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 3nxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.081 176.094 -0.021 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 G N 1.174 109.956 108.800 -0.030 0.000 2.714 2 G HA2 0.599 4.544 3.960 -0.025 0.000 0.197 2 G HA3 0.599 4.544 3.960 -0.025 0.000 0.197 2 G C 0.390 175.250 174.900 -0.067 0.000 1.449 2 G CA 0.311 45.392 45.100 -0.032 0.000 1.065 2 G HN 1.265 nan 8.290 nan 0.000 0.575 3 S N -1.145 114.493 115.700 -0.103 0.000 2.600 3 S HA 0.440 4.895 4.470 -0.025 0.000 0.265 3 S C -0.365 174.093 174.600 -0.237 0.000 1.325 3 S CA -0.405 57.692 58.200 -0.172 0.000 1.002 3 S CB 1.305 64.382 63.200 -0.204 0.000 0.921 3 S HN 0.634 nan 8.310 nan 0.000 0.554 4 L N 1.868 122.953 121.223 -0.230 0.000 2.317 4 L HA 0.627 4.952 4.340 -0.025 0.000 0.281 4 L C -0.865 175.846 176.870 -0.264 0.000 1.024 4 L CA -0.204 54.505 54.840 -0.218 0.000 0.810 4 L CB 0.997 43.000 42.059 -0.093 0.000 1.240 4 L HN 0.840 nan 8.230 nan 0.000 0.427 5 N N 3.247 121.742 118.700 -0.342 0.000 2.396 5 N HA 0.474 5.198 4.740 -0.025 0.000 0.275 5 N C -1.691 173.810 175.510 -0.015 0.000 1.218 5 N CA -0.436 52.430 53.050 -0.307 0.000 0.812 5 N CB 1.925 39.751 38.487 -1.103 0.000 1.592 5 N HN 0.484 nan 8.380 nan 0.000 0.480 6 C N 1.085 120.532 119.300 0.245 0.000 2.493 6 C HA 0.689 5.134 4.460 -0.025 0.000 0.326 6 C C 0.272 175.626 174.990 0.607 0.000 1.200 6 C CA -0.623 58.675 59.018 0.466 0.000 1.739 6 C CB 0.769 28.796 27.740 0.479 0.000 2.300 6 C HN 0.689 nan 8.230 nan 0.000 0.500 7 I N 2.287 123.264 120.570 0.679 0.000 2.582 7 I HA 0.834 4.989 4.170 -0.025 0.000 0.292 7 I C -1.209 175.170 176.117 0.438 0.000 1.066 7 I CA -0.209 61.438 61.300 0.578 0.000 1.053 7 I CB 1.474 39.784 38.000 0.516 0.000 1.241 7 I HN 0.502 nan 8.210 nan 0.000 0.421 8 V N 6.231 126.262 119.914 0.195 0.000 3.204 8 V HA 0.875 4.980 4.120 -0.025 0.000 0.298 8 V C -1.321 174.775 176.094 0.004 0.000 1.328 8 V CA -0.197 62.106 62.300 0.006 0.000 1.035 8 V CB 2.218 33.680 31.823 -0.602 0.000 1.095 8 V HN 0.897 nan 8.190 nan 0.000 0.442 9 A N 3.547 126.400 122.820 0.054 0.000 2.342 9 A HA 0.918 5.223 4.320 -0.025 0.000 0.323 9 A C -1.128 176.493 177.584 0.061 0.000 1.125 9 A CA -0.389 51.657 52.037 0.014 0.000 0.785 9 A CB 1.713 20.756 19.000 0.072 0.000 1.221 9 A HN 1.690 nan 8.150 nan 0.000 0.463 10 V N 2.679 122.521 119.914 -0.119 0.000 2.808 10 V HA 0.683 4.788 4.120 -0.025 0.000 0.308 10 V C 0.245 176.301 176.094 -0.064 0.000 1.099 10 V CA 0.137 62.443 62.300 0.010 0.000 0.920 10 V CB 2.282 34.039 31.823 -0.111 0.000 1.014 10 V HN 1.497 nan 8.190 nan 0.000 0.425 11 S N 4.043 119.828 115.700 0.140 0.000 2.661 11 S HA 0.227 4.682 4.470 -0.025 0.000 0.265 11 S C 0.981 175.664 174.600 0.138 0.000 1.225 11 S CA 0.571 58.861 58.200 0.150 0.000 0.986 11 S CB 1.016 64.494 63.200 0.462 0.000 1.008 11 S HN 0.953 nan 8.310 nan 0.000 0.565 12 Q N 0.909 120.785 119.800 0.126 0.000 2.167 12 Q HA -0.156 4.169 4.340 -0.025 0.000 0.202 12 Q C 1.073 177.149 176.000 0.127 0.000 0.970 12 Q CA 1.600 57.458 55.803 0.091 0.000 0.855 12 Q CB -0.346 28.425 28.738 0.054 0.000 0.911 12 Q HN 0.871 nan 8.270 nan 0.000 0.438 13 N N -0.484 118.326 118.700 0.183 0.000 2.313 13 N HA -0.029 4.696 4.740 -0.025 0.000 0.207 13 N C -0.057 175.667 175.510 0.355 0.000 1.141 13 N CA 0.278 53.463 53.050 0.224 0.000 0.830 13 N CB 0.477 39.112 38.487 0.245 0.000 1.008 13 N HN 0.226 nan 8.380 nan 0.000 0.481 14 M N -1.965 117.823 119.600 0.314 0.000 2.976 14 M HA -0.110 4.355 4.480 -0.025 0.000 0.206 14 M C 0.429 176.992 176.300 0.439 0.000 0.591 14 M CA 0.579 56.102 55.300 0.370 0.000 0.777 14 M CB -2.256 30.566 32.600 0.371 0.000 2.782 14 M HN 0.344 nan 8.290 nan 0.000 0.331 15 G N 1.267 110.257 108.800 0.317 0.000 2.432 15 G HA2 0.537 4.482 3.960 -0.025 0.000 0.257 15 G HA3 0.537 4.482 3.960 -0.025 0.000 0.257 15 G C 1.009 175.968 174.900 0.098 0.000 1.238 15 G CA -0.021 45.049 45.100 -0.050 0.000 0.838 15 G HN 0.728 nan 8.290 nan 0.000 0.547 16 I N -0.411 120.105 120.570 -0.090 0.000 4.439 16 I HA 0.547 4.702 4.170 -0.025 0.000 0.331 16 I C 0.595 176.577 176.117 -0.224 0.000 1.345 16 I CA -0.233 61.069 61.300 0.003 0.000 1.193 16 I CB 0.864 38.964 38.000 0.167 0.000 1.221 16 I HN 0.598 nan 8.210 nan 0.000 0.429 17 G N 1.370 109.977 108.800 -0.321 0.000 2.601 17 G HA2 0.527 4.472 3.960 -0.025 0.000 0.291 17 G HA3 0.527 4.472 3.960 -0.025 0.000 0.291 17 G C -2.064 172.651 174.900 -0.309 0.000 1.456 17 G CA -0.684 44.219 45.100 -0.329 0.000 0.804 17 G HN 0.102 nan 8.290 nan 0.000 0.499 18 K N 0.693 120.934 120.400 -0.266 0.000 2.588 18 K HA 0.371 4.676 4.320 -0.025 0.000 0.250 18 K C -0.217 176.296 176.600 -0.144 0.000 0.972 18 K CA -0.664 55.513 56.287 -0.183 0.000 0.821 18 K CB 0.722 33.120 32.500 -0.169 0.000 1.249 18 K HN 0.477 nan 8.250 nan 0.000 0.442 19 N N 2.457 121.100 118.700 -0.096 0.000 2.754 19 N HA -0.185 4.540 4.740 -0.025 0.000 0.248 19 N C 0.376 175.834 175.510 -0.086 0.000 1.093 19 N CA 1.575 54.580 53.050 -0.074 0.000 0.699 19 N CB -1.463 36.983 38.487 -0.068 0.000 1.016 19 N HN 1.106 nan 8.380 nan 0.000 0.552 20 G N -1.214 107.531 108.800 -0.091 0.000 2.179 20 G HA2 -0.311 3.634 3.960 -0.025 0.000 0.257 20 G HA3 -0.311 3.634 3.960 -0.025 0.000 0.257 20 G C -0.352 174.471 174.900 -0.128 0.000 1.010 20 G CA 0.763 45.811 45.100 -0.087 0.000 0.736 20 G HN 0.685 nan 8.290 nan 0.000 0.513 21 D N -1.157 119.133 120.400 -0.182 0.000 2.579 21 D HA 0.561 5.186 4.640 -0.025 0.000 0.257 21 D C 0.709 176.789 176.300 -0.367 0.000 1.176 21 D CA -0.714 53.143 54.000 -0.239 0.000 0.914 21 D CB 1.268 41.941 40.800 -0.212 0.000 1.431 21 D HN 0.071 nan 8.370 nan 0.000 0.454 22 L N 1.756 122.684 121.223 -0.493 0.000 2.452 22 L HA 0.195 4.520 4.340 -0.025 0.000 0.267 22 L C -1.285 175.014 176.870 -0.953 0.000 1.188 22 L CA -1.265 53.048 54.840 -0.879 0.000 0.821 22 L CB 0.402 41.817 42.059 -1.074 0.000 1.102 22 L HN 0.288 nan 8.230 nan 0.000 0.470 23 P HA -0.075 nan 4.420 nan 0.000 0.223 23 P C -0.857 176.081 177.300 -0.603 0.000 1.151 23 P CA 0.811 63.505 63.100 -0.677 0.000 0.787 23 P CB 0.151 31.573 31.700 -0.464 0.000 0.788 24 W N -1.820 119.088 121.300 -0.654 0.000 2.655 24 W HA 0.658 5.300 4.660 -0.030 0.000 0.358 24 W C -2.806 173.472 176.519 -0.400 0.000 1.100 24 W CA -3.336 53.465 57.345 -0.906 0.000 1.195 24 W CB -1.152 27.556 29.460 -1.255 0.000 1.403 24 W HN -0.361 nan 8.180 nan 0.000 0.589 25 P HA 0.103 nan 4.420 nan 0.000 0.268 25 P C -2.245 175.089 177.300 0.056 0.000 1.208 25 P CA -0.788 62.315 63.100 0.004 0.000 0.777 25 P CB -0.176 31.559 31.700 0.057 0.000 0.875 26 P HA 0.046 nan 4.420 nan 0.000 0.262 26 P C -0.685 176.646 177.300 0.051 0.000 1.182 26 P CA 0.793 63.893 63.100 0.000 0.000 0.761 26 P CB 0.147 31.807 31.700 -0.068 0.000 0.795 27 L N 4.587 125.854 121.223 0.073 0.000 2.313 27 L HA 0.375 4.700 4.340 -0.025 0.000 0.273 27 L C 1.522 178.463 176.870 0.118 0.000 1.028 27 L CA -0.536 54.337 54.840 0.055 0.000 0.871 27 L CB 0.998 42.996 42.059 -0.103 0.000 1.242 27 L HN 0.297 nan 8.230 nan 0.000 0.434 28 R N 0.774 121.350 120.500 0.127 0.000 2.083 28 R HA -0.153 4.172 4.340 -0.025 0.000 0.237 28 R C 1.681 178.125 176.300 0.240 0.000 1.137 28 R CA 1.664 57.865 56.100 0.169 0.000 0.951 28 R CB -0.080 30.291 30.300 0.118 0.000 0.851 28 R HN 0.580 nan 8.270 nan 0.000 0.434 29 N N 0.264 119.101 118.700 0.229 0.000 2.331 29 N HA -0.138 4.587 4.740 -0.025 0.000 0.180 29 N C 1.537 177.258 175.510 0.351 0.000 1.019 29 N CA 0.694 53.906 53.050 0.270 0.000 0.881 29 N CB -0.094 38.553 38.487 0.267 0.000 0.972 29 N HN 0.221 nan 8.380 nan 0.000 0.435 30 E N 0.427 120.817 120.200 0.315 0.000 2.106 30 E HA -0.119 4.216 4.350 -0.025 0.000 0.192 30 E C 1.579 178.389 176.600 0.350 0.000 0.984 30 E CA 0.500 57.066 56.400 0.278 0.000 0.806 30 E CB -0.201 29.361 29.700 -0.231 0.000 0.750 30 E HN 0.264 nan 8.360 nan 0.000 0.458 31 F N 1.742 121.791 119.950 0.166 0.000 2.146 31 F HA -0.075 4.446 4.527 -0.011 0.000 0.298 31 F C 2.370 178.302 175.800 0.221 0.000 1.096 31 F CA 1.285 59.392 58.000 0.178 0.000 1.275 31 F CB -0.093 38.964 39.000 0.095 0.000 1.008 31 F HN -0.084 nan 8.300 nan 0.000 0.480 32 R N -1.168 119.435 120.500 0.171 0.000 2.091 32 R HA -0.263 4.062 4.340 -0.025 0.000 0.238 32 R C 2.214 178.500 176.300 -0.024 0.000 1.136 32 R CA 2.047 58.175 56.100 0.046 0.000 0.959 32 R CB -1.147 29.228 30.300 0.125 0.000 0.856 32 R HN 0.490 nan 8.270 nan 0.000 0.437 33 Y N 0.672 120.950 120.300 -0.037 0.000 2.145 33 Y HA -0.292 4.241 4.550 -0.028 0.000 0.286 33 Y C 2.150 177.917 175.900 -0.221 0.000 1.145 33 Y CA 1.683 59.703 58.100 -0.133 0.000 1.148 33 Y CB -0.453 37.948 38.460 -0.098 0.000 0.981 33 Y HN 0.021 nan 8.280 nan 0.000 0.507 34 F N 1.313 121.102 119.950 -0.268 0.000 2.091 34 F HA -0.314 4.195 4.527 -0.031 0.000 0.299 34 F C 2.261 177.676 175.800 -0.641 0.000 1.103 34 F CA 2.211 59.924 58.000 -0.479 0.000 1.228 34 F CB -0.614 38.193 39.000 -0.322 0.000 0.984 34 F HN 0.132 nan 8.300 nan 0.000 0.477 35 Q N 0.398 119.751 119.800 -0.744 0.000 2.050 35 Q HA -0.239 4.086 4.340 -0.025 0.000 0.202 35 Q C 2.470 178.074 176.000 -0.660 0.000 0.980 35 Q CA 1.945 57.301 55.803 -0.744 0.000 0.840 35 Q CB -0.678 27.776 28.738 -0.473 0.000 0.898 35 Q HN 0.520 nan 8.270 nan 0.000 0.424 36 R N -0.084 120.095 120.500 -0.535 0.000 2.073 36 R HA -0.107 4.218 4.340 -0.025 0.000 0.234 36 R C 2.255 178.187 176.300 -0.614 0.000 1.134 36 R CA 1.409 57.235 56.100 -0.457 0.000 0.952 36 R CB 0.007 30.109 30.300 -0.331 0.000 0.850 36 R HN 0.141 nan 8.270 nan 0.000 0.433 37 M N 0.307 119.363 119.600 -0.906 0.000 2.132 37 M HA -0.096 4.369 4.480 -0.025 0.000 0.263 37 M C 2.329 177.793 176.300 -1.394 0.000 1.065 37 M CA 2.183 56.825 55.300 -1.096 0.000 1.122 37 M CB -1.128 30.625 32.600 -1.412 0.000 1.365 37 M HN 0.332 nan 8.290 nan 0.000 0.411 38 T N -3.466 110.141 114.554 -1.579 0.000 3.014 38 T HA 0.001 4.336 4.350 -0.025 0.000 0.263 38 T C 1.699 175.899 174.700 -0.833 0.000 1.078 38 T CA 1.437 62.517 62.100 -1.700 0.000 1.135 38 T CB -0.524 67.443 68.868 -1.503 0.000 0.895 38 T HN 0.253 nan 8.240 nan 0.000 0.480 39 T N 1.852 116.033 114.554 -0.621 0.000 3.009 39 T HA 0.096 4.431 4.350 -0.025 0.000 0.258 39 T C 0.799 175.367 174.700 -0.220 0.000 1.063 39 T CA 0.566 62.463 62.100 -0.337 0.000 1.139 39 T CB -0.252 68.440 68.868 -0.294 0.000 0.890 39 T HN 0.399 nan 8.240 nan 0.000 0.471 40 T N 2.990 117.399 114.554 -0.242 0.000 2.752 40 T HA 0.321 4.656 4.350 -0.025 0.000 0.295 40 T C -0.031 174.643 174.700 -0.042 0.000 0.923 40 T CA -0.109 61.913 62.100 -0.129 0.000 1.112 40 T CB 0.676 69.461 68.868 -0.139 0.000 0.884 40 T HN 0.128 nan 8.240 nan 0.000 0.525 41 S N 2.207 117.895 115.700 -0.020 0.000 2.449 41 S HA 0.301 4.756 4.470 -0.025 0.000 0.310 41 S C 1.516 176.121 174.600 0.009 0.000 1.096 41 S CA -0.754 57.454 58.200 0.014 0.000 1.095 41 S CB 0.779 63.985 63.200 0.009 0.000 1.007 41 S HN 0.705 nan 8.310 nan 0.000 0.474 42 S N 3.608 119.323 115.700 0.024 0.000 2.440 42 S HA -0.015 4.440 4.470 -0.025 0.000 0.238 42 S C 0.574 175.182 174.600 0.012 0.000 1.010 42 S CA 0.428 58.641 58.200 0.021 0.000 0.972 42 S CB -0.412 62.809 63.200 0.035 0.000 0.774 42 S HN 0.541 nan 8.310 nan 0.000 0.501 43 V N 2.865 122.785 119.914 0.011 0.000 2.384 43 V HA 0.416 4.521 4.120 -0.025 0.000 0.287 43 V C -0.050 176.045 176.094 0.002 0.000 1.020 43 V CA -0.996 61.308 62.300 0.006 0.000 0.850 43 V CB 1.323 33.150 31.823 0.007 0.000 0.987 43 V HN 0.437 nan 8.190 nan 0.000 0.436 44 E N 4.216 124.416 120.200 0.000 0.000 2.414 44 E HA 0.386 4.721 4.350 -0.025 0.000 0.263 44 E C 1.102 177.700 176.600 -0.003 0.000 1.000 44 E CA 0.921 57.319 56.400 -0.002 0.000 0.914 44 E CB 0.644 30.343 29.700 -0.002 0.000 0.948 44 E HN 1.100 nan 8.360 nan 0.000 0.444 45 G N 3.267 112.064 108.800 -0.004 0.000 2.143 45 G HA2 -0.272 3.673 3.960 -0.025 0.000 0.249 45 G HA3 -0.272 3.673 3.960 -0.025 0.000 0.249 45 G C -0.119 174.778 174.900 -0.005 0.000 0.981 45 G CA 0.513 45.610 45.100 -0.005 0.000 0.665 45 G HN 0.550 nan 8.290 nan 0.000 0.528 46 K N -0.406 119.991 120.400 -0.004 0.000 2.340 46 K HA 0.651 4.956 4.320 -0.025 0.000 0.244 46 K C -0.113 176.486 176.600 -0.002 0.000 0.973 46 K CA -0.786 55.499 56.287 -0.003 0.000 0.828 46 K CB 1.735 34.234 32.500 -0.001 0.000 1.226 46 K HN 0.229 nan 8.250 nan 0.000 0.437 47 Q N 0.787 120.588 119.800 0.001 0.000 2.359 47 Q HA 0.344 4.669 4.340 -0.025 0.000 0.275 47 Q C -0.751 175.263 176.000 0.024 0.000 1.082 47 Q CA -1.154 54.653 55.803 0.006 0.000 0.849 47 Q CB 1.676 30.417 28.738 0.005 0.000 1.377 47 Q HN 0.426 nan 8.270 nan 0.000 0.452 48 N N 0.831 119.556 118.700 0.042 0.000 2.483 48 N HA 0.355 5.080 4.740 -0.025 0.000 0.269 48 N C -0.995 174.573 175.510 0.096 0.000 1.209 48 N CA -0.353 52.753 53.050 0.095 0.000 0.969 48 N CB 0.611 39.205 38.487 0.179 0.000 1.173 48 N HN 0.358 nan 8.380 nan 0.000 0.475 49 L N 0.948 122.241 121.223 0.115 0.000 2.322 49 L HA 0.525 4.850 4.340 -0.025 0.000 0.281 49 L C -0.777 176.188 176.870 0.159 0.000 1.014 49 L CA -0.846 54.057 54.840 0.105 0.000 0.815 49 L CB 1.404 43.484 42.059 0.036 0.000 1.247 49 L HN 0.344 nan 8.230 nan 0.000 0.421 50 V N 3.191 123.203 119.914 0.163 0.000 2.483 50 V HA 0.652 4.756 4.120 -0.025 0.000 0.295 50 V C -0.169 176.017 176.094 0.154 0.000 1.035 50 V CA -0.574 61.839 62.300 0.188 0.000 0.896 50 V CB 1.408 33.340 31.823 0.182 0.000 0.986 50 V HN 0.709 nan 8.190 nan 0.000 0.447 51 I N 6.137 126.790 120.570 0.138 0.000 2.465 51 I HA 0.685 4.840 4.170 -0.025 0.000 0.291 51 I C -0.117 176.046 176.117 0.078 0.000 1.014 51 I CA -0.520 60.829 61.300 0.083 0.000 1.093 51 I CB 1.899 39.921 38.000 0.037 0.000 1.267 51 I HN 0.893 nan 8.210 nan 0.000 0.431 52 M N 4.090 123.729 119.600 0.065 0.000 2.569 52 M HA 0.714 5.179 4.480 -0.025 0.000 0.279 52 M C -0.558 175.765 176.300 0.037 0.000 1.253 52 M CA -0.673 54.656 55.300 0.049 0.000 0.867 52 M CB 1.901 34.574 32.600 0.122 0.000 1.727 52 M HN 0.482 nan 8.290 nan 0.000 0.467 53 G N 0.930 109.741 108.800 0.018 0.000 2.616 53 G HA2 0.244 4.189 3.960 -0.025 0.000 0.268 53 G HA3 0.244 4.189 3.960 -0.025 0.000 0.268 53 G C 0.146 175.110 174.900 0.106 0.000 1.213 53 G CA -0.398 44.724 45.100 0.038 0.000 0.926 53 G HN 1.020 nan 8.290 nan 0.000 0.523 54 K N -0.270 120.206 120.400 0.127 0.000 2.057 54 K HA -0.064 4.241 4.320 -0.025 0.000 0.206 54 K C 2.354 179.174 176.600 0.366 0.000 1.050 54 K CA 1.262 57.697 56.287 0.246 0.000 0.935 54 K CB -0.164 32.473 32.500 0.229 0.000 0.715 54 K HN 0.442 nan 8.250 nan 0.000 0.439 55 K N -0.171 120.369 120.400 0.233 0.000 2.103 55 K HA -0.109 4.196 4.320 -0.025 0.000 0.207 55 K C 2.104 178.805 176.600 0.169 0.000 1.048 55 K CA 1.847 58.256 56.287 0.202 0.000 0.930 55 K CB -0.212 32.351 32.500 0.105 0.000 0.716 55 K HN 0.209 nan 8.250 nan 0.000 0.444 56 T N 1.016 115.643 114.554 0.122 0.000 2.746 56 T HA -0.182 4.153 4.350 -0.025 0.000 0.267 56 T C 1.254 175.997 174.700 0.072 0.000 1.039 56 T CA 0.989 63.131 62.100 0.070 0.000 1.142 56 T CB -0.296 68.598 68.868 0.043 0.000 0.866 56 T HN 0.458 nan 8.240 nan 0.000 0.444 57 W N 1.310 122.564 121.300 -0.077 0.000 2.318 57 W HA -0.196 4.458 4.660 -0.011 0.000 0.313 57 W C 1.361 177.710 176.519 -0.283 0.000 1.221 57 W CA 1.086 58.298 57.345 -0.223 0.000 1.266 57 W CB -0.651 28.584 29.460 -0.375 0.000 1.150 57 W HN 0.292 nan 8.180 nan 0.000 0.496 58 F N 1.544 121.491 119.950 -0.005 0.000 2.604 58 F HA -0.147 4.364 4.527 -0.027 0.000 0.298 58 F C 2.797 178.507 175.800 -0.151 0.000 1.131 58 F CA 1.454 59.391 58.000 -0.106 0.000 1.457 58 F CB -0.531 38.502 39.000 0.056 0.000 1.095 58 F HN -0.127 nan 8.300 nan 0.000 0.574 59 S N -0.088 115.605 115.700 -0.011 0.000 2.522 59 S HA 0.032 4.487 4.470 -0.025 0.000 0.227 59 S C 0.626 175.128 174.600 -0.165 0.000 0.986 59 S CA 0.022 58.176 58.200 -0.077 0.000 0.929 59 S CB -0.785 62.373 63.200 -0.070 0.000 0.769 59 S HN 0.217 nan 8.310 nan 0.000 0.529 60 I N 2.932 123.339 120.570 -0.272 0.000 2.416 60 I HA 0.310 4.465 4.170 -0.025 0.000 0.288 60 I C -2.398 173.543 176.117 -0.293 0.000 1.051 60 I CA -2.622 58.493 61.300 -0.308 0.000 1.375 60 I CB 0.894 38.612 38.000 -0.470 0.000 1.407 60 I HN -0.006 nan 8.210 nan 0.000 0.516 61 P HA -0.064 nan 4.420 nan 0.000 0.265 61 P C 0.675 177.866 177.300 -0.181 0.000 1.187 61 P CA 0.039 63.039 63.100 -0.167 0.000 0.766 61 P CB 0.560 32.174 31.700 -0.143 0.000 0.820 62 E N 3.520 123.642 120.200 -0.129 0.000 2.130 62 E HA -0.285 4.050 4.350 -0.025 0.000 0.196 62 E C 1.471 178.011 176.600 -0.099 0.000 0.998 62 E CA 1.545 57.880 56.400 -0.107 0.000 0.806 62 E CB 0.059 29.739 29.700 -0.032 0.000 0.738 62 E HN 0.463 nan 8.360 nan 0.000 0.459 63 K N -0.328 120.023 120.400 -0.082 0.000 2.439 63 K HA -0.041 4.264 4.320 -0.025 0.000 0.197 63 K C 0.998 177.557 176.600 -0.069 0.000 1.041 63 K CA 1.012 57.263 56.287 -0.061 0.000 0.970 63 K CB 0.167 32.639 32.500 -0.048 0.000 0.773 63 K HN -0.042 nan 8.250 nan 0.000 0.479 64 N N 0.744 119.378 118.700 -0.110 0.000 2.205 64 N HA 0.081 4.806 4.740 -0.025 0.000 0.201 64 N C -0.631 174.794 175.510 -0.143 0.000 1.128 64 N CA 0.000 52.995 53.050 -0.092 0.000 0.867 64 N CB 0.651 39.090 38.487 -0.079 0.000 0.996 64 N HN 0.113 nan 8.380 nan 0.000 0.503 65 R N 1.647 122.014 120.500 -0.222 0.000 2.265 65 R HA 0.338 4.663 4.340 -0.025 0.000 0.319 65 R C -2.043 174.219 176.300 -0.063 0.000 1.006 65 R CA -1.241 54.653 56.100 -0.343 0.000 0.880 65 R CB 1.159 31.092 30.300 -0.611 0.000 1.077 65 R HN 0.069 nan 8.270 nan 0.000 0.454 66 P HA 0.079 nan 4.420 nan 0.000 0.276 66 P C -0.547 176.784 177.300 0.052 0.000 1.261 66 P CA -0.477 62.685 63.100 0.103 0.000 0.800 66 P CB 0.760 32.526 31.700 0.110 0.000 1.066 67 L N 1.012 122.288 121.223 0.089 0.000 2.562 67 L HA 0.045 4.370 4.340 -0.025 0.000 0.271 67 L C 1.413 178.333 176.870 0.083 0.000 1.167 67 L CA -0.074 54.818 54.840 0.087 0.000 0.917 67 L CB -0.562 41.566 42.059 0.116 0.000 1.187 67 L HN 0.404 nan 8.230 nan 0.000 0.482 68 K N 2.232 122.664 120.400 0.054 0.000 2.382 68 K HA 0.336 4.641 4.320 -0.025 0.000 0.275 68 K C 0.988 177.601 176.600 0.022 0.000 1.009 68 K CA 0.080 56.398 56.287 0.051 0.000 0.970 68 K CB 0.570 33.091 32.500 0.035 0.000 0.934 68 K HN 0.746 nan 8.250 nan 0.000 0.479 69 G N 1.688 110.510 108.800 0.036 0.000 2.184 69 G HA2 -0.316 3.628 3.960 -0.025 0.000 0.264 69 G HA3 -0.316 3.628 3.960 -0.025 0.000 0.264 69 G C -0.224 174.677 174.900 0.002 0.000 0.975 69 G CA 0.440 45.541 45.100 0.003 0.000 0.642 69 G HN 0.665 nan 8.290 nan 0.000 0.536 70 R N -0.844 119.681 120.500 0.041 0.000 2.803 70 R HA 0.697 5.022 4.340 -0.025 0.000 0.276 70 R C 0.090 176.489 176.300 0.165 0.000 0.978 70 R CA -1.035 55.104 56.100 0.065 0.000 0.939 70 R CB 1.532 31.850 30.300 0.030 0.000 1.179 70 R HN 0.180 nan 8.270 nan 0.000 0.472 71 I N 1.948 122.616 120.570 0.162 0.000 2.416 71 I HA 0.086 4.241 4.170 -0.025 0.000 0.288 71 I C -0.020 176.322 176.117 0.375 0.000 1.051 71 I CA 0.155 61.620 61.300 0.275 0.000 1.375 71 I CB 0.539 38.648 38.000 0.181 0.000 1.407 71 I HN 0.368 nan 8.210 nan 0.000 0.516 72 N N 7.891 126.945 118.700 0.590 0.000 2.444 72 N HA 0.407 5.132 4.740 -0.025 0.000 0.262 72 N C -1.107 174.499 175.510 0.161 0.000 0.974 72 N CA -0.526 52.680 53.050 0.259 0.000 0.933 72 N CB 2.262 40.836 38.487 0.144 0.000 1.137 72 N HN 0.418 nan 8.380 nan 0.000 0.498 73 L N 3.342 124.646 121.223 0.136 0.000 2.313 73 L HA 0.521 4.846 4.340 -0.025 0.000 0.283 73 L C -0.989 175.871 176.870 -0.016 0.000 1.013 73 L CA -0.701 54.189 54.840 0.084 0.000 0.816 73 L CB 1.413 43.533 42.059 0.102 0.000 1.236 73 L HN 0.123 nan 8.230 nan 0.000 0.419 74 V N 5.752 125.593 119.914 -0.121 0.000 2.547 74 V HA 0.402 4.507 4.120 -0.025 0.000 0.299 74 V C 0.041 176.096 176.094 -0.066 0.000 1.040 74 V CA -0.606 61.611 62.300 -0.137 0.000 0.913 74 V CB 1.775 33.376 31.823 -0.371 0.000 0.992 74 V HN 0.601 nan 8.190 nan 0.000 0.449 75 L N 3.790 124.997 121.223 -0.026 0.000 2.272 75 L HA 0.722 5.047 4.340 -0.025 0.000 0.289 75 L C 0.027 176.898 176.870 0.003 0.000 1.032 75 L CA 0.199 55.033 54.840 -0.010 0.000 0.810 75 L CB 1.520 43.577 42.059 -0.004 0.000 1.205 75 L HN 0.757 nan 8.230 nan 0.000 0.422 76 S N 2.321 118.023 115.700 0.002 0.000 2.543 76 S HA 0.413 4.868 4.470 -0.025 0.000 0.274 76 S C 0.051 174.658 174.600 0.011 0.000 1.149 76 S CA -0.711 57.499 58.200 0.017 0.000 0.866 76 S CB 1.689 64.905 63.200 0.027 0.000 1.111 76 S HN 0.715 nan 8.310 nan 0.000 0.457 77 R N 1.466 121.975 120.500 0.015 0.000 2.265 77 R HA 0.224 4.549 4.340 -0.025 0.000 0.194 77 R C 1.258 177.565 176.300 0.012 0.000 0.931 77 R CA 0.332 56.439 56.100 0.012 0.000 1.032 77 R CB 0.201 30.509 30.300 0.012 0.000 0.980 77 R HN 0.671 nan 8.270 nan 0.000 0.497 78 E N 0.738 120.948 120.200 0.016 0.000 2.086 78 E HA 0.037 4.372 4.350 -0.025 0.000 0.190 78 E C 0.322 176.930 176.600 0.013 0.000 0.975 78 E CA 0.315 56.724 56.400 0.014 0.000 0.813 78 E CB 0.219 29.928 29.700 0.015 0.000 0.768 78 E HN 0.152 nan 8.360 nan 0.000 0.457 79 L N 1.683 122.918 121.223 0.019 0.000 2.461 79 L HA 0.042 4.367 4.340 -0.025 0.000 0.272 79 L C 1.238 178.110 176.870 0.002 0.000 1.197 79 L CA -0.147 54.703 54.840 0.016 0.000 0.836 79 L CB 0.412 42.483 42.059 0.020 0.000 1.105 79 L HN -0.082 nan 8.230 nan 0.000 0.477 80 K N 1.231 121.631 120.400 -0.001 0.000 2.360 80 K HA 0.153 4.458 4.320 -0.025 0.000 0.196 80 K C -0.005 176.586 176.600 -0.014 0.000 1.049 80 K CA 0.349 56.633 56.287 -0.005 0.000 1.049 80 K CB 0.481 32.979 32.500 -0.002 0.000 0.881 80 K HN 0.763 nan 8.250 nan 0.000 0.542 81 E N -0.451 119.735 120.200 -0.025 0.000 2.445 81 E HA 0.408 4.743 4.350 -0.025 0.000 0.279 81 E C -3.004 173.547 176.600 -0.081 0.000 1.018 81 E CA -2.326 54.046 56.400 -0.046 0.000 0.816 81 E CB 1.347 31.023 29.700 -0.042 0.000 1.356 81 E HN -0.315 nan 8.360 nan 0.000 0.462 82 P HA 0.156 nan 4.420 nan 0.000 0.268 82 P C -2.370 174.797 177.300 -0.222 0.000 1.205 82 P CA -0.633 62.331 63.100 -0.227 0.000 0.771 82 P CB -0.212 31.327 31.700 -0.268 0.000 0.858 83 P HA 0.007 nan 4.420 nan 0.000 0.271 83 P C -0.322 176.905 177.300 -0.123 0.000 1.233 83 P CA -0.211 62.780 63.100 -0.183 0.000 0.789 83 P CB 0.252 31.732 31.700 -0.367 0.000 0.951 84 Q N 0.496 120.339 119.800 0.072 0.000 2.262 84 Q HA 0.147 4.472 4.340 -0.025 0.000 0.298 84 Q C 1.050 177.153 176.000 0.173 0.000 1.083 84 Q CA 1.314 57.176 55.803 0.099 0.000 0.962 84 Q CB -0.825 27.998 28.738 0.141 0.000 1.104 84 Q HN 0.823 nan 8.270 nan 0.000 0.376 85 G N 2.210 111.059 108.800 0.082 0.000 2.268 85 G HA2 -0.304 3.641 3.960 -0.025 0.000 0.240 85 G HA3 -0.304 3.641 3.960 -0.025 0.000 0.240 85 G C 0.161 175.044 174.900 -0.030 0.000 1.010 85 G CA -0.005 45.172 45.100 0.129 0.000 0.618 85 G HN 1.014 nan 8.290 nan 0.000 0.516 86 A N -0.192 122.426 122.820 -0.336 0.000 2.287 86 A HA 0.706 5.011 4.320 -0.025 0.000 0.273 86 A C 1.045 178.295 177.584 -0.557 0.000 1.091 86 A CA 0.592 52.165 52.037 -0.773 0.000 0.817 86 A CB 0.289 18.550 19.000 -1.232 0.000 1.069 86 A HN 0.402 nan 8.150 nan 0.000 0.492 87 H N -0.381 118.538 119.070 -0.252 0.000 2.506 87 H HA 0.286 4.827 4.556 -0.025 0.000 0.289 87 H C -0.622 174.269 175.328 -0.728 0.000 1.009 87 H CA 0.719 56.538 56.048 -0.383 0.000 1.303 87 H CB 0.215 29.863 29.762 -0.190 0.000 1.453 87 H HN 0.551 nan 8.280 nan 0.000 0.526 88 F N 0.055 119.983 119.950 -0.037 0.000 2.613 88 F HA 0.436 4.948 4.527 -0.026 0.000 0.314 88 F C -0.802 174.922 175.800 -0.127 0.000 1.075 88 F CA -1.185 56.781 58.000 -0.058 0.000 0.945 88 F CB 2.444 41.433 39.000 -0.019 0.000 1.310 88 F HN -0.215 nan 8.300 nan 0.000 0.467 89 L N 1.231 122.515 121.223 0.101 0.000 2.436 89 L HA 0.816 5.141 4.340 -0.025 0.000 0.268 89 L C -1.108 175.787 176.870 0.042 0.000 0.974 89 L CA 0.007 54.851 54.840 0.006 0.000 0.826 89 L CB 1.977 44.012 42.059 -0.040 0.000 1.291 89 L HN 0.530 nan 8.230 nan 0.000 0.406 90 S N 3.399 119.108 115.700 0.016 0.000 2.599 90 S HA 0.558 5.013 4.470 -0.025 0.000 0.287 90 S C 0.401 175.002 174.600 0.002 0.000 1.105 90 S CA -0.782 57.425 58.200 0.012 0.000 0.899 90 S CB 2.234 65.435 63.200 0.001 0.000 1.100 90 S HN 0.670 nan 8.310 nan 0.000 0.482 91 R N 0.876 121.379 120.500 0.004 0.000 2.317 91 R HA 0.227 4.552 4.340 -0.025 0.000 0.208 91 R C 0.062 176.364 176.300 0.004 0.000 0.914 91 R CA 0.179 56.282 56.100 0.005 0.000 1.060 91 R CB 0.197 30.501 30.300 0.007 0.000 1.015 91 R HN 0.697 nan 8.270 nan 0.000 0.498 92 S N -1.873 113.828 115.700 0.000 0.000 2.586 92 S HA 0.080 4.535 4.470 -0.025 0.000 0.277 92 S C 0.064 174.657 174.600 -0.012 0.000 1.131 92 S CA -0.929 57.270 58.200 -0.001 0.000 0.848 92 S CB 0.866 64.070 63.200 0.006 0.000 1.091 92 S HN -0.019 nan 8.310 nan 0.000 0.453 93 L N 1.488 122.699 121.223 -0.019 0.000 2.012 93 L HA 0.023 4.348 4.340 -0.025 0.000 0.210 93 L C 1.898 178.734 176.870 -0.057 0.000 1.073 93 L CA 2.316 57.127 54.840 -0.047 0.000 0.748 93 L CB -1.002 41.020 42.059 -0.062 0.000 0.891 93 L HN 0.878 nan 8.230 nan 0.000 0.431 94 D N -0.280 120.106 120.400 -0.022 0.000 2.116 94 D HA -0.201 4.424 4.640 -0.025 0.000 0.193 94 D C 1.817 178.114 176.300 -0.005 0.000 0.998 94 D CA 1.556 55.559 54.000 0.005 0.000 0.836 94 D CB -0.212 40.614 40.800 0.043 0.000 0.951 94 D HN 0.411 nan 8.370 nan 0.000 0.449 95 D N 0.179 120.574 120.400 -0.007 0.000 2.117 95 D HA -0.083 4.541 4.640 -0.025 0.000 0.197 95 D C 2.017 178.300 176.300 -0.029 0.000 0.987 95 D CA 1.365 55.359 54.000 -0.011 0.000 0.829 95 D CB -0.391 40.406 40.800 -0.004 0.000 0.961 95 D HN 0.145 nan 8.370 nan 0.000 0.460 96 A N 0.488 123.285 122.820 -0.038 0.000 1.908 96 A HA -0.152 4.152 4.320 -0.025 0.000 0.218 96 A C 2.350 179.888 177.584 -0.077 0.000 1.181 96 A CA 1.112 53.114 52.037 -0.059 0.000 0.627 96 A CB -0.805 18.163 19.000 -0.052 0.000 0.818 96 A HN 0.241 nan 8.150 nan 0.000 0.445 97 L N -0.868 120.313 121.223 -0.071 0.000 2.093 97 L HA -0.169 4.156 4.340 -0.025 0.000 0.208 97 L C 2.519 179.361 176.870 -0.046 0.000 1.085 97 L CA 1.503 56.303 54.840 -0.067 0.000 0.755 97 L CB -0.465 41.548 42.059 -0.077 0.000 0.904 97 L HN 0.334 nan 8.230 nan 0.000 0.435 98 K N 0.329 120.710 120.400 -0.031 0.000 2.063 98 K HA -0.205 4.100 4.320 -0.025 0.000 0.208 98 K C 2.125 178.697 176.600 -0.046 0.000 1.048 98 K CA 1.319 57.592 56.287 -0.024 0.000 0.928 98 K CB -0.306 32.187 32.500 -0.012 0.000 0.713 98 K HN 0.277 nan 8.250 nan 0.000 0.442 99 L N 1.003 122.184 121.223 -0.070 0.000 2.131 99 L HA -0.164 4.161 4.340 -0.025 0.000 0.210 99 L C 2.124 178.906 176.870 -0.147 0.000 1.092 99 L CA 1.316 56.092 54.840 -0.107 0.000 0.759 99 L CB -0.290 41.688 42.059 -0.135 0.000 0.903 99 L HN 0.150 nan 8.230 nan 0.000 0.435 100 T N -0.356 114.115 114.554 -0.138 0.000 2.929 100 T HA -0.113 4.222 4.350 -0.025 0.000 0.271 100 T C 1.519 176.163 174.700 -0.093 0.000 1.085 100 T CA 1.089 63.105 62.100 -0.138 0.000 1.125 100 T CB -0.060 68.742 68.868 -0.111 0.000 0.874 100 T HN 0.391 nan 8.240 nan 0.000 0.494 101 E N 0.716 120.875 120.200 -0.067 0.000 2.442 101 E HA 0.090 4.425 4.350 -0.025 0.000 0.195 101 E C 0.821 177.397 176.600 -0.040 0.000 1.030 101 E CA 0.193 56.567 56.400 -0.043 0.000 0.869 101 E CB 0.018 29.702 29.700 -0.026 0.000 0.857 101 E HN 0.497 nan 8.360 nan 0.000 0.505 102 Q N 0.765 120.535 119.800 -0.051 0.000 2.474 102 Q HA 0.042 4.367 4.340 -0.025 0.000 0.256 102 Q C -1.494 174.487 176.000 -0.031 0.000 1.048 102 Q CA -1.577 54.204 55.803 -0.036 0.000 0.922 102 Q CB -0.338 28.378 28.738 -0.035 0.000 1.288 102 Q HN -0.119 nan 8.270 nan 0.000 0.484 103 P HA -0.248 nan 4.420 nan 0.000 0.218 103 P C 0.666 177.965 177.300 -0.003 0.000 1.154 103 P CA 1.918 65.014 63.100 -0.006 0.000 0.872 103 P CB 0.159 31.861 31.700 0.003 0.000 0.790 104 E N -1.192 119.011 120.200 0.005 0.000 2.204 104 E HA -0.111 4.224 4.350 -0.025 0.000 0.195 104 E C 1.700 178.299 176.600 -0.002 0.000 0.990 104 E CA 0.904 57.323 56.400 0.031 0.000 0.821 104 E CB -0.525 29.228 29.700 0.088 0.000 0.750 104 E HN 0.308 nan 8.360 nan 0.000 0.477 105 L N -0.690 120.496 121.223 -0.062 0.000 3.017 105 L HA 0.308 4.633 4.340 -0.025 0.000 0.265 105 L C 2.192 179.017 176.870 -0.074 0.000 1.128 105 L CA 0.356 55.133 54.840 -0.105 0.000 0.984 105 L CB 0.202 42.118 42.059 -0.239 0.000 1.464 105 L HN 0.100 nan 8.230 nan 0.000 0.556 106 A N 1.731 124.517 122.820 -0.057 0.000 2.032 106 A HA -0.222 4.083 4.320 -0.025 0.000 0.221 106 A C 1.756 179.322 177.584 -0.029 0.000 1.165 106 A CA 2.229 54.241 52.037 -0.042 0.000 0.645 106 A CB -0.501 18.482 19.000 -0.030 0.000 0.807 106 A HN 0.665 nan 8.150 nan 0.000 0.453 107 N N -1.405 117.281 118.700 -0.023 0.000 2.254 107 N HA 0.050 4.775 4.740 -0.025 0.000 0.190 107 N C 1.000 176.502 175.510 -0.015 0.000 1.107 107 N CA 0.626 53.667 53.050 -0.015 0.000 0.869 107 N CB -0.022 38.459 38.487 -0.009 0.000 0.983 107 N HN 0.481 nan 8.380 nan 0.000 0.487 108 K N 0.062 120.449 120.400 -0.020 0.000 2.348 108 K HA 0.249 4.554 4.320 -0.025 0.000 0.194 108 K C -0.196 176.393 176.600 -0.017 0.000 1.052 108 K CA 0.114 56.392 56.287 -0.015 0.000 1.004 108 K CB 1.169 33.663 32.500 -0.010 0.000 0.873 108 K HN -0.068 nan 8.250 nan 0.000 0.523 109 V N 2.076 121.973 119.914 -0.028 0.000 2.370 109 V HA 0.039 4.144 4.120 -0.025 0.000 0.279 109 V C 0.249 176.332 176.094 -0.017 0.000 1.029 109 V CA -0.344 61.940 62.300 -0.026 0.000 0.870 109 V CB 1.407 33.199 31.823 -0.051 0.000 0.984 109 V HN 0.105 nan 8.190 nan 0.000 0.451 110 D N 4.046 124.445 120.400 -0.003 0.000 2.373 110 D HA 0.195 4.820 4.640 -0.025 0.000 0.265 110 D C 0.772 177.064 176.300 -0.014 0.000 1.316 110 D CA 0.582 54.581 54.000 -0.001 0.000 1.005 110 D CB 0.176 40.984 40.800 0.014 0.000 0.936 110 D HN 0.438 nan 8.370 nan 0.000 0.299 111 M N 0.643 120.246 119.600 0.005 0.000 2.255 111 M HA 0.253 4.718 4.480 -0.025 0.000 0.336 111 M C -0.273 175.977 176.300 -0.085 0.000 1.135 111 M CA -0.696 54.554 55.300 -0.083 0.000 1.145 111 M CB 2.122 34.680 32.600 -0.069 0.000 1.473 111 M HN 0.023 nan 8.290 nan 0.000 0.462 112 V N 2.326 122.108 119.914 -0.220 0.000 2.459 112 V HA 0.522 4.627 4.120 -0.025 0.000 0.295 112 V C -2.133 173.784 176.094 -0.295 0.000 1.029 112 V CA -0.372 61.843 62.300 -0.141 0.000 0.874 112 V CB 1.144 32.914 31.823 -0.088 0.000 0.985 112 V HN 0.853 nan 8.190 nan 0.000 0.438 113 W N 5.906 127.192 121.300 -0.023 0.000 2.475 113 W HA 0.643 5.292 4.660 -0.018 0.000 0.320 113 W C -0.282 176.271 176.519 0.055 0.000 1.022 113 W CA -0.560 56.785 57.345 -0.000 0.000 1.240 113 W CB 1.688 31.108 29.460 -0.067 0.000 1.328 113 W HN 0.457 nan 8.180 nan 0.000 0.439 114 I N 4.561 125.304 120.570 0.287 0.000 2.396 114 I HA 0.067 4.222 4.170 -0.025 0.000 0.289 114 I C 1.003 177.323 176.117 0.340 0.000 1.056 114 I CA -0.147 61.287 61.300 0.223 0.000 1.365 114 I CB 0.752 38.856 38.000 0.174 0.000 1.407 114 I HN 0.400 nan 8.210 nan 0.000 0.509 115 V N 2.919 122.961 119.914 0.214 0.000 3.159 115 V HA 0.787 4.892 4.120 -0.025 0.000 0.333 115 V C 0.407 176.529 176.094 0.048 0.000 1.424 115 V CA 0.183 62.667 62.300 0.307 0.000 1.125 115 V CB -0.492 31.575 31.823 0.406 0.000 1.075 115 V HN 1.015 nan 8.190 nan 0.000 0.482 116 G N -0.880 107.674 108.800 -0.411 0.000 2.381 116 G HA2 0.424 4.369 3.960 -0.025 0.000 0.672 116 G HA3 0.424 4.369 3.960 -0.025 0.000 0.672 116 G C -0.088 174.601 174.900 -0.352 0.000 1.324 116 G CA -0.088 44.588 45.100 -0.706 0.000 0.975 116 G HN 1.047 nan 8.290 nan 0.000 0.593 117 G N -1.103 107.563 108.800 -0.224 0.000 2.773 117 G HA2 0.587 4.532 3.960 -0.025 0.000 0.186 117 G HA3 0.587 4.532 3.960 -0.025 0.000 0.186 117 G C 1.573 176.437 174.900 -0.060 0.000 1.411 117 G CA 1.176 46.192 45.100 -0.140 0.000 1.054 117 G HN 1.504 nan 8.290 nan 0.000 0.579 118 S N 0.248 116.048 115.700 0.166 0.000 2.374 118 S HA -0.209 4.246 4.470 -0.025 0.000 0.227 118 S C 2.672 177.350 174.600 0.130 0.000 1.037 118 S CA 2.134 60.484 58.200 0.251 0.000 1.024 118 S CB -0.485 62.829 63.200 0.190 0.000 0.861 118 S HN 0.745 nan 8.310 nan 0.000 0.456 119 S N 1.189 116.926 115.700 0.062 0.000 2.428 119 S HA 0.029 4.484 4.470 -0.025 0.000 0.230 119 S C 1.819 176.431 174.600 0.020 0.000 1.014 119 S CA 0.728 58.952 58.200 0.040 0.000 0.957 119 S CB -0.574 62.646 63.200 0.033 0.000 0.784 119 S HN 0.312 nan 8.310 nan 0.000 0.499 120 V N 0.779 120.677 119.914 -0.026 0.000 2.379 120 V HA -0.098 4.007 4.120 -0.025 0.000 0.245 120 V C 2.195 178.288 176.094 -0.002 0.000 1.044 120 V CA 1.533 63.800 62.300 -0.055 0.000 1.036 120 V CB -1.163 30.574 31.823 -0.144 0.000 0.664 120 V HN 0.504 nan 8.190 nan 0.000 0.453 121 Y N 0.612 120.938 120.300 0.043 0.000 2.165 121 Y HA -0.297 4.237 4.550 -0.027 0.000 0.286 121 Y C 2.700 178.549 175.900 -0.084 0.000 1.155 121 Y CA 2.000 60.101 58.100 0.001 0.000 1.164 121 Y CB -0.188 38.244 38.460 -0.046 0.000 0.978 121 Y HN 0.141 nan 8.280 nan 0.000 0.513 122 K N 0.678 121.121 120.400 0.071 0.000 2.057 122 K HA -0.247 4.058 4.320 -0.025 0.000 0.207 122 K C 2.038 178.666 176.600 0.047 0.000 1.049 122 K CA 1.690 57.980 56.287 0.005 0.000 0.931 122 K CB -0.146 32.356 32.500 0.003 0.000 0.714 122 K HN 0.335 nan 8.250 nan 0.000 0.440 123 E N -0.280 119.953 120.200 0.055 0.000 2.106 123 E HA -0.167 4.167 4.350 -0.025 0.000 0.192 123 E C 1.752 178.408 176.600 0.092 0.000 0.984 123 E CA 0.910 57.348 56.400 0.063 0.000 0.806 123 E CB -0.048 29.677 29.700 0.042 0.000 0.750 123 E HN 0.423 nan 8.360 nan 0.000 0.458 124 A N 0.681 123.553 122.820 0.087 0.000 1.902 124 A HA -0.173 4.132 4.320 -0.025 0.000 0.217 124 A C 2.118 179.814 177.584 0.187 0.000 1.181 124 A CA 1.464 53.562 52.037 0.102 0.000 0.623 124 A CB -0.447 18.619 19.000 0.110 0.000 0.818 124 A HN 0.261 nan 8.150 nan 0.000 0.443 125 M N -0.952 118.752 119.600 0.173 0.000 2.374 125 M HA -0.072 4.393 4.480 -0.025 0.000 0.264 125 M C 1.473 177.930 176.300 0.261 0.000 1.067 125 M CA 1.158 56.602 55.300 0.239 0.000 1.103 125 M CB -0.134 32.513 32.600 0.078 0.000 1.402 125 M HN 0.411 nan 8.290 nan 0.000 0.444 126 N N -0.688 118.116 118.700 0.173 0.000 2.203 126 N HA -0.022 4.703 4.740 -0.025 0.000 0.207 126 N C -0.216 175.373 175.510 0.131 0.000 1.130 126 N CA -0.017 53.111 53.050 0.129 0.000 0.861 126 N CB 0.160 38.699 38.487 0.085 0.000 1.005 126 N HN 0.253 nan 8.380 nan 0.000 0.507 127 H N 1.263 120.372 119.070 0.065 0.000 2.899 127 H HA 0.159 4.700 4.556 -0.024 0.000 0.303 127 H C -2.244 173.107 175.328 0.037 0.000 1.042 127 H CA -1.403 54.673 56.048 0.046 0.000 1.479 127 H CB 0.763 30.556 29.762 0.051 0.000 1.493 127 H HN 0.076 nan 8.280 nan 0.000 0.534 128 P HA 0.112 nan 4.420 nan 0.000 0.268 128 P C 0.217 177.399 177.300 -0.196 0.000 1.208 128 P CA 0.833 63.825 63.100 -0.180 0.000 0.777 128 P CB 0.680 32.276 31.700 -0.174 0.000 0.875 129 G N 0.172 108.933 108.800 -0.065 0.000 2.352 129 G HA2 -0.069 3.876 3.960 -0.025 0.000 0.324 129 G HA3 -0.069 3.876 3.960 -0.025 0.000 0.324 129 G C -1.459 173.504 174.900 0.106 0.000 1.249 129 G CA -0.692 44.414 45.100 0.009 0.000 1.053 129 G HN 0.714 nan 8.290 nan 0.000 0.492 130 H N -0.175 118.907 119.070 0.020 0.000 2.562 130 H HA 0.816 5.358 4.556 -0.024 0.000 0.314 130 H C -0.516 174.852 175.328 0.066 0.000 1.079 130 H CA -0.249 55.816 56.048 0.029 0.000 1.349 130 H CB 1.143 30.919 29.762 0.024 0.000 1.432 130 H HN 1.085 nan 8.280 nan 0.000 0.479 131 L N 4.392 125.691 121.223 0.126 0.000 2.513 131 L HA 0.444 4.769 4.340 -0.025 0.000 0.261 131 L C -1.659 175.297 176.870 0.144 0.000 0.945 131 L CA -0.518 54.370 54.840 0.079 0.000 0.848 131 L CB 1.727 43.916 42.059 0.216 0.000 1.334 131 L HN 0.629 nan 8.230 nan 0.000 0.407 132 K N 4.818 125.256 120.400 0.064 0.000 2.259 132 K HA 0.724 5.029 4.320 -0.025 0.000 0.249 132 K C -1.534 175.153 176.600 0.145 0.000 0.942 132 K CA -0.786 55.551 56.287 0.083 0.000 0.816 132 K CB 2.214 34.687 32.500 -0.045 0.000 1.155 132 K HN 0.543 nan 8.250 nan 0.000 0.428 133 L N 2.683 123.963 121.223 0.095 0.000 2.313 133 L HA 0.476 4.801 4.340 -0.025 0.000 0.283 133 L C -0.895 176.027 176.870 0.087 0.000 1.013 133 L CA -0.797 54.132 54.840 0.148 0.000 0.816 133 L CB 0.593 42.642 42.059 -0.018 0.000 1.236 133 L HN 0.420 nan 8.230 nan 0.000 0.419 134 F N 3.044 123.121 119.950 0.211 0.000 2.334 134 F HA 0.452 4.965 4.527 -0.024 0.000 0.367 134 F C 0.051 175.983 175.800 0.221 0.000 1.115 134 F CA -0.601 57.554 58.000 0.258 0.000 1.116 134 F CB 1.591 40.813 39.000 0.370 0.000 1.230 134 F HN 0.045 nan 8.300 nan 0.000 0.484 135 V N 2.784 122.870 119.914 0.287 0.000 2.487 135 V HA 0.394 4.499 4.120 -0.025 0.000 0.298 135 V C -0.125 176.073 176.094 0.174 0.000 1.028 135 V CA -0.699 61.668 62.300 0.111 0.000 0.860 135 V CB 2.024 33.861 31.823 0.023 0.000 0.991 135 V HN 0.651 nan 8.190 nan 0.000 0.427 136 T N 5.810 120.437 114.554 0.121 0.000 2.733 136 T HA 0.383 4.718 4.350 -0.025 0.000 0.294 136 T C 0.080 174.732 174.700 -0.080 0.000 0.956 136 T CA -0.588 61.558 62.100 0.075 0.000 0.987 136 T CB 0.329 69.233 68.868 0.060 0.000 0.920 136 T HN 0.381 nan 8.240 nan 0.000 0.470 137 R N 3.585 124.043 120.500 -0.070 0.000 2.196 137 R HA 0.304 4.629 4.340 -0.025 0.000 0.340 137 R C -0.196 176.027 176.300 -0.127 0.000 1.043 137 R CA -0.551 55.497 56.100 -0.087 0.000 0.883 137 R CB 0.421 30.701 30.300 -0.033 0.000 1.078 137 R HN 0.536 nan 8.270 nan 0.000 0.462 138 I N 4.892 125.325 120.570 -0.227 0.000 2.312 138 I HA 0.163 4.318 4.170 -0.025 0.000 0.291 138 I C 1.155 177.221 176.117 -0.085 0.000 1.031 138 I CA -0.142 61.002 61.300 -0.261 0.000 1.293 138 I CB 0.872 38.457 38.000 -0.692 0.000 1.403 138 I HN 0.439 nan 8.210 nan 0.000 0.484 139 M N 6.545 126.128 119.600 -0.028 0.000 3.310 139 M HA 0.229 4.694 4.480 -0.025 0.000 0.233 139 M C -0.117 176.181 176.300 -0.003 0.000 1.267 139 M CA 0.178 55.470 55.300 -0.014 0.000 1.301 139 M CB -0.191 32.391 32.600 -0.029 0.000 1.186 139 M HN 0.564 nan 8.290 nan 0.000 0.515 140 Q N -0.620 119.192 119.800 0.019 0.000 2.511 140 Q HA 0.340 4.665 4.340 -0.025 0.000 0.289 140 Q C -1.369 174.590 176.000 -0.069 0.000 1.021 140 Q CA -1.078 54.680 55.803 -0.076 0.000 0.785 140 Q CB 2.433 31.051 28.738 -0.199 0.000 1.472 140 Q HN 0.126 nan 8.270 nan 0.000 0.411 141 D N 0.731 121.039 120.400 -0.154 0.000 2.304 141 D HA 0.422 5.047 4.640 -0.025 0.000 0.250 141 D C -1.126 175.037 176.300 -0.228 0.000 1.107 141 D CA 0.590 54.551 54.000 -0.066 0.000 0.885 141 D CB 0.508 41.283 40.800 -0.041 0.000 1.192 141 D HN 0.187 nan 8.370 nan 0.000 0.436 142 F N 0.364 120.407 119.950 0.156 0.000 2.569 142 F HA 0.142 4.656 4.527 -0.021 0.000 0.312 142 F C 0.651 176.519 175.800 0.113 0.000 1.109 142 F CA -0.991 57.101 58.000 0.153 0.000 0.919 142 F CB 1.597 40.754 39.000 0.262 0.000 1.211 142 F HN 0.143 nan 8.300 nan 0.000 0.446 143 E N 2.101 122.450 120.200 0.248 0.000 2.480 143 E HA 0.278 4.613 4.350 -0.025 0.000 0.258 143 E C -0.927 175.731 176.600 0.096 0.000 0.984 143 E CA 0.486 56.981 56.400 0.158 0.000 0.930 143 E CB 0.578 30.346 29.700 0.112 0.000 0.936 143 E HN 0.615 nan 8.360 nan 0.000 0.466 144 S N 2.571 118.305 115.700 0.056 0.000 2.618 144 S HA 0.197 4.652 4.470 -0.025 0.000 0.277 144 S C -0.756 173.758 174.600 -0.144 0.000 1.138 144 S CA -0.738 57.358 58.200 -0.173 0.000 0.844 144 S CB 1.413 64.334 63.200 -0.466 0.000 1.127 144 S HN 0.722 nan 8.310 nan 0.000 0.474 145 D N -0.546 119.717 120.400 -0.229 0.000 2.527 145 D HA 0.142 4.767 4.640 -0.025 0.000 0.224 145 D C 0.013 176.271 176.300 -0.070 0.000 1.217 145 D CA -0.050 53.933 54.000 -0.028 0.000 0.819 145 D CB 0.116 40.923 40.800 0.012 0.000 1.061 145 D HN 0.514 nan 8.370 nan 0.000 0.515 146 T N -2.284 112.019 114.554 -0.418 0.000 2.993 146 T HA 0.684 5.019 4.350 -0.025 0.000 0.312 146 T C -1.132 173.267 174.700 -0.501 0.000 1.115 146 T CA -0.742 61.244 62.100 -0.190 0.000 1.027 146 T CB 1.291 70.120 68.868 -0.065 0.000 1.116 146 T HN -0.083 nan 8.240 nan 0.000 0.464 147 F N 1.232 121.260 119.950 0.129 0.000 2.588 147 F HA 0.682 5.196 4.527 -0.022 0.000 0.314 147 F C -0.339 175.585 175.800 0.208 0.000 1.069 147 F CA -1.582 56.515 58.000 0.161 0.000 0.931 147 F CB 1.700 40.768 39.000 0.115 0.000 1.260 147 F HN 0.701 nan 8.300 nan 0.000 0.465 148 F N 4.257 124.338 119.950 0.219 0.000 2.443 148 F HA 0.466 4.978 4.527 -0.025 0.000 0.353 148 F C -2.074 173.788 175.800 0.102 0.000 1.101 148 F CA -2.410 55.649 58.000 0.098 0.000 1.226 148 F CB 0.443 39.429 39.000 -0.024 0.000 1.140 148 F HN 0.200 nan 8.300 nan 0.000 0.557 149 P HA 0.008 nan 4.420 nan 0.000 0.270 149 P C -1.083 176.060 177.300 -0.261 0.000 1.223 149 P CA -0.346 62.562 63.100 -0.319 0.000 0.785 149 P CB 0.358 31.834 31.700 -0.374 0.000 0.923 150 E N 1.320 121.458 120.200 -0.104 0.000 2.529 150 E HA -0.003 4.332 4.350 -0.025 0.000 0.259 150 E C -0.525 176.030 176.600 -0.074 0.000 0.966 150 E CA 0.020 56.391 56.400 -0.048 0.000 0.937 150 E CB -0.042 29.649 29.700 -0.015 0.000 0.923 150 E HN 0.287 nan 8.360 nan 0.000 0.468 151 I N 4.490 125.026 120.570 -0.056 0.000 2.312 151 I HA 0.036 4.191 4.170 -0.025 0.000 0.291 151 I C 0.089 176.229 176.117 0.038 0.000 1.031 151 I CA -0.443 60.798 61.300 -0.098 0.000 1.293 151 I CB 0.861 38.694 38.000 -0.277 0.000 1.403 151 I HN 0.487 nan 8.210 nan 0.000 0.484 152 D N 7.421 127.921 120.400 0.167 0.000 2.352 152 D HA 0.141 4.766 4.640 -0.025 0.000 0.245 152 D C 0.744 177.166 176.300 0.203 0.000 1.224 152 D CA -0.042 54.053 54.000 0.158 0.000 0.879 152 D CB 0.962 41.845 40.800 0.139 0.000 1.057 152 D HN 0.444 nan 8.370 nan 0.000 0.491 153 L N 3.062 124.374 121.223 0.147 0.000 2.552 153 L HA 0.017 4.342 4.340 -0.025 0.000 0.227 153 L C 1.972 178.915 176.870 0.122 0.000 1.146 153 L CA 0.238 55.181 54.840 0.172 0.000 0.858 153 L CB -0.075 42.076 42.059 0.153 0.000 0.969 153 L HN 0.376 nan 8.230 nan 0.000 0.451 154 E N 0.863 121.112 120.200 0.082 0.000 2.150 154 E HA -0.178 4.157 4.350 -0.025 0.000 0.193 154 E C 1.720 178.330 176.600 0.017 0.000 0.985 154 E CA 1.134 57.561 56.400 0.044 0.000 0.814 154 E CB 0.146 29.862 29.700 0.027 0.000 0.752 154 E HN 0.534 nan 8.360 nan 0.000 0.466 155 K N -0.643 119.753 120.400 -0.005 0.000 2.287 155 K HA 0.085 4.390 4.320 -0.025 0.000 0.199 155 K C 0.176 176.671 176.600 -0.176 0.000 1.061 155 K CA 0.017 56.228 56.287 -0.127 0.000 0.976 155 K CB 0.402 32.754 32.500 -0.248 0.000 0.898 155 K HN -0.010 nan 8.250 nan 0.000 0.492 156 Y N 2.484 122.838 120.300 0.090 0.000 2.452 156 Y HA 0.121 4.657 4.550 -0.024 0.000 0.348 156 Y C 0.114 176.145 175.900 0.218 0.000 0.985 156 Y CA -0.313 57.879 58.100 0.153 0.000 1.214 156 Y CB 0.769 39.307 38.460 0.130 0.000 1.136 156 Y HN -0.188 nan 8.280 nan 0.000 0.523 157 K N 4.867 125.440 120.400 0.289 0.000 2.248 157 K HA 0.252 4.557 4.320 -0.025 0.000 0.281 157 K C -0.933 175.737 176.600 0.117 0.000 1.054 157 K CA -0.908 55.488 56.287 0.183 0.000 0.903 157 K CB 0.643 33.198 32.500 0.092 0.000 1.077 157 K HN 0.611 nan 8.250 nan 0.000 0.474 158 L N 6.422 127.639 121.223 -0.009 0.000 2.418 158 L HA 0.173 4.498 4.340 -0.025 0.000 0.274 158 L C -0.832 175.911 176.870 -0.212 0.000 1.135 158 L CA 0.282 54.874 54.840 -0.412 0.000 0.870 158 L CB 0.224 42.051 42.059 -0.386 0.000 1.154 158 L HN 0.571 nan 8.230 nan 0.000 0.462 159 L N 7.744 128.832 121.223 -0.225 0.000 2.395 159 L HA 0.363 4.688 4.340 -0.025 0.000 0.269 159 L C -1.065 175.771 176.870 -0.056 0.000 1.133 159 L CA -1.362 53.431 54.840 -0.078 0.000 0.812 159 L CB 0.513 42.562 42.059 -0.016 0.000 1.125 159 L HN 0.589 nan 8.230 nan 0.000 0.452 160 P HA 0.011 nan 4.420 nan 0.000 0.245 160 P C -0.480 176.832 177.300 0.021 0.000 1.206 160 P CA 0.570 63.669 63.100 -0.003 0.000 0.781 160 P CB 0.459 32.161 31.700 0.004 0.000 0.994 161 E N -1.948 118.284 120.200 0.054 0.000 2.392 161 E HA 0.403 4.738 4.350 -0.025 0.000 0.281 161 E C -1.972 174.728 176.600 0.167 0.000 1.088 161 E CA -0.945 55.504 56.400 0.081 0.000 0.850 161 E CB 0.824 30.549 29.700 0.042 0.000 1.267 161 E HN -0.154 nan 8.360 nan 0.000 0.438 162 Y N 0.554 120.877 120.300 0.039 0.000 2.442 162 Y HA 0.361 4.895 4.550 -0.026 0.000 0.330 162 Y C -2.804 173.151 175.900 0.092 0.000 1.100 162 Y CA -1.802 56.339 58.100 0.068 0.000 1.034 162 Y CB 2.305 40.813 38.460 0.079 0.000 1.285 162 Y HN 0.428 nan 8.280 nan 0.000 0.440 163 P HA 0.248 nan 4.420 nan 0.000 0.263 163 P C 0.457 177.758 177.300 0.003 0.000 1.195 163 P CA 1.959 64.953 63.100 -0.177 0.000 0.762 163 P CB 0.552 32.094 31.700 -0.263 0.000 0.799 164 G N 1.446 110.281 108.800 0.060 0.000 2.175 164 G HA2 -0.183 3.762 3.960 -0.025 0.000 0.244 164 G HA3 -0.183 3.762 3.960 -0.025 0.000 0.244 164 G C -0.082 174.923 174.900 0.175 0.000 0.982 164 G CA -0.188 44.972 45.100 0.100 0.000 0.641 164 G HN 0.538 nan 8.290 nan 0.000 0.527 165 V N 2.411 122.456 119.914 0.219 0.000 2.378 165 V HA 0.563 4.668 4.120 -0.025 0.000 0.288 165 V C 0.453 176.642 176.094 0.158 0.000 1.016 165 V CA -1.191 61.239 62.300 0.218 0.000 0.840 165 V CB 1.565 33.604 31.823 0.360 0.000 0.994 165 V HN 0.224 nan 8.190 nan 0.000 0.431 166 L N 3.792 125.098 121.223 0.137 0.000 2.456 166 L HA 0.242 4.567 4.340 -0.025 0.000 0.272 166 L C 1.385 178.388 176.870 0.220 0.000 1.189 166 L CA 0.771 55.725 54.840 0.190 0.000 0.846 166 L CB 0.950 43.160 42.059 0.251 0.000 1.111 166 L HN 0.730 nan 8.230 nan 0.000 0.475 167 S N -0.006 115.765 115.700 0.119 0.000 2.517 167 S HA 0.030 4.485 4.470 -0.025 0.000 0.214 167 S C 0.328 174.939 174.600 0.019 0.000 0.991 167 S CA -0.379 57.868 58.200 0.078 0.000 0.906 167 S CB 0.050 63.280 63.200 0.050 0.000 0.789 167 S HN 0.833 nan 8.310 nan 0.000 0.513 168 D N 0.976 121.374 120.400 -0.003 0.000 2.451 168 D HA 0.266 4.891 4.640 -0.025 0.000 0.259 168 D C 0.022 176.239 176.300 -0.139 0.000 1.201 168 D CA -0.578 53.388 54.000 -0.056 0.000 1.028 168 D CB 0.404 41.176 40.800 -0.046 0.000 1.095 168 D HN -0.130 nan 8.370 nan 0.000 0.539 169 V N 0.916 120.732 119.914 -0.162 0.000 2.614 169 V HA 0.095 4.200 4.120 -0.025 0.000 0.291 169 V C 0.501 176.388 176.094 -0.344 0.000 1.049 169 V CA -0.319 61.828 62.300 -0.256 0.000 1.038 169 V CB 0.833 32.543 31.823 -0.187 0.000 0.980 169 V HN 0.414 nan 8.190 nan 0.000 0.481 170 Q N 3.250 122.678 119.800 -0.620 0.000 2.248 170 Q HA 0.650 4.975 4.340 -0.025 0.000 0.263 170 Q C -0.542 175.029 176.000 -0.715 0.000 1.007 170 Q CA -0.532 54.796 55.803 -0.792 0.000 0.877 170 Q CB 2.588 30.414 28.738 -1.519 0.000 1.315 170 Q HN 0.833 nan 8.270 nan 0.000 0.454 171 E N 0.706 120.651 120.200 -0.425 0.000 2.311 171 E HA 0.346 4.681 4.350 -0.025 0.000 0.281 171 E C -1.513 175.083 176.600 -0.007 0.000 0.905 171 E CA -0.083 56.209 56.400 -0.180 0.000 0.778 171 E CB 1.511 31.144 29.700 -0.110 0.000 1.240 171 E HN 0.495 nan 8.360 nan 0.000 0.410 172 E N 3.148 123.426 120.200 0.131 0.000 2.308 172 E HA 0.272 4.607 4.350 -0.025 0.000 0.275 172 E C -0.902 175.766 176.600 0.113 0.000 0.890 172 E CA -0.968 55.515 56.400 0.139 0.000 0.754 172 E CB 1.736 31.561 29.700 0.209 0.000 1.207 172 E HN 0.398 nan 8.360 nan 0.000 0.426 173 K N 0.778 121.228 120.400 0.083 0.000 3.035 173 K HA -0.264 4.041 4.320 -0.025 0.000 0.262 173 K C 0.587 177.238 176.600 0.084 0.000 1.024 173 K CA 0.959 57.293 56.287 0.079 0.000 0.748 173 K CB -1.755 30.797 32.500 0.086 0.000 1.247 173 K HN 1.158 nan 8.250 nan 0.000 0.482 174 G N -0.078 108.762 108.800 0.066 0.000 2.155 174 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.257 174 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.257 174 G C 0.179 175.120 174.900 0.070 0.000 0.983 174 G CA 0.570 45.703 45.100 0.055 0.000 0.676 174 G HN 0.432 nan 8.290 nan 0.000 0.528 175 I N 0.779 121.408 120.570 0.099 0.000 2.355 175 I HA 0.323 4.478 4.170 -0.025 0.000 0.288 175 I C 0.447 176.629 176.117 0.109 0.000 0.999 175 I CA -0.731 60.645 61.300 0.126 0.000 1.163 175 I CB 1.449 39.553 38.000 0.173 0.000 1.316 175 I HN -0.074 nan 8.210 nan 0.000 0.454 176 K N 6.502 126.926 120.400 0.039 0.000 2.218 176 K HA 0.463 4.768 4.320 -0.025 0.000 0.276 176 K C -1.119 175.479 176.600 -0.003 0.000 1.022 176 K CA -0.236 56.020 56.287 -0.052 0.000 0.946 176 K CB 1.017 33.469 32.500 -0.079 0.000 1.000 176 K HN 0.506 nan 8.250 nan 0.000 0.468 177 Y N -1.010 119.152 120.300 -0.231 0.000 2.689 177 Y HA 0.552 5.087 4.550 -0.025 0.000 0.333 177 Y C -1.369 174.291 175.900 -0.401 0.000 1.190 177 Y CA -1.510 56.401 58.100 -0.315 0.000 1.063 177 Y CB 1.258 39.483 38.460 -0.393 0.000 1.294 177 Y HN 0.490 nan 8.280 nan 0.000 0.466 178 K N 0.572 120.815 120.400 -0.263 0.000 2.551 178 K HA 0.628 4.933 4.320 -0.025 0.000 0.269 178 K C -2.169 174.229 176.600 -0.337 0.000 0.949 178 K CA -0.746 55.299 56.287 -0.404 0.000 0.849 178 K CB 2.278 34.651 32.500 -0.211 0.000 1.411 178 K HN 0.603 nan 8.250 nan 0.000 0.432 179 F N 1.045 120.962 119.950 -0.056 0.000 2.399 179 F HA 0.414 4.924 4.527 -0.028 0.000 0.334 179 F C 0.193 175.978 175.800 -0.025 0.000 1.097 179 F CA -0.439 57.522 58.000 -0.065 0.000 1.076 179 F CB 1.758 40.648 39.000 -0.183 0.000 1.162 179 F HN 0.448 nan 8.300 nan 0.000 0.495 180 E N 1.148 121.475 120.200 0.211 0.000 2.367 180 E HA 0.645 4.980 4.350 -0.025 0.000 0.273 180 E C -1.609 174.958 176.600 -0.055 0.000 0.903 180 E CA -0.983 55.431 56.400 0.024 0.000 0.764 180 E CB 3.236 32.944 29.700 0.012 0.000 1.252 180 E HN 0.247 nan 8.360 nan 0.000 0.446 181 V N 2.268 122.003 119.914 -0.298 0.000 2.638 181 V HA 0.414 4.519 4.120 -0.025 0.000 0.306 181 V C -1.412 174.382 176.094 -0.500 0.000 1.052 181 V CA -0.836 61.162 62.300 -0.504 0.000 0.885 181 V CB 0.925 32.273 31.823 -0.792 0.000 0.999 181 V HN 0.570 nan 8.190 nan 0.000 0.424 182 Y N 1.876 122.030 120.300 -0.243 0.000 2.468 182 Y HA 0.692 5.226 4.550 -0.026 0.000 0.342 182 Y C 0.139 176.053 175.900 0.024 0.000 1.021 182 Y CA -0.853 57.220 58.100 -0.044 0.000 1.079 182 Y CB 2.021 40.489 38.460 0.012 0.000 1.226 182 Y HN 0.678 nan 8.280 nan 0.000 0.460 183 E N 2.836 123.205 120.200 0.282 0.000 2.256 183 E HA 0.443 4.778 4.350 -0.025 0.000 0.268 183 E C -1.568 175.169 176.600 0.229 0.000 0.877 183 E CA -0.956 55.591 56.400 0.246 0.000 0.757 183 E CB 1.363 31.156 29.700 0.155 0.000 1.183 183 E HN 0.673 nan 8.360 nan 0.000 0.418 184 K N 2.676 123.167 120.400 0.151 0.000 2.350 184 K HA 0.510 4.815 4.320 -0.025 0.000 0.241 184 K C -1.016 175.607 176.600 0.037 0.000 0.994 184 K CA -0.928 55.302 56.287 -0.095 0.000 0.839 184 K CB 1.868 34.008 32.500 -0.600 0.000 1.244 184 K HN 0.385 nan 8.250 nan 0.000 0.443 185 N N 1.350 120.024 118.700 -0.042 0.000 2.599 185 N HA 0.124 4.849 4.740 -0.025 0.000 0.283 185 N C -2.137 173.336 175.510 -0.062 0.000 1.160 185 N CA -0.415 52.618 53.050 -0.028 0.000 0.869 185 N CB 1.087 39.496 38.487 -0.129 0.000 1.448 185 N HN 0.849 nan 8.380 nan 0.000 0.535 186 D N 0.000 120.368 120.400 -0.054 0.000 6.856 186 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 186 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 186 D CB 0.000 40.752 40.800 -0.081 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683