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 1m1k_1_L 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 1.113 121.279 120.200 -0.057 0.000 2.373 2 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 2 E C -0.333 176.230 176.600 -0.061 0.000 1.032 2 E CA -0.222 56.141 56.400 -0.063 0.000 0.889 2 E CB 1.284 30.930 29.700 -0.090 0.000 0.984 2 E HN 0.567 nan 8.360 nan 0.000 0.425 3 A N 4.069 126.865 122.820 -0.040 0.000 2.548 3 A HA -0.058 4.262 4.320 -0.000 0.000 0.247 3 A C 1.075 178.632 177.584 -0.044 0.000 1.067 3 A CA 0.148 52.167 52.037 -0.030 0.000 0.757 3 A CB 0.099 19.088 19.000 -0.018 0.000 0.996 3 A HN 0.809 nan 8.150 nan 0.000 0.504 4 L N 2.664 123.864 121.223 -0.037 0.000 2.201 4 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 4 L C 1.905 178.761 176.870 -0.023 0.000 1.105 4 L CA 1.308 56.124 54.840 -0.040 0.000 0.775 4 L CB -0.371 41.677 42.059 -0.019 0.000 0.913 4 L HN 1.222 nan 8.230 nan 0.000 0.440 5 G N -0.001 108.791 108.800 -0.013 0.000 2.182 5 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.248 5 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.248 5 G C 0.015 174.918 174.900 0.005 0.000 1.042 5 G CA 0.192 45.288 45.100 -0.006 0.000 0.775 5 G HN 0.764 nan 8.290 nan 0.000 0.501 6 A N -0.929 121.896 122.820 0.009 0.000 2.586 6 A HA 0.593 4.913 4.320 -0.000 0.000 0.296 6 A C -1.159 176.438 177.584 0.020 0.000 1.040 6 A CA -0.349 51.699 52.037 0.018 0.000 0.701 6 A CB 0.920 19.937 19.000 0.029 0.000 1.277 6 A HN 0.196 nan 8.150 nan 0.000 0.413 7 D N 1.246 121.660 120.400 0.023 0.000 2.232 7 D HA 0.493 5.133 4.640 -0.000 0.000 0.242 7 D C -0.658 175.660 176.300 0.030 0.000 1.093 7 D CA 0.264 54.278 54.000 0.024 0.000 0.845 7 D CB 1.828 42.640 40.800 0.020 0.000 1.124 7 D HN 0.271 nan 8.370 nan 0.000 0.467 8 V N 2.488 122.420 119.914 0.030 0.000 2.513 8 V HA 0.264 4.384 4.120 -0.000 0.000 0.299 8 V C 0.499 176.610 176.094 0.027 0.000 1.035 8 V CA -0.621 61.699 62.300 0.033 0.000 0.889 8 V CB 2.012 33.854 31.823 0.031 0.000 0.988 8 V HN 0.462 nan 8.190 nan 0.000 0.440 9 T N 4.401 118.971 114.554 0.028 0.000 2.910 9 T HA 0.270 4.620 4.350 -0.000 0.000 0.323 9 T C -0.012 174.697 174.700 0.015 0.000 1.091 9 T CA -0.331 61.782 62.100 0.022 0.000 0.960 9 T CB 0.318 69.200 68.868 0.023 0.000 1.024 9 T HN 0.700 nan 8.240 nan 0.000 0.509 10 Q N 1.432 121.233 119.800 0.003 0.000 2.368 10 Q HA 0.227 4.567 4.340 -0.000 0.000 0.331 10 Q C 1.334 177.330 176.000 -0.006 0.000 1.086 10 Q CA 0.566 56.360 55.803 -0.015 0.000 1.031 10 Q CB 0.228 28.937 28.738 -0.048 0.000 1.125 10 Q HN 0.801 nan 8.270 nan 0.000 0.389 11 G N 2.506 111.304 108.800 -0.004 0.000 3.324 11 G HA2 0.356 4.316 3.960 -0.000 0.000 0.251 11 G HA3 0.356 4.316 3.960 -0.000 0.000 0.251 11 G C -0.280 174.619 174.900 -0.002 0.000 1.072 11 G CA -0.155 44.948 45.100 0.005 0.000 0.787 11 G HN 0.385 nan 8.290 nan 0.000 0.537 12 L N -0.056 121.158 121.223 -0.016 0.000 2.333 12 L HA 0.666 5.006 4.340 -0.000 0.000 0.263 12 L C -0.703 176.151 176.870 -0.027 0.000 1.014 12 L CA -0.977 53.852 54.840 -0.020 0.000 0.820 12 L CB 2.487 44.528 42.059 -0.030 0.000 1.352 12 L HN -0.020 nan 8.230 nan 0.000 0.421 13 E N 0.510 120.702 120.200 -0.013 0.000 2.369 13 E HA 0.298 4.648 4.350 -0.000 0.000 0.270 13 E C -1.352 175.235 176.600 -0.023 0.000 0.909 13 E CA -1.125 55.273 56.400 -0.004 0.000 0.775 13 E CB 3.014 32.746 29.700 0.053 0.000 1.270 13 E HN 0.349 nan 8.360 nan 0.000 0.445 14 K N 0.155 120.538 120.400 -0.029 0.000 2.524 14 K HA 0.001 4.321 4.320 -0.000 0.000 0.279 14 K C 0.756 177.324 176.600 -0.052 0.000 0.993 14 K CA 1.565 57.828 56.287 -0.039 0.000 1.030 14 K CB -0.039 32.438 32.500 -0.038 0.000 0.891 14 K HN 0.777 nan 8.250 nan 0.000 0.488 15 G N 2.116 110.891 108.800 -0.042 0.000 2.195 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 15 G C -0.165 174.718 174.900 -0.029 0.000 0.984 15 G CA 0.243 45.319 45.100 -0.041 0.000 0.633 15 G HN 0.625 nan 8.290 nan 0.000 0.525 16 S N 0.762 116.448 115.700 -0.024 0.000 2.549 16 S HA 0.571 5.041 4.470 -0.000 0.000 0.279 16 S C 0.501 175.091 174.600 -0.017 0.000 1.321 16 S CA -0.195 57.995 58.200 -0.016 0.000 1.054 16 S CB 1.124 64.316 63.200 -0.014 0.000 0.899 16 S HN 0.419 nan 8.310 nan 0.000 0.497 17 L N 4.975 126.190 121.223 -0.013 0.000 2.257 17 L HA 0.570 4.910 4.340 -0.000 0.000 0.290 17 L C 0.175 177.037 176.870 -0.014 0.000 1.044 17 L CA -0.374 54.458 54.840 -0.014 0.000 0.810 17 L CB 0.156 42.208 42.059 -0.011 0.000 1.193 17 L HN 0.631 nan 8.230 nan 0.000 0.425 18 I N -1.106 119.452 120.570 -0.019 0.000 3.294 18 I HA 0.608 4.778 4.170 -0.000 0.000 0.311 18 I C -0.159 175.945 176.117 -0.022 0.000 1.111 18 I CA -0.747 60.540 61.300 -0.021 0.000 0.976 18 I CB 2.216 40.198 38.000 -0.030 0.000 1.260 18 I HN 0.223 nan 8.210 nan 0.000 0.474 19 T N 1.463 116.003 114.554 -0.024 0.000 2.889 19 T HA 0.164 4.514 4.350 -0.000 0.000 0.291 19 T C -0.439 174.242 174.700 -0.031 0.000 0.995 19 T CA -0.190 61.896 62.100 -0.022 0.000 1.092 19 T CB 0.784 69.641 68.868 -0.017 0.000 0.954 19 T HN 0.645 nan 8.240 nan 0.000 0.506 20 C N 4.432 123.715 119.300 -0.027 0.000 2.168 20 C HA 0.626 5.086 4.460 -0.000 0.000 0.333 20 C C 1.135 176.108 174.990 -0.029 0.000 1.106 20 C CA -0.964 58.035 59.018 -0.032 0.000 1.574 20 C CB -2.282 25.441 27.740 -0.029 0.000 2.055 20 C HN 0.944 nan 8.230 nan 0.000 0.473 21 A N 5.456 128.255 122.820 -0.035 0.000 3.026 21 A HA 0.502 4.822 4.320 -0.000 0.000 0.272 21 A C 0.058 177.626 177.584 -0.027 0.000 1.782 21 A CA 0.175 52.194 52.037 -0.029 0.000 1.451 21 A CB -0.529 18.450 19.000 -0.036 0.000 1.081 21 A HN 1.021 nan 8.150 nan 0.000 0.611 22 D N -1.047 119.340 120.400 -0.023 0.000 2.809 22 D HA 0.076 4.716 4.640 -0.000 0.000 0.336 22 D C -0.602 175.689 176.300 -0.016 0.000 1.367 22 D CA -0.416 53.572 54.000 -0.020 0.000 0.815 22 D CB 0.022 40.806 40.800 -0.027 0.000 1.381 22 D HN 0.043 nan 8.370 nan 0.000 0.471 23 N N -0.854 117.837 118.700 -0.015 0.000 2.538 23 N HA 0.083 4.823 4.740 -0.000 0.000 0.291 23 N C 0.570 176.072 175.510 -0.014 0.000 1.323 23 N CA 0.130 53.173 53.050 -0.012 0.000 0.934 23 N CB 0.045 38.527 38.487 -0.009 0.000 1.255 23 N HN 0.536 nan 8.380 nan 0.000 0.509 24 T N -4.288 110.255 114.554 -0.017 0.000 3.023 24 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 24 T C 1.442 176.133 174.700 -0.015 0.000 1.093 24 T CA 1.074 63.163 62.100 -0.018 0.000 1.129 24 T CB -0.184 68.670 68.868 -0.023 0.000 0.899 24 T HN 0.426 nan 8.240 nan 0.000 0.491 25 G N 0.723 109.514 108.800 -0.014 0.000 2.192 25 G HA2 0.120 4.080 3.960 -0.000 0.000 0.193 25 G HA3 0.120 4.080 3.960 -0.000 0.000 0.193 25 G C 0.134 175.026 174.900 -0.013 0.000 0.999 25 G CA -0.248 44.845 45.100 -0.012 0.000 0.659 25 G HN 1.113 nan 8.290 nan 0.000 0.503 26 A N 0.330 123.140 122.820 -0.016 0.000 2.260 26 A HA 0.819 5.139 4.320 -0.000 0.000 0.314 26 A C 1.079 178.653 177.584 -0.017 0.000 1.257 26 A CA 0.083 52.110 52.037 -0.017 0.000 0.871 26 A CB 0.547 19.534 19.000 -0.022 0.000 1.166 26 A HN 0.339 nan 8.150 nan 0.000 0.522 27 R N 1.323 121.815 120.500 -0.015 0.000 2.074 27 R HA 0.106 4.446 4.340 -0.000 0.000 0.218 27 R C 0.474 176.765 176.300 -0.015 0.000 1.137 27 R CA 0.711 56.803 56.100 -0.013 0.000 0.998 27 R CB 0.176 30.470 30.300 -0.010 0.000 0.895 27 R HN 0.819 nan 8.270 nan 0.000 0.442 28 E N 1.158 121.349 120.200 -0.015 0.000 2.171 28 E HA 0.349 4.699 4.350 -0.000 0.000 0.271 28 E C -1.234 175.354 176.600 -0.019 0.000 0.916 28 E CA -0.349 56.042 56.400 -0.016 0.000 0.774 28 E CB 1.118 30.811 29.700 -0.013 0.000 1.128 28 E HN 0.027 nan 8.360 nan 0.000 0.403 29 L N 4.152 125.362 121.223 -0.022 0.000 2.346 29 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 29 L C -0.275 176.581 176.870 -0.024 0.000 1.006 29 L CA -0.900 53.925 54.840 -0.025 0.000 0.817 29 L CB 1.799 43.839 42.059 -0.032 0.000 1.272 29 L HN 0.467 nan 8.230 nan 0.000 0.421 30 K N 2.934 123.321 120.400 -0.023 0.000 2.339 30 K HA 0.451 4.771 4.320 -0.000 0.000 0.264 30 K C -0.971 175.615 176.600 -0.024 0.000 0.986 30 K CA -0.593 55.681 56.287 -0.022 0.000 0.866 30 K CB 1.606 34.094 32.500 -0.020 0.000 1.103 30 K HN 0.370 nan 8.250 nan 0.000 0.441 31 V N 6.601 126.499 119.914 -0.026 0.000 2.655 31 V HA 0.018 4.138 4.120 -0.000 0.000 0.300 31 V C 1.300 177.380 176.094 -0.023 0.000 1.044 31 V CA 0.374 62.658 62.300 -0.027 0.000 1.095 31 V CB 0.772 32.576 31.823 -0.031 0.000 0.952 31 V HN 0.849 nan 8.190 nan 0.000 0.485 32 I N 1.646 122.206 120.570 -0.017 0.000 3.971 32 I HA 0.174 4.344 4.170 -0.000 0.000 0.303 32 I C 0.628 176.745 176.117 -0.001 0.000 1.233 32 I CA 0.570 61.864 61.300 -0.011 0.000 1.346 32 I CB 0.863 38.858 38.000 -0.008 0.000 1.273 32 I HN 0.652 nan 8.210 nan 0.000 0.448 33 S N -0.293 115.410 115.700 0.006 0.000 2.587 33 S HA 0.483 4.953 4.470 -0.000 0.000 0.269 33 S C -0.889 173.728 174.600 0.028 0.000 1.154 33 S CA -0.517 57.698 58.200 0.025 0.000 0.824 33 S CB 2.993 66.216 63.200 0.037 0.000 1.118 33 S HN -0.183 nan 8.310 nan 0.000 0.462 34 V N 2.159 122.101 119.914 0.047 0.000 2.417 34 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 34 V C -0.095 176.076 176.094 0.128 0.000 1.024 34 V CA -0.659 61.673 62.300 0.053 0.000 0.861 34 V CB 1.120 32.908 31.823 -0.057 0.000 0.985 34 V HN 0.963 nan 8.190 nan 0.000 0.436 35 H N 3.602 122.704 119.070 0.054 0.000 2.972 35 H HA 0.357 4.913 4.556 0.000 0.000 0.343 35 H C 1.331 176.724 175.328 0.107 0.000 1.054 35 H CA 1.639 57.728 56.048 0.069 0.000 1.412 35 H CB 0.773 30.567 29.762 0.054 0.000 1.385 35 H HN 1.045 nan 8.280 nan 0.000 0.600 36 G N 3.201 111.765 108.800 -0.392 0.000 2.212 36 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 36 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 36 G C -0.288 174.634 174.900 0.037 0.000 1.002 36 G CA 0.890 45.879 45.100 -0.186 0.000 0.729 36 G HN 0.756 nan 8.290 nan 0.000 0.517 37 Y N 1.077 121.342 120.300 -0.058 0.000 2.409 37 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 37 Y C 0.143 176.030 175.900 -0.022 0.000 1.033 37 Y CA -0.832 57.257 58.100 -0.019 0.000 1.094 37 Y CB 2.065 40.529 38.460 0.006 0.000 1.210 37 Y HN 0.615 nan 8.280 nan 0.000 0.456 38 S N 3.704 118.916 115.700 -0.813 0.000 2.614 38 S HA 0.708 5.178 4.470 -0.000 0.000 0.288 38 S C -0.161 173.867 174.600 -0.955 0.000 1.137 38 S CA -0.225 57.623 58.200 -0.586 0.000 0.992 38 S CB 1.173 64.200 63.200 -0.289 0.000 1.026 38 S HN 1.069 nan 8.310 nan 0.000 0.486 39 G N 1.354 109.788 108.800 -0.610 0.000 3.311 39 G HA2 0.623 4.583 3.960 -0.000 0.000 0.169 39 G HA3 0.623 4.583 3.960 -0.000 0.000 0.169 39 G C -0.073 174.745 174.900 -0.136 0.000 1.852 39 G CA 0.116 45.029 45.100 -0.312 0.000 1.010 39 G HN 1.130 nan 8.290 nan 0.000 0.530 40 T N -1.481 113.059 114.554 -0.023 0.000 2.827 40 T HA 0.342 4.692 4.350 -0.000 0.000 0.328 40 T C -1.066 173.642 174.700 0.014 0.000 1.598 40 T CA -0.658 61.433 62.100 -0.015 0.000 1.043 40 T CB 1.336 70.197 68.868 -0.011 0.000 1.447 40 T HN 0.543 nan 8.240 nan 0.000 0.491 41 K N 2.649 123.053 120.400 0.007 0.000 2.513 41 K HA -0.103 4.217 4.320 -0.000 0.000 0.275 41 K C 0.568 177.185 176.600 0.028 0.000 1.025 41 K CA 1.132 57.429 56.287 0.017 0.000 1.125 41 K CB -0.041 32.465 32.500 0.009 0.000 0.843 41 K HN 0.664 nan 8.250 nan 0.000 0.486 42 N N 0.779 119.507 118.700 0.047 0.000 2.955 42 N HA -0.244 4.496 4.740 -0.000 0.000 0.230 42 N C -0.279 175.274 175.510 0.071 0.000 0.891 42 N CA 1.334 54.420 53.050 0.060 0.000 1.002 42 N CB -0.854 37.648 38.487 0.026 0.000 1.063 42 N HN 0.742 nan 8.380 nan 0.000 0.601 43 R N 1.626 122.170 120.500 0.074 0.000 2.298 43 R HA 0.155 4.495 4.340 -0.000 0.000 0.310 43 R C -0.411 176.014 176.300 0.209 0.000 1.068 43 R CA -0.169 55.977 56.100 0.077 0.000 0.957 43 R CB 0.270 30.621 30.300 0.085 0.000 1.003 43 R HN 0.246 nan 8.270 nan 0.000 0.454 44 H N 5.549 124.655 119.070 0.060 0.000 2.899 44 H HA 0.096 4.652 4.556 -0.000 0.000 0.303 44 H C -1.722 173.647 175.328 0.069 0.000 1.042 44 H CA -1.895 54.185 56.048 0.053 0.000 1.479 44 H CB 0.570 30.347 29.762 0.024 0.000 1.493 44 H HN 0.483 nan 8.280 nan 0.000 0.534 45 P HA -0.070 nan 4.420 nan 0.000 0.261 45 P C -0.690 176.548 177.300 -0.103 0.000 1.183 45 P CA 0.334 63.513 63.100 0.133 0.000 0.761 45 P CB 0.634 32.439 31.700 0.175 0.000 0.785 46 K N 2.219 122.411 120.400 -0.347 0.000 2.156 46 K HA 0.861 5.181 4.320 -0.000 0.000 0.250 46 K C -0.910 175.485 176.600 -0.341 0.000 0.955 46 K CA -1.143 54.987 56.287 -0.261 0.000 0.855 46 K CB 2.088 34.495 32.500 -0.154 0.000 1.101 46 K HN 0.384 nan 8.250 nan 0.000 0.434 47 A N 1.096 123.810 122.820 -0.176 0.000 2.556 47 A HA 0.855 5.175 4.320 -0.000 0.000 0.294 47 A C -0.776 176.765 177.584 -0.072 0.000 1.091 47 A CA -0.357 51.599 52.037 -0.135 0.000 0.704 47 A CB 1.981 20.919 19.000 -0.105 0.000 1.300 47 A HN 0.929 nan 8.150 nan 0.000 0.406 48 G N -0.663 108.110 108.800 -0.045 0.000 2.782 48 G HA2 0.539 4.499 3.960 -0.000 0.000 0.304 48 G HA3 0.539 4.499 3.960 -0.000 0.000 0.304 48 G C -0.935 173.960 174.900 -0.009 0.000 1.315 48 G CA -0.895 44.192 45.100 -0.022 0.000 0.791 48 G HN 0.829 nan 8.290 nan 0.000 0.519 49 L N 0.868 122.087 121.223 -0.007 0.000 2.615 49 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 49 L C 1.716 178.608 176.870 0.036 0.000 1.237 49 L CA 1.987 56.823 54.840 -0.007 0.000 0.905 49 L CB 0.525 42.582 42.059 -0.004 0.000 1.149 49 L HN 1.481 nan 8.230 nan 0.000 0.499 50 G N 2.189 111.036 108.800 0.080 0.000 2.199 50 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 50 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 50 G C 0.104 175.147 174.900 0.239 0.000 0.982 50 G CA -0.010 45.188 45.100 0.162 0.000 0.632 50 G HN 0.627 nan 8.290 nan 0.000 0.529 51 D N 0.473 120.957 120.400 0.140 0.000 2.264 51 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 51 D C 0.337 176.691 176.300 0.090 0.000 1.070 51 D CA -0.044 54.033 54.000 0.129 0.000 0.912 51 D CB 1.380 42.213 40.800 0.054 0.000 1.193 51 D HN 0.320 nan 8.370 nan 0.000 0.427 52 K N 2.582 123.036 120.400 0.090 0.000 2.253 52 K HA 0.396 4.716 4.320 -0.000 0.000 0.277 52 K C -0.227 176.386 176.600 0.022 0.000 1.053 52 K CA -0.489 55.773 56.287 -0.041 0.000 0.892 52 K CB 0.387 32.810 32.500 -0.128 0.000 1.102 52 K HN 0.472 nan 8.250 nan 0.000 0.469 53 I N -0.147 120.409 120.570 -0.024 0.000 2.910 53 I HA 0.491 4.661 4.170 -0.000 0.000 0.310 53 I C -0.515 175.596 176.117 -0.009 0.000 1.043 53 I CA -0.831 60.470 61.300 0.001 0.000 1.053 53 I CB 2.258 40.245 38.000 -0.022 0.000 1.242 53 I HN 0.292 nan 8.210 nan 0.000 0.452 54 T N 3.230 117.789 114.554 0.008 0.000 2.875 54 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 54 T C -0.152 174.540 174.700 -0.013 0.000 0.995 54 T CA -0.312 61.788 62.100 0.001 0.000 1.060 54 T CB 1.691 70.569 68.868 0.017 0.000 0.967 54 T HN 0.463 nan 8.240 nan 0.000 0.476 55 V N 1.670 121.572 119.914 -0.020 0.000 3.181 55 V HA 0.830 4.950 4.120 -0.000 0.000 0.308 55 V C -0.476 175.605 176.094 -0.021 0.000 1.214 55 V CA -1.110 61.176 62.300 -0.024 0.000 1.053 55 V CB 2.403 34.206 31.823 -0.033 0.000 1.069 55 V HN 0.989 nan 8.190 nan 0.000 0.441 56 S N -0.064 115.624 115.700 -0.020 0.000 2.548 56 S HA 0.777 5.247 4.470 -0.000 0.000 0.286 56 S C -1.075 173.513 174.600 -0.019 0.000 1.098 56 S CA -0.703 57.486 58.200 -0.018 0.000 0.930 56 S CB 1.806 64.997 63.200 -0.015 0.000 1.070 56 S HN 0.586 nan 8.310 nan 0.000 0.480 57 V N 3.414 123.318 119.914 -0.018 0.000 2.432 57 V HA 0.274 4.394 4.120 -0.000 0.000 0.271 57 V C 0.999 177.084 176.094 -0.015 0.000 1.046 57 V CA -0.118 62.171 62.300 -0.018 0.000 0.945 57 V CB 0.634 32.446 31.823 -0.017 0.000 0.992 57 V HN 1.143 nan 8.190 nan 0.000 0.471 58 T N 3.813 118.358 114.554 -0.015 0.000 3.010 58 T HA 0.147 4.497 4.350 -0.000 0.000 0.252 58 T C 0.595 175.288 174.700 -0.011 0.000 1.047 58 T CA 0.727 62.819 62.100 -0.013 0.000 1.140 58 T CB 0.136 68.996 68.868 -0.013 0.000 0.885 58 T HN 0.512 nan 8.240 nan 0.000 0.464 59 K N 0.165 120.558 120.400 -0.012 0.000 2.426 59 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 59 K C -0.222 176.371 176.600 -0.011 0.000 0.941 59 K CA -0.640 55.641 56.287 -0.010 0.000 0.808 59 K CB 2.589 35.084 32.500 -0.009 0.000 1.265 59 K HN 0.288 nan 8.250 nan 0.000 0.432 60 G N 0.177 108.971 108.800 -0.009 0.000 2.302 60 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.276 60 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.276 60 G C -0.861 174.034 174.900 -0.008 0.000 1.316 60 G CA -0.633 44.462 45.100 -0.009 0.000 0.988 60 G HN 0.613 nan 8.290 nan 0.000 0.479 61 T N 0.071 114.619 114.554 -0.009 0.000 2.902 61 T HA 0.436 4.786 4.350 -0.000 0.000 0.301 61 T C -0.905 173.791 174.700 -0.008 0.000 1.012 61 T CA 0.092 62.187 62.100 -0.008 0.000 1.151 61 T CB 1.294 70.157 68.868 -0.008 0.000 0.946 61 T HN 0.282 nan 8.240 nan 0.000 0.542 62 P HA -0.209 nan 4.420 nan 0.000 0.219 62 P C 1.522 178.818 177.300 -0.007 0.000 1.153 62 P CA 1.310 64.406 63.100 -0.007 0.000 0.865 62 P CB 0.096 31.793 31.700 -0.006 0.000 0.788 63 E N -1.834 118.362 120.200 -0.007 0.000 2.208 63 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 63 E C 1.777 178.371 176.600 -0.009 0.000 0.988 63 E CA 0.947 57.342 56.400 -0.008 0.000 0.828 63 E CB -0.390 29.306 29.700 -0.007 0.000 0.763 63 E HN 0.306 nan 8.360 nan 0.000 0.478 64 M N 0.156 119.750 119.600 -0.010 0.000 2.435 64 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 64 M C 1.073 177.366 176.300 -0.012 0.000 1.104 64 M CA 0.296 55.589 55.300 -0.012 0.000 1.140 64 M CB -0.305 32.287 32.600 -0.014 0.000 1.372 64 M HN -0.116 nan 8.290 nan 0.000 0.456 65 R N 0.833 121.327 120.500 -0.011 0.000 2.698 65 R HA -0.009 4.331 4.340 -0.000 0.000 0.266 65 R C 0.588 176.882 176.300 -0.010 0.000 1.026 65 R CA 0.451 56.544 56.100 -0.010 0.000 1.102 65 R CB 0.386 30.680 30.300 -0.009 0.000 0.978 65 R HN 0.279 nan 8.270 nan 0.000 0.436 66 R N -0.130 120.364 120.500 -0.011 0.000 3.977 66 R HA -0.255 4.085 4.340 -0.000 0.000 0.428 66 R C -0.422 175.871 176.300 -0.010 0.000 1.079 66 R CA 1.320 57.414 56.100 -0.010 0.000 1.269 66 R CB -1.005 29.290 30.300 -0.008 0.000 1.856 66 R HN 0.694 nan 8.270 nan 0.000 0.551 67 Q N 1.069 120.862 119.800 -0.012 0.000 2.314 67 Q HA 0.292 4.632 4.340 -0.000 0.000 0.258 67 Q C -0.275 175.717 176.000 -0.014 0.000 0.954 67 Q CA -0.073 55.723 55.803 -0.012 0.000 0.890 67 Q CB 1.624 30.354 28.738 -0.013 0.000 1.210 67 Q HN -0.064 nan 8.270 nan 0.000 0.410 68 V N 5.846 125.752 119.914 -0.012 0.000 2.353 68 V HA 0.266 4.386 4.120 -0.000 0.000 0.264 68 V C 0.104 176.189 176.094 -0.015 0.000 1.049 68 V CA 0.051 62.343 62.300 -0.012 0.000 0.896 68 V CB -0.003 31.815 31.823 -0.008 0.000 1.025 68 V HN 0.586 nan 8.190 nan 0.000 0.475 69 L N 3.408 124.619 121.223 -0.020 0.000 2.211 69 L HA 0.719 5.059 4.340 -0.000 0.000 0.259 69 L C -0.138 176.712 176.870 -0.032 0.000 1.031 69 L CA -0.905 53.919 54.840 -0.027 0.000 0.877 69 L CB 1.771 43.811 42.059 -0.032 0.000 1.457 69 L HN 0.415 nan 8.230 nan 0.000 0.466 70 E N -0.557 119.615 120.200 -0.046 0.000 2.221 70 E HA 0.788 5.138 4.350 -0.000 0.000 0.268 70 E C -1.341 175.203 176.600 -0.093 0.000 0.933 70 E CA -0.491 55.872 56.400 -0.063 0.000 0.809 70 E CB 2.322 31.981 29.700 -0.070 0.000 1.190 70 E HN 0.639 nan 8.360 nan 0.000 0.406 71 A N 1.713 124.463 122.820 -0.117 0.000 2.529 71 A HA 0.721 5.041 4.320 -0.000 0.000 0.296 71 A C -1.652 175.806 177.584 -0.211 0.000 1.205 71 A CA -0.570 51.378 52.037 -0.149 0.000 0.671 71 A CB 1.517 20.454 19.000 -0.104 0.000 1.301 71 A HN 0.349 nan 8.150 nan 0.000 0.450 72 V N 0.327 120.105 119.914 -0.227 0.000 2.686 72 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 72 V C -0.574 175.443 176.094 -0.128 0.000 1.065 72 V CA -0.605 61.542 62.300 -0.255 0.000 0.894 72 V CB 1.865 33.378 31.823 -0.516 0.000 1.004 72 V HN 0.747 nan 8.190 nan 0.000 0.424 73 V N 5.874 125.747 119.914 -0.069 0.000 2.421 73 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 73 V C 0.976 177.030 176.094 -0.066 0.000 1.031 73 V CA 0.410 62.673 62.300 -0.062 0.000 1.032 73 V CB 1.010 32.808 31.823 -0.042 0.000 1.009 73 V HN 0.748 nan 8.190 nan 0.000 0.477 74 V N 5.471 125.316 119.914 -0.115 0.000 3.125 74 V HA 0.225 4.345 4.120 -0.000 0.000 0.249 74 V C 0.900 176.781 176.094 -0.357 0.000 1.113 74 V CA 0.978 63.183 62.300 -0.157 0.000 1.106 74 V CB -0.138 31.611 31.823 -0.122 0.000 0.768 74 V HN 0.835 nan 8.190 nan 0.000 0.468 75 R N 0.070 120.330 120.500 -0.399 0.000 2.643 75 R HA 0.601 4.941 4.340 -0.000 0.000 0.269 75 R C -1.390 174.696 176.300 -0.357 0.000 1.037 75 R CA -0.535 55.125 56.100 -0.734 0.000 0.894 75 R CB 2.144 32.020 30.300 -0.706 0.000 1.238 75 R HN 0.392 nan 8.270 nan 0.000 0.459 76 Q N 1.035 120.684 119.800 -0.251 0.000 2.418 76 Q HA 0.448 4.788 4.340 -0.000 0.000 0.282 76 Q C -0.326 175.771 176.000 0.162 0.000 1.044 76 Q CA -1.091 54.709 55.803 -0.005 0.000 0.813 76 Q CB 2.272 31.009 28.738 -0.001 0.000 1.428 76 Q HN 0.446 nan 8.270 nan 0.000 0.402 77 R N 0.289 120.856 120.500 0.112 0.000 2.148 77 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 77 R C 0.165 176.525 176.300 0.099 0.000 1.088 77 R CA 0.693 56.863 56.100 0.117 0.000 0.985 77 R CB 0.027 30.369 30.300 0.070 0.000 0.880 77 R HN 0.423 nan 8.270 nan 0.000 0.451 78 K N 1.896 122.344 120.400 0.081 0.000 2.298 78 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 78 K C -2.483 174.167 176.600 0.084 0.000 1.032 78 K CA -2.250 54.075 56.287 0.063 0.000 0.958 78 K CB 0.793 33.318 32.500 0.043 0.000 0.978 78 K HN -0.242 nan 8.250 nan 0.000 0.472 79 P HA 0.065 nan 4.420 nan 0.000 0.268 79 P C -0.763 176.573 177.300 0.061 0.000 1.208 79 P CA 0.043 63.177 63.100 0.056 0.000 0.777 79 P CB 0.325 32.042 31.700 0.028 0.000 0.875 80 I N -1.720 118.890 120.570 0.066 0.000 2.828 80 I HA 0.665 4.835 4.170 -0.000 0.000 0.302 80 I C -0.616 175.526 176.117 0.041 0.000 1.101 80 I CA -1.530 59.807 61.300 0.061 0.000 1.031 80 I CB 2.895 40.949 38.000 0.091 0.000 1.231 80 I HN 0.107 nan 8.210 nan 0.000 0.427 81 R N 4.039 124.558 120.500 0.032 0.000 2.295 81 R HA 0.542 4.882 4.340 -0.000 0.000 0.324 81 R C -0.815 175.497 176.300 0.021 0.000 0.968 81 R CA -0.601 55.512 56.100 0.022 0.000 0.837 81 R CB 1.258 31.568 30.300 0.017 0.000 1.133 81 R HN 0.774 nan 8.270 nan 0.000 0.450 82 R N 4.283 124.792 120.500 0.016 0.000 2.532 82 R HA 0.211 4.551 4.340 -0.000 0.000 0.272 82 R C -1.658 174.648 176.300 0.009 0.000 1.032 82 R CA -1.937 54.172 56.100 0.014 0.000 1.089 82 R CB 0.868 31.176 30.300 0.013 0.000 1.098 82 R HN 0.492 nan 8.270 nan 0.000 0.526 83 P HA -0.269 nan 4.420 nan 0.000 0.219 83 P C 0.394 177.696 177.300 0.003 0.000 1.153 83 P CA 1.568 64.671 63.100 0.005 0.000 0.865 83 P CB 0.062 31.764 31.700 0.004 0.000 0.788 84 D N -2.141 118.260 120.400 0.002 0.000 2.324 84 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 84 D C 1.428 177.728 176.300 -0.000 0.000 1.095 84 D CA 0.681 54.681 54.000 0.000 0.000 0.871 84 D CB -0.745 40.055 40.800 -0.001 0.000 0.906 84 D HN 0.295 nan 8.370 nan 0.000 0.522 85 G N 0.031 108.832 108.800 0.001 0.000 2.284 85 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.247 85 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.247 85 G C 0.588 175.487 174.900 -0.001 0.000 1.012 85 G CA 0.433 45.533 45.100 0.001 0.000 0.618 85 G HN 0.491 nan 8.290 nan 0.000 0.521 86 T N 3.127 117.679 114.554 -0.003 0.000 2.900 86 T HA 0.511 4.861 4.350 -0.000 0.000 0.307 86 T C 0.650 175.346 174.700 -0.007 0.000 1.065 86 T CA 0.032 62.127 62.100 -0.008 0.000 1.105 86 T CB 1.005 69.865 68.868 -0.013 0.000 0.979 86 T HN 0.348 nan 8.240 nan 0.000 0.544 87 R N 1.078 121.571 120.500 -0.012 0.000 2.598 87 R HA 0.709 5.049 4.340 -0.000 0.000 0.279 87 R C -1.000 175.282 176.300 -0.030 0.000 0.984 87 R CA -0.744 55.351 56.100 -0.009 0.000 0.999 87 R CB 1.450 31.746 30.300 -0.007 0.000 1.114 87 R HN 0.398 nan 8.270 nan 0.000 0.493 88 V N 2.580 122.478 119.914 -0.027 0.000 2.623 88 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 88 V C -0.480 175.564 176.094 -0.084 0.000 1.054 88 V CA -0.885 61.360 62.300 -0.092 0.000 0.882 88 V CB 2.092 33.868 31.823 -0.078 0.000 1.002 88 V HN 0.747 nan 8.190 nan 0.000 0.424 89 K N 3.265 123.548 120.400 -0.195 0.000 2.435 89 K HA 0.826 5.146 4.320 -0.000 0.000 0.251 89 K C -1.614 174.819 176.600 -0.279 0.000 0.954 89 K CA -0.737 55.503 56.287 -0.079 0.000 0.820 89 K CB 2.472 34.970 32.500 -0.004 0.000 1.292 89 K HN 0.267 nan 8.250 nan 0.000 0.436 90 F N 0.440 120.393 119.950 0.004 0.000 2.518 90 F HA 0.269 4.796 4.527 -0.000 0.000 0.338 90 F C 1.828 177.630 175.800 0.003 0.000 1.065 90 F CA -0.938 57.065 58.000 0.004 0.000 1.012 90 F CB 1.062 40.066 39.000 0.005 0.000 1.297 90 F HN 0.761 nan 8.300 nan 0.000 0.489 91 E N 0.340 120.661 120.200 0.203 0.000 2.152 91 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 91 E C -0.337 176.323 176.600 0.101 0.000 0.983 91 E CA 1.133 57.598 56.400 0.108 0.000 0.818 91 E CB -0.077 29.672 29.700 0.081 0.000 0.758 91 E HN 0.771 nan 8.360 nan 0.000 0.467 92 D N -1.211 119.262 120.400 0.122 0.000 2.798 92 D HA 0.175 4.815 4.640 -0.000 0.000 0.308 92 D C -0.644 175.681 176.300 0.042 0.000 1.187 92 D CA -0.741 53.299 54.000 0.066 0.000 1.033 92 D CB 0.040 40.864 40.800 0.039 0.000 1.445 92 D HN -0.205 nan 8.370 nan 0.000 0.550 93 N N -0.724 117.979 118.700 0.005 0.000 2.392 93 N HA 0.668 5.408 4.740 -0.000 0.000 0.283 93 N C -1.063 174.417 175.510 -0.050 0.000 1.003 93 N CA -0.381 52.651 53.050 -0.030 0.000 0.892 93 N CB 1.792 40.268 38.487 -0.018 0.000 1.193 93 N HN 0.646 nan 8.380 nan 0.000 0.487 94 A N 0.758 123.525 122.820 -0.089 0.000 2.572 94 A HA 0.896 5.216 4.320 -0.000 0.000 0.295 94 A C -1.393 176.136 177.584 -0.093 0.000 1.072 94 A CA -0.607 51.382 52.037 -0.080 0.000 0.691 94 A CB 1.631 20.586 19.000 -0.075 0.000 1.291 94 A HN 0.660 nan 8.150 nan 0.000 0.404 95 A N 0.106 122.881 122.820 -0.075 0.000 2.527 95 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 95 A C -1.398 176.140 177.584 -0.076 0.000 1.117 95 A CA -0.558 51.431 52.037 -0.081 0.000 0.723 95 A CB 1.516 20.469 19.000 -0.077 0.000 1.313 95 A HN 1.540 nan 8.150 nan 0.000 0.411 96 V N 1.912 121.772 119.914 -0.090 0.000 2.444 96 V HA 0.309 4.429 4.120 -0.000 0.000 0.294 96 V C -0.077 175.957 176.094 -0.100 0.000 1.022 96 V CA -0.314 61.936 62.300 -0.083 0.000 0.850 96 V CB 1.309 33.086 31.823 -0.077 0.000 0.992 96 V HN 0.742 nan 8.190 nan 0.000 0.426 97 I N 4.706 125.229 120.570 -0.079 0.000 2.826 97 I HA 0.082 4.252 4.170 -0.000 0.000 0.295 97 I C 0.111 176.171 176.117 -0.095 0.000 1.213 97 I CA 0.796 62.048 61.300 -0.081 0.000 1.436 97 I CB 0.473 38.439 38.000 -0.058 0.000 1.348 97 I HN 0.314 nan 8.210 nan 0.000 0.570 98 V N 5.336 125.182 119.914 -0.114 0.000 3.074 98 V HA 0.356 4.476 4.120 -0.000 0.000 0.314 98 V C -0.583 175.454 176.094 -0.095 0.000 1.117 98 V CA -0.513 61.712 62.300 -0.125 0.000 1.014 98 V CB 2.495 34.193 31.823 -0.210 0.000 1.057 98 V HN 0.962 nan 8.190 nan 0.000 0.438 99 D N 0.423 120.775 120.400 -0.080 0.000 2.588 99 D HA 0.288 4.928 4.640 -0.000 0.000 0.268 99 D C 0.816 177.082 176.300 -0.057 0.000 1.176 99 D CA -0.320 53.646 54.000 -0.057 0.000 1.080 99 D CB 0.546 41.322 40.800 -0.039 0.000 1.186 99 D HN 0.490 nan 8.370 nan 0.000 0.619 100 E N -0.789 119.389 120.200 -0.038 0.000 2.130 100 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 100 E C 1.065 177.648 176.600 -0.029 0.000 0.998 100 E CA 1.164 57.546 56.400 -0.030 0.000 0.806 100 E CB -0.229 29.462 29.700 -0.015 0.000 0.738 100 E HN 0.397 nan 8.360 nan 0.000 0.459 101 N N 0.487 119.173 118.700 -0.024 0.000 2.398 101 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 101 N C -0.371 175.131 175.510 -0.014 0.000 1.122 101 N CA 0.408 53.451 53.050 -0.012 0.000 0.866 101 N CB 0.462 38.946 38.487 -0.005 0.000 0.970 101 N HN 0.228 nan 8.380 nan 0.000 0.462 102 E N -0.026 120.146 120.200 -0.048 0.000 3.057 102 E HA -0.113 4.237 4.350 -0.000 0.000 0.296 102 E C -1.268 175.299 176.600 -0.056 0.000 0.943 102 E CA 0.354 56.706 56.400 -0.080 0.000 0.965 102 E CB -1.378 28.308 29.700 -0.024 0.000 1.485 102 E HN 0.342 nan 8.360 nan 0.000 0.417 103 D N 1.887 122.262 120.400 -0.041 0.000 2.198 103 D HA 0.194 4.834 4.640 -0.000 0.000 0.245 103 D C -2.101 174.173 176.300 -0.044 0.000 1.079 103 D CA -1.627 52.357 54.000 -0.027 0.000 0.854 103 D CB 0.965 41.756 40.800 -0.015 0.000 1.148 103 D HN -0.082 nan 8.370 nan 0.000 0.456 104 P HA -0.061 nan 4.420 nan 0.000 0.261 104 P C 0.733 178.011 177.300 -0.038 0.000 1.173 104 P CA -0.011 63.060 63.100 -0.047 0.000 0.760 104 P CB 1.120 32.799 31.700 -0.035 0.000 0.783 105 R N 2.723 123.197 120.500 -0.043 0.000 2.152 105 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 105 R C 1.152 177.436 176.300 -0.026 0.000 1.117 105 R CA 1.225 57.305 56.100 -0.033 0.000 0.981 105 R CB -0.289 29.989 30.300 -0.036 0.000 0.870 105 R HN 0.637 nan 8.270 nan 0.000 0.451 106 G N -1.688 107.096 108.800 -0.026 0.000 2.535 106 G HA2 0.210 4.170 3.960 -0.000 0.000 0.303 106 G HA3 0.210 4.170 3.960 -0.000 0.000 0.303 106 G C 0.186 175.077 174.900 -0.016 0.000 1.237 106 G CA -0.377 44.711 45.100 -0.020 0.000 0.986 106 G HN 0.104 nan 8.290 nan 0.000 0.494 107 T N -0.241 114.306 114.554 -0.012 0.000 3.039 107 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 107 T C 0.454 175.150 174.700 -0.006 0.000 1.052 107 T CA 0.748 62.843 62.100 -0.008 0.000 1.125 107 T CB 0.051 68.915 68.868 -0.006 0.000 0.908 107 T HN 0.554 nan 8.240 nan 0.000 0.473 108 E N 0.747 120.943 120.200 -0.007 0.000 2.266 108 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 108 E C -1.363 175.233 176.600 -0.007 0.000 0.879 108 E CA -0.571 55.827 56.400 -0.005 0.000 0.762 108 E CB 2.319 32.017 29.700 -0.003 0.000 1.199 108 E HN 0.126 nan 8.360 nan 0.000 0.422 109 L N 2.748 123.968 121.223 -0.004 0.000 2.272 109 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 109 L C -0.166 176.703 176.870 -0.001 0.000 1.032 109 L CA -0.747 54.089 54.840 -0.006 0.000 0.810 109 L CB 0.773 42.830 42.059 -0.004 0.000 1.205 109 L HN 0.330 nan 8.230 nan 0.000 0.422 110 K N 2.822 123.220 120.400 -0.004 0.000 2.234 110 K HA 0.605 4.925 4.320 -0.000 0.000 0.282 110 K C 0.440 177.044 176.600 0.006 0.000 1.039 110 K CA -0.204 56.084 56.287 0.002 0.000 0.928 110 K CB 1.463 33.962 32.500 -0.001 0.000 1.039 110 K HN 0.813 nan 8.250 nan 0.000 0.470 111 G N 3.538 112.348 108.800 0.017 0.000 2.781 111 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.683 111 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.683 111 G C -2.677 172.247 174.900 0.040 0.000 1.390 111 G CA -1.147 43.972 45.100 0.031 0.000 0.850 111 G HN 0.458 nan 8.290 nan 0.000 0.557 112 P HA 0.599 nan 4.420 nan 0.000 0.273 112 P C 0.001 177.353 177.300 0.088 0.000 1.250 112 P CA -0.110 63.052 63.100 0.104 0.000 0.793 112 P CB 0.874 32.673 31.700 0.165 0.000 1.011 113 I N -0.818 119.813 120.570 0.101 0.000 2.894 113 I HA 0.408 4.578 4.170 -0.000 0.000 0.302 113 I C -0.101 176.086 176.117 0.117 0.000 1.188 113 I CA -1.418 59.905 61.300 0.037 0.000 1.014 113 I CB 2.280 40.291 38.000 0.019 0.000 1.242 113 I HN 0.320 nan 8.210 nan 0.000 0.430 114 A N 3.803 126.661 122.820 0.064 0.000 2.401 114 A HA 0.327 4.647 4.320 -0.000 0.000 0.259 114 A C 1.285 178.930 177.584 0.102 0.000 1.103 114 A CA -0.347 51.800 52.037 0.184 0.000 0.789 114 A CB 0.368 19.468 19.000 0.167 0.000 1.035 114 A HN 0.964 nan 8.150 nan 0.000 0.491 115 R N 1.399 121.960 120.500 0.102 0.000 2.091 115 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 115 R C 0.856 177.177 176.300 0.035 0.000 1.136 115 R CA 2.085 58.220 56.100 0.058 0.000 0.959 115 R CB -0.442 29.887 30.300 0.049 0.000 0.856 115 R HN 0.675 nan 8.270 nan 0.000 0.437 116 E N 0.964 121.188 120.200 0.039 0.000 2.171 116 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 116 E C 1.997 178.586 176.600 -0.018 0.000 0.997 116 E CA 1.649 58.055 56.400 0.010 0.000 0.810 116 E CB -0.159 29.555 29.700 0.022 0.000 0.738 116 E HN 0.241 nan 8.360 nan 0.000 0.467 117 V N 0.719 120.640 119.914 0.012 0.000 2.568 117 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 117 V C 2.192 178.281 176.094 -0.009 0.000 1.072 117 V CA 1.599 63.917 62.300 0.031 0.000 1.084 117 V CB -0.985 30.896 31.823 0.096 0.000 0.676 117 V HN 0.351 nan 8.190 nan 0.000 0.469 118 A N -0.481 122.337 122.820 -0.003 0.000 1.865 118 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 118 A C 2.133 179.676 177.584 -0.069 0.000 1.191 118 A CA 1.861 53.892 52.037 -0.010 0.000 0.623 118 A CB -0.616 18.385 19.000 0.002 0.000 0.826 118 A HN 0.568 nan 8.150 nan 0.000 0.444 119 Q N -1.356 118.392 119.800 -0.087 0.000 2.576 119 Q HA -0.100 4.240 4.340 -0.000 0.000 0.218 119 Q C 1.749 177.621 176.000 -0.213 0.000 0.983 119 Q CA 0.850 56.584 55.803 -0.115 0.000 0.920 119 Q CB -0.041 28.644 28.738 -0.088 0.000 0.973 119 Q HN 0.609 nan 8.270 nan 0.000 0.528 120 R N -1.874 118.407 120.500 -0.366 0.000 2.551 120 R HA 0.158 4.498 4.340 -0.000 0.000 0.202 120 R C -0.329 175.505 176.300 -0.778 0.000 0.861 120 R CA 0.081 55.746 56.100 -0.725 0.000 1.018 120 R CB 0.951 30.490 30.300 -1.267 0.000 1.435 120 R HN 0.017 nan 8.270 nan 0.000 0.659 121 F N 0.262 120.201 119.950 -0.018 0.000 2.550 121 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 121 F C 1.280 177.070 175.800 -0.017 0.000 1.219 121 F CA -0.885 57.102 58.000 -0.022 0.000 1.203 121 F CB 1.400 40.382 39.000 -0.030 0.000 1.436 121 F HN 0.075 nan 8.300 nan 0.000 0.541 122 G N 1.272 110.131 108.800 0.098 0.000 2.628 122 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.217 122 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.217 122 G C 1.866 176.806 174.900 0.066 0.000 1.240 122 G CA 1.441 46.575 45.100 0.058 0.000 0.792 122 G HN 0.565 nan 8.290 nan 0.000 0.593 123 S N 0.100 115.839 115.700 0.065 0.000 2.420 123 S HA -0.142 4.328 4.470 -0.000 0.000 0.237 123 S C 2.236 176.862 174.600 0.042 0.000 1.023 123 S CA 1.747 59.973 58.200 0.044 0.000 0.991 123 S CB -0.501 62.719 63.200 0.032 0.000 0.792 123 S HN 0.165 nan 8.310 nan 0.000 0.488 124 V N 2.120 122.076 119.914 0.070 0.000 2.379 124 V HA -0.005 4.115 4.120 -0.000 0.000 0.245 124 V C 3.125 179.250 176.094 0.052 0.000 1.044 124 V CA 1.457 63.789 62.300 0.053 0.000 1.036 124 V CB -1.470 30.401 31.823 0.080 0.000 0.664 124 V HN 0.671 nan 8.190 nan 0.000 0.453 125 A N 0.979 123.840 122.820 0.069 0.000 1.873 125 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 125 A C 2.378 179.982 177.584 0.033 0.000 1.186 125 A CA 1.937 54.003 52.037 0.049 0.000 0.616 125 A CB -0.883 18.145 19.000 0.046 0.000 0.823 125 A HN 0.676 nan 8.150 nan 0.000 0.442 126 S N -0.641 115.077 115.700 0.030 0.000 2.641 126 S HA 0.305 4.775 4.470 -0.000 0.000 0.239 126 S C 1.078 175.689 174.600 0.017 0.000 0.972 126 S CA 0.872 59.084 58.200 0.021 0.000 0.954 126 S CB -0.273 62.938 63.200 0.019 0.000 0.767 126 S HN 0.974 nan 8.310 nan 0.000 0.539 127 A N -0.169 122.662 122.820 0.018 0.000 2.508 127 A HA 0.789 5.109 4.320 -0.000 0.000 0.250 127 A C 0.890 178.481 177.584 0.012 0.000 1.208 127 A CA 0.129 52.173 52.037 0.012 0.000 0.960 127 A CB -0.045 18.959 19.000 0.007 0.000 1.099 127 A HN 0.726 nan 8.150 nan 0.000 0.542 128 A N -0.212 122.618 122.820 0.017 0.000 2.371 128 A HA 0.510 4.830 4.320 -0.000 0.000 0.257 128 A C 1.198 178.793 177.584 0.018 0.000 1.089 128 A CA 0.583 52.631 52.037 0.019 0.000 0.794 128 A CB 0.161 19.176 19.000 0.026 0.000 1.029 128 A HN 0.229 nan 8.150 nan 0.000 0.488 129 T N 1.685 116.250 114.554 0.019 0.000 2.814 129 T HA 0.149 4.499 4.350 -0.000 0.000 0.254 129 T C 0.577 175.291 174.700 0.023 0.000 1.037 129 T CA 1.161 63.272 62.100 0.019 0.000 1.143 129 T CB -0.166 68.712 68.868 0.017 0.000 0.866 129 T HN 0.637 nan 8.240 nan 0.000 0.431 130 M N 0.921 120.540 119.600 0.031 0.000 2.326 130 M HA 0.516 4.996 4.480 -0.000 0.000 0.306 130 M C -1.441 174.889 176.300 0.051 0.000 1.054 130 M CA -0.397 54.926 55.300 0.038 0.000 0.922 130 M CB 2.969 35.595 32.600 0.043 0.000 1.632 130 M HN -0.015 nan 8.290 nan 0.000 0.436 131 I N 3.280 123.879 120.570 0.049 0.000 2.448 131 I HA 0.425 4.595 4.170 -0.000 0.000 0.281 131 I C -0.416 175.741 176.117 0.065 0.000 1.027 131 I CA -0.779 60.557 61.300 0.061 0.000 1.111 131 I CB 1.536 39.563 38.000 0.046 0.000 1.236 131 I HN 0.424 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.973 119.914 0.098 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.347 62.300 0.079 0.000 1.235 132 V CB 0.000 31.871 31.823 0.081 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556