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 3l7q_1_E DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.302 56.287 0.026 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 K N 2.856 123.272 120.400 0.027 0.000 2.331 3 K HA 0.576 4.895 4.320 -0.001 0.000 0.238 3 K C -0.454 176.164 176.600 0.030 0.000 1.058 3 K CA -0.996 55.310 56.287 0.031 0.000 0.871 3 K CB 1.189 33.703 32.500 0.024 0.000 1.292 3 K HN 0.286 nan 8.250 nan 0.000 0.470 4 I N 1.490 122.080 120.570 0.034 0.000 2.447 4 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 4 I C -0.945 175.209 176.117 0.063 0.000 1.023 4 I CA -0.516 60.800 61.300 0.027 0.000 1.083 4 I CB 0.764 38.769 38.000 0.009 0.000 1.245 4 I HN 0.704 nan 8.210 nan 0.000 0.434 5 H N 3.616 122.666 119.070 -0.035 0.000 2.622 5 H HA 0.762 5.318 4.556 -0.001 0.000 0.363 5 H C -0.852 174.457 175.328 -0.032 0.000 1.151 5 H CA -0.237 55.786 56.048 -0.041 0.000 1.184 5 H CB 1.840 31.573 29.762 -0.047 0.000 1.643 5 H HN 0.619 nan 8.280 nan 0.000 0.531 6 T N 2.580 116.677 114.554 -0.762 0.000 3.291 6 T HA 0.129 4.479 4.350 -0.001 0.000 0.344 6 T C -0.379 173.995 174.700 -0.544 0.000 1.293 6 T CA -0.607 61.218 62.100 -0.459 0.000 1.108 6 T CB 0.720 69.448 68.868 -0.233 0.000 1.231 6 T HN 0.727 nan 8.240 nan 0.000 0.474 7 D N 3.117 123.342 120.400 -0.291 0.000 2.363 7 D HA 0.039 4.678 4.640 -0.001 0.000 0.226 7 D C 1.131 177.374 176.300 -0.096 0.000 1.020 7 D CA 0.167 54.078 54.000 -0.148 0.000 0.892 7 D CB 0.386 41.172 40.800 -0.023 0.000 0.900 7 D HN 0.459 nan 8.370 nan 0.000 0.531 8 K N 0.292 120.626 120.400 -0.110 0.000 2.361 8 K HA 0.210 4.529 4.320 -0.001 0.000 0.196 8 K C 0.727 177.294 176.600 -0.056 0.000 1.039 8 K CA 0.229 56.476 56.287 -0.067 0.000 1.001 8 K CB 0.601 33.064 32.500 -0.062 0.000 0.795 8 K HN 0.127 nan 8.250 nan 0.000 0.495 9 A N 1.300 124.072 122.820 -0.081 0.000 2.337 9 A HA 0.554 4.873 4.320 -0.001 0.000 0.331 9 A C -2.649 174.918 177.584 -0.027 0.000 1.137 9 A CA -2.059 49.953 52.037 -0.042 0.000 0.807 9 A CB 0.564 19.539 19.000 -0.043 0.000 1.250 9 A HN -0.143 nan 8.150 nan 0.000 0.468 10 P HA 0.149 nan 4.420 nan 0.000 0.264 10 P C -0.095 177.252 177.300 0.079 0.000 1.179 10 P CA 0.604 63.738 63.100 0.057 0.000 0.763 10 P CB 0.405 32.156 31.700 0.084 0.000 0.806 11 A N 3.373 126.262 122.820 0.115 0.000 2.498 11 A HA 0.413 4.732 4.320 -0.001 0.000 0.239 11 A C 0.557 178.186 177.584 0.076 0.000 1.068 11 A CA 0.080 52.228 52.037 0.186 0.000 0.766 11 A CB -0.290 18.798 19.000 0.147 0.000 1.003 11 A HN 0.565 nan 8.150 nan 0.000 0.497 12 A N 2.897 125.698 122.820 -0.031 0.000 2.457 12 A HA 0.503 4.823 4.320 -0.001 0.000 0.298 12 A C -0.134 177.320 177.584 -0.216 0.000 1.288 12 A CA -0.048 51.757 52.037 -0.387 0.000 0.956 12 A CB -0.710 17.923 19.000 -0.612 0.000 1.135 12 A HN 0.673 nan 8.150 nan 0.000 0.535 13 I N 3.212 123.781 120.570 -0.003 0.000 2.371 13 I HA 0.584 4.753 4.170 -0.001 0.000 0.282 13 I C 0.803 177.032 176.117 0.186 0.000 1.031 13 I CA 0.653 61.992 61.300 0.064 0.000 1.180 13 I CB 0.989 39.038 38.000 0.081 0.000 1.336 13 I HN 0.960 nan 8.210 nan 0.000 0.467 14 G N 7.082 115.952 108.800 0.117 0.000 2.316 14 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.349 14 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.349 14 G C -2.862 172.158 174.900 0.201 0.000 1.274 14 G CA -0.903 44.307 45.100 0.184 0.000 1.018 14 G HN 0.296 nan 8.290 nan 0.000 0.486 15 P HA 0.335 nan 4.420 nan 0.000 0.226 15 P C -0.791 176.664 177.300 0.259 0.000 1.758 15 P CA 0.333 63.532 63.100 0.165 0.000 0.896 15 P CB -1.100 30.660 31.700 0.100 0.000 1.784 16 Y N -1.714 118.595 120.300 0.015 0.000 2.638 16 Y HA 0.665 5.214 4.550 -0.001 0.000 0.335 16 Y C -0.868 175.054 175.900 0.035 0.000 1.155 16 Y CA -1.723 56.392 58.100 0.025 0.000 1.046 16 Y CB 0.988 39.467 38.460 0.031 0.000 1.303 16 Y HN -0.135 nan 8.280 nan 0.000 0.460 17 V N -0.473 119.399 119.914 -0.070 0.000 3.019 17 V HA 0.438 4.557 4.120 -0.001 0.000 0.317 17 V C 0.659 176.712 176.094 -0.068 0.000 1.094 17 V CA -0.866 61.336 62.300 -0.163 0.000 1.000 17 V CB 1.705 33.510 31.823 -0.031 0.000 1.060 17 V HN 1.073 nan 8.190 nan 0.000 0.443 18 Q N 1.390 121.157 119.800 -0.056 0.000 2.096 18 Q HA 0.202 4.541 4.340 -0.001 0.000 0.204 18 Q C 0.936 176.990 176.000 0.090 0.000 0.982 18 Q CA 1.893 57.720 55.803 0.040 0.000 0.850 18 Q CB -0.071 28.675 28.738 0.013 0.000 0.901 18 Q HN 1.082 nan 8.270 nan 0.000 0.422 19 G N -0.577 108.269 108.800 0.076 0.000 2.673 19 G HA2 0.524 4.484 3.960 -0.001 0.000 0.292 19 G HA3 0.524 4.484 3.960 -0.001 0.000 0.292 19 G C -1.962 172.997 174.900 0.100 0.000 1.450 19 G CA -0.696 44.466 45.100 0.104 0.000 0.837 19 G HN -0.073 nan 8.290 nan 0.000 0.505 20 K N 0.245 120.731 120.400 0.143 0.000 2.464 20 K HA 0.706 5.025 4.320 -0.001 0.000 0.253 20 K C -1.203 175.501 176.600 0.173 0.000 0.933 20 K CA -0.799 55.563 56.287 0.125 0.000 0.801 20 K CB 2.141 34.700 32.500 0.097 0.000 1.271 20 K HN 0.397 nan 8.250 nan 0.000 0.430 21 I N 3.462 124.107 120.570 0.124 0.000 2.404 21 I HA 0.390 4.559 4.170 -0.001 0.000 0.293 21 I C -0.910 175.281 176.117 0.123 0.000 0.992 21 I CA -1.092 60.285 61.300 0.129 0.000 1.149 21 I CB 1.925 39.968 38.000 0.073 0.000 1.315 21 I HN 0.266 nan 8.210 nan 0.000 0.446 22 V N 6.426 126.439 119.914 0.166 0.000 2.709 22 V HA 0.794 4.914 4.120 -0.001 0.000 0.308 22 V C 0.635 176.800 176.094 0.119 0.000 1.062 22 V CA 0.566 62.943 62.300 0.128 0.000 0.901 22 V CB 1.244 33.150 31.823 0.139 0.000 1.003 22 V HN 1.023 nan 8.190 nan 0.000 0.425 23 G N 6.024 114.870 108.800 0.078 0.000 2.685 23 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.329 23 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.329 23 G C 0.661 175.593 174.900 0.053 0.000 1.271 23 G CA 0.940 46.077 45.100 0.061 0.000 1.003 23 G HN 0.917 nan 8.290 nan 0.000 0.549 24 N N 0.815 119.544 118.700 0.049 0.000 2.270 24 N HA 0.206 4.945 4.740 -0.001 0.000 0.198 24 N C 0.276 175.800 175.510 0.023 0.000 1.117 24 N CA 0.227 53.295 53.050 0.031 0.000 0.845 24 N CB 0.247 38.749 38.487 0.025 0.000 0.980 24 N HN 0.426 nan 8.380 nan 0.000 0.486 25 L N 1.441 122.689 121.223 0.041 0.000 2.295 25 L HA 0.402 4.742 4.340 -0.001 0.000 0.285 25 L C -0.239 176.646 176.870 0.025 0.000 1.035 25 L CA -0.925 53.904 54.840 -0.020 0.000 0.806 25 L CB 1.651 43.677 42.059 -0.055 0.000 1.214 25 L HN -0.112 nan 8.230 nan 0.000 0.426 26 L N 3.454 124.646 121.223 -0.052 0.000 2.265 26 L HA 0.468 4.808 4.340 -0.001 0.000 0.288 26 L C -1.060 175.751 176.870 -0.100 0.000 1.058 26 L CA 0.453 55.298 54.840 0.007 0.000 0.809 26 L CB 0.432 42.486 42.059 -0.007 0.000 1.179 26 L HN 0.236 nan 8.230 nan 0.000 0.429 27 F N 5.177 125.155 119.950 0.047 0.000 2.371 27 F HA 0.637 5.164 4.527 -0.001 0.000 0.363 27 F C 0.801 176.641 175.800 0.066 0.000 1.122 27 F CA -0.347 57.690 58.000 0.061 0.000 1.129 27 F CB 1.156 40.193 39.000 0.063 0.000 1.173 27 F HN 0.695 nan 8.300 nan 0.000 0.489 28 A N 2.647 125.584 122.820 0.197 0.000 2.310 28 A HA 0.574 4.894 4.320 -0.001 0.000 0.299 28 A C 0.198 177.902 177.584 0.199 0.000 1.147 28 A CA -0.565 51.569 52.037 0.162 0.000 0.818 28 A CB 0.399 19.461 19.000 0.104 0.000 1.096 28 A HN 0.643 nan 8.150 nan 0.000 0.495 29 S N 0.588 116.408 115.700 0.199 0.000 2.568 29 S HA 0.350 4.819 4.470 -0.001 0.000 0.282 29 S C 1.022 175.741 174.600 0.199 0.000 1.338 29 S CA 0.259 58.593 58.200 0.222 0.000 1.045 29 S CB 0.588 63.972 63.200 0.307 0.000 0.873 29 S HN 1.169 nan 8.310 nan 0.000 0.516 30 G N 2.563 111.480 108.800 0.195 0.000 2.202 30 G HA2 0.134 4.094 3.960 -0.001 0.000 0.251 30 G HA3 0.134 4.094 3.960 -0.001 0.000 0.251 30 G C -0.280 174.725 174.900 0.175 0.000 1.219 30 G CA -0.336 44.888 45.100 0.206 0.000 0.943 30 G HN 0.513 nan 8.290 nan 0.000 0.465 31 Q N 0.592 120.496 119.800 0.172 0.000 2.257 31 Q HA 0.410 4.749 4.340 -0.001 0.000 0.255 31 Q C 0.436 176.521 176.000 0.141 0.000 0.920 31 Q CA -0.581 55.311 55.803 0.148 0.000 0.927 31 Q CB 1.765 30.583 28.738 0.134 0.000 1.229 31 Q HN 0.534 nan 8.270 nan 0.000 0.433 32 V N -0.345 119.639 119.914 0.117 0.000 2.975 32 V HA 0.626 4.746 4.120 -0.001 0.000 0.318 32 V C -2.298 173.850 176.094 0.091 0.000 1.077 32 V CA -2.577 59.784 62.300 0.101 0.000 1.000 32 V CB 1.466 33.337 31.823 0.079 0.000 1.066 32 V HN 0.572 nan 8.190 nan 0.000 0.452 33 P HA 0.374 nan 4.420 nan 0.000 0.230 33 P C -0.725 176.611 177.300 0.059 0.000 1.791 33 P CA 0.124 63.268 63.100 0.072 0.000 1.020 33 P CB -0.205 31.538 31.700 0.071 0.000 1.977 34 L N 0.381 121.640 121.223 0.060 0.000 2.325 34 L HA 0.387 4.727 4.340 -0.001 0.000 0.278 34 L C 0.938 177.836 176.870 0.046 0.000 1.023 34 L CA -0.934 53.937 54.840 0.052 0.000 0.811 34 L CB 1.872 43.966 42.059 0.058 0.000 1.249 34 L HN 0.071 nan 8.230 nan 0.000 0.431 35 S N 3.417 119.140 115.700 0.038 0.000 2.516 35 S HA 0.189 4.659 4.470 -0.001 0.000 0.282 35 S C -1.360 173.259 174.600 0.033 0.000 1.286 35 S CA -1.110 57.109 58.200 0.032 0.000 1.066 35 S CB 0.765 63.980 63.200 0.026 0.000 0.884 35 S HN 0.432 nan 8.310 nan 0.000 0.491 36 P HA -0.005 nan 4.420 nan 0.000 0.225 36 P C 0.862 178.175 177.300 0.022 0.000 1.156 36 P CA 0.723 63.838 63.100 0.024 0.000 0.787 36 P CB 0.274 31.979 31.700 0.009 0.000 0.802 37 E N -0.374 119.837 120.200 0.019 0.000 2.127 37 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 37 E C 1.831 178.443 176.600 0.019 0.000 0.964 37 E CA 1.380 57.789 56.400 0.017 0.000 0.832 37 E CB 0.217 29.924 29.700 0.012 0.000 0.790 37 E HN 0.213 nan 8.360 nan 0.000 0.465 38 T N -3.444 111.123 114.554 0.020 0.000 3.040 38 T HA 0.186 4.535 4.350 -0.001 0.000 0.252 38 T C 1.501 176.215 174.700 0.024 0.000 1.064 38 T CA 1.058 63.170 62.100 0.020 0.000 1.110 38 T CB 0.598 69.477 68.868 0.018 0.000 0.921 38 T HN 0.258 nan 8.240 nan 0.000 0.480 39 G N 1.061 109.878 108.800 0.029 0.000 2.159 39 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.256 39 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.256 39 G C 0.028 174.947 174.900 0.032 0.000 0.977 39 G CA 0.264 45.384 45.100 0.033 0.000 0.652 39 G HN 0.678 nan 8.290 nan 0.000 0.531 40 Q N -0.504 119.313 119.800 0.028 0.000 2.199 40 Q HA 0.571 4.910 4.340 -0.001 0.000 0.232 40 Q C 0.636 176.654 176.000 0.030 0.000 0.969 40 Q CA -0.653 55.167 55.803 0.027 0.000 0.925 40 Q CB 1.651 30.402 28.738 0.023 0.000 1.198 40 Q HN 0.198 nan 8.270 nan 0.000 0.494 41 V N 2.521 122.453 119.914 0.029 0.000 2.508 41 V HA 0.053 4.173 4.120 -0.001 0.000 0.281 41 V C 0.252 176.365 176.094 0.030 0.000 1.041 41 V CA -0.099 62.220 62.300 0.032 0.000 1.016 41 V CB 0.442 32.283 31.823 0.031 0.000 0.984 41 V HN 0.468 nan 8.190 nan 0.000 0.478 42 I N 5.108 125.699 120.570 0.034 0.000 2.325 42 I HA 0.666 4.835 4.170 -0.001 0.000 0.291 42 I C 0.738 176.874 176.117 0.033 0.000 1.019 42 I CA 0.547 61.866 61.300 0.031 0.000 1.302 42 I CB 0.210 38.229 38.000 0.031 0.000 1.401 42 I HN 0.890 nan 8.210 nan 0.000 0.485 43 G N 4.717 113.533 108.800 0.028 0.000 2.612 43 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 43 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 43 G C 0.014 174.931 174.900 0.028 0.000 1.274 43 G CA -0.133 44.984 45.100 0.028 0.000 0.849 43 G HN 0.562 nan 8.290 nan 0.000 0.595 44 T N -0.423 114.147 114.554 0.027 0.000 2.964 44 T HA 0.420 4.769 4.350 -0.001 0.000 0.250 44 T C 1.269 175.986 174.700 0.029 0.000 0.982 44 T CA 2.036 64.151 62.100 0.025 0.000 0.959 44 T CB -0.116 68.764 68.868 0.020 0.000 1.141 44 T HN 1.503 nan 8.240 nan 0.000 0.494 45 T N -0.343 114.230 114.554 0.032 0.000 2.950 45 T HA 0.518 4.868 4.350 -0.001 0.000 0.288 45 T C 1.168 175.898 174.700 0.049 0.000 1.035 45 T CA -0.708 61.414 62.100 0.037 0.000 1.028 45 T CB 1.424 70.311 68.868 0.032 0.000 1.109 45 T HN -0.080 nan 8.240 nan 0.000 0.514 46 I N 1.071 121.676 120.570 0.059 0.000 2.194 46 I HA -0.173 3.996 4.170 -0.001 0.000 0.246 46 I C 2.075 178.249 176.117 0.096 0.000 1.093 46 I CA 1.867 63.218 61.300 0.085 0.000 1.355 46 I CB -0.543 37.516 38.000 0.098 0.000 1.046 46 I HN 0.814 nan 8.210 nan 0.000 0.413 47 E N 0.400 120.640 120.200 0.065 0.000 2.051 47 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 47 E C 2.188 178.813 176.600 0.041 0.000 0.991 47 E CA 1.765 58.192 56.400 0.045 0.000 0.799 47 E CB -0.300 29.412 29.700 0.021 0.000 0.748 47 E HN 0.592 nan 8.360 nan 0.000 0.449 48 E N 0.495 120.719 120.200 0.039 0.000 2.047 48 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 48 E C 2.205 178.833 176.600 0.046 0.000 0.987 48 E CA 0.952 57.372 56.400 0.034 0.000 0.799 48 E CB -0.017 29.700 29.700 0.029 0.000 0.752 48 E HN 0.295 nan 8.360 nan 0.000 0.449 49 Q N -0.031 119.804 119.800 0.059 0.000 2.084 49 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 49 Q C 2.273 178.330 176.000 0.096 0.000 0.978 49 Q CA 1.613 57.460 55.803 0.073 0.000 0.844 49 Q CB -0.191 28.591 28.738 0.074 0.000 0.898 49 Q HN 0.254 nan 8.270 nan 0.000 0.426 50 T N 1.323 115.949 114.554 0.120 0.000 2.746 50 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 50 T C 1.837 176.591 174.700 0.089 0.000 1.039 50 T CA 0.970 63.164 62.100 0.157 0.000 1.142 50 T CB -0.104 68.886 68.868 0.203 0.000 0.866 50 T HN 0.199 nan 8.240 nan 0.000 0.444 51 Q N 0.754 120.582 119.800 0.048 0.000 2.061 51 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 51 Q C 2.456 178.478 176.000 0.037 0.000 0.984 51 Q CA 1.593 57.408 55.803 0.019 0.000 0.846 51 Q CB -0.490 28.252 28.738 0.007 0.000 0.902 51 Q HN 0.448 nan 8.270 nan 0.000 0.421 52 Q N 0.298 120.128 119.800 0.050 0.000 2.079 52 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 52 Q C 2.071 178.114 176.000 0.070 0.000 0.974 52 Q CA 1.170 57.004 55.803 0.053 0.000 0.840 52 Q CB -0.298 28.471 28.738 0.051 0.000 0.898 52 Q HN 0.180 nan 8.270 nan 0.000 0.430 53 V N 0.512 120.482 119.914 0.092 0.000 2.287 53 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 53 V C 2.349 178.517 176.094 0.124 0.000 1.053 53 V CA 1.870 64.240 62.300 0.117 0.000 1.027 53 V CB -0.661 31.254 31.823 0.153 0.000 0.646 53 V HN 0.384 nan 8.190 nan 0.000 0.447 54 L N -0.641 120.652 121.223 0.116 0.000 2.079 54 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 54 L C 2.574 179.554 176.870 0.184 0.000 1.081 54 L CA 1.822 56.752 54.840 0.149 0.000 0.752 54 L CB -0.639 41.421 42.059 0.003 0.000 0.896 54 L HN 0.301 nan 8.230 nan 0.000 0.433 55 K N -0.237 120.222 120.400 0.098 0.000 2.097 55 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 55 K C 1.931 178.556 176.600 0.042 0.000 1.049 55 K CA 1.306 57.633 56.287 0.066 0.000 0.933 55 K CB -0.073 32.450 32.500 0.038 0.000 0.717 55 K HN 0.256 nan 8.250 nan 0.000 0.442 56 N N 0.763 119.494 118.700 0.052 0.000 2.142 56 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 56 N C 1.758 177.277 175.510 0.015 0.000 1.023 56 N CA 1.012 54.083 53.050 0.034 0.000 0.852 56 N CB -0.116 38.406 38.487 0.058 0.000 0.998 56 N HN 0.135 nan 8.380 nan 0.000 0.424 57 I N 0.257 120.852 120.570 0.042 0.000 2.113 57 I HA -0.289 3.881 4.170 -0.001 0.000 0.238 57 I C 2.467 178.479 176.117 -0.175 0.000 1.070 57 I CA 1.071 62.362 61.300 -0.015 0.000 1.332 57 I CB -0.502 37.539 38.000 0.068 0.000 1.044 57 I HN 0.107 nan 8.210 nan 0.000 0.402 58 S N 0.747 116.289 115.700 -0.263 0.000 2.378 58 S HA -0.344 4.125 4.470 -0.001 0.000 0.229 58 S C 2.225 176.688 174.600 -0.229 0.000 1.052 58 S CA 2.038 59.993 58.200 -0.408 0.000 1.084 58 S CB -0.457 62.630 63.200 -0.188 0.000 0.950 58 S HN 0.495 nan 8.310 nan 0.000 0.440 59 A N 0.866 123.610 122.820 -0.125 0.000 1.948 59 A HA -0.070 4.249 4.320 -0.001 0.000 0.220 59 A C 2.193 179.709 177.584 -0.114 0.000 1.177 59 A CA 1.811 53.787 52.037 -0.102 0.000 0.636 59 A CB -0.813 18.142 19.000 -0.075 0.000 0.815 59 A HN 0.665 nan 8.150 nan 0.000 0.449 60 I N -0.415 120.090 120.570 -0.109 0.000 2.202 60 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 60 I C 2.395 178.446 176.117 -0.110 0.000 1.091 60 I CA 0.959 62.204 61.300 -0.091 0.000 1.368 60 I CB -0.333 37.638 38.000 -0.049 0.000 1.058 60 I HN 0.306 nan 8.210 nan 0.000 0.410 61 L N -0.081 121.041 121.223 -0.169 0.000 1.971 61 L HA -0.278 4.061 4.340 -0.001 0.000 0.215 61 L C 2.661 179.435 176.870 -0.160 0.000 1.072 61 L CA 1.911 56.634 54.840 -0.195 0.000 0.758 61 L CB -1.407 40.445 42.059 -0.345 0.000 0.889 61 L HN 0.267 nan 8.230 nan 0.000 0.433 62 T N -0.734 113.717 114.554 -0.171 0.000 2.597 62 T HA -0.305 4.044 4.350 -0.001 0.000 0.267 62 T C 1.789 176.431 174.700 -0.096 0.000 1.053 62 T CA 2.080 64.104 62.100 -0.126 0.000 1.165 62 T CB -0.297 68.503 68.868 -0.113 0.000 0.863 62 T HN 0.302 nan 8.240 nan 0.000 0.427 63 E N 1.304 121.449 120.200 -0.091 0.000 2.160 63 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 63 E C 1.936 178.500 176.600 -0.059 0.000 0.991 63 E CA 1.339 57.696 56.400 -0.072 0.000 0.810 63 E CB -0.466 29.188 29.700 -0.077 0.000 0.742 63 E HN 0.496 nan 8.360 nan 0.000 0.466 64 A N -0.520 122.263 122.820 -0.062 0.000 2.208 64 A HA 0.360 4.680 4.320 -0.001 0.000 0.209 64 A C 1.496 179.047 177.584 -0.056 0.000 1.161 64 A CA 0.717 52.726 52.037 -0.047 0.000 0.782 64 A CB -0.580 18.397 19.000 -0.038 0.000 0.816 64 A HN 0.513 nan 8.150 nan 0.000 0.477 65 G N -1.000 107.757 108.800 -0.073 0.000 2.341 65 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.278 65 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.278 65 G C 0.086 174.921 174.900 -0.108 0.000 1.111 65 G CA 0.755 45.806 45.100 -0.083 0.000 0.982 65 G HN 1.265 nan 8.290 nan 0.000 0.502 66 T N -1.085 113.397 114.554 -0.120 0.000 2.671 66 T HA 0.672 5.022 4.350 -0.001 0.000 0.300 66 T C -1.695 172.922 174.700 -0.138 0.000 1.238 66 T CA 0.753 62.770 62.100 -0.140 0.000 1.020 66 T CB 1.975 70.787 68.868 -0.094 0.000 1.503 66 T HN 1.081 nan 8.240 nan 0.000 0.497 67 D N -0.592 119.752 120.400 -0.094 0.000 2.643 67 D HA 0.349 4.989 4.640 -0.001 0.000 0.283 67 D C 0.359 176.639 176.300 -0.033 0.000 1.242 67 D CA -0.714 53.218 54.000 -0.112 0.000 0.863 67 D CB -0.184 40.588 40.800 -0.047 0.000 1.382 67 D HN 0.343 nan 8.370 nan 0.000 0.444 68 F N 0.664 120.599 119.950 -0.025 0.000 2.154 68 F HA -0.100 4.427 4.527 -0.001 0.000 0.301 68 F C 1.788 177.673 175.800 0.141 0.000 1.087 68 F CA 1.568 59.530 58.000 -0.063 0.000 1.274 68 F CB -0.464 38.316 39.000 -0.367 0.000 1.009 68 F HN 0.351 nan 8.300 nan 0.000 0.485 69 D N -1.786 118.794 120.400 0.301 0.000 2.264 69 D HA -0.138 4.501 4.640 -0.001 0.000 0.208 69 D C 1.484 177.823 176.300 0.064 0.000 0.966 69 D CA 1.242 55.355 54.000 0.189 0.000 0.864 69 D CB -0.411 40.450 40.800 0.102 0.000 0.933 69 D HN 0.377 nan 8.370 nan 0.000 0.499 70 H N -0.990 118.134 119.070 0.090 0.000 2.529 70 H HA 0.209 4.765 4.556 -0.001 0.000 0.277 70 H C -0.030 175.330 175.328 0.053 0.000 1.004 70 H CA -0.230 55.846 56.048 0.045 0.000 1.167 70 H CB 0.423 30.189 29.762 0.006 0.000 1.445 70 H HN -0.161 nan 8.280 nan 0.000 0.554 71 V N 1.954 121.985 119.914 0.195 0.000 2.529 71 V HA -0.082 4.038 4.120 -0.001 0.000 0.292 71 V C 1.507 177.657 176.094 0.094 0.000 1.028 71 V CA 0.581 62.983 62.300 0.171 0.000 1.074 71 V CB 1.142 33.165 31.823 0.333 0.000 0.958 71 V HN 0.350 nan 8.190 nan 0.000 0.481 72 V N 3.482 123.421 119.914 0.040 0.000 2.685 72 V HA 0.328 4.447 4.120 -0.001 0.000 0.244 72 V C 0.568 176.673 176.094 0.019 0.000 1.054 72 V CA 1.236 63.542 62.300 0.010 0.000 1.076 72 V CB 0.281 32.093 31.823 -0.019 0.000 0.725 72 V HN 0.781 nan 8.190 nan 0.000 0.467 73 K N 1.058 121.477 120.400 0.031 0.000 2.561 73 K HA 0.529 4.848 4.320 -0.001 0.000 0.254 73 K C -0.716 175.927 176.600 0.072 0.000 0.942 73 K CA 0.368 56.677 56.287 0.037 0.000 0.818 73 K CB 1.647 34.154 32.500 0.013 0.000 1.306 73 K HN 0.522 nan 8.250 nan 0.000 0.435 74 T N -0.647 113.964 114.554 0.094 0.000 2.916 74 T HA 0.755 5.104 4.350 -0.001 0.000 0.292 74 T C -0.771 173.941 174.700 0.020 0.000 1.055 74 T CA -0.718 61.452 62.100 0.117 0.000 1.009 74 T CB 1.718 70.745 68.868 0.264 0.000 1.118 74 T HN 0.362 nan 8.240 nan 0.000 0.497 75 T N 1.251 115.765 114.554 -0.067 0.000 2.840 75 T HA 0.464 4.814 4.350 -0.001 0.000 0.287 75 T C -0.622 173.806 174.700 -0.453 0.000 0.991 75 T CA -0.565 61.356 62.100 -0.298 0.000 0.964 75 T CB 0.359 68.973 68.868 -0.424 0.000 0.954 75 T HN 0.888 nan 8.240 nan 0.000 0.438 76 C N 4.466 123.544 119.300 -0.371 0.000 2.223 76 C HA 0.517 4.977 4.460 -0.001 0.000 0.324 76 C C -0.119 174.637 174.990 -0.391 0.000 1.196 76 C CA -1.145 57.699 59.018 -0.291 0.000 1.628 76 C CB -1.855 25.780 27.740 -0.175 0.000 2.229 76 C HN 0.757 nan 8.230 nan 0.000 0.486 77 F N 3.844 123.763 119.950 -0.051 0.000 2.404 77 F HA 0.553 5.079 4.527 -0.001 0.000 0.358 77 F C 0.242 175.980 175.800 -0.104 0.000 1.120 77 F CA -0.525 57.439 58.000 -0.061 0.000 1.144 77 F CB 0.267 39.256 39.000 -0.018 0.000 1.133 77 F HN 0.278 nan 8.300 nan 0.000 0.495 78 L N 2.027 123.284 121.223 0.056 0.000 2.334 78 L HA 0.382 4.722 4.340 -0.001 0.000 0.273 78 L C 1.138 178.018 176.870 0.018 0.000 1.013 78 L CA -0.105 54.719 54.840 -0.028 0.000 0.816 78 L CB 2.175 44.170 42.059 -0.107 0.000 1.278 78 L HN 0.661 nan 8.230 nan 0.000 0.431 79 S N -0.387 115.319 115.700 0.010 0.000 2.496 79 S HA 0.085 4.554 4.470 -0.001 0.000 0.224 79 S C 0.290 174.897 174.600 0.011 0.000 0.996 79 S CA 0.327 58.535 58.200 0.013 0.000 0.927 79 S CB 0.022 63.230 63.200 0.014 0.000 0.774 79 S HN 0.692 nan 8.310 nan 0.000 0.524 80 D N -0.086 120.321 120.400 0.011 0.000 2.764 80 D HA 0.235 4.874 4.640 -0.001 0.000 0.227 80 D C 0.147 176.462 176.300 0.024 0.000 1.347 80 D CA -0.436 53.575 54.000 0.017 0.000 0.953 80 D CB 1.355 42.169 40.800 0.022 0.000 1.476 80 D HN 0.143 nan 8.370 nan 0.000 0.585 81 I N 2.450 123.034 120.570 0.024 0.000 2.916 81 I HA -0.171 3.998 4.170 -0.001 0.000 0.267 81 I C 0.971 177.138 176.117 0.085 0.000 1.263 81 I CA 0.713 62.039 61.300 0.043 0.000 1.471 81 I CB 0.340 38.343 38.000 0.005 0.000 1.089 81 I HN 0.328 nan 8.210 nan 0.000 0.468 82 D N 1.029 121.467 120.400 0.063 0.000 2.263 82 D HA -0.160 4.479 4.640 -0.001 0.000 0.208 82 D C 1.224 177.589 176.300 0.109 0.000 0.971 82 D CA 0.951 54.996 54.000 0.075 0.000 0.867 82 D CB -0.191 40.637 40.800 0.047 0.000 0.929 82 D HN 0.351 nan 8.370 nan 0.000 0.492 83 D N -0.403 120.061 120.400 0.106 0.000 2.371 83 D HA -0.079 4.560 4.640 -0.001 0.000 0.234 83 D C 1.468 177.876 176.300 0.178 0.000 1.049 83 D CA -0.085 53.984 54.000 0.114 0.000 0.907 83 D CB -0.364 40.484 40.800 0.081 0.000 0.891 83 D HN 0.227 nan 8.370 nan 0.000 0.531 84 F N 1.098 121.093 119.950 0.075 0.000 2.051 84 F HA -0.253 4.274 4.527 -0.000 0.000 0.296 84 F C 2.095 178.003 175.800 0.180 0.000 1.122 84 F CA 1.252 59.333 58.000 0.136 0.000 1.201 84 F CB -0.299 38.741 39.000 0.066 0.000 0.978 84 F HN -0.162 nan 8.300 nan 0.000 0.472 85 V N 2.083 122.107 119.914 0.183 0.000 2.255 85 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 85 V C -0.374 175.676 176.094 -0.072 0.000 1.051 85 V CA 2.466 64.787 62.300 0.035 0.000 1.018 85 V CB -2.312 29.580 31.823 0.116 0.000 0.641 85 V HN 0.297 nan 8.190 nan 0.000 0.445 86 P HA -0.193 nan 4.420 nan 0.000 0.220 86 P C 1.750 179.034 177.300 -0.026 0.000 1.148 86 P CA 1.559 64.652 63.100 -0.012 0.000 0.803 86 P CB -0.174 31.545 31.700 0.032 0.000 0.782 87 F N 1.947 121.808 119.950 -0.149 0.000 2.128 87 F HA -0.100 4.427 4.527 -0.001 0.000 0.295 87 F C 1.962 177.648 175.800 -0.191 0.000 1.100 87 F CA 1.591 59.505 58.000 -0.144 0.000 1.260 87 F CB -1.323 37.579 39.000 -0.164 0.000 1.009 87 F HN -0.208 nan 8.300 nan 0.000 0.476 88 N N 0.575 118.809 118.700 -0.776 0.000 2.120 88 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 88 N C 1.791 177.012 175.510 -0.480 0.000 1.024 88 N CA 1.757 54.251 53.050 -0.927 0.000 0.852 88 N CB -0.338 37.603 38.487 -0.911 0.000 1.003 88 N HN 0.488 nan 8.380 nan 0.000 0.424 89 E N -0.465 119.553 120.200 -0.303 0.000 2.086 89 E HA -0.195 4.155 4.350 -0.001 0.000 0.200 89 E C 1.867 178.372 176.600 -0.159 0.000 1.012 89 E CA 1.638 57.934 56.400 -0.173 0.000 0.812 89 E CB -0.150 29.485 29.700 -0.109 0.000 0.743 89 E HN 0.231 nan 8.360 nan 0.000 0.453 90 V N 0.401 120.205 119.914 -0.182 0.000 2.323 90 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 90 V C 2.048 178.031 176.094 -0.185 0.000 1.041 90 V CA 1.757 63.968 62.300 -0.149 0.000 1.025 90 V CB -0.713 31.052 31.823 -0.097 0.000 0.656 90 V HN 0.289 nan 8.190 nan 0.000 0.451 91 Y N 1.725 121.755 120.300 -0.449 0.000 2.096 91 Y HA -0.413 4.137 4.550 -0.001 0.000 0.278 91 Y C 2.398 178.194 175.900 -0.174 0.000 1.192 91 Y CA 2.260 60.119 58.100 -0.402 0.000 1.143 91 Y CB -0.451 37.532 38.460 -0.796 0.000 0.963 91 Y HN 0.182 nan 8.280 nan 0.000 0.505 92 A N -0.903 121.928 122.820 0.018 0.000 2.019 92 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 92 A C 2.168 179.777 177.584 0.042 0.000 1.164 92 A CA 2.062 54.156 52.037 0.096 0.000 0.644 92 A CB -1.382 17.613 19.000 -0.009 0.000 0.805 92 A HN 0.645 nan 8.150 nan 0.000 0.449 93 T N -3.452 111.039 114.554 -0.105 0.000 3.118 93 T HA 0.345 4.694 4.350 -0.001 0.000 0.260 93 T C 1.565 176.084 174.700 -0.303 0.000 1.139 93 T CA 1.081 63.094 62.100 -0.144 0.000 1.085 93 T CB -0.094 68.693 68.868 -0.135 0.000 0.934 93 T HN 0.447 nan 8.240 nan 0.000 0.518 94 A N 0.495 122.968 122.820 -0.578 0.000 2.021 94 A HA 0.442 4.762 4.320 -0.001 0.000 0.216 94 A C 0.400 177.306 177.584 -1.130 0.000 1.163 94 A CA -0.032 51.297 52.037 -1.180 0.000 0.676 94 A CB -0.350 17.359 19.000 -2.152 0.000 0.818 94 A HN 0.531 nan 8.150 nan 0.000 0.453 95 F N -0.064 119.699 119.950 -0.312 0.000 2.425 95 F HA 0.440 4.966 4.527 -0.001 0.000 0.331 95 F C 1.205 176.941 175.800 -0.106 0.000 1.085 95 F CA -0.834 57.077 58.000 -0.148 0.000 1.028 95 F CB 1.414 40.417 39.000 0.005 0.000 1.177 95 F HN -0.053 nan 8.300 nan 0.000 0.487 96 K N 0.780 121.176 120.400 -0.007 0.000 2.312 96 K HA 0.087 4.406 4.320 -0.001 0.000 0.230 96 K C 1.767 178.244 176.600 -0.204 0.000 1.048 96 K CA 1.003 57.257 56.287 -0.056 0.000 0.938 96 K CB -0.510 31.962 32.500 -0.047 0.000 1.139 96 K HN 0.616 nan 8.250 nan 0.000 0.461 97 S N 1.063 116.623 115.700 -0.234 0.000 2.371 97 S HA -0.007 4.462 4.470 -0.001 0.000 0.219 97 S C 0.350 174.603 174.600 -0.579 0.000 1.040 97 S CA 0.515 58.530 58.200 -0.308 0.000 0.958 97 S CB -0.319 62.783 63.200 -0.164 0.000 0.860 97 S HN 0.130 nan 8.310 nan 0.000 0.487 98 D N 1.439 121.566 120.400 -0.455 0.000 2.274 98 D HA 0.555 5.195 4.640 -0.001 0.000 0.239 98 D C -1.224 174.756 176.300 -0.532 0.000 1.104 98 D CA -0.268 53.492 54.000 -0.400 0.000 0.840 98 D CB 0.549 41.233 40.800 -0.194 0.000 1.100 98 D HN 0.125 nan 8.370 nan 0.000 0.477 99 F N 3.409 123.280 119.950 -0.131 0.000 2.397 99 F HA 0.432 4.958 4.527 -0.001 0.000 0.331 99 F C -1.504 174.139 175.800 -0.261 0.000 1.090 99 F CA -2.268 55.539 58.000 -0.321 0.000 1.065 99 F CB 0.491 39.341 39.000 -0.249 0.000 1.184 99 F HN 0.178 nan 8.300 nan 0.000 0.499 100 P HA 0.423 nan 4.420 nan 0.000 0.281 100 P C -1.153 176.145 177.300 -0.003 0.000 1.264 100 P CA -0.600 62.475 63.100 -0.042 0.000 0.824 100 P CB 1.052 32.752 31.700 0.000 0.000 1.092 101 A N 1.839 124.665 122.820 0.010 0.000 2.483 101 A HA 0.315 4.634 4.320 -0.001 0.000 0.238 101 A C 0.438 178.029 177.584 0.012 0.000 1.070 101 A CA 0.147 52.188 52.037 0.007 0.000 0.770 101 A CB -0.232 18.773 19.000 0.008 0.000 1.008 101 A HN 0.633 nan 8.150 nan 0.000 0.497 102 R N 0.792 121.286 120.500 -0.009 0.000 2.725 102 R HA 0.615 4.954 4.340 -0.001 0.000 0.277 102 R C -1.308 174.973 176.300 -0.031 0.000 0.987 102 R CA -0.317 55.771 56.100 -0.020 0.000 0.901 102 R CB 1.972 32.232 30.300 -0.067 0.000 1.207 102 R HN 0.728 nan 8.270 nan 0.000 0.463 103 S N 0.639 116.310 115.700 -0.047 0.000 2.536 103 S HA 0.785 5.255 4.470 -0.001 0.000 0.287 103 S C -1.622 172.921 174.600 -0.094 0.000 1.101 103 S CA -0.629 57.533 58.200 -0.062 0.000 0.950 103 S CB 1.962 65.124 63.200 -0.063 0.000 1.056 103 S HN 0.674 nan 8.310 nan 0.000 0.481 104 A N 2.157 124.940 122.820 -0.063 0.000 2.375 104 A HA 0.782 5.102 4.320 -0.001 0.000 0.295 104 A C -0.677 176.874 177.584 -0.054 0.000 1.066 104 A CA -0.748 51.246 52.037 -0.072 0.000 0.722 104 A CB 0.790 19.827 19.000 0.062 0.000 1.206 104 A HN 1.171 nan 8.150 nan 0.000 0.435 105 V N -0.063 119.824 119.914 -0.044 0.000 2.876 105 V HA 0.691 4.811 4.120 -0.001 0.000 0.312 105 V C -0.311 175.812 176.094 0.048 0.000 1.085 105 V CA -0.810 61.499 62.300 0.014 0.000 0.945 105 V CB 1.743 33.601 31.823 0.060 0.000 1.017 105 V HN 0.927 nan 8.190 nan 0.000 0.428 106 E N 2.124 122.341 120.200 0.029 0.000 2.257 106 E HA 0.491 4.841 4.350 -0.001 0.000 0.278 106 E C -0.196 176.434 176.600 0.050 0.000 1.049 106 E CA -0.463 55.957 56.400 0.033 0.000 0.876 106 E CB 1.497 31.205 29.700 0.012 0.000 1.035 106 E HN 0.928 nan 8.360 nan 0.000 0.419 107 V N 1.471 121.419 119.914 0.056 0.000 3.096 107 V HA 0.541 4.660 4.120 -0.001 0.000 0.319 107 V C 1.110 177.202 176.094 -0.004 0.000 1.082 107 V CA 0.053 62.364 62.300 0.019 0.000 1.022 107 V CB 1.219 33.027 31.823 -0.024 0.000 1.103 107 V HN 0.797 nan 8.190 nan 0.000 0.455 108 A N 0.881 123.689 122.820 -0.020 0.000 1.898 108 A HA 0.171 4.491 4.320 -0.001 0.000 0.216 108 A C 1.322 178.894 177.584 -0.020 0.000 1.181 108 A CA 1.327 53.352 52.037 -0.019 0.000 0.620 108 A CB -0.201 18.785 19.000 -0.023 0.000 0.819 108 A HN 0.865 nan 8.150 nan 0.000 0.442 109 R N -2.234 118.246 120.500 -0.034 0.000 2.663 109 R HA 0.644 4.983 4.340 -0.001 0.000 0.267 109 R C -2.013 174.259 176.300 -0.047 0.000 1.038 109 R CA -0.598 55.484 56.100 -0.031 0.000 0.886 109 R CB 1.130 31.412 30.300 -0.029 0.000 1.249 109 R HN 0.283 nan 8.270 nan 0.000 0.463 110 L N 1.766 122.970 121.223 -0.032 0.000 2.309 110 L HA 0.627 4.967 4.340 -0.001 0.000 0.261 110 L C -2.186 174.668 176.870 -0.028 0.000 1.021 110 L CA -2.339 52.478 54.840 -0.037 0.000 0.823 110 L CB 2.139 44.194 42.059 -0.006 0.000 1.366 110 L HN 0.465 nan 8.230 nan 0.000 0.423 111 P HA -0.008 nan 4.420 nan 0.000 0.266 111 P C -0.528 176.770 177.300 -0.003 0.000 1.193 111 P CA 0.082 63.169 63.100 -0.022 0.000 0.770 111 P CB 0.205 31.892 31.700 -0.022 0.000 0.836 112 K N 1.465 121.864 120.400 -0.002 0.000 2.905 112 K HA -0.315 4.004 4.320 -0.001 0.000 0.256 112 K C 0.029 176.634 176.600 0.009 0.000 1.008 112 K CA 1.077 57.368 56.287 0.007 0.000 0.752 112 K CB -1.504 31.005 32.500 0.015 0.000 1.216 112 K HN 0.595 nan 8.250 nan 0.000 0.479 113 D N -1.765 118.638 120.400 0.004 0.000 3.059 113 D HA -0.169 4.470 4.640 -0.001 0.000 0.220 113 D C 0.549 176.858 176.300 0.015 0.000 1.169 113 D CA 1.399 55.403 54.000 0.006 0.000 0.902 113 D CB -1.636 39.168 40.800 0.006 0.000 1.116 113 D HN 0.416 nan 8.370 nan 0.000 0.417 114 V N -1.666 118.261 119.914 0.021 0.000 3.432 114 V HA 0.070 4.190 4.120 -0.001 0.000 0.304 114 V C 1.486 177.599 176.094 0.032 0.000 1.107 114 V CA 0.237 62.556 62.300 0.031 0.000 1.153 114 V CB 0.919 32.768 31.823 0.042 0.000 1.072 114 V HN -0.020 nan 8.190 nan 0.000 0.485 115 K N 0.674 121.097 120.400 0.039 0.000 2.379 115 K HA 0.430 4.749 4.320 -0.001 0.000 0.194 115 K C -0.252 176.367 176.600 0.032 0.000 1.031 115 K CA 0.370 56.678 56.287 0.034 0.000 1.037 115 K CB 0.419 32.942 32.500 0.039 0.000 0.824 115 K HN 0.661 nan 8.250 nan 0.000 0.516 116 I N 0.571 121.173 120.570 0.053 0.000 2.649 116 I HA 0.156 4.325 4.170 -0.001 0.000 0.289 116 I C -1.983 174.200 176.117 0.111 0.000 1.222 116 I CA -0.584 60.753 61.300 0.062 0.000 1.046 116 I CB 2.071 40.120 38.000 0.080 0.000 1.272 116 I HN -0.099 nan 8.210 nan 0.000 0.425 117 E N 7.386 127.681 120.200 0.159 0.000 2.248 117 E HA 0.686 5.036 4.350 -0.001 0.000 0.267 117 E C -1.690 175.058 176.600 0.246 0.000 0.877 117 E CA -0.651 55.884 56.400 0.225 0.000 0.759 117 E CB 1.768 31.628 29.700 0.266 0.000 1.182 117 E HN 0.616 nan 8.360 nan 0.000 0.418 118 I N 3.751 124.454 120.570 0.220 0.000 2.498 118 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 118 I C -0.492 175.742 176.117 0.195 0.000 1.032 118 I CA -0.627 60.785 61.300 0.187 0.000 1.073 118 I CB 1.949 40.106 38.000 0.261 0.000 1.251 118 I HN 0.523 nan 8.210 nan 0.000 0.426 119 E N 6.186 126.479 120.200 0.154 0.000 2.221 119 E HA 0.760 5.110 4.350 -0.001 0.000 0.268 119 E C -1.156 175.532 176.600 0.147 0.000 0.933 119 E CA -0.885 55.619 56.400 0.173 0.000 0.809 119 E CB 2.735 32.563 29.700 0.214 0.000 1.190 119 E HN 0.343 nan 8.360 nan 0.000 0.406 120 V N -0.725 119.271 119.914 0.138 0.000 2.925 120 V HA 0.656 4.776 4.120 -0.001 0.000 0.311 120 V C -0.865 175.242 176.094 0.022 0.000 1.104 120 V CA -0.987 61.377 62.300 0.106 0.000 0.954 120 V CB 1.350 33.251 31.823 0.129 0.000 1.022 120 V HN 0.759 nan 8.190 nan 0.000 0.427 121 I N 3.471 124.008 120.570 -0.056 0.000 2.433 121 I HA 0.886 5.056 4.170 -0.001 0.000 0.292 121 I C 0.310 176.342 176.117 -0.142 0.000 1.001 121 I CA -0.509 60.641 61.300 -0.251 0.000 1.119 121 I CB 1.811 39.559 38.000 -0.420 0.000 1.289 121 I HN 1.059 nan 8.210 nan 0.000 0.438 122 A N 4.935 127.664 122.820 -0.151 0.000 2.435 122 A HA 0.592 4.912 4.320 -0.001 0.000 0.304 122 A C -0.887 176.669 177.584 -0.047 0.000 1.064 122 A CA -0.608 51.399 52.037 -0.050 0.000 0.727 122 A CB 1.523 20.512 19.000 -0.018 0.000 1.284 122 A HN 0.701 nan 8.150 nan 0.000 0.415 123 E N 1.322 121.536 120.200 0.023 0.000 2.283 123 E HA 0.399 4.748 4.350 -0.001 0.000 0.278 123 E C -0.875 175.737 176.600 0.021 0.000 1.027 123 E CA -0.427 55.998 56.400 0.040 0.000 0.843 123 E CB 0.600 30.364 29.700 0.107 0.000 1.062 123 E HN 0.598 nan 8.360 nan 0.000 0.401 124 L N 6.208 127.425 121.223 -0.009 0.000 2.565 124 L HA 0.113 4.453 4.340 -0.001 0.000 0.275 124 L C 0.847 177.662 176.870 -0.092 0.000 1.137 124 L CA -0.057 54.755 54.840 -0.048 0.000 0.915 124 L CB -0.251 41.790 42.059 -0.030 0.000 1.232 124 L HN 0.610 nan 8.230 nan 0.000 0.473 125 I N 0.000 120.436 120.570 -0.223 0.000 2.984 125 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 125 I CA 0.000 61.094 61.300 -0.343 0.000 1.566 125 I CB 0.000 37.773 38.000 -0.379 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494