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 2wh2_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.222 0.000 1.302 2 I N 2.688 123.303 120.570 0.075 0.000 2.440 2 I HA 0.526 4.696 4.170 0.000 0.000 0.294 2 I C -0.064 176.142 176.117 0.148 0.000 0.995 2 I CA 0.380 61.731 61.300 0.085 0.000 1.306 2 I CB 1.577 39.615 38.000 0.063 0.000 1.407 2 I HN 0.906 nan 8.210 nan 0.000 0.501 3 Q N 8.101 127.980 119.800 0.132 0.000 2.416 3 Q HA 0.518 4.858 4.340 0.000 0.000 0.281 3 Q C -2.861 173.200 176.000 0.101 0.000 1.067 3 Q CA -1.720 54.175 55.803 0.154 0.000 0.809 3 Q CB 3.174 32.043 28.738 0.218 0.000 1.418 3 Q HN 0.293 nan 8.270 nan 0.000 0.411 4 P HA -0.070 nan 4.420 nan 0.000 0.262 4 P C -0.404 176.940 177.300 0.074 0.000 1.182 4 P CA 0.803 63.943 63.100 0.066 0.000 0.761 4 P CB 1.278 33.007 31.700 0.048 0.000 0.795 5 Q N -0.274 119.579 119.800 0.088 0.000 3.362 5 Q HA -0.097 4.243 4.340 0.000 0.000 0.178 5 Q C -0.317 175.770 176.000 0.145 0.000 0.640 5 Q CA 1.516 57.380 55.803 0.101 0.000 1.137 5 Q CB -2.278 26.497 28.738 0.062 0.000 0.832 5 Q HN 0.553 nan 8.270 nan 0.000 1.128 6 T N 1.419 116.056 114.554 0.138 0.000 2.919 6 T HA 0.354 4.704 4.350 0.000 0.000 0.302 6 T C -0.212 174.659 174.700 0.286 0.000 1.031 6 T CA 0.029 62.226 62.100 0.161 0.000 1.127 6 T CB 0.223 69.153 68.868 0.104 0.000 0.952 6 T HN 0.095 nan 8.240 nan 0.000 0.540 7 Y N 2.154 122.457 120.300 0.005 0.000 2.301 7 Y HA 0.461 5.011 4.550 0.000 0.000 0.325 7 Y C 0.056 175.955 175.900 -0.002 0.000 1.203 7 Y CA -1.417 56.684 58.100 0.002 0.000 1.255 7 Y CB 0.729 39.190 38.460 0.002 0.000 1.232 7 Y HN 0.265 nan 8.280 nan 0.000 0.501 8 L N 3.078 124.295 121.223 -0.009 0.000 2.409 8 L HA 0.274 4.614 4.340 0.000 0.000 0.272 8 L C -0.374 176.466 176.870 -0.050 0.000 0.980 8 L CA -0.993 53.834 54.840 -0.022 0.000 0.826 8 L CB 1.778 43.809 42.059 -0.047 0.000 1.268 8 L HN 0.618 nan 8.230 nan 0.000 0.407 9 E N 2.002 122.192 120.200 -0.017 0.000 2.360 9 E HA 0.307 4.657 4.350 0.000 0.000 0.269 9 E C -0.433 176.148 176.600 -0.032 0.000 1.022 9 E CA -0.293 56.099 56.400 -0.014 0.000 0.887 9 E CB 1.249 30.953 29.700 0.005 0.000 0.990 9 E HN 0.350 nan 8.360 nan 0.000 0.426 10 V N 2.123 122.022 119.914 -0.025 0.000 2.546 10 V HA 0.578 4.698 4.120 0.000 0.000 0.284 10 V C 0.773 176.868 176.094 0.002 0.000 1.050 10 V CA 0.224 62.506 62.300 -0.031 0.000 0.981 10 V CB 1.196 33.002 31.823 -0.028 0.000 0.990 10 V HN 0.775 nan 8.190 nan 0.000 0.474 11 A N 2.939 125.725 122.820 -0.056 0.000 2.178 11 A HA 0.234 4.554 4.320 0.000 0.000 0.211 11 A C 0.755 178.189 177.584 -0.251 0.000 1.157 11 A CA 0.680 52.667 52.037 -0.082 0.000 0.780 11 A CB -0.603 18.310 19.000 -0.146 0.000 0.828 11 A HN 1.061 nan 8.150 nan 0.000 0.476 12 D N -1.371 118.900 120.400 -0.216 0.000 2.506 12 D HA 0.210 4.850 4.640 0.000 0.000 0.254 12 D C 0.040 176.299 176.300 -0.069 0.000 1.089 12 D CA -0.440 53.348 54.000 -0.353 0.000 1.050 12 D CB -0.049 40.607 40.800 -0.240 0.000 1.221 12 D HN 0.081 nan 8.370 nan 0.000 0.589 13 N N -1.708 116.965 118.700 -0.044 0.000 2.383 13 N HA -0.028 4.712 4.740 0.000 0.000 0.192 13 N C 0.818 176.367 175.510 0.064 0.000 1.141 13 N CA -0.021 53.123 53.050 0.157 0.000 0.851 13 N CB -0.223 38.384 38.487 0.200 0.000 0.976 13 N HN 0.321 nan 8.380 nan 0.000 0.465 14 T N -0.453 114.107 114.554 0.010 0.000 2.751 14 T HA -0.126 4.224 4.350 0.000 0.000 0.268 14 T C 1.549 176.254 174.700 0.009 0.000 1.045 14 T CA 2.029 64.127 62.100 -0.003 0.000 1.142 14 T CB -0.554 68.300 68.868 -0.023 0.000 0.851 14 T HN 0.729 nan 8.240 nan 0.000 0.474 15 G N -0.073 108.741 108.800 0.023 0.000 2.255 15 G HA2 0.083 4.043 3.960 0.000 0.000 0.196 15 G HA3 0.083 4.043 3.960 0.000 0.000 0.196 15 G C 0.146 175.051 174.900 0.008 0.000 0.998 15 G CA -0.036 45.075 45.100 0.017 0.000 0.656 15 G HN 0.880 nan 8.290 nan 0.000 0.490 16 A N 0.013 122.834 122.820 0.000 0.000 2.286 16 A HA 0.868 5.188 4.320 0.000 0.000 0.286 16 A C 1.231 178.811 177.584 -0.008 0.000 1.097 16 A CA 0.152 52.180 52.037 -0.016 0.000 0.821 16 A CB 0.740 19.719 19.000 -0.035 0.000 1.076 16 A HN 0.164 nan 8.150 nan 0.000 0.490 17 R N 0.143 120.629 120.500 -0.023 0.000 2.196 17 R HA 0.251 4.591 4.340 0.000 0.000 0.186 17 R C -0.200 176.075 176.300 -0.041 0.000 1.163 17 R CA 0.826 56.917 56.100 -0.015 0.000 1.146 17 R CB -0.228 30.066 30.300 -0.010 0.000 1.113 17 R HN 0.727 nan 8.270 nan 0.000 0.513 18 K N 1.084 121.433 120.400 -0.086 0.000 2.375 18 K HA 0.562 4.882 4.320 0.000 0.000 0.249 18 K C -0.512 175.915 176.600 -0.289 0.000 0.942 18 K CA -0.560 55.623 56.287 -0.175 0.000 0.806 18 K CB 2.808 35.203 32.500 -0.174 0.000 1.227 18 K HN 0.081 nan 8.250 nan 0.000 0.430 19 I N -1.353 118.996 120.570 -0.368 0.000 2.802 19 I HA 0.502 4.672 4.170 0.000 0.000 0.298 19 I C -1.143 174.721 176.117 -0.422 0.000 1.176 19 I CA -1.108 59.983 61.300 -0.349 0.000 1.025 19 I CB 2.299 40.193 38.000 -0.176 0.000 1.243 19 I HN 0.582 nan 8.210 nan 0.000 0.424 20 M N 5.430 124.839 119.600 -0.317 0.000 2.300 20 M HA 0.418 4.898 4.480 0.000 0.000 0.348 20 M C -0.732 175.561 176.300 -0.011 0.000 1.151 20 M CA -0.476 54.767 55.300 -0.095 0.000 1.046 20 M CB 1.493 34.138 32.600 0.076 0.000 1.647 20 M HN 0.958 nan 8.290 nan 0.000 0.451 21 C N 6.960 126.285 119.300 0.041 0.000 2.619 21 C HA 0.168 4.628 4.460 0.000 0.000 0.389 21 C C 1.540 176.553 174.990 0.039 0.000 1.314 21 C CA -0.577 58.461 59.018 0.034 0.000 1.678 21 C CB -1.124 26.646 27.740 0.050 0.000 2.398 21 C HN 0.932 nan 8.230 nan 0.000 0.582 22 I N 3.806 124.389 120.570 0.022 0.000 2.585 22 I HA 0.178 4.348 4.170 0.000 0.000 0.254 22 I C 1.224 177.354 176.117 0.022 0.000 1.129 22 I CA 1.113 62.426 61.300 0.023 0.000 1.455 22 I CB -0.783 37.225 38.000 0.012 0.000 1.111 22 I HN 0.652 nan 8.210 nan 0.000 0.433 23 R N -0.701 119.810 120.500 0.019 0.000 2.663 23 R HA 0.417 4.757 4.340 0.000 0.000 0.267 23 R C -1.658 174.653 176.300 0.019 0.000 1.038 23 R CA -0.532 55.578 56.100 0.017 0.000 0.886 23 R CB 1.642 31.950 30.300 0.012 0.000 1.249 23 R HN -0.235 nan 8.270 nan 0.000 0.463 24 V N 5.913 125.838 119.914 0.019 0.000 2.277 24 V HA 0.447 4.567 4.120 0.000 0.000 0.269 24 V C -0.623 175.482 176.094 0.018 0.000 1.036 24 V CA -0.686 61.628 62.300 0.023 0.000 0.821 24 V CB 0.586 32.427 31.823 0.029 0.000 1.052 24 V HN 0.699 nan 8.190 nan 0.000 0.462 25 L N 7.822 129.058 121.223 0.022 0.000 2.698 25 L HA 0.265 4.605 4.340 0.000 0.000 0.272 25 L C 0.609 177.494 176.870 0.025 0.000 1.154 25 L CA 0.788 55.642 54.840 0.023 0.000 0.964 25 L CB -0.283 41.793 42.059 0.029 0.000 1.272 25 L HN 0.766 nan 8.230 nan 0.000 0.483 26 K N 1.349 121.759 120.400 0.016 0.000 1.636 26 K HA 0.319 4.639 4.320 0.000 0.000 0.293 26 K C 0.571 177.174 176.600 0.005 0.000 0.829 26 K CA -0.194 56.101 56.287 0.014 0.000 0.384 26 K CB -0.068 32.440 32.500 0.014 0.000 3.022 26 K HN 0.487 nan 8.250 nan 0.000 1.074 27 G N 0.463 109.262 108.800 -0.001 0.000 2.441 27 G HA2 -0.006 3.954 3.960 0.000 0.000 0.258 27 G HA3 -0.006 3.954 3.960 0.000 0.000 0.258 27 G C 0.616 175.511 174.900 -0.008 0.000 1.487 27 G CA 0.550 45.647 45.100 -0.006 0.000 1.058 27 G HN 0.498 nan 8.290 nan 0.000 0.552 28 S N -1.332 114.361 115.700 -0.011 0.000 2.575 28 S HA 0.085 4.555 4.470 0.000 0.000 0.215 28 S C 0.585 175.174 174.600 -0.017 0.000 0.966 28 S CA 0.476 58.669 58.200 -0.011 0.000 0.911 28 S CB -0.190 63.004 63.200 -0.010 0.000 0.780 28 S HN 0.830 nan 8.310 nan 0.000 0.514 29 N N 0.071 118.757 118.700 -0.025 0.000 2.628 29 N HA 0.233 4.973 4.740 0.000 0.000 0.235 29 N C -0.563 174.911 175.510 -0.060 0.000 1.390 29 N CA -0.071 52.956 53.050 -0.038 0.000 1.380 29 N CB -0.498 37.966 38.487 -0.037 0.000 1.444 29 N HN 0.288 nan 8.380 nan 0.000 0.573 30 A N 0.843 123.631 122.820 -0.055 0.000 2.520 30 A HA 0.296 4.616 4.320 0.000 0.000 0.245 30 A C 1.190 178.688 177.584 -0.142 0.000 1.072 30 A CA -0.146 51.844 52.037 -0.079 0.000 0.761 30 A CB 0.575 19.552 19.000 -0.038 0.000 1.004 30 A HN 0.258 nan 8.150 nan 0.000 0.499 31 K N 1.533 121.765 120.400 -0.280 0.000 1.967 31 K HA -0.060 4.260 4.320 0.000 0.000 0.212 31 K C 0.042 176.335 176.600 -0.511 0.000 1.044 31 K CA 1.668 57.624 56.287 -0.553 0.000 0.942 31 K CB -0.515 31.339 32.500 -1.075 0.000 0.726 31 K HN 0.767 nan 8.250 nan 0.000 0.440 32 Y N -0.944 119.366 120.300 0.016 0.000 2.730 32 Y HA 0.624 5.174 4.550 0.000 0.000 0.325 32 Y C -0.204 175.708 175.900 0.019 0.000 1.132 32 Y CA -1.816 56.295 58.100 0.018 0.000 1.206 32 Y CB 0.967 39.438 38.460 0.019 0.000 1.390 32 Y HN 0.048 nan 8.280 nan 0.000 0.555 33 A N 0.113 123.058 122.820 0.209 0.000 2.455 33 A HA 0.687 5.007 4.320 0.000 0.000 0.300 33 A C -0.730 176.914 177.584 0.100 0.000 1.040 33 A CA -0.482 51.625 52.037 0.116 0.000 0.697 33 A CB 1.760 20.807 19.000 0.078 0.000 1.265 33 A HN 0.665 nan 8.150 nan 0.000 0.407 34 T N 0.100 114.702 114.554 0.080 0.000 2.773 34 T HA 0.536 4.886 4.350 0.000 0.000 0.278 34 T C -0.336 174.392 174.700 0.046 0.000 1.011 34 T CA -0.305 61.834 62.100 0.064 0.000 1.014 34 T CB 1.042 69.952 68.868 0.071 0.000 1.293 34 T HN 1.037 nan 8.240 nan 0.000 0.554 35 V N 2.150 122.091 119.914 0.044 0.000 2.717 35 V HA 0.239 4.359 4.120 0.000 0.000 0.302 35 V C 1.773 177.888 176.094 0.035 0.000 1.097 35 V CA 1.722 64.038 62.300 0.027 0.000 1.262 35 V CB -0.327 31.532 31.823 0.059 0.000 0.846 35 V HN 1.339 nan 8.190 nan 0.000 0.485 36 G N 3.222 112.020 108.800 -0.004 0.000 2.175 36 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 36 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 36 G C -0.120 174.856 174.900 0.126 0.000 0.982 36 G CA 0.071 45.213 45.100 0.070 0.000 0.641 36 G HN 0.687 nan 8.290 nan 0.000 0.527 37 D N 0.040 120.473 120.400 0.055 0.000 2.229 37 D HA 0.554 5.194 4.640 0.000 0.000 0.249 37 D C 0.610 176.937 176.300 0.045 0.000 1.027 37 D CA -0.188 53.857 54.000 0.075 0.000 0.923 37 D CB 2.137 42.972 40.800 0.058 0.000 1.174 37 D HN 0.133 nan 8.370 nan 0.000 0.443 38 V N 2.185 122.146 119.914 0.080 0.000 2.539 38 V HA 0.535 4.655 4.120 0.000 0.000 0.292 38 V C 0.494 176.607 176.094 0.031 0.000 1.045 38 V CA -0.674 61.661 62.300 0.058 0.000 0.945 38 V CB 1.273 33.158 31.823 0.105 0.000 0.993 38 V HN 0.432 nan 8.190 nan 0.000 0.464 39 I N 1.103 121.679 120.570 0.010 0.000 2.752 39 I HA 0.737 4.907 4.170 0.000 0.000 0.295 39 I C -0.801 175.317 176.117 0.002 0.000 1.219 39 I CA -0.901 60.405 61.300 0.009 0.000 1.030 39 I CB 2.171 40.175 38.000 0.006 0.000 1.259 39 I HN 0.290 nan 8.210 nan 0.000 0.423 40 V N 4.094 124.011 119.914 0.006 0.000 3.083 40 V HA 0.904 5.024 4.120 0.000 0.000 0.306 40 V C 0.605 176.696 176.094 -0.005 0.000 1.077 40 V CA 0.370 62.670 62.300 0.000 0.000 1.073 40 V CB 1.342 33.168 31.823 0.004 0.000 1.081 40 V HN 1.087 nan 8.190 nan 0.000 0.474 41 A N 2.049 124.861 122.820 -0.013 0.000 2.586 41 A HA 0.750 5.071 4.320 0.000 0.000 0.290 41 A C -0.762 176.806 177.584 -0.027 0.000 1.086 41 A CA -0.225 51.798 52.037 -0.022 0.000 0.665 41 A CB 1.674 20.650 19.000 -0.040 0.000 1.279 41 A HN 0.803 nan 8.150 nan 0.000 0.423 42 S N -0.366 115.312 115.700 -0.036 0.000 2.537 42 S HA 0.648 5.118 4.470 0.000 0.000 0.301 42 S C -0.654 173.904 174.600 -0.070 0.000 1.092 42 S CA -0.427 57.751 58.200 -0.036 0.000 1.048 42 S CB 1.225 64.414 63.200 -0.018 0.000 1.053 42 S HN 1.260 nan 8.310 nan 0.000 0.501 43 V N 5.801 125.679 119.914 -0.061 0.000 2.461 43 V HA 0.363 4.483 4.120 0.000 0.000 0.275 43 V C 0.894 176.937 176.094 -0.085 0.000 1.047 43 V CA -0.370 61.881 62.300 -0.081 0.000 0.955 43 V CB 1.227 33.018 31.823 -0.054 0.000 0.988 43 V HN 0.862 nan 8.190 nan 0.000 0.471 44 K N 3.165 123.480 120.400 -0.142 0.000 2.361 44 K HA 0.191 4.511 4.320 0.000 0.000 0.194 44 K C 0.365 176.933 176.600 -0.054 0.000 1.032 44 K CA 0.351 56.573 56.287 -0.108 0.000 1.048 44 K CB 0.512 32.869 32.500 -0.239 0.000 0.842 44 K HN 1.011 nan 8.250 nan 0.000 0.526 45 E N -1.316 118.845 120.200 -0.065 0.000 2.552 45 E HA 0.549 4.899 4.350 0.000 0.000 0.297 45 E C -1.655 174.926 176.600 -0.031 0.000 1.038 45 E CA -0.793 55.590 56.400 -0.028 0.000 0.856 45 E CB 0.873 30.570 29.700 -0.005 0.000 1.222 45 E HN -0.062 nan 8.360 nan 0.000 0.422 46 A N 2.183 124.993 122.820 -0.017 0.000 2.588 46 A HA 0.722 5.042 4.320 0.000 0.000 0.290 46 A C -1.346 176.235 177.584 -0.005 0.000 1.136 46 A CA -0.864 51.165 52.037 -0.013 0.000 0.681 46 A CB 0.902 19.893 19.000 -0.015 0.000 1.282 46 A HN 0.464 nan 8.150 nan 0.000 0.421 47 I N 1.283 121.853 120.570 -0.001 0.000 2.696 47 I HA 0.288 4.458 4.170 0.000 0.000 0.284 47 I C -1.200 174.917 176.117 0.001 0.000 1.129 47 I CA -1.188 60.113 61.300 0.001 0.000 1.410 47 I CB 0.379 38.381 38.000 0.004 0.000 1.399 47 I HN 0.535 nan 8.210 nan 0.000 0.579 48 P HA -0.254 nan 4.420 nan 0.000 0.209 48 P C 1.458 178.759 177.300 0.001 0.000 1.080 48 P CA 1.680 64.780 63.100 0.000 0.000 0.971 48 P CB 0.059 31.759 31.700 -0.000 0.000 0.768 49 R N -0.820 119.681 120.500 0.002 0.000 2.094 49 R HA -0.033 4.307 4.340 0.000 0.000 0.239 49 R C 1.355 177.657 176.300 0.003 0.000 1.137 49 R CA 1.467 57.569 56.100 0.003 0.000 0.943 49 R CB -2.158 28.145 30.300 0.004 0.000 0.850 49 R HN 0.418 nan 8.270 nan 0.000 0.433 50 G N 0.223 109.026 108.800 0.005 0.000 3.074 50 G HA2 -0.150 3.810 3.960 0.000 0.000 0.339 50 G HA3 -0.150 3.810 3.960 0.000 0.000 0.339 50 G C 0.995 175.896 174.900 0.003 0.000 0.185 50 G CA 0.520 45.622 45.100 0.004 0.000 1.253 50 G HN 0.501 nan 8.290 nan 0.000 0.552 51 A N 2.173 124.995 122.820 0.003 0.000 2.015 51 A HA 0.395 4.715 4.320 0.000 0.000 0.219 51 A C 1.370 178.952 177.584 -0.003 0.000 1.163 51 A CA 2.018 54.055 52.037 0.000 0.000 0.646 51 A CB 0.224 19.224 19.000 -0.001 0.000 0.806 51 A HN 1.861 nan 8.150 nan 0.000 0.448 52 V N 1.072 120.983 119.914 -0.005 0.000 2.709 52 V HA 0.428 4.548 4.120 0.000 0.000 0.308 52 V C -0.785 175.304 176.094 -0.010 0.000 1.062 52 V CA -1.092 61.203 62.300 -0.009 0.000 0.901 52 V CB 1.996 33.811 31.823 -0.014 0.000 1.003 52 V HN 0.562 nan 8.190 nan 0.000 0.425 53 K N 4.274 124.669 120.400 -0.009 0.000 2.209 53 K HA 0.550 4.870 4.320 0.000 0.000 0.238 53 K C -0.179 176.413 176.600 -0.013 0.000 1.028 53 K CA -0.604 55.678 56.287 -0.009 0.000 0.935 53 K CB 1.128 33.625 32.500 -0.006 0.000 1.162 53 K HN 0.683 nan 8.250 nan 0.000 0.485 54 E N -0.512 119.681 120.200 -0.012 0.000 2.404 54 E HA 0.195 4.545 4.350 0.000 0.000 0.261 54 E C 0.212 176.805 176.600 -0.012 0.000 1.074 54 E CA 0.477 56.868 56.400 -0.015 0.000 0.917 54 E CB 0.114 29.809 29.700 -0.008 0.000 0.965 54 E HN 0.821 nan 8.360 nan 0.000 0.433 55 G N 2.454 111.246 108.800 -0.014 0.000 2.295 55 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 55 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 55 G C -0.873 174.021 174.900 -0.010 0.000 1.055 55 G CA 0.166 45.260 45.100 -0.009 0.000 0.922 55 G HN 0.467 nan 8.290 nan 0.000 0.503 56 D N -1.063 119.328 120.400 -0.016 0.000 2.481 56 D HA 0.576 5.216 4.640 0.000 0.000 0.244 56 D C 0.214 176.504 176.300 -0.017 0.000 1.057 56 D CA -0.515 53.477 54.000 -0.014 0.000 0.848 56 D CB 2.080 42.871 40.800 -0.015 0.000 1.388 56 D HN 0.093 nan 8.370 nan 0.000 0.475 57 V N 1.534 121.441 119.914 -0.012 0.000 2.509 57 V HA 0.614 4.734 4.120 0.000 0.000 0.284 57 V C 0.453 176.539 176.094 -0.013 0.000 1.047 57 V CA -0.391 61.902 62.300 -0.012 0.000 0.952 57 V CB 1.353 33.172 31.823 -0.006 0.000 0.988 57 V HN 0.516 nan 8.190 nan 0.000 0.469 58 V N 2.279 122.183 119.914 -0.017 0.000 3.202 58 V HA 0.714 4.834 4.120 0.000 0.000 0.306 58 V C -0.888 175.196 176.094 -0.015 0.000 1.283 58 V CA -1.141 61.149 62.300 -0.017 0.000 1.065 58 V CB 2.275 34.083 31.823 -0.025 0.000 1.079 58 V HN 0.716 nan 8.190 nan 0.000 0.448 59 K N 0.464 120.856 120.400 -0.013 0.000 2.258 59 K HA 0.981 5.301 4.320 0.000 0.000 0.236 59 K C -0.634 175.951 176.600 -0.025 0.000 1.008 59 K CA -0.357 55.925 56.287 -0.009 0.000 0.869 59 K CB 2.064 34.569 32.500 0.009 0.000 1.171 59 K HN 1.480 nan 8.250 nan 0.000 0.447 60 A N 0.270 123.070 122.820 -0.034 0.000 2.581 60 A HA 0.356 4.676 4.320 0.000 0.000 0.294 60 A C -1.908 175.608 177.584 -0.114 0.000 1.035 60 A CA -0.665 51.325 52.037 -0.078 0.000 0.684 60 A CB 1.174 20.124 19.000 -0.083 0.000 1.282 60 A HN 0.375 nan 8.150 nan 0.000 0.417 61 V N 2.185 121.961 119.914 -0.230 0.000 2.472 61 V HA 0.628 4.748 4.120 0.000 0.000 0.290 61 V C -0.104 175.824 176.094 -0.276 0.000 1.037 61 V CA -0.403 61.683 62.300 -0.356 0.000 0.908 61 V CB 1.491 32.752 31.823 -0.938 0.000 0.985 61 V HN 1.044 nan 8.190 nan 0.000 0.454 62 V N 7.137 126.938 119.914 -0.187 0.000 2.637 62 V HA 0.184 4.304 4.120 0.000 0.000 0.296 62 V C 1.053 177.049 176.094 -0.164 0.000 1.046 62 V CA 0.710 62.930 62.300 -0.134 0.000 1.066 62 V CB 1.109 32.895 31.823 -0.063 0.000 0.968 62 V HN 0.988 nan 8.190 nan 0.000 0.483 63 V N 1.431 121.246 119.914 -0.165 0.000 3.548 63 V HA 0.501 4.621 4.120 0.000 0.000 0.279 63 V C 0.536 176.492 176.094 -0.230 0.000 1.446 63 V CA 0.056 62.244 62.300 -0.187 0.000 1.023 63 V CB 0.003 31.697 31.823 -0.215 0.000 0.820 63 V HN 0.842 nan 8.190 nan 0.000 0.438 64 R N 0.986 121.362 120.500 -0.208 0.000 2.536 64 R HA 0.593 4.933 4.340 0.000 0.000 0.269 64 R C -0.888 175.392 176.300 -0.034 0.000 1.113 64 R CA 0.353 56.294 56.100 -0.265 0.000 0.948 64 R CB 2.070 32.023 30.300 -0.578 0.000 1.237 64 R HN 0.489 nan 8.270 nan 0.000 0.441 65 T N -1.702 112.934 114.554 0.137 0.000 2.926 65 T HA 0.349 4.699 4.350 0.000 0.000 0.289 65 T C 0.528 175.335 174.700 0.178 0.000 1.054 65 T CA -0.849 61.321 62.100 0.118 0.000 1.015 65 T CB 2.279 71.201 68.868 0.091 0.000 1.167 65 T HN 0.480 nan 8.240 nan 0.000 0.526 66 K N 0.039 120.500 120.400 0.101 0.000 2.361 66 K HA 0.277 4.597 4.320 0.000 0.000 0.194 66 K C 0.452 177.079 176.600 0.045 0.000 1.032 66 K CA 0.292 56.631 56.287 0.087 0.000 1.048 66 K CB -0.095 32.438 32.500 0.054 0.000 0.842 66 K HN 0.512 nan 8.250 nan 0.000 0.526 67 K N 3.005 123.424 120.400 0.032 0.000 2.267 67 K HA 0.057 4.377 4.320 0.000 0.000 0.282 67 K C -0.698 175.908 176.600 0.011 0.000 1.078 67 K CA -0.489 55.798 56.287 0.001 0.000 0.903 67 K CB 0.430 32.914 32.500 -0.028 0.000 1.111 67 K HN 0.184 nan 8.250 nan 0.000 0.475 68 E N 4.215 124.409 120.200 -0.011 0.000 2.604 68 E HA -0.113 4.237 4.350 0.000 0.000 0.267 68 E C -0.654 175.944 176.600 -0.004 0.000 0.970 68 E CA 0.369 56.754 56.400 -0.025 0.000 0.956 68 E CB 0.148 29.821 29.700 -0.044 0.000 0.939 68 E HN 0.411 nan 8.360 nan 0.000 0.465 69 I N 2.535 123.106 120.570 0.002 0.000 2.328 69 I HA 0.207 4.377 4.170 0.000 0.000 0.287 69 I C 0.486 176.608 176.117 0.008 0.000 1.012 69 I CA -0.524 60.790 61.300 0.023 0.000 1.195 69 I CB 1.018 39.051 38.000 0.055 0.000 1.350 69 I HN 0.250 nan 8.210 nan 0.000 0.464 70 K N 6.244 126.650 120.400 0.009 0.000 2.368 70 K HA 0.355 4.675 4.320 0.000 0.000 0.282 70 K C -0.139 176.468 176.600 0.011 0.000 1.035 70 K CA -0.536 55.754 56.287 0.004 0.000 0.973 70 K CB 0.679 33.182 32.500 0.005 0.000 0.957 70 K HN 0.371 nan 8.250 nan 0.000 0.474 71 R N 3.449 123.952 120.500 0.006 0.000 2.428 71 R HA 0.145 4.485 4.340 0.000 0.000 0.294 71 R C -1.704 174.602 176.300 0.008 0.000 1.000 71 R CA -2.179 53.928 56.100 0.010 0.000 0.960 71 R CB 0.537 30.842 30.300 0.007 0.000 1.076 71 R HN 0.484 nan 8.270 nan 0.000 0.475 72 P HA -0.163 nan 4.420 nan 0.000 0.222 72 P C 0.244 177.548 177.300 0.006 0.000 1.147 72 P CA 1.154 64.259 63.100 0.009 0.000 0.790 72 P CB 0.126 31.832 31.700 0.011 0.000 0.780 73 D N -0.951 119.453 120.400 0.006 0.000 2.390 73 D HA 0.049 4.689 4.640 0.000 0.000 0.235 73 D C 1.443 177.744 176.300 0.001 0.000 1.040 73 D CA 0.842 54.844 54.000 0.003 0.000 0.923 73 D CB -1.073 39.729 40.800 0.004 0.000 0.886 73 D HN 0.266 nan 8.370 nan 0.000 0.532 74 G N -0.618 108.182 108.800 0.000 0.000 2.179 74 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 74 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 74 G C 0.394 175.290 174.900 -0.007 0.000 0.977 74 G CA 0.551 45.650 45.100 -0.002 0.000 0.641 74 G HN 0.932 nan 8.290 nan 0.000 0.533 75 S N -0.817 114.878 115.700 -0.008 0.000 2.739 75 S HA 0.989 5.459 4.470 0.000 0.000 0.306 75 S C -0.092 174.496 174.600 -0.020 0.000 1.115 75 S CA 0.415 58.605 58.200 -0.016 0.000 0.985 75 S CB 2.668 65.858 63.200 -0.017 0.000 1.133 75 S HN 2.031 nan 8.310 nan 0.000 0.541 76 A N -0.052 122.748 122.820 -0.034 0.000 2.572 76 A HA 0.788 5.108 4.320 0.000 0.000 0.295 76 A C -1.451 176.084 177.584 -0.082 0.000 1.072 76 A CA -0.630 51.380 52.037 -0.044 0.000 0.691 76 A CB 1.256 20.233 19.000 -0.039 0.000 1.291 76 A HN 1.098 nan 8.150 nan 0.000 0.404 77 I N 0.364 120.869 120.570 -0.108 0.000 2.569 77 I HA 0.847 5.018 4.170 0.000 0.000 0.296 77 I C -0.271 175.666 176.117 -0.300 0.000 1.028 77 I CA -0.605 60.559 61.300 -0.227 0.000 1.082 77 I CB 1.715 39.587 38.000 -0.215 0.000 1.264 77 I HN 0.822 nan 8.210 nan 0.000 0.429 78 R N 4.836 125.043 120.500 -0.489 0.000 2.739 78 R HA 0.631 4.971 4.340 0.000 0.000 0.271 78 R C -1.660 174.242 176.300 -0.664 0.000 1.010 78 R CA -0.427 55.436 56.100 -0.395 0.000 0.897 78 R CB 1.309 31.506 30.300 -0.171 0.000 1.236 78 R HN 0.547 nan 8.270 nan 0.000 0.466 79 F N -0.118 119.831 119.950 -0.001 0.000 2.990 79 F HA 0.401 4.928 4.527 0.000 0.000 0.357 79 F C 0.424 176.225 175.800 0.001 0.000 1.395 79 F CA -0.498 57.502 58.000 0.001 0.000 1.087 79 F CB 1.011 40.012 39.000 0.002 0.000 1.655 79 F HN 0.523 nan 8.300 nan 0.000 0.456 80 D N -1.031 119.529 120.400 0.266 0.000 2.563 80 D HA 0.198 4.838 4.640 0.000 0.000 0.237 80 D C -1.581 174.780 176.300 0.102 0.000 1.282 80 D CA 0.203 54.282 54.000 0.132 0.000 0.816 80 D CB 0.294 41.154 40.800 0.100 0.000 1.066 80 D HN 0.483 nan 8.370 nan 0.000 0.501 81 D N -1.483 118.984 120.400 0.112 0.000 2.742 81 D HA 0.154 4.794 4.640 0.000 0.000 0.262 81 D C -1.257 175.065 176.300 0.037 0.000 1.240 81 D CA -0.761 53.274 54.000 0.058 0.000 0.752 81 D CB 0.178 40.997 40.800 0.032 0.000 1.290 81 D HN -0.282 nan 8.370 nan 0.000 0.420 82 N N -0.527 118.186 118.700 0.022 0.000 2.511 82 N HA 0.711 5.451 4.740 0.000 0.000 0.249 82 N C -1.047 174.449 175.510 -0.023 0.000 0.971 82 N CA -0.401 52.652 53.050 0.005 0.000 0.938 82 N CB 1.856 40.359 38.487 0.027 0.000 1.131 82 N HN 0.682 nan 8.380 nan 0.000 0.505 83 A N 1.149 123.927 122.820 -0.069 0.000 2.423 83 A HA 0.976 5.296 4.320 0.000 0.000 0.304 83 A C -0.952 176.566 177.584 -0.110 0.000 1.104 83 A CA -0.627 51.360 52.037 -0.084 0.000 0.757 83 A CB 1.423 20.364 19.000 -0.098 0.000 1.313 83 A HN 0.612 nan 8.150 nan 0.000 0.423 84 A N -0.188 122.566 122.820 -0.109 0.000 2.593 84 A HA 0.767 5.087 4.320 0.000 0.000 0.290 84 A C -1.512 175.989 177.584 -0.138 0.000 1.126 84 A CA -0.469 51.487 52.037 -0.134 0.000 0.695 84 A CB 1.135 20.065 19.000 -0.117 0.000 1.290 84 A HN 1.387 nan 8.150 nan 0.000 0.414 85 V N 1.229 121.044 119.914 -0.166 0.000 2.495 85 V HA 0.359 4.479 4.120 0.000 0.000 0.298 85 V C -0.516 175.500 176.094 -0.130 0.000 1.031 85 V CA -0.367 61.839 62.300 -0.155 0.000 0.871 85 V CB 1.385 33.097 31.823 -0.185 0.000 0.988 85 V HN 0.701 nan 8.190 nan 0.000 0.432 86 I N 6.030 126.543 120.570 -0.096 0.000 2.710 86 I HA 0.089 4.259 4.170 0.000 0.000 0.286 86 I C 0.136 176.219 176.117 -0.057 0.000 1.181 86 I CA 0.853 62.112 61.300 -0.069 0.000 1.430 86 I CB 0.149 38.118 38.000 -0.052 0.000 1.367 86 I HN 0.286 nan 8.210 nan 0.000 0.577 87 I N 5.876 126.425 120.570 -0.036 0.000 2.648 87 I HA 0.300 4.470 4.170 0.000 0.000 0.304 87 I C 0.162 176.284 176.117 0.008 0.000 1.009 87 I CA -0.759 60.539 61.300 -0.002 0.000 1.114 87 I CB 1.581 39.596 38.000 0.026 0.000 1.293 87 I HN 0.683 nan 8.210 nan 0.000 0.449 88 N N 2.939 121.652 118.700 0.020 0.000 2.413 88 N HA 0.074 4.814 4.740 0.000 0.000 0.266 88 N C -0.013 175.511 175.510 0.023 0.000 1.238 88 N CA -0.297 52.762 53.050 0.015 0.000 0.972 88 N CB 0.493 38.988 38.487 0.013 0.000 1.210 88 N HN 0.353 nan 8.380 nan 0.000 0.547 89 N N -0.728 117.981 118.700 0.016 0.000 2.617 89 N HA -0.038 4.702 4.740 0.000 0.000 0.198 89 N C -0.427 175.094 175.510 0.018 0.000 1.317 89 N CA 0.530 53.590 53.050 0.017 0.000 0.892 89 N CB -0.014 38.479 38.487 0.010 0.000 1.041 89 N HN 0.517 nan 8.380 nan 0.000 0.450 90 Q N -0.270 119.543 119.800 0.022 0.000 2.089 90 Q HA 0.293 4.633 4.340 0.000 0.000 0.248 90 Q C -0.764 175.252 176.000 0.026 0.000 0.828 90 Q CA -0.333 55.480 55.803 0.015 0.000 1.102 90 Q CB 0.827 29.569 28.738 0.006 0.000 1.221 90 Q HN 0.004 nan 8.270 nan 0.000 0.455 91 L N 1.077 122.338 121.223 0.064 0.000 3.550 91 L HA -0.231 4.109 4.340 0.000 0.000 0.523 91 L C -0.846 176.114 176.870 0.150 0.000 1.312 91 L CA 1.373 56.297 54.840 0.139 0.000 0.864 91 L CB -1.986 40.120 42.059 0.080 0.000 1.592 91 L HN 0.493 nan 8.230 nan 0.000 0.859 92 E N 1.006 121.269 120.200 0.104 0.000 2.311 92 E HA 0.354 4.704 4.350 0.000 0.000 0.281 92 E C -2.203 174.422 176.600 0.041 0.000 0.905 92 E CA -1.689 54.759 56.400 0.080 0.000 0.778 92 E CB 2.544 32.270 29.700 0.043 0.000 1.240 92 E HN 0.002 nan 8.360 nan 0.000 0.410 93 P HA -0.120 nan 4.420 nan 0.000 0.263 93 P C -0.040 177.248 177.300 -0.020 0.000 1.168 93 P CA 0.433 63.520 63.100 -0.021 0.000 0.759 93 P CB 0.749 32.422 31.700 -0.045 0.000 0.782 94 R N 1.656 122.139 120.500 -0.028 0.000 2.297 94 R HA 0.147 4.487 4.340 0.000 0.000 0.197 94 R C 1.417 177.700 176.300 -0.028 0.000 0.943 94 R CA 0.217 56.304 56.100 -0.022 0.000 1.038 94 R CB 0.204 30.492 30.300 -0.020 0.000 0.957 94 R HN 0.562 nan 8.270 nan 0.000 0.484 95 G N -0.465 108.306 108.800 -0.047 0.000 2.522 95 G HA2 0.185 4.145 3.960 0.000 0.000 0.304 95 G HA3 0.185 4.145 3.960 0.000 0.000 0.304 95 G C 0.715 175.582 174.900 -0.055 0.000 1.210 95 G CA -0.356 44.709 45.100 -0.057 0.000 0.960 95 G HN 0.110 nan 8.290 nan 0.000 0.497 96 T N -2.570 111.954 114.554 -0.050 0.000 3.014 96 T HA 0.324 4.674 4.350 0.000 0.000 0.250 96 T C 1.083 175.744 174.700 -0.064 0.000 1.060 96 T CA 0.042 62.120 62.100 -0.038 0.000 1.040 96 T CB 0.326 69.189 68.868 -0.008 0.000 0.971 96 T HN 0.288 nan 8.240 nan 0.000 0.497 97 R N 0.320 120.744 120.500 -0.127 0.000 3.236 97 R HA 0.876 5.216 4.340 0.000 0.000 0.234 97 R C -1.264 174.764 176.300 -0.452 0.000 1.541 97 R CA -0.819 55.145 56.100 -0.226 0.000 1.038 97 R CB 1.066 31.274 30.300 -0.155 0.000 1.587 97 R HN 0.179 nan 8.270 nan 0.000 0.515 98 V N 0.654 120.120 119.914 -0.747 0.000 2.963 98 V HA 0.488 4.608 4.120 0.000 0.000 0.272 98 V C -2.090 173.545 176.094 -0.764 0.000 1.559 98 V CA -0.780 61.037 62.300 -0.805 0.000 0.959 98 V CB 1.664 33.268 31.823 -0.364 0.000 1.202 98 V HN 0.527 nan 8.190 nan 0.000 0.447 99 F N 4.201 124.124 119.950 -0.046 0.000 2.579 99 F HA 1.032 5.559 4.527 0.000 0.000 0.324 99 F C 0.888 176.654 175.800 -0.056 0.000 1.058 99 F CA -0.268 57.707 58.000 -0.041 0.000 0.944 99 F CB 1.616 40.596 39.000 -0.034 0.000 1.245 99 F HN 1.365 nan 8.300 nan 0.000 0.477 100 G N 1.271 110.159 108.800 0.147 0.000 2.860 100 G HA2 -0.088 3.872 3.960 0.000 0.000 0.553 100 G HA3 -0.088 3.872 3.960 0.000 0.000 0.553 100 G C -3.000 171.894 174.900 -0.011 0.000 1.439 100 G CA -1.359 43.772 45.100 0.050 0.000 0.879 100 G HN 0.521 nan 8.290 nan 0.000 0.545 101 P HA 0.484 nan 4.420 nan 0.000 0.286 101 P C 0.229 177.438 177.300 -0.151 0.000 1.278 101 P CA 0.851 63.935 63.100 -0.028 0.000 0.785 101 P CB 0.372 32.137 31.700 0.108 0.000 1.269 102 V N -6.597 113.255 119.914 -0.104 0.000 3.278 102 V HA 0.742 4.862 4.120 0.000 0.000 0.288 102 V C -1.355 174.760 176.094 0.034 0.000 1.514 102 V CA -1.371 60.850 62.300 -0.133 0.000 1.051 102 V CB 1.090 32.861 31.823 -0.088 0.000 1.163 102 V HN 0.603 nan 8.190 nan 0.000 0.458 103 A N 1.614 124.464 122.820 0.050 0.000 2.301 103 A HA 0.709 5.029 4.320 0.000 0.000 0.312 103 A C 1.104 178.741 177.584 0.087 0.000 1.182 103 A CA -0.195 51.929 52.037 0.144 0.000 0.826 103 A CB 0.830 19.935 19.000 0.176 0.000 1.134 103 A HN 1.264 nan 8.150 nan 0.000 0.501 104 R N 1.210 121.762 120.500 0.087 0.000 2.249 104 R HA -0.168 4.172 4.340 0.000 0.000 0.230 104 R C 0.316 176.658 176.300 0.070 0.000 1.121 104 R CA 1.778 57.918 56.100 0.068 0.000 0.997 104 R CB -0.267 30.067 30.300 0.057 0.000 0.867 104 R HN 0.664 nan 8.270 nan 0.000 0.465 105 E N 1.493 121.739 120.200 0.077 0.000 2.171 105 E HA -0.147 4.203 4.350 0.000 0.000 0.197 105 E C 1.857 178.520 176.600 0.105 0.000 0.997 105 E CA 1.166 57.614 56.400 0.080 0.000 0.810 105 E CB -0.248 29.500 29.700 0.081 0.000 0.738 105 E HN 0.378 nan 8.360 nan 0.000 0.467 106 L N -0.049 121.241 121.223 0.111 0.000 2.042 106 L HA -0.212 4.128 4.340 0.000 0.000 0.210 106 L C 2.596 179.577 176.870 0.186 0.000 1.076 106 L CA 1.463 56.413 54.840 0.183 0.000 0.749 106 L CB -0.279 41.845 42.059 0.108 0.000 0.893 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 R N -0.161 120.404 120.500 0.109 0.000 2.092 107 R HA -0.148 4.192 4.340 0.000 0.000 0.231 107 R C 2.180 178.511 176.300 0.052 0.000 1.119 107 R CA 1.131 57.275 56.100 0.073 0.000 0.970 107 R CB 0.005 30.335 30.300 0.051 0.000 0.864 107 R HN 0.370 nan 8.270 nan 0.000 0.440 108 E N 0.635 120.870 120.200 0.058 0.000 2.110 108 E HA -0.192 4.158 4.350 0.000 0.000 0.193 108 E C 1.695 178.314 176.600 0.031 0.000 0.988 108 E CA 1.023 57.447 56.400 0.041 0.000 0.804 108 E CB 0.014 29.743 29.700 0.048 0.000 0.745 108 E HN 0.257 nan 8.360 nan 0.000 0.458 109 K N -0.654 119.782 120.400 0.060 0.000 2.228 109 K HA 0.030 4.350 4.320 0.000 0.000 0.202 109 K C 1.456 177.983 176.600 -0.122 0.000 1.051 109 K CA 0.925 57.224 56.287 0.020 0.000 0.960 109 K CB 0.322 32.916 32.500 0.156 0.000 0.743 109 K HN 0.307 nan 8.250 nan 0.000 0.458 110 G N 0.970 109.712 108.800 -0.098 0.000 2.148 110 G HA2 -0.182 3.778 3.960 0.000 0.000 0.157 110 G HA3 -0.182 3.778 3.960 0.000 0.000 0.157 110 G C -0.391 174.356 174.900 -0.256 0.000 1.012 110 G CA -0.648 44.343 45.100 -0.182 0.000 0.677 110 G HN 0.136 nan 8.290 nan 0.000 0.506 111 F N 2.044 121.989 119.950 -0.009 0.000 2.573 111 F HA 0.475 5.002 4.527 0.000 0.000 0.349 111 F C 1.940 177.730 175.800 -0.017 0.000 1.213 111 F CA -0.739 57.251 58.000 -0.016 0.000 1.300 111 F CB 0.468 39.457 39.000 -0.019 0.000 1.661 111 F HN -0.005 nan 8.300 nan 0.000 0.616 112 M N 0.019 119.675 119.600 0.093 0.000 2.081 112 M HA -0.124 4.356 4.480 0.000 0.000 0.261 112 M C 2.390 178.722 176.300 0.053 0.000 1.075 112 M CA 1.280 56.614 55.300 0.056 0.000 1.133 112 M CB -0.895 31.716 32.600 0.018 0.000 1.330 112 M HN 0.190 nan 8.290 nan 0.000 0.414 113 K N 1.029 121.460 120.400 0.052 0.000 2.173 113 K HA -0.121 4.199 4.320 0.000 0.000 0.207 113 K C 1.657 178.272 176.600 0.025 0.000 1.046 113 K CA 1.240 57.547 56.287 0.034 0.000 0.929 113 K CB -0.314 32.208 32.500 0.036 0.000 0.720 113 K HN 0.223 nan 8.250 nan 0.000 0.453 114 I N -0.522 120.079 120.570 0.051 0.000 2.206 114 I HA -0.172 3.998 4.170 0.000 0.000 0.239 114 I C 2.163 178.276 176.117 -0.007 0.000 1.078 114 I CA 0.747 62.049 61.300 0.003 0.000 1.367 114 I CB -1.219 36.780 38.000 -0.002 0.000 1.078 114 I HN -0.086 nan 8.210 nan 0.000 0.413 115 V N 2.067 121.997 119.914 0.027 0.000 2.278 115 V HA -0.348 3.772 4.120 0.000 0.000 0.251 115 V C 2.866 178.964 176.094 0.007 0.000 1.062 115 V CA 2.569 64.881 62.300 0.020 0.000 1.038 115 V CB -1.045 30.802 31.823 0.041 0.000 0.646 115 V HN 0.605 nan 8.190 nan 0.000 0.447 116 S N 0.114 115.819 115.700 0.009 0.000 2.359 116 S HA -0.244 4.226 4.470 0.000 0.000 0.223 116 S C 1.954 176.549 174.600 -0.008 0.000 1.039 116 S CA 1.986 60.187 58.200 0.003 0.000 1.042 116 S CB -0.856 62.346 63.200 0.004 0.000 0.915 116 S HN 0.493 nan 8.310 nan 0.000 0.439 117 L N 1.746 122.956 121.223 -0.023 0.000 2.191 117 L HA 0.107 4.447 4.340 0.000 0.000 0.212 117 L C 1.652 178.490 176.870 -0.054 0.000 1.103 117 L CA 0.478 55.292 54.840 -0.044 0.000 0.769 117 L CB -0.812 41.204 42.059 -0.072 0.000 0.908 117 L HN 0.430 nan 8.230 nan 0.000 0.438 118 A N 0.777 123.566 122.820 -0.051 0.000 2.524 118 A HA 0.127 4.447 4.320 0.000 0.000 0.250 118 A C -1.229 176.348 177.584 -0.011 0.000 1.078 118 A CA -0.917 51.092 52.037 -0.047 0.000 0.761 118 A CB -0.289 18.686 19.000 -0.043 0.000 1.012 118 A HN 0.080 nan 8.150 nan 0.000 0.500 119 P HA -0.082 nan 4.420 nan 0.000 0.234 119 P C 0.072 177.389 177.300 0.030 0.000 1.162 119 P CA 1.194 64.312 63.100 0.031 0.000 0.759 119 P CB 0.069 31.804 31.700 0.059 0.000 0.813 120 E N -1.764 118.450 120.200 0.023 0.000 2.584 120 E HA 0.286 4.636 4.350 0.000 0.000 0.295 120 E C -2.056 174.564 176.600 0.035 0.000 1.109 120 E CA -0.573 55.847 56.400 0.033 0.000 0.900 120 E CB 1.312 31.040 29.700 0.047 0.000 1.195 120 E HN -0.337 nan 8.360 nan 0.000 0.433 121 V N 4.757 124.696 119.914 0.043 0.000 2.555 121 V HA 0.635 4.755 4.120 0.000 0.000 0.302 121 V C -0.113 176.027 176.094 0.077 0.000 1.038 121 V CA -0.422 61.911 62.300 0.054 0.000 0.887 121 V CB 1.462 33.310 31.823 0.042 0.000 0.991 121 V HN 0.615 nan 8.190 nan 0.000 0.434 122 L N 0.000 121.293 121.223 0.116 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.909 54.840 0.116 0.000 0.813 122 L CB 0.000 42.153 42.059 0.157 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502