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 1kd1_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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 1.090 121.258 120.200 -0.054 0.000 2.354 2 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 2 E C -0.358 176.207 176.600 -0.058 0.000 1.036 2 E CA -0.243 56.122 56.400 -0.058 0.000 0.876 2 E CB 1.388 31.037 29.700 -0.085 0.000 1.009 2 E HN 0.583 nan 8.360 nan 0.000 0.416 3 A N 4.195 126.993 122.820 -0.037 0.000 2.566 3 A HA -0.093 4.227 4.320 -0.000 0.000 0.245 3 A C 1.061 178.620 177.584 -0.042 0.000 1.056 3 A CA 0.252 52.272 52.037 -0.028 0.000 0.757 3 A CB 0.065 19.054 19.000 -0.018 0.000 0.979 3 A HN 0.820 nan 8.150 nan 0.000 0.508 4 L N 2.670 123.872 121.223 -0.035 0.000 2.275 4 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 4 L C 1.935 178.791 176.870 -0.023 0.000 1.119 4 L CA 1.187 56.004 54.840 -0.039 0.000 0.790 4 L CB -0.380 41.668 42.059 -0.019 0.000 0.919 4 L HN 1.230 nan 8.230 nan 0.000 0.443 5 G N 0.143 108.935 108.800 -0.014 0.000 2.198 5 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.257 5 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.257 5 G C 0.057 174.960 174.900 0.003 0.000 1.042 5 G CA 0.248 45.345 45.100 -0.006 0.000 0.791 5 G HN 0.730 nan 8.290 nan 0.000 0.502 6 A N -0.879 121.946 122.820 0.008 0.000 2.583 6 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 6 A C -1.015 176.581 177.584 0.019 0.000 1.055 6 A CA -0.372 51.675 52.037 0.017 0.000 0.714 6 A CB 1.033 20.049 19.000 0.027 0.000 1.277 6 A HN 0.169 nan 8.150 nan 0.000 0.406 7 D N 1.228 121.641 120.400 0.021 0.000 2.225 7 D HA 0.497 5.137 4.640 -0.000 0.000 0.248 7 D C -0.583 175.734 176.300 0.028 0.000 1.096 7 D CA 0.311 54.324 54.000 0.023 0.000 0.863 7 D CB 1.861 42.672 40.800 0.019 0.000 1.156 7 D HN 0.270 nan 8.370 nan 0.000 0.450 8 V N 2.180 122.111 119.914 0.028 0.000 2.628 8 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 8 V C 0.429 176.538 176.094 0.025 0.000 1.045 8 V CA -0.659 61.659 62.300 0.030 0.000 0.905 8 V CB 2.116 33.957 31.823 0.029 0.000 0.997 8 V HN 0.466 nan 8.190 nan 0.000 0.436 9 T N 3.785 118.354 114.554 0.025 0.000 3.029 9 T HA 0.273 4.623 4.350 -0.000 0.000 0.346 9 T C -0.101 174.606 174.700 0.012 0.000 1.211 9 T CA -0.336 61.775 62.100 0.019 0.000 1.009 9 T CB 0.360 69.240 68.868 0.020 0.000 1.084 9 T HN 0.706 nan 8.240 nan 0.000 0.536 10 Q N 1.440 121.239 119.800 -0.002 0.000 2.436 10 Q HA 0.185 4.525 4.340 -0.000 0.000 0.326 10 Q C 1.344 177.337 176.000 -0.011 0.000 1.079 10 Q CA 0.515 56.306 55.803 -0.020 0.000 1.049 10 Q CB 0.177 28.881 28.738 -0.056 0.000 1.047 10 Q HN 0.787 nan 8.270 nan 0.000 0.386 11 G N 2.750 111.546 108.800 -0.007 0.000 3.159 11 G HA2 0.322 4.282 3.960 -0.000 0.000 0.232 11 G HA3 0.322 4.282 3.960 -0.000 0.000 0.232 11 G C -0.199 174.699 174.900 -0.004 0.000 1.116 11 G CA -0.158 44.944 45.100 0.002 0.000 0.767 11 G HN 0.398 nan 8.290 nan 0.000 0.547 12 L N -0.056 121.155 121.223 -0.019 0.000 2.333 12 L HA 0.673 5.013 4.340 -0.000 0.000 0.263 12 L C -0.578 176.274 176.870 -0.031 0.000 1.014 12 L CA -0.957 53.870 54.840 -0.022 0.000 0.820 12 L CB 2.365 44.405 42.059 -0.031 0.000 1.352 12 L HN -0.005 nan 8.230 nan 0.000 0.421 13 E N 0.321 120.512 120.200 -0.015 0.000 2.392 13 E HA 0.298 4.648 4.350 -0.000 0.000 0.269 13 E C -1.354 175.233 176.600 -0.021 0.000 0.924 13 E CA -1.124 55.273 56.400 -0.005 0.000 0.784 13 E CB 2.890 32.624 29.700 0.057 0.000 1.292 13 E HN 0.341 nan 8.360 nan 0.000 0.447 14 K N 0.249 120.633 120.400 -0.026 0.000 2.472 14 K HA 0.092 4.412 4.320 -0.000 0.000 0.280 14 K C 0.615 177.186 176.600 -0.048 0.000 1.028 14 K CA 1.381 57.647 56.287 -0.035 0.000 1.045 14 K CB -0.076 32.405 32.500 -0.033 0.000 0.902 14 K HN 0.763 nan 8.250 nan 0.000 0.478 15 G N 2.229 111.006 108.800 -0.038 0.000 2.195 15 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 15 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 15 G C -0.148 174.736 174.900 -0.025 0.000 0.990 15 G CA 0.082 45.159 45.100 -0.038 0.000 0.639 15 G HN 0.619 nan 8.290 nan 0.000 0.514 16 S N 0.787 116.475 115.700 -0.021 0.000 2.564 16 S HA 0.567 5.037 4.470 -0.000 0.000 0.278 16 S C 0.507 175.097 174.600 -0.016 0.000 1.333 16 S CA -0.106 58.086 58.200 -0.014 0.000 1.048 16 S CB 0.975 64.167 63.200 -0.013 0.000 0.900 16 S HN 0.408 nan 8.310 nan 0.000 0.505 17 L N 4.948 126.164 121.223 -0.012 0.000 2.264 17 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 17 L C 0.125 176.987 176.870 -0.013 0.000 1.044 17 L CA -0.390 54.442 54.840 -0.013 0.000 0.807 17 L CB 0.313 42.366 42.059 -0.009 0.000 1.192 17 L HN 0.627 nan 8.230 nan 0.000 0.425 18 I N -1.086 119.473 120.570 -0.018 0.000 3.206 18 I HA 0.612 4.782 4.170 -0.000 0.000 0.313 18 I C -0.215 175.889 176.117 -0.022 0.000 1.103 18 I CA -0.738 60.549 61.300 -0.021 0.000 0.985 18 I CB 2.263 40.246 38.000 -0.029 0.000 1.240 18 I HN 0.233 nan 8.210 nan 0.000 0.464 19 T N 1.432 115.972 114.554 -0.024 0.000 2.889 19 T HA 0.181 4.531 4.350 -0.000 0.000 0.291 19 T C -0.470 174.211 174.700 -0.031 0.000 0.995 19 T CA -0.221 61.865 62.100 -0.022 0.000 1.092 19 T CB 0.895 69.753 68.868 -0.017 0.000 0.954 19 T HN 0.659 nan 8.240 nan 0.000 0.506 20 C N 4.278 123.561 119.300 -0.027 0.000 2.168 20 C HA 0.631 5.091 4.460 -0.000 0.000 0.333 20 C C 1.152 176.124 174.990 -0.029 0.000 1.106 20 C CA -0.942 58.057 59.018 -0.032 0.000 1.574 20 C CB -2.272 25.451 27.740 -0.028 0.000 2.055 20 C HN 0.944 nan 8.230 nan 0.000 0.473 21 A N 5.391 128.190 122.820 -0.035 0.000 3.063 21 A HA 0.495 4.815 4.320 -0.000 0.000 0.263 21 A C 0.043 177.611 177.584 -0.027 0.000 1.736 21 A CA 0.129 52.148 52.037 -0.030 0.000 1.408 21 A CB -0.560 18.418 19.000 -0.037 0.000 1.108 21 A HN 1.017 nan 8.150 nan 0.000 0.621 22 D N -1.254 119.132 120.400 -0.023 0.000 2.725 22 D HA 0.062 4.702 4.640 -0.000 0.000 0.292 22 D C -0.497 175.793 176.300 -0.017 0.000 1.288 22 D CA -0.490 53.498 54.000 -0.020 0.000 0.784 22 D CB 0.035 40.819 40.800 -0.027 0.000 1.308 22 D HN 0.025 nan 8.370 nan 0.000 0.429 23 N N -0.747 117.944 118.700 -0.014 0.000 2.380 23 N HA 0.040 4.780 4.740 -0.000 0.000 0.255 23 N C 0.636 176.139 175.510 -0.013 0.000 1.158 23 N CA 0.190 53.233 53.050 -0.012 0.000 0.878 23 N CB -0.042 38.440 38.487 -0.009 0.000 1.138 23 N HN 0.534 nan 8.380 nan 0.000 0.509 24 T N -4.013 110.530 114.554 -0.017 0.000 2.951 24 T HA 0.183 4.533 4.350 -0.000 0.000 0.268 24 T C 1.485 176.176 174.700 -0.015 0.000 1.073 24 T CA 1.162 63.251 62.100 -0.018 0.000 1.134 24 T CB -0.236 68.618 68.868 -0.023 0.000 0.884 24 T HN 0.411 nan 8.240 nan 0.000 0.479 25 G N 0.697 109.489 108.800 -0.014 0.000 2.192 25 G HA2 0.142 4.102 3.960 -0.000 0.000 0.193 25 G HA3 0.142 4.102 3.960 -0.000 0.000 0.193 25 G C 0.100 174.993 174.900 -0.013 0.000 0.999 25 G CA -0.248 44.844 45.100 -0.012 0.000 0.659 25 G HN 1.102 nan 8.290 nan 0.000 0.503 26 A N 0.179 122.989 122.820 -0.016 0.000 2.260 26 A HA 0.841 5.161 4.320 -0.000 0.000 0.314 26 A C 1.019 178.593 177.584 -0.017 0.000 1.257 26 A CA 0.025 52.052 52.037 -0.017 0.000 0.871 26 A CB 0.660 19.648 19.000 -0.021 0.000 1.166 26 A HN 0.318 nan 8.150 nan 0.000 0.522 27 R N 1.197 121.689 120.500 -0.014 0.000 2.072 27 R HA 0.127 4.467 4.340 -0.000 0.000 0.214 27 R C 0.374 176.665 176.300 -0.015 0.000 1.168 27 R CA 0.566 56.658 56.100 -0.013 0.000 1.020 27 R CB 0.192 30.486 30.300 -0.010 0.000 0.914 27 R HN 0.812 nan 8.270 nan 0.000 0.449 28 E N 1.386 121.577 120.200 -0.014 0.000 2.151 28 E HA 0.318 4.668 4.350 -0.000 0.000 0.275 28 E C -1.172 175.417 176.600 -0.018 0.000 0.936 28 E CA -0.296 56.095 56.400 -0.015 0.000 0.777 28 E CB 0.998 30.691 29.700 -0.012 0.000 1.108 28 E HN 0.044 nan 8.360 nan 0.000 0.401 29 L N 3.983 125.193 121.223 -0.021 0.000 2.331 29 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 29 L C -0.112 176.745 176.870 -0.022 0.000 1.022 29 L CA -0.892 53.934 54.840 -0.024 0.000 0.812 29 L CB 1.669 43.710 42.059 -0.031 0.000 1.257 29 L HN 0.436 nan 8.230 nan 0.000 0.435 30 K N 2.214 122.601 120.400 -0.021 0.000 2.394 30 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 30 K C -1.029 175.558 176.600 -0.022 0.000 0.967 30 K CA -0.616 55.658 56.287 -0.020 0.000 0.855 30 K CB 1.639 34.129 32.500 -0.018 0.000 1.101 30 K HN 0.364 nan 8.250 nan 0.000 0.433 31 V N 6.547 126.447 119.914 -0.024 0.000 2.673 31 V HA -0.001 4.119 4.120 -0.000 0.000 0.303 31 V C 1.274 177.355 176.094 -0.020 0.000 1.046 31 V CA 0.542 62.827 62.300 -0.024 0.000 1.126 31 V CB 0.711 32.517 31.823 -0.028 0.000 0.934 31 V HN 0.842 nan 8.190 nan 0.000 0.487 32 I N 1.693 122.255 120.570 -0.013 0.000 4.338 32 I HA 0.180 4.350 4.170 -0.000 0.000 0.315 32 I C 0.610 176.730 176.117 0.004 0.000 1.262 32 I CA 0.523 61.819 61.300 -0.008 0.000 1.298 32 I CB 0.877 38.873 38.000 -0.005 0.000 1.257 32 I HN 0.657 nan 8.210 nan 0.000 0.444 33 S N -0.272 115.435 115.700 0.012 0.000 2.587 33 S HA 0.477 4.947 4.470 -0.000 0.000 0.269 33 S C -0.921 173.704 174.600 0.041 0.000 1.154 33 S CA -0.521 57.700 58.200 0.035 0.000 0.824 33 S CB 2.971 66.198 63.200 0.045 0.000 1.118 33 S HN -0.192 nan 8.310 nan 0.000 0.462 34 V N 2.321 122.278 119.914 0.072 0.000 2.350 34 V HA 0.360 4.480 4.120 -0.000 0.000 0.285 34 V C -0.084 176.106 176.094 0.160 0.000 1.014 34 V CA -0.652 61.698 62.300 0.082 0.000 0.831 34 V CB 0.853 32.664 31.823 -0.019 0.000 1.000 34 V HN 0.979 nan 8.190 nan 0.000 0.433 35 H N 3.907 123.018 119.070 0.069 0.000 3.092 35 H HA 0.236 4.792 4.556 0.000 0.000 0.332 35 H C 1.440 176.837 175.328 0.114 0.000 1.029 35 H CA 1.956 58.051 56.048 0.078 0.000 1.376 35 H CB 0.665 30.464 29.762 0.061 0.000 1.329 35 H HN 1.078 nan 8.280 nan 0.000 0.598 36 G N 3.261 111.809 108.800 -0.420 0.000 2.280 36 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.282 36 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.282 36 G C -0.150 174.753 174.900 0.006 0.000 1.000 36 G CA 0.957 45.928 45.100 -0.216 0.000 0.751 36 G HN 0.776 nan 8.290 nan 0.000 0.515 37 Y N 1.430 121.698 120.300 -0.055 0.000 2.323 37 Y HA 0.576 5.126 4.550 0.000 0.000 0.331 37 Y C 0.286 176.175 175.900 -0.019 0.000 1.092 37 Y CA -0.943 57.149 58.100 -0.015 0.000 1.150 37 Y CB 1.700 40.167 38.460 0.010 0.000 1.200 37 Y HN 0.541 nan 8.280 nan 0.000 0.472 38 S N 3.854 119.016 115.700 -0.897 0.000 2.547 38 S HA 0.823 5.293 4.470 -0.000 0.000 0.281 38 S C -0.213 173.770 174.600 -1.028 0.000 1.118 38 S CA -0.218 57.586 58.200 -0.660 0.000 0.947 38 S CB 1.475 64.485 63.200 -0.316 0.000 1.053 38 S HN 1.040 nan 8.310 nan 0.000 0.482 39 G N 0.833 109.269 108.800 -0.607 0.000 3.182 39 G HA2 0.698 4.658 3.960 -0.000 0.000 0.167 39 G HA3 0.698 4.658 3.960 -0.000 0.000 0.167 39 G C -0.301 174.528 174.900 -0.118 0.000 1.537 39 G CA -0.180 44.747 45.100 -0.289 0.000 1.046 39 G HN 1.113 nan 8.290 nan 0.000 0.580 40 T N -1.227 113.317 114.554 -0.017 0.000 2.886 40 T HA 0.366 4.716 4.350 -0.000 0.000 0.330 40 T C -0.953 173.757 174.700 0.017 0.000 1.488 40 T CA -0.635 61.459 62.100 -0.010 0.000 1.054 40 T CB 1.384 70.251 68.868 -0.002 0.000 1.348 40 T HN 0.575 nan 8.240 nan 0.000 0.489 41 K N 2.672 123.079 120.400 0.010 0.000 2.548 41 K HA -0.127 4.193 4.320 -0.000 0.000 0.277 41 K C 0.706 177.325 176.600 0.032 0.000 1.001 41 K CA 1.182 57.482 56.287 0.020 0.000 1.102 41 K CB 0.035 32.542 32.500 0.012 0.000 0.848 41 K HN 0.691 nan 8.250 nan 0.000 0.487 42 N N 0.577 119.307 118.700 0.049 0.000 2.946 42 N HA -0.267 4.473 4.740 -0.000 0.000 0.228 42 N C -0.212 175.350 175.510 0.086 0.000 0.873 42 N CA 1.465 54.554 53.050 0.065 0.000 1.029 42 N CB -0.865 37.640 38.487 0.030 0.000 1.047 42 N HN 0.725 nan 8.380 nan 0.000 0.612 43 R N 1.817 122.366 120.500 0.082 0.000 2.370 43 R HA 0.105 4.445 4.340 -0.000 0.000 0.309 43 R C -0.329 176.106 176.300 0.225 0.000 1.059 43 R CA -0.045 56.112 56.100 0.095 0.000 0.981 43 R CB 0.180 30.540 30.300 0.099 0.000 0.972 43 R HN 0.266 nan 8.270 nan 0.000 0.437 44 H N 5.589 124.696 119.070 0.062 0.000 2.848 44 H HA 0.085 4.641 4.556 -0.000 0.000 0.317 44 H C -1.715 173.658 175.328 0.075 0.000 1.046 44 H CA -1.842 54.239 56.048 0.055 0.000 1.470 44 H CB 0.610 30.387 29.762 0.025 0.000 1.483 44 H HN 0.496 nan 8.280 nan 0.000 0.548 45 P HA -0.048 nan 4.420 nan 0.000 0.262 45 P C -0.768 176.451 177.300 -0.134 0.000 1.199 45 P CA 0.186 63.383 63.100 0.161 0.000 0.763 45 P CB 0.625 32.453 31.700 0.215 0.000 0.790 46 K N 2.387 122.524 120.400 -0.438 0.000 2.123 46 K HA 0.832 5.152 4.320 -0.000 0.000 0.259 46 K C -0.833 175.539 176.600 -0.380 0.000 0.960 46 K CA -1.108 54.985 56.287 -0.325 0.000 0.872 46 K CB 1.875 34.257 32.500 -0.198 0.000 1.079 46 K HN 0.378 nan 8.250 nan 0.000 0.440 47 A N 1.373 124.079 122.820 -0.190 0.000 2.475 47 A HA 0.834 5.154 4.320 -0.000 0.000 0.301 47 A C -0.710 176.830 177.584 -0.074 0.000 1.059 47 A CA -0.372 51.584 52.037 -0.136 0.000 0.710 47 A CB 1.983 20.924 19.000 -0.100 0.000 1.288 47 A HN 0.918 nan 8.150 nan 0.000 0.408 48 G N -0.460 108.312 108.800 -0.046 0.000 2.870 48 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 48 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 48 G C -0.919 173.975 174.900 -0.009 0.000 1.324 48 G CA -0.896 44.190 45.100 -0.023 0.000 0.808 48 G HN 0.808 nan 8.290 nan 0.000 0.535 49 L N 0.869 122.089 121.223 -0.006 0.000 2.578 49 L HA 0.287 4.627 4.340 -0.000 0.000 0.279 49 L C 1.673 178.564 176.870 0.036 0.000 1.227 49 L CA 1.871 56.708 54.840 -0.006 0.000 0.900 49 L CB 0.579 42.635 42.059 -0.005 0.000 1.144 49 L HN 1.419 nan 8.230 nan 0.000 0.496 50 G N 2.168 111.016 108.800 0.079 0.000 2.179 50 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 50 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 50 G C 0.063 175.099 174.900 0.226 0.000 0.977 50 G CA -0.033 45.161 45.100 0.158 0.000 0.641 50 G HN 0.633 nan 8.290 nan 0.000 0.533 51 D N 0.253 120.738 120.400 0.142 0.000 2.225 51 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 51 D C 0.303 176.664 176.300 0.102 0.000 1.052 51 D CA -0.124 53.955 54.000 0.133 0.000 0.909 51 D CB 1.420 42.255 40.800 0.058 0.000 1.186 51 D HN 0.313 nan 8.370 nan 0.000 0.431 52 K N 2.564 123.023 120.400 0.099 0.000 2.253 52 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 52 K C -0.301 176.312 176.600 0.021 0.000 1.053 52 K CA -0.512 55.751 56.287 -0.040 0.000 0.892 52 K CB 0.412 32.836 32.500 -0.128 0.000 1.102 52 K HN 0.479 nan 8.250 nan 0.000 0.469 53 I N -0.098 120.459 120.570 -0.022 0.000 2.797 53 I HA 0.486 4.656 4.170 -0.000 0.000 0.307 53 I C -0.475 175.638 176.117 -0.007 0.000 1.033 53 I CA -0.821 60.482 61.300 0.004 0.000 1.071 53 I CB 2.247 40.237 38.000 -0.018 0.000 1.255 53 I HN 0.301 nan 8.210 nan 0.000 0.445 54 T N 3.309 117.870 114.554 0.012 0.000 2.909 54 T HA 0.651 5.001 4.350 -0.000 0.000 0.286 54 T C -0.191 174.503 174.700 -0.011 0.000 1.002 54 T CA -0.296 61.806 62.100 0.003 0.000 1.074 54 T CB 1.655 70.535 68.868 0.019 0.000 0.984 54 T HN 0.464 nan 8.240 nan 0.000 0.495 55 V N 1.628 121.530 119.914 -0.019 0.000 3.181 55 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 55 V C -0.503 175.579 176.094 -0.020 0.000 1.214 55 V CA -1.107 61.180 62.300 -0.022 0.000 1.053 55 V CB 2.447 34.251 31.823 -0.032 0.000 1.069 55 V HN 0.988 nan 8.190 nan 0.000 0.441 56 S N 0.159 115.847 115.700 -0.019 0.000 2.542 56 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 56 S C -1.007 173.582 174.600 -0.018 0.000 1.089 56 S CA -0.704 57.486 58.200 -0.017 0.000 0.961 56 S CB 1.820 65.011 63.200 -0.014 0.000 1.062 56 S HN 0.586 nan 8.310 nan 0.000 0.483 57 V N 3.652 123.556 119.914 -0.017 0.000 2.408 57 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 57 V C 1.097 177.183 176.094 -0.014 0.000 1.047 57 V CA -0.083 62.207 62.300 -0.017 0.000 0.937 57 V CB 0.435 32.248 31.823 -0.017 0.000 0.999 57 V HN 1.143 nan 8.190 nan 0.000 0.472 58 T N 4.047 118.592 114.554 -0.014 0.000 2.901 58 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 58 T C 0.659 175.353 174.700 -0.010 0.000 1.035 58 T CA 0.893 62.986 62.100 -0.012 0.000 1.142 58 T CB 0.121 68.982 68.868 -0.012 0.000 0.869 58 T HN 0.532 nan 8.240 nan 0.000 0.442 59 K N 0.012 120.406 120.400 -0.011 0.000 2.385 59 K HA 0.629 4.949 4.320 -0.000 0.000 0.248 59 K C -0.169 176.425 176.600 -0.010 0.000 0.955 59 K CA -0.693 55.588 56.287 -0.009 0.000 0.816 59 K CB 2.485 34.980 32.500 -0.008 0.000 1.250 59 K HN 0.326 nan 8.250 nan 0.000 0.434 60 G N 0.028 108.823 108.800 -0.009 0.000 2.302 60 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.276 60 G HA3 -0.079 3.881 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 -0.687 44.408 45.100 -0.009 0.000 0.988 60 G HN 0.641 nan 8.290 nan 0.000 0.479 61 T N -0.073 114.476 114.554 -0.009 0.000 2.934 61 T HA 0.414 4.764 4.350 -0.000 0.000 0.306 61 T C -1.022 173.674 174.700 -0.008 0.000 1.042 61 T CA 0.138 62.234 62.100 -0.008 0.000 1.145 61 T CB 1.330 70.193 68.868 -0.008 0.000 0.982 61 T HN 0.276 nan 8.240 nan 0.000 0.544 62 P HA -0.170 nan 4.420 nan 0.000 0.216 62 P C 1.602 178.898 177.300 -0.007 0.000 1.154 62 P CA 1.171 64.267 63.100 -0.006 0.000 0.865 62 P CB 0.092 31.789 31.700 -0.005 0.000 0.789 63 E N -1.607 118.589 120.200 -0.007 0.000 2.204 63 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 63 E C 1.796 178.391 176.600 -0.009 0.000 0.989 63 E CA 1.009 57.405 56.400 -0.008 0.000 0.824 63 E CB -0.393 29.303 29.700 -0.007 0.000 0.756 63 E HN 0.291 nan 8.360 nan 0.000 0.477 64 M N 0.049 119.643 119.600 -0.010 0.000 2.435 64 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 64 M C 1.067 177.359 176.300 -0.012 0.000 1.104 64 M CA 0.314 55.607 55.300 -0.012 0.000 1.140 64 M CB -0.332 32.260 32.600 -0.013 0.000 1.372 64 M HN -0.125 nan 8.290 nan 0.000 0.456 65 R N 0.920 121.414 120.500 -0.010 0.000 2.640 65 R HA -0.006 4.334 4.340 -0.000 0.000 0.270 65 R C 0.531 176.825 176.300 -0.010 0.000 1.024 65 R CA 0.472 56.566 56.100 -0.010 0.000 1.085 65 R CB 0.383 30.677 30.300 -0.009 0.000 0.963 65 R HN 0.284 nan 8.270 nan 0.000 0.426 66 R N 0.069 120.563 120.500 -0.010 0.000 3.977 66 R HA -0.242 4.098 4.340 -0.000 0.000 0.428 66 R C -0.441 175.853 176.300 -0.010 0.000 1.079 66 R CA 1.251 57.345 56.100 -0.010 0.000 1.269 66 R CB -1.010 29.285 30.300 -0.008 0.000 1.856 66 R HN 0.703 nan 8.270 nan 0.000 0.551 67 Q N 0.904 120.698 119.800 -0.011 0.000 2.327 67 Q HA 0.323 4.663 4.340 -0.000 0.000 0.254 67 Q C -0.230 175.762 176.000 -0.013 0.000 0.952 67 Q CA -0.094 55.702 55.803 -0.012 0.000 0.884 67 Q CB 1.729 30.459 28.738 -0.013 0.000 1.224 67 Q HN -0.076 nan 8.270 nan 0.000 0.422 68 V N 5.480 125.386 119.914 -0.012 0.000 2.320 68 V HA 0.269 4.389 4.120 -0.000 0.000 0.265 68 V C -0.002 176.084 176.094 -0.014 0.000 1.048 68 V CA -0.013 62.280 62.300 -0.012 0.000 0.865 68 V CB -0.000 31.818 31.823 -0.008 0.000 1.043 68 V HN 0.566 nan 8.190 nan 0.000 0.474 69 L N 3.283 124.495 121.223 -0.020 0.000 2.267 69 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 69 L C -0.021 176.829 176.870 -0.032 0.000 1.021 69 L CA -0.878 53.946 54.840 -0.027 0.000 0.861 69 L CB 1.675 43.715 42.059 -0.032 0.000 1.443 69 L HN 0.407 nan 8.230 nan 0.000 0.475 70 E N -0.581 119.591 120.200 -0.046 0.000 2.235 70 E HA 0.794 5.144 4.350 -0.000 0.000 0.265 70 E C -1.283 175.261 176.600 -0.094 0.000 0.940 70 E CA -0.499 55.863 56.400 -0.063 0.000 0.819 70 E CB 2.262 31.920 29.700 -0.070 0.000 1.206 70 E HN 0.646 nan 8.360 nan 0.000 0.409 71 A N 1.493 124.240 122.820 -0.121 0.000 2.515 71 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 71 A C -1.683 175.768 177.584 -0.221 0.000 1.179 71 A CA -0.568 51.376 52.037 -0.154 0.000 0.656 71 A CB 1.410 20.346 19.000 -0.106 0.000 1.306 71 A HN 0.346 nan 8.150 nan 0.000 0.459 72 V N 0.175 119.950 119.914 -0.232 0.000 2.760 72 V HA 0.442 4.562 4.120 -0.000 0.000 0.309 72 V C -0.598 175.421 176.094 -0.125 0.000 1.077 72 V CA -0.614 61.532 62.300 -0.257 0.000 0.910 72 V CB 1.913 33.436 31.823 -0.500 0.000 1.008 72 V HN 0.762 nan 8.190 nan 0.000 0.424 73 V N 5.531 125.407 119.914 -0.065 0.000 2.415 73 V HA 0.119 4.239 4.120 -0.000 0.000 0.267 73 V C 0.850 176.907 176.094 -0.062 0.000 1.042 73 V CA 0.309 62.573 62.300 -0.059 0.000 1.000 73 V CB 1.165 32.965 31.823 -0.039 0.000 1.015 73 V HN 0.735 nan 8.190 nan 0.000 0.478 74 V N 5.470 125.316 119.914 -0.113 0.000 3.565 74 V HA 0.279 4.399 4.120 -0.000 0.000 0.260 74 V C 0.805 176.683 176.094 -0.361 0.000 1.231 74 V CA 0.732 62.938 62.300 -0.158 0.000 1.100 74 V CB -0.153 31.595 31.823 -0.124 0.000 0.807 74 V HN 0.840 nan 8.190 nan 0.000 0.454 75 R N 0.252 120.517 120.500 -0.391 0.000 2.629 75 R HA 0.585 4.925 4.340 -0.000 0.000 0.266 75 R C -1.474 174.629 176.300 -0.328 0.000 1.051 75 R CA -0.519 55.161 56.100 -0.700 0.000 0.895 75 R CB 2.184 32.077 30.300 -0.679 0.000 1.246 75 R HN 0.391 nan 8.270 nan 0.000 0.459 76 Q N 1.126 120.797 119.800 -0.214 0.000 2.435 76 Q HA 0.442 4.782 4.340 -0.000 0.000 0.282 76 Q C -0.356 175.732 176.000 0.146 0.000 1.020 76 Q CA -1.095 54.705 55.803 -0.004 0.000 0.820 76 Q CB 2.193 30.931 28.738 -0.000 0.000 1.436 76 Q HN 0.456 nan 8.270 nan 0.000 0.395 77 R N 0.379 120.943 120.500 0.106 0.000 2.115 77 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 77 R C 0.274 176.633 176.300 0.098 0.000 1.100 77 R CA 0.723 56.892 56.100 0.115 0.000 0.980 77 R CB -0.059 30.282 30.300 0.068 0.000 0.875 77 R HN 0.450 nan 8.270 nan 0.000 0.445 78 K N 1.918 122.363 120.400 0.076 0.000 2.382 78 K HA 0.084 4.404 4.320 -0.000 0.000 0.275 78 K C -2.436 174.212 176.600 0.080 0.000 1.009 78 K CA -1.713 54.610 56.287 0.060 0.000 0.970 78 K CB 0.563 33.087 32.500 0.040 0.000 0.934 78 K HN -0.228 nan 8.250 nan 0.000 0.479 79 P HA 0.148 nan 4.420 nan 0.000 0.272 79 P C -0.914 176.421 177.300 0.059 0.000 1.230 79 P CA -0.123 63.009 63.100 0.054 0.000 0.788 79 P CB 0.402 32.118 31.700 0.026 0.000 0.949 80 I N -2.317 118.290 120.570 0.061 0.000 2.769 80 I HA 0.635 4.805 4.170 -0.000 0.000 0.298 80 I C -0.770 175.370 176.117 0.039 0.000 1.128 80 I CA -1.432 59.903 61.300 0.058 0.000 1.031 80 I CB 2.888 40.940 38.000 0.088 0.000 1.235 80 I HN 0.110 nan 8.210 nan 0.000 0.423 81 R N 4.710 125.228 120.500 0.030 0.000 2.294 81 R HA 0.554 4.894 4.340 -0.000 0.000 0.319 81 R C -0.796 175.516 176.300 0.019 0.000 0.984 81 R CA -0.583 55.529 56.100 0.020 0.000 0.861 81 R CB 1.219 31.529 30.300 0.015 0.000 1.104 81 R HN 0.769 nan 8.270 nan 0.000 0.451 82 R N 4.403 124.912 120.500 0.015 0.000 2.536 82 R HA 0.228 4.568 4.340 -0.000 0.000 0.279 82 R C -1.722 174.582 176.300 0.008 0.000 1.001 82 R CA -2.008 54.100 56.100 0.013 0.000 1.027 82 R CB 1.025 31.332 30.300 0.011 0.000 1.096 82 R HN 0.499 nan 8.270 nan 0.000 0.502 83 P HA -0.279 nan 4.420 nan 0.000 0.222 83 P C 0.398 177.700 177.300 0.003 0.000 1.155 83 P CA 1.599 64.701 63.100 0.004 0.000 0.890 83 P CB 0.065 31.767 31.700 0.003 0.000 0.790 84 D N -1.961 118.440 120.400 0.002 0.000 2.323 84 D HA 0.038 4.678 4.640 -0.000 0.000 0.239 84 D C 1.409 177.708 176.300 -0.001 0.000 1.129 84 D CA 0.622 54.622 54.000 -0.000 0.000 0.865 84 D CB -0.944 39.855 40.800 -0.002 0.000 0.913 84 D HN 0.294 nan 8.370 nan 0.000 0.517 85 G N 0.120 108.920 108.800 0.001 0.000 2.284 85 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 85 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 85 G C 0.612 175.511 174.900 -0.001 0.000 0.997 85 G CA 0.653 45.754 45.100 0.001 0.000 0.621 85 G HN 0.506 nan 8.290 nan 0.000 0.534 86 T N 2.737 117.289 114.554 -0.004 0.000 2.900 86 T HA 0.515 4.865 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 -0.019 62.076 62.100 -0.008 0.000 1.105 86 T CB 1.007 69.867 68.868 -0.013 0.000 0.979 86 T HN 0.324 nan 8.240 nan 0.000 0.544 87 R N 1.086 121.579 120.500 -0.012 0.000 2.540 87 R HA 0.702 5.042 4.340 -0.000 0.000 0.287 87 R C -0.970 175.314 176.300 -0.027 0.000 0.980 87 R CA -0.703 55.391 56.100 -0.009 0.000 0.966 87 R CB 1.465 31.762 30.300 -0.006 0.000 1.106 87 R HN 0.392 nan 8.270 nan 0.000 0.480 88 V N 2.682 122.583 119.914 -0.021 0.000 2.709 88 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 88 V C -0.405 175.652 176.094 -0.063 0.000 1.062 88 V CA -0.863 61.390 62.300 -0.078 0.000 0.901 88 V CB 2.264 34.045 31.823 -0.071 0.000 1.003 88 V HN 0.761 nan 8.190 nan 0.000 0.425 89 K N 2.907 123.202 120.400 -0.176 0.000 2.508 89 K HA 0.783 5.103 4.320 -0.000 0.000 0.260 89 K C -1.759 174.680 176.600 -0.269 0.000 0.949 89 K CA -0.729 55.522 56.287 -0.060 0.000 0.834 89 K CB 2.395 34.896 32.500 0.001 0.000 1.365 89 K HN 0.281 nan 8.250 nan 0.000 0.437 90 F N 0.437 120.390 119.950 0.004 0.000 2.572 90 F HA 0.289 4.816 4.527 -0.000 0.000 0.342 90 F C 1.760 177.561 175.800 0.003 0.000 1.064 90 F CA -0.975 57.028 58.000 0.004 0.000 1.008 90 F CB 1.034 40.037 39.000 0.005 0.000 1.303 90 F HN 0.756 nan 8.300 nan 0.000 0.492 91 E N 0.408 120.732 120.200 0.205 0.000 2.285 91 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 91 E C -0.509 176.151 176.600 0.099 0.000 0.997 91 E CA 0.908 57.373 56.400 0.109 0.000 0.845 91 E CB -0.132 29.617 29.700 0.081 0.000 0.782 91 E HN 0.773 nan 8.360 nan 0.000 0.491 92 D N -1.272 119.202 120.400 0.124 0.000 2.759 92 D HA 0.155 4.795 4.640 -0.000 0.000 0.321 92 D C -0.727 175.597 176.300 0.041 0.000 1.267 92 D CA -0.722 53.317 54.000 0.066 0.000 0.933 92 D CB -0.031 40.793 40.800 0.041 0.000 1.431 92 D HN -0.196 nan 8.370 nan 0.000 0.504 93 N N -0.667 118.036 118.700 0.004 0.000 2.400 93 N HA 0.682 5.422 4.740 -0.000 0.000 0.288 93 N C -0.988 174.492 175.510 -0.049 0.000 1.024 93 N CA -0.395 52.637 53.050 -0.030 0.000 0.894 93 N CB 1.895 40.370 38.487 -0.019 0.000 1.173 93 N HN 0.657 nan 8.380 nan 0.000 0.487 94 A N 0.654 123.421 122.820 -0.088 0.000 2.594 94 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 94 A C -1.493 176.036 177.584 -0.093 0.000 1.071 94 A CA -0.628 51.360 52.037 -0.081 0.000 0.685 94 A CB 1.659 20.611 19.000 -0.079 0.000 1.285 94 A HN 0.677 nan 8.150 nan 0.000 0.405 95 A N 0.182 122.957 122.820 -0.074 0.000 2.539 95 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 95 A C -1.393 176.146 177.584 -0.074 0.000 1.073 95 A CA -0.515 51.475 52.037 -0.079 0.000 0.700 95 A CB 1.575 20.531 19.000 -0.074 0.000 1.296 95 A HN 1.538 nan 8.150 nan 0.000 0.405 96 V N 2.656 122.517 119.914 -0.088 0.000 2.378 96 V HA 0.301 4.421 4.120 -0.000 0.000 0.288 96 V C 0.049 176.083 176.094 -0.100 0.000 1.016 96 V CA -0.331 61.919 62.300 -0.083 0.000 0.840 96 V CB 1.207 32.985 31.823 -0.076 0.000 0.994 96 V HN 0.750 nan 8.190 nan 0.000 0.431 97 I N 4.853 125.376 120.570 -0.079 0.000 2.826 97 I HA 0.062 4.232 4.170 -0.000 0.000 0.295 97 I C 0.143 176.202 176.117 -0.095 0.000 1.213 97 I CA 0.814 62.065 61.300 -0.081 0.000 1.436 97 I CB 0.439 38.404 38.000 -0.058 0.000 1.348 97 I HN 0.318 nan 8.210 nan 0.000 0.570 98 V N 5.567 125.412 119.914 -0.116 0.000 3.074 98 V HA 0.360 4.480 4.120 -0.000 0.000 0.314 98 V C -0.486 175.551 176.094 -0.096 0.000 1.117 98 V CA -0.493 61.731 62.300 -0.127 0.000 1.014 98 V CB 2.474 34.167 31.823 -0.217 0.000 1.057 98 V HN 0.959 nan 8.190 nan 0.000 0.438 99 D N 0.251 120.603 120.400 -0.080 0.000 2.595 99 D HA 0.281 4.921 4.640 -0.000 0.000 0.268 99 D C 0.792 177.058 176.300 -0.057 0.000 1.181 99 D CA -0.316 53.650 54.000 -0.056 0.000 1.085 99 D CB 0.492 41.269 40.800 -0.038 0.000 1.186 99 D HN 0.484 nan 8.370 nan 0.000 0.621 100 E N -0.827 119.351 120.200 -0.037 0.000 2.118 100 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 100 E C 1.070 177.653 176.600 -0.027 0.000 0.992 100 E CA 1.050 57.433 56.400 -0.029 0.000 0.804 100 E CB -0.218 29.474 29.700 -0.014 0.000 0.741 100 E HN 0.378 nan 8.360 nan 0.000 0.458 101 N N 0.524 119.211 118.700 -0.023 0.000 2.412 101 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 101 N C -0.356 175.147 175.510 -0.012 0.000 1.101 101 N CA 0.409 53.453 53.050 -0.010 0.000 0.881 101 N CB 0.461 38.946 38.487 -0.004 0.000 0.969 101 N HN 0.215 nan 8.380 nan 0.000 0.459 102 E N 0.038 120.210 120.200 -0.047 0.000 3.169 102 E HA -0.110 4.240 4.350 -0.000 0.000 0.305 102 E C -1.291 175.278 176.600 -0.052 0.000 0.912 102 E CA 0.338 56.690 56.400 -0.080 0.000 1.029 102 E CB -1.400 28.291 29.700 -0.016 0.000 1.514 102 E HN 0.344 nan 8.360 nan 0.000 0.412 103 D N 1.833 122.209 120.400 -0.040 0.000 2.198 103 D HA 0.203 4.843 4.640 -0.000 0.000 0.245 103 D C -2.100 174.175 176.300 -0.042 0.000 1.079 103 D CA -1.606 52.379 54.000 -0.025 0.000 0.854 103 D CB 1.070 41.862 40.800 -0.013 0.000 1.148 103 D HN -0.089 nan 8.370 nan 0.000 0.456 104 P HA -0.073 nan 4.420 nan 0.000 0.261 104 P C 0.720 177.998 177.300 -0.037 0.000 1.173 104 P CA -0.001 63.072 63.100 -0.046 0.000 0.760 104 P CB 1.196 32.877 31.700 -0.033 0.000 0.783 105 R N 2.670 123.144 120.500 -0.042 0.000 2.148 105 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 105 R C 1.210 177.495 176.300 -0.026 0.000 1.103 105 R CA 1.328 57.408 56.100 -0.033 0.000 0.983 105 R CB -0.314 29.964 30.300 -0.037 0.000 0.874 105 R HN 0.649 nan 8.270 nan 0.000 0.451 106 G N -1.680 107.105 108.800 -0.026 0.000 2.568 106 G HA2 0.203 4.163 3.960 -0.000 0.000 0.293 106 G HA3 0.203 4.163 3.960 -0.000 0.000 0.293 106 G C 0.134 175.025 174.900 -0.015 0.000 1.347 106 G CA -0.253 44.835 45.100 -0.020 0.000 1.039 106 G HN 0.125 nan 8.290 nan 0.000 0.523 107 T N -0.328 114.219 114.554 -0.011 0.000 3.018 107 T HA 0.240 4.590 4.350 -0.000 0.000 0.246 107 T C 0.339 175.036 174.700 -0.006 0.000 1.026 107 T CA 0.565 62.660 62.100 -0.008 0.000 1.081 107 T CB 0.142 69.007 68.868 -0.006 0.000 0.970 107 T HN 0.538 nan 8.240 nan 0.000 0.475 108 E N 0.766 120.962 120.200 -0.007 0.000 2.293 108 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 108 E C -1.412 175.184 176.600 -0.007 0.000 0.879 108 E CA -0.608 55.789 56.400 -0.004 0.000 0.756 108 E CB 2.382 32.081 29.700 -0.002 0.000 1.208 108 E HN 0.111 nan 8.360 nan 0.000 0.428 109 L N 2.448 123.669 121.223 -0.004 0.000 2.295 109 L HA 0.433 4.773 4.340 -0.000 0.000 0.285 109 L C -0.171 176.698 176.870 -0.001 0.000 1.035 109 L CA -0.783 54.053 54.840 -0.006 0.000 0.806 109 L CB 0.897 42.953 42.059 -0.004 0.000 1.214 109 L HN 0.330 nan 8.230 nan 0.000 0.426 110 K N 2.602 123.000 120.400 -0.004 0.000 2.227 110 K HA 0.635 4.955 4.320 -0.000 0.000 0.280 110 K C 0.340 176.944 176.600 0.007 0.000 1.041 110 K CA -0.266 56.022 56.287 0.002 0.000 0.905 110 K CB 1.616 34.115 32.500 -0.001 0.000 1.068 110 K HN 0.823 nan 8.250 nan 0.000 0.470 111 G N 3.506 112.317 108.800 0.017 0.000 2.795 111 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.664 111 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.664 111 G C -2.705 172.221 174.900 0.042 0.000 1.381 111 G CA -1.137 43.982 45.100 0.032 0.000 0.853 111 G HN 0.453 nan 8.290 nan 0.000 0.545 112 P HA 0.621 nan 4.420 nan 0.000 0.274 112 P C -0.014 177.339 177.300 0.089 0.000 1.260 112 P CA -0.125 63.040 63.100 0.108 0.000 0.793 112 P CB 0.839 32.645 31.700 0.177 0.000 1.048 113 I N -1.038 119.596 120.570 0.107 0.000 2.827 113 I HA 0.369 4.539 4.170 -0.000 0.000 0.298 113 I C -0.161 176.027 176.117 0.119 0.000 1.235 113 I CA -1.395 59.930 61.300 0.041 0.000 1.021 113 I CB 2.253 40.265 38.000 0.020 0.000 1.259 113 I HN 0.315 nan 8.210 nan 0.000 0.427 114 A N 4.213 127.075 122.820 0.071 0.000 2.440 114 A HA 0.290 4.610 4.320 -0.000 0.000 0.251 114 A C 1.342 178.987 177.584 0.102 0.000 1.089 114 A CA -0.251 51.895 52.037 0.183 0.000 0.779 114 A CB 0.279 19.373 19.000 0.156 0.000 1.022 114 A HN 0.969 nan 8.150 nan 0.000 0.492 115 R N 1.651 122.211 120.500 0.101 0.000 2.103 115 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 115 R C 0.884 177.205 176.300 0.034 0.000 1.142 115 R CA 2.077 58.211 56.100 0.057 0.000 0.960 115 R CB -0.472 29.856 30.300 0.047 0.000 0.858 115 R HN 0.667 nan 8.270 nan 0.000 0.439 116 E N 0.894 121.117 120.200 0.038 0.000 2.219 116 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 116 E C 1.935 178.524 176.600 -0.017 0.000 0.998 116 E CA 1.477 57.882 56.400 0.009 0.000 0.818 116 E CB -0.082 29.631 29.700 0.022 0.000 0.741 116 E HN 0.244 nan 8.360 nan 0.000 0.477 117 V N 0.468 120.389 119.914 0.011 0.000 2.626 117 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 117 V C 2.144 178.228 176.094 -0.017 0.000 1.067 117 V CA 1.460 63.774 62.300 0.022 0.000 1.081 117 V CB -0.833 31.043 31.823 0.088 0.000 0.686 117 V HN 0.346 nan 8.190 nan 0.000 0.468 118 A N -0.401 122.414 122.820 -0.008 0.000 1.858 118 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 118 A C 2.109 179.651 177.584 -0.071 0.000 1.190 118 A CA 1.733 53.761 52.037 -0.014 0.000 0.617 118 A CB -0.603 18.397 19.000 0.001 0.000 0.827 118 A HN 0.552 nan 8.150 nan 0.000 0.443 119 Q N -1.290 118.460 119.800 -0.084 0.000 2.585 119 Q HA -0.106 4.234 4.340 -0.000 0.000 0.219 119 Q C 1.754 177.634 176.000 -0.200 0.000 0.984 119 Q CA 0.828 56.567 55.803 -0.108 0.000 0.915 119 Q CB -0.053 28.636 28.738 -0.082 0.000 0.967 119 Q HN 0.597 nan 8.270 nan 0.000 0.530 120 R N -1.804 118.494 120.500 -0.337 0.000 2.562 120 R HA 0.157 4.497 4.340 -0.000 0.000 0.191 120 R C -0.324 175.522 176.300 -0.756 0.000 0.835 120 R CA 0.095 55.789 56.100 -0.677 0.000 1.036 120 R CB 0.919 30.532 30.300 -1.146 0.000 1.437 120 R HN 0.021 nan 8.270 nan 0.000 0.654 121 F N 0.348 120.287 119.950 -0.018 0.000 2.453 121 F HA 0.335 4.862 4.527 -0.000 0.000 0.358 121 F C 1.279 177.069 175.800 -0.017 0.000 1.129 121 F CA -0.853 57.134 58.000 -0.022 0.000 1.200 121 F CB 1.430 40.412 39.000 -0.030 0.000 1.431 121 F HN 0.101 nan 8.300 nan 0.000 0.503 122 G N 1.229 110.085 108.800 0.092 0.000 2.586 122 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 122 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 122 G C 1.856 176.794 174.900 0.063 0.000 1.216 122 G CA 1.440 46.573 45.100 0.054 0.000 0.786 122 G HN 0.567 nan 8.290 nan 0.000 0.583 123 S N 0.122 115.862 115.700 0.066 0.000 2.400 123 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 123 S C 2.270 176.897 174.600 0.045 0.000 1.025 123 S CA 1.621 59.848 58.200 0.045 0.000 0.993 123 S CB -0.498 62.722 63.200 0.034 0.000 0.808 123 S HN 0.150 nan 8.310 nan 0.000 0.478 124 V N 2.428 122.386 119.914 0.074 0.000 2.307 124 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 124 V C 3.156 179.282 176.094 0.053 0.000 1.045 124 V CA 1.594 63.927 62.300 0.056 0.000 1.024 124 V CB -1.545 30.330 31.823 0.086 0.000 0.651 124 V HN 0.677 nan 8.190 nan 0.000 0.449 125 A N 0.932 123.793 122.820 0.070 0.000 1.858 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 125 A C 2.324 179.928 177.584 0.033 0.000 1.190 125 A CA 2.099 54.165 52.037 0.049 0.000 0.617 125 A CB -0.896 18.130 19.000 0.045 0.000 0.827 125 A HN 0.699 nan 8.150 nan 0.000 0.443 126 S N -0.836 114.882 115.700 0.030 0.000 2.805 126 S HA 0.392 4.862 4.470 -0.000 0.000 0.230 126 S C 0.950 175.560 174.600 0.017 0.000 0.968 126 S CA 0.727 58.940 58.200 0.021 0.000 0.976 126 S CB -0.194 63.017 63.200 0.019 0.000 0.787 126 S HN 0.995 nan 8.310 nan 0.000 0.533 127 A N -0.224 122.607 122.820 0.018 0.000 2.551 127 A HA 0.789 5.109 4.320 -0.000 0.000 0.252 127 A C 0.895 178.487 177.584 0.012 0.000 1.199 127 A CA 0.150 52.194 52.037 0.012 0.000 0.972 127 A CB -0.040 18.965 19.000 0.008 0.000 1.153 127 A HN 0.730 nan 8.150 nan 0.000 0.559 128 A N -0.177 122.653 122.820 0.018 0.000 2.407 128 A HA 0.512 4.832 4.320 -0.000 0.000 0.248 128 A C 1.194 178.789 177.584 0.019 0.000 1.082 128 A CA 0.685 52.734 52.037 0.019 0.000 0.785 128 A CB 0.165 19.181 19.000 0.027 0.000 1.020 128 A HN 0.236 nan 8.150 nan 0.000 0.489 129 T N 1.428 115.994 114.554 0.020 0.000 2.866 129 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 129 T C 0.574 175.288 174.700 0.024 0.000 1.033 129 T CA 1.045 63.157 62.100 0.019 0.000 1.145 129 T CB -0.136 68.743 68.868 0.018 0.000 0.866 129 T HN 0.621 nan 8.240 nan 0.000 0.434 130 M N 1.163 120.782 119.600 0.032 0.000 2.321 130 M HA 0.508 4.988 4.480 -0.000 0.000 0.315 130 M C -1.371 174.960 176.300 0.053 0.000 1.052 130 M CA -0.351 54.973 55.300 0.040 0.000 0.936 130 M CB 2.785 35.412 32.600 0.046 0.000 1.639 130 M HN 0.014 nan 8.290 nan 0.000 0.433 131 I N 3.653 124.253 120.570 0.051 0.000 2.437 131 I HA 0.388 4.558 4.170 -0.000 0.000 0.279 131 I C -0.378 175.778 176.117 0.065 0.000 1.028 131 I CA -0.737 60.600 61.300 0.061 0.000 1.142 131 I CB 1.273 39.300 38.000 0.045 0.000 1.266 131 I HN 0.427 nan 8.210 nan 0.000 0.461 132 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 62.346 62.300 0.076 0.000 1.235 132 V CB 0.000 31.865 31.823 0.071 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556