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 3mka_1_Q DATA FIRST_RESID 3 DATA SEQUENCE FPYFISPEQA MRERSELARK GIARAKSVVA LAYAGGVLFV AENPSRSLQK DATA SEQUENCE ISELYDRVGF AAAGKFNEFD NLRRGGIQFA DTRGYAYDRR DVTGRQLANV DATA SEQUENCE YAQTLGTIFT EQAKPYEVEL CVAEVAHYGE TKRPELYRIT YDGSIADEPH DATA SEQUENCE FVVMGGTTEP IANALKESYA ENASLTDALR IAVAALRAGS XXXXXXXXXX DATA SEQUENCE XGVASLEVAV LDANRPRRAF RRITGSALQA LLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.516 175.800 -0.473 0.000 0.967 3 F CA 0.000 57.871 58.000 -0.215 0.000 1.383 3 F CB 0.000 38.907 39.000 -0.155 0.000 1.145 4 P HA 0.588 nan 4.420 nan 0.000 0.296 4 P C -1.700 175.273 177.300 -0.546 0.000 1.310 4 P CA -0.605 62.179 63.100 -0.526 0.000 0.900 4 P CB 1.706 33.223 31.700 -0.305 0.000 1.111 5 Y N 0.167 120.378 120.300 -0.149 0.000 2.488 5 Y HA 0.565 5.115 4.550 -0.000 0.000 0.325 5 Y C 0.025 175.693 175.900 -0.385 0.000 1.204 5 Y CA -0.975 57.050 58.100 -0.124 0.000 1.229 5 Y CB 1.132 39.566 38.460 -0.042 0.000 1.274 5 Y HN 0.138 nan 8.280 nan 0.000 0.493 6 F N 2.376 122.438 119.950 0.188 0.000 2.686 6 F HA 0.357 4.884 4.527 -0.000 0.000 0.365 6 F C 0.224 176.077 175.800 0.087 0.000 1.196 6 F CA -1.142 56.921 58.000 0.105 0.000 1.198 6 F CB 0.420 39.461 39.000 0.069 0.000 1.454 6 F HN 0.394 nan 8.300 nan 0.000 0.539 7 I N -0.480 120.187 120.570 0.161 0.000 3.494 7 I HA 0.390 4.560 4.170 -0.000 0.000 0.266 7 I C 0.566 176.753 176.117 0.117 0.000 1.264 7 I CA -0.166 61.199 61.300 0.108 0.000 1.230 7 I CB 0.714 38.743 38.000 0.049 0.000 1.420 7 I HN 0.434 nan 8.210 nan 0.000 0.675 8 S N 1.258 117.006 115.700 0.079 0.000 2.786 8 S HA 0.593 5.063 4.470 -0.000 0.000 0.307 8 S C -1.967 172.666 174.600 0.055 0.000 1.121 8 S CA -1.216 57.026 58.200 0.071 0.000 0.975 8 S CB 1.358 64.591 63.200 0.056 0.000 1.220 8 S HN 0.570 nan 8.310 nan 0.000 0.550 9 P HA -0.119 nan 4.420 nan 0.000 0.213 9 P C 1.509 178.836 177.300 0.045 0.000 1.170 9 P CA 1.282 64.409 63.100 0.044 0.000 0.902 9 P CB -0.036 31.688 31.700 0.040 0.000 0.789 10 E N -0.205 120.020 120.200 0.043 0.000 2.086 10 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 10 E C 2.087 178.713 176.600 0.043 0.000 1.012 10 E CA 1.541 57.967 56.400 0.044 0.000 0.812 10 E CB -0.652 29.070 29.700 0.036 0.000 0.743 10 E HN 0.451 nan 8.360 nan 0.000 0.453 11 Q N -0.065 119.757 119.800 0.036 0.000 2.020 11 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 11 Q C 2.271 178.287 176.000 0.026 0.000 0.982 11 Q CA 1.485 57.304 55.803 0.027 0.000 0.838 11 Q CB -0.285 28.466 28.738 0.021 0.000 0.899 11 Q HN 0.269 nan 8.270 nan 0.000 0.423 12 A N 0.952 123.787 122.820 0.025 0.000 1.903 12 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 12 A C 2.087 179.675 177.584 0.007 0.000 1.191 12 A CA 1.986 54.027 52.037 0.006 0.000 0.638 12 A CB -0.654 18.351 19.000 0.007 0.000 0.823 12 A HN 0.344 nan 8.150 nan 0.000 0.451 13 M N -0.613 119.012 119.600 0.041 0.000 2.088 13 M HA -0.195 4.285 4.480 -0.000 0.000 0.256 13 M C 2.082 178.462 176.300 0.133 0.000 1.071 13 M CA 2.419 57.779 55.300 0.100 0.000 1.097 13 M CB -0.624 32.042 32.600 0.111 0.000 1.315 13 M HN 0.464 nan 8.290 nan 0.000 0.406 14 R N 0.112 120.666 120.500 0.091 0.000 2.090 14 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 14 R C 1.885 178.224 176.300 0.064 0.000 1.110 14 R CA 1.859 58.010 56.100 0.085 0.000 0.973 14 R CB -0.522 29.811 30.300 0.054 0.000 0.869 14 R HN 0.583 nan 8.270 nan 0.000 0.440 15 E N 0.049 120.268 120.200 0.032 0.000 2.047 15 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 15 E C 2.192 178.793 176.600 0.003 0.000 0.987 15 E CA 1.138 57.541 56.400 0.006 0.000 0.799 15 E CB -0.134 29.558 29.700 -0.013 0.000 0.752 15 E HN 0.344 nan 8.360 nan 0.000 0.449 16 R N 0.720 121.211 120.500 -0.016 0.000 2.070 16 R HA -0.109 4.230 4.340 -0.000 0.000 0.233 16 R C 2.669 179.017 176.300 0.080 0.000 1.137 16 R CA 1.424 57.483 56.100 -0.068 0.000 0.945 16 R CB -0.549 29.556 30.300 -0.325 0.000 0.845 16 R HN 0.026 nan 8.270 nan 0.000 0.430 17 S N 0.388 116.240 115.700 0.253 0.000 2.392 17 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 17 S C 1.787 176.426 174.600 0.066 0.000 1.041 17 S CA 1.417 59.834 58.200 0.362 0.000 1.026 17 S CB -0.111 63.322 63.200 0.388 0.000 0.845 17 S HN 0.244 nan 8.310 nan 0.000 0.465 18 E N 0.792 121.013 120.200 0.036 0.000 2.051 18 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 18 E C 2.143 178.707 176.600 -0.060 0.000 0.979 18 E CA 0.687 57.078 56.400 -0.015 0.000 0.803 18 E CB -0.723 28.977 29.700 0.001 0.000 0.761 18 E HN 0.545 nan 8.360 nan 0.000 0.451 19 L N 0.577 121.773 121.223 -0.045 0.000 2.043 19 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 19 L C 2.220 179.038 176.870 -0.087 0.000 1.075 19 L CA 1.743 56.554 54.840 -0.049 0.000 0.752 19 L CB -0.214 41.826 42.059 -0.032 0.000 0.891 19 L HN 0.070 nan 8.230 nan 0.000 0.432 20 A N -0.376 122.352 122.820 -0.153 0.000 1.840 20 A HA -0.225 4.095 4.320 -0.000 0.000 0.214 20 A C 2.396 179.739 177.584 -0.401 0.000 1.198 20 A CA 1.459 53.318 52.037 -0.297 0.000 0.608 20 A CB -0.722 17.966 19.000 -0.520 0.000 0.839 20 A HN 0.430 nan 8.150 nan 0.000 0.443 21 R N -0.051 120.139 120.500 -0.517 0.000 2.139 21 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 21 R C 2.061 178.295 176.300 -0.109 0.000 1.145 21 R CA 2.013 57.946 56.100 -0.278 0.000 0.976 21 R CB -0.213 30.007 30.300 -0.132 0.000 0.866 21 R HN 0.565 nan 8.270 nan 0.000 0.449 22 K N -1.169 119.178 120.400 -0.089 0.000 1.991 22 K HA -0.039 4.280 4.320 -0.000 0.000 0.207 22 K C 2.095 178.677 176.600 -0.030 0.000 1.045 22 K CA 1.272 57.535 56.287 -0.042 0.000 0.937 22 K CB -0.427 32.054 32.500 -0.032 0.000 0.720 22 K HN 0.303 nan 8.250 nan 0.000 0.438 23 G N 1.525 110.302 108.800 -0.038 0.000 2.503 23 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.221 23 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.221 23 G C 1.496 176.401 174.900 0.007 0.000 1.131 23 G CA 1.182 46.273 45.100 -0.013 0.000 0.756 23 G HN 0.159 nan 8.290 nan 0.000 0.572 24 I N 1.185 121.753 120.570 -0.002 0.000 2.193 24 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 24 I C 3.283 179.419 176.117 0.031 0.000 1.084 24 I CA 0.921 62.241 61.300 0.033 0.000 1.365 24 I CB -0.334 37.695 38.000 0.048 0.000 1.064 24 I HN 0.213 nan 8.210 nan 0.000 0.410 25 A N 0.731 123.562 122.820 0.019 0.000 1.986 25 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 25 A C 2.313 179.909 177.584 0.021 0.000 1.171 25 A CA 1.746 53.796 52.037 0.022 0.000 0.640 25 A CB -0.753 18.256 19.000 0.015 0.000 0.811 25 A HN 0.442 nan 8.150 nan 0.000 0.451 26 R N -0.715 119.796 120.500 0.018 0.000 2.335 26 R HA 0.381 4.721 4.340 -0.000 0.000 0.223 26 R C 0.292 176.610 176.300 0.031 0.000 0.940 26 R CA 0.537 56.649 56.100 0.020 0.000 1.086 26 R CB -0.333 29.975 30.300 0.013 0.000 1.073 26 R HN 0.459 nan 8.270 nan 0.000 0.504 27 A N 0.663 123.508 122.820 0.041 0.000 2.346 27 A HA 0.499 4.819 4.320 -0.000 0.000 0.313 27 A C -0.859 176.755 177.584 0.050 0.000 1.140 27 A CA -0.976 51.095 52.037 0.057 0.000 0.826 27 A CB 0.905 19.956 19.000 0.086 0.000 1.332 27 A HN 0.306 nan 8.150 nan 0.000 0.457 28 K N 0.399 120.834 120.400 0.058 0.000 2.402 28 K HA 0.362 4.682 4.320 -0.000 0.000 0.265 28 K C -0.022 176.599 176.600 0.035 0.000 0.978 28 K CA 0.386 56.700 56.287 0.045 0.000 0.913 28 K CB 0.125 32.658 32.500 0.055 0.000 0.954 28 K HN 0.426 nan 8.250 nan 0.000 0.511 29 S N -0.080 115.635 115.700 0.025 0.000 2.638 29 S HA 0.666 5.136 4.470 -0.000 0.000 0.298 29 S C -0.881 173.729 174.600 0.015 0.000 1.111 29 S CA -0.990 57.221 58.200 0.018 0.000 1.027 29 S CB 1.393 64.604 63.200 0.019 0.000 1.064 29 S HN 0.324 nan 8.310 nan 0.000 0.525 30 V N 1.618 121.541 119.914 0.014 0.000 2.925 30 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 30 V C -0.693 175.432 176.094 0.052 0.000 1.104 30 V CA -0.929 61.388 62.300 0.028 0.000 0.954 30 V CB 1.553 33.375 31.823 -0.002 0.000 1.022 30 V HN 0.769 nan 8.190 nan 0.000 0.427 31 V N -0.201 119.757 119.914 0.073 0.000 2.876 31 V HA 1.072 5.192 4.120 -0.000 0.000 0.312 31 V C -0.284 175.860 176.094 0.082 0.000 1.085 31 V CA -0.845 61.500 62.300 0.074 0.000 0.945 31 V CB 1.737 33.574 31.823 0.023 0.000 1.017 31 V HN 1.570 nan 8.190 nan 0.000 0.428 32 A N 4.500 127.355 122.820 0.059 0.000 2.381 32 A HA 0.938 5.258 4.320 -0.000 0.000 0.299 32 A C -1.055 176.513 177.584 -0.027 0.000 1.049 32 A CA -0.556 51.422 52.037 -0.099 0.000 0.715 32 A CB 1.449 20.386 19.000 -0.106 0.000 1.222 32 A HN 2.137 nan 8.150 nan 0.000 0.428 33 L N 0.244 121.418 121.223 -0.081 0.000 2.409 33 L HA 0.999 5.338 4.340 -0.000 0.000 0.262 33 L C 0.002 176.906 176.870 0.057 0.000 0.992 33 L CA -0.763 54.108 54.840 0.051 0.000 0.817 33 L CB 1.525 43.572 42.059 -0.019 0.000 1.350 33 L HN 0.952 nan 8.230 nan 0.000 0.411 34 A N 2.056 124.975 122.820 0.164 0.000 2.407 34 A HA 0.655 4.975 4.320 -0.000 0.000 0.248 34 A C -0.761 176.970 177.584 0.245 0.000 1.082 34 A CA 0.336 52.472 52.037 0.165 0.000 0.785 34 A CB -0.101 18.996 19.000 0.161 0.000 1.020 34 A HN 1.331 nan 8.150 nan 0.000 0.489 35 Y N -2.248 118.066 120.300 0.023 0.000 2.689 35 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 35 Y C 0.759 176.670 175.900 0.019 0.000 1.208 35 Y CA -0.393 57.716 58.100 0.015 0.000 1.055 35 Y CB 0.805 39.240 38.460 -0.042 0.000 1.304 35 Y HN 0.725 nan 8.280 nan 0.000 0.455 36 A N 1.185 123.992 122.820 -0.022 0.000 1.940 36 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 36 A C 1.978 179.302 177.584 -0.433 0.000 1.176 36 A CA 2.102 54.062 52.037 -0.129 0.000 0.631 36 A CB -1.652 17.368 19.000 0.033 0.000 0.814 36 A HN 1.341 nan 8.150 nan 0.000 0.446 37 G N -1.920 106.322 108.800 -0.930 0.000 2.470 37 G HA2 0.300 4.260 3.960 -0.000 0.000 0.220 37 G HA3 0.300 4.260 3.960 -0.000 0.000 0.220 37 G C 1.122 175.249 174.900 -1.289 0.000 1.121 37 G CA 1.240 45.719 45.100 -1.034 0.000 0.766 37 G HN 1.630 nan 8.290 nan 0.000 0.553 38 G N -1.717 106.071 108.800 -1.688 0.000 2.145 38 G HA2 0.006 3.965 3.960 -0.000 0.000 0.203 38 G HA3 0.006 3.965 3.960 -0.000 0.000 0.203 38 G C -0.795 173.875 174.900 -0.382 0.000 1.096 38 G CA -0.081 44.614 45.100 -0.676 0.000 1.282 38 G HN 0.769 nan 8.290 nan 0.000 0.474 39 V N 1.225 121.112 119.914 -0.046 0.000 2.656 39 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 39 V C -0.605 175.523 176.094 0.057 0.000 1.051 39 V CA -0.491 61.825 62.300 0.026 0.000 0.893 39 V CB 1.568 33.312 31.823 -0.132 0.000 0.999 39 V HN 1.016 nan 8.190 nan 0.000 0.426 40 L N 4.567 125.736 121.223 -0.090 0.000 2.346 40 L HA 0.750 5.090 4.340 -0.000 0.000 0.276 40 L C -1.470 175.189 176.870 -0.352 0.000 1.006 40 L CA 0.046 54.785 54.840 -0.168 0.000 0.817 40 L CB 1.562 43.504 42.059 -0.195 0.000 1.272 40 L HN 0.460 nan 8.230 nan 0.000 0.421 41 F N 4.654 124.620 119.950 0.026 0.000 2.460 41 F HA 0.670 5.197 4.527 -0.000 0.000 0.341 41 F C -0.465 175.336 175.800 0.002 0.000 1.130 41 F CA -0.650 57.370 58.000 0.034 0.000 0.962 41 F CB 2.033 41.082 39.000 0.082 0.000 1.171 41 F HN 0.145 nan 8.300 nan 0.000 0.436 42 V N 2.808 122.820 119.914 0.164 0.000 2.638 42 V HA 0.909 5.029 4.120 -0.000 0.000 0.306 42 V C -0.623 175.518 176.094 0.079 0.000 1.052 42 V CA -0.902 61.449 62.300 0.085 0.000 0.885 42 V CB 1.606 33.438 31.823 0.015 0.000 0.999 42 V HN 0.861 nan 8.190 nan 0.000 0.424 43 A N 3.399 126.258 122.820 0.065 0.000 2.486 43 A HA 0.788 5.108 4.320 -0.000 0.000 0.300 43 A C -0.473 177.133 177.584 0.036 0.000 1.048 43 A CA -0.774 51.292 52.037 0.047 0.000 0.696 43 A CB 1.312 20.340 19.000 0.046 0.000 1.278 43 A HN 0.964 nan 8.150 nan 0.000 0.405 44 E N 1.906 122.123 120.200 0.028 0.000 2.257 44 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 44 E C -0.700 175.921 176.600 0.034 0.000 1.049 44 E CA -0.516 55.898 56.400 0.024 0.000 0.876 44 E CB 0.759 30.470 29.700 0.018 0.000 1.035 44 E HN 0.399 nan 8.360 nan 0.000 0.419 45 N N 4.733 123.452 118.700 0.032 0.000 2.599 45 N HA 0.126 4.866 4.740 -0.000 0.000 0.283 45 N C -2.208 173.316 175.510 0.024 0.000 1.160 45 N CA -1.927 51.146 53.050 0.038 0.000 0.869 45 N CB 1.760 40.281 38.487 0.055 0.000 1.448 45 N HN 0.256 nan 8.380 nan 0.000 0.535 46 P HA -0.061 nan 4.420 nan 0.000 0.216 46 P C 0.683 177.982 177.300 -0.001 0.000 1.153 46 P CA 0.597 63.700 63.100 0.005 0.000 0.844 46 P CB 0.315 32.015 31.700 0.000 0.000 0.787 47 S N -0.308 115.386 115.700 -0.009 0.000 2.579 47 S HA 0.059 4.529 4.470 -0.000 0.000 0.275 47 S C 1.318 175.912 174.600 -0.009 0.000 1.345 47 S CA -0.471 57.714 58.200 -0.024 0.000 1.031 47 S CB 0.418 63.582 63.200 -0.061 0.000 0.892 47 S HN 0.079 nan 8.310 nan 0.000 0.529 48 R N 1.731 122.224 120.500 -0.012 0.000 2.308 48 R HA 0.213 4.553 4.340 -0.000 0.000 0.202 48 R C 1.076 177.380 176.300 0.006 0.000 0.898 48 R CA 0.586 56.687 56.100 0.003 0.000 1.046 48 R CB -0.138 30.163 30.300 0.003 0.000 1.026 48 R HN 0.575 nan 8.270 nan 0.000 0.512 49 S N 0.313 116.003 115.700 -0.017 0.000 2.497 49 S HA 0.289 4.759 4.470 -0.000 0.000 0.218 49 S C 0.300 174.887 174.600 -0.021 0.000 1.023 49 S CA -0.205 57.986 58.200 -0.014 0.000 0.913 49 S CB 0.466 63.644 63.200 -0.036 0.000 0.800 49 S HN 0.155 nan 8.310 nan 0.000 0.505 50 L N 4.047 125.224 121.223 -0.076 0.000 2.262 50 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 50 L C 0.318 177.250 176.870 0.103 0.000 1.035 50 L CA -0.627 54.137 54.840 -0.127 0.000 0.820 50 L CB 0.717 42.459 42.059 -0.527 0.000 1.204 50 L HN 0.271 nan 8.230 nan 0.000 0.424 51 Q N 3.216 123.185 119.800 0.280 0.000 2.368 51 Q HA 0.300 4.640 4.340 -0.000 0.000 0.237 51 Q C -0.563 175.710 176.000 0.455 0.000 0.987 51 Q CA -0.447 55.543 55.803 0.311 0.000 0.896 51 Q CB 1.801 30.704 28.738 0.276 0.000 1.241 51 Q HN 0.597 nan 8.270 nan 0.000 0.485 52 K N 1.096 121.660 120.400 0.274 0.000 2.521 52 K HA 0.387 4.707 4.320 -0.000 0.000 0.213 52 K C -0.276 176.302 176.600 -0.036 0.000 1.223 52 K CA 0.003 56.359 56.287 0.115 0.000 1.013 52 K CB 1.000 33.516 32.500 0.026 0.000 1.017 52 K HN 0.557 nan 8.250 nan 0.000 0.591 53 I N 0.860 121.471 120.570 0.069 0.000 2.466 53 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 53 I C -0.647 175.544 176.117 0.125 0.000 1.026 53 I CA -0.550 60.748 61.300 -0.004 0.000 1.078 53 I CB 2.195 40.203 38.000 0.014 0.000 1.249 53 I HN -0.127 nan 8.210 nan 0.000 0.429 54 S N 3.294 118.984 115.700 -0.017 0.000 2.638 54 S HA 0.346 4.816 4.470 -0.000 0.000 0.274 54 S C -1.109 172.981 174.600 -0.850 0.000 1.157 54 S CA -0.746 57.257 58.200 -0.330 0.000 0.826 54 S CB 2.481 65.618 63.200 -0.105 0.000 1.139 54 S HN 0.653 nan 8.310 nan 0.000 0.474 55 E N 0.767 120.286 120.200 -1.135 0.000 2.249 55 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 55 E C -0.089 176.331 176.600 -0.300 0.000 1.016 55 E CA -0.288 55.594 56.400 -0.863 0.000 0.830 55 E CB 0.558 29.824 29.700 -0.725 0.000 1.081 55 E HN 0.510 nan 8.360 nan 0.000 0.395 56 L N 3.463 124.632 121.223 -0.090 0.000 2.347 56 L HA 0.234 4.573 4.340 -0.000 0.000 0.196 56 L C 0.152 177.135 176.870 0.188 0.000 1.072 56 L CA 0.169 55.029 54.840 0.034 0.000 0.817 56 L CB 0.304 42.431 42.059 0.113 0.000 1.029 56 L HN 0.592 nan 8.230 nan 0.000 0.478 57 Y N -0.648 119.666 120.300 0.023 0.000 2.889 57 Y HA 0.161 4.711 4.550 -0.000 0.000 0.317 57 Y C 0.658 176.606 175.900 0.079 0.000 1.414 57 Y CA -1.127 57.004 58.100 0.052 0.000 1.091 57 Y CB 0.597 39.103 38.460 0.077 0.000 1.358 57 Y HN -0.061 nan 8.280 nan 0.000 0.487 58 D N 0.398 120.665 120.400 -0.221 0.000 2.177 58 D HA -0.196 4.443 4.640 -0.000 0.000 0.189 58 D C 0.794 177.149 176.300 0.091 0.000 1.002 58 D CA 1.952 55.909 54.000 -0.073 0.000 0.845 58 D CB 0.046 40.812 40.800 -0.056 0.000 0.960 58 D HN 0.400 nan 8.370 nan 0.000 0.447 59 R N -0.122 120.453 120.500 0.126 0.000 2.633 59 R HA 0.298 4.638 4.340 -0.000 0.000 0.348 59 R C -0.540 175.857 176.300 0.161 0.000 1.100 59 R CA -0.063 56.096 56.100 0.098 0.000 1.068 59 R CB 1.435 31.690 30.300 -0.076 0.000 1.351 59 R HN 0.002 nan 8.270 nan 0.000 0.575 60 V N 0.386 120.433 119.914 0.221 0.000 2.525 60 V HA 0.555 4.675 4.120 -0.000 0.000 0.299 60 V C 0.269 176.516 176.094 0.255 0.000 1.034 60 V CA -0.898 61.552 62.300 0.250 0.000 0.863 60 V CB 1.868 33.840 31.823 0.249 0.000 0.999 60 V HN 0.345 nan 8.190 nan 0.000 0.423 61 G N 2.754 111.753 108.800 0.332 0.000 2.471 61 G HA2 0.756 4.715 3.960 -0.000 0.000 0.332 61 G HA3 0.756 4.715 3.960 -0.000 0.000 0.332 61 G C -1.690 173.368 174.900 0.262 0.000 1.176 61 G CA -0.570 44.701 45.100 0.285 0.000 0.949 61 G HN 0.537 nan 8.290 nan 0.000 0.488 62 F N 0.655 120.501 119.950 -0.173 0.000 2.556 62 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 62 F C -0.296 175.285 175.800 -0.366 0.000 1.106 62 F CA -0.782 57.115 58.000 -0.172 0.000 0.911 62 F CB 2.130 41.071 39.000 -0.097 0.000 1.190 62 F HN 0.744 nan 8.300 nan 0.000 0.448 63 A N 4.156 126.474 122.820 -0.836 0.000 2.455 63 A HA 0.977 5.296 4.320 -0.000 0.000 0.300 63 A C -1.706 175.298 177.584 -0.965 0.000 1.040 63 A CA -0.108 51.488 52.037 -0.734 0.000 0.697 63 A CB 1.335 20.155 19.000 -0.301 0.000 1.265 63 A HN 1.580 nan 8.150 nan 0.000 0.407 64 A N 0.412 122.691 122.820 -0.902 0.000 2.594 64 A HA 1.004 5.324 4.320 -0.000 0.000 0.291 64 A C -0.530 176.587 177.584 -0.779 0.000 1.105 64 A CA -0.067 51.421 52.037 -0.916 0.000 0.694 64 A CB 1.463 19.757 19.000 -1.178 0.000 1.291 64 A HN 2.572 nan 8.150 nan 0.000 0.410 65 A N -0.250 122.289 122.820 -0.468 0.000 2.422 65 A HA 0.991 5.311 4.320 -0.000 0.000 0.302 65 A C 0.185 177.795 177.584 0.043 0.000 1.041 65 A CA 0.265 52.196 52.037 -0.177 0.000 0.708 65 A CB 1.212 20.166 19.000 -0.077 0.000 1.257 65 A HN 2.833 nan 8.150 nan 0.000 0.414 66 G N 0.662 109.606 108.800 0.239 0.000 2.291 66 G HA2 0.233 4.193 3.960 -0.000 0.000 0.249 66 G HA3 0.233 4.193 3.960 -0.000 0.000 0.249 66 G C -0.770 174.321 174.900 0.319 0.000 1.340 66 G CA -0.410 44.845 45.100 0.257 0.000 1.017 66 G HN 0.840 nan 8.290 nan 0.000 0.470 67 K N 0.418 120.914 120.400 0.159 0.000 2.383 67 K HA 0.417 4.737 4.320 -0.000 0.000 0.286 67 K C 1.187 177.648 176.600 -0.232 0.000 1.051 67 K CA -0.324 55.968 56.287 0.009 0.000 0.974 67 K CB 0.256 32.706 32.500 -0.082 0.000 0.968 67 K HN 0.407 nan 8.250 nan 0.000 0.475 68 F N 5.233 124.885 119.950 -0.497 0.000 2.025 68 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 68 F C 1.701 177.019 175.800 -0.803 0.000 1.132 68 F CA 2.685 60.051 58.000 -1.056 0.000 1.191 68 F CB -0.484 38.218 39.000 -0.496 0.000 0.963 68 F HN 0.860 nan 8.300 nan 0.000 0.481 69 N N -0.551 117.923 118.700 -0.378 0.000 2.184 69 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 69 N C 1.500 176.750 175.510 -0.434 0.000 1.011 69 N CA 1.869 54.702 53.050 -0.362 0.000 0.867 69 N CB -0.650 37.758 38.487 -0.131 0.000 0.993 69 N HN 0.554 nan 8.380 nan 0.000 0.433 70 E N -0.463 119.449 120.200 -0.480 0.000 2.112 70 E HA -0.074 4.275 4.350 -0.000 0.000 0.190 70 E C 1.242 177.734 176.600 -0.181 0.000 0.979 70 E CA 1.040 57.139 56.400 -0.502 0.000 0.814 70 E CB -0.099 29.083 29.700 -0.863 0.000 0.762 70 E HN 0.726 nan 8.360 nan 0.000 0.460 71 F N -0.178 119.687 119.950 -0.142 0.000 2.743 71 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 71 F C 1.450 177.215 175.800 -0.058 0.000 1.131 71 F CA 0.286 58.289 58.000 0.005 0.000 1.426 71 F CB -0.336 38.698 39.000 0.056 0.000 1.116 71 F HN -0.158 nan 8.300 nan 0.000 0.583 72 D N 0.707 120.869 120.400 -0.397 0.000 2.123 72 D HA -0.195 4.444 4.640 -0.000 0.000 0.200 72 D C 2.078 178.284 176.300 -0.158 0.000 0.976 72 D CA 1.271 55.042 54.000 -0.381 0.000 0.831 72 D CB -0.342 39.929 40.800 -0.883 0.000 0.974 72 D HN 0.182 nan 8.370 nan 0.000 0.469 73 N N -0.195 118.430 118.700 -0.125 0.000 2.061 73 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 73 N C 1.544 177.100 175.510 0.076 0.000 1.030 73 N CA 0.790 53.840 53.050 0.001 0.000 0.856 73 N CB -0.139 38.394 38.487 0.077 0.000 1.023 73 N HN 0.189 nan 8.380 nan 0.000 0.424 74 L N 1.402 122.721 121.223 0.160 0.000 2.291 74 L HA 0.036 4.376 4.340 -0.000 0.000 0.214 74 L C 2.421 179.337 176.870 0.077 0.000 1.120 74 L CA 0.879 55.856 54.840 0.228 0.000 0.799 74 L CB -0.814 41.425 42.059 0.299 0.000 0.925 74 L HN 0.163 nan 8.230 nan 0.000 0.446 75 R N -0.491 119.916 120.500 -0.155 0.000 2.062 75 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 75 R C 2.362 178.515 176.300 -0.245 0.000 1.128 75 R CA 0.859 56.629 56.100 -0.549 0.000 0.960 75 R CB 0.050 30.054 30.300 -0.493 0.000 0.855 75 R HN 0.231 nan 8.270 nan 0.000 0.432 76 R N -0.525 119.903 120.500 -0.120 0.000 2.080 76 R HA -0.102 4.237 4.340 -0.000 0.000 0.236 76 R C 2.350 178.630 176.300 -0.032 0.000 1.137 76 R CA 1.560 57.621 56.100 -0.064 0.000 0.943 76 R CB -0.684 29.592 30.300 -0.039 0.000 0.846 76 R HN 0.366 nan 8.270 nan 0.000 0.431 77 G N -0.183 108.615 108.800 -0.002 0.000 2.470 77 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.220 77 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.220 77 G C 1.382 176.274 174.900 -0.014 0.000 1.121 77 G CA 0.805 45.911 45.100 0.009 0.000 0.766 77 G HN 0.473 nan 8.290 nan 0.000 0.553 78 G N 0.709 109.485 108.800 -0.039 0.000 2.430 78 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 78 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 78 G C 1.696 176.595 174.900 -0.002 0.000 1.146 78 G CA 0.380 45.416 45.100 -0.106 0.000 0.793 78 G HN 0.425 nan 8.290 nan 0.000 0.537 79 I N 0.356 120.914 120.570 -0.020 0.000 2.252 79 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 79 I C 3.003 179.138 176.117 0.030 0.000 1.102 79 I CA 1.072 62.378 61.300 0.011 0.000 1.385 79 I CB -0.127 37.859 38.000 -0.023 0.000 1.064 79 I HN 0.220 nan 8.210 nan 0.000 0.414 80 Q N -0.201 119.612 119.800 0.021 0.000 2.124 80 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 80 Q C 2.168 178.179 176.000 0.018 0.000 0.977 80 Q CA 1.831 57.642 55.803 0.014 0.000 0.850 80 Q CB -0.247 28.500 28.738 0.015 0.000 0.901 80 Q HN 0.487 nan 8.270 nan 0.000 0.429 81 F N 0.938 120.825 119.950 -0.104 0.000 2.146 81 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 81 F C 2.103 177.818 175.800 -0.141 0.000 1.096 81 F CA 1.234 59.160 58.000 -0.123 0.000 1.275 81 F CB -0.192 38.700 39.000 -0.180 0.000 1.008 81 F HN -0.007 nan 8.300 nan 0.000 0.480 82 A N 0.002 122.800 122.820 -0.037 0.000 1.873 82 A HA -0.151 4.168 4.320 -0.000 0.000 0.215 82 A C 1.952 179.301 177.584 -0.391 0.000 1.186 82 A CA 1.856 53.720 52.037 -0.288 0.000 0.616 82 A CB -1.024 17.862 19.000 -0.190 0.000 0.823 82 A HN 0.408 nan 8.150 nan 0.000 0.442 83 D N -0.464 119.883 120.400 -0.087 0.000 2.117 83 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 83 D C 2.035 178.320 176.300 -0.024 0.000 0.987 83 D CA 1.884 55.922 54.000 0.062 0.000 0.829 83 D CB -0.626 40.217 40.800 0.071 0.000 0.961 83 D HN 0.389 nan 8.370 nan 0.000 0.460 84 T N 0.875 115.358 114.554 -0.119 0.000 2.746 84 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 84 T C 1.879 176.496 174.700 -0.139 0.000 1.039 84 T CA 0.818 62.848 62.100 -0.116 0.000 1.142 84 T CB 0.088 68.858 68.868 -0.163 0.000 0.866 84 T HN 0.107 nan 8.240 nan 0.000 0.444 85 R N 0.650 120.966 120.500 -0.306 0.000 2.148 85 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 85 R C 2.772 179.060 176.300 -0.019 0.000 1.088 85 R CA 1.057 57.039 56.100 -0.195 0.000 0.985 85 R CB -0.869 29.187 30.300 -0.407 0.000 0.880 85 R HN 0.457 nan 8.270 nan 0.000 0.451 86 G N -0.280 108.474 108.800 -0.077 0.000 2.448 86 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 86 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 86 G C 1.244 176.239 174.900 0.158 0.000 1.135 86 G CA 0.154 45.303 45.100 0.081 0.000 0.784 86 G HN 0.285 nan 8.290 nan 0.000 0.543 87 Y N 1.617 121.907 120.300 -0.017 0.000 2.231 87 Y HA 0.287 4.837 4.550 -0.000 0.000 0.294 87 Y C 2.812 178.642 175.900 -0.117 0.000 1.120 87 Y CA 0.882 58.957 58.100 -0.041 0.000 1.141 87 Y CB -0.241 38.188 38.460 -0.052 0.000 1.022 87 Y HN 0.197 nan 8.280 nan 0.000 0.523 88 A N -1.177 121.541 122.820 -0.171 0.000 2.015 88 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 88 A C 0.759 177.893 177.584 -0.751 0.000 1.163 88 A CA 1.471 53.213 52.037 -0.492 0.000 0.646 88 A CB -0.630 18.036 19.000 -0.556 0.000 0.806 88 A HN 0.558 nan 8.150 nan 0.000 0.448 89 Y N -1.873 118.363 120.300 -0.106 0.000 2.518 89 Y HA 0.529 5.078 4.550 -0.001 0.000 0.150 89 Y C 0.015 175.875 175.900 -0.067 0.000 1.318 89 Y CA -0.457 57.592 58.100 -0.084 0.000 1.605 89 Y CB 0.086 38.505 38.460 -0.068 0.000 1.099 89 Y HN 0.162 nan 8.280 nan 0.000 0.380 90 D N -1.410 119.103 120.400 0.188 0.000 2.645 90 D HA 0.351 4.991 4.640 -0.000 0.000 0.228 90 D C 0.309 176.699 176.300 0.151 0.000 1.148 90 D CA -0.516 53.550 54.000 0.111 0.000 0.860 90 D CB 1.577 42.421 40.800 0.073 0.000 1.548 90 D HN 0.246 nan 8.370 nan 0.000 0.460 91 R N 0.928 121.542 120.500 0.190 0.000 2.133 91 R HA -0.186 4.154 4.340 -0.000 0.000 0.247 91 R C 1.417 177.901 176.300 0.305 0.000 1.151 91 R CA 1.141 57.443 56.100 0.338 0.000 0.971 91 R CB -0.128 30.328 30.300 0.261 0.000 0.866 91 R HN 0.243 nan 8.270 nan 0.000 0.447 92 R N 0.785 121.377 120.500 0.152 0.000 2.339 92 R HA -0.043 4.297 4.340 -0.000 0.000 0.199 92 R C 0.810 177.174 176.300 0.106 0.000 1.018 92 R CA 0.900 57.052 56.100 0.086 0.000 1.036 92 R CB 0.020 30.285 30.300 -0.059 0.000 0.899 92 R HN 0.243 nan 8.270 nan 0.000 0.473 93 D N -1.046 119.407 120.400 0.088 0.000 2.360 93 D HA 0.023 4.662 4.640 -0.000 0.000 0.210 93 D C -0.357 175.945 176.300 0.003 0.000 1.047 93 D CA 0.262 54.273 54.000 0.017 0.000 0.854 93 D CB 0.589 41.361 40.800 -0.047 0.000 0.936 93 D HN -0.062 nan 8.370 nan 0.000 0.514 94 V N 2.181 122.114 119.914 0.032 0.000 2.455 94 V HA 0.169 4.289 4.120 -0.000 0.000 0.273 94 V C 0.788 176.923 176.094 0.068 0.000 1.045 94 V CA 0.043 62.316 62.300 -0.045 0.000 0.976 94 V CB 1.092 32.730 31.823 -0.309 0.000 0.993 94 V HN 0.142 nan 8.190 nan 0.000 0.475 95 T N 1.535 116.122 114.554 0.056 0.000 2.930 95 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 95 T C 1.180 175.925 174.700 0.076 0.000 1.052 95 T CA 0.000 62.151 62.100 0.084 0.000 1.017 95 T CB 1.908 70.817 68.868 0.067 0.000 1.137 95 T HN 0.594 nan 8.240 nan 0.000 0.511 96 G N 0.274 109.138 108.800 0.107 0.000 2.402 96 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 96 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 96 G C 1.448 176.311 174.900 -0.062 0.000 1.162 96 G CA 0.521 45.690 45.100 0.115 0.000 0.777 96 G HN 0.836 nan 8.290 nan 0.000 0.539 97 R N 0.204 120.658 120.500 -0.077 0.000 2.103 97 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 97 R C 2.643 178.792 176.300 -0.252 0.000 1.142 97 R CA 2.025 57.946 56.100 -0.299 0.000 0.960 97 R CB -0.294 29.962 30.300 -0.074 0.000 0.858 97 R HN 0.464 nan 8.270 nan 0.000 0.439 98 Q N -0.219 119.516 119.800 -0.108 0.000 2.079 98 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 98 Q C 2.144 178.029 176.000 -0.192 0.000 0.974 98 Q CA 0.986 56.742 55.803 -0.079 0.000 0.840 98 Q CB 0.005 28.788 28.738 0.074 0.000 0.898 98 Q HN 0.264 nan 8.270 nan 0.000 0.430 99 L N 0.266 121.399 121.223 -0.150 0.000 2.083 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 99 L C 2.288 178.997 176.870 -0.268 0.000 1.083 99 L CA 1.748 56.419 54.840 -0.281 0.000 0.752 99 L CB -1.505 40.521 42.059 -0.054 0.000 0.899 99 L HN 0.224 nan 8.230 nan 0.000 0.433 100 A N -0.189 122.527 122.820 -0.174 0.000 1.873 100 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 100 A C 2.156 179.651 177.584 -0.149 0.000 1.186 100 A CA 1.674 53.636 52.037 -0.125 0.000 0.616 100 A CB -0.656 18.048 19.000 -0.493 0.000 0.823 100 A HN 0.440 nan 8.150 nan 0.000 0.442 101 N N 0.411 118.967 118.700 -0.239 0.000 2.149 101 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 101 N C 1.663 177.045 175.510 -0.214 0.000 1.019 101 N CA 1.825 54.759 53.050 -0.193 0.000 0.857 101 N CB -0.312 38.067 38.487 -0.180 0.000 0.997 101 N HN 0.224 nan 8.380 nan 0.000 0.426 102 V N 0.289 119.983 119.914 -0.367 0.000 2.358 102 V HA -0.192 3.927 4.120 -0.000 0.000 0.246 102 V C 1.849 177.761 176.094 -0.304 0.000 1.047 102 V CA 1.275 63.282 62.300 -0.489 0.000 1.035 102 V CB -0.821 30.396 31.823 -1.010 0.000 0.658 102 V HN 0.216 nan 8.190 nan 0.000 0.452 103 Y N 0.860 121.040 120.300 -0.200 0.000 2.224 103 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 103 Y C 2.535 178.383 175.900 -0.087 0.000 1.146 103 Y CA 0.895 58.933 58.100 -0.103 0.000 1.182 103 Y CB -1.169 37.271 38.460 -0.034 0.000 0.983 103 Y HN 0.185 nan 8.280 nan 0.000 0.524 104 A N -0.301 122.555 122.820 0.060 0.000 1.865 104 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 104 A C 2.159 179.728 177.584 -0.025 0.000 1.191 104 A CA 2.087 54.121 52.037 -0.004 0.000 0.623 104 A CB -0.867 18.109 19.000 -0.040 0.000 0.826 104 A HN 0.426 nan 8.150 nan 0.000 0.444 105 Q N -0.779 118.989 119.800 -0.052 0.000 2.096 105 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 105 Q C 2.208 178.186 176.000 -0.038 0.000 0.982 105 Q CA 2.388 58.159 55.803 -0.054 0.000 0.850 105 Q CB -0.414 28.275 28.738 -0.082 0.000 0.901 105 Q HN 0.738 nan 8.270 nan 0.000 0.422 106 T N 0.229 114.763 114.554 -0.035 0.000 2.701 106 T HA -0.093 4.256 4.350 -0.000 0.000 0.263 106 T C 1.745 176.429 174.700 -0.026 0.000 1.040 106 T CA 1.096 63.179 62.100 -0.028 0.000 1.147 106 T CB -0.307 68.563 68.868 0.003 0.000 0.865 106 T HN 0.174 nan 8.240 nan 0.000 0.426 107 L N 0.918 122.148 121.223 0.010 0.000 2.046 107 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 107 L C 3.069 179.970 176.870 0.050 0.000 1.077 107 L CA 1.353 56.204 54.840 0.019 0.000 0.747 107 L CB -1.084 41.004 42.059 0.048 0.000 0.896 107 L HN 0.393 nan 8.230 nan 0.000 0.432 108 G N -0.899 107.911 108.800 0.017 0.000 2.469 108 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.220 108 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.220 108 G C 1.576 176.530 174.900 0.090 0.000 1.136 108 G CA 1.528 46.648 45.100 0.033 0.000 0.759 108 G HN 0.310 nan 8.290 nan 0.000 0.562 109 T N 0.941 115.519 114.554 0.041 0.000 2.851 109 T HA 0.079 4.429 4.350 -0.000 0.000 0.262 109 T C 2.418 177.138 174.700 0.033 0.000 1.043 109 T CA 0.616 62.736 62.100 0.033 0.000 1.140 109 T CB -0.080 68.786 68.868 -0.003 0.000 0.872 109 T HN 0.246 nan 8.240 nan 0.000 0.446 110 I N 0.576 121.142 120.570 -0.007 0.000 2.163 110 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 110 I C 2.138 178.291 176.117 0.061 0.000 1.085 110 I CA 1.404 62.672 61.300 -0.052 0.000 1.347 110 I CB -0.430 37.421 38.000 -0.249 0.000 1.044 110 I HN 0.148 nan 8.210 nan 0.000 0.408 111 F N 1.750 121.700 119.950 0.000 0.000 2.120 111 F HA -0.290 4.236 4.527 -0.000 0.000 0.300 111 F C 2.521 178.350 175.800 0.048 0.000 1.095 111 F CA 2.203 60.238 58.000 0.058 0.000 1.249 111 F CB -0.445 38.601 39.000 0.076 0.000 0.995 111 F HN -0.036 nan 8.300 nan 0.000 0.480 112 T N -0.663 113.976 114.554 0.141 0.000 2.978 112 T HA -0.045 4.304 4.350 -0.000 0.000 0.262 112 T C 1.515 176.209 174.700 -0.010 0.000 1.063 112 T CA 1.293 63.425 62.100 0.053 0.000 1.140 112 T CB -0.000 68.938 68.868 0.116 0.000 0.886 112 T HN 0.241 nan 8.240 nan 0.000 0.470 113 E N 0.244 120.443 120.200 -0.003 0.000 2.434 113 E HA 0.206 4.556 4.350 -0.000 0.000 0.207 113 E C 0.871 177.462 176.600 -0.015 0.000 0.929 113 E CA 0.075 56.470 56.400 -0.009 0.000 1.001 113 E CB 0.195 29.896 29.700 0.002 0.000 1.016 113 E HN 0.393 nan 8.360 nan 0.000 0.502 114 Q N 0.321 120.111 119.800 -0.018 0.000 2.471 114 Q HA 0.287 4.627 4.340 -0.000 0.000 0.223 114 Q C 1.143 177.137 176.000 -0.010 0.000 1.045 114 Q CA 0.272 56.075 55.803 -0.001 0.000 0.956 114 Q CB 1.047 29.800 28.738 0.025 0.000 1.249 114 Q HN 0.090 nan 8.270 nan 0.000 0.549 115 A N 1.481 124.306 122.820 0.009 0.000 1.898 115 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 115 A C 0.831 178.407 177.584 -0.013 0.000 1.181 115 A CA 1.444 53.480 52.037 -0.002 0.000 0.620 115 A CB 0.125 19.130 19.000 0.009 0.000 0.819 115 A HN 0.528 nan 8.150 nan 0.000 0.442 116 K N -0.013 120.397 120.400 0.017 0.000 2.371 116 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 116 K C -3.092 173.553 176.600 0.075 0.000 0.934 116 K CA -2.338 53.963 56.287 0.023 0.000 0.798 116 K CB 2.336 34.859 32.500 0.038 0.000 1.204 116 K HN 0.022 nan 8.250 nan 0.000 0.427 117 P HA 0.109 nan 4.420 nan 0.000 0.282 117 P C -1.052 176.467 177.300 0.365 0.000 1.287 117 P CA -0.412 62.801 63.100 0.189 0.000 0.792 117 P CB 0.425 32.226 31.700 0.169 0.000 1.163 118 Y N -0.017 120.391 120.300 0.180 0.000 2.336 118 Y HA 0.140 4.689 4.550 -0.000 0.000 0.335 118 Y C 1.031 177.025 175.900 0.155 0.000 1.046 118 Y CA -0.306 57.883 58.100 0.149 0.000 1.198 118 Y CB 0.190 38.743 38.460 0.156 0.000 1.182 118 Y HN 0.308 nan 8.280 nan 0.000 0.502 119 E N 3.714 123.991 120.200 0.129 0.000 1.972 119 E HA 0.334 4.684 4.350 -0.000 0.000 0.292 119 E C -0.786 175.891 176.600 0.128 0.000 1.193 119 E CA -0.294 56.155 56.400 0.082 0.000 1.228 119 E CB -0.003 29.706 29.700 0.015 0.000 1.167 119 E HN 0.381 nan 8.360 nan 0.000 0.479 120 V N -1.355 118.688 119.914 0.215 0.000 3.178 120 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 120 V C -1.017 175.189 176.094 0.187 0.000 1.262 120 V CA -1.060 61.366 62.300 0.209 0.000 1.030 120 V CB 2.423 34.404 31.823 0.263 0.000 1.074 120 V HN 0.289 nan 8.190 nan 0.000 0.438 121 E N 1.691 121.940 120.200 0.082 0.000 2.292 121 E HA 0.811 5.161 4.350 -0.000 0.000 0.272 121 E C -1.683 174.852 176.600 -0.108 0.000 0.881 121 E CA -0.794 55.624 56.400 0.031 0.000 0.754 121 E CB 2.195 31.924 29.700 0.048 0.000 1.201 121 E HN 0.911 nan 8.360 nan 0.000 0.425 122 L N 0.841 121.980 121.223 -0.141 0.000 2.409 122 L HA 0.765 5.105 4.340 -0.000 0.000 0.255 122 L C -1.234 175.520 176.870 -0.194 0.000 1.027 122 L CA -1.034 53.633 54.840 -0.288 0.000 0.834 122 L CB 1.491 43.273 42.059 -0.462 0.000 1.426 122 L HN 0.558 nan 8.230 nan 0.000 0.411 123 C N 1.090 120.234 119.300 -0.259 0.000 2.441 123 C HA 0.896 5.356 4.460 -0.000 0.000 0.318 123 C C -0.598 174.417 174.990 0.041 0.000 1.222 123 C CA -0.334 58.659 59.018 -0.042 0.000 1.474 123 C CB 1.174 28.948 27.740 0.056 0.000 2.125 123 C HN 0.660 nan 8.230 nan 0.000 0.479 124 V N 5.790 125.833 119.914 0.215 0.000 2.409 124 V HA 0.777 4.897 4.120 -0.000 0.000 0.291 124 V C 0.432 176.756 176.094 0.384 0.000 1.020 124 V CA -0.056 62.441 62.300 0.327 0.000 0.848 124 V CB 1.313 33.341 31.823 0.341 0.000 0.990 124 V HN 1.131 nan 8.190 nan 0.000 0.430 125 A N 4.279 127.345 122.820 0.410 0.000 2.350 125 A HA 0.884 5.204 4.320 -0.000 0.000 0.324 125 A C -0.593 177.175 177.584 0.307 0.000 1.118 125 A CA -0.608 51.641 52.037 0.352 0.000 0.783 125 A CB 1.523 20.755 19.000 0.386 0.000 1.236 125 A HN 0.802 nan 8.150 nan 0.000 0.457 126 E N 1.432 121.761 120.200 0.215 0.000 2.260 126 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 126 E C -0.878 175.770 176.600 0.080 0.000 0.887 126 E CA -0.665 55.832 56.400 0.161 0.000 0.777 126 E CB 1.770 31.567 29.700 0.162 0.000 1.205 126 E HN 0.750 nan 8.360 nan 0.000 0.414 127 V N 1.071 121.018 119.914 0.055 0.000 3.234 127 V HA 0.889 5.009 4.120 -0.000 0.000 0.317 127 V C 0.444 176.507 176.094 -0.051 0.000 1.081 127 V CA -0.475 61.825 62.300 -0.000 0.000 1.037 127 V CB 1.188 33.014 31.823 0.006 0.000 1.148 127 V HN 0.766 nan 8.190 nan 0.000 0.453 128 A N 0.425 123.214 122.820 -0.052 0.000 2.346 128 A HA 0.422 4.741 4.320 -0.000 0.000 0.252 128 A C 0.326 177.872 177.584 -0.064 0.000 1.089 128 A CA -0.395 51.608 52.037 -0.057 0.000 0.797 128 A CB -0.307 18.685 19.000 -0.013 0.000 1.047 128 A HN 1.002 nan 8.150 nan 0.000 0.494 129 H N -0.760 118.351 119.070 0.069 0.000 2.615 129 H HA 0.077 4.632 4.556 -0.000 0.000 0.363 129 H C -0.529 174.860 175.328 0.103 0.000 1.148 129 H CA 0.424 56.533 56.048 0.102 0.000 1.401 129 H CB 0.368 30.189 29.762 0.099 0.000 1.461 129 H HN 0.640 nan 8.280 nan 0.000 0.588 130 Y N 0.940 121.340 120.300 0.166 0.000 2.865 130 Y HA -0.058 4.492 4.550 -0.000 0.000 0.338 130 Y C 1.423 177.371 175.900 0.079 0.000 1.269 130 Y CA 1.777 59.934 58.100 0.094 0.000 1.585 130 Y CB -0.289 38.219 38.460 0.079 0.000 1.224 130 Y HN 0.970 nan 8.280 nan 0.000 0.554 131 G N 3.533 112.062 108.800 -0.451 0.000 2.299 131 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 131 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 131 G C 0.311 175.150 174.900 -0.101 0.000 1.027 131 G CA 0.224 45.158 45.100 -0.277 0.000 0.619 131 G HN 0.616 nan 8.290 nan 0.000 0.513 132 E N 0.701 120.889 120.200 -0.020 0.000 2.376 132 E HA 0.511 4.861 4.350 -0.000 0.000 0.254 132 E C 0.140 176.726 176.600 -0.023 0.000 1.213 132 E CA 0.408 56.814 56.400 0.009 0.000 0.945 132 E CB 0.475 30.218 29.700 0.072 0.000 1.057 132 E HN 0.471 nan 8.360 nan 0.000 0.479 133 T N -0.818 113.728 114.554 -0.013 0.000 3.009 133 T HA 0.433 4.783 4.350 -0.000 0.000 0.346 133 T C -0.612 174.079 174.700 -0.014 0.000 1.092 133 T CA -0.968 61.117 62.100 -0.025 0.000 1.080 133 T CB 0.530 69.381 68.868 -0.028 0.000 1.037 133 T HN 0.370 nan 8.240 nan 0.000 0.487 134 K N 2.484 122.874 120.400 -0.017 0.000 2.422 134 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 134 K C -0.472 176.110 176.600 -0.031 0.000 0.933 134 K CA -0.955 55.324 56.287 -0.013 0.000 0.798 134 K CB 1.835 34.339 32.500 0.006 0.000 1.238 134 K HN 0.504 nan 8.250 nan 0.000 0.428 135 R N 3.477 123.956 120.500 -0.035 0.000 2.489 135 R HA 0.138 4.478 4.340 -0.000 0.000 0.287 135 R C -2.200 174.065 176.300 -0.059 0.000 1.053 135 R CA -1.477 54.591 56.100 -0.053 0.000 1.036 135 R CB -0.151 30.110 30.300 -0.065 0.000 0.966 135 R HN 0.420 nan 8.270 nan 0.000 0.432 136 P HA -0.083 nan 4.420 nan 0.000 0.270 136 P C -0.724 176.529 177.300 -0.079 0.000 1.221 136 P CA 0.311 63.377 63.100 -0.057 0.000 0.788 136 P CB 0.557 32.220 31.700 -0.062 0.000 0.904 137 E N 0.302 120.466 120.200 -0.060 0.000 2.266 137 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 137 E C -1.025 175.482 176.600 -0.155 0.000 0.879 137 E CA -0.611 55.698 56.400 -0.151 0.000 0.762 137 E CB 1.377 31.037 29.700 -0.066 0.000 1.199 137 E HN 0.240 nan 8.360 nan 0.000 0.422 138 L N 2.553 123.566 121.223 -0.350 0.000 2.408 138 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 138 L C -1.391 175.241 176.870 -0.397 0.000 0.986 138 L CA -0.841 53.877 54.840 -0.203 0.000 0.820 138 L CB 1.216 43.200 42.059 -0.126 0.000 1.303 138 L HN 0.524 nan 8.230 nan 0.000 0.411 139 Y N 1.034 121.351 120.300 0.029 0.000 2.477 139 Y HA 0.627 5.177 4.550 -0.000 0.000 0.347 139 Y C -0.367 175.537 175.900 0.007 0.000 0.981 139 Y CA -0.723 57.386 58.100 0.014 0.000 1.033 139 Y CB 2.389 40.870 38.460 0.036 0.000 1.245 139 Y HN 0.456 nan 8.280 nan 0.000 0.455 140 R N 2.570 123.153 120.500 0.138 0.000 2.637 140 R HA 0.802 5.142 4.340 -0.000 0.000 0.291 140 R C -2.060 174.266 176.300 0.043 0.000 0.963 140 R CA -0.720 55.413 56.100 0.056 0.000 0.901 140 R CB 1.003 31.311 30.300 0.013 0.000 1.160 140 R HN 0.700 nan 8.270 nan 0.000 0.457 141 I N 3.014 123.585 120.570 0.002 0.000 2.447 141 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 141 I C 0.428 176.510 176.117 -0.058 0.000 1.023 141 I CA -0.362 60.924 61.300 -0.023 0.000 1.083 141 I CB 2.055 40.054 38.000 -0.001 0.000 1.245 141 I HN 0.725 nan 8.210 nan 0.000 0.434 142 T N 2.099 116.579 114.554 -0.123 0.000 2.816 142 T HA 0.251 4.601 4.350 -0.000 0.000 0.282 142 T C 1.345 175.918 174.700 -0.212 0.000 0.993 142 T CA -0.075 61.896 62.100 -0.214 0.000 0.994 142 T CB 0.526 69.123 68.868 -0.450 0.000 1.025 142 T HN 0.566 nan 8.240 nan 0.000 0.529 143 Y N -0.169 120.126 120.300 -0.009 0.000 2.224 143 Y HA -0.022 4.528 4.550 -0.000 0.000 0.289 143 Y C 2.148 177.999 175.900 -0.082 0.000 1.146 143 Y CA 1.404 59.536 58.100 0.052 0.000 1.182 143 Y CB -1.109 37.426 38.460 0.125 0.000 0.983 143 Y HN 0.721 nan 8.280 nan 0.000 0.524 144 D N 0.504 120.307 120.400 -0.995 0.000 2.218 144 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 144 D C 2.026 177.997 176.300 -0.548 0.000 0.976 144 D CA 2.117 55.501 54.000 -1.028 0.000 0.853 144 D CB -0.488 39.688 40.800 -1.039 0.000 0.939 144 D HN 0.631 nan 8.370 nan 0.000 0.481 145 G N -1.070 107.522 108.800 -0.347 0.000 2.179 145 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 145 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 145 G C 0.320 175.122 174.900 -0.163 0.000 0.990 145 G CA 0.261 45.254 45.100 -0.179 0.000 0.646 145 G HN 0.376 nan 8.290 nan 0.000 0.517 146 S N 0.055 115.621 115.700 -0.223 0.000 2.562 146 S HA 0.558 5.028 4.470 -0.000 0.000 0.281 146 S C 0.250 174.790 174.600 -0.100 0.000 1.333 146 S CA 0.155 58.260 58.200 -0.159 0.000 1.052 146 S CB 1.457 64.544 63.200 -0.188 0.000 0.884 146 S HN 0.665 nan 8.310 nan 0.000 0.506 147 I N 2.139 122.678 120.570 -0.053 0.000 2.465 147 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 147 I C -0.621 175.513 176.117 0.029 0.000 1.014 147 I CA -0.715 60.585 61.300 0.001 0.000 1.093 147 I CB 1.171 39.178 38.000 0.012 0.000 1.267 147 I HN 0.672 nan 8.210 nan 0.000 0.431 148 A N 5.284 128.137 122.820 0.056 0.000 2.355 148 A HA 0.441 4.761 4.320 -0.000 0.000 0.317 148 A C -1.143 176.469 177.584 0.046 0.000 1.094 148 A CA -0.586 51.470 52.037 0.032 0.000 0.764 148 A CB 1.254 20.243 19.000 -0.017 0.000 1.230 148 A HN 0.683 nan 8.150 nan 0.000 0.448 149 D N 2.122 122.509 120.400 -0.021 0.000 2.441 149 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 149 D C -0.512 175.650 176.300 -0.229 0.000 1.156 149 D CA 0.072 53.967 54.000 -0.175 0.000 0.896 149 D CB 0.480 41.221 40.800 -0.099 0.000 1.028 149 D HN 0.349 nan 8.370 nan 0.000 0.509 150 E N 3.584 123.618 120.200 -0.277 0.000 2.200 150 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 150 E C -1.607 174.802 176.600 -0.319 0.000 1.015 150 E CA -2.002 54.238 56.400 -0.267 0.000 0.819 150 E CB 1.494 31.053 29.700 -0.234 0.000 1.081 150 E HN 0.294 nan 8.360 nan 0.000 0.397 151 P HA -0.023 nan 4.420 nan 0.000 0.218 151 P C 0.374 177.238 177.300 -0.727 0.000 1.152 151 P CA 1.298 64.074 63.100 -0.540 0.000 0.826 151 P CB 0.362 31.730 31.700 -0.554 0.000 0.790 152 H N -3.488 115.474 119.070 -0.181 0.000 2.824 152 H HA 0.320 4.876 4.556 -0.000 0.000 0.238 152 H C 0.329 175.852 175.328 0.324 0.000 0.931 152 H CA -0.034 56.087 56.048 0.122 0.000 1.090 152 H CB 0.394 30.191 29.762 0.059 0.000 1.433 152 H HN 0.082 nan 8.280 nan 0.000 0.437 153 F N -1.652 118.452 119.950 0.257 0.000 2.711 153 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 153 F C -1.765 174.075 175.800 0.068 0.000 1.141 153 F CA -1.490 56.594 58.000 0.140 0.000 0.941 153 F CB 1.194 40.292 39.000 0.163 0.000 1.349 153 F HN -0.274 nan 8.300 nan 0.000 0.464 154 V N 1.506 121.560 119.914 0.233 0.000 2.888 154 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 154 V C -1.254 174.959 176.094 0.197 0.000 1.114 154 V CA -0.791 61.589 62.300 0.132 0.000 0.940 154 V CB 2.183 34.039 31.823 0.055 0.000 1.021 154 V HN 0.832 nan 8.190 nan 0.000 0.426 155 V N 5.057 125.068 119.914 0.161 0.000 2.709 155 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 155 V C -0.514 175.624 176.094 0.073 0.000 1.062 155 V CA -0.417 61.957 62.300 0.124 0.000 0.901 155 V CB 1.911 33.820 31.823 0.144 0.000 1.003 155 V HN 0.927 nan 8.190 nan 0.000 0.425 156 M N 2.416 122.043 119.600 0.045 0.000 2.520 156 M HA 0.834 5.313 4.480 -0.000 0.000 0.280 156 M C -0.077 176.233 176.300 0.016 0.000 1.232 156 M CA -0.297 55.017 55.300 0.024 0.000 0.892 156 M CB 2.550 35.144 32.600 -0.011 0.000 1.728 156 M HN 1.046 nan 8.290 nan 0.000 0.475 157 G N 0.458 109.273 108.800 0.024 0.000 2.712 157 G HA2 0.410 4.370 3.960 -0.000 0.000 0.686 157 G HA3 0.410 4.370 3.960 -0.000 0.000 0.686 157 G C 0.075 174.994 174.900 0.032 0.000 1.181 157 G CA -0.173 44.943 45.100 0.026 0.000 0.762 157 G HN 1.748 nan 8.290 nan 0.000 0.641 158 G N 0.326 109.146 108.800 0.033 0.000 2.627 158 G HA2 0.214 4.174 3.960 -0.000 0.000 0.312 158 G HA3 0.214 4.174 3.960 -0.000 0.000 0.312 158 G C 0.855 175.773 174.900 0.029 0.000 1.299 158 G CA 1.612 46.729 45.100 0.029 0.000 0.989 158 G HN 2.740 nan 8.290 nan 0.000 0.547 159 T N -2.030 112.538 114.554 0.025 0.000 2.747 159 T HA 0.566 4.916 4.350 -0.000 0.000 0.301 159 T C 1.402 176.118 174.700 0.027 0.000 0.952 159 T CA 0.730 62.845 62.100 0.025 0.000 0.983 159 T CB 1.188 70.067 68.868 0.019 0.000 0.930 159 T HN 1.426 nan 8.240 nan 0.000 0.494 160 T N 0.901 115.476 114.554 0.035 0.000 2.901 160 T HA -0.004 4.346 4.350 -0.000 0.000 0.252 160 T C 1.525 176.251 174.700 0.043 0.000 1.035 160 T CA 0.331 62.457 62.100 0.043 0.000 1.142 160 T CB -0.383 68.519 68.868 0.056 0.000 0.869 160 T HN 0.472 nan 8.240 nan 0.000 0.442 161 E N 2.794 123.019 120.200 0.042 0.000 2.149 161 E HA -0.130 4.219 4.350 -0.000 0.000 0.215 161 E C -0.301 176.318 176.600 0.031 0.000 1.055 161 E CA 2.279 58.703 56.400 0.040 0.000 0.870 161 E CB -1.736 27.983 29.700 0.032 0.000 0.764 161 E HN 0.500 nan 8.360 nan 0.000 0.463 162 P HA -0.157 nan 4.420 nan 0.000 0.213 162 P C 1.607 178.905 177.300 -0.002 0.000 1.170 162 P CA 1.518 64.622 63.100 0.007 0.000 0.898 162 P CB -0.151 31.552 31.700 0.004 0.000 0.787 163 I N -0.111 120.459 120.570 -0.001 0.000 2.208 163 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 163 I C 2.675 178.775 176.117 -0.028 0.000 1.097 163 I CA 1.726 63.015 61.300 -0.018 0.000 1.363 163 I CB -1.233 36.766 38.000 -0.002 0.000 1.051 163 I HN -0.078 nan 8.210 nan 0.000 0.413 164 A N 1.551 124.388 122.820 0.030 0.000 1.858 164 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 164 A C 2.111 179.727 177.584 0.052 0.000 1.190 164 A CA 2.083 54.177 52.037 0.095 0.000 0.617 164 A CB -0.722 18.366 19.000 0.147 0.000 0.827 164 A HN 0.427 nan 8.150 nan 0.000 0.443 165 N N 0.555 119.276 118.700 0.036 0.000 2.120 165 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 165 N C 1.877 177.373 175.510 -0.025 0.000 1.024 165 N CA 1.617 54.681 53.050 0.023 0.000 0.852 165 N CB -0.738 37.761 38.487 0.020 0.000 1.003 165 N HN 0.467 nan 8.380 nan 0.000 0.424 166 A N 1.422 124.212 122.820 -0.049 0.000 1.940 166 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 166 A C 2.374 179.875 177.584 -0.138 0.000 1.176 166 A CA 1.013 53.005 52.037 -0.075 0.000 0.631 166 A CB -0.733 18.223 19.000 -0.073 0.000 0.814 166 A HN 0.220 nan 8.150 nan 0.000 0.446 167 L N -1.167 119.917 121.223 -0.232 0.000 2.056 167 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 167 L C 2.660 179.311 176.870 -0.366 0.000 1.078 167 L CA 1.851 56.398 54.840 -0.487 0.000 0.749 167 L CB -0.418 41.041 42.059 -1.000 0.000 0.901 167 L HN 0.454 nan 8.230 nan 0.000 0.433 168 K N -0.117 120.204 120.400 -0.132 0.000 2.057 168 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 168 K C 2.045 178.669 176.600 0.040 0.000 1.049 168 K CA 1.251 57.595 56.287 0.096 0.000 0.931 168 K CB 0.176 32.773 32.500 0.163 0.000 0.714 168 K HN 0.164 nan 8.250 nan 0.000 0.440 169 E N 0.120 120.319 120.200 -0.003 0.000 2.072 169 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 169 E C 1.735 178.329 176.600 -0.010 0.000 0.985 169 E CA 1.502 57.899 56.400 -0.006 0.000 0.801 169 E CB -0.013 29.678 29.700 -0.015 0.000 0.750 169 E HN 0.386 nan 8.360 nan 0.000 0.452 170 S N -0.805 114.874 115.700 -0.036 0.000 2.568 170 S HA 0.065 4.534 4.470 -0.000 0.000 0.232 170 S C 0.422 175.004 174.600 -0.029 0.000 0.975 170 S CA -0.709 57.467 58.200 -0.041 0.000 0.949 170 S CB -0.587 62.568 63.200 -0.075 0.000 0.829 170 S HN 0.225 nan 8.310 nan 0.000 0.479 171 Y N 2.530 122.743 120.300 -0.145 0.000 2.610 171 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 171 Y C 0.146 176.006 175.900 -0.067 0.000 1.201 171 Y CA -0.117 57.904 58.100 -0.132 0.000 1.465 171 Y CB 0.228 38.646 38.460 -0.069 0.000 1.283 171 Y HN 0.386 nan 8.280 nan 0.000 0.563 172 A N 6.732 129.533 122.820 -0.032 0.000 2.331 172 A HA 0.354 4.674 4.320 -0.000 0.000 0.320 172 A C -1.065 176.699 177.584 0.301 0.000 1.138 172 A CA -0.816 51.301 52.037 0.133 0.000 0.790 172 A CB 1.119 20.089 19.000 -0.051 0.000 1.206 172 A HN 0.809 nan 8.150 nan 0.000 0.470 173 E N 1.929 122.414 120.200 0.474 0.000 2.151 173 E HA 0.377 4.726 4.350 -0.000 0.000 0.275 173 E C -0.564 176.171 176.600 0.226 0.000 0.936 173 E CA -0.322 56.357 56.400 0.466 0.000 0.777 173 E CB 0.349 30.222 29.700 0.288 0.000 1.108 173 E HN 0.702 nan 8.360 nan 0.000 0.401 174 N N 1.045 119.869 118.700 0.207 0.000 2.850 174 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 174 N C -0.683 174.912 175.510 0.141 0.000 1.060 174 N CA 0.853 53.989 53.050 0.145 0.000 0.825 174 N CB -1.740 36.806 38.487 0.098 0.000 1.132 174 N HN 0.502 nan 8.380 nan 0.000 0.564 175 A N 0.405 123.306 122.820 0.135 0.000 2.483 175 A HA 0.501 4.820 4.320 -0.000 0.000 0.238 175 A C 1.062 178.689 177.584 0.072 0.000 1.070 175 A CA 0.355 52.428 52.037 0.059 0.000 0.770 175 A CB 0.221 19.202 19.000 -0.030 0.000 1.008 175 A HN 0.747 nan 8.150 nan 0.000 0.497 176 S N 1.645 117.354 115.700 0.015 0.000 2.576 176 S HA 0.124 4.594 4.470 -0.000 0.000 0.272 176 S C 1.053 175.580 174.600 -0.122 0.000 1.352 176 S CA 0.137 58.339 58.200 0.002 0.000 1.021 176 S CB 0.340 63.531 63.200 -0.016 0.000 0.887 176 S HN 1.072 nan 8.310 nan 0.000 0.542 177 L N 2.386 123.502 121.223 -0.178 0.000 2.042 177 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 177 L C 2.613 179.320 176.870 -0.272 0.000 1.076 177 L CA 2.501 57.093 54.840 -0.412 0.000 0.749 177 L CB -1.421 40.466 42.059 -0.287 0.000 0.893 177 L HN 1.007 nan 8.230 nan 0.000 0.432 178 T N -0.895 113.567 114.554 -0.155 0.000 2.746 178 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 178 T C 1.430 176.057 174.700 -0.122 0.000 1.039 178 T CA 1.430 63.458 62.100 -0.119 0.000 1.142 178 T CB -0.511 68.312 68.868 -0.075 0.000 0.866 178 T HN 0.397 nan 8.240 nan 0.000 0.444 179 D N 1.868 122.199 120.400 -0.114 0.000 2.117 179 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 179 D C 2.401 178.612 176.300 -0.147 0.000 0.987 179 D CA 1.244 55.181 54.000 -0.105 0.000 0.829 179 D CB -0.688 40.066 40.800 -0.077 0.000 0.961 179 D HN 0.453 nan 8.370 nan 0.000 0.460 180 A N 0.830 123.530 122.820 -0.201 0.000 1.902 180 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 180 A C 2.155 179.604 177.584 -0.225 0.000 1.181 180 A CA 1.069 52.955 52.037 -0.252 0.000 0.623 180 A CB -0.758 18.029 19.000 -0.355 0.000 0.818 180 A HN 0.236 nan 8.150 nan 0.000 0.443 181 L N -0.071 121.027 121.223 -0.208 0.000 2.046 181 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 181 L C 2.444 179.239 176.870 -0.125 0.000 1.077 181 L CA 1.965 56.710 54.840 -0.158 0.000 0.747 181 L CB -0.546 41.430 42.059 -0.138 0.000 0.896 181 L HN 0.351 nan 8.230 nan 0.000 0.432 182 R N -0.472 119.958 120.500 -0.117 0.000 2.081 182 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 182 R C 2.284 178.520 176.300 -0.105 0.000 1.131 182 R CA 1.938 57.981 56.100 -0.095 0.000 0.960 182 R CB -0.545 29.706 30.300 -0.082 0.000 0.856 182 R HN 0.420 nan 8.270 nan 0.000 0.436 183 I N 0.616 121.106 120.570 -0.133 0.000 2.226 183 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 183 I C 2.629 178.650 176.117 -0.159 0.000 1.100 183 I CA 1.232 62.441 61.300 -0.152 0.000 1.374 183 I CB -0.502 37.377 38.000 -0.203 0.000 1.057 183 I HN 0.196 nan 8.210 nan 0.000 0.413 184 A N 0.793 123.516 122.820 -0.161 0.000 1.902 184 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 184 A C 2.403 179.929 177.584 -0.097 0.000 1.181 184 A CA 1.851 53.805 52.037 -0.138 0.000 0.623 184 A CB -0.921 18.004 19.000 -0.124 0.000 0.818 184 A HN 0.270 nan 8.150 nan 0.000 0.443 185 V N -0.174 119.688 119.914 -0.086 0.000 2.343 185 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 185 V C 2.960 179.018 176.094 -0.060 0.000 1.051 185 V CA 1.841 64.104 62.300 -0.062 0.000 1.036 185 V CB -1.580 30.209 31.823 -0.056 0.000 0.654 185 V HN 0.579 nan 8.190 nan 0.000 0.451 186 A N 0.409 123.186 122.820 -0.072 0.000 1.902 186 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 186 A C 2.450 179.994 177.584 -0.066 0.000 1.181 186 A CA 2.177 54.175 52.037 -0.065 0.000 0.623 186 A CB -0.855 18.102 19.000 -0.071 0.000 0.818 186 A HN 0.601 nan 8.150 nan 0.000 0.443 187 A N -0.907 121.861 122.820 -0.087 0.000 1.902 187 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 187 A C 2.077 179.629 177.584 -0.053 0.000 1.181 187 A CA 1.696 53.682 52.037 -0.085 0.000 0.623 187 A CB -0.519 18.404 19.000 -0.129 0.000 0.818 187 A HN 0.469 nan 8.150 nan 0.000 0.443 188 L N -0.672 120.522 121.223 -0.047 0.000 2.217 188 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 188 L C 2.460 179.317 176.870 -0.021 0.000 1.107 188 L CA 1.413 56.237 54.840 -0.026 0.000 0.783 188 L CB -0.467 41.578 42.059 -0.022 0.000 0.919 188 L HN 0.332 nan 8.230 nan 0.000 0.442 189 R N -1.223 119.260 120.500 -0.028 0.000 2.096 189 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 189 R C 2.219 178.508 176.300 -0.018 0.000 1.127 189 R CA 1.233 57.319 56.100 -0.023 0.000 0.968 189 R CB -0.338 29.945 30.300 -0.027 0.000 0.861 189 R HN 0.446 nan 8.270 nan 0.000 0.440 190 A N 0.155 122.962 122.820 -0.021 0.000 1.902 190 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 190 A C 2.291 179.869 177.584 -0.009 0.000 1.181 190 A CA 1.782 53.809 52.037 -0.016 0.000 0.623 190 A CB -1.052 17.937 19.000 -0.020 0.000 0.818 190 A HN 0.509 nan 8.150 nan 0.000 0.443 191 G N -1.729 107.067 108.800 -0.007 0.000 2.422 191 G HA2 0.199 4.159 3.960 -0.000 0.000 0.218 191 G HA3 0.199 4.159 3.960 -0.000 0.000 0.218 191 G C 0.541 175.442 174.900 0.001 0.000 1.146 191 G CA 1.581 46.681 45.100 0.000 0.000 0.769 191 G HN 1.400 nan 8.290 nan 0.000 0.547 205 V N 0.337 120.248 119.914 -0.006 0.000 3.307 205 V HA 0.322 4.442 4.120 -0.000 0.000 0.253 205 V C 2.126 178.220 176.094 0.000 0.000 1.149 205 V CA 1.789 64.087 62.300 -0.004 0.000 1.112 205 V CB 0.738 32.558 31.823 -0.006 0.000 0.777 205 V HN 1.115 nan 8.190 nan 0.000 0.464 206 A N -0.172 122.649 122.820 0.001 0.000 2.545 206 A HA 0.363 4.682 4.320 -0.000 0.000 0.277 206 A C 1.370 178.956 177.584 0.004 0.000 1.301 206 A CA 0.692 52.731 52.037 0.003 0.000 0.935 206 A CB -0.059 18.942 19.000 0.001 0.000 1.093 206 A HN 0.530 nan 8.150 nan 0.000 0.519 207 S N -1.855 113.848 115.700 0.005 0.000 2.847 207 S HA 0.484 4.954 4.470 -0.000 0.000 0.254 207 S C -0.376 174.231 174.600 0.011 0.000 1.039 207 S CA -0.178 58.026 58.200 0.007 0.000 1.113 207 S CB -0.093 63.109 63.200 0.003 0.000 1.092 207 S HN 0.130 nan 8.310 nan 0.000 0.620 208 L N 1.935 123.166 121.223 0.012 0.000 2.354 208 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 208 L C -0.572 176.313 176.870 0.026 0.000 1.005 208 L CA -0.506 54.343 54.840 0.016 0.000 0.819 208 L CB 1.924 43.987 42.059 0.006 0.000 1.311 208 L HN 0.339 nan 8.230 nan 0.000 0.423 209 E N 2.033 122.256 120.200 0.038 0.000 2.216 209 E HA 0.648 4.998 4.350 -0.000 0.000 0.260 209 E C -1.860 174.776 176.600 0.060 0.000 0.880 209 E CA -0.492 55.941 56.400 0.055 0.000 0.765 209 E CB 1.575 31.319 29.700 0.074 0.000 1.174 209 E HN 0.386 nan 8.360 nan 0.000 0.417 210 V N 1.886 121.829 119.914 0.047 0.000 2.735 210 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 210 V C -0.342 175.763 176.094 0.017 0.000 1.061 210 V CA -0.686 61.639 62.300 0.041 0.000 0.913 210 V CB 1.348 33.174 31.823 0.005 0.000 1.005 210 V HN 0.802 nan 8.190 nan 0.000 0.428 211 A N 2.933 125.773 122.820 0.032 0.000 2.586 211 A HA 1.011 5.330 4.320 -0.000 0.000 0.290 211 A C -1.061 176.534 177.584 0.018 0.000 1.086 211 A CA -0.142 51.826 52.037 -0.115 0.000 0.665 211 A CB 2.086 20.933 19.000 -0.255 0.000 1.279 211 A HN 2.104 nan 8.150 nan 0.000 0.423 212 V N -2.162 117.682 119.914 -0.116 0.000 3.242 212 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 212 V C -1.305 174.843 176.094 0.089 0.000 1.352 212 V CA -0.871 61.483 62.300 0.091 0.000 1.052 212 V CB 1.641 33.512 31.823 0.081 0.000 1.101 212 V HN 0.913 nan 8.190 nan 0.000 0.446 213 L N 2.348 123.704 121.223 0.221 0.000 2.265 213 L HA 0.562 4.901 4.340 -0.000 0.000 0.289 213 L C -0.720 176.232 176.870 0.137 0.000 1.033 213 L CA -0.148 54.832 54.840 0.234 0.000 0.814 213 L CB 1.316 43.549 42.059 0.290 0.000 1.203 213 L HN 0.798 nan 8.230 nan 0.000 0.423 214 D N 2.631 123.101 120.400 0.117 0.000 2.317 214 D HA 0.292 4.932 4.640 -0.000 0.000 0.234 214 D C 0.726 177.072 176.300 0.077 0.000 1.112 214 D CA -0.226 53.826 54.000 0.088 0.000 0.840 214 D CB 2.181 43.037 40.800 0.094 0.000 1.078 214 D HN 0.583 nan 8.370 nan 0.000 0.486 215 A N 4.481 127.312 122.820 0.018 0.000 1.933 215 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 215 A C 1.921 179.547 177.584 0.071 0.000 1.175 215 A CA 1.496 53.541 52.037 0.014 0.000 0.628 215 A CB -0.501 18.460 19.000 -0.065 0.000 0.814 215 A HN 0.662 nan 8.150 nan 0.000 0.444 216 N N -0.220 118.525 118.700 0.074 0.000 2.166 216 N HA -0.112 4.627 4.740 -0.000 0.000 0.186 216 N C 0.821 176.525 175.510 0.324 0.000 1.019 216 N CA 0.514 53.651 53.050 0.145 0.000 0.856 216 N CB -0.243 38.308 38.487 0.106 0.000 0.993 216 N HN 0.260 nan 8.380 nan 0.000 0.426 217 R N 0.819 121.449 120.500 0.217 0.000 2.640 217 R HA 0.001 4.340 4.340 -0.000 0.000 0.270 217 R C -1.506 174.919 176.300 0.208 0.000 1.024 217 R CA -0.875 55.325 56.100 0.167 0.000 1.085 217 R CB 0.116 30.483 30.300 0.112 0.000 0.963 217 R HN 0.315 nan 8.270 nan 0.000 0.426 218 P HA -0.134 nan 4.420 nan 0.000 0.216 218 P C 0.809 178.088 177.300 -0.035 0.000 1.153 218 P CA 1.487 64.386 63.100 -0.336 0.000 0.848 218 P CB 0.393 31.815 31.700 -0.463 0.000 0.787 219 R N -1.171 119.332 120.500 0.005 0.000 2.502 219 R HA 0.208 4.548 4.340 -0.000 0.000 0.174 219 R C 0.657 176.998 176.300 0.067 0.000 1.201 219 R CA -0.110 56.018 56.100 0.048 0.000 1.151 219 R CB 0.558 30.859 30.300 0.003 0.000 1.202 219 R HN -0.116 nan 8.270 nan 0.000 0.509 220 R N 1.294 121.824 120.500 0.051 0.000 2.308 220 R HA 0.252 4.592 4.340 -0.000 0.000 0.325 220 R C 0.423 176.801 176.300 0.130 0.000 1.161 220 R CA 0.174 56.322 56.100 0.080 0.000 1.022 220 R CB 1.397 31.738 30.300 0.070 0.000 1.091 220 R HN 0.361 nan 8.270 nan 0.000 0.497 221 A N 4.032 126.947 122.820 0.157 0.000 2.067 221 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 221 A C 0.606 178.323 177.584 0.221 0.000 1.158 221 A CA 0.456 52.596 52.037 0.172 0.000 0.661 221 A CB -0.114 18.984 19.000 0.163 0.000 0.801 221 A HN 0.622 nan 8.150 nan 0.000 0.452 222 F N 1.477 121.490 119.950 0.104 0.000 2.543 222 F HA 0.401 4.928 4.527 -0.000 0.000 0.375 222 F C 0.531 176.391 175.800 0.100 0.000 1.075 222 F CA 0.135 58.207 58.000 0.119 0.000 1.225 222 F CB 0.371 39.434 39.000 0.106 0.000 1.099 222 F HN 0.104 nan 8.300 nan 0.000 0.561 223 R N 5.597 125.805 120.500 -0.487 0.000 2.564 223 R HA 0.390 4.730 4.340 -0.000 0.000 0.284 223 R C -1.049 174.971 176.300 -0.467 0.000 1.031 223 R CA -1.005 54.905 56.100 -0.316 0.000 0.904 223 R CB 1.988 32.222 30.300 -0.110 0.000 1.199 223 R HN 0.592 nan 8.270 nan 0.000 0.443 224 R N 2.689 123.023 120.500 -0.276 0.000 2.254 224 R HA 0.369 4.709 4.340 -0.000 0.000 0.318 224 R C -0.152 176.101 176.300 -0.080 0.000 1.031 224 R CA -0.366 55.631 56.100 -0.171 0.000 0.905 224 R CB 0.921 31.209 30.300 -0.019 0.000 1.050 224 R HN 0.462 nan 8.270 nan 0.000 0.456 225 I N 2.626 123.156 120.570 -0.066 0.000 2.297 225 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 225 I C 0.584 176.691 176.117 -0.016 0.000 1.033 225 I CA -0.040 61.238 61.300 -0.037 0.000 1.253 225 I CB 1.332 39.307 38.000 -0.042 0.000 1.396 225 I HN 0.517 nan 8.210 nan 0.000 0.476 226 T N 3.600 118.150 114.554 -0.007 0.000 2.916 226 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 226 T C 0.735 175.436 174.700 0.002 0.000 1.055 226 T CA 0.440 62.541 62.100 0.003 0.000 1.009 226 T CB 1.649 70.525 68.868 0.013 0.000 1.118 226 T HN 0.912 nan 8.240 nan 0.000 0.497 227 G N 2.772 111.574 108.800 0.004 0.000 2.684 227 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.332 227 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.332 227 G C 1.368 176.267 174.900 -0.002 0.000 1.306 227 G CA 1.428 46.529 45.100 0.002 0.000 1.002 227 G HN 1.506 nan 8.290 nan 0.000 0.545 228 S N 0.580 116.279 115.700 -0.001 0.000 2.380 228 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 228 S C 2.832 177.428 174.600 -0.006 0.000 1.050 228 S CA 3.329 61.527 58.200 -0.003 0.000 1.100 228 S CB -1.090 62.110 63.200 -0.001 0.000 0.984 228 S HN 1.837 nan 8.310 nan 0.000 0.434 229 A N 1.237 124.054 122.820 -0.006 0.000 1.940 229 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 229 A C 2.171 179.746 177.584 -0.015 0.000 1.176 229 A CA 1.677 53.709 52.037 -0.009 0.000 0.631 229 A CB -0.697 18.298 19.000 -0.008 0.000 0.814 229 A HN 0.414 nan 8.150 nan 0.000 0.446 230 L N -0.648 120.566 121.223 -0.014 0.000 2.156 230 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 230 L C 2.336 179.195 176.870 -0.020 0.000 1.095 230 L CA 2.479 57.307 54.840 -0.019 0.000 0.770 230 L CB -0.803 41.247 42.059 -0.014 0.000 0.914 230 L HN 0.484 nan 8.230 nan 0.000 0.439 231 Q N -0.372 119.419 119.800 -0.015 0.000 2.084 231 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 231 Q C 2.206 178.195 176.000 -0.017 0.000 0.978 231 Q CA 2.128 57.922 55.803 -0.015 0.000 0.844 231 Q CB -0.313 28.419 28.738 -0.010 0.000 0.898 231 Q HN 0.633 nan 8.270 nan 0.000 0.426 232 A N 0.000 122.810 122.820 -0.017 0.000 1.933 232 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 232 A C 2.044 179.613 177.584 -0.024 0.000 1.175 232 A CA 1.116 53.142 52.037 -0.018 0.000 0.628 232 A CB -0.722 18.269 19.000 -0.014 0.000 0.814 232 A HN 0.464 nan 8.150 nan 0.000 0.444 233 L N -0.804 120.401 121.223 -0.030 0.000 2.083 233 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 233 L C 2.317 179.160 176.870 -0.046 0.000 1.083 233 L CA 0.856 55.671 54.840 -0.041 0.000 0.752 233 L CB -0.475 41.553 42.059 -0.051 0.000 0.899 233 L HN 0.330 nan 8.230 nan 0.000 0.433 234 L N -1.517 119.682 121.223 -0.040 0.000 2.046 234 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 234 L C 0.692 177.540 176.870 -0.037 0.000 1.077 234 L CA 1.244 56.059 54.840 -0.041 0.000 0.747 234 L CB -0.640 41.399 42.059 -0.033 0.000 0.896 234 L HN 0.006 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.896 119.914 -0.030 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 235 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556