0.000 0.229 129 D C -1.872 174.502 176.300 0.124 0.000 1.182 129 D CA 0.518 54.530 54.000 0.020 0.000 0.852 129 D CB -0.064 40.701 40.800 -0.058 0.000 0.932 129 D HN 0.342 nan 8.370 nan 0.000 0.406 133 N N -2.039 116.402 118.700 -0.432 0.000 3.157 133 N HA 0.490 5.230 4.740 -0.000 0.000 0.291 133 N C 0.344 175.894 175.510 0.067 0.000 1.515 133 N CA -0.199 52.782 53.050 -0.114 0.000 0.807 133 N CB 0.850 39.291 38.487 -0.076 0.000 1.672 133 N HN 0.708 nan 8.380 nan 0.000 0.592 134 E N -0.394 119.848 120.200 0.069 0.000 2.118 134 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 134 E C 1.348 178.007 176.600 0.099 0.000 0.992 134 E CA 1.870 58.319 56.400 0.081 0.000 0.804 134 E CB -0.193 29.525 29.700 0.029 0.000 0.741 134 E HN 0.685 nan 8.360 nan 0.000 0.458 135 S N 0.310 116.088 115.700 0.130 0.000 2.382 135 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 135 S C 1.961 176.589 174.600 0.047 0.000 1.027 135 S CA 0.846 59.091 58.200 0.074 0.000 0.991 135 S CB -0.726 62.519 63.200 0.076 0.000 0.823 135 S HN 0.364 nan 8.310 nan 0.000 0.469 136 Y N 1.140 121.399 120.300 -0.068 0.000 2.181 136 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 136 Y C 3.127 178.801 175.900 -0.377 0.000 1.146 136 Y CA 0.865 58.889 58.100 -0.126 0.000 1.164 136 Y CB -0.744 37.817 38.460 0.168 0.000 0.982 136 Y HN 0.386 nan 8.280 nan 0.000 0.515 137 C N -0.318 119.026 119.300 0.074 0.000 2.429 137 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 137 C C 2.660 177.590 174.990 -0.100 0.000 1.262 137 C CA 1.459 60.524 59.018 0.078 0.000 1.733 137 C CB -0.815 27.069 27.740 0.239 0.000 2.010 137 C HN 0.539 nan 8.230 nan 0.000 0.483 138 E N 1.027 121.163 120.200 -0.106 0.000 2.028 138 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 138 E C 2.111 178.559 176.600 -0.253 0.000 0.984 138 E CA 2.078 58.397 56.400 -0.135 0.000 0.800 138 E CB -0.560 29.077 29.700 -0.104 0.000 0.758 138 E HN 0.488 nan 8.360 nan 0.000 0.448 139 T N -0.325 113.991 114.554 -0.398 0.000 2.788 139 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 139 T C 1.054 175.295 174.700 -0.764 0.000 1.044 139 T CA 1.409 63.137 62.100 -0.621 0.000 1.139 139 T CB -0.329 68.014 68.868 -0.874 0.000 0.867 139 T HN 0.178 nan 8.240 nan 0.000 0.454 140 F N 0.239 119.848 119.950 -0.569 0.000 2.727 140 F HA 0.372 4.899 4.527 -0.000 0.000 0.302 140 F C 1.794 177.282 175.800 -0.520 0.000 1.097 140 F CA -0.263 57.336 58.000 -0.667 0.000 1.330 140 F CB 0.132 38.418 39.000 -1.189 0.000 1.084 140 F HN 0.241 nan 8.300 nan 0.000 0.578 141 G N -0.089 108.571 108.800 -0.232 0.000 2.179 141 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 141 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 141 G C 0.845 175.826 174.900 0.135 0.000 1.010 141 G CA 0.397 45.474 45.100 -0.038 0.000 0.736 141 G HN 0.397 nan 8.290 nan 0.000 0.513 142 W N -1.388 119.990 121.300 0.131 0.000 2.388 142 W HA 0.433 5.093 4.660 -0.000 0.000 0.294 142 W C 1.235 177.804 176.519 0.084 0.000 1.212 142 W CA 0.943 58.353 57.345 0.109 0.000 1.271 142 W CB -0.451 29.087 29.460 0.130 0.000 1.126 142 W HN 0.581 nan 8.180 nan 0.000 0.535 143 V N -0.123 119.960 119.914 0.282 0.000 3.098 143 V HA 0.301 4.421 4.120 -0.000 0.000 0.294 143 V C -0.128 176.028 176.094 0.104 0.000 1.351 143 V CA -0.860 61.545 62.300 0.175 0.000 0.999 143 V CB 1.538 33.467 31.823 0.178 0.000 1.104 143 V HN -0.026 nan 8.190 nan 0.000 0.438 144 S N 4.620 120.360 115.700 0.067 0.000 2.593 144 S HA 0.337 4.806 4.470 -0.000 0.000 0.269 144 S C 0.877 175.491 174.600 0.023 0.000 1.334 144 S CA 0.191 58.411 58.200 0.034 0.000 1.015 144 S CB 1.056 64.271 63.200 0.024 0.000 0.912 144 S HN 0.847 nan 8.310 nan 0.000 0.541 145 K N 0.804 121.207 120.400 0.005 0.000 2.057 145 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 145 K C 2.172 178.764 176.600 -0.012 0.000 1.049 145 K CA 1.674 57.958 56.287 -0.005 0.000 0.931 145 K CB -0.237 32.255 32.500 -0.014 0.000 0.714 145 K HN 0.828 nan 8.250 nan 0.000 0.440 146 E N 1.261 121.455 120.200 -0.009 0.000 2.077 146 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 146 E C 1.550 178.139 176.600 -0.019 0.000 0.989 146 E CA 1.211 57.603 56.400 -0.013 0.000 0.800 146 E CB 0.047 29.744 29.700 -0.006 0.000 0.746 146 E HN 0.350 nan 8.360 nan 0.000 0.452 147 N N 0.030 118.726 118.700 -0.007 0.000 2.216 147 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 147 N C 1.880 177.362 175.510 -0.047 0.000 1.017 147 N CA 0.501 53.543 53.050 -0.013 0.000 0.861 147 N CB -0.018 38.482 38.487 0.021 0.000 0.986 147 N HN 0.081 nan 8.380 nan 0.000 0.428 148 L N 1.496 122.703 121.223 -0.027 0.000 2.046 148 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 148 L C 2.198 179.006 176.870 -0.103 0.000 1.077 148 L CA 1.371 56.184 54.840 -0.044 0.000 0.747 148 L CB -0.752 41.307 42.059 0.001 0.000 0.896 148 L HN 0.074 nan 8.230 nan 0.000 0.432 149 A N -0.459 122.310 122.820 -0.084 0.000 1.908 149 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 149 A C 1.762 179.279 177.584 -0.113 0.000 1.181 149 A CA 1.186 53.166 52.037 -0.097 0.000 0.627 149 A CB -0.538 18.425 19.000 -0.061 0.000 0.818 149 A HN 0.473 nan 8.150 nan 0.000 0.445 153 E N 2.162 122.333 120.200 -0.048 0.000 2.038 153 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 153 E C 1.759 178.436 176.600 0.127 0.000 1.000 153 E CA 1.312 57.754 56.400 0.071 0.000 0.803 153 E CB 0.029 29.740 29.700 0.017 0.000 0.750 153 E HN 0.201 nan 8.360 nan 0.000 0.448 154 L N 0.439 121.707 121.223 0.075 0.000 2.201 154 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 154 L C 2.550 179.626 176.870 0.344 0.000 1.105 154 L CA 1.306 56.264 54.840 0.197 0.000 0.775 154 L CB -0.358 41.843 42.059 0.236 0.000 0.913 154 L HN 0.242 nan 8.230 nan 0.000 0.440 155 T N -1.515 113.251 114.554 0.354 0.000 2.812 155 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 155 T C 1.724 176.662 174.700 0.397 0.000 1.042 155 T CA 1.223 63.594 62.100 0.451 0.000 1.140 155 T CB -0.319 68.806 68.868 0.429 0.000 0.870 155 T HN 0.280 nan 8.240 nan 0.000 0.445 156 Y N 1.209 121.707 120.300 0.330 0.000 2.293 156 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 156 Y C 2.663 178.688 175.900 0.209 0.000 1.137 156 Y CA 0.820 59.072 58.100 0.253 0.000 1.202 156 Y CB 0.016 38.567 38.460 0.152 0.000 0.990 156 Y HN 0.086 nan 8.280 nan 0.000 0.537 157 K N 0.481 121.080 120.400 0.332 0.000 2.057 157 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 157 K C 2.284 178.996 176.600 0.188 0.000 1.050 157 K CA 1.041 57.455 56.287 0.211 0.000 0.935 157 K CB -0.249 32.344 32.500 0.156 0.000 0.715 157 K HN 0.231 nan 8.250 nan 0.000 0.439 158 A N 1.394 124.351 122.820 0.228 0.000 1.933 158 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 158 A C 1.867 179.528 177.584 0.128 0.000 1.175 158 A CA 2.014 54.133 52.037 0.136 0.000 0.628 158 A CB -0.836 18.275 19.000 0.186 0.000 0.814 158 A HN 0.494 nan 8.150 nan 0.000 0.444 159 N N 0.328 119.252 118.700 0.372 0.000 2.120 159 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 159 N C 1.159 176.814 175.510 0.241 0.000 1.024 159 N CA 1.868 55.177 53.050 0.432 0.000 0.852 159 N CB -0.268 38.569 38.487 0.583 0.000 1.003 159 N HN 0.433 nan 8.380 nan 0.000 0.424 160 D N -0.392 120.129 120.400 0.201 0.000 2.097 160 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 160 D C 2.059 178.402 176.300 0.071 0.000 0.989 160 D CA 0.850 54.925 54.000 0.126 0.000 0.827 160 D CB -0.497 40.365 40.800 0.103 0.000 0.966 160 D HN 0.123 nan 8.370 nan 0.000 0.456 161 V N 1.247 121.185 119.914 0.040 0.000 2.295 161 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 161 V C 2.623 178.687 176.094 -0.051 0.000 1.049 161 V CA 1.206 63.492 62.300 -0.024 0.000 1.024 161 V CB -0.475 31.309 31.823 -0.065 0.000 0.648 161 V HN 0.179 nan 8.190 nan 0.000 0.447 162 L N -0.760 120.430 121.223 -0.056 0.000 2.217 162 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 162 L C 2.528 179.503 176.870 0.176 0.000 1.107 162 L CA 1.217 56.040 54.840 -0.029 0.000 0.783 162 L CB -0.612 41.360 42.059 -0.145 0.000 0.919 162 L HN 0.281 nan 8.230 nan 0.000 0.442 163 K N 0.483 120.976 120.400 0.155 0.000 2.097 163 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 163 K C 2.086 178.770 176.600 0.140 0.000 1.049 163 K CA 1.171 57.566 56.287 0.181 0.000 0.933 163 K CB -0.002 32.585 32.500 0.145 0.000 0.717 163 K HN 0.320 nan 8.250 nan 0.000 0.442 164 K N 0.659 121.104 120.400 0.075 0.000 2.062 164 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 164 K C 2.153 178.757 176.600 0.007 0.000 1.051 164 K CA 0.750 57.059 56.287 0.036 0.000 0.941 164 K CB -0.195 32.309 32.500 0.007 0.000 0.719 164 K HN -0.005 nan 8.250 nan 0.000 0.440 165 L N 0.611 121.802 121.223 -0.052 0.000 2.012 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 165 L C 1.986 178.748 176.870 -0.180 0.000 1.073 165 L CA 1.706 56.445 54.840 -0.167 0.000 0.748 165 L CB -0.403 41.462 42.059 -0.323 0.000 0.891 165 L HN 0.042 nan 8.230 nan 0.000 0.431 166 F N -0.403 119.549 119.950 0.002 0.000 2.234 166 F HA -0.179 4.348 4.527 0.000 0.000 0.299 166 F C 2.325 178.148 175.800 0.038 0.000 1.087 166 F CA 1.467 59.487 58.000 0.033 0.000 1.340 166 F CB -0.448 38.587 39.000 0.059 0.000 1.031 166 F HN 0.245 nan 8.300 nan 0.000 0.500 167 D N 0.270 120.786 120.400 0.193 0.000 2.097 167 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 167 D C 1.696 178.046 176.300 0.083 0.000 0.989 167 D CA 1.604 55.681 54.000 0.128 0.000 0.827 167 D CB -0.183 40.674 40.800 0.095 0.000 0.966 167 D HN 0.063 nan 8.370 nan 0.000 0.456 168 D N -0.297 120.130 120.400 0.046 0.000 2.221 168 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 168 D C 1.411 177.724 176.300 0.023 0.000 0.982 168 D CA 1.097 55.109 54.000 0.020 0.000 0.857 168 D CB -0.225 40.570 40.800 -0.009 0.000 0.934 168 D HN 0.334 nan 8.370 nan 0.000 0.475 169 A N -0.282 122.559 122.820 0.036 0.000 2.337 169 A HA 0.447 4.767 4.320 -0.000 0.000 0.227 169 A C 1.561 179.199 177.584 0.090 0.000 1.259 169 A CA 0.671 52.734 52.037 0.044 0.000 0.870 169 A CB -0.189 18.825 19.000 0.023 0.000 0.927 169 A HN 0.177 nan 8.150 nan 0.000 0.497 170 G N -0.765 108.092 108.800 0.096 0.000 2.221 170 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.265 170 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.265 170 G C -0.157 174.827 174.900 0.140 0.000 1.041 170 G CA 0.653 45.814 45.100 0.102 0.000 0.807 170 G HN 0.518 nan 8.290 nan 0.000 0.502 171 L N -0.917 120.418 121.223 0.187 0.000 2.354 171 L HA 0.715 5.055 4.340 -0.000 0.000 0.264 171 L C 0.344 177.324 176.870 0.182 0.000 1.008 171 L CA -1.340 53.629 54.840 0.216 0.000 0.819 171 L CB 2.130 44.388 42.059 0.331 0.000 1.339 171 L HN 0.028 nan 8.230 nan 0.000 0.420 172 I N 2.738 123.382 120.570 0.123 0.000 2.339 172 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 172 I C -0.568 175.492 176.117 -0.095 0.000 0.994 172 I CA -0.622 60.704 61.300 0.043 0.000 1.191 172 I CB 1.810 39.837 38.000 0.044 0.000 1.343 172 I HN 0.295 nan 8.210 nan 0.000 0.458 173 L N 8.622 129.792 121.223 -0.088 0.000 2.334 173 L HA 0.211 4.551 4.340 -0.000 0.000 0.286 173 L C 0.643 177.426 176.870 -0.144 0.000 1.108 173 L CA 0.497 55.238 54.840 -0.166 0.000 0.875 173 L CB 0.795 42.847 42.059 -0.011 0.000 1.246 173 L HN 0.495 nan 8.230 nan 0.000 0.439 174 V N 3.030 122.758 119.914 -0.309 0.000 2.307 174 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 174 V C 0.478 176.443 176.094 -0.215 0.000 1.045 174 V CA 1.809 63.858 62.300 -0.417 0.000 1.024 174 V CB -0.705 30.626 31.823 -0.821 0.000 0.651 174 V HN 0.993 nan 8.190 nan 0.000 0.449 175 D N -1.919 118.403 120.400 -0.130 0.000 2.710 175 D HA 0.463 5.103 4.640 -0.000 0.000 0.276 175 D C -0.885 175.446 176.300 0.052 0.000 1.267 175 D CA -0.670 53.284 54.000 -0.077 0.000 0.772 175 D CB 1.288 41.992 40.800 -0.160 0.000 1.299 175 D HN 0.167 nan 8.370 nan 0.000 0.421 176 F N -2.820 117.056 119.950 -0.124 0.000 2.719 176 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 176 F C -1.706 174.011 175.800 -0.140 0.000 1.138 176 F CA -1.047 56.848 58.000 -0.174 0.000 0.943 176 F CB 1.572 40.520 39.000 -0.086 0.000 1.304 176 F HN 0.436 nan 8.300 nan 0.000 0.445 177 K N 2.914 123.312 120.400 -0.005 0.000 2.259 177 K HA 0.742 5.062 4.320 -0.000 0.000 0.252 177 K C -2.021 174.636 176.600 0.096 0.000 0.936 177 K CA -0.499 55.760 56.287 -0.046 0.000 0.810 177 K CB 1.927 34.377 32.500 -0.083 0.000 1.143 177 K HN 0.938 nan 8.250 nan 0.000 0.427 178 L N 2.136 123.412 121.223 0.087 0.000 2.350 178 L HA 0.530 4.870 4.340 -0.000 0.000 0.260 178 L C -0.409 176.462 176.870 0.001 0.000 1.015 178 L CA -0.890 53.985 54.840 0.058 0.000 0.821 178 L CB 2.357 44.477 42.059 0.101 0.000 1.370 178 L HN 0.612 nan 8.230 nan 0.000 0.416 179 E N 1.223 121.341 120.200 -0.137 0.000 2.256 179 E HA 0.565 4.914 4.350 -0.000 0.000 0.268 179 E C -1.683 174.811 176.600 -0.177 0.000 0.877 179 E CA -0.528 55.855 56.400 -0.028 0.000 0.757 179 E CB 2.698 32.396 29.700 -0.003 0.000 1.183 179 E HN 0.190 nan 8.360 nan 0.000 0.418 180 F N 0.379 120.382 119.950 0.089 0.000 2.575 180 F HA 0.783 5.309 4.527 -0.000 0.000 0.330 180 F C 0.828 176.681 175.800 0.088 0.000 1.056 180 F CA -0.518 57.538 58.000 0.094 0.000 0.964 180 F CB 2.189 41.250 39.000 0.102 0.000 1.258 180 F HN 0.495 nan 8.300 nan 0.000 0.484 181 G N 0.309 109.287 108.800 0.297 0.000 2.695 181 G HA2 0.648 4.608 3.960 -0.000 0.000 0.290 181 G HA3 0.648 4.608 3.960 -0.000 0.000 0.290 181 G C -2.096 172.932 174.900 0.214 0.000 1.410 181 G CA -0.914 44.312 45.100 0.211 0.000 0.844 181 G HN 0.542 nan 8.290 nan 0.000 0.478 182 L N 0.507 121.839 121.223 0.182 0.000 2.289 182 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 182 L C -1.140 175.862 176.870 0.219 0.000 1.049 182 L CA -0.920 54.024 54.840 0.173 0.000 0.804 182 L CB 1.635 43.766 42.059 0.119 0.000 1.195 182 L HN 0.552 nan 8.230 nan 0.000 0.428 183 Y N 3.656 124.003 120.300 0.078 0.000 2.363 183 Y HA 0.237 4.787 4.550 -0.000 0.000 0.325 183 Y C 0.040 175.974 175.900 0.056 0.000 0.984 183 Y CA -1.346 56.794 58.100 0.067 0.000 1.248 183 Y CB 0.731 39.232 38.460 0.068 0.000 1.116 183 Y HN 0.568 nan 8.280 nan 0.000 0.470 184 K N 4.582 124.774 120.400 -0.348 0.000 3.077 184 K HA -0.241 4.079 4.320 -0.000 0.000 0.264 184 K C 0.952 177.502 176.600 -0.084 0.000 1.008 184 K CA 0.980 57.105 56.287 -0.270 0.000 0.740 184 K CB -1.579 30.680 32.500 -0.402 0.000 1.273 184 K HN 1.300 nan 8.250 nan 0.000 0.477 185 G N -0.734 108.053 108.800 -0.023 0.000 2.205 185 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 185 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 185 G C -0.188 174.741 174.900 0.048 0.000 0.980 185 G CA 0.608 45.718 45.100 0.017 0.000 0.632 185 G HN 0.341 nan 8.290 nan 0.000 0.533 186 E N 0.019 120.267 120.200 0.080 0.000 2.191 186 E HA 0.554 4.904 4.350 -0.000 0.000 0.274 186 E C 0.321 177.007 176.600 0.143 0.000 0.948 186 E CA -0.841 55.622 56.400 0.105 0.000 0.802 186 E CB 2.065 31.836 29.700 0.118 0.000 1.137 186 E HN 0.139 nan 8.360 nan 0.000 0.397 187 V N 2.736 122.722 119.914 0.120 0.000 2.485 187 V HA 0.083 4.203 4.120 -0.000 0.000 0.287 187 V C 0.152 176.378 176.094 0.218 0.000 1.022 187 V CA -0.005 62.385 62.300 0.150 0.000 1.067 187 V CB 0.601 32.460 31.823 0.061 0.000 0.967 187 V HN 0.325 nan 8.190 nan 0.000 0.479 188 V N 6.149 126.233 119.914 0.282 0.000 2.709 188 V HA 0.392 4.512 4.120 -0.000 0.000 0.308 188 V C -0.292 175.972 176.094 0.283 0.000 1.062 188 V CA -0.886 61.567 62.300 0.255 0.000 0.901 188 V CB 2.002 33.922 31.823 0.161 0.000 1.003 188 V HN 0.697 nan 8.190 nan 0.000 0.425 189 L N 4.319 125.646 121.223 0.172 0.000 2.410 189 L HA 0.712 5.052 4.340 -0.000 0.000 0.273 189 L C 0.564 177.372 176.870 -0.103 0.000 1.144 189 L CA 1.212 55.957 54.840 -0.158 0.000 0.863 189 L CB 0.466 42.419 42.059 -0.176 0.000 1.140 189 L HN 0.801 nan 8.230 nan 0.000 0.463 190 G N 2.527 111.240 108.800 -0.144 0.000 3.257 190 G HA2 0.472 4.432 3.960 -0.000 0.000 0.205 190 G HA3 0.472 4.432 3.960 -0.000 0.000 0.205 190 G C -0.454 174.424 174.900 -0.037 0.000 1.234 190 G CA 0.262 45.337 45.100 -0.042 0.000 0.918 190 G HN 0.782 nan 8.290 nan 0.000 0.602 191 D N -0.962 119.439 120.400 0.001 0.000 3.845 191 D HA -0.197 4.443 4.640 -0.000 0.000 0.144 191 D C 0.399 176.736 176.300 0.062 0.000 0.889 191 D CA 2.395 56.398 54.000 0.004 0.000 1.096 191 D CB -0.706 40.085 40.800 -0.015 0.000 0.515 191 D HN 0.884 nan 8.370 nan 0.000 0.525 192 E N -0.992 119.260 120.200 0.087 0.000 2.430 192 E HA 0.504 4.854 4.350 -0.000 0.000 0.279 192 E C -1.487 175.244 176.600 0.217 0.000 1.003 192 E CA -0.928 55.600 56.400 0.213 0.000 0.801 192 E CB 1.200 31.081 29.700 0.302 0.000 1.313 192 E HN 0.311 nan 8.360 nan 0.000 0.459 193 F N 2.014 122.060 119.950 0.160 0.000 2.539 193 F HA 0.610 5.137 4.527 -0.000 0.000 0.328 193 F C -1.128 174.798 175.800 0.209 0.000 1.148 193 F CA 0.019 58.107 58.000 0.147 0.000 0.940 193 F CB 1.669 40.741 39.000 0.120 0.000 1.194 193 F HN 0.796 nan 8.300 nan 0.000 0.438 194 S N 4.561 120.175 115.700 -0.143 0.000 2.672 194 S HA 0.538 5.008 4.470 -0.000 0.000 0.271 194 S C -2.862 171.349 174.600 -0.647 0.000 1.171 194 S CA -1.221 56.771 58.200 -0.347 0.000 0.817 194 S CB 1.843 64.919 63.200 -0.206 0.000 1.150 194 S HN 0.204 nan 8.310 nan 0.000 0.478 195 P HA 0.074 nan 4.420 nan 0.000 0.228 195 P C 0.215 177.214 177.300 -0.503 0.000 1.151 195 P CA 1.010 63.590 63.100 -0.866 0.000 0.770 195 P CB -0.122 30.607 31.700 -1.619 0.000 0.786 196 D N -0.884 119.309 120.400 -0.344 0.000 2.097 196 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 196 D C 1.949 178.168 176.300 -0.134 0.000 0.984 196 D CA 1.521 55.457 54.000 -0.107 0.000 0.826 196 D CB -0.749 40.033 40.800 -0.030 0.000 0.973 196 D HN 0.125 nan 8.370 nan 0.000 0.460 197 G N -1.022 107.648 108.800 -0.217 0.000 3.651 197 G HA2 0.294 4.254 3.960 -0.000 0.000 0.279 197 G HA3 0.294 4.254 3.960 -0.000 0.000 0.279 197 G C -0.280 174.460 174.900 -0.266 0.000 1.024 197 G CA 0.014 44.991 45.100 -0.204 0.000 0.813 197 G HN 0.252 nan 8.290 nan 0.000 0.518 198 S N -0.527 114.973 115.700 -0.334 0.000 2.541 198 S HA 0.692 5.162 4.470 -0.000 0.000 0.280 198 S C -0.760 173.706 174.600 -0.223 0.000 1.112 198 S CA -0.964 57.052 58.200 -0.307 0.000 0.925 198 S CB 2.428 65.269 63.200 -0.599 0.000 1.067 198 S HN 0.153 nan 8.310 nan 0.000 0.479 199 R N 1.319 121.720 120.500 -0.165 0.000 2.346 199 R HA 0.642 4.982 4.340 -0.000 0.000 0.311 199 R C -1.134 175.046 176.300 -0.200 0.000 0.983 199 R CA -0.578 55.442 56.100 -0.133 0.000 0.880 199 R CB 1.113 31.334 30.300 -0.131 0.000 1.100 199 R HN 0.630 nan 8.270 nan 0.000 0.453 200 L N 3.144 124.325 121.223 -0.070 0.000 2.406 200 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 200 L C -1.146 175.897 176.870 0.289 0.000 0.980 200 L CA -0.874 53.932 54.840 -0.057 0.000 0.831 200 L CB 1.428 43.416 42.059 -0.119 0.000 1.253 200 L HN 0.385 nan 8.230 nan 0.000 0.406 201 W N 0.978 122.259 121.300 -0.031 0.000 2.689 201 W HA 0.319 4.979 4.660 0.000 0.000 0.340 201 W C 0.021 176.556 176.519 0.026 0.000 1.060 201 W CA -1.493 55.852 57.345 0.001 0.000 1.218 201 W CB 1.353 30.815 29.460 0.004 0.000 1.410 201 W HN 0.444 nan 8.180 nan 0.000 0.528 202 D N 1.705 122.246 120.400 0.236 0.000 2.425 202 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 202 D C 1.390 177.790 176.300 0.167 0.000 1.147 202 D CA 0.450 54.546 54.000 0.159 0.000 0.879 202 D CB 1.110 41.966 40.800 0.094 0.000 1.179 202 D HN 0.410 nan 8.370 nan 0.000 0.456 203 K N 2.783 123.271 120.400 0.147 0.000 2.152 203 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 203 K C 1.490 178.153 176.600 0.104 0.000 1.048 203 K CA 1.312 57.678 56.287 0.132 0.000 0.933 203 K CB 0.153 32.719 32.500 0.111 0.000 0.721 203 K HN 0.639 nan 8.250 nan 0.000 0.447 204 E N -0.871 119.378 120.200 0.082 0.000 2.190 204 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 204 E C 1.194 177.821 176.600 0.045 0.000 0.978 204 E CA 1.332 57.767 56.400 0.059 0.000 0.839 204 E CB 0.393 30.121 29.700 0.047 0.000 0.787 204 E HN 0.438 nan 8.360 nan 0.000 0.473 205 T N -2.564 112.014 114.554 0.040 0.000 2.975 205 T HA 0.202 4.552 4.350 -0.000 0.000 0.257 205 T C 1.121 175.809 174.700 -0.021 0.000 1.003 205 T CA 0.019 62.124 62.100 0.008 0.000 0.932 205 T CB 0.160 69.026 68.868 -0.002 0.000 1.087 205 T HN 0.243 nan 8.240 nan 0.000 0.512 206 L N 0.168 121.400 121.223 0.016 0.000 4.696 206 L HA -0.170 4.170 4.340 -0.000 0.000 0.425 206 L C 0.364 177.079 176.870 -0.259 0.000 1.115 206 L CA 0.599 55.413 54.840 -0.043 0.000 0.996 206 L CB -2.099 39.898 42.059 -0.103 0.000 2.077 206 L HN 0.558 nan 8.230 nan 0.000 0.792 207 E N 2.123 122.243 120.200 -0.133 0.000 2.415 207 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 207 E C 0.509 177.012 176.600 -0.163 0.000 0.995 207 E CA -0.053 56.252 56.400 -0.158 0.000 0.915 207 E CB 0.695 30.359 29.700 -0.061 0.000 0.951 207 E HN 0.158 nan 8.360 nan 0.000 0.449 211 K N -0.762 119.727 120.400 0.148 0.000 2.360 211 K HA -0.164 4.156 4.320 -0.000 0.000 0.201 211 K C 0.539 177.240 176.600 0.167 0.000 1.046 211 K CA 1.472 57.877 56.287 0.197 0.000 0.940 211 K CB -0.287 32.298 32.500 0.142 0.000 0.748 211 K HN 0.303 nan 8.250 nan 0.000 0.465 212 D N 0.502 120.972 120.400 0.117 0.000 2.221 212 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 212 D C 1.654 177.997 176.300 0.072 0.000 0.982 212 D CA 0.847 54.901 54.000 0.089 0.000 0.857 212 D CB 0.079 40.939 40.800 0.100 0.000 0.934 212 D HN 0.265 nan 8.370 nan 0.000 0.475 213 R N -0.690 119.863 120.500 0.089 0.000 2.120 213 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 213 R C 2.045 178.396 176.300 0.085 0.000 1.123 213 R CA 0.628 56.762 56.100 0.057 0.000 0.975 213 R CB -0.277 30.048 30.300 0.042 0.000 0.866 213 R HN 0.222 nan 8.270 nan 0.000 0.446 214 F N 1.583 121.501 119.950 -0.053 0.000 2.219 214 F HA 0.028 4.555 4.527 0.000 0.000 0.294 214 F C 2.153 177.954 175.800 0.001 0.000 1.086 214 F CA 0.934 58.910 58.000 -0.041 0.000 1.330 214 F CB 0.004 38.964 39.000 -0.066 0.000 1.047 214 F HN -0.254 nan 8.300 nan 0.000 0.495 215 R N -0.002 120.465 120.500 -0.054 0.000 2.096 215 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 215 R C 1.729 177.931 176.300 -0.164 0.000 1.127 215 R CA 1.759 57.763 56.100 -0.160 0.000 0.968 215 R CB -0.543 29.738 30.300 -0.033 0.000 0.861 215 R HN 0.439 nan 8.270 nan 0.000 0.440 216 Q N 0.447 120.191 119.800 -0.093 0.000 2.280 216 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 216 Q C -0.264 175.688 176.000 -0.080 0.000 0.890 216 Q CA 0.237 55.992 55.803 -0.079 0.000 0.947 216 Q CB 0.851 29.561 28.738 -0.046 0.000 1.081 216 Q HN 0.305 nan 8.270 nan 0.000 0.502 217 S N -0.314 115.325 115.700 -0.102 0.000 3.405 217 S HA -0.194 4.276 4.470 -0.000 0.000 0.373 217 S C 0.331 174.918 174.600 -0.022 0.000 0.939 217 S CA 0.367 58.529 58.200 -0.062 0.000 1.295 217 S CB -1.917 61.233 63.200 -0.083 0.000 0.919 217 S HN 0.499 nan 8.310 nan 0.000 0.535 218 L N 0.920 122.138 121.223 -0.008 0.000 2.585 218 L HA 0.453 4.793 4.340 -0.000 0.000 0.226 218 L C 1.600 178.471 176.870 0.002 0.000 1.113 218 L CA 0.259 55.092 54.840 -0.011 0.000 0.876 218 L CB -0.671 41.376 42.059 -0.021 0.000 1.072 218 L HN 1.120 nan 8.230 nan 0.000 0.468 219 G N -0.092 108.721 108.800 0.022 0.000 2.814 219 G HA2 0.032 3.992 3.960 -0.000 0.000 0.677 219 G HA3 0.032 3.992 3.960 -0.000 0.000 0.677 219 G C 0.550 175.447 174.900 -0.004 0.000 1.429 219 G CA -0.396 44.720 45.100 0.027 0.000 0.868 219 G HN 0.631 nan 8.290 nan 0.000 0.553 220 G N -1.428 107.365 108.800 -0.012 0.000 2.323 220 G HA2 0.032 3.992 3.960 -0.000 0.000 0.292 220 G HA3 0.032 3.992 3.960 -0.000 0.000 0.292 220 G C 1.192 176.031 174.900 -0.102 0.000 1.040 220 G CA 1.008 46.084 45.100 -0.041 0.000 0.942 220 G HN 2.079 nan 8.290 nan 0.000 0.506 221 L N 0.186 121.274 121.223 -0.225 0.000 1.961 221 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 221 L C 2.721 179.283 176.870 -0.512 0.000 1.072 221 L CA 2.181 56.770 54.840 -0.419 0.000 0.749 221 L CB -0.368 41.196 42.059 -0.825 0.000 0.889 221 L HN 0.309 nan 8.230 nan 0.000 0.432 222 I N -0.024 120.214 120.570 -0.554 0.000 2.361 222 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 222 I C 2.530 178.575 176.117 -0.119 0.000 1.133 222 I CA 1.378 62.435 61.300 -0.405 0.000 1.413 222 I CB -1.469 36.375 38.000 -0.259 0.000 1.073 222 I HN 0.577 nan 8.210 nan 0.000 0.424 223 E N 1.273 121.425 120.200 -0.080 0.000 2.077 223 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 223 E C 2.302 178.928 176.600 0.042 0.000 0.989 223 E CA 1.487 57.882 56.400 -0.007 0.000 0.800 223 E CB 0.129 29.824 29.700 -0.009 0.000 0.746 223 E HN 0.435 nan 8.360 nan 0.000 0.452 224 A N 0.165 123.018 122.820 0.055 0.000 1.898 224 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 224 A C 1.902 179.621 177.584 0.225 0.000 1.181 224 A CA 1.218 53.331 52.037 0.128 0.000 0.620 224 A CB -0.828 18.253 19.000 0.135 0.000 0.819 224 A HN 0.366 nan 8.150 nan 0.000 0.442 225 Y N 0.647 120.926 120.300 -0.035 0.000 2.128 225 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 225 Y C 2.482 178.415 175.900 0.054 0.000 1.154 225 Y CA 1.447 59.528 58.100 -0.031 0.000 1.149 225 Y CB -0.741 37.661 38.460 -0.096 0.000 0.976 225 Y HN 0.472 nan 8.280 nan 0.000 0.505 226 E N -0.660 119.665 120.200 0.208 0.000 2.204 226 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 226 E C 2.370 179.036 176.600 0.110 0.000 0.989 226 E CA 0.754 57.236 56.400 0.137 0.000 0.824 226 E CB -0.231 29.518 29.700 0.080 0.000 0.756 226 E HN 0.423 nan 8.360 nan 0.000 0.477 227 A N 1.146 124.032 122.820 0.110 0.000 1.902 227 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 227 A C 2.511 180.159 177.584 0.107 0.000 1.181 227 A CA 1.078 53.168 52.037 0.088 0.000 0.623 227 A CB -0.587 18.462 19.000 0.083 0.000 0.818 227 A HN 0.106 nan 8.150 nan 0.000 0.443 228 V N -0.127 119.886 119.914 0.166 0.000 2.358 228 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 228 V C 3.043 179.245 176.094 0.179 0.000 1.047 228 V CA 1.821 64.260 62.300 0.231 0.000 1.035 228 V CB -1.249 30.787 31.823 0.355 0.000 0.658 228 V HN 0.613 nan 8.190 nan 0.000 0.452 229 A N 0.095 123.027 122.820 0.187 0.000 1.883 229 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 229 A C 2.390 179.904 177.584 -0.115 0.000 1.186 229 A CA 1.866 53.909 52.037 0.010 0.000 0.624 229 A CB -0.511 18.543 19.000 0.089 0.000 0.822 229 A HN 0.497 nan 8.150 nan 0.000 0.444 230 R N -0.798 119.680 120.500 -0.037 0.000 2.096 230 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 230 R C 2.395 178.652 176.300 -0.072 0.000 1.127 230 R CA 1.380 57.446 56.100 -0.056 0.000 0.968 230 R CB -0.294 29.997 30.300 -0.013 0.000 0.861 230 R HN 0.501 nan 8.270 nan 0.000 0.440 231 R N 0.433 120.908 120.500 -0.041 0.000 2.115 231 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 231 R C 2.214 178.450 176.300 -0.107 0.000 1.111 231 R CA 0.995 57.073 56.100 -0.036 0.000 0.976 231 R CB -0.184 30.133 30.300 0.028 0.000 0.870 231 R HN 0.228 nan 8.270 nan 0.000 0.445 232 L N -1.008 120.086 121.223 -0.215 0.000 2.270 232 L HA 0.113 4.453 4.340 -0.000 0.000 0.210 232 L C 1.198 177.800 176.870 -0.446 0.000 1.104 232 L CA 0.770 55.381 54.840 -0.381 0.000 0.804 232 L CB 0.060 41.710 42.059 -0.681 0.000 0.937 232 L HN 0.473 nan 8.230 nan 0.000 0.450 233 G N 0.064 108.625 108.800 -0.397 0.000 2.131 233 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 233 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 233 G C -0.011 174.636 174.900 -0.421 0.000 1.000 233 G CA -0.264 44.653 45.100 -0.305 0.000 0.680 233 G HN 0.032 nan 8.290 nan 0.000 0.514 234 V N 1.552 121.121 119.914 -0.575 0.000 2.439 234 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 234 V C 1.047 177.024 176.094 -0.195 0.000 1.040 234 V CA 0.061 62.072 62.300 -0.482 0.000 1.002 234 V CB 1.535 33.042 31.823 -0.526 0.000 1.000 234 V HN 0.538 nan 8.190 nan 0.000 0.477 235 Q N 3.888 123.624 119.800 -0.106 0.000 2.297 235 Q HA 0.257 4.597 4.340 -0.000 0.000 0.267 235 Q C 0.247 176.223 176.000 -0.040 0.000 1.006 235 Q CA -0.027 55.743 55.803 -0.055 0.000 0.896 235 Q CB 0.730 29.451 28.738 -0.029 0.000 1.186 235 Q HN 0.768 nan 8.270 nan 0.000 0.392 236 L N 2.472 123.677 121.223 -0.029 0.000 2.642 236 L HA 0.313 4.653 4.340 -0.000 0.000 0.233 236 L C 0.141 177.003 176.870 -0.014 0.000 1.077 236 L CA 0.061 54.893 54.840 -0.014 0.000 0.879 236 L CB 0.432 42.492 42.059 0.001 0.000 1.151 236 L HN 0.578 nan 8.230 nan 0.000 0.495 237 D N 0.000 120.390 120.400 -0.016 0.000 6.856 237 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 237 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 237 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683