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 3ily_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKLLFVXXX XXXRSPAAEA VMKKVIQNHH LTEKYICDSA GXXXXXXXXQ DATA SEQUENCE ADSRMRKVGK SRGYQVDSIS RPVVSSDFKN FDYIFAMDND NYYELLDRCP DATA SEQUENCE EQYKQKIFKM VDFCTTIKTT EVPDPYXXGE KGFHRVIDIL EDACENLIIK DATA SEQUENCE LEEGKLIN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.513 174.600 -0.144 0.000 1.055 0 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 0 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 1 M N 3.972 123.444 119.600 -0.212 0.000 2.162 1 M HA 0.300 4.514 4.480 -0.442 0.000 0.356 1 M C -0.388 175.956 176.300 0.073 0.000 1.303 1 M CA 0.245 55.493 55.300 -0.086 0.000 1.116 1 M CB 0.552 33.085 32.600 -0.112 0.000 1.632 1 M HN 0.470 nan 8.290 nan 0.000 0.469 2 K N 5.052 125.494 120.400 0.070 0.000 2.293 2 K HA 0.627 4.682 4.320 -0.442 0.000 0.267 2 K C -1.045 175.795 176.600 0.400 0.000 1.010 2 K CA -0.380 55.990 56.287 0.139 0.000 0.875 2 K CB 1.388 33.743 32.500 -0.242 0.000 1.106 2 K HN 0.590 nan 8.250 nan 0.000 0.450 3 L N 4.258 125.753 121.223 0.454 0.000 2.296 3 L HA 0.489 4.564 4.340 -0.442 0.000 0.286 3 L C -0.874 176.012 176.870 0.027 0.000 1.023 3 L CA -1.181 53.836 54.840 0.293 0.000 0.812 3 L CB 0.960 43.150 42.059 0.219 0.000 1.223 3 L HN 0.380 nan 8.230 nan 0.000 0.421 4 L N 3.559 124.568 121.223 -0.357 0.000 2.333 4 L HA 0.607 4.682 4.340 -0.442 0.000 0.280 4 L C -1.110 175.453 176.870 -0.512 0.000 1.004 4 L CA 0.083 54.509 54.840 -0.691 0.000 0.820 4 L CB 1.228 42.514 42.059 -1.287 0.000 1.247 4 L HN 0.210 nan 8.230 nan 0.000 0.416 5 F N 4.573 124.484 119.950 -0.065 0.000 2.421 5 F HA 0.734 5.005 4.527 -0.426 0.000 0.337 5 F C 0.245 176.024 175.800 -0.036 0.000 1.105 5 F CA -0.465 57.550 58.000 0.025 0.000 1.049 5 F CB 1.745 40.752 39.000 0.011 0.000 1.139 5 F HN 0.221 nan 8.300 nan 0.000 0.479 14 S N 1.076 116.779 115.700 0.005 0.000 2.461 14 S HA 0.097 4.302 4.470 -0.442 0.000 0.228 14 S C -1.139 173.440 174.600 -0.035 0.000 1.005 14 S CA 0.436 58.644 58.200 0.013 0.000 0.942 14 S CB -0.344 62.910 63.200 0.090 0.000 0.776 14 S HN 0.019 nan 8.310 nan 0.000 0.514 15 P HA 0.131 nan 4.420 nan 0.000 0.218 15 P C 1.696 178.936 177.300 -0.100 0.000 1.149 15 P CA 1.540 64.615 63.100 -0.042 0.000 0.817 15 P CB -0.236 31.458 31.700 -0.011 0.000 0.785 16 A N 0.250 123.002 122.820 -0.113 0.000 1.873 16 A HA -0.075 3.979 4.320 -0.442 0.000 0.215 16 A C 2.330 179.727 177.584 -0.312 0.000 1.186 16 A CA 1.988 53.920 52.037 -0.175 0.000 0.616 16 A CB -1.627 17.291 19.000 -0.137 0.000 0.823 16 A HN 0.171 nan 8.150 nan 0.000 0.442 17 A N -0.140 122.469 122.820 -0.353 0.000 1.892 17 A HA -0.258 3.797 4.320 -0.442 0.000 0.218 17 A C 2.080 179.099 177.584 -0.941 0.000 1.188 17 A CA 2.031 53.688 52.037 -0.634 0.000 0.631 17 A CB -0.671 17.975 19.000 -0.589 0.000 0.822 17 A HN 0.700 nan 8.150 nan 0.000 0.447 18 E N -0.176 119.604 120.200 -0.699 0.000 2.058 18 E HA -0.154 3.930 4.350 -0.442 0.000 0.194 18 E C 2.165 178.594 176.600 -0.286 0.000 0.997 18 E CA 1.208 57.333 56.400 -0.459 0.000 0.801 18 E CB -0.297 29.346 29.700 -0.095 0.000 0.746 18 E HN 0.520 nan 8.360 nan 0.000 0.450 19 A N 0.638 123.326 122.820 -0.221 0.000 1.902 19 A HA -0.127 3.928 4.320 -0.442 0.000 0.217 19 A C 2.430 179.920 177.584 -0.157 0.000 1.181 19 A CA 1.495 53.462 52.037 -0.117 0.000 0.623 19 A CB -0.675 18.288 19.000 -0.062 0.000 0.818 19 A HN 0.241 nan 8.150 nan 0.000 0.443 20 V N -0.718 118.951 119.914 -0.408 0.000 2.358 20 V HA -0.270 3.585 4.120 -0.442 0.000 0.246 20 V C 2.572 178.500 176.094 -0.277 0.000 1.047 20 V CA 2.346 64.320 62.300 -0.543 0.000 1.035 20 V CB -0.599 30.776 31.823 -0.748 0.000 0.658 20 V HN 0.658 nan 8.190 nan 0.000 0.452 21 M N -0.111 119.274 119.600 -0.358 0.000 2.159 21 M HA -0.132 4.083 4.480 -0.442 0.000 0.263 21 M C 2.050 178.283 176.300 -0.111 0.000 1.063 21 M CA 1.798 56.941 55.300 -0.262 0.000 1.110 21 M CB -0.505 31.901 32.600 -0.325 0.000 1.374 21 M HN 0.139 nan 8.290 nan 0.000 0.411 22 K N -0.365 119.995 120.400 -0.067 0.000 2.032 22 K HA -0.223 3.832 4.320 -0.442 0.000 0.209 22 K C 2.136 178.748 176.600 0.021 0.000 1.048 22 K CA 1.632 57.922 56.287 0.006 0.000 0.927 22 K CB -0.411 32.102 32.500 0.023 0.000 0.712 22 K HN 0.177 nan 8.250 nan 0.000 0.441 23 K N 1.494 121.929 120.400 0.058 0.000 2.057 23 K HA -0.108 3.946 4.320 -0.442 0.000 0.207 23 K C 1.930 178.570 176.600 0.066 0.000 1.049 23 K CA 1.123 57.464 56.287 0.091 0.000 0.931 23 K CB -0.456 32.191 32.500 0.246 0.000 0.714 23 K HN -0.086 nan 8.250 nan 0.000 0.440 24 V N 0.924 120.872 119.914 0.056 0.000 2.332 24 V HA -0.249 3.606 4.120 -0.442 0.000 0.248 24 V C 2.250 178.376 176.094 0.052 0.000 1.055 24 V CA 2.000 64.331 62.300 0.051 0.000 1.038 24 V CB -0.369 31.428 31.823 -0.043 0.000 0.651 24 V HN 0.308 nan 8.190 nan 0.000 0.450 25 I N -0.284 120.271 120.570 -0.026 0.000 2.226 25 I HA -0.310 3.595 4.170 -0.442 0.000 0.245 25 I C 2.666 178.804 176.117 0.034 0.000 1.100 25 I CA 1.971 63.257 61.300 -0.023 0.000 1.374 25 I CB -0.400 37.592 38.000 -0.013 0.000 1.057 25 I HN 0.413 nan 8.210 nan 0.000 0.413 26 Q N 1.100 120.901 119.800 0.002 0.000 2.124 26 Q HA -0.235 3.839 4.340 -0.442 0.000 0.202 26 Q C 1.877 177.763 176.000 -0.189 0.000 0.977 26 Q CA 1.666 57.424 55.803 -0.075 0.000 0.850 26 Q CB -0.042 28.662 28.738 -0.056 0.000 0.901 26 Q HN 0.478 nan 8.270 nan 0.000 0.429 27 N N 0.363 119.015 118.700 -0.081 0.000 2.149 27 N HA -0.170 4.305 4.740 -0.442 0.000 0.188 27 N C 0.916 176.346 175.510 -0.133 0.000 1.019 27 N CA 1.462 54.442 53.050 -0.116 0.000 0.857 27 N CB -0.455 38.014 38.487 -0.031 0.000 0.997 27 N HN 0.466 nan 8.380 nan 0.000 0.426 28 H N -1.089 117.946 119.070 -0.059 0.000 2.526 28 H HA 0.158 4.442 4.556 -0.454 0.000 0.274 28 H C -0.314 175.098 175.328 0.141 0.000 0.999 28 H CA -0.040 56.038 56.048 0.050 0.000 1.157 28 H CB -0.324 29.453 29.762 0.024 0.000 1.407 28 H HN 0.283 nan 8.280 nan 0.000 0.568 29 H N -0.974 118.168 119.070 0.121 0.000 2.770 29 H HA -0.149 4.149 4.556 -0.431 0.000 0.309 29 H C 0.111 175.510 175.328 0.118 0.000 1.206 29 H CA 0.604 56.708 56.048 0.093 0.000 1.147 29 H CB -1.746 28.051 29.762 0.059 0.000 1.422 29 H HN 0.404 nan 8.280 nan 0.000 0.420 30 L N -0.842 120.501 121.223 0.200 0.000 2.910 30 L HA 0.118 4.193 4.340 -0.442 0.000 0.252 30 L C 1.651 178.663 176.870 0.237 0.000 1.195 30 L CA 0.261 55.246 54.840 0.242 0.000 1.003 30 L CB 0.401 42.653 42.059 0.321 0.000 1.328 30 L HN 0.264 nan 8.230 nan 0.000 0.540 31 T N -0.589 114.057 114.554 0.153 0.000 2.759 31 T HA -0.242 3.843 4.350 -0.442 0.000 0.269 31 T C 1.701 176.464 174.700 0.105 0.000 1.042 31 T CA 1.545 63.720 62.100 0.125 0.000 1.140 31 T CB 0.035 68.949 68.868 0.076 0.000 0.864 31 T HN 0.389 nan 8.240 nan 0.000 0.455 32 E N 0.666 120.917 120.200 0.084 0.000 2.160 32 E HA -0.175 3.909 4.350 -0.442 0.000 0.195 32 E C 2.058 178.660 176.600 0.003 0.000 0.991 32 E CA 1.053 57.479 56.400 0.043 0.000 0.810 32 E CB 0.018 29.742 29.700 0.040 0.000 0.742 32 E HN 0.393 nan 8.360 nan 0.000 0.466 33 K N -1.073 119.325 120.400 -0.003 0.000 2.379 33 K HA 0.025 4.080 4.320 -0.442 0.000 0.194 33 K C -0.720 175.613 176.600 -0.445 0.000 1.031 33 K CA 0.222 56.383 56.287 -0.210 0.000 1.037 33 K CB 0.377 32.733 32.500 -0.241 0.000 0.824 33 K HN -0.016 nan 8.250 nan 0.000 0.516 34 Y N 0.086 120.409 120.300 0.039 0.000 2.373 34 Y HA 0.383 4.672 4.550 -0.436 0.000 0.336 34 Y C -1.015 174.924 175.900 0.066 0.000 0.979 34 Y CA -1.432 56.701 58.100 0.054 0.000 1.080 34 Y CB 1.548 40.039 38.460 0.051 0.000 1.190 34 Y HN -0.122 nan 8.280 nan 0.000 0.446 35 I N 2.977 123.677 120.570 0.216 0.000 2.530 35 I HA 0.679 4.584 4.170 -0.442 0.000 0.297 35 I C -1.014 175.267 176.117 0.274 0.000 1.011 35 I CA -0.746 60.671 61.300 0.196 0.000 1.107 35 I CB 0.848 38.920 38.000 0.119 0.000 1.285 35 I HN 0.692 nan 8.210 nan 0.000 0.436 36 C N 5.028 124.488 119.300 0.268 0.000 2.435 36 C HA 0.810 5.005 4.460 -0.442 0.000 0.333 36 C C -0.408 174.761 174.990 0.298 0.000 1.202 36 C CA -0.317 58.903 59.018 0.335 0.000 1.830 36 C CB 1.134 29.070 27.740 0.327 0.000 2.326 36 C HN 0.797 nan 8.230 nan 0.000 0.507 37 D N -0.170 120.406 120.400 0.293 0.000 2.583 37 D HA 0.690 5.065 4.640 -0.442 0.000 0.248 37 D C -0.918 175.444 176.300 0.103 0.000 1.209 37 D CA 0.058 54.163 54.000 0.175 0.000 0.848 37 D CB 2.295 43.233 40.800 0.229 0.000 1.431 37 D HN 0.733 nan 8.370 nan 0.000 0.436 38 S N 0.021 115.750 115.700 0.048 0.000 2.661 38 S HA 1.030 5.234 4.470 -0.442 0.000 0.285 38 S C -1.124 173.458 174.600 -0.030 0.000 1.138 38 S CA -0.363 57.852 58.200 0.026 0.000 0.855 38 S CB 1.832 65.082 63.200 0.083 0.000 1.136 38 S HN 1.022 nan 8.310 nan 0.000 0.484 39 A N -0.091 122.710 122.820 -0.032 0.000 2.567 39 A HA 0.826 4.881 4.320 -0.442 0.000 0.291 39 A C 0.395 177.966 177.584 -0.022 0.000 1.048 39 A CA -0.091 51.920 52.037 -0.043 0.000 0.661 39 A CB -0.018 18.923 19.000 -0.099 0.000 1.288 39 A HN 2.684 nan 8.150 nan 0.000 0.424 50 A N 2.767 125.600 122.820 0.022 0.000 2.425 50 A HA 0.214 4.269 4.320 -0.442 0.000 0.242 50 A C -0.051 177.553 177.584 0.035 0.000 1.077 50 A CA 0.358 52.413 52.037 0.029 0.000 0.781 50 A CB 0.217 19.230 19.000 0.022 0.000 1.020 50 A HN 0.795 nan 8.150 nan 0.000 0.494 51 D N 1.331 121.766 120.400 0.058 0.000 2.658 51 D HA -0.079 4.296 4.640 -0.442 0.000 0.230 51 D C 1.550 177.865 176.300 0.025 0.000 1.118 51 D CA 0.971 55.017 54.000 0.076 0.000 0.848 51 D CB 0.632 41.528 40.800 0.159 0.000 1.160 51 D HN 0.582 nan 8.370 nan 0.000 0.497 52 S N 4.153 119.854 115.700 0.002 0.000 2.423 52 S HA -0.219 3.986 4.470 -0.442 0.000 0.231 52 S C 1.776 176.318 174.600 -0.098 0.000 1.014 52 S CA 0.641 58.819 58.200 -0.035 0.000 0.965 52 S CB 0.099 63.282 63.200 -0.028 0.000 0.785 52 S HN 0.502 nan 8.310 nan 0.000 0.495 53 R N 1.324 121.725 120.500 -0.164 0.000 2.057 53 R HA 0.206 4.281 4.340 -0.442 0.000 0.229 53 R C 2.308 178.374 176.300 -0.389 0.000 1.136 53 R CA 1.665 57.535 56.100 -0.384 0.000 0.952 53 R CB -1.151 28.722 30.300 -0.710 0.000 0.848 53 R HN 0.426 nan 8.270 nan 0.000 0.430 54 M N 0.704 120.171 119.600 -0.221 0.000 2.143 54 M HA -0.194 4.021 4.480 -0.442 0.000 0.258 54 M C 1.885 178.160 176.300 -0.043 0.000 1.071 54 M CA 1.846 57.140 55.300 -0.011 0.000 1.088 54 M CB -0.195 32.493 32.600 0.147 0.000 1.360 54 M HN 0.130 nan 8.290 nan 0.000 0.404 55 R N -0.283 120.190 120.500 -0.045 0.000 2.081 55 R HA -0.133 3.941 4.340 -0.442 0.000 0.235 55 R C 2.495 178.768 176.300 -0.044 0.000 1.131 55 R CA 2.006 58.089 56.100 -0.029 0.000 0.960 55 R CB -0.748 29.539 30.300 -0.022 0.000 0.856 55 R HN 0.528 nan 8.270 nan 0.000 0.436 56 K N 0.830 121.179 120.400 -0.084 0.000 1.984 56 K HA -0.067 3.987 4.320 -0.442 0.000 0.209 56 K C 2.116 178.669 176.600 -0.078 0.000 1.046 56 K CA 1.717 57.954 56.287 -0.083 0.000 0.934 56 K CB -1.244 31.190 32.500 -0.110 0.000 0.717 56 K HN 0.017 nan 8.250 nan 0.000 0.438 57 V N 1.173 121.006 119.914 -0.135 0.000 2.282 57 V HA -0.216 3.638 4.120 -0.442 0.000 0.249 57 V C 2.823 178.893 176.094 -0.040 0.000 1.057 57 V CA 2.241 64.454 62.300 -0.146 0.000 1.032 57 V CB -1.132 30.504 31.823 -0.312 0.000 0.645 57 V HN 0.744 nan 8.190 nan 0.000 0.447 58 G N -0.445 108.356 108.800 0.001 0.000 2.440 58 G HA2 -0.365 3.330 3.960 -0.442 0.000 0.218 58 G HA3 -0.365 3.330 3.960 -0.442 0.000 0.218 58 G C 1.623 176.592 174.900 0.114 0.000 1.154 58 G CA 1.279 46.453 45.100 0.124 0.000 0.767 58 G HN 0.545 nan 8.290 nan 0.000 0.552 59 K N 1.016 121.436 120.400 0.033 0.000 2.057 59 K HA -0.099 3.956 4.320 -0.442 0.000 0.206 59 K C 2.745 179.330 176.600 -0.025 0.000 1.050 59 K CA 1.723 58.008 56.287 -0.002 0.000 0.935 59 K CB -0.293 32.200 32.500 -0.012 0.000 0.715 59 K HN 0.368 nan 8.250 nan 0.000 0.439 60 S N 0.112 115.808 115.700 -0.006 0.000 2.469 60 S HA -0.111 4.094 4.470 -0.442 0.000 0.238 60 S C 1.569 176.165 174.600 -0.006 0.000 0.998 60 S CA 0.761 58.962 58.200 0.002 0.000 0.957 60 S CB -0.204 63.017 63.200 0.036 0.000 0.764 60 S HN 0.358 nan 8.310 nan 0.000 0.514 61 R N 0.134 120.628 120.500 -0.011 0.000 2.509 61 R HA 0.348 4.423 4.340 -0.442 0.000 0.300 61 R C 1.138 177.181 176.300 -0.429 0.000 0.985 61 R CA 0.358 56.411 56.100 -0.078 0.000 1.092 61 R CB 0.509 30.887 30.300 0.130 0.000 1.237 61 R HN 0.533 nan 8.270 nan 0.000 0.546 62 G N 0.333 108.909 108.800 -0.373 0.000 2.144 62 G HA2 -0.264 3.431 3.960 -0.442 0.000 0.218 62 G HA3 -0.264 3.431 3.960 -0.442 0.000 0.218 62 G C -0.567 174.019 174.900 -0.523 0.000 0.988 62 G CA -0.400 44.419 45.100 -0.470 0.000 0.659 62 G HN 0.225 nan 8.290 nan 0.000 0.522 63 Y N -0.327 119.954 120.300 -0.032 0.000 2.364 63 Y HA 0.695 5.232 4.550 -0.023 0.000 0.340 63 Y C 0.431 176.307 175.900 -0.039 0.000 0.975 63 Y CA -0.310 57.765 58.100 -0.042 0.000 1.089 63 Y CB 1.708 40.136 38.460 -0.053 0.000 1.192 63 Y HN 0.441 nan 8.280 nan 0.000 0.454 64 Q N 2.115 121.987 119.800 0.119 0.000 2.430 64 Q HA 0.614 4.688 4.340 -0.442 0.000 0.245 64 Q C -1.115 174.912 176.000 0.046 0.000 1.021 64 Q CA -0.710 55.126 55.803 0.055 0.000 0.867 64 Q CB 0.640 29.396 28.738 0.030 0.000 1.210 64 Q HN 0.647 nan 8.270 nan 0.000 0.487 65 V N 3.594 123.530 119.914 0.036 0.000 2.339 65 V HA 0.397 4.252 4.120 -0.442 0.000 0.261 65 V C -0.761 175.339 176.094 0.010 0.000 1.058 65 V CA -0.230 62.078 62.300 0.013 0.000 0.897 65 V CB 0.430 32.258 31.823 0.008 0.000 1.052 65 V HN 1.031 nan 8.190 nan 0.000 0.480 66 D N 1.990 122.396 120.400 0.010 0.000 2.978 66 D HA 0.234 4.609 4.640 -0.442 0.000 0.268 66 D C -0.283 176.027 176.300 0.016 0.000 1.252 66 D CA -0.322 53.685 54.000 0.013 0.000 0.771 66 D CB 0.551 41.359 40.800 0.014 0.000 1.361 66 D HN 0.422 nan 8.370 nan 0.000 0.558 67 S N -1.248 114.461 115.700 0.015 0.000 2.454 67 S HA 0.714 4.918 4.470 -0.442 0.000 0.306 67 S C 0.750 175.362 174.600 0.021 0.000 1.100 67 S CA -1.006 57.206 58.200 0.020 0.000 1.087 67 S CB 1.292 64.506 63.200 0.023 0.000 1.019 67 S HN 0.756 nan 8.310 nan 0.000 0.480 68 I N 1.900 122.483 120.570 0.022 0.000 2.494 68 I HA 0.551 4.456 4.170 -0.442 0.000 0.289 68 I C 0.942 177.072 176.117 0.021 0.000 1.106 68 I CA -0.541 60.771 61.300 0.021 0.000 1.369 68 I CB -0.692 37.321 38.000 0.021 0.000 1.410 68 I HN 0.969 nan 8.210 nan 0.000 0.523 69 S N 6.578 122.290 115.700 0.020 0.000 2.560 69 S HA 0.280 4.485 4.470 -0.442 0.000 0.323 69 S C 0.531 175.141 174.600 0.016 0.000 1.191 69 S CA -0.075 58.137 58.200 0.019 0.000 1.231 69 S CB -0.508 62.705 63.200 0.022 0.000 1.224 69 S HN 1.086 nan 8.310 nan 0.000 0.545 70 R N 3.988 124.496 120.500 0.013 0.000 2.607 70 R HA 0.805 4.880 4.340 -0.442 0.000 0.261 70 R C -2.872 173.428 176.300 0.001 0.000 1.051 70 R CA -1.952 54.153 56.100 0.009 0.000 1.110 70 R CB 0.369 30.677 30.300 0.012 0.000 1.158 70 R HN 0.341 nan 8.270 nan 0.000 0.543 71 P HA 0.163 nan 4.420 nan 0.000 0.293 71 P C -0.706 176.580 177.300 -0.024 0.000 1.291 71 P CA -0.763 62.335 63.100 -0.003 0.000 0.867 71 P CB 1.486 33.192 31.700 0.009 0.000 1.074 72 V N 2.859 122.748 119.914 -0.041 0.000 2.529 72 V HA 0.156 4.011 4.120 -0.442 0.000 0.292 72 V C 1.030 177.102 176.094 -0.037 0.000 1.028 72 V CA 0.217 62.462 62.300 -0.093 0.000 1.074 72 V CB 0.408 32.157 31.823 -0.125 0.000 0.958 72 V HN 0.450 nan 8.190 nan 0.000 0.481 73 V N 2.105 121.989 119.914 -0.050 0.000 3.113 73 V HA 0.595 4.450 4.120 -0.442 0.000 0.316 73 V C 1.071 177.198 176.094 0.055 0.000 1.125 73 V CA 0.073 62.387 62.300 0.023 0.000 1.026 73 V CB 1.546 33.384 31.823 0.025 0.000 1.080 73 V HN 0.781 nan 8.190 nan 0.000 0.444 74 S N 0.655 116.445 115.700 0.151 0.000 2.382 74 S HA -0.190 4.015 4.470 -0.442 0.000 0.228 74 S C 1.866 176.604 174.600 0.228 0.000 1.027 74 S CA 1.632 60.005 58.200 0.287 0.000 0.991 74 S CB -1.065 62.255 63.200 0.201 0.000 0.823 74 S HN 1.574 nan 8.310 nan 0.000 0.469 75 S N 1.954 117.711 115.700 0.096 0.000 2.447 75 S HA -0.118 4.087 4.470 -0.442 0.000 0.233 75 S C 1.344 175.938 174.600 -0.009 0.000 1.006 75 S CA 0.978 59.204 58.200 0.043 0.000 0.957 75 S CB -0.611 62.604 63.200 0.025 0.000 0.773 75 S HN 0.421 nan 8.310 nan 0.000 0.507 76 D N 1.487 121.856 120.400 -0.052 0.000 2.149 76 D HA -0.063 4.312 4.640 -0.442 0.000 0.198 76 D C 1.356 177.539 176.300 -0.195 0.000 0.990 76 D CA 1.026 54.976 54.000 -0.083 0.000 0.839 76 D CB -0.451 40.170 40.800 -0.300 0.000 0.948 76 D HN 0.502 nan 8.370 nan 0.000 0.460 77 F N 1.158 121.051 119.950 -0.094 0.000 2.269 77 F HA -0.106 4.157 4.527 -0.441 0.000 0.301 77 F C 2.726 178.096 175.800 -0.716 0.000 1.082 77 F CA 1.418 59.273 58.000 -0.242 0.000 1.360 77 F CB -0.644 38.305 39.000 -0.085 0.000 1.041 77 F HN -0.003 nan 8.300 nan 0.000 0.512 78 K N 0.015 120.122 120.400 -0.489 0.000 2.098 78 K HA 0.014 4.068 4.320 -0.442 0.000 0.203 78 K C 1.727 178.116 176.600 -0.352 0.000 1.051 78 K CA 1.366 57.253 56.287 -0.667 0.000 0.957 78 K CB -0.920 31.428 32.500 -0.254 0.000 0.738 78 K HN 0.211 nan 8.250 nan 0.000 0.447 79 N N -0.536 118.037 118.700 -0.213 0.000 2.290 79 N HA 0.112 4.587 4.740 -0.442 0.000 0.179 79 N C -0.068 175.215 175.510 -0.380 0.000 1.016 79 N CA 0.286 53.184 53.050 -0.255 0.000 0.871 79 N CB -0.032 38.305 38.487 -0.250 0.000 0.987 79 N HN 0.392 nan 8.380 nan 0.000 0.431 80 F N 1.560 121.391 119.950 -0.198 0.000 2.382 80 F HA 0.148 4.409 4.527 -0.444 0.000 0.331 80 F C 1.732 177.403 175.800 -0.214 0.000 1.121 80 F CA -0.379 57.515 58.000 -0.176 0.000 1.183 80 F CB 0.973 39.866 39.000 -0.178 0.000 1.207 80 F HN -0.107 nan 8.300 nan 0.000 0.555 81 D N 0.707 121.080 120.400 -0.046 0.000 2.216 81 D HA -0.070 4.305 4.640 -0.442 0.000 0.208 81 D C -0.452 175.499 176.300 -0.581 0.000 0.960 81 D CA 1.455 55.275 54.000 -0.300 0.000 0.861 81 D CB 0.246 40.868 40.800 -0.297 0.000 0.985 81 D HN 0.274 nan 8.370 nan 0.000 0.493 82 Y N -0.487 119.822 120.300 0.015 0.000 2.553 82 Y HA 0.494 4.779 4.550 -0.442 0.000 0.347 82 Y C -0.274 175.359 175.900 -0.446 0.000 1.019 82 Y CA -0.884 57.085 58.100 -0.218 0.000 1.032 82 Y CB 2.016 40.262 38.460 -0.357 0.000 1.284 82 Y HN -0.307 nan 8.280 nan 0.000 0.466 83 I N 3.119 123.418 120.570 -0.452 0.000 2.499 83 I HA 0.383 4.288 4.170 -0.442 0.000 0.288 83 I C -1.612 174.194 176.117 -0.518 0.000 1.048 83 I CA -0.587 60.453 61.300 -0.434 0.000 1.062 83 I CB 1.569 39.444 38.000 -0.208 0.000 1.238 83 I HN 0.348 nan 8.210 nan 0.000 0.426 84 F N 4.549 124.459 119.950 -0.066 0.000 2.449 84 F HA 0.681 4.949 4.527 -0.431 0.000 0.342 84 F C 0.544 176.417 175.800 0.121 0.000 1.127 84 F CA -0.668 57.374 58.000 0.070 0.000 0.975 84 F CB 1.793 40.774 39.000 -0.032 0.000 1.146 84 F HN 0.418 nan 8.300 nan 0.000 0.444 85 A N 4.087 127.099 122.820 0.319 0.000 2.310 85 A HA 0.568 4.623 4.320 -0.442 0.000 0.299 85 A C 0.807 178.531 177.584 0.232 0.000 1.147 85 A CA -0.539 51.648 52.037 0.249 0.000 0.818 85 A CB 0.670 19.832 19.000 0.271 0.000 1.096 85 A HN 0.803 nan 8.150 nan 0.000 0.495 86 M N 0.835 120.540 119.600 0.175 0.000 2.476 86 M HA 0.114 4.329 4.480 -0.442 0.000 0.262 86 M C -0.116 176.240 176.300 0.093 0.000 1.111 86 M CA 0.754 56.131 55.300 0.128 0.000 1.127 86 M CB -1.254 31.401 32.600 0.093 0.000 1.376 86 M HN 0.910 nan 8.290 nan 0.000 0.465 87 D N -2.164 118.299 120.400 0.104 0.000 2.626 87 D HA 0.224 4.599 4.640 -0.442 0.000 0.278 87 D C 0.245 176.615 176.300 0.116 0.000 1.211 87 D CA -0.636 53.416 54.000 0.087 0.000 0.903 87 D CB 0.183 41.029 40.800 0.077 0.000 1.408 87 D HN -0.305 nan 8.370 nan 0.000 0.454 88 N N -0.199 118.570 118.700 0.116 0.000 2.244 88 N HA -0.111 4.363 4.740 -0.442 0.000 0.183 88 N C 0.821 176.515 175.510 0.307 0.000 1.016 88 N CA 1.203 54.363 53.050 0.183 0.000 0.866 88 N CB -0.222 38.388 38.487 0.205 0.000 0.980 88 N HN 0.620 nan 8.380 nan 0.000 0.430 89 D N 0.516 121.054 120.400 0.230 0.000 2.149 89 D HA -0.013 4.362 4.640 -0.442 0.000 0.201 89 D C 1.251 177.666 176.300 0.192 0.000 0.972 89 D CA 0.925 55.060 54.000 0.225 0.000 0.835 89 D CB -0.110 40.776 40.800 0.143 0.000 0.966 89 D HN 0.304 nan 8.370 nan 0.000 0.476 90 N N -1.185 117.610 118.700 0.159 0.000 2.120 90 N HA -0.192 4.283 4.740 -0.442 0.000 0.188 90 N C 1.454 177.039 175.510 0.125 0.000 1.024 90 N CA 0.924 54.053 53.050 0.131 0.000 0.852 90 N CB -0.320 38.243 38.487 0.126 0.000 1.003 90 N HN 0.182 nan 8.380 nan 0.000 0.424 91 Y N 0.870 121.165 120.300 -0.009 0.000 2.081 91 Y HA -0.314 3.970 4.550 -0.442 0.000 0.280 91 Y C 1.636 177.426 175.900 -0.182 0.000 1.163 91 Y CA 1.613 59.630 58.100 -0.138 0.000 1.135 91 Y CB -0.493 37.795 38.460 -0.286 0.000 0.970 91 Y HN 0.095 nan 8.280 nan 0.000 0.498 92 Y N -0.276 120.021 120.300 -0.004 0.000 2.286 92 Y HA -0.081 4.205 4.550 -0.441 0.000 0.293 92 Y C 2.491 178.336 175.900 -0.091 0.000 1.124 92 Y CA 1.330 59.366 58.100 -0.108 0.000 1.178 92 Y CB -0.654 37.819 38.460 0.021 0.000 1.010 92 Y HN 0.125 nan 8.280 nan 0.000 0.536 93 E N 0.772 121.037 120.200 0.109 0.000 2.070 93 E HA -0.198 3.887 4.350 -0.442 0.000 0.197 93 E C 2.021 178.637 176.600 0.027 0.000 1.004 93 E CA 1.499 57.939 56.400 0.066 0.000 0.805 93 E CB -0.581 29.168 29.700 0.082 0.000 0.744 93 E HN 0.431 nan 8.360 nan 0.000 0.451 94 L N -0.270 120.961 121.223 0.014 0.000 2.012 94 L HA -0.221 3.853 4.340 -0.442 0.000 0.210 94 L C 2.573 179.395 176.870 -0.079 0.000 1.073 94 L CA 1.143 56.015 54.840 0.053 0.000 0.748 94 L CB -0.486 41.614 42.059 0.067 0.000 0.891 94 L HN 0.208 nan 8.230 nan 0.000 0.431 95 L N -0.762 120.336 121.223 -0.208 0.000 2.017 95 L HA -0.239 3.836 4.340 -0.442 0.000 0.208 95 L C 2.332 179.100 176.870 -0.169 0.000 1.073 95 L CA 1.116 55.811 54.840 -0.242 0.000 0.745 95 L CB -0.717 41.150 42.059 -0.319 0.000 0.894 95 L HN 0.262 nan 8.230 nan 0.000 0.432 96 D N 0.051 120.393 120.400 -0.098 0.000 2.133 96 D HA -0.235 4.140 4.640 -0.442 0.000 0.192 96 D C 2.330 178.557 176.300 -0.121 0.000 1.001 96 D CA 1.473 55.428 54.000 -0.074 0.000 0.844 96 D CB -0.098 40.686 40.800 -0.026 0.000 0.944 96 D HN 0.206 nan 8.370 nan 0.000 0.447 97 R N -0.829 119.583 120.500 -0.147 0.000 2.200 97 R HA 0.062 4.136 4.340 -0.442 0.000 0.208 97 R C 0.549 176.573 176.300 -0.461 0.000 1.033 97 R CA -0.065 55.925 56.100 -0.184 0.000 1.000 97 R CB 0.143 30.415 30.300 -0.047 0.000 0.906 97 R HN 0.123 nan 8.270 nan 0.000 0.462 98 C N 2.412 121.338 119.300 -0.622 0.000 2.514 98 C HA 0.346 4.541 4.460 -0.442 0.000 0.392 98 C C -2.143 172.571 174.990 -0.459 0.000 1.294 98 C CA -2.371 56.064 59.018 -0.972 0.000 1.957 98 C CB 0.351 27.671 27.740 -0.701 0.000 2.541 98 C HN 0.223 nan 8.230 nan 0.000 0.569 99 P HA 0.052 nan 4.420 nan 0.000 0.266 99 P C 0.507 177.701 177.300 -0.177 0.000 1.193 99 P CA 0.537 63.543 63.100 -0.157 0.000 0.770 99 P CB 0.484 32.170 31.700 -0.023 0.000 0.836 100 E N 3.011 123.106 120.200 -0.176 0.000 2.097 100 E HA -0.285 3.800 4.350 -0.442 0.000 0.196 100 E C 1.746 178.233 176.600 -0.189 0.000 1.000 100 E CA 2.032 58.338 56.400 -0.156 0.000 0.804 100 E CB -0.499 29.124 29.700 -0.128 0.000 0.740 100 E HN 0.572 nan 8.360 nan 0.000 0.454 101 Q N -1.411 118.198 119.800 -0.317 0.000 2.291 101 Q HA -0.182 3.893 4.340 -0.442 0.000 0.206 101 Q C 0.961 176.746 176.000 -0.359 0.000 0.976 101 Q CA 1.436 56.993 55.803 -0.409 0.000 0.875 101 Q CB -0.346 28.034 28.738 -0.597 0.000 0.927 101 Q HN 0.383 nan 8.270 nan 0.000 0.450 102 Y N 0.566 120.845 120.300 -0.035 0.000 2.458 102 Y HA 0.307 4.593 4.550 -0.441 0.000 0.256 102 Y C 1.477 177.368 175.900 -0.016 0.000 1.159 102 Y CA -0.673 57.426 58.100 -0.002 0.000 1.261 102 Y CB 0.379 38.872 38.460 0.055 0.000 1.119 102 Y HN 0.008 nan 8.280 nan 0.000 0.524 103 K N 0.778 121.203 120.400 0.042 0.000 2.211 103 K HA -0.200 3.855 4.320 -0.442 0.000 0.204 103 K C 1.989 178.568 176.600 -0.036 0.000 1.047 103 K CA 1.344 57.614 56.287 -0.029 0.000 0.935 103 K CB -0.008 32.441 32.500 -0.085 0.000 0.728 103 K HN 0.414 nan 8.250 nan 0.000 0.452 104 Q N 1.178 120.982 119.800 0.008 0.000 2.436 104 Q HA -0.122 3.953 4.340 -0.442 0.000 0.209 104 Q C 0.858 176.908 176.000 0.083 0.000 0.965 104 Q CA 1.313 57.120 55.803 0.006 0.000 0.910 104 Q CB -0.019 28.761 28.738 0.070 0.000 0.980 104 Q HN 0.238 nan 8.270 nan 0.000 0.491 105 K N 0.429 120.911 120.400 0.136 0.000 2.418 105 K HA 0.229 4.284 4.320 -0.442 0.000 0.195 105 K C 0.397 177.144 176.600 0.245 0.000 1.035 105 K CA 0.146 56.580 56.287 0.245 0.000 1.003 105 K CB 0.356 32.915 32.500 0.098 0.000 0.793 105 K HN 0.226 nan 8.250 nan 0.000 0.494 106 I N 1.572 122.145 120.570 0.005 0.000 2.315 106 I HA 0.198 4.103 4.170 -0.442 0.000 0.291 106 I C -0.505 175.512 176.117 -0.166 0.000 1.006 106 I CA -0.476 60.803 61.300 -0.036 0.000 1.265 106 I CB 0.485 38.439 38.000 -0.077 0.000 1.387 106 I HN -0.181 nan 8.210 nan 0.000 0.475 107 F N 4.458 124.469 119.950 0.101 0.000 2.593 107 F HA 0.462 4.726 4.527 -0.439 0.000 0.320 107 F C 0.102 176.068 175.800 0.277 0.000 1.060 107 F CA -0.985 57.152 58.000 0.228 0.000 0.940 107 F CB 1.656 40.836 39.000 0.300 0.000 1.268 107 F HN 0.220 nan 8.300 nan 0.000 0.475 108 K N 1.933 122.493 120.400 0.267 0.000 2.276 108 K HA 0.205 4.259 4.320 -0.442 0.000 0.283 108 K C 0.731 177.558 176.600 0.378 0.000 1.044 108 K CA -0.484 55.889 56.287 0.142 0.000 0.944 108 K CB 1.264 33.650 32.500 -0.189 0.000 1.012 108 K HN 0.611 nan 8.250 nan 0.000 0.472 109 M N 3.822 123.638 119.600 0.360 0.000 2.073 109 M HA -0.195 4.019 4.480 -0.442 0.000 0.258 109 M C 1.631 178.088 176.300 0.262 0.000 1.070 109 M CA 1.958 57.463 55.300 0.342 0.000 1.103 109 M CB -0.257 32.479 32.600 0.227 0.000 1.321 109 M HN 0.580 nan 8.290 nan 0.000 0.405 110 V N -2.712 117.280 119.914 0.131 0.000 3.078 110 V HA -0.115 3.740 4.120 -0.442 0.000 0.265 110 V C 1.317 177.420 176.094 0.015 0.000 1.122 110 V CA 1.807 64.144 62.300 0.061 0.000 1.141 110 V CB -1.422 30.412 31.823 0.017 0.000 0.735 110 V HN 0.322 nan 8.190 nan 0.000 0.498 111 D N 0.586 120.970 120.400 -0.025 0.000 2.351 111 D HA -0.034 4.341 4.640 -0.442 0.000 0.216 111 D C 1.435 177.491 176.300 -0.406 0.000 0.968 111 D CA 1.200 55.069 54.000 -0.218 0.000 0.899 111 D CB -0.250 40.375 40.800 -0.292 0.000 0.907 111 D HN 0.631 nan 8.370 nan 0.000 0.514 112 F N -0.032 119.914 119.950 -0.007 0.000 2.776 112 F HA 0.118 4.381 4.527 -0.440 0.000 0.300 112 F C 1.178 176.949 175.800 -0.049 0.000 1.116 112 F CA -0.445 57.528 58.000 -0.046 0.000 1.375 112 F CB -0.087 38.855 39.000 -0.097 0.000 1.109 112 F HN -0.207 nan 8.300 nan 0.000 0.585 113 C N 1.330 120.670 119.300 0.068 0.000 2.657 113 C HA 0.206 4.401 4.460 -0.442 0.000 0.420 113 C C 1.841 176.835 174.990 0.007 0.000 1.323 113 C CA 0.803 59.838 59.018 0.029 0.000 1.894 113 C CB 0.097 27.843 27.740 0.010 0.000 2.681 113 C HN 0.649 nan 8.230 nan 0.000 0.613 114 T N -2.657 111.902 114.554 0.009 0.000 2.966 114 T HA 0.029 4.114 4.350 -0.442 0.000 0.254 114 T C 1.115 175.815 174.700 0.000 0.000 0.961 114 T CA 0.672 62.773 62.100 0.002 0.000 0.915 114 T CB -0.044 68.830 68.868 0.009 0.000 1.186 114 T HN 0.754 nan 8.240 nan 0.000 0.505 115 T N -0.208 114.347 114.554 0.002 0.000 2.964 115 T HA 0.469 4.554 4.350 -0.442 0.000 0.249 115 T C 0.559 175.259 174.700 -0.001 0.000 1.000 115 T CA -0.376 61.724 62.100 0.001 0.000 0.992 115 T CB -0.240 68.630 68.868 0.003 0.000 1.087 115 T HN 0.366 nan 8.240 nan 0.000 0.489 116 I N 2.575 123.144 120.570 -0.002 0.000 2.371 116 I HA 0.505 4.410 4.170 -0.442 0.000 0.290 116 I C 0.472 176.586 176.117 -0.006 0.000 1.028 116 I CA -0.827 60.471 61.300 -0.004 0.000 1.345 116 I CB 1.090 39.087 38.000 -0.005 0.000 1.407 116 I HN 0.220 nan 8.210 nan 0.000 0.501 117 K N 4.472 124.868 120.400 -0.007 0.000 2.231 117 K HA 0.499 4.554 4.320 -0.442 0.000 0.255 117 K C -0.299 176.296 176.600 -0.008 0.000 1.108 117 K CA -0.435 55.847 56.287 -0.009 0.000 0.997 117 K CB 0.945 33.440 32.500 -0.008 0.000 1.549 117 K HN 0.683 nan 8.250 nan 0.000 0.419 118 T N -0.490 114.059 114.554 -0.009 0.000 2.906 118 T HA 0.476 4.561 4.350 -0.442 0.000 0.295 118 T C 1.200 175.894 174.700 -0.010 0.000 1.061 118 T CA 0.474 62.569 62.100 -0.008 0.000 1.000 118 T CB 1.775 70.638 68.868 -0.008 0.000 1.103 118 T HN 0.609 nan 8.240 nan 0.000 0.486 119 T N 0.020 114.570 114.554 -0.006 0.000 2.990 119 T HA 0.425 4.510 4.350 -0.442 0.000 0.250 119 T C 0.188 174.886 174.700 -0.004 0.000 1.041 119 T CA -0.085 62.010 62.100 -0.009 0.000 1.010 119 T CB 0.058 68.925 68.868 -0.003 0.000 1.003 119 T HN 0.691 nan 8.240 nan 0.000 0.499 120 E N 0.466 120.669 120.200 0.005 0.000 2.412 120 E HA 0.534 4.619 4.350 -0.442 0.000 0.279 120 E C -1.595 175.011 176.600 0.009 0.000 0.984 120 E CA -1.208 55.201 56.400 0.015 0.000 0.788 120 E CB 2.317 32.034 29.700 0.027 0.000 1.277 120 E HN -0.061 nan 8.360 nan 0.000 0.455 121 V N 2.565 122.488 119.914 0.015 0.000 2.479 121 V HA 0.149 4.003 4.120 -0.442 0.000 0.281 121 V C -1.983 174.103 176.094 -0.014 0.000 1.031 121 V CA -0.992 61.305 62.300 -0.004 0.000 1.038 121 V CB -0.295 31.527 31.823 -0.002 0.000 0.981 121 V HN 0.545 nan 8.190 nan 0.000 0.478 122 P HA 0.252 nan 4.420 nan 0.000 0.277 122 P C -0.800 176.456 177.300 -0.072 0.000 1.240 122 P CA -0.548 62.526 63.100 -0.043 0.000 0.798 122 P CB 0.632 32.298 31.700 -0.056 0.000 0.979 123 D N 1.703 122.075 120.400 -0.047 0.000 2.295 123 D HA 0.168 4.542 4.640 -0.442 0.000 0.248 123 D C -1.617 174.582 176.300 -0.169 0.000 1.154 123 D CA -1.988 51.981 54.000 -0.051 0.000 0.857 123 D CB 0.168 41.007 40.800 0.066 0.000 1.117 123 D HN 0.187 nan 8.370 nan 0.000 0.468 124 P HA 0.045 nan 4.420 nan 0.000 0.235 124 P C -1.340 175.237 177.300 -1.204 0.000 1.720 124 P CA 0.407 62.963 63.100 -0.907 0.000 1.003 124 P CB -0.545 30.252 31.700 -1.505 0.000 1.968 129 E N 0.504 120.792 120.200 0.146 0.000 2.485 129 E HA 0.326 4.410 4.350 -0.442 0.000 0.213 129 E C 1.901 178.670 176.600 0.281 0.000 0.923 129 E CA 0.994 57.581 56.400 0.313 0.000 1.054 129 E CB -0.043 29.785 29.700 0.214 0.000 1.077 129 E HN 0.546 nan 8.360 nan 0.000 0.509 130 K N 1.625 122.129 120.400 0.173 0.000 2.211 130 K HA -0.008 4.047 4.320 -0.442 0.000 0.204 130 K C 2.174 178.838 176.600 0.107 0.000 1.047 130 K CA 1.544 57.932 56.287 0.169 0.000 0.935 130 K CB -1.746 30.808 32.500 0.089 0.000 0.728 130 K HN 0.304 nan 8.250 nan 0.000 0.452 131 G N 0.073 108.866 108.800 -0.012 0.000 2.442 131 G HA2 -0.130 3.564 3.960 -0.442 0.000 0.219 131 G HA3 -0.130 3.564 3.960 -0.442 0.000 0.219 131 G C 1.641 176.361 174.900 -0.300 0.000 1.141 131 G CA 1.022 45.994 45.100 -0.214 0.000 0.763 131 G HN 0.555 nan 8.290 nan 0.000 0.554 132 F N 0.245 120.096 119.950 -0.166 0.000 2.146 132 F HA 0.008 4.265 4.527 -0.449 0.000 0.298 132 F C 2.772 178.455 175.800 -0.195 0.000 1.096 132 F CA 1.303 59.178 58.000 -0.208 0.000 1.275 132 F CB -0.461 38.387 39.000 -0.254 0.000 1.008 132 F HN 0.109 nan 8.300 nan 0.000 0.480 133 H N 0.292 119.435 119.070 0.121 0.000 2.319 133 H HA -0.147 4.135 4.556 -0.456 0.000 0.299 133 H C 2.600 177.934 175.328 0.009 0.000 1.092 133 H CA 1.962 58.045 56.048 0.058 0.000 1.302 133 H CB -0.693 29.099 29.762 0.050 0.000 1.373 133 H HN 0.256 nan 8.280 nan 0.000 0.497 134 R N 1.145 121.700 120.500 0.091 0.000 2.120 134 R HA -0.051 4.023 4.340 -0.442 0.000 0.234 134 R C 2.646 178.932 176.300 -0.023 0.000 1.123 134 R CA 1.386 57.497 56.100 0.020 0.000 0.975 134 R CB -1.378 28.914 30.300 -0.014 0.000 0.866 134 R HN 0.222 nan 8.270 nan 0.000 0.446 135 V N 0.803 120.680 119.914 -0.060 0.000 2.358 135 V HA -0.156 3.698 4.120 -0.442 0.000 0.246 135 V C 2.479 178.525 176.094 -0.079 0.000 1.047 135 V CA 1.910 64.158 62.300 -0.087 0.000 1.035 135 V CB -0.334 31.413 31.823 -0.127 0.000 0.658 135 V HN 0.558 nan 8.190 nan 0.000 0.452 136 I N 0.022 120.557 120.570 -0.057 0.000 2.315 136 I HA -0.184 3.720 4.170 -0.442 0.000 0.248 136 I C 2.203 178.291 176.117 -0.049 0.000 1.117 136 I CA 1.212 62.461 61.300 -0.084 0.000 1.404 136 I CB -0.484 37.499 38.000 -0.028 0.000 1.071 136 I HN 0.300 nan 8.210 nan 0.000 0.419 137 D N 1.273 121.677 120.400 0.008 0.000 2.092 137 D HA -0.181 4.194 4.640 -0.442 0.000 0.193 137 D C 2.238 178.526 176.300 -0.019 0.000 0.994 137 D CA 1.530 55.537 54.000 0.012 0.000 0.828 137 D CB -0.283 40.532 40.800 0.025 0.000 0.963 137 D HN 0.320 nan 8.370 nan 0.000 0.450 138 I N 0.397 120.948 120.570 -0.032 0.000 2.286 138 I HA -0.226 3.679 4.170 -0.442 0.000 0.248 138 I C 2.356 178.437 176.117 -0.060 0.000 1.115 138 I CA 0.650 61.928 61.300 -0.036 0.000 1.392 138 I CB -0.124 37.855 38.000 -0.034 0.000 1.065 138 I HN -0.008 nan 8.210 nan 0.000 0.418 139 L N 0.149 121.311 121.223 -0.102 0.000 2.056 139 L HA -0.180 3.895 4.340 -0.442 0.000 0.207 139 L C 2.499 179.268 176.870 -0.170 0.000 1.078 139 L CA 1.344 56.085 54.840 -0.164 0.000 0.749 139 L CB -0.679 41.230 42.059 -0.249 0.000 0.901 139 L HN 0.231 nan 8.230 nan 0.000 0.433 140 E N 0.180 120.296 120.200 -0.140 0.000 2.086 140 E HA -0.314 3.771 4.350 -0.442 0.000 0.200 140 E C 1.754 178.325 176.600 -0.049 0.000 1.012 140 E CA 1.866 58.220 56.400 -0.075 0.000 0.812 140 E CB -0.187 29.514 29.700 0.003 0.000 0.743 140 E HN 0.438 nan 8.360 nan 0.000 0.453 141 D N 0.218 120.597 120.400 -0.034 0.000 2.084 141 D HA -0.133 4.242 4.640 -0.442 0.000 0.194 141 D C 1.888 178.176 176.300 -0.020 0.000 0.990 141 D CA 1.740 55.731 54.000 -0.016 0.000 0.826 141 D CB -0.141 40.656 40.800 -0.006 0.000 0.971 141 D HN 0.141 nan 8.370 nan 0.000 0.453 142 A N -0.422 122.381 122.820 -0.029 0.000 1.898 142 A HA -0.114 3.940 4.320 -0.442 0.000 0.216 142 A C 2.679 180.205 177.584 -0.098 0.000 1.181 142 A CA 1.453 53.489 52.037 -0.001 0.000 0.620 142 A CB -0.964 18.046 19.000 0.017 0.000 0.819 142 A HN 0.490 nan 8.150 nan 0.000 0.442 143 C N -0.974 118.226 119.300 -0.166 0.000 2.440 143 C HA -0.022 4.173 4.460 -0.442 0.000 0.278 143 C C 2.694 177.551 174.990 -0.223 0.000 1.295 143 C CA 1.299 60.168 59.018 -0.248 0.000 1.738 143 C CB -0.848 26.735 27.740 -0.262 0.000 1.987 143 C HN 0.789 nan 8.230 nan 0.000 0.492 144 E N 1.812 121.934 120.200 -0.131 0.000 2.031 144 E HA -0.169 3.916 4.350 -0.442 0.000 0.193 144 E C 2.005 178.538 176.600 -0.111 0.000 0.994 144 E CA 1.492 57.838 56.400 -0.090 0.000 0.800 144 E CB -0.589 29.109 29.700 -0.004 0.000 0.752 144 E HN 0.477 nan 8.360 nan 0.000 0.447 145 N N -0.056 118.606 118.700 -0.063 0.000 2.223 145 N HA -0.145 4.330 4.740 -0.442 0.000 0.185 145 N C 1.852 177.309 175.510 -0.088 0.000 1.016 145 N CA 1.124 54.159 53.050 -0.025 0.000 0.863 145 N CB -0.214 38.309 38.487 0.060 0.000 0.983 145 N HN 0.257 nan 8.380 nan 0.000 0.429 146 L N 0.858 121.926 121.223 -0.258 0.000 2.046 146 L HA -0.063 4.012 4.340 -0.442 0.000 0.208 146 L C 2.083 178.666 176.870 -0.479 0.000 1.077 146 L CA 1.221 55.694 54.840 -0.612 0.000 0.747 146 L CB -0.741 40.733 42.059 -0.976 0.000 0.896 146 L HN 0.050 nan 8.230 nan 0.000 0.432 147 I N -0.394 119.919 120.570 -0.429 0.000 2.252 147 I HA -0.246 3.658 4.170 -0.442 0.000 0.245 147 I C 2.263 178.180 176.117 -0.334 0.000 1.102 147 I CA 1.436 62.452 61.300 -0.473 0.000 1.385 147 I CB -0.302 37.342 38.000 -0.592 0.000 1.064 147 I HN 0.298 nan 8.210 nan 0.000 0.414 148 I N 0.351 120.776 120.570 -0.242 0.000 2.127 148 I HA -0.337 3.568 4.170 -0.442 0.000 0.241 148 I C 2.379 178.453 176.117 -0.072 0.000 1.075 148 I CA 1.316 62.549 61.300 -0.113 0.000 1.334 148 I CB -0.649 37.324 38.000 -0.045 0.000 1.040 148 I HN 0.125 nan 8.210 nan 0.000 0.405 149 K N 0.714 121.070 120.400 -0.074 0.000 2.057 149 K HA -0.076 3.979 4.320 -0.442 0.000 0.206 149 K C 2.144 178.713 176.600 -0.052 0.000 1.050 149 K CA 1.314 57.586 56.287 -0.025 0.000 0.935 149 K CB -0.571 31.965 32.500 0.061 0.000 0.715 149 K HN 0.338 nan 8.250 nan 0.000 0.439 150 L N 1.329 122.475 121.223 -0.129 0.000 2.083 150 L HA -0.164 3.911 4.340 -0.442 0.000 0.209 150 L C 2.351 179.274 176.870 0.087 0.000 1.083 150 L CA 1.100 55.918 54.840 -0.038 0.000 0.752 150 L CB -0.292 41.716 42.059 -0.084 0.000 0.899 150 L HN 0.123 nan 8.230 nan 0.000 0.433 151 E N 0.194 120.422 120.200 0.045 0.000 2.150 151 E HA -0.204 3.881 4.350 -0.442 0.000 0.193 151 E C 2.004 178.647 176.600 0.072 0.000 0.985 151 E CA 1.014 57.467 56.400 0.089 0.000 0.814 151 E CB -0.006 29.724 29.700 0.051 0.000 0.752 151 E HN 0.588 nan 8.360 nan 0.000 0.466 152 E N -0.162 120.067 120.200 0.050 0.000 2.216 152 E HA 0.076 4.161 4.350 -0.442 0.000 0.192 152 E C 1.019 177.656 176.600 0.062 0.000 0.988 152 E CA 0.581 57.011 56.400 0.050 0.000 0.834 152 E CB 0.348 30.072 29.700 0.040 0.000 0.772 152 E HN 0.213 nan 8.360 nan 0.000 0.479 153 G N 0.527 109.373 108.800 0.075 0.000 2.332 153 G HA2 -0.058 3.637 3.960 -0.442 0.000 0.265 153 G HA3 -0.058 3.637 3.960 -0.442 0.000 0.265 153 G C -1.395 173.576 174.900 0.118 0.000 1.329 153 G CA -1.056 44.099 45.100 0.092 0.000 0.949 153 G HN -0.038 nan 8.290 nan 0.000 0.476 154 K N 0.093 120.577 120.400 0.140 0.000 2.527 154 K HA 0.322 4.376 4.320 -0.442 0.000 0.278 154 K C 0.531 177.223 176.600 0.153 0.000 0.981 154 K CA 0.199 56.607 56.287 0.202 0.000 1.009 154 K CB 0.105 32.722 32.500 0.194 0.000 0.895 154 K HN 0.372 nan 8.250 nan 0.000 0.493 155 L N 5.390 126.691 121.223 0.129 0.000 2.319 155 L HA 0.237 4.312 4.340 -0.442 0.000 0.280 155 L C -0.238 176.768 176.870 0.227 0.000 1.099 155 L CA -0.358 54.459 54.840 -0.039 0.000 0.828 155 L CB 0.376 42.007 42.059 -0.715 0.000 1.150 155 L HN 0.451 nan 8.230 nan 0.000 0.442 156 I N 3.572 124.269 120.570 0.211 0.000 2.545 156 I HA 0.538 4.443 4.170 -0.442 0.000 0.292 156 I C -0.269 175.984 176.117 0.226 0.000 1.040 156 I CA -0.400 61.045 61.300 0.242 0.000 1.068 156 I CB 1.627 39.714 38.000 0.145 0.000 1.251 156 I HN 0.643 nan 8.210 nan 0.000 0.424 157 N N 0.000 118.834 118.700 0.223 0.000 1.763 157 N HA 0.000 4.475 4.740 -0.442 0.000 0.220 157 N CA 0.000 53.133 53.050 0.138 0.000 0.885 157 N CB 0.000 38.645 38.487 0.263 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667