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 3cue_1_M DATA FIRST_RESID 2 DATA SEQUENCE AIETILVINK SGGLIYQRNF TNDEQKLNSN EYLILASTLH GVFAIASQLT DATA SEQUENCE PKALXXXXXX XXXXXIPYIP YVGMXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXDDFFKEPF TNWNKSGLRQ LCTDQFTMFI YQTLTGLKFV AISSSVMXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXNLA IQIADNFLRK VYCLYSDYVM KDPSYSMEMP DATA SEQUENCE IRSNLFDEKV KKMVENLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 1.063 121.611 120.570 -0.037 0.000 2.634 3 I HA 0.194 4.364 4.170 0.000 0.000 0.284 3 I C 1.404 177.541 176.117 0.033 0.000 1.124 3 I CA 0.501 61.787 61.300 -0.024 0.000 1.417 3 I CB 1.176 39.114 38.000 -0.104 0.000 1.396 3 I HN 0.760 nan 8.210 nan 0.000 0.571 4 E N 1.882 122.021 120.200 -0.102 0.000 2.474 4 E HA 0.203 4.553 4.350 0.000 0.000 0.215 4 E C -0.345 175.914 176.600 -0.568 0.000 0.867 4 E CA -0.131 56.129 56.400 -0.234 0.000 1.135 4 E CB 0.843 30.478 29.700 -0.108 0.000 1.147 4 E HN 0.552 nan 8.360 nan 0.000 0.534 5 T N 1.912 116.200 114.554 -0.443 0.000 3.105 5 T HA 0.529 4.879 4.350 0.000 0.000 0.321 5 T C -1.014 173.538 174.700 -0.247 0.000 1.135 5 T CA -0.730 61.113 62.100 -0.430 0.000 1.053 5 T CB 1.643 70.372 68.868 -0.232 0.000 1.133 5 T HN 0.314 nan 8.240 nan 0.000 0.463 6 I N 1.355 121.787 120.570 -0.229 0.000 2.512 6 I HA 0.808 4.978 4.170 0.000 0.000 0.287 6 I C -1.541 174.521 176.117 -0.091 0.000 1.069 6 I CA -1.418 59.866 61.300 -0.027 0.000 1.056 6 I CB 1.414 39.515 38.000 0.168 0.000 1.229 6 I HN 0.450 nan 8.210 nan 0.000 0.429 7 L N 5.245 126.470 121.223 0.004 0.000 2.354 7 L HA 0.888 5.229 4.340 0.000 0.000 0.264 7 L C -0.646 176.273 176.870 0.082 0.000 1.008 7 L CA -1.133 53.695 54.840 -0.020 0.000 0.819 7 L CB 1.579 43.618 42.059 -0.034 0.000 1.339 7 L HN 0.404 nan 8.230 nan 0.000 0.420 8 V N 2.220 122.174 119.914 0.068 0.000 2.384 8 V HA 0.512 4.632 4.120 0.000 0.000 0.287 8 V C 0.052 176.040 176.094 -0.176 0.000 1.020 8 V CA -0.409 61.791 62.300 -0.168 0.000 0.850 8 V CB 1.374 33.063 31.823 -0.223 0.000 0.987 8 V HN 0.644 nan 8.190 nan 0.000 0.436 9 I N 4.051 124.461 120.570 -0.267 0.000 2.315 9 I HA 0.248 4.418 4.170 0.000 0.000 0.291 9 I C 0.896 176.846 176.117 -0.277 0.000 1.006 9 I CA -0.216 60.956 61.300 -0.212 0.000 1.265 9 I CB 0.910 38.796 38.000 -0.191 0.000 1.387 9 I HN 0.814 nan 8.210 nan 0.000 0.475 10 N N 5.838 124.420 118.700 -0.196 0.000 1.990 10 N HA -0.198 4.542 4.740 0.000 0.000 0.291 10 N C 1.232 176.595 175.510 -0.245 0.000 1.249 10 N CA 0.261 53.206 53.050 -0.175 0.000 0.808 10 N CB 0.628 39.044 38.487 -0.119 0.000 1.040 10 N HN 0.602 nan 8.380 nan 0.000 0.484 11 K N 1.561 121.844 120.400 -0.196 0.000 2.442 11 K HA -0.173 4.147 4.320 0.000 0.000 0.200 11 K C 1.109 177.582 176.600 -0.211 0.000 1.045 11 K CA 1.306 57.476 56.287 -0.195 0.000 0.937 11 K CB -0.053 32.377 32.500 -0.116 0.000 0.757 11 K HN 0.490 nan 8.250 nan 0.000 0.474 12 S N -1.468 114.093 115.700 -0.232 0.000 2.559 12 S HA 0.198 4.668 4.470 0.000 0.000 0.226 12 S C 0.484 174.810 174.600 -0.456 0.000 1.000 12 S CA 0.496 58.550 58.200 -0.244 0.000 0.948 12 S CB 0.684 63.814 63.200 -0.116 0.000 0.870 12 S HN 0.521 nan 8.310 nan 0.000 0.497 13 G N 0.207 108.635 108.800 -0.620 0.000 2.164 13 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 13 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 13 G C 0.146 174.932 174.900 -0.191 0.000 1.031 13 G CA -0.252 44.453 45.100 -0.657 0.000 0.730 13 G HN 0.995 nan 8.290 nan 0.000 0.501 14 G N -0.884 107.828 108.800 -0.147 0.000 2.542 14 G HA2 0.714 4.674 3.960 0.000 0.000 0.311 14 G HA3 0.714 4.674 3.960 0.000 0.000 0.311 14 G C -0.512 174.364 174.900 -0.041 0.000 1.298 14 G CA -0.894 44.172 45.100 -0.055 0.000 0.973 14 G HN 0.977 nan 8.290 nan 0.000 0.487 15 L N 3.369 124.592 121.223 -0.000 0.000 2.369 15 L HA 0.368 4.708 4.340 0.000 0.000 0.279 15 L C 1.291 178.184 176.870 0.037 0.000 1.108 15 L CA -0.217 54.633 54.840 0.016 0.000 0.852 15 L CB 0.288 42.376 42.059 0.048 0.000 1.169 15 L HN 0.616 nan 8.230 nan 0.000 0.452 16 I N 3.455 124.052 120.570 0.046 0.000 3.172 16 I HA 0.217 4.387 4.170 0.000 0.000 0.278 16 I C -0.568 175.661 176.117 0.187 0.000 1.174 16 I CA 0.029 61.384 61.300 0.092 0.000 1.445 16 I CB 0.290 38.337 38.000 0.078 0.000 1.175 16 I HN 0.497 nan 8.210 nan 0.000 0.447 17 Y N 2.956 123.261 120.300 0.009 0.000 2.373 17 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 17 Y C -1.222 174.696 175.900 0.030 0.000 0.979 17 Y CA -1.409 56.722 58.100 0.052 0.000 1.080 17 Y CB 1.010 39.558 38.460 0.147 0.000 1.190 17 Y HN 0.219 nan 8.280 nan 0.000 0.446 18 Q N 5.902 125.467 119.800 -0.393 0.000 2.289 18 Q HA 0.484 4.824 4.340 0.000 0.000 0.270 18 Q C -1.938 173.696 176.000 -0.610 0.000 1.038 18 Q CA -0.789 54.704 55.803 -0.516 0.000 0.812 18 Q CB 2.123 30.616 28.738 -0.409 0.000 1.300 18 Q HN 0.865 nan 8.270 nan 0.000 0.427 19 R N 3.039 123.193 120.500 -0.577 0.000 2.985 19 R HA 0.322 4.662 4.340 0.000 0.000 0.259 19 R C -1.470 174.582 176.300 -0.413 0.000 1.815 19 R CA -0.188 55.693 56.100 -0.366 0.000 1.278 19 R CB 0.375 30.539 30.300 -0.227 0.000 1.403 19 R HN 0.582 nan 8.270 nan 0.000 0.534 20 N N 3.756 122.225 118.700 -0.385 0.000 2.422 20 N HA 0.133 4.873 4.740 0.000 0.000 0.264 20 N C -0.194 175.165 175.510 -0.252 0.000 1.063 20 N CA 0.206 53.009 53.050 -0.411 0.000 0.959 20 N CB 0.531 38.891 38.487 -0.213 0.000 1.087 20 N HN 0.437 nan 8.380 nan 0.000 0.483 21 F N 0.879 120.799 119.950 -0.050 0.000 2.268 21 F HA 0.295 4.822 4.527 0.000 0.000 0.262 21 F C 1.960 177.748 175.800 -0.019 0.000 0.910 21 F CA -0.102 57.877 58.000 -0.035 0.000 1.142 21 F CB -0.893 38.086 39.000 -0.035 0.000 1.229 21 F HN 0.167 nan 8.300 nan 0.000 0.781 22 T N 2.065 117.048 114.554 0.714 0.000 2.624 22 T HA -0.209 4.141 4.350 0.000 0.000 0.268 22 T C 1.655 176.446 174.700 0.153 0.000 1.041 22 T CA 2.252 64.556 62.100 0.339 0.000 1.159 22 T CB -0.585 68.472 68.868 0.315 0.000 0.863 22 T HN 0.264 nan 8.240 nan 0.000 0.434 23 N N 0.933 119.693 118.700 0.100 0.000 2.058 23 N HA -0.101 4.639 4.740 0.000 0.000 0.191 23 N C 0.008 175.549 175.510 0.052 0.000 1.037 23 N CA 1.127 54.212 53.050 0.057 0.000 0.848 23 N CB -0.444 38.061 38.487 0.030 0.000 1.021 23 N HN 0.351 nan 8.380 nan 0.000 0.422 24 D N 0.869 121.299 120.400 0.050 0.000 3.187 24 D HA -0.145 4.495 4.640 0.000 0.000 0.244 24 D C -0.366 175.954 176.300 0.033 0.000 1.114 24 D CA 0.670 54.696 54.000 0.043 0.000 0.920 24 D CB -1.147 39.681 40.800 0.048 0.000 0.970 24 D HN 0.744 nan 8.370 nan 0.000 0.418 25 E N -0.811 119.406 120.200 0.029 0.000 3.601 25 E HA 0.026 4.376 4.350 0.000 0.000 0.142 25 E C -0.203 176.416 176.600 0.031 0.000 0.966 25 E CA -0.520 55.897 56.400 0.028 0.000 1.527 25 E CB -0.080 29.637 29.700 0.027 0.000 1.089 25 E HN 0.202 nan 8.360 nan 0.000 0.383 26 Q N 1.717 121.538 119.800 0.035 0.000 2.398 26 Q HA -0.080 4.260 4.340 0.000 0.000 0.329 26 Q C 0.489 176.522 176.000 0.054 0.000 1.079 26 Q CA 0.980 56.815 55.803 0.054 0.000 1.041 26 Q CB 0.916 29.686 28.738 0.053 0.000 1.084 26 Q HN 0.316 nan 8.270 nan 0.000 0.386 27 K N 3.200 123.637 120.400 0.062 0.000 2.412 27 K HA 0.206 4.527 4.320 0.000 0.000 0.202 27 K C -0.215 176.408 176.600 0.039 0.000 1.102 27 K CA 0.040 56.350 56.287 0.038 0.000 1.027 27 K CB 0.668 33.178 32.500 0.017 0.000 0.931 27 K HN 0.490 nan 8.250 nan 0.000 0.557 28 L N 2.217 123.495 121.223 0.092 0.000 2.317 28 L HA 0.310 4.650 4.340 0.000 0.000 0.281 28 L C -0.372 176.630 176.870 0.220 0.000 1.024 28 L CA -0.993 53.901 54.840 0.089 0.000 0.810 28 L CB 1.458 43.414 42.059 -0.173 0.000 1.240 28 L HN 0.130 nan 8.230 nan 0.000 0.427 29 N N 1.042 119.828 118.700 0.144 0.000 2.518 29 N HA 0.100 4.840 4.740 0.000 0.000 0.283 29 N C 0.744 176.363 175.510 0.181 0.000 1.119 29 N CA -0.095 53.034 53.050 0.131 0.000 0.983 29 N CB 1.810 40.339 38.487 0.070 0.000 1.139 29 N HN 0.593 nan 8.380 nan 0.000 0.465 30 S N 2.931 118.705 115.700 0.124 0.000 2.393 30 S HA -0.223 4.247 4.470 0.000 0.000 0.234 30 S C 1.525 176.195 174.600 0.116 0.000 1.064 30 S CA 1.318 59.577 58.200 0.098 0.000 1.088 30 S CB -0.348 62.880 63.200 0.046 0.000 0.939 30 S HN 0.673 nan 8.310 nan 0.000 0.448 31 N N 1.335 120.086 118.700 0.084 0.000 2.069 31 N HA -0.148 4.592 4.740 0.000 0.000 0.191 31 N C 1.870 177.422 175.510 0.070 0.000 1.031 31 N CA 1.641 54.730 53.050 0.066 0.000 0.852 31 N CB -0.311 38.203 38.487 0.045 0.000 1.018 31 N HN 0.744 nan 8.380 nan 0.000 0.423 32 E N -0.643 119.597 120.200 0.067 0.000 2.106 32 E HA -0.181 4.169 4.350 0.000 0.000 0.192 32 E C 1.623 178.231 176.600 0.013 0.000 0.984 32 E CA 0.814 57.227 56.400 0.020 0.000 0.806 32 E CB -0.640 29.048 29.700 -0.020 0.000 0.750 32 E HN 0.432 nan 8.360 nan 0.000 0.458 33 Y N 1.494 121.785 120.300 -0.015 0.000 2.207 33 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 33 Y C 2.325 178.214 175.900 -0.018 0.000 1.156 33 Y CA 1.256 59.341 58.100 -0.026 0.000 1.182 33 Y CB -0.061 38.378 38.460 -0.036 0.000 0.979 33 Y HN -0.016 nan 8.280 nan 0.000 0.521 34 L N -0.633 120.683 121.223 0.156 0.000 2.012 34 L HA -0.285 4.055 4.340 0.000 0.000 0.210 34 L C 2.193 179.097 176.870 0.057 0.000 1.073 34 L CA 1.395 56.289 54.840 0.089 0.000 0.748 34 L CB -0.557 41.543 42.059 0.068 0.000 0.891 34 L HN 0.275 nan 8.230 nan 0.000 0.431 35 I N -0.457 120.138 120.570 0.042 0.000 2.208 35 I HA -0.355 3.815 4.170 0.000 0.000 0.245 35 I C 2.540 178.668 176.117 0.018 0.000 1.097 35 I CA 1.373 62.688 61.300 0.025 0.000 1.363 35 I CB -0.253 37.754 38.000 0.011 0.000 1.051 35 I HN 0.289 nan 8.210 nan 0.000 0.413 36 L N 0.878 122.098 121.223 -0.004 0.000 2.012 36 L HA -0.229 4.111 4.340 0.000 0.000 0.210 36 L C 2.755 179.633 176.870 0.013 0.000 1.073 36 L CA 1.770 56.594 54.840 -0.025 0.000 0.748 36 L CB -0.308 41.684 42.059 -0.111 0.000 0.891 36 L HN 0.233 nan 8.230 nan 0.000 0.431 37 A N -1.084 121.757 122.820 0.035 0.000 1.933 37 A HA -0.188 4.132 4.320 0.000 0.000 0.218 37 A C 2.351 179.969 177.584 0.057 0.000 1.175 37 A CA 1.984 54.044 52.037 0.039 0.000 0.628 37 A CB -0.653 18.368 19.000 0.036 0.000 0.814 37 A HN 0.544 nan 8.150 nan 0.000 0.444 38 S N -0.512 115.225 115.700 0.062 0.000 2.355 38 S HA -0.113 4.357 4.470 0.000 0.000 0.222 38 S C 2.058 176.729 174.600 0.118 0.000 1.031 38 S CA 1.715 59.974 58.200 0.097 0.000 0.993 38 S CB -0.529 62.713 63.200 0.070 0.000 0.859 38 S HN 0.690 nan 8.310 nan 0.000 0.453 39 T N 2.872 117.468 114.554 0.071 0.000 2.746 39 T HA 0.008 4.358 4.350 0.000 0.000 0.267 39 T C 1.742 176.490 174.700 0.081 0.000 1.039 39 T CA 0.908 63.043 62.100 0.058 0.000 1.142 39 T CB -0.430 68.458 68.868 0.032 0.000 0.866 39 T HN 0.210 nan 8.240 nan 0.000 0.444 40 L N 0.092 121.370 121.223 0.091 0.000 2.079 40 L HA -0.164 4.176 4.340 0.000 0.000 0.210 40 L C 2.589 179.573 176.870 0.190 0.000 1.081 40 L CA 1.443 56.355 54.840 0.120 0.000 0.752 40 L CB -0.415 41.695 42.059 0.085 0.000 0.896 40 L HN 0.339 nan 8.230 nan 0.000 0.433 41 H N -0.355 118.754 119.070 0.064 0.000 2.321 41 H HA -0.113 4.444 4.556 0.000 0.000 0.300 41 H C 2.004 177.421 175.328 0.149 0.000 1.087 41 H CA 1.679 57.777 56.048 0.083 0.000 1.319 41 H CB -0.377 29.400 29.762 0.025 0.000 1.379 41 H HN 0.218 nan 8.280 nan 0.000 0.501 42 G N -0.239 108.543 108.800 -0.030 0.000 2.404 42 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 42 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 42 G C 1.829 176.705 174.900 -0.041 0.000 1.174 42 G CA 1.140 46.177 45.100 -0.104 0.000 0.780 42 G HN 0.385 nan 8.290 nan 0.000 0.537 43 V N 0.536 120.466 119.914 0.026 0.000 2.407 43 V HA -0.115 4.005 4.120 0.000 0.000 0.248 43 V C 2.329 178.442 176.094 0.032 0.000 1.055 43 V CA 1.608 63.923 62.300 0.026 0.000 1.049 43 V CB -0.700 31.152 31.823 0.050 0.000 0.662 43 V HN 0.355 nan 8.190 nan 0.000 0.455 44 F N 1.745 121.677 119.950 -0.030 0.000 2.161 44 F HA -0.149 4.378 4.527 0.000 0.000 0.300 44 F C 2.249 178.024 175.800 -0.042 0.000 1.089 44 F CA 1.376 59.371 58.000 -0.008 0.000 1.282 44 F CB -0.443 38.576 39.000 0.031 0.000 1.010 44 F HN 0.076 nan 8.300 nan 0.000 0.485 45 A N 0.718 123.501 122.820 -0.062 0.000 1.872 45 A HA -0.092 4.228 4.320 0.000 0.000 0.214 45 A C 2.276 179.771 177.584 -0.149 0.000 1.187 45 A CA 1.746 53.698 52.037 -0.142 0.000 0.614 45 A CB -1.160 17.743 19.000 -0.160 0.000 0.826 45 A HN 0.466 nan 8.150 nan 0.000 0.442 46 I N 0.018 120.524 120.570 -0.107 0.000 2.286 46 I HA -0.283 3.887 4.170 0.000 0.000 0.248 46 I C 2.902 178.961 176.117 -0.097 0.000 1.115 46 I CA 1.003 62.252 61.300 -0.084 0.000 1.392 46 I CB -0.405 37.563 38.000 -0.054 0.000 1.065 46 I HN 0.351 nan 8.210 nan 0.000 0.418 47 A N 1.125 123.870 122.820 -0.126 0.000 1.940 47 A HA -0.234 4.086 4.320 0.000 0.000 0.219 47 A C 2.540 180.041 177.584 -0.138 0.000 1.176 47 A CA 2.214 54.176 52.037 -0.125 0.000 0.631 47 A CB -0.806 18.107 19.000 -0.145 0.000 0.814 47 A HN 0.554 nan 8.150 nan 0.000 0.446 48 S N -0.484 115.104 115.700 -0.187 0.000 2.368 48 S HA -0.294 4.176 4.470 0.000 0.000 0.225 48 S C 2.058 176.604 174.600 -0.090 0.000 1.030 48 S CA 1.639 59.747 58.200 -0.153 0.000 0.999 48 S CB -0.504 62.590 63.200 -0.178 0.000 0.844 48 S HN 0.601 nan 8.310 nan 0.000 0.459 49 Q N 0.922 120.675 119.800 -0.079 0.000 2.046 49 Q HA 0.108 4.448 4.340 0.000 0.000 0.200 49 Q C 1.854 177.827 176.000 -0.044 0.000 0.975 49 Q CA 1.209 56.980 55.803 -0.052 0.000 0.836 49 Q CB -0.541 28.168 28.738 -0.047 0.000 0.896 49 Q HN 0.569 nan 8.270 nan 0.000 0.428 50 L N 1.305 122.499 121.223 -0.048 0.000 2.737 50 L HA 0.133 4.473 4.340 0.000 0.000 0.246 50 L C -0.341 176.507 176.870 -0.037 0.000 1.153 50 L CA 0.415 55.231 54.840 -0.039 0.000 0.920 50 L CB -0.602 41.433 42.059 -0.039 0.000 1.090 50 L HN 0.012 nan 8.230 nan 0.000 0.430 51 T N 1.466 115.996 114.554 -0.040 0.000 2.903 51 T HA 0.153 4.503 4.350 0.000 0.000 0.314 51 T C -1.949 172.737 174.700 -0.023 0.000 1.078 51 T CA -0.529 61.550 62.100 -0.034 0.000 1.114 51 T CB 0.381 69.228 68.868 -0.034 0.000 0.987 51 T HN 0.192 nan 8.240 nan 0.000 0.548 52 P HA 0.182 nan 4.420 nan 0.000 0.273 52 P C 0.453 177.747 177.300 -0.010 0.000 1.250 52 P CA -0.566 62.526 63.100 -0.013 0.000 0.793 52 P CB 0.449 32.143 31.700 -0.010 0.000 1.011 53 K N 0.152 120.547 120.400 -0.008 0.000 2.665 53 K HA 0.065 4.385 4.320 0.000 0.000 0.196 53 K C 0.434 177.032 176.600 -0.004 0.000 1.021 53 K CA 0.143 56.426 56.287 -0.006 0.000 1.066 53 K CB -1.234 31.263 32.500 -0.005 0.000 0.849 53 K HN 0.401 nan 8.250 nan 0.000 0.500 54 A N 1.928 124.746 122.820 -0.004 0.000 2.899 54 A HA 0.147 4.467 4.320 0.000 0.000 0.287 54 A C 0.458 178.042 177.584 0.000 0.000 1.715 54 A CA -0.160 51.876 52.037 -0.001 0.000 1.393 54 A CB -0.883 18.116 19.000 -0.001 0.000 1.070 54 A HN 0.257 nan 8.150 nan 0.000 0.587 68 P HA 0.224 nan 4.420 nan 0.000 0.272 68 P C -0.894 175.950 177.300 -0.759 0.000 1.230 68 P CA 0.468 63.171 63.100 -0.662 0.000 0.788 68 P CB 0.468 31.650 31.700 -0.863 0.000 0.949 69 Y N 0.645 120.753 120.300 -0.320 0.000 2.956 69 Y HA 0.630 5.180 4.550 -0.000 0.000 0.418 69 Y C 0.708 176.519 175.900 -0.149 0.000 1.266 69 Y CA -0.509 57.480 58.100 -0.185 0.000 1.522 69 Y CB 0.244 38.645 38.460 -0.098 0.000 1.524 69 Y HN 0.115 nan 8.280 nan 0.000 0.799 70 I N 1.424 122.102 120.570 0.181 0.000 2.763 70 I HA 0.107 4.277 4.170 0.000 0.000 0.279 70 I C -2.580 173.637 176.117 0.166 0.000 1.495 70 I CA -1.298 60.104 61.300 0.171 0.000 1.125 70 I CB 2.131 40.252 38.000 0.201 0.000 1.467 70 I HN 0.450 nan 8.210 nan 0.000 0.423 71 P HA 0.063 nan 4.420 nan 0.000 0.253 71 P C 0.384 177.828 177.300 0.241 0.000 1.260 71 P CA 0.336 63.522 63.100 0.143 0.000 0.800 71 P CB -0.237 31.518 31.700 0.091 0.000 1.162 72 Y N -0.721 119.628 120.300 0.082 0.000 4.177 72 Y HA -0.232 4.318 4.550 0.000 0.000 0.227 72 Y C -1.123 174.827 175.900 0.083 0.000 1.154 72 Y CA 0.165 58.313 58.100 0.081 0.000 1.887 72 Y CB -1.967 36.526 38.460 0.055 0.000 1.594 72 Y HN -0.092 nan 8.280 nan 0.000 0.668 73 V N -1.202 118.745 119.914 0.055 0.000 3.147 73 V HA 0.842 4.962 4.120 0.000 0.000 0.306 73 V C 0.605 176.730 176.094 0.051 0.000 1.209 73 V CA -0.170 62.139 62.300 0.015 0.000 1.023 73 V CB 1.650 33.516 31.823 0.072 0.000 1.059 73 V HN 0.522 nan 8.190 nan 0.000 0.435 74 G N 1.960 110.798 108.800 0.062 0.000 3.827 74 G HA2 0.142 4.102 3.960 0.000 0.000 0.218 74 G HA3 0.142 4.102 3.960 0.000 0.000 0.218 74 G C -0.520 174.452 174.900 0.122 0.000 0.892 74 G CA 0.508 45.711 45.100 0.172 0.000 0.857 74 G HN 0.878 nan 8.290 nan 0.000 0.508 105 D N -0.663 119.697 120.400 -0.068 0.000 2.723 105 D HA 0.426 5.066 4.640 0.000 0.000 0.247 105 D C 0.729 177.028 176.300 -0.001 0.000 1.134 105 D CA -0.688 53.281 54.000 -0.053 0.000 1.099 105 D CB -0.108 40.683 40.800 -0.015 0.000 1.287 105 D HN 0.188 nan 8.370 nan 0.000 0.634 106 F N -1.105 118.851 119.950 0.010 0.000 2.163 106 F HA 0.253 4.780 4.527 -0.000 0.000 0.297 106 F C 0.745 176.672 175.800 0.213 0.000 1.094 106 F CA 0.443 58.488 58.000 0.075 0.000 1.290 106 F CB -0.106 38.913 39.000 0.031 0.000 1.017 106 F HN 0.118 nan 8.300 nan 0.000 0.483 107 F N 0.925 120.998 119.950 0.205 0.000 2.653 107 F HA 0.313 4.840 4.527 -0.000 0.000 0.327 107 F C -0.500 175.394 175.800 0.157 0.000 1.195 107 F CA -1.564 56.523 58.000 0.145 0.000 0.993 107 F CB 1.129 40.197 39.000 0.114 0.000 1.259 107 F HN -0.148 nan 8.300 nan 0.000 0.478 108 K N 4.599 124.919 120.400 -0.133 0.000 2.533 108 K HA 0.654 4.975 4.320 0.000 0.000 0.207 108 K C -1.208 175.308 176.600 -0.140 0.000 1.052 108 K CA -0.373 55.902 56.287 -0.020 0.000 1.030 108 K CB 0.904 33.448 32.500 0.073 0.000 1.522 108 K HN 0.650 nan 8.250 nan 0.000 0.543 109 E N 1.151 121.296 120.200 -0.092 0.000 2.409 109 E HA 0.220 4.570 4.350 0.000 0.000 0.280 109 E C -3.059 173.603 176.600 0.102 0.000 1.079 109 E CA -2.269 54.093 56.400 -0.063 0.000 0.840 109 E CB 1.772 31.342 29.700 -0.216 0.000 1.309 109 E HN 0.255 nan 8.360 nan 0.000 0.447 110 P HA 0.104 nan 4.420 nan 0.000 0.280 110 P C -0.913 176.394 177.300 0.013 0.000 1.300 110 P CA -0.047 63.000 63.100 -0.089 0.000 0.785 110 P CB -0.244 31.339 31.700 -0.194 0.000 0.874 111 F N 1.149 121.145 119.950 0.078 0.000 2.362 111 F HA 0.641 5.168 4.527 0.000 0.000 0.311 111 F C 0.107 175.825 175.800 -0.136 0.000 1.161 111 F CA -0.957 57.068 58.000 0.040 0.000 1.085 111 F CB -0.333 38.658 39.000 -0.014 0.000 1.311 111 F HN 0.052 nan 8.300 nan 0.000 0.524 112 T N 2.438 117.058 114.554 0.110 0.000 2.795 112 T HA 0.244 4.594 4.350 0.000 0.000 0.282 112 T C -0.102 174.382 174.700 -0.361 0.000 0.980 112 T CA -0.818 61.202 62.100 -0.134 0.000 1.012 112 T CB 0.438 69.218 68.868 -0.146 0.000 0.936 112 T HN 0.777 nan 8.240 nan 0.000 0.457 113 N N 1.788 120.322 118.700 -0.276 0.000 2.458 113 N HA 0.248 4.988 4.740 0.000 0.000 0.271 113 N C -0.230 175.106 175.510 -0.290 0.000 1.210 113 N CA -0.709 52.142 53.050 -0.332 0.000 0.978 113 N CB 1.321 39.781 38.487 -0.044 0.000 1.206 113 N HN 0.723 nan 8.380 nan 0.000 0.536 114 W N -1.006 120.401 121.300 0.177 0.000 4.011 114 W HA 0.267 4.927 4.660 -0.000 0.000 0.213 114 W C 0.554 177.145 176.519 0.120 0.000 1.060 114 W CA -0.463 56.952 57.345 0.118 0.000 1.775 114 W CB -0.683 28.823 29.460 0.077 0.000 0.793 114 W HN 0.435 nan 8.180 nan 0.000 0.863 115 N N 3.908 122.870 118.700 0.438 0.000 2.434 115 N HA 0.018 4.758 4.740 0.000 0.000 0.273 115 N C 0.010 175.659 175.510 0.232 0.000 1.210 115 N CA 0.390 53.639 53.050 0.330 0.000 0.992 115 N CB 0.479 39.225 38.487 0.432 0.000 1.355 115 N HN 0.358 nan 8.380 nan 0.000 0.495 116 K N 0.714 121.212 120.400 0.163 0.000 2.500 116 K HA 0.045 4.365 4.320 0.000 0.000 0.206 116 K C 0.483 177.120 176.600 0.062 0.000 1.034 116 K CA -0.135 56.215 56.287 0.106 0.000 1.179 116 K CB 0.374 32.926 32.500 0.087 0.000 0.884 116 K HN 0.541 nan 8.250 nan 0.000 0.493 117 S N -0.625 115.100 115.700 0.042 0.000 2.800 117 S HA 0.154 4.624 4.470 0.000 0.000 0.266 117 S C 0.351 174.858 174.600 -0.155 0.000 1.029 117 S CA -0.351 57.828 58.200 -0.035 0.000 1.302 117 S CB 0.617 63.797 63.200 -0.033 0.000 1.212 117 S HN 0.288 nan 8.310 nan 0.000 0.683 118 G N 1.066 109.750 108.800 -0.193 0.000 2.491 118 G HA2 0.565 4.525 3.960 0.000 0.000 0.327 118 G HA3 0.565 4.525 3.960 0.000 0.000 0.327 118 G C -0.530 174.171 174.900 -0.331 0.000 1.189 118 G CA -0.930 43.743 45.100 -0.712 0.000 0.956 118 G HN 0.502 nan 8.290 nan 0.000 0.491 119 L N 1.060 122.017 121.223 -0.444 0.000 2.827 119 L HA 0.079 4.419 4.340 0.000 0.000 0.280 119 L C 1.554 178.638 176.870 0.357 0.000 1.122 119 L CA -0.062 54.832 54.840 0.089 0.000 1.044 119 L CB 0.084 42.278 42.059 0.224 0.000 1.402 119 L HN 0.635 nan 8.230 nan 0.000 0.467 120 R N 2.698 123.339 120.500 0.234 0.000 2.210 120 R HA 0.098 4.438 4.340 0.000 0.000 0.203 120 R C 0.211 176.628 176.300 0.195 0.000 1.010 120 R CA 0.381 56.644 56.100 0.272 0.000 1.008 120 R CB 0.252 30.686 30.300 0.223 0.000 0.923 120 R HN 0.697 nan 8.270 nan 0.000 0.469 121 Q N 0.355 120.213 119.800 0.097 0.000 2.438 121 Q HA 0.316 4.656 4.340 0.000 0.000 0.272 121 Q C -2.159 173.815 176.000 -0.044 0.000 0.994 121 Q CA -0.587 55.190 55.803 -0.043 0.000 0.887 121 Q CB 1.978 30.638 28.738 -0.129 0.000 1.432 121 Q HN 0.116 nan 8.270 nan 0.000 0.392 122 L N 3.989 125.166 121.223 -0.077 0.000 2.406 122 L HA 0.809 5.149 4.340 0.000 0.000 0.272 122 L C -1.467 175.368 176.870 -0.058 0.000 0.980 122 L CA -0.354 54.475 54.840 -0.019 0.000 0.831 122 L CB 1.354 43.453 42.059 0.068 0.000 1.253 122 L HN 0.905 nan 8.230 nan 0.000 0.406 123 C N 1.603 120.847 119.300 -0.093 0.000 2.547 123 C HA 0.976 5.436 4.460 0.000 0.000 0.313 123 C C 0.503 175.375 174.990 -0.197 0.000 1.191 123 C CA 0.244 59.179 59.018 -0.138 0.000 1.474 123 C CB 0.601 28.261 27.740 -0.133 0.000 2.081 123 C HN 1.001 nan 8.230 nan 0.000 0.476 124 T N -1.556 112.795 114.554 -0.338 0.000 2.551 124 T HA 0.506 4.856 4.350 0.000 0.000 0.249 124 T C 0.117 174.638 174.700 -0.298 0.000 0.851 124 T CA -0.005 61.866 62.100 -0.382 0.000 1.149 124 T CB 0.850 69.324 68.868 -0.656 0.000 1.456 124 T HN 0.571 nan 8.240 nan 0.000 0.514 125 D N -0.086 120.141 120.400 -0.288 0.000 2.327 125 D HA 0.088 4.728 4.640 0.000 0.000 0.205 125 D C 1.844 178.043 176.300 -0.167 0.000 0.989 125 D CA 0.574 54.469 54.000 -0.175 0.000 0.873 125 D CB 0.304 41.028 40.800 -0.127 0.000 0.955 125 D HN 0.479 nan 8.370 nan 0.000 0.515 126 Q N -0.492 119.135 119.800 -0.288 0.000 2.378 126 Q HA 0.159 4.499 4.340 0.000 0.000 0.216 126 Q C 0.164 176.169 176.000 0.008 0.000 0.892 126 Q CA 0.329 56.048 55.803 -0.140 0.000 0.931 126 Q CB 1.111 29.811 28.738 -0.063 0.000 1.086 126 Q HN 0.284 nan 8.270 nan 0.000 0.528 127 F N -3.226 116.719 119.950 -0.009 0.000 3.485 127 F HA 0.487 5.014 4.527 0.000 0.000 0.328 127 F C -1.385 174.401 175.800 -0.024 0.000 1.111 127 F CA -1.169 56.831 58.000 -0.000 0.000 0.847 127 F CB 0.956 39.958 39.000 0.003 0.000 1.558 127 F HN -0.390 nan 8.300 nan 0.000 0.491 128 T N 2.394 117.202 114.554 0.424 0.000 3.313 128 T HA 0.333 4.683 4.350 0.000 0.000 0.333 128 T C -0.998 173.678 174.700 -0.040 0.000 0.904 128 T CA -0.326 61.827 62.100 0.088 0.000 1.079 128 T CB 0.718 69.532 68.868 -0.090 0.000 1.017 128 T HN 0.901 nan 8.240 nan 0.000 0.471 129 M N 3.926 123.546 119.600 0.032 0.000 2.228 129 M HA 0.557 5.037 4.480 0.000 0.000 0.351 129 M C -1.487 174.699 176.300 -0.190 0.000 1.233 129 M CA 0.194 55.507 55.300 0.021 0.000 1.129 129 M CB 0.233 32.872 32.600 0.064 0.000 1.604 129 M HN 0.491 nan 8.290 nan 0.000 0.457 130 F N 5.900 125.931 119.950 0.135 0.000 2.500 130 F HA 0.395 4.922 4.527 0.000 0.000 0.349 130 F C -0.731 175.183 175.800 0.190 0.000 1.127 130 F CA -0.744 57.352 58.000 0.161 0.000 0.998 130 F CB 0.808 39.900 39.000 0.153 0.000 1.237 130 F HN 0.368 nan 8.300 nan 0.000 0.439 131 I N 4.440 125.208 120.570 0.329 0.000 2.294 131 I HA 0.010 4.180 4.170 0.000 0.000 0.295 131 I C -0.633 175.682 176.117 0.330 0.000 1.098 131 I CA -0.414 61.044 61.300 0.262 0.000 1.277 131 I CB -0.263 37.854 38.000 0.196 0.000 1.434 131 I HN 0.388 nan 8.210 nan 0.000 0.498 132 Y N 7.614 128.032 120.300 0.197 0.000 2.595 132 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 132 Y C 0.010 176.010 175.900 0.167 0.000 0.996 132 Y CA -1.140 57.077 58.100 0.196 0.000 1.260 132 Y CB 0.318 38.888 38.460 0.183 0.000 1.108 132 Y HN 0.662 nan 8.280 nan 0.000 0.509 133 Q N 2.966 122.655 119.800 -0.184 0.000 2.245 133 Q HA 0.590 4.930 4.340 0.000 0.000 0.256 133 Q C -0.523 175.232 176.000 -0.409 0.000 0.942 133 Q CA -0.873 54.711 55.803 -0.366 0.000 0.896 133 Q CB 1.541 30.086 28.738 -0.322 0.000 1.272 133 Q HN 0.611 nan 8.270 nan 0.000 0.442 134 T N -0.216 114.013 114.554 -0.542 0.000 2.913 134 T HA 0.200 4.550 4.350 0.000 0.000 0.287 134 T C 0.981 175.250 174.700 -0.719 0.000 1.008 134 T CA -0.921 60.782 62.100 -0.662 0.000 1.067 134 T CB 0.810 69.159 68.868 -0.866 0.000 0.996 134 T HN 0.769 nan 8.240 nan 0.000 0.513 135 L N 1.943 122.346 121.223 -1.367 0.000 2.129 135 L HA -0.128 4.212 4.340 0.000 0.000 0.212 135 L C 2.705 179.262 176.870 -0.522 0.000 1.087 135 L CA 2.116 56.333 54.840 -1.038 0.000 0.757 135 L CB -0.733 40.484 42.059 -1.404 0.000 0.896 135 L HN 1.079 nan 8.230 nan 0.000 0.434 136 T N -3.724 110.561 114.554 -0.449 0.000 3.155 136 T HA 0.098 4.448 4.350 0.000 0.000 0.264 136 T C 1.378 175.959 174.700 -0.198 0.000 1.160 136 T CA 0.637 62.604 62.100 -0.222 0.000 1.075 136 T CB -0.056 68.767 68.868 -0.074 0.000 0.921 136 T HN 0.631 nan 8.240 nan 0.000 0.533 137 G N 0.928 109.575 108.800 -0.255 0.000 2.241 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 137 G C 0.034 174.780 174.900 -0.257 0.000 0.998 137 G CA -0.004 44.978 45.100 -0.196 0.000 0.621 137 G HN 0.646 nan 8.290 nan 0.000 0.519 138 L N 0.766 121.801 121.223 -0.313 0.000 2.485 138 L HA 0.358 4.698 4.340 0.000 0.000 0.275 138 L C 0.616 177.205 176.870 -0.468 0.000 1.207 138 L CA 0.489 55.073 54.840 -0.427 0.000 0.855 138 L CB 0.483 42.244 42.059 -0.495 0.000 1.114 138 L HN 0.105 nan 8.230 nan 0.000 0.485 139 K N 4.109 124.201 120.400 -0.512 0.000 2.559 139 K HA 0.429 4.749 4.320 0.000 0.000 0.249 139 K C -1.365 175.035 176.600 -0.334 0.000 0.958 139 K CA -0.422 55.628 56.287 -0.395 0.000 0.901 139 K CB 1.258 33.499 32.500 -0.430 0.000 1.124 139 K HN 0.167 nan 8.250 nan 0.000 0.437 140 F N 1.880 121.751 119.950 -0.133 0.000 2.410 140 F HA 0.307 4.834 4.527 -0.000 0.000 0.349 140 F C 0.344 176.213 175.800 0.116 0.000 1.117 140 F CA -0.906 57.116 58.000 0.036 0.000 1.104 140 F CB 1.229 40.309 39.000 0.134 0.000 1.122 140 F HN 0.050 nan 8.300 nan 0.000 0.483 141 V N 2.142 122.221 119.914 0.275 0.000 2.604 141 V HA 0.811 4.931 4.120 0.000 0.000 0.305 141 V C -0.297 175.941 176.094 0.240 0.000 1.043 141 V CA -1.195 61.251 62.300 0.243 0.000 0.888 141 V CB 1.467 33.373 31.823 0.138 0.000 0.995 141 V HN 0.875 nan 8.190 nan 0.000 0.429 142 A N 5.423 128.415 122.820 0.287 0.000 2.271 142 A HA 0.804 5.124 4.320 0.000 0.000 0.317 142 A C -0.661 177.059 177.584 0.227 0.000 1.245 142 A CA -0.460 51.715 52.037 0.231 0.000 0.857 142 A CB 0.475 19.599 19.000 0.207 0.000 1.175 142 A HN 0.626 nan 8.150 nan 0.000 0.512 143 I N 2.271 122.883 120.570 0.071 0.000 2.321 143 I HA 0.303 4.473 4.170 0.000 0.000 0.291 143 I C 0.193 176.324 176.117 0.023 0.000 0.998 143 I CA 0.149 61.444 61.300 -0.008 0.000 1.227 143 I CB 1.289 39.172 38.000 -0.195 0.000 1.368 143 I HN 0.503 nan 8.210 nan 0.000 0.466 144 S N 3.690 119.477 115.700 0.145 0.000 2.456 144 S HA 0.165 4.635 4.470 0.000 0.000 0.316 144 S C 1.180 175.886 174.600 0.176 0.000 1.089 144 S CA -0.556 57.733 58.200 0.149 0.000 1.101 144 S CB 1.359 64.700 63.200 0.236 0.000 0.995 144 S HN 0.745 nan 8.310 nan 0.000 0.468 145 S N 2.643 118.410 115.700 0.113 0.000 2.419 145 S HA -0.096 4.374 4.470 0.000 0.000 0.235 145 S C 1.154 175.830 174.600 0.127 0.000 1.019 145 S CA 0.794 59.070 58.200 0.127 0.000 0.982 145 S CB -0.512 62.733 63.200 0.076 0.000 0.789 145 S HN 0.771 nan 8.310 nan 0.000 0.490 146 S N 0.447 116.214 115.700 0.112 0.000 2.608 146 S HA 0.582 5.052 4.470 0.000 0.000 0.261 146 S C 0.301 174.966 174.600 0.108 0.000 1.314 146 S CA -0.624 57.630 58.200 0.091 0.000 0.992 146 S CB 0.913 64.160 63.200 0.079 0.000 0.935 146 S HN 0.237 nan 8.310 nan 0.000 0.564 147 V N 0.887 120.842 119.914 0.069 0.000 3.707 147 V HA 0.689 4.809 4.120 0.000 0.000 0.293 147 V C 0.209 176.334 176.094 0.052 0.000 1.307 147 V CA -0.960 61.365 62.300 0.042 0.000 0.971 147 V CB 1.549 33.368 31.823 -0.005 0.000 1.263 147 V HN 1.017 nan 8.190 nan 0.000 0.473 170 L N 2.334 123.574 121.223 0.028 0.000 2.362 170 L HA 0.284 4.624 4.340 0.000 0.000 0.219 170 L C 2.289 179.185 176.870 0.044 0.000 1.134 170 L CA 1.820 56.666 54.840 0.009 0.000 0.807 170 L CB -0.470 41.569 42.059 -0.033 0.000 0.927 170 L HN 0.301 nan 8.230 nan 0.000 0.447 171 A N -0.369 122.509 122.820 0.097 0.000 1.972 171 A HA -0.169 4.152 4.320 0.000 0.000 0.219 171 A C 2.175 179.873 177.584 0.190 0.000 1.169 171 A CA 1.876 54.001 52.037 0.146 0.000 0.635 171 A CB -0.707 18.441 19.000 0.246 0.000 0.810 171 A HN 0.492 nan 8.150 nan 0.000 0.446 172 I N -1.217 119.550 120.570 0.328 0.000 2.353 172 I HA -0.235 3.935 4.170 0.000 0.000 0.248 172 I C 2.647 178.836 176.117 0.119 0.000 1.119 172 I CA 1.458 63.012 61.300 0.422 0.000 1.417 172 I CB -0.347 37.858 38.000 0.341 0.000 1.078 172 I HN 0.320 nan 8.210 nan 0.000 0.421 173 Q N 1.419 121.262 119.800 0.072 0.000 2.096 173 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 173 Q C 2.191 178.187 176.000 -0.007 0.000 0.982 173 Q CA 2.017 57.843 55.803 0.039 0.000 0.850 173 Q CB -0.355 28.404 28.738 0.035 0.000 0.901 173 Q HN 0.729 nan 8.270 nan 0.000 0.422 174 I N -2.250 118.280 120.570 -0.067 0.000 2.163 174 I HA -0.181 3.989 4.170 0.000 0.000 0.243 174 I C 2.070 178.101 176.117 -0.143 0.000 1.085 174 I CA 1.780 63.022 61.300 -0.096 0.000 1.347 174 I CB -0.581 37.333 38.000 -0.144 0.000 1.044 174 I HN 0.121 nan 8.210 nan 0.000 0.408 175 A N 0.679 123.283 122.820 -0.359 0.000 1.930 175 A HA -0.194 4.126 4.320 0.000 0.000 0.217 175 A C 1.853 179.366 177.584 -0.118 0.000 1.175 175 A CA 2.029 53.853 52.037 -0.354 0.000 0.627 175 A CB -0.879 17.558 19.000 -0.939 0.000 0.815 175 A HN 0.536 nan 8.150 nan 0.000 0.443 176 D N -0.089 120.260 120.400 -0.084 0.000 2.123 176 D HA -0.124 4.516 4.640 0.000 0.000 0.196 176 D C 1.906 178.156 176.300 -0.082 0.000 0.992 176 D CA 1.304 55.244 54.000 -0.100 0.000 0.833 176 D CB -0.255 40.580 40.800 0.058 0.000 0.954 176 D HN 0.550 nan 8.370 nan 0.000 0.455 177 N N -0.888 117.859 118.700 0.079 0.000 2.135 177 N HA -0.131 4.609 4.740 0.000 0.000 0.186 177 N C 1.731 177.215 175.510 -0.043 0.000 1.027 177 N CA 0.462 53.577 53.050 0.108 0.000 0.849 177 N CB -0.141 38.452 38.487 0.175 0.000 1.002 177 N HN 0.135 nan 8.380 nan 0.000 0.425 178 F N 2.325 122.182 119.950 -0.155 0.000 2.146 178 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 178 F C 2.068 177.750 175.800 -0.197 0.000 1.096 178 F CA 0.970 58.869 58.000 -0.169 0.000 1.275 178 F CB -0.178 38.738 39.000 -0.141 0.000 1.008 178 F HN -0.061 nan 8.300 nan 0.000 0.480 179 L N -0.027 121.128 121.223 -0.114 0.000 2.072 179 L HA -0.162 4.178 4.340 0.000 0.000 0.205 179 L C 2.708 179.377 176.870 -0.334 0.000 1.079 179 L CA 1.220 55.962 54.840 -0.164 0.000 0.752 179 L CB -0.885 41.261 42.059 0.145 0.000 0.906 179 L HN 0.115 nan 8.230 nan 0.000 0.436 180 R N 1.332 121.527 120.500 -0.508 0.000 2.105 180 R HA -0.170 4.170 4.340 0.000 0.000 0.239 180 R C 2.101 178.182 176.300 -0.365 0.000 1.135 180 R CA 1.447 57.302 56.100 -0.409 0.000 0.967 180 R CB -0.068 29.740 30.300 -0.819 0.000 0.861 180 R HN 0.377 nan 8.270 nan 0.000 0.442 181 K N -0.246 119.855 120.400 -0.498 0.000 2.026 181 K HA -0.079 4.241 4.320 0.000 0.000 0.208 181 K C 2.064 178.261 176.600 -0.671 0.000 1.048 181 K CA 1.544 57.426 56.287 -0.675 0.000 0.929 181 K CB -0.090 31.962 32.500 -0.746 0.000 0.713 181 K HN 0.014 nan 8.250 nan 0.000 0.439 182 V N 0.785 120.309 119.914 -0.649 0.000 2.427 182 V HA -0.252 3.868 4.120 0.000 0.000 0.248 182 V C 2.079 177.977 176.094 -0.327 0.000 1.051 182 V CA 1.578 63.604 62.300 -0.457 0.000 1.048 182 V CB -0.607 30.972 31.823 -0.406 0.000 0.666 182 V HN 0.290 nan 8.190 nan 0.000 0.456 183 Y N 0.155 119.964 120.300 -0.818 0.000 2.181 183 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 183 Y C 2.615 178.439 175.900 -0.128 0.000 1.146 183 Y CA 1.588 59.195 58.100 -0.821 0.000 1.164 183 Y CB -0.942 37.132 38.460 -0.643 0.000 0.982 183 Y HN 0.254 nan 8.280 nan 0.000 0.515 184 C N -0.212 118.941 119.300 -0.244 0.000 2.413 184 C HA -0.159 4.301 4.460 0.000 0.000 0.276 184 C C 2.729 177.660 174.990 -0.099 0.000 1.248 184 C CA 1.203 60.084 59.018 -0.229 0.000 1.742 184 C CB -1.705 25.922 27.740 -0.188 0.000 2.017 184 C HN 0.673 nan 8.230 nan 0.000 0.481 185 L N -0.026 121.144 121.223 -0.089 0.000 2.012 185 L HA -0.110 4.230 4.340 0.000 0.000 0.210 185 L C 2.269 179.243 176.870 0.174 0.000 1.073 185 L CA 2.227 57.107 54.840 0.068 0.000 0.748 185 L CB -1.364 40.746 42.059 0.086 0.000 0.891 185 L HN 0.613 nan 8.230 nan 0.000 0.431 186 Y N -0.311 119.994 120.300 0.009 0.000 2.207 186 Y HA -0.289 4.261 4.550 0.000 0.000 0.287 186 Y C 2.635 178.414 175.900 -0.201 0.000 1.156 186 Y CA 1.805 59.758 58.100 -0.245 0.000 1.182 186 Y CB -0.294 38.199 38.460 0.055 0.000 0.979 186 Y HN 0.344 nan 8.280 nan 0.000 0.521 187 S N -0.540 115.129 115.700 -0.051 0.000 2.355 187 S HA -0.177 4.293 4.470 0.000 0.000 0.222 187 S C 1.593 176.116 174.600 -0.128 0.000 1.031 187 S CA 1.438 59.531 58.200 -0.177 0.000 0.993 187 S CB -0.611 62.469 63.200 -0.199 0.000 0.859 187 S HN 0.493 nan 8.310 nan 0.000 0.453 188 D N 0.506 120.930 120.400 0.039 0.000 2.103 188 D HA 0.031 4.671 4.640 0.000 0.000 0.199 188 D C 1.745 178.069 176.300 0.039 0.000 0.978 188 D CA 1.136 55.198 54.000 0.102 0.000 0.829 188 D CB -0.339 40.669 40.800 0.345 0.000 0.981 188 D HN 0.439 nan 8.370 nan 0.000 0.464 189 Y N 0.190 120.389 120.300 -0.169 0.000 2.184 189 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 189 Y C 2.475 178.140 175.900 -0.391 0.000 1.129 189 Y CA 0.254 58.218 58.100 -0.226 0.000 1.144 189 Y CB -0.954 37.438 38.460 -0.113 0.000 0.995 189 Y HN -0.139 nan 8.280 nan 0.000 0.513 190 V N -0.440 119.164 119.914 -0.517 0.000 2.323 190 V HA -0.272 3.848 4.120 0.000 0.000 0.244 190 V C 2.314 178.128 176.094 -0.465 0.000 1.041 190 V CA 1.543 63.383 62.300 -0.768 0.000 1.025 190 V CB -0.535 30.439 31.823 -1.415 0.000 0.656 190 V HN 0.318 nan 8.190 nan 0.000 0.451 191 M N -0.358 118.974 119.600 -0.447 0.000 2.200 191 M HA -0.086 4.394 4.480 0.000 0.000 0.265 191 M C 1.980 178.199 176.300 -0.134 0.000 1.066 191 M CA 1.599 56.763 55.300 -0.226 0.000 1.127 191 M CB -1.008 31.459 32.600 -0.221 0.000 1.379 191 M HN 0.212 nan 8.290 nan 0.000 0.420 192 K N 0.165 120.467 120.400 -0.163 0.000 2.426 192 K HA 0.004 4.324 4.320 0.000 0.000 0.193 192 K C 0.191 176.713 176.600 -0.131 0.000 1.028 192 K CA 0.073 56.277 56.287 -0.139 0.000 1.047 192 K CB -0.089 32.312 32.500 -0.164 0.000 0.821 192 K HN 0.097 nan 8.250 nan 0.000 0.513 193 D N 1.159 121.482 120.400 -0.128 0.000 2.348 193 D HA 0.026 4.666 4.640 0.000 0.000 0.259 193 D C -1.861 174.418 176.300 -0.036 0.000 1.296 193 D CA -2.051 51.895 54.000 -0.089 0.000 0.931 193 D CB 1.119 41.869 40.800 -0.084 0.000 1.067 193 D HN -0.063 nan 8.370 nan 0.000 0.503 194 P HA -0.104 nan 4.420 nan 0.000 0.223 194 P C 0.586 177.870 177.300 -0.026 0.000 1.144 194 P CA 0.831 63.906 63.100 -0.041 0.000 0.783 194 P CB 0.142 31.815 31.700 -0.044 0.000 0.771 195 S N -2.655 113.039 115.700 -0.009 0.000 2.552 195 S HA 0.129 4.599 4.470 0.000 0.000 0.246 195 S C -0.233 174.406 174.600 0.065 0.000 1.019 195 S CA -0.628 57.576 58.200 0.008 0.000 1.045 195 S CB -0.947 62.254 63.200 0.002 0.000 0.784 195 S HN 0.024 nan 8.310 nan 0.000 0.453 196 Y N 2.546 122.793 120.300 -0.088 0.000 2.328 196 Y HA 0.584 5.134 4.550 -0.000 0.000 0.333 196 Y C -0.810 175.042 175.900 -0.080 0.000 0.958 196 Y CA -1.715 56.328 58.100 -0.095 0.000 1.167 196 Y CB 1.498 39.872 38.460 -0.142 0.000 1.151 196 Y HN 0.221 nan 8.280 nan 0.000 0.470 197 S N 7.579 122.963 115.700 -0.527 0.000 2.399 197 S HA 0.351 4.821 4.470 0.000 0.000 0.301 197 S C 0.239 174.263 174.600 -0.960 0.000 1.093 197 S CA -0.924 56.936 58.200 -0.567 0.000 1.077 197 S CB 0.079 63.133 63.200 -0.243 0.000 0.980 197 S HN 0.663 nan 8.310 nan 0.000 0.494 198 M N 2.619 121.633 119.600 -0.977 0.000 2.122 198 M HA -0.100 4.380 4.480 0.000 0.000 0.290 198 M C 1.058 177.221 176.300 -0.227 0.000 0.953 198 M CA 0.963 55.883 55.300 -0.633 0.000 0.996 198 M CB -0.654 31.786 32.600 -0.266 0.000 1.316 198 M HN 0.732 nan 8.290 nan 0.000 0.400 199 E N -2.052 118.159 120.200 0.018 0.000 2.670 199 E HA -0.234 4.116 4.350 0.000 0.000 0.257 199 E C -0.468 176.174 176.600 0.069 0.000 1.186 199 E CA 1.094 57.523 56.400 0.048 0.000 0.734 199 E CB -1.390 28.299 29.700 -0.018 0.000 1.325 199 E HN 0.467 nan 8.360 nan 0.000 0.426 200 M N 0.181 119.876 119.600 0.158 0.000 2.528 200 M HA 0.363 4.843 4.480 0.000 0.000 0.321 200 M C -2.074 174.386 176.300 0.267 0.000 1.153 200 M CA -2.578 52.824 55.300 0.170 0.000 0.951 200 M CB 1.132 33.789 32.600 0.096 0.000 1.705 200 M HN -0.309 nan 8.290 nan 0.000 0.451 201 P HA 0.011 nan 4.420 nan 0.000 0.271 201 P C -0.820 176.532 177.300 0.087 0.000 1.212 201 P CA 0.406 63.577 63.100 0.118 0.000 0.788 201 P CB 0.289 32.045 31.700 0.093 0.000 0.865 202 I N 1.432 122.003 120.570 0.001 0.000 2.371 202 I HA 0.322 4.492 4.170 0.000 0.000 0.282 202 I C 1.300 177.376 176.117 -0.069 0.000 1.031 202 I CA -0.367 60.830 61.300 -0.172 0.000 1.180 202 I CB 0.779 38.555 38.000 -0.373 0.000 1.336 202 I HN 0.148 nan 8.210 nan 0.000 0.467 203 R N 3.228 123.707 120.500 -0.035 0.000 3.782 203 R HA 0.185 4.525 4.340 0.000 0.000 0.291 203 R C 0.189 176.485 176.300 -0.007 0.000 1.539 203 R CA -0.120 55.986 56.100 0.011 0.000 1.345 203 R CB 0.432 30.750 30.300 0.030 0.000 1.408 203 R HN 0.565 nan 8.270 nan 0.000 0.654 204 S N -0.015 115.661 115.700 -0.040 0.000 2.475 204 S HA 0.062 4.532 4.470 0.000 0.000 0.281 204 S C 1.127 175.764 174.600 0.061 0.000 1.198 204 S CA -0.751 57.443 58.200 -0.009 0.000 1.063 204 S CB 0.961 64.131 63.200 -0.049 0.000 0.972 204 S HN 0.468 nan 8.310 nan 0.000 0.486 205 N N 4.200 122.937 118.700 0.061 0.000 2.142 205 N HA -0.093 4.647 4.740 0.000 0.000 0.186 205 N C 1.344 176.918 175.510 0.106 0.000 1.023 205 N CA 1.308 54.401 53.050 0.072 0.000 0.852 205 N CB -0.281 38.236 38.487 0.051 0.000 0.998 205 N HN 0.584 nan 8.380 nan 0.000 0.424 206 L N 0.323 121.637 121.223 0.150 0.000 2.109 206 L HA -0.005 4.335 4.340 0.000 0.000 0.207 206 L C 2.159 179.186 176.870 0.261 0.000 1.086 206 L CA 0.863 55.853 54.840 0.250 0.000 0.760 206 L CB -1.065 41.241 42.059 0.412 0.000 0.910 206 L HN 0.114 nan 8.230 nan 0.000 0.437 207 F N 0.801 120.776 119.950 0.041 0.000 2.126 207 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 207 F C 2.354 178.121 175.800 -0.055 0.000 1.096 207 F CA 1.463 59.409 58.000 -0.090 0.000 1.255 207 F CB -0.428 38.444 39.000 -0.213 0.000 0.997 207 F HN 0.233 nan 8.300 nan 0.000 0.479 208 D N -0.048 120.392 120.400 0.067 0.000 2.123 208 D HA -0.179 4.461 4.640 0.000 0.000 0.196 208 D C 1.977 178.246 176.300 -0.051 0.000 0.992 208 D CA 1.510 55.522 54.000 0.020 0.000 0.833 208 D CB -0.108 40.749 40.800 0.096 0.000 0.954 208 D HN 0.319 nan 8.370 nan 0.000 0.455 209 E N 1.057 121.242 120.200 -0.024 0.000 2.058 209 E HA -0.115 4.235 4.350 0.000 0.000 0.194 209 E C 2.042 178.580 176.600 -0.103 0.000 0.997 209 E CA 0.923 57.295 56.400 -0.045 0.000 0.801 209 E CB -0.040 29.659 29.700 -0.003 0.000 0.746 209 E HN 0.198 nan 8.360 nan 0.000 0.450 210 K N 0.063 120.365 120.400 -0.163 0.000 2.103 210 K HA -0.084 4.236 4.320 0.000 0.000 0.204 210 K C 2.175 178.633 176.600 -0.237 0.000 1.052 210 K CA 1.360 57.519 56.287 -0.212 0.000 0.945 210 K CB -0.084 32.221 32.500 -0.325 0.000 0.722 210 K HN 0.176 nan 8.250 nan 0.000 0.443 211 V N -0.753 118.960 119.914 -0.335 0.000 2.323 211 V HA -0.174 3.946 4.120 0.000 0.000 0.244 211 V C 2.014 178.028 176.094 -0.132 0.000 1.041 211 V CA 1.359 63.501 62.300 -0.263 0.000 1.025 211 V CB -0.592 31.037 31.823 -0.323 0.000 0.656 211 V HN 0.128 nan 8.190 nan 0.000 0.451 212 K N 0.360 120.654 120.400 -0.177 0.000 2.063 212 K HA -0.156 4.164 4.320 0.000 0.000 0.208 212 K C 2.400 178.870 176.600 -0.217 0.000 1.048 212 K CA 1.865 57.979 56.287 -0.289 0.000 0.928 212 K CB -0.249 32.099 32.500 -0.254 0.000 0.713 212 K HN 0.464 nan 8.250 nan 0.000 0.442 213 K N 0.258 120.577 120.400 -0.134 0.000 2.097 213 K HA -0.059 4.261 4.320 0.000 0.000 0.206 213 K C 2.125 178.699 176.600 -0.044 0.000 1.049 213 K CA 1.130 57.366 56.287 -0.086 0.000 0.933 213 K CB 0.008 32.472 32.500 -0.059 0.000 0.717 213 K HN 0.158 nan 8.250 nan 0.000 0.442 214 M N 0.588 120.177 119.600 -0.018 0.000 2.175 214 M HA -0.148 4.332 4.480 0.000 0.000 0.264 214 M C 2.221 178.668 176.300 0.245 0.000 1.063 214 M CA 1.306 56.671 55.300 0.108 0.000 1.119 214 M CB -0.107 32.508 32.600 0.023 0.000 1.377 214 M HN 0.068 nan 8.290 nan 0.000 0.415 215 V N -2.291 117.701 119.914 0.129 0.000 2.453 215 V HA -0.171 3.949 4.120 0.000 0.000 0.247 215 V C 1.590 177.636 176.094 -0.080 0.000 1.048 215 V CA 1.648 63.955 62.300 0.013 0.000 1.049 215 V CB -1.038 30.743 31.823 -0.069 0.000 0.672 215 V HN 0.446 nan 8.190 nan 0.000 0.457 216 E N 0.870 121.005 120.200 -0.109 0.000 2.107 216 E HA -0.141 4.209 4.350 0.000 0.000 0.191 216 E C 2.119 178.695 176.600 -0.041 0.000 0.982 216 E CA 1.244 57.592 56.400 -0.087 0.000 0.809 216 E CB -0.253 29.386 29.700 -0.101 0.000 0.756 216 E HN 0.623 nan 8.360 nan 0.000 0.459 217 N N 1.073 119.764 118.700 -0.015 0.000 2.084 217 N HA -0.145 4.595 4.740 0.000 0.000 0.190 217 N C 1.903 177.410 175.510 -0.004 0.000 1.030 217 N CA 0.716 53.768 53.050 0.003 0.000 0.849 217 N CB -0.276 38.227 38.487 0.027 0.000 1.012 217 N HN 0.101 nan 8.380 nan 0.000 0.423 218 L N 1.917 123.130 121.223 -0.017 0.000 2.083 218 L HA -0.069 4.272 4.340 0.000 0.000 0.209 218 L C 1.393 178.218 176.870 -0.075 0.000 1.083 218 L CA 1.276 56.074 54.840 -0.069 0.000 0.752 218 L CB -0.746 41.186 42.059 -0.211 0.000 0.899 218 L HN 0.239 nan 8.230 nan 0.000 0.433 219 Q N 0.000 119.760 119.800 -0.067 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 219 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481