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 3cme_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N 1.396 121.558 120.200 -0.064 0.000 2.413 2 E HA 0.384 4.734 4.350 0.000 0.000 0.263 2 E C -0.136 176.436 176.600 -0.047 0.000 1.015 2 E CA -0.023 56.341 56.400 -0.061 0.000 0.916 2 E CB 1.049 30.695 29.700 -0.091 0.000 0.947 2 E HN 0.629 nan 8.360 nan 0.000 0.440 3 A N 5.430 128.233 122.820 -0.027 0.000 2.548 3 A HA -0.051 4.269 4.320 0.000 0.000 0.247 3 A C 1.236 178.812 177.584 -0.014 0.000 1.067 3 A CA 0.013 52.043 52.037 -0.012 0.000 0.757 3 A CB 0.159 19.155 19.000 -0.006 0.000 0.996 3 A HN 0.918 nan 8.150 nan 0.000 0.504 4 L N 2.623 123.846 121.223 -0.001 0.000 2.043 4 L HA -0.148 4.192 4.340 0.000 0.000 0.212 4 L C 2.080 178.958 176.870 0.014 0.000 1.075 4 L CA 2.131 56.977 54.840 0.009 0.000 0.752 4 L CB -0.298 41.780 42.059 0.031 0.000 0.891 4 L HN 1.225 nan 8.230 nan 0.000 0.432 5 G N -1.425 107.384 108.800 0.015 0.000 2.176 5 G HA2 -0.141 3.819 3.960 0.000 0.000 0.232 5 G HA3 -0.141 3.819 3.960 0.000 0.000 0.232 5 G C 0.097 175.012 174.900 0.024 0.000 0.986 5 G CA 0.102 45.212 45.100 0.016 0.000 0.643 5 G HN 0.782 nan 8.290 nan 0.000 0.522 6 A N -0.604 122.235 122.820 0.030 0.000 2.594 6 A HA 0.669 4.989 4.320 0.000 0.000 0.295 6 A C -1.315 176.291 177.584 0.037 0.000 1.071 6 A CA -0.346 51.712 52.037 0.036 0.000 0.685 6 A CB 1.377 20.406 19.000 0.049 0.000 1.285 6 A HN 0.100 nan 8.150 nan 0.000 0.405 7 D N 0.744 121.166 120.400 0.035 0.000 2.210 7 D HA 0.513 5.153 4.640 0.000 0.000 0.249 7 D C -0.600 175.725 176.300 0.041 0.000 1.078 7 D CA 0.355 54.376 54.000 0.035 0.000 0.875 7 D CB 1.855 42.672 40.800 0.029 0.000 1.175 7 D HN 0.225 nan 8.370 nan 0.000 0.440 8 V N 1.720 121.659 119.914 0.042 0.000 2.815 8 V HA 0.385 4.505 4.120 0.000 0.000 0.314 8 V C 0.302 176.419 176.094 0.039 0.000 1.064 8 V CA -0.629 61.697 62.300 0.045 0.000 0.952 8 V CB 2.286 34.137 31.823 0.047 0.000 1.020 8 V HN 0.507 nan 8.190 nan 0.000 0.439 9 T N 2.837 117.413 114.554 0.036 0.000 3.155 9 T HA 0.273 4.623 4.350 0.000 0.000 0.384 9 T C -0.300 174.414 174.700 0.023 0.000 1.351 9 T CA -0.419 61.699 62.100 0.029 0.000 1.198 9 T CB 0.420 69.305 68.868 0.028 0.000 1.106 9 T HN 0.681 nan 8.240 nan 0.000 0.564 10 Q N 1.312 121.121 119.800 0.016 0.000 2.859 10 Q HA 0.109 4.449 4.340 0.000 0.000 0.364 10 Q C 1.383 177.382 176.000 -0.001 0.000 1.067 10 Q CA 0.681 56.482 55.803 -0.002 0.000 1.162 10 Q CB 0.092 28.815 28.738 -0.025 0.000 1.023 10 Q HN 0.791 nan 8.270 nan 0.000 0.415 11 G N 2.617 111.416 108.800 -0.003 0.000 3.159 11 G HA2 0.297 4.257 3.960 0.000 0.000 0.232 11 G HA3 0.297 4.257 3.960 0.000 0.000 0.232 11 G C -0.109 174.787 174.900 -0.006 0.000 1.116 11 G CA -0.153 44.949 45.100 0.003 0.000 0.767 11 G HN 0.397 nan 8.290 nan 0.000 0.547 12 L N -0.105 121.105 121.223 -0.022 0.000 2.319 12 L HA 0.668 5.008 4.340 0.000 0.000 0.267 12 L C -0.349 176.499 176.870 -0.037 0.000 1.011 12 L CA -0.937 53.886 54.840 -0.028 0.000 0.818 12 L CB 2.214 44.249 42.059 -0.040 0.000 1.316 12 L HN -0.023 nan 8.230 nan 0.000 0.432 13 E N 0.105 120.289 120.200 -0.027 0.000 2.393 13 E HA 0.317 4.667 4.350 0.000 0.000 0.265 13 E C -1.326 175.250 176.600 -0.041 0.000 0.941 13 E CA -1.115 55.272 56.400 -0.021 0.000 0.801 13 E CB 2.664 32.386 29.700 0.036 0.000 1.313 13 E HN 0.330 nan 8.360 nan 0.000 0.435 14 K N 0.022 120.394 120.400 -0.046 0.000 2.412 14 K HA 0.158 4.478 4.320 0.000 0.000 0.281 14 K C 0.603 177.168 176.600 -0.059 0.000 1.027 14 K CA 1.251 57.505 56.287 -0.054 0.000 0.989 14 K CB 0.075 32.543 32.500 -0.053 0.000 0.935 14 K HN 0.735 nan 8.250 nan 0.000 0.475 15 G N 2.143 110.914 108.800 -0.048 0.000 2.195 15 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 15 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 15 G C -0.004 174.875 174.900 -0.034 0.000 0.984 15 G CA 0.188 45.261 45.100 -0.045 0.000 0.633 15 G HN 0.622 nan 8.290 nan 0.000 0.525 16 S N 0.284 115.965 115.700 -0.031 0.000 2.560 16 S HA 0.517 4.987 4.470 0.000 0.000 0.284 16 S C 0.528 175.113 174.600 -0.025 0.000 1.327 16 S CA 0.038 58.224 58.200 -0.024 0.000 1.055 16 S CB 0.838 64.024 63.200 -0.024 0.000 0.868 16 S HN 0.419 nan 8.310 nan 0.000 0.506 17 L N 4.608 125.819 121.223 -0.021 0.000 2.282 17 L HA 0.638 4.978 4.340 0.000 0.000 0.288 17 L C 0.078 176.935 176.870 -0.022 0.000 1.033 17 L CA -0.414 54.414 54.840 -0.021 0.000 0.807 17 L CB 0.688 42.737 42.059 -0.016 0.000 1.209 17 L HN 0.634 nan 8.230 nan 0.000 0.423 18 I N -1.393 119.161 120.570 -0.027 0.000 3.343 18 I HA 0.585 4.755 4.170 0.000 0.000 0.315 18 I C -0.384 175.714 176.117 -0.031 0.000 1.153 18 I CA -0.743 60.539 61.300 -0.030 0.000 0.952 18 I CB 2.324 40.299 38.000 -0.041 0.000 1.287 18 I HN 0.216 nan 8.210 nan 0.000 0.472 19 T N 1.412 115.946 114.554 -0.034 0.000 2.889 19 T HA 0.199 4.549 4.350 0.000 0.000 0.291 19 T C -0.550 174.124 174.700 -0.044 0.000 0.995 19 T CA -0.168 61.912 62.100 -0.033 0.000 1.092 19 T CB 0.776 69.628 68.868 -0.027 0.000 0.954 19 T HN 0.650 nan 8.240 nan 0.000 0.506 20 C N 4.694 123.970 119.300 -0.039 0.000 2.125 20 C HA 0.655 5.115 4.460 0.000 0.000 0.355 20 C C 1.174 176.139 174.990 -0.041 0.000 1.047 20 C CA -1.027 57.963 59.018 -0.046 0.000 1.501 20 C CB -2.300 25.416 27.740 -0.040 0.000 1.783 20 C HN 0.931 nan 8.230 nan 0.000 0.455 21 A N 5.057 127.849 122.820 -0.048 0.000 3.052 21 A HA 0.464 4.784 4.320 0.000 0.000 0.266 21 A C 0.086 177.647 177.584 -0.038 0.000 1.855 21 A CA 0.231 52.244 52.037 -0.040 0.000 1.473 21 A CB -0.589 18.384 19.000 -0.046 0.000 1.038 21 A HN 0.986 nan 8.150 nan 0.000 0.619 22 D N -1.470 118.910 120.400 -0.033 0.000 2.692 22 D HA 0.146 4.786 4.640 0.000 0.000 0.290 22 D C -0.339 175.947 176.300 -0.023 0.000 1.281 22 D CA -0.574 53.408 54.000 -0.030 0.000 0.804 22 D CB 0.028 40.805 40.800 -0.038 0.000 1.331 22 D HN 0.035 nan 8.370 nan 0.000 0.432 23 N N -1.194 117.494 118.700 -0.020 0.000 2.320 23 N HA 0.026 4.766 4.740 0.000 0.000 0.237 23 N C 0.793 176.293 175.510 -0.017 0.000 1.129 23 N CA 0.261 53.301 53.050 -0.016 0.000 0.854 23 N CB -0.367 38.112 38.487 -0.012 0.000 1.083 23 N HN 0.523 nan 8.380 nan 0.000 0.504 24 T N -4.145 110.396 114.554 -0.022 0.000 2.929 24 T HA 0.113 4.463 4.350 0.000 0.000 0.271 24 T C 1.570 176.259 174.700 -0.019 0.000 1.085 24 T CA 1.236 63.322 62.100 -0.022 0.000 1.125 24 T CB -0.416 68.435 68.868 -0.028 0.000 0.874 24 T HN 0.455 nan 8.240 nan 0.000 0.494 25 G N 0.895 109.684 108.800 -0.018 0.000 2.218 25 G HA2 0.047 4.007 3.960 0.000 0.000 0.216 25 G HA3 0.047 4.007 3.960 0.000 0.000 0.216 25 G C 0.230 175.120 174.900 -0.017 0.000 0.994 25 G CA -0.190 44.900 45.100 -0.015 0.000 0.637 25 G HN 1.167 nan 8.290 nan 0.000 0.505 26 A N 0.288 123.096 122.820 -0.020 0.000 2.320 26 A HA 0.809 5.129 4.320 0.000 0.000 0.287 26 A C 1.114 178.685 177.584 -0.022 0.000 1.181 26 A CA 0.506 52.530 52.037 -0.022 0.000 0.831 26 A CB 0.492 19.476 19.000 -0.027 0.000 1.102 26 A HN 0.410 nan 8.150 nan 0.000 0.513 27 R N 1.072 121.561 120.500 -0.020 0.000 2.072 27 R HA 0.125 4.465 4.340 0.000 0.000 0.214 27 R C 0.476 176.763 176.300 -0.021 0.000 1.168 27 R CA 0.633 56.721 56.100 -0.019 0.000 1.020 27 R CB 0.128 30.419 30.300 -0.015 0.000 0.914 27 R HN 0.842 nan 8.270 nan 0.000 0.449 28 E N 1.270 121.458 120.200 -0.021 0.000 2.166 28 E HA 0.336 4.686 4.350 0.000 0.000 0.275 28 E C -1.192 175.392 176.600 -0.026 0.000 0.941 28 E CA -0.341 56.046 56.400 -0.022 0.000 0.784 28 E CB 1.065 30.754 29.700 -0.018 0.000 1.115 28 E HN 0.038 nan 8.360 nan 0.000 0.399 29 L N 4.086 125.291 121.223 -0.030 0.000 2.346 29 L HA 0.506 4.846 4.340 0.000 0.000 0.274 29 L C -0.192 176.659 176.870 -0.032 0.000 1.007 29 L CA -0.900 53.920 54.840 -0.034 0.000 0.818 29 L CB 1.763 43.796 42.059 -0.043 0.000 1.284 29 L HN 0.454 nan 8.230 nan 0.000 0.424 30 K N 2.608 122.990 120.400 -0.030 0.000 2.358 30 K HA 0.459 4.779 4.320 0.000 0.000 0.260 30 K C -1.043 175.538 176.600 -0.032 0.000 0.956 30 K CA -0.612 55.657 56.287 -0.029 0.000 0.834 30 K CB 1.920 34.405 32.500 -0.025 0.000 1.102 30 K HN 0.371 nan 8.250 nan 0.000 0.431 31 V N 6.555 126.448 119.914 -0.035 0.000 2.585 31 V HA 0.035 4.155 4.120 0.000 0.000 0.296 31 V C 1.299 177.374 176.094 -0.032 0.000 1.035 31 V CA 0.378 62.655 62.300 -0.037 0.000 1.084 31 V CB 0.644 32.441 31.823 -0.044 0.000 0.953 31 V HN 0.824 nan 8.190 nan 0.000 0.483 32 I N 1.722 122.277 120.570 -0.025 0.000 3.673 32 I HA 0.163 4.333 4.170 0.000 0.000 0.281 32 I C 0.793 176.906 176.117 -0.007 0.000 1.182 32 I CA 0.594 61.884 61.300 -0.017 0.000 1.391 32 I CB 0.752 38.746 38.000 -0.010 0.000 1.383 32 I HN 0.616 nan 8.210 nan 0.000 0.456 33 S N -0.175 115.525 115.700 -0.000 0.000 2.607 33 S HA 0.567 5.037 4.470 0.000 0.000 0.273 33 S C -0.833 173.779 174.600 0.020 0.000 1.148 33 S CA -0.475 57.737 58.200 0.019 0.000 0.833 33 S CB 3.116 66.345 63.200 0.047 0.000 1.130 33 S HN -0.155 nan 8.310 nan 0.000 0.470 34 V N 2.536 122.473 119.914 0.038 0.000 2.349 34 V HA 0.319 4.439 4.120 0.000 0.000 0.284 34 V C -0.296 175.890 176.094 0.155 0.000 1.014 34 V CA -0.677 61.653 62.300 0.051 0.000 0.826 34 V CB 0.686 32.462 31.823 -0.077 0.000 1.009 34 V HN 0.962 nan 8.190 nan 0.000 0.431 35 H N 3.877 122.986 119.070 0.065 0.000 3.173 35 H HA 0.261 4.817 4.556 0.000 0.000 0.311 35 H C 1.416 176.811 175.328 0.112 0.000 0.972 35 H CA 1.963 58.060 56.048 0.081 0.000 1.384 35 H CB 0.539 30.344 29.762 0.072 0.000 1.349 35 H HN 1.082 nan 8.280 nan 0.000 0.582 36 G N 3.314 111.912 108.800 -0.338 0.000 2.180 36 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 36 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 36 G C -0.067 174.832 174.900 -0.002 0.000 0.989 36 G CA 0.701 45.676 45.100 -0.208 0.000 0.692 36 G HN 0.803 nan 8.290 nan 0.000 0.526 37 Y N 0.744 121.010 120.300 -0.056 0.000 2.352 37 Y HA 0.661 5.211 4.550 0.000 0.000 0.326 37 Y C 0.068 175.958 175.900 -0.018 0.000 1.166 37 Y CA -0.537 57.552 58.100 -0.018 0.000 1.182 37 Y CB 2.069 40.534 38.460 0.008 0.000 1.216 37 Y HN 0.266 nan 8.280 nan 0.000 0.474 38 S N 3.927 119.063 115.700 -0.940 0.000 2.677 38 S HA 0.625 5.095 4.470 0.000 0.000 0.283 38 S C -0.084 173.905 174.600 -1.018 0.000 1.159 38 S CA -0.121 57.682 58.200 -0.661 0.000 1.001 38 S CB 0.471 63.479 63.200 -0.321 0.000 1.032 38 S HN 1.178 nan 8.310 nan 0.000 0.487 39 G N 1.791 110.249 108.800 -0.571 0.000 2.928 39 G HA2 0.603 4.563 3.960 0.000 0.000 0.163 39 G HA3 0.603 4.563 3.960 0.000 0.000 0.163 39 G C -0.099 174.742 174.900 -0.098 0.000 1.573 39 G CA -0.005 44.967 45.100 -0.214 0.000 1.084 39 G HN 0.818 nan 8.290 nan 0.000 0.569 40 T N -1.503 113.056 114.554 0.008 0.000 2.853 40 T HA 0.394 4.744 4.350 0.000 0.000 0.311 40 T C -0.877 173.840 174.700 0.029 0.000 1.307 40 T CA -0.663 61.438 62.100 0.002 0.000 1.019 40 T CB 1.451 70.319 68.868 0.001 0.000 1.264 40 T HN 0.563 nan 8.240 nan 0.000 0.497 41 K N 2.533 122.945 120.400 0.019 0.000 2.504 41 K HA -0.040 4.280 4.320 0.000 0.000 0.278 41 K C 0.269 176.892 176.600 0.038 0.000 1.025 41 K CA 0.806 57.110 56.287 0.028 0.000 1.093 41 K CB -0.043 32.467 32.500 0.017 0.000 0.873 41 K HN 0.679 nan 8.250 nan 0.000 0.483 42 N N 0.966 119.701 118.700 0.059 0.000 2.936 42 N HA -0.216 4.524 4.740 0.000 0.000 0.236 42 N C -0.488 175.076 175.510 0.089 0.000 0.930 42 N CA 1.095 54.190 53.050 0.075 0.000 0.966 42 N CB -0.932 37.579 38.487 0.039 0.000 1.090 42 N HN 0.736 nan 8.380 nan 0.000 0.592 43 R N 1.384 121.942 120.500 0.097 0.000 2.297 43 R HA 0.179 4.519 4.340 0.000 0.000 0.308 43 R C -0.656 175.790 176.300 0.243 0.000 1.029 43 R CA -0.364 55.790 56.100 0.091 0.000 0.929 43 R CB 0.425 30.778 30.300 0.089 0.000 1.046 43 R HN 0.022 nan 8.270 nan 0.000 0.461 44 H N 5.452 124.551 119.070 0.048 0.000 3.015 44 H HA 0.128 4.684 4.556 0.000 0.000 0.268 44 H C -1.889 173.445 175.328 0.009 0.000 1.113 44 H CA -2.400 53.664 56.048 0.027 0.000 1.479 44 H CB 0.130 29.893 29.762 0.003 0.000 1.493 44 H HN 0.427 nan 8.280 nan 0.000 0.486 45 P HA -0.099 nan 4.420 nan 0.000 0.257 45 P C -0.039 177.089 177.300 -0.287 0.000 1.162 45 P CA 0.382 63.428 63.100 -0.090 0.000 0.762 45 P CB 0.448 32.156 31.700 0.013 0.000 0.753 46 K N 2.412 122.516 120.400 -0.493 0.000 2.110 46 K HA 0.816 5.136 4.320 0.000 0.000 0.263 46 K C -0.620 175.775 176.600 -0.341 0.000 0.975 46 K CA -1.099 55.008 56.287 -0.299 0.000 0.895 46 K CB 1.716 34.128 32.500 -0.147 0.000 1.060 46 K HN 0.372 nan 8.250 nan 0.000 0.448 47 A N 1.246 123.962 122.820 -0.173 0.000 2.539 47 A HA 0.859 5.179 4.320 0.000 0.000 0.296 47 A C -0.767 176.780 177.584 -0.061 0.000 1.073 47 A CA -0.379 51.587 52.037 -0.118 0.000 0.700 47 A CB 2.073 21.011 19.000 -0.103 0.000 1.296 47 A HN 0.939 nan 8.150 nan 0.000 0.405 48 G N -0.670 108.109 108.800 -0.036 0.000 2.608 48 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 48 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 48 G C -1.016 173.878 174.900 -0.010 0.000 1.425 48 G CA -0.736 44.352 45.100 -0.020 0.000 0.787 48 G HN 1.546 nan 8.290 nan 0.000 0.484 49 L N 0.926 122.139 121.223 -0.017 0.000 2.822 49 L HA 0.250 4.590 4.340 0.000 0.000 0.288 49 L C 1.547 178.435 176.870 0.031 0.000 1.182 49 L CA 2.877 57.704 54.840 -0.021 0.000 0.936 49 L CB 0.029 42.080 42.059 -0.013 0.000 1.269 49 L HN 2.140 nan 8.230 nan 0.000 0.476 50 G N 1.969 110.802 108.800 0.054 0.000 2.176 50 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 50 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 50 G C -0.084 174.945 174.900 0.214 0.000 0.986 50 G CA 0.034 45.234 45.100 0.166 0.000 0.643 50 G HN 0.643 nan 8.290 nan 0.000 0.522 51 D N 0.250 120.713 120.400 0.105 0.000 2.181 51 D HA 0.484 5.124 4.640 0.000 0.000 0.248 51 D C 0.139 176.462 176.300 0.038 0.000 1.020 51 D CA -0.284 53.782 54.000 0.111 0.000 0.891 51 D CB 1.552 42.386 40.800 0.057 0.000 1.187 51 D HN 0.283 nan 8.370 nan 0.000 0.443 52 K N 2.409 122.862 120.400 0.088 0.000 2.253 52 K HA 0.424 4.744 4.320 0.000 0.000 0.277 52 K C -0.369 176.238 176.600 0.012 0.000 1.053 52 K CA -0.462 55.805 56.287 -0.033 0.000 0.892 52 K CB 0.319 32.808 32.500 -0.018 0.000 1.102 52 K HN 0.493 nan 8.250 nan 0.000 0.469 53 I N 0.276 120.821 120.570 -0.042 0.000 2.740 53 I HA 0.443 4.613 4.170 0.000 0.000 0.303 53 I C -0.634 175.467 176.117 -0.026 0.000 1.044 53 I CA -0.869 60.422 61.300 -0.015 0.000 1.064 53 I CB 2.268 40.245 38.000 -0.038 0.000 1.249 53 I HN 0.302 nan 8.210 nan 0.000 0.433 54 T N 4.162 118.715 114.554 -0.002 0.000 2.771 54 T HA 0.568 4.918 4.350 0.000 0.000 0.291 54 T C -0.034 174.654 174.700 -0.019 0.000 0.954 54 T CA -0.369 61.726 62.100 -0.007 0.000 1.045 54 T CB 1.381 70.259 68.868 0.016 0.000 0.917 54 T HN 0.420 nan 8.240 nan 0.000 0.484 55 V N 2.575 122.472 119.914 -0.029 0.000 3.001 55 V HA 0.776 4.896 4.120 0.000 0.000 0.314 55 V C 0.012 176.090 176.094 -0.026 0.000 1.099 55 V CA -1.039 61.242 62.300 -0.031 0.000 0.989 55 V CB 2.350 34.147 31.823 -0.043 0.000 1.040 55 V HN 0.997 nan 8.190 nan 0.000 0.434 56 S N 1.260 116.946 115.700 -0.025 0.000 2.532 56 S HA 0.733 5.203 4.470 0.000 0.000 0.301 56 S C -0.869 173.717 174.600 -0.023 0.000 1.083 56 S CA -0.682 57.505 58.200 -0.021 0.000 1.025 56 S CB 1.764 64.953 63.200 -0.018 0.000 1.056 56 S HN 0.484 nan 8.310 nan 0.000 0.494 57 V N 3.871 123.772 119.914 -0.021 0.000 2.408 57 V HA 0.244 4.364 4.120 0.000 0.000 0.267 57 V C 1.008 177.091 176.094 -0.018 0.000 1.047 57 V CA -0.135 62.152 62.300 -0.021 0.000 0.937 57 V CB 0.401 32.212 31.823 -0.020 0.000 0.999 57 V HN 1.145 nan 8.190 nan 0.000 0.472 58 T N 3.698 118.241 114.554 -0.019 0.000 2.983 58 T HA 0.137 4.487 4.350 0.000 0.000 0.250 58 T C 0.617 175.309 174.700 -0.014 0.000 1.037 58 T CA 0.678 62.768 62.100 -0.016 0.000 1.142 58 T CB 0.162 69.020 68.868 -0.017 0.000 0.876 58 T HN 0.499 nan 8.240 nan 0.000 0.455 59 K N 0.438 120.828 120.400 -0.015 0.000 2.371 59 K HA 0.626 4.946 4.320 0.000 0.000 0.251 59 K C -0.246 176.345 176.600 -0.014 0.000 0.934 59 K CA -0.633 55.646 56.287 -0.013 0.000 0.798 59 K CB 2.433 34.925 32.500 -0.012 0.000 1.204 59 K HN 0.344 nan 8.250 nan 0.000 0.427 60 G N 0.224 109.017 108.800 -0.012 0.000 2.350 60 G HA2 -0.028 3.932 3.960 0.000 0.000 0.282 60 G HA3 -0.028 3.932 3.960 0.000 0.000 0.282 60 G C -0.712 174.181 174.900 -0.011 0.000 1.314 60 G CA -0.669 44.423 45.100 -0.012 0.000 0.915 60 G HN 0.603 nan 8.290 nan 0.000 0.499 61 T N -0.604 113.943 114.554 -0.011 0.000 2.906 61 T HA 0.395 4.745 4.350 0.000 0.000 0.320 61 T C -1.083 173.611 174.700 -0.009 0.000 1.088 61 T CA 0.246 62.340 62.100 -0.010 0.000 1.120 61 T CB 1.320 70.182 68.868 -0.010 0.000 1.000 61 T HN 0.221 nan 8.240 nan 0.000 0.550 62 P HA -0.079 nan 4.420 nan 0.000 0.216 62 P C 1.669 178.964 177.300 -0.008 0.000 1.150 62 P CA 0.881 63.977 63.100 -0.008 0.000 0.837 62 P CB 0.101 31.797 31.700 -0.006 0.000 0.786 63 E N -1.280 118.916 120.200 -0.008 0.000 2.106 63 E HA -0.103 4.247 4.350 0.000 0.000 0.192 63 E C 1.907 178.501 176.600 -0.010 0.000 0.984 63 E CA 1.149 57.544 56.400 -0.009 0.000 0.806 63 E CB -0.484 29.211 29.700 -0.008 0.000 0.750 63 E HN 0.252 nan 8.360 nan 0.000 0.458 64 M N 0.234 119.827 119.600 -0.011 0.000 2.160 64 M HA 0.001 4.481 4.480 0.000 0.000 0.264 64 M C 1.066 177.358 176.300 -0.014 0.000 1.073 64 M CA 0.510 55.802 55.300 -0.014 0.000 1.142 64 M CB -0.700 31.890 32.600 -0.016 0.000 1.358 64 M HN -0.090 nan 8.290 nan 0.000 0.422 65 R N 0.684 121.177 120.500 -0.013 0.000 2.655 65 R HA -0.167 4.173 4.340 0.000 0.000 0.266 65 R C 0.745 177.038 176.300 -0.012 0.000 0.981 65 R CA 0.768 56.860 56.100 -0.013 0.000 1.098 65 R CB 0.199 30.493 30.300 -0.011 0.000 0.928 65 R HN 0.328 nan 8.270 nan 0.000 0.425 66 R N -0.429 120.064 120.500 -0.012 0.000 3.995 66 R HA -0.298 4.042 4.340 0.000 0.000 0.445 66 R C -0.273 176.020 176.300 -0.012 0.000 0.997 66 R CA 1.620 57.713 56.100 -0.012 0.000 1.513 66 R CB -0.976 29.319 30.300 -0.010 0.000 2.145 66 R HN 0.697 nan 8.270 nan 0.000 0.533 67 Q N 1.072 120.865 119.800 -0.013 0.000 2.364 67 Q HA 0.211 4.551 4.340 0.000 0.000 0.267 67 Q C -0.332 175.659 176.000 -0.015 0.000 0.999 67 Q CA 0.233 56.028 55.803 -0.013 0.000 0.886 67 Q CB 1.173 29.903 28.738 -0.015 0.000 1.243 67 Q HN -0.037 nan 8.270 nan 0.000 0.415 68 V N 5.791 125.697 119.914 -0.013 0.000 2.311 68 V HA 0.341 4.461 4.120 0.000 0.000 0.275 68 V C -0.033 176.051 176.094 -0.016 0.000 1.022 68 V CA -0.206 62.086 62.300 -0.014 0.000 0.830 68 V CB 0.171 31.989 31.823 -0.009 0.000 1.012 68 V HN 0.552 nan 8.190 nan 0.000 0.452 69 L N 3.101 124.311 121.223 -0.023 0.000 2.256 69 L HA 0.714 5.054 4.340 0.000 0.000 0.261 69 L C 0.042 176.889 176.870 -0.038 0.000 1.022 69 L CA -1.018 53.805 54.840 -0.029 0.000 0.828 69 L CB 1.892 43.930 42.059 -0.034 0.000 1.374 69 L HN 0.406 nan 8.230 nan 0.000 0.436 70 E N -0.019 120.152 120.200 -0.049 0.000 2.250 70 E HA 0.756 5.106 4.350 0.000 0.000 0.265 70 E C -0.800 175.745 176.600 -0.093 0.000 1.033 70 E CA -0.624 55.735 56.400 -0.068 0.000 0.888 70 E CB 2.115 31.768 29.700 -0.078 0.000 1.151 70 E HN 0.647 nan 8.360 nan 0.000 0.412 71 A N 0.799 123.547 122.820 -0.121 0.000 2.557 71 A HA 0.627 4.947 4.320 0.000 0.000 0.292 71 A C -1.573 175.871 177.584 -0.235 0.000 1.139 71 A CA -0.589 51.353 52.037 -0.159 0.000 0.665 71 A CB 1.424 20.352 19.000 -0.121 0.000 1.285 71 A HN 0.288 nan 8.150 nan 0.000 0.433 72 V N 0.339 120.080 119.914 -0.289 0.000 2.656 72 V HA 0.456 4.576 4.120 0.000 0.000 0.307 72 V C -0.514 175.428 176.094 -0.254 0.000 1.051 72 V CA -0.617 61.440 62.300 -0.404 0.000 0.893 72 V CB 1.870 33.245 31.823 -0.747 0.000 0.999 72 V HN 0.742 nan 8.190 nan 0.000 0.426 73 V N 5.701 125.503 119.914 -0.188 0.000 2.405 73 V HA 0.130 4.250 4.120 0.000 0.000 0.264 73 V C 0.878 176.884 176.094 -0.148 0.000 1.048 73 V CA 0.231 62.448 62.300 -0.139 0.000 0.966 73 V CB 1.138 32.905 31.823 -0.094 0.000 1.015 73 V HN 0.740 nan 8.190 nan 0.000 0.477 74 V N 5.340 125.147 119.914 -0.179 0.000 3.125 74 V HA 0.229 4.349 4.120 0.000 0.000 0.249 74 V C 0.918 176.787 176.094 -0.375 0.000 1.113 74 V CA 1.000 63.175 62.300 -0.207 0.000 1.106 74 V CB -0.169 31.551 31.823 -0.172 0.000 0.768 74 V HN 0.826 nan 8.190 nan 0.000 0.468 75 R N 0.049 120.317 120.500 -0.386 0.000 2.764 75 R HA 0.687 5.027 4.340 0.000 0.000 0.270 75 R C -1.426 174.695 176.300 -0.300 0.000 1.014 75 R CA -0.615 55.113 56.100 -0.619 0.000 0.904 75 R CB 2.239 32.194 30.300 -0.575 0.000 1.236 75 R HN 0.387 nan 8.270 nan 0.000 0.466 76 Q N 0.553 120.233 119.800 -0.201 0.000 2.594 76 Q HA 0.434 4.774 4.340 0.000 0.000 0.278 76 Q C -1.382 174.694 176.000 0.127 0.000 0.961 76 Q CA -1.091 54.704 55.803 -0.015 0.000 0.844 76 Q CB 1.674 30.404 28.738 -0.014 0.000 1.475 76 Q HN 0.462 nan 8.270 nan 0.000 0.389 77 R N 0.649 121.207 120.500 0.096 0.000 0.000 77 R HA 0.881 5.221 4.340 0.000 0.000 0.000 77 R C -0.542 175.811 176.300 0.087 0.000 0.000 77 R CA 0.016 56.180 56.100 0.107 0.000 0.000 77 R CB 0.209 30.549 30.300 0.066 0.000 0.000 77 R HN 0.982 nan 8.270 nan 0.000 0.000 78 K N -0.054 nan 120.400 nan 0.000 0.000 78 K HA 0.318 4.638 4.320 0.000 0.000 0.000 78 K C -2.939 173.700 176.600 0.066 0.000 0.000 78 K CA -1.336 54.979 56.287 0.047 0.000 0.000 78 K CB -0.318 32.203 32.500 0.034 0.000 0.000 78 K HN 0.170 nan 8.250 nan 0.000 0.000 79 P HA 0.274 nan 4.420 nan 0.000 0.269 79 P C -0.520 176.818 177.300 0.063 0.000 1.215 79 P CA -0.356 62.780 63.100 0.060 0.000 0.780 79 P CB 0.346 32.065 31.700 0.032 0.000 0.898 80 I N -0.943 119.673 120.570 0.077 0.000 2.750 80 I HA 0.684 4.854 4.170 0.000 0.000 0.308 80 I C -0.401 175.747 176.117 0.051 0.000 1.016 80 I CA -1.351 59.992 61.300 0.072 0.000 1.098 80 I CB 2.515 40.576 38.000 0.102 0.000 1.279 80 I HN 0.138 nan 8.210 nan 0.000 0.454 81 R N 3.852 124.377 120.500 0.042 0.000 2.437 81 R HA 0.557 4.897 4.340 0.000 0.000 0.310 81 R C -0.961 175.357 176.300 0.030 0.000 0.955 81 R CA -0.700 55.418 56.100 0.030 0.000 0.851 81 R CB 1.553 31.867 30.300 0.023 0.000 1.161 81 R HN 0.793 nan 8.270 nan 0.000 0.446 82 R N 4.003 124.518 120.500 0.025 0.000 2.573 82 R HA 0.257 4.597 4.340 0.000 0.000 0.272 82 R C -1.725 174.585 176.300 0.017 0.000 1.009 82 R CA -2.005 54.109 56.100 0.024 0.000 1.059 82 R CB 1.054 31.368 30.300 0.023 0.000 1.112 82 R HN 0.463 nan 8.270 nan 0.000 0.517 83 P HA -0.276 nan 4.420 nan 0.000 0.222 83 P C 0.360 177.665 177.300 0.009 0.000 1.154 83 P CA 1.620 64.727 63.100 0.012 0.000 0.874 83 P CB 0.085 31.792 31.700 0.011 0.000 0.787 84 D N -2.388 118.017 120.400 0.008 0.000 2.325 84 D HA 0.057 4.697 4.640 0.000 0.000 0.234 84 D C 1.453 177.755 176.300 0.004 0.000 1.122 84 D CA 0.614 54.617 54.000 0.005 0.000 0.850 84 D CB -0.579 40.223 40.800 0.004 0.000 0.921 84 D HN 0.272 nan 8.370 nan 0.000 0.513 85 G N 0.447 109.251 108.800 0.006 0.000 2.900 85 G HA2 -0.329 3.631 3.960 0.000 0.000 0.223 85 G HA3 -0.329 3.631 3.960 0.000 0.000 0.223 85 G C 0.668 175.571 174.900 0.004 0.000 1.293 85 G CA 0.316 45.419 45.100 0.005 0.000 0.792 85 G HN 0.500 nan 8.290 nan 0.000 0.527 86 T N 3.971 118.525 114.554 0.001 0.000 2.897 86 T HA 0.310 4.660 4.350 0.000 0.000 0.304 86 T C 0.735 175.434 174.700 -0.002 0.000 1.051 86 T CA 0.614 62.712 62.100 -0.004 0.000 1.132 86 T CB 0.388 69.251 68.868 -0.009 0.000 1.066 86 T HN 0.521 nan 8.240 nan 0.000 0.518 87 R N 1.360 121.855 120.500 -0.008 0.000 2.598 87 R HA 0.663 5.003 4.340 0.000 0.000 0.279 87 R C -0.850 175.436 176.300 -0.023 0.000 0.984 87 R CA -0.725 55.372 56.100 -0.004 0.000 0.999 87 R CB 1.406 31.705 30.300 -0.002 0.000 1.114 87 R HN 0.407 nan 8.270 nan 0.000 0.493 88 V N 2.252 122.158 119.914 -0.013 0.000 2.577 88 V HA 0.433 4.553 4.120 0.000 0.000 0.303 88 V C -0.322 175.747 176.094 -0.041 0.000 1.042 88 V CA -0.936 61.323 62.300 -0.069 0.000 0.872 88 V CB 1.823 33.617 31.823 -0.049 0.000 0.998 88 V HN 0.745 nan 8.190 nan 0.000 0.423 89 K N 3.210 123.525 120.400 -0.142 0.000 2.426 89 K HA 0.816 5.136 4.320 0.000 0.000 0.251 89 K C -1.687 174.802 176.600 -0.186 0.000 0.941 89 K CA -0.698 55.577 56.287 -0.020 0.000 0.808 89 K CB 2.433 34.938 32.500 0.009 0.000 1.265 89 K HN 0.283 nan 8.250 nan 0.000 0.432 90 F N 0.650 120.602 119.950 0.003 0.000 2.509 90 F HA 0.278 4.805 4.527 0.000 0.000 0.334 90 F C 1.818 177.619 175.800 0.001 0.000 1.060 90 F CA -0.968 57.033 58.000 0.002 0.000 0.997 90 F CB 1.200 40.201 39.000 0.002 0.000 1.271 90 F HN 0.731 nan 8.300 nan 0.000 0.488 91 E N 0.332 120.649 120.200 0.195 0.000 2.153 91 E HA -0.139 4.211 4.350 0.000 0.000 0.194 91 E C -0.288 176.369 176.600 0.094 0.000 0.988 91 E CA 1.291 57.753 56.400 0.104 0.000 0.811 91 E CB -0.055 29.695 29.700 0.084 0.000 0.746 91 E HN 0.760 nan 8.360 nan 0.000 0.466 92 D N -1.407 119.062 120.400 0.115 0.000 2.677 92 D HA 0.136 4.776 4.640 0.000 0.000 0.298 92 D C -0.697 175.624 176.300 0.035 0.000 1.250 92 D CA -0.723 53.313 54.000 0.060 0.000 0.888 92 D CB 0.107 40.927 40.800 0.033 0.000 1.397 92 D HN -0.206 nan 8.370 nan 0.000 0.461 93 N N -0.530 118.170 118.700 -0.000 0.000 2.408 93 N HA 0.635 5.375 4.740 0.000 0.000 0.280 93 N C -0.894 174.582 175.510 -0.056 0.000 1.002 93 N CA -0.402 52.626 53.050 -0.036 0.000 0.907 93 N CB 1.859 40.330 38.487 -0.026 0.000 1.161 93 N HN 0.630 nan 8.380 nan 0.000 0.488 94 A N 0.727 123.489 122.820 -0.096 0.000 2.572 94 A HA 0.889 5.209 4.320 0.000 0.000 0.295 94 A C -1.329 176.186 177.584 -0.115 0.000 1.072 94 A CA -0.652 51.329 52.037 -0.093 0.000 0.691 94 A CB 1.686 20.632 19.000 -0.090 0.000 1.291 94 A HN 0.678 nan 8.150 nan 0.000 0.404 95 A N 0.115 122.875 122.820 -0.101 0.000 2.479 95 A HA 0.829 5.149 4.320 0.000 0.000 0.296 95 A C -1.341 176.177 177.584 -0.109 0.000 1.121 95 A CA -0.576 51.391 52.037 -0.117 0.000 0.743 95 A CB 1.554 20.489 19.000 -0.109 0.000 1.323 95 A HN 1.477 nan 8.150 nan 0.000 0.415 96 V N 1.936 121.771 119.914 -0.132 0.000 2.487 96 V HA 0.324 4.444 4.120 0.000 0.000 0.298 96 V C -0.114 175.903 176.094 -0.127 0.000 1.028 96 V CA -0.338 61.892 62.300 -0.117 0.000 0.860 96 V CB 1.517 33.268 31.823 -0.119 0.000 0.991 96 V HN 0.765 nan 8.190 nan 0.000 0.427 97 I N 4.732 125.245 120.570 -0.095 0.000 2.692 97 I HA 0.203 4.373 4.170 0.000 0.000 0.284 97 I C -0.134 175.925 176.117 -0.096 0.000 1.159 97 I CA 0.493 61.739 61.300 -0.090 0.000 1.423 97 I CB 0.999 38.961 38.000 -0.063 0.000 1.380 97 I HN 0.279 nan 8.210 nan 0.000 0.580 98 V N 4.879 124.732 119.914 -0.103 0.000 3.040 98 V HA 0.255 4.375 4.120 0.000 0.000 0.312 98 V C -0.491 175.563 176.094 -0.067 0.000 1.115 98 V CA -0.696 61.546 62.300 -0.096 0.000 0.998 98 V CB 2.314 34.049 31.823 -0.146 0.000 1.042 98 V HN 0.898 nan 8.190 nan 0.000 0.433 99 D N 0.581 120.953 120.400 -0.047 0.000 2.496 99 D HA 0.165 4.805 4.640 0.000 0.000 0.283 99 D C 0.876 177.158 176.300 -0.031 0.000 1.214 99 D CA -0.285 53.695 54.000 -0.033 0.000 1.089 99 D CB 0.429 41.217 40.800 -0.020 0.000 1.141 99 D HN 0.540 nan 8.370 nan 0.000 0.580 100 E N -1.315 118.873 120.200 -0.019 0.000 2.358 100 E HA -0.068 4.282 4.350 0.000 0.000 0.195 100 E C 0.627 177.223 176.600 -0.008 0.000 1.010 100 E CA 0.336 56.726 56.400 -0.016 0.000 0.856 100 E CB 0.043 29.739 29.700 -0.008 0.000 0.795 100 E HN 0.294 nan 8.360 nan 0.000 0.504 101 N N 0.441 119.141 118.700 -0.000 0.000 2.254 101 N HA -0.009 4.731 4.740 0.000 0.000 0.190 101 N C -0.306 175.223 175.510 0.032 0.000 1.107 101 N CA 0.378 53.436 53.050 0.013 0.000 0.869 101 N CB 0.753 39.247 38.487 0.012 0.000 0.983 101 N HN 0.159 nan 8.380 nan 0.000 0.487 102 E N -0.174 120.040 120.200 0.024 0.000 4.146 102 E HA -0.101 4.249 4.350 0.000 0.000 0.348 102 E C -1.160 175.467 176.600 0.044 0.000 0.708 102 E CA 0.361 56.792 56.400 0.053 0.000 1.394 102 E CB -1.224 28.583 29.700 0.178 0.000 1.727 102 E HN 0.317 nan 8.360 nan 0.000 0.393 103 D N 2.077 122.488 120.400 0.019 0.000 2.304 103 D HA 0.211 4.851 4.640 0.000 0.000 0.247 103 D C -2.027 174.265 176.300 -0.014 0.000 1.089 103 D CA -1.392 52.616 54.000 0.013 0.000 0.910 103 D CB 0.733 41.540 40.800 0.011 0.000 1.199 103 D HN -0.067 nan 8.370 nan 0.000 0.426 104 P HA 0.035 nan 4.420 nan 0.000 0.268 104 P C 0.488 177.771 177.300 -0.028 0.000 1.205 104 P CA -0.119 62.961 63.100 -0.035 0.000 0.771 104 P CB 1.401 33.083 31.700 -0.029 0.000 0.858 105 R N 2.387 122.866 120.500 -0.035 0.000 2.075 105 R HA 0.039 4.379 4.340 0.000 0.000 0.226 105 R C 1.370 177.657 176.300 -0.023 0.000 1.114 105 R CA 1.056 57.139 56.100 -0.028 0.000 0.972 105 R CB -0.548 29.733 30.300 -0.032 0.000 0.869 105 R HN 0.650 nan 8.270 nan 0.000 0.437 106 G N -1.261 107.524 108.800 -0.026 0.000 2.588 106 G HA2 0.085 4.045 3.960 0.000 0.000 0.278 106 G HA3 0.085 4.045 3.960 0.000 0.000 0.278 106 G C 0.166 175.057 174.900 -0.016 0.000 1.307 106 G CA -0.260 44.828 45.100 -0.021 0.000 1.016 106 G HN 0.173 nan 8.290 nan 0.000 0.503 107 T N -0.190 114.356 114.554 -0.012 0.000 3.015 107 T HA 0.215 4.565 4.350 0.000 0.000 0.250 107 T C 0.395 175.090 174.700 -0.007 0.000 1.057 107 T CA 0.680 62.775 62.100 -0.008 0.000 1.066 107 T CB 0.040 68.904 68.868 -0.006 0.000 0.959 107 T HN 0.566 nan 8.240 nan 0.000 0.488 108 E N 0.661 120.855 120.200 -0.010 0.000 2.331 108 E HA 0.506 4.856 4.350 0.000 0.000 0.275 108 E C -1.430 175.163 176.600 -0.012 0.000 0.895 108 E CA -0.597 55.799 56.400 -0.008 0.000 0.753 108 E CB 2.391 32.088 29.700 -0.005 0.000 1.216 108 E HN 0.115 nan 8.360 nan 0.000 0.434 109 L N 2.138 123.355 121.223 -0.011 0.000 2.307 109 L HA 0.413 4.753 4.340 0.000 0.000 0.282 109 L C -0.035 176.829 176.870 -0.010 0.000 1.051 109 L CA -0.685 54.145 54.840 -0.016 0.000 0.804 109 L CB 0.798 42.847 42.059 -0.016 0.000 1.197 109 L HN 0.314 nan 8.230 nan 0.000 0.431 110 K N 3.053 123.444 120.400 -0.013 0.000 2.257 110 K HA 0.594 4.914 4.320 0.000 0.000 0.270 110 K C 0.144 176.743 176.600 -0.002 0.000 1.098 110 K CA -0.229 56.054 56.287 -0.006 0.000 0.943 110 K CB 1.144 33.639 32.500 -0.009 0.000 1.316 110 K HN 0.860 nan 8.250 nan 0.000 0.447 111 G N 3.327 112.133 108.800 0.010 0.000 2.408 111 G HA2 -0.121 3.839 3.960 0.000 0.000 0.682 111 G HA3 -0.121 3.839 3.960 0.000 0.000 0.682 111 G C -3.177 171.745 174.900 0.035 0.000 1.303 111 G CA -1.187 43.928 45.100 0.025 0.000 0.966 111 G HN 0.346 nan 8.290 nan 0.000 0.560 112 P HA 0.733 nan 4.420 nan 0.000 0.281 112 P C -0.312 177.034 177.300 0.077 0.000 1.264 112 P CA -0.498 62.665 63.100 0.104 0.000 0.824 112 P CB 1.504 33.309 31.700 0.175 0.000 1.092 113 I N -0.266 120.352 120.570 0.080 0.000 3.002 113 I HA 0.550 4.720 4.170 0.000 0.000 0.310 113 I C 0.143 176.327 176.117 0.112 0.000 1.087 113 I CA -1.491 59.812 61.300 0.005 0.000 1.017 113 I CB 2.078 40.079 38.000 0.001 0.000 1.226 113 I HN 0.296 nan 8.210 nan 0.000 0.443 114 A N 2.271 125.126 122.820 0.057 0.000 2.301 114 A HA 0.358 4.678 4.320 0.000 0.000 0.298 114 A C 1.238 178.894 177.584 0.119 0.000 1.185 114 A CA -0.555 51.602 52.037 0.199 0.000 0.830 114 A CB 0.417 19.530 19.000 0.188 0.000 1.112 114 A HN 0.937 nan 8.150 nan 0.000 0.508 115 R N 1.519 122.090 120.500 0.117 0.000 2.154 115 R HA -0.237 4.103 4.340 0.000 0.000 0.248 115 R C 0.716 177.056 176.300 0.068 0.000 1.155 115 R CA 2.171 58.318 56.100 0.078 0.000 0.979 115 R CB -0.385 29.953 30.300 0.064 0.000 0.869 115 R HN 0.677 nan 8.270 nan 0.000 0.452 116 E N 0.897 121.143 120.200 0.077 0.000 2.118 116 E HA -0.131 4.219 4.350 0.000 0.000 0.195 116 E C 2.042 178.683 176.600 0.069 0.000 0.992 116 E CA 1.677 58.115 56.400 0.064 0.000 0.804 116 E CB -0.097 29.646 29.700 0.072 0.000 0.741 116 E HN 0.241 nan 8.360 nan 0.000 0.458 117 V N 0.767 120.738 119.914 0.095 0.000 2.343 117 V HA -0.263 3.857 4.120 0.000 0.000 0.247 117 V C 2.262 178.450 176.094 0.157 0.000 1.051 117 V CA 1.634 64.036 62.300 0.169 0.000 1.036 117 V CB -1.002 30.907 31.823 0.143 0.000 0.654 117 V HN 0.351 nan 8.190 nan 0.000 0.451 118 A N -0.803 122.076 122.820 0.097 0.000 1.997 118 A HA -0.330 3.990 4.320 0.000 0.000 0.221 118 A C 2.210 179.807 177.584 0.021 0.000 1.172 118 A CA 2.191 54.269 52.037 0.068 0.000 0.645 118 A CB -0.473 18.557 19.000 0.050 0.000 0.813 118 A HN 0.648 nan 8.150 nan 0.000 0.454 119 Q N -0.845 118.951 119.800 -0.006 0.000 1.942 119 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 119 Q C 2.474 178.386 176.000 -0.148 0.000 0.987 119 Q CA 1.724 57.493 55.803 -0.055 0.000 0.844 119 Q CB -0.250 28.458 28.738 -0.049 0.000 0.911 119 Q HN 0.689 nan 8.270 nan 0.000 0.423 120 R N -0.361 119.974 120.500 -0.275 0.000 2.083 120 R HA -0.093 4.247 4.340 0.000 0.000 0.237 120 R C 0.314 176.095 176.300 -0.864 0.000 1.137 120 R CA 0.929 56.620 56.100 -0.681 0.000 0.951 120 R CB -0.086 29.555 30.300 -1.098 0.000 0.851 120 R HN 0.115 nan 8.270 nan 0.000 0.434 121 F N -0.531 119.415 119.950 -0.007 0.000 2.359 121 F HA 0.350 4.877 4.527 0.000 0.000 0.370 121 F C 1.225 177.020 175.800 -0.009 0.000 1.077 121 F CA -0.816 57.177 58.000 -0.012 0.000 1.136 121 F CB 1.408 40.396 39.000 -0.020 0.000 1.387 121 F HN -0.036 nan 8.300 nan 0.000 0.468 122 G N 0.812 109.658 108.800 0.076 0.000 2.394 122 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 122 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 122 G C 1.721 176.659 174.900 0.064 0.000 1.165 122 G CA 0.991 46.122 45.100 0.053 0.000 0.784 122 G HN 0.580 nan 8.290 nan 0.000 0.535 123 S N 0.369 116.113 115.700 0.073 0.000 2.399 123 S HA -0.071 4.399 4.470 0.000 0.000 0.231 123 S C 2.217 176.851 174.600 0.056 0.000 1.022 123 S CA 1.301 59.534 58.200 0.055 0.000 0.983 123 S CB -0.315 62.916 63.200 0.052 0.000 0.803 123 S HN 0.090 nan 8.310 nan 0.000 0.480 124 V N 2.010 121.978 119.914 0.091 0.000 2.548 124 V HA 0.010 4.130 4.120 0.000 0.000 0.249 124 V C 3.034 179.157 176.094 0.049 0.000 1.055 124 V CA 1.471 63.806 62.300 0.057 0.000 1.065 124 V CB -1.280 30.583 31.823 0.066 0.000 0.681 124 V HN 0.668 nan 8.190 nan 0.000 0.462 125 A N 0.684 123.545 122.820 0.068 0.000 1.930 125 A HA -0.092 4.228 4.320 0.000 0.000 0.215 125 A C 2.205 179.809 177.584 0.034 0.000 1.176 125 A CA 1.320 53.387 52.037 0.050 0.000 0.632 125 A CB -0.582 18.451 19.000 0.056 0.000 0.819 125 A HN 0.642 nan 8.150 nan 0.000 0.445 126 S N -0.764 114.955 115.700 0.032 0.000 2.981 126 S HA 0.413 4.883 4.470 0.000 0.000 0.235 126 S C 0.832 175.442 174.600 0.017 0.000 0.983 126 S CA 0.621 58.835 58.200 0.023 0.000 1.051 126 S CB -0.219 62.994 63.200 0.021 0.000 0.814 126 S HN 0.988 nan 8.310 nan 0.000 0.518 127 A N -0.352 122.478 122.820 0.017 0.000 2.701 127 A HA 0.761 5.081 4.320 0.000 0.000 0.241 127 A C 0.782 178.372 177.584 0.009 0.000 1.231 127 A CA 0.158 52.201 52.037 0.010 0.000 1.003 127 A CB -0.072 18.931 19.000 0.004 0.000 1.281 127 A HN 0.761 nan 8.150 nan 0.000 0.600 128 A N 0.402 123.231 122.820 0.015 0.000 2.450 128 A HA 0.489 4.809 4.320 0.000 0.000 0.255 128 A C 1.151 178.746 177.584 0.018 0.000 1.096 128 A CA 0.757 52.805 52.037 0.017 0.000 0.778 128 A CB -0.003 19.012 19.000 0.026 0.000 1.031 128 A HN 0.252 nan 8.150 nan 0.000 0.494 129 T N 2.195 116.760 114.554 0.018 0.000 2.937 129 T HA 0.157 4.507 4.350 0.000 0.000 0.260 129 T C 0.520 175.234 174.700 0.024 0.000 1.051 129 T CA 1.249 63.360 62.100 0.018 0.000 1.141 129 T CB -0.206 68.672 68.868 0.016 0.000 0.879 129 T HN 0.660 nan 8.240 nan 0.000 0.459 130 M N 0.357 119.977 119.600 0.033 0.000 2.433 130 M HA 0.511 4.991 4.480 0.000 0.000 0.290 130 M C -1.631 174.704 176.300 0.057 0.000 1.173 130 M CA -0.437 54.889 55.300 0.043 0.000 0.905 130 M CB 3.405 36.035 32.600 0.050 0.000 1.692 130 M HN -0.088 nan 8.290 nan 0.000 0.462 131 I N 2.875 123.481 120.570 0.060 0.000 2.493 131 I HA 0.397 4.567 4.170 0.000 0.000 0.279 131 I C -0.600 175.567 176.117 0.083 0.000 1.045 131 I CA -0.709 60.636 61.300 0.074 0.000 1.106 131 I CB 1.420 39.453 38.000 0.056 0.000 1.216 131 I HN 0.405 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.991 119.914 0.128 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.362 62.300 0.103 0.000 1.235 132 V CB 0.000 31.884 31.823 0.101 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556