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 3hux_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 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 I N 2.244 122.873 120.570 0.099 0.000 3.021 2 I HA 0.613 4.783 4.170 -0.000 0.000 0.303 2 I C 0.084 176.286 176.117 0.142 0.000 1.044 2 I CA 0.255 61.611 61.300 0.092 0.000 1.266 2 I CB 1.359 39.386 38.000 0.044 0.000 1.447 2 I HN 0.957 nan 8.210 nan 0.000 0.593 3 Q N 3.914 123.773 119.800 0.098 0.000 2.545 3 Q HA 0.343 4.682 4.340 -0.000 0.000 0.273 3 Q C -2.885 173.136 176.000 0.035 0.000 0.975 3 Q CA -1.335 54.507 55.803 0.065 0.000 0.876 3 Q CB 2.721 31.519 28.738 0.101 0.000 1.472 3 Q HN 0.307 nan 8.270 nan 0.000 0.389 4 P HA -0.123 nan 4.420 nan 0.000 0.259 4 P C -0.333 176.984 177.300 0.029 0.000 1.163 4 P CA 1.093 64.197 63.100 0.006 0.000 0.760 4 P CB 1.072 32.766 31.700 -0.010 0.000 0.762 5 Q N -0.392 119.433 119.800 0.043 0.000 3.362 5 Q HA -0.106 4.234 4.340 -0.000 0.000 0.178 5 Q C -0.202 175.884 176.000 0.142 0.000 0.640 5 Q CA 1.533 57.387 55.803 0.085 0.000 1.137 5 Q CB -2.175 26.607 28.738 0.072 0.000 0.832 5 Q HN 0.542 nan 8.270 nan 0.000 1.128 6 T N 0.983 115.604 114.554 0.111 0.000 2.926 6 T HA 0.260 4.610 4.350 -0.000 0.000 0.307 6 T C -0.364 174.448 174.700 0.187 0.000 1.059 6 T CA 0.188 62.372 62.100 0.141 0.000 1.122 6 T CB 0.181 69.106 68.868 0.094 0.000 0.972 6 T HN 0.123 nan 8.240 nan 0.000 0.545 7 Y N 2.711 123.016 120.300 0.009 0.000 2.326 7 Y HA 0.386 4.936 4.550 -0.000 0.000 0.337 7 Y C 0.086 175.987 175.900 0.003 0.000 1.023 7 Y CA -1.048 57.055 58.100 0.005 0.000 1.143 7 Y CB 0.609 39.073 38.460 0.006 0.000 1.183 7 Y HN 0.305 nan 8.280 nan 0.000 0.485 8 L N 3.167 124.398 121.223 0.013 0.000 2.334 8 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 8 L C -0.187 176.689 176.870 0.010 0.000 1.020 8 L CA -1.009 53.837 54.840 0.009 0.000 0.812 8 L CB 1.868 43.907 42.059 -0.033 0.000 1.264 8 L HN 0.582 nan 8.230 nan 0.000 0.439 9 E N 0.864 121.076 120.200 0.020 0.000 2.175 9 E HA 0.396 4.745 4.350 -0.000 0.000 0.278 9 E C -0.812 175.797 176.600 0.015 0.000 0.969 9 E CA -0.618 55.800 56.400 0.029 0.000 0.796 9 E CB 1.661 31.386 29.700 0.042 0.000 1.104 9 E HN 0.359 nan 8.360 nan 0.000 0.395 10 V N 2.142 122.070 119.914 0.025 0.000 2.385 10 V HA 0.693 4.813 4.120 -0.000 0.000 0.269 10 V C 0.192 176.338 176.094 0.086 0.000 1.043 10 V CA -0.374 61.943 62.300 0.029 0.000 0.906 10 V CB 0.978 32.815 31.823 0.023 0.000 0.995 10 V HN 0.737 nan 8.190 nan 0.000 0.467 11 A N 4.570 127.434 122.820 0.073 0.000 3.175 11 A HA 0.698 5.018 4.320 -0.000 0.000 0.289 11 A C 0.047 177.663 177.584 0.053 0.000 1.429 11 A CA 0.063 52.189 52.037 0.149 0.000 1.155 11 A CB -0.932 18.115 19.000 0.079 0.000 1.169 11 A HN 1.227 nan 8.150 nan 0.000 0.574 12 D N -1.301 119.169 120.400 0.116 0.000 2.879 12 D HA 0.080 4.720 4.640 -0.000 0.000 0.346 12 D C -0.637 175.749 176.300 0.144 0.000 1.390 12 D CA -0.273 53.639 54.000 -0.146 0.000 0.838 12 D CB -0.302 40.429 40.800 -0.115 0.000 1.416 12 D HN 0.091 nan 8.370 nan 0.000 0.493 13 N N -1.681 117.042 118.700 0.037 0.000 2.389 13 N HA 0.207 4.947 4.740 -0.000 0.000 0.260 13 N C 0.325 175.881 175.510 0.076 0.000 1.191 13 N CA -0.367 52.779 53.050 0.159 0.000 0.885 13 N CB 0.704 39.284 38.487 0.154 0.000 1.162 13 N HN 0.299 nan 8.380 nan 0.000 0.512 14 T N -0.425 114.159 114.554 0.050 0.000 2.759 14 T HA -0.001 4.349 4.350 -0.000 0.000 0.269 14 T C 1.572 176.291 174.700 0.033 0.000 1.042 14 T CA 1.949 64.066 62.100 0.027 0.000 1.140 14 T CB -0.394 68.482 68.868 0.014 0.000 0.864 14 T HN 0.709 nan 8.240 nan 0.000 0.455 15 G N 0.272 109.100 108.800 0.048 0.000 2.205 15 G HA2 0.072 4.032 3.960 -0.000 0.000 0.180 15 G HA3 0.072 4.032 3.960 -0.000 0.000 0.180 15 G C 0.163 175.080 174.900 0.029 0.000 1.004 15 G CA -0.046 45.077 45.100 0.038 0.000 0.670 15 G HN 0.848 nan 8.290 nan 0.000 0.496 16 A N -0.611 122.226 122.820 0.028 0.000 2.257 16 A HA 0.925 5.245 4.320 -0.000 0.000 0.289 16 A C 1.025 178.624 177.584 0.026 0.000 1.095 16 A CA 0.858 52.904 52.037 0.015 0.000 0.836 16 A CB 1.044 20.046 19.000 0.003 0.000 1.111 16 A HN 0.496 nan 8.150 nan 0.000 0.497 17 R N -1.606 118.903 120.500 0.015 0.000 2.729 17 R HA 0.267 4.607 4.340 -0.000 0.000 0.215 17 R C -0.915 175.397 176.300 0.021 0.000 0.970 17 R CA 0.558 56.672 56.100 0.023 0.000 1.196 17 R CB 0.553 30.867 30.300 0.023 0.000 1.670 17 R HN 0.602 nan 8.270 nan 0.000 0.575 18 K N 0.722 121.119 120.400 -0.005 0.000 2.656 18 K HA 0.396 4.716 4.320 -0.000 0.000 0.253 18 K C -1.492 175.018 176.600 -0.149 0.000 1.002 18 K CA -0.289 55.976 56.287 -0.036 0.000 0.880 18 K CB 1.424 33.948 32.500 0.041 0.000 1.232 18 K HN 0.179 nan 8.250 nan 0.000 0.456 19 I N 0.281 120.745 120.570 -0.176 0.000 2.412 19 I HA 0.574 4.744 4.170 -0.000 0.000 0.296 19 I C -0.416 175.496 176.117 -0.341 0.000 0.987 19 I CA -0.925 60.247 61.300 -0.214 0.000 1.180 19 I CB 1.821 39.748 38.000 -0.122 0.000 1.340 19 I HN 0.556 nan 8.210 nan 0.000 0.455 20 M N 7.000 126.370 119.600 -0.383 0.000 2.238 20 M HA 0.364 4.844 4.480 -0.000 0.000 0.350 20 M C -0.374 175.833 176.300 -0.155 0.000 1.138 20 M CA -0.395 54.681 55.300 -0.374 0.000 1.040 20 M CB 1.449 33.821 32.600 -0.381 0.000 1.639 20 M HN 1.008 nan 8.290 nan 0.000 0.451 21 C N 5.838 125.089 119.300 -0.081 0.000 2.679 21 C HA 0.174 4.634 4.460 -0.000 0.000 0.417 21 C C 1.253 176.226 174.990 -0.029 0.000 1.302 21 C CA -0.306 58.688 59.018 -0.040 0.000 1.973 21 C CB -0.321 27.415 27.740 -0.007 0.000 2.715 21 C HN 0.954 nan 8.230 nan 0.000 0.628 22 I N 2.502 123.057 120.570 -0.026 0.000 4.338 22 I HA 0.311 4.480 4.170 -0.000 0.000 0.315 22 I C 0.642 176.749 176.117 -0.016 0.000 1.262 22 I CA 0.628 61.916 61.300 -0.020 0.000 1.298 22 I CB -0.568 37.419 38.000 -0.022 0.000 1.257 22 I HN 0.819 nan 8.210 nan 0.000 0.444 23 R N 0.199 120.689 120.500 -0.017 0.000 2.725 23 R HA 0.345 4.685 4.340 -0.000 0.000 0.254 23 R C -1.910 174.382 176.300 -0.013 0.000 1.076 23 R CA -0.356 55.734 56.100 -0.017 0.000 0.940 23 R CB 1.857 32.148 30.300 -0.015 0.000 1.260 23 R HN -0.209 nan 8.270 nan 0.000 0.466 24 V N 6.862 126.767 119.914 -0.014 0.000 2.408 24 V HA 0.291 4.411 4.120 -0.000 0.000 0.267 24 V C 0.531 176.624 176.094 -0.001 0.000 1.047 24 V CA -0.339 61.959 62.300 -0.004 0.000 0.937 24 V CB 0.900 32.722 31.823 -0.001 0.000 0.999 24 V HN 0.871 nan 8.190 nan 0.000 0.472 25 L N 6.416 127.642 121.223 0.006 0.000 2.786 25 L HA 0.030 4.370 4.340 -0.000 0.000 0.250 25 L C 1.659 178.539 176.870 0.016 0.000 1.151 25 L CA 0.361 55.208 54.840 0.011 0.000 0.910 25 L CB -0.809 41.261 42.059 0.018 0.000 1.082 25 L HN 0.724 nan 8.230 nan 0.000 0.433 26 K N 0.075 120.484 120.400 0.015 0.000 2.981 26 K HA 0.138 4.458 4.320 -0.000 0.000 0.308 26 K C 1.353 177.959 176.600 0.010 0.000 1.089 26 K CA 0.192 56.490 56.287 0.019 0.000 1.362 26 K CB -0.450 32.063 32.500 0.022 0.000 1.631 26 K HN 0.160 nan 8.250 nan 0.000 0.547 27 G N 0.280 109.084 108.800 0.007 0.000 2.268 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.330 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.330 27 G C 0.959 175.857 174.900 -0.003 0.000 1.413 27 G CA 0.668 45.770 45.100 0.002 0.000 1.094 27 G HN 0.512 nan 8.290 nan 0.000 0.581 28 S N -1.030 114.667 115.700 -0.006 0.000 2.528 28 S HA 0.026 4.496 4.470 -0.000 0.000 0.219 28 S C 0.752 175.342 174.600 -0.015 0.000 0.985 28 S CA 0.911 59.106 58.200 -0.009 0.000 0.914 28 S CB -0.205 62.990 63.200 -0.007 0.000 0.776 28 S HN 0.848 nan 8.310 nan 0.000 0.526 29 N N 0.774 119.463 118.700 -0.019 0.000 2.725 29 N HA 0.374 5.113 4.740 -0.000 0.000 0.225 29 N C -0.837 174.647 175.510 -0.044 0.000 1.465 29 N CA -0.061 52.969 53.050 -0.032 0.000 0.830 29 N CB 0.114 38.582 38.487 -0.031 0.000 1.460 29 N HN 0.292 nan 8.380 nan 0.000 0.538 30 A N 0.894 123.689 122.820 -0.041 0.000 2.366 30 A HA 0.423 4.742 4.320 -0.000 0.000 0.272 30 A C 1.167 178.682 177.584 -0.116 0.000 1.135 30 A CA -0.447 51.562 52.037 -0.046 0.000 0.804 30 A CB 0.763 19.756 19.000 -0.012 0.000 1.064 30 A HN 0.259 nan 8.150 nan 0.000 0.499 31 K N 1.079 121.362 120.400 -0.195 0.000 1.985 31 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 31 K C -0.277 175.937 176.600 -0.645 0.000 1.047 31 K CA 1.739 57.715 56.287 -0.518 0.000 0.932 31 K CB -0.385 31.652 32.500 -0.771 0.000 0.716 31 K HN 0.773 nan 8.250 nan 0.000 0.439 32 Y N -1.022 119.280 120.300 0.005 0.000 2.562 32 Y HA 0.568 5.117 4.550 -0.000 0.000 0.343 32 Y C 0.011 175.911 175.900 0.000 0.000 1.025 32 Y CA -1.401 56.700 58.100 0.003 0.000 1.082 32 Y CB 1.436 39.898 38.460 0.004 0.000 1.264 32 Y HN -0.048 nan 8.280 nan 0.000 0.478 33 A N 0.700 123.617 122.820 0.161 0.000 2.281 33 A HA 0.852 5.172 4.320 -0.000 0.000 0.329 33 A C -0.223 177.402 177.584 0.068 0.000 1.122 33 A CA -0.278 51.807 52.037 0.081 0.000 0.850 33 A CB 1.583 20.607 19.000 0.039 0.000 1.207 33 A HN 0.754 nan 8.150 nan 0.000 0.495 34 T N -1.105 113.465 114.554 0.027 0.000 2.731 34 T HA 0.439 4.789 4.350 -0.000 0.000 0.300 34 T C -0.971 173.707 174.700 -0.036 0.000 1.283 34 T CA -0.239 61.860 62.100 -0.001 0.000 1.005 34 T CB 0.569 69.443 68.868 0.010 0.000 1.420 34 T HN 1.088 nan 8.240 nan 0.000 0.503 35 V N 2.726 122.605 119.914 -0.060 0.000 2.621 35 V HA 0.353 4.473 4.120 -0.000 0.000 0.300 35 V C 1.988 178.042 176.094 -0.067 0.000 1.031 35 V CA 1.464 63.707 62.300 -0.096 0.000 1.210 35 V CB -0.500 31.267 31.823 -0.094 0.000 0.864 35 V HN 1.511 nan 8.190 nan 0.000 0.477 36 G N 3.449 112.179 108.800 -0.118 0.000 2.279 36 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.223 36 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.223 36 G C -0.008 174.892 174.900 -0.000 0.000 1.015 36 G CA 0.049 45.112 45.100 -0.062 0.000 0.621 36 G HN 0.658 nan 8.290 nan 0.000 0.506 37 D N 1.147 121.543 120.400 -0.006 0.000 2.345 37 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 37 D C 0.790 177.090 176.300 0.000 0.000 1.108 37 D CA 0.032 54.048 54.000 0.027 0.000 0.894 37 D CB 1.991 42.807 40.800 0.028 0.000 1.203 37 D HN 0.196 nan 8.370 nan 0.000 0.430 38 V N 2.918 122.857 119.914 0.042 0.000 2.785 38 V HA 0.472 4.592 4.120 -0.000 0.000 0.300 38 V C 0.650 176.750 176.094 0.010 0.000 1.062 38 V CA -0.383 61.935 62.300 0.031 0.000 1.029 38 V CB 1.247 33.120 31.823 0.085 0.000 1.024 38 V HN 0.421 nan 8.190 nan 0.000 0.477 39 I N 0.557 121.124 120.570 -0.005 0.000 3.006 39 I HA 0.712 4.882 4.170 -0.000 0.000 0.306 39 I C -0.962 175.147 176.117 -0.013 0.000 1.250 39 I CA -0.919 60.375 61.300 -0.010 0.000 0.996 39 I CB 2.107 40.096 38.000 -0.019 0.000 1.261 39 I HN 0.271 nan 8.210 nan 0.000 0.442 40 V N 2.414 122.319 119.914 -0.015 0.000 2.997 40 V HA 0.955 5.075 4.120 -0.000 0.000 0.311 40 V C 0.429 176.505 176.094 -0.031 0.000 1.066 40 V CA 0.311 62.600 62.300 -0.018 0.000 1.039 40 V CB 1.512 33.327 31.823 -0.015 0.000 1.081 40 V HN 1.113 nan 8.190 nan 0.000 0.467 41 A N 1.801 124.598 122.820 -0.037 0.000 2.586 41 A HA 0.709 5.028 4.320 -0.000 0.000 0.291 41 A C -0.957 176.591 177.584 -0.060 0.000 1.062 41 A CA -0.405 51.598 52.037 -0.057 0.000 0.666 41 A CB 1.607 20.565 19.000 -0.070 0.000 1.281 41 A HN 0.615 nan 8.150 nan 0.000 0.421 42 S N -0.453 115.196 115.700 -0.085 0.000 2.472 42 S HA 0.556 5.026 4.470 -0.000 0.000 0.303 42 S C -0.640 173.896 174.600 -0.106 0.000 1.099 42 S CA -0.351 57.801 58.200 -0.079 0.000 1.077 42 S CB 1.201 64.355 63.200 -0.076 0.000 1.031 42 S HN 1.083 nan 8.310 nan 0.000 0.487 43 V N 7.108 126.977 119.914 -0.075 0.000 2.276 43 V HA 0.186 4.305 4.120 -0.000 0.000 0.249 43 V C 1.111 177.162 176.094 -0.071 0.000 1.160 43 V CA -0.324 61.932 62.300 -0.074 0.000 1.042 43 V CB 0.310 32.109 31.823 -0.041 0.000 1.224 43 V HN 0.760 nan 8.190 nan 0.000 0.496 44 K N 3.231 123.559 120.400 -0.121 0.000 2.520 44 K HA -0.077 4.243 4.320 -0.000 0.000 0.197 44 K C 0.631 177.231 176.600 0.000 0.000 1.043 44 K CA 0.613 56.855 56.287 -0.074 0.000 0.944 44 K CB -0.130 32.270 32.500 -0.167 0.000 0.770 44 K HN 0.990 nan 8.250 nan 0.000 0.480 45 E N -1.801 118.395 120.200 -0.007 0.000 3.127 45 E HA 0.466 4.816 4.350 -0.000 0.000 0.338 45 E C -1.645 174.961 176.600 0.009 0.000 1.049 45 E CA -0.592 55.817 56.400 0.015 0.000 0.864 45 E CB 0.519 30.243 29.700 0.040 0.000 1.247 45 E HN -0.067 nan 8.360 nan 0.000 0.452 46 A N 2.796 125.621 122.820 0.009 0.000 2.430 46 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 46 A C -0.777 176.814 177.584 0.012 0.000 1.124 46 A CA -0.912 51.130 52.037 0.010 0.000 0.766 46 A CB 0.815 19.819 19.000 0.006 0.000 1.328 46 A HN 0.468 nan 8.150 nan 0.000 0.424 47 I N 1.570 122.148 120.570 0.014 0.000 2.529 47 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 47 I C -1.268 174.856 176.117 0.012 0.000 1.082 47 I CA -1.017 60.291 61.300 0.013 0.000 1.406 47 I CB 0.217 38.226 38.000 0.016 0.000 1.405 47 I HN 0.523 nan 8.210 nan 0.000 0.548 48 P HA -0.297 nan 4.420 nan 0.000 0.229 48 P C 0.831 178.136 177.300 0.009 0.000 1.073 48 P CA 1.849 64.954 63.100 0.008 0.000 1.022 48 P CB 0.057 31.761 31.700 0.007 0.000 0.752 49 R N -1.855 118.651 120.500 0.011 0.000 2.509 49 R HA 0.330 4.670 4.340 -0.000 0.000 0.300 49 R C 1.064 177.372 176.300 0.013 0.000 0.985 49 R CA 0.169 56.275 56.100 0.011 0.000 1.092 49 R CB -0.705 29.602 30.300 0.011 0.000 1.237 49 R HN 0.185 nan 8.270 nan 0.000 0.546 50 G N 0.813 109.622 108.800 0.015 0.000 2.647 50 G HA2 0.164 4.124 3.960 -0.000 0.000 0.234 50 G HA3 0.164 4.124 3.960 -0.000 0.000 0.234 50 G C 0.062 174.969 174.900 0.012 0.000 1.252 50 G CA 0.046 45.156 45.100 0.017 0.000 0.846 50 G HN 0.289 nan 8.290 nan 0.000 0.589 51 A N 0.580 123.408 122.820 0.012 0.000 3.118 51 A HA 0.529 4.849 4.320 -0.000 0.000 0.256 51 A C 0.026 177.614 177.584 0.005 0.000 1.667 51 A CA -0.067 51.975 52.037 0.008 0.000 1.338 51 A CB -0.305 18.700 19.000 0.008 0.000 1.127 51 A HN 1.963 nan 8.150 nan 0.000 0.634 52 V N 1.442 121.358 119.914 0.004 0.000 2.811 52 V HA 0.222 4.341 4.120 -0.000 0.000 0.239 52 V C -1.665 174.430 176.094 0.001 0.000 1.865 52 V CA -0.682 61.619 62.300 0.001 0.000 0.797 52 V CB 0.595 32.418 31.823 -0.001 0.000 1.267 52 V HN 0.716 nan 8.190 nan 0.000 0.519 53 K N 3.951 124.351 120.400 -0.001 0.000 2.245 53 K HA 0.692 5.012 4.320 -0.000 0.000 0.234 53 K C -0.081 176.516 176.600 -0.004 0.000 1.021 53 K CA -0.687 55.600 56.287 -0.001 0.000 0.898 53 K CB 0.885 33.385 32.500 0.001 0.000 1.163 53 K HN 0.750 nan 8.250 nan 0.000 0.459 54 E N 0.223 120.422 120.200 -0.003 0.000 2.414 54 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 54 E C 0.544 177.140 176.600 -0.007 0.000 1.000 54 E CA 1.090 57.486 56.400 -0.006 0.000 0.914 54 E CB 0.277 29.978 29.700 0.001 0.000 0.948 54 E HN 0.778 nan 8.360 nan 0.000 0.444 55 G N 3.528 112.320 108.800 -0.013 0.000 2.259 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 55 G C -0.168 174.723 174.900 -0.015 0.000 1.001 55 G CA -0.219 44.874 45.100 -0.012 0.000 0.627 55 G HN 0.572 nan 8.290 nan 0.000 0.501 56 D N 0.980 121.371 120.400 -0.015 0.000 2.493 56 D HA 0.409 5.048 4.640 -0.000 0.000 0.240 56 D C 0.534 176.821 176.300 -0.022 0.000 1.142 56 D CA 0.310 54.301 54.000 -0.015 0.000 0.872 56 D CB 1.617 42.409 40.800 -0.013 0.000 1.173 56 D HN 0.254 nan 8.370 nan 0.000 0.467 57 V N 3.390 123.293 119.914 -0.018 0.000 2.370 57 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 57 V C 0.320 176.403 176.094 -0.018 0.000 1.029 57 V CA -0.563 61.724 62.300 -0.021 0.000 0.870 57 V CB 1.169 32.982 31.823 -0.016 0.000 0.984 57 V HN 0.415 nan 8.190 nan 0.000 0.451 58 V N 2.327 122.227 119.914 -0.022 0.000 3.049 58 V HA 0.661 4.781 4.120 -0.000 0.000 0.309 58 V C -0.665 175.418 176.094 -0.018 0.000 1.148 58 V CA -1.303 60.987 62.300 -0.017 0.000 0.990 58 V CB 2.070 33.882 31.823 -0.018 0.000 1.039 58 V HN 0.704 nan 8.190 nan 0.000 0.430 59 K N 1.905 122.300 120.400 -0.008 0.000 2.174 59 K HA 0.863 5.183 4.320 -0.000 0.000 0.275 59 K C -0.143 176.451 176.600 -0.010 0.000 1.015 59 K CA 0.144 56.429 56.287 -0.004 0.000 0.933 59 K CB 1.745 34.252 32.500 0.013 0.000 1.025 59 K HN 1.215 nan 8.250 nan 0.000 0.463 60 A N 1.324 124.131 122.820 -0.022 0.000 2.593 60 A HA 0.592 4.912 4.320 -0.000 0.000 0.290 60 A C -1.672 175.863 177.584 -0.082 0.000 1.126 60 A CA -0.737 51.270 52.037 -0.049 0.000 0.695 60 A CB 1.961 20.926 19.000 -0.058 0.000 1.290 60 A HN 0.443 nan 8.150 nan 0.000 0.414 61 V N 1.397 121.214 119.914 -0.161 0.000 2.409 61 V HA 0.481 4.601 4.120 -0.000 0.000 0.290 61 V C -0.468 175.471 176.094 -0.260 0.000 1.017 61 V CA -0.521 61.617 62.300 -0.270 0.000 0.841 61 V CB 1.097 32.549 31.823 -0.618 0.000 1.003 61 V HN 0.939 nan 8.190 nan 0.000 0.426 62 V N 8.309 128.112 119.914 -0.185 0.000 2.628 62 V HA -0.089 4.031 4.120 -0.000 0.000 0.282 62 V C 1.598 177.558 176.094 -0.223 0.000 0.968 62 V CA 1.483 63.685 62.300 -0.165 0.000 1.171 62 V CB 0.591 32.346 31.823 -0.114 0.000 0.899 62 V HN 0.994 nan 8.190 nan 0.000 0.462 63 V N 3.485 123.260 119.914 -0.233 0.000 2.649 63 V HA 0.171 4.291 4.120 -0.000 0.000 0.248 63 V C 0.830 176.716 176.094 -0.346 0.000 1.054 63 V CA 0.915 63.058 62.300 -0.262 0.000 1.073 63 V CB -0.479 31.214 31.823 -0.217 0.000 0.699 63 V HN 0.921 nan 8.190 nan 0.000 0.463 64 R N 0.358 120.622 120.500 -0.394 0.000 2.566 64 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 64 R C -0.680 175.374 176.300 -0.410 0.000 1.071 64 R CA 0.138 55.822 56.100 -0.694 0.000 0.915 64 R CB 1.618 31.142 30.300 -1.294 0.000 1.228 64 R HN 0.315 nan 8.270 nan 0.000 0.449 65 T N -1.074 113.288 114.554 -0.320 0.000 2.858 65 T HA 0.365 4.715 4.350 -0.000 0.000 0.285 65 T C 0.305 175.041 174.700 0.061 0.000 1.052 65 T CA -0.678 61.371 62.100 -0.085 0.000 1.009 65 T CB 2.068 70.905 68.868 -0.052 0.000 1.241 65 T HN 0.642 nan 8.240 nan 0.000 0.542 66 K N 0.508 120.947 120.400 0.065 0.000 2.168 66 K HA 0.318 4.638 4.320 -0.000 0.000 0.201 66 K C 0.714 177.354 176.600 0.065 0.000 1.049 66 K CA 0.632 56.974 56.287 0.091 0.000 0.974 66 K CB -0.395 32.141 32.500 0.060 0.000 0.792 66 K HN 0.468 nan 8.250 nan 0.000 0.463 67 K N 3.798 124.214 120.400 0.026 0.000 2.361 67 K HA -0.039 4.281 4.320 -0.000 0.000 0.283 67 K C -0.795 175.820 176.600 0.023 0.000 1.078 67 K CA 0.072 56.360 56.287 0.002 0.000 1.041 67 K CB -0.197 32.276 32.500 -0.045 0.000 0.932 67 K HN 0.279 nan 8.250 nan 0.000 0.462 68 E N 4.084 124.303 120.200 0.033 0.000 3.056 68 E HA -0.186 4.163 4.350 -0.000 0.000 0.264 68 E C -0.448 176.176 176.600 0.039 0.000 0.899 68 E CA 0.446 56.873 56.400 0.047 0.000 0.966 68 E CB -0.049 29.665 29.700 0.024 0.000 0.913 68 E HN 0.299 nan 8.360 nan 0.000 0.522 69 I N 2.691 123.301 120.570 0.067 0.000 2.395 69 I HA 0.123 4.292 4.170 -0.000 0.000 0.289 69 I C 0.822 176.963 176.117 0.040 0.000 1.023 69 I CA -0.353 60.977 61.300 0.050 0.000 1.350 69 I CB 0.670 38.713 38.000 0.072 0.000 1.409 69 I HN 0.403 nan 8.210 nan 0.000 0.507 70 K N 5.401 125.816 120.400 0.025 0.000 2.144 70 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 70 K C -0.679 175.935 176.600 0.024 0.000 1.005 70 K CA -0.462 55.837 56.287 0.020 0.000 0.932 70 K CB 0.740 33.247 32.500 0.012 0.000 1.021 70 K HN 0.316 nan 8.250 nan 0.000 0.462 71 R N 4.037 124.549 120.500 0.021 0.000 2.439 71 R HA 0.236 4.576 4.340 -0.000 0.000 0.310 71 R C -2.003 174.307 176.300 0.016 0.000 0.955 71 R CA -2.140 53.973 56.100 0.021 0.000 0.853 71 R CB 1.203 31.517 30.300 0.023 0.000 1.171 71 R HN 0.580 nan 8.270 nan 0.000 0.449 72 P HA -0.228 nan 4.420 nan 0.000 0.219 72 P C 0.225 177.531 177.300 0.011 0.000 1.145 72 P CA 1.510 64.618 63.100 0.013 0.000 0.813 72 P CB 0.308 32.017 31.700 0.014 0.000 0.771 73 D N -2.241 118.166 120.400 0.011 0.000 2.348 73 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 73 D C 1.576 177.880 176.300 0.007 0.000 0.998 73 D CA 0.898 54.904 54.000 0.009 0.000 0.873 73 D CB -0.500 40.306 40.800 0.010 0.000 0.925 73 D HN 0.292 nan 8.370 nan 0.000 0.524 74 G N -0.368 108.437 108.800 0.008 0.000 2.336 74 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.194 74 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.194 74 G C 0.473 175.376 174.900 0.005 0.000 0.999 74 G CA 0.144 45.247 45.100 0.006 0.000 0.669 74 G HN 0.753 nan 8.290 nan 0.000 0.482 75 S N -0.030 115.674 115.700 0.007 0.000 2.713 75 S HA 0.922 5.392 4.470 -0.000 0.000 0.277 75 S C 0.066 174.673 174.600 0.011 0.000 1.168 75 S CA 0.604 58.807 58.200 0.006 0.000 0.994 75 S CB 2.256 65.459 63.200 0.006 0.000 1.054 75 S HN 2.100 nan 8.310 nan 0.000 0.555 76 A N 0.022 122.848 122.820 0.010 0.000 2.540 76 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 76 A C -1.358 176.237 177.584 0.019 0.000 1.056 76 A CA -0.592 51.456 52.037 0.020 0.000 0.700 76 A CB 0.928 19.937 19.000 0.014 0.000 1.280 76 A HN 0.873 nan 8.150 nan 0.000 0.398 77 I N 1.271 121.871 120.570 0.050 0.000 2.359 77 I HA 0.711 4.881 4.170 -0.000 0.000 0.294 77 I C 0.112 176.286 176.117 0.095 0.000 0.987 77 I CA -0.353 60.975 61.300 0.047 0.000 1.225 77 I CB 1.143 39.228 38.000 0.141 0.000 1.366 77 I HN 0.672 nan 8.210 nan 0.000 0.466 78 R N 6.150 126.639 120.500 -0.017 0.000 2.532 78 R HA 0.502 4.842 4.340 -0.000 0.000 0.297 78 R C -1.357 174.901 176.300 -0.071 0.000 0.984 78 R CA -0.437 55.700 56.100 0.062 0.000 0.884 78 R CB 0.858 31.171 30.300 0.022 0.000 1.182 78 R HN 0.457 nan 8.270 nan 0.000 0.442 79 F N 1.279 121.228 119.950 -0.003 0.000 2.317 79 F HA 0.375 4.902 4.527 -0.000 0.000 0.266 79 F C 0.999 176.799 175.800 0.001 0.000 0.913 79 F CA -0.124 57.876 58.000 0.000 0.000 1.117 79 F CB 0.508 39.509 39.000 0.002 0.000 1.980 79 F HN 0.564 nan 8.300 nan 0.000 0.600 80 D N -1.974 118.572 120.400 0.244 0.000 2.760 80 D HA 0.088 4.728 4.640 -0.000 0.000 0.285 80 D C -0.828 175.539 176.300 0.111 0.000 1.178 80 D CA 0.402 54.476 54.000 0.123 0.000 1.031 80 D CB -0.184 40.666 40.800 0.083 0.000 1.544 80 D HN 0.360 nan 8.370 nan 0.000 0.468 81 D N 0.154 120.628 120.400 0.123 0.000 2.193 81 D HA 0.285 4.924 4.640 -0.000 0.000 0.249 81 D C -0.699 175.632 176.300 0.053 0.000 1.034 81 D CA -0.564 53.483 54.000 0.078 0.000 0.902 81 D CB 0.409 41.250 40.800 0.069 0.000 1.182 81 D HN -0.238 nan 8.370 nan 0.000 0.436 82 N N -0.029 118.689 118.700 0.030 0.000 2.645 82 N HA 0.522 5.262 4.740 -0.000 0.000 0.233 82 N C -0.828 174.668 175.510 -0.023 0.000 1.058 82 N CA -0.463 52.583 53.050 -0.008 0.000 0.942 82 N CB 1.181 39.673 38.487 0.010 0.000 1.210 82 N HN 0.570 nan 8.380 nan 0.000 0.512 83 A N 1.075 123.860 122.820 -0.060 0.000 2.320 83 A HA 0.929 5.249 4.320 -0.000 0.000 0.334 83 A C -0.281 177.245 177.584 -0.095 0.000 1.147 83 A CA -0.526 51.479 52.037 -0.052 0.000 0.820 83 A CB 1.078 20.063 19.000 -0.025 0.000 1.218 83 A HN 0.538 nan 8.150 nan 0.000 0.482 84 A N 0.098 122.872 122.820 -0.077 0.000 2.504 84 A HA 0.824 5.143 4.320 -0.000 0.000 0.285 84 A C -1.316 176.214 177.584 -0.089 0.000 1.261 84 A CA -0.537 51.436 52.037 -0.106 0.000 0.741 84 A CB 1.203 20.144 19.000 -0.098 0.000 1.327 84 A HN 1.389 nan 8.150 nan 0.000 0.441 85 V N 0.925 120.772 119.914 -0.112 0.000 2.569 85 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 85 V C -0.761 175.287 176.094 -0.076 0.000 1.044 85 V CA -0.382 61.864 62.300 -0.089 0.000 0.874 85 V CB 1.336 33.093 31.823 -0.110 0.000 1.002 85 V HN 0.717 nan 8.190 nan 0.000 0.424 86 I N 5.954 126.496 120.570 -0.046 0.000 2.880 86 I HA 0.015 4.185 4.170 -0.000 0.000 0.296 86 I C 0.187 176.293 176.117 -0.017 0.000 1.220 86 I CA 1.149 62.431 61.300 -0.030 0.000 1.435 86 I CB -0.091 37.898 38.000 -0.018 0.000 1.339 86 I HN 0.309 nan 8.210 nan 0.000 0.583 87 I N 5.046 125.616 120.570 -0.000 0.000 2.934 87 I HA 0.355 4.525 4.170 -0.000 0.000 0.306 87 I C -0.372 175.761 176.117 0.028 0.000 1.110 87 I CA -0.871 60.449 61.300 0.032 0.000 1.019 87 I CB 2.030 40.073 38.000 0.071 0.000 1.227 87 I HN 0.655 nan 8.210 nan 0.000 0.434 88 N N 2.156 120.876 118.700 0.034 0.000 2.430 88 N HA 0.171 4.911 4.740 -0.000 0.000 0.298 88 N C -0.043 175.483 175.510 0.027 0.000 1.130 88 N CA -0.453 52.611 53.050 0.022 0.000 0.894 88 N CB 0.699 39.195 38.487 0.015 0.000 1.209 88 N HN 0.324 nan 8.380 nan 0.000 0.503 89 N N 0.239 118.949 118.700 0.018 0.000 2.661 89 N HA -0.163 4.577 4.740 -0.000 0.000 0.196 89 N C 0.132 175.648 175.510 0.010 0.000 1.129 89 N CA 1.116 54.175 53.050 0.015 0.000 0.938 89 N CB -0.052 38.440 38.487 0.008 0.000 0.966 89 N HN 0.574 nan 8.380 nan 0.000 0.450 90 Q N -0.720 119.085 119.800 0.009 0.000 2.247 90 Q HA 0.319 4.659 4.340 -0.000 0.000 0.211 90 Q C 0.230 176.224 176.000 -0.010 0.000 0.861 90 Q CA -0.160 55.639 55.803 -0.006 0.000 0.949 90 Q CB 0.696 29.429 28.738 -0.009 0.000 1.115 90 Q HN 0.079 nan 8.270 nan 0.000 0.507 91 L N -0.528 120.712 121.223 0.028 0.000 4.892 91 L HA -0.225 4.115 4.340 -0.000 0.000 0.403 91 L C -0.629 176.305 176.870 0.107 0.000 0.913 91 L CA 0.856 55.742 54.840 0.077 0.000 1.653 91 L CB -1.729 40.287 42.059 -0.072 0.000 1.780 91 L HN 0.373 nan 8.230 nan 0.000 0.597 92 E N 2.697 122.931 120.200 0.057 0.000 2.200 92 E HA 0.279 4.629 4.350 -0.000 0.000 0.283 92 E C -1.836 174.794 176.600 0.051 0.000 1.015 92 E CA -1.802 54.629 56.400 0.051 0.000 0.819 92 E CB 0.950 30.661 29.700 0.019 0.000 1.081 92 E HN 0.075 nan 8.360 nan 0.000 0.397 93 P HA -0.121 nan 4.420 nan 0.000 0.260 93 P C 0.191 177.493 177.300 0.004 0.000 1.185 93 P CA 0.256 63.367 63.100 0.020 0.000 0.763 93 P CB 0.694 32.395 31.700 0.002 0.000 0.776 94 R N 2.934 123.435 120.500 0.001 0.000 2.081 94 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 94 R C 1.667 177.962 176.300 -0.008 0.000 1.131 94 R CA 1.346 57.445 56.100 -0.002 0.000 0.960 94 R CB -1.145 29.154 30.300 -0.001 0.000 0.856 94 R HN 0.556 nan 8.270 nan 0.000 0.436 95 G N -0.161 108.629 108.800 -0.018 0.000 2.479 95 G HA2 0.036 3.996 3.960 -0.000 0.000 0.275 95 G HA3 0.036 3.996 3.960 -0.000 0.000 0.275 95 G C 0.661 175.538 174.900 -0.037 0.000 1.421 95 G CA 0.723 45.807 45.100 -0.027 0.000 1.059 95 G HN 0.354 nan 8.290 nan 0.000 0.535 96 T N -3.938 110.582 114.554 -0.057 0.000 3.192 96 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 96 T C 0.462 175.102 174.700 -0.100 0.000 0.947 96 T CA -0.203 61.862 62.100 -0.057 0.000 0.916 96 T CB 0.278 69.127 68.868 -0.031 0.000 1.169 96 T HN 0.459 nan 8.240 nan 0.000 0.540 97 R N 0.956 121.348 120.500 -0.180 0.000 2.634 97 R HA 0.544 4.884 4.340 -0.000 0.000 0.263 97 R C -1.951 174.029 176.300 -0.534 0.000 1.060 97 R CA -0.344 55.570 56.100 -0.310 0.000 0.898 97 R CB 2.261 32.368 30.300 -0.320 0.000 1.253 97 R HN 0.335 nan 8.270 nan 0.000 0.461 98 V N -0.024 119.560 119.914 -0.551 0.000 2.735 98 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 98 V C -1.014 174.737 176.094 -0.572 0.000 1.061 98 V CA -0.832 61.139 62.300 -0.548 0.000 0.913 98 V CB 1.850 33.533 31.823 -0.233 0.000 1.005 98 V HN 0.510 nan 8.190 nan 0.000 0.428 99 F N 1.900 121.852 119.950 0.003 0.000 2.523 99 F HA 0.974 5.501 4.527 -0.000 0.000 0.329 99 F C 1.005 176.817 175.800 0.021 0.000 1.061 99 F CA 0.065 58.073 58.000 0.012 0.000 0.967 99 F CB 1.519 40.526 39.000 0.011 0.000 1.218 99 F HN 1.272 nan 8.300 nan 0.000 0.480 100 G N 1.551 110.489 108.800 0.231 0.000 2.785 100 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.685 100 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.685 100 G C -2.991 171.995 174.900 0.143 0.000 1.480 100 G CA -1.520 43.681 45.100 0.167 0.000 0.915 100 G HN 0.493 nan 8.290 nan 0.000 0.576 101 P HA 0.443 nan 4.420 nan 0.000 0.278 101 P C 0.533 177.937 177.300 0.173 0.000 1.270 101 P CA 0.682 63.907 63.100 0.208 0.000 0.800 101 P CB 0.521 32.404 31.700 0.305 0.000 1.142 102 V N -5.515 114.489 119.914 0.150 0.000 3.203 102 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 102 V C -1.516 174.624 176.094 0.077 0.000 1.361 102 V CA -1.378 60.922 62.300 -0.000 0.000 1.066 102 V CB 1.366 33.170 31.823 -0.032 0.000 1.085 102 V HN 0.575 nan 8.190 nan 0.000 0.456 103 A N 0.885 123.694 122.820 -0.019 0.000 2.288 103 A HA 0.690 5.009 4.320 -0.000 0.000 0.320 103 A C 0.995 178.606 177.584 0.046 0.000 1.217 103 A CA -0.292 51.780 52.037 0.060 0.000 0.840 103 A CB 1.038 20.046 19.000 0.014 0.000 1.179 103 A HN 1.239 nan 8.150 nan 0.000 0.504 104 R N 1.301 121.841 120.500 0.067 0.000 2.261 104 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 104 R C -0.048 176.282 176.300 0.050 0.000 1.141 104 R CA 1.968 58.100 56.100 0.054 0.000 1.001 104 R CB -0.245 30.085 30.300 0.051 0.000 0.866 104 R HN 0.650 nan 8.270 nan 0.000 0.468 105 E N 0.888 121.116 120.200 0.046 0.000 2.515 105 E HA -0.016 4.334 4.350 -0.000 0.000 0.201 105 E C 1.465 178.099 176.600 0.057 0.000 1.071 105 E CA 0.540 56.967 56.400 0.044 0.000 0.880 105 E CB 0.017 29.738 29.700 0.034 0.000 0.828 105 E HN 0.423 nan 8.360 nan 0.000 0.540 106 L N -0.407 120.851 121.223 0.058 0.000 2.168 106 L HA 0.051 4.391 4.340 -0.000 0.000 0.203 106 L C 2.499 179.466 176.870 0.161 0.000 1.078 106 L CA 0.473 55.377 54.840 0.106 0.000 0.780 106 L CB -0.151 41.931 42.059 0.037 0.000 0.939 106 L HN 0.061 nan 8.230 nan 0.000 0.451 107 R N 1.108 121.667 120.500 0.099 0.000 2.091 107 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 107 R C 1.491 177.829 176.300 0.064 0.000 1.136 107 R CA 1.662 57.809 56.100 0.078 0.000 0.959 107 R CB -0.138 30.193 30.300 0.051 0.000 0.856 107 R HN 0.439 nan 8.270 nan 0.000 0.437 108 E N 0.229 120.466 120.200 0.061 0.000 2.533 108 E HA -0.100 4.250 4.350 -0.000 0.000 0.201 108 E C 0.087 176.717 176.600 0.050 0.000 1.097 108 E CA 0.595 57.023 56.400 0.046 0.000 0.887 108 E CB 0.130 29.856 29.700 0.042 0.000 0.855 108 E HN 0.247 nan 8.360 nan 0.000 0.540 109 K N -0.151 120.294 120.400 0.075 0.000 3.257 109 K HA 0.148 4.468 4.320 -0.000 0.000 0.196 109 K C -0.005 176.547 176.600 -0.080 0.000 1.089 109 K CA -0.019 56.302 56.287 0.057 0.000 0.959 109 K CB 1.285 33.888 32.500 0.171 0.000 0.719 109 K HN 0.165 nan 8.250 nan 0.000 0.446 110 G N 1.190 109.922 108.800 -0.114 0.000 2.356 110 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.296 110 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.296 110 G C -0.167 174.472 174.900 -0.435 0.000 1.022 110 G CA 0.205 45.159 45.100 -0.243 0.000 0.961 110 G HN 0.396 nan 8.290 nan 0.000 0.510 111 F N -0.317 119.625 119.950 -0.013 0.000 2.831 111 F HA 0.418 4.944 4.527 -0.000 0.000 0.355 111 F C 1.870 177.660 175.800 -0.018 0.000 1.341 111 F CA -0.901 57.088 58.000 -0.017 0.000 1.201 111 F CB 0.337 39.324 39.000 -0.021 0.000 1.058 111 F HN 0.069 nan 8.300 nan 0.000 0.514 112 M N -0.252 119.393 119.600 0.075 0.000 2.082 112 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 112 M C 2.421 178.751 176.300 0.049 0.000 1.071 112 M CA 1.714 57.044 55.300 0.049 0.000 1.103 112 M CB -0.942 31.664 32.600 0.010 0.000 1.307 112 M HN 0.217 nan 8.290 nan 0.000 0.409 113 K N 0.132 120.558 120.400 0.042 0.000 2.113 113 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 113 K C 1.880 178.500 176.600 0.032 0.000 1.047 113 K CA 1.046 57.350 56.287 0.029 0.000 0.928 113 K CB -0.009 32.504 32.500 0.022 0.000 0.716 113 K HN 0.161 nan 8.250 nan 0.000 0.446 114 I N 0.642 121.252 120.570 0.067 0.000 2.127 114 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 114 I C 2.243 178.369 176.117 0.015 0.000 1.075 114 I CA 1.287 62.610 61.300 0.038 0.000 1.334 114 I CB -1.034 37.005 38.000 0.065 0.000 1.040 114 I HN 0.027 nan 8.210 nan 0.000 0.405 115 V N 1.495 121.434 119.914 0.042 0.000 2.295 115 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 115 V C 2.736 178.840 176.094 0.017 0.000 1.049 115 V CA 2.022 64.340 62.300 0.030 0.000 1.024 115 V CB -1.236 30.615 31.823 0.047 0.000 0.648 115 V HN 0.546 nan 8.190 nan 0.000 0.447 116 S N 0.771 116.481 115.700 0.017 0.000 2.359 116 S HA -0.298 4.172 4.470 -0.000 0.000 0.222 116 S C 2.067 176.666 174.600 -0.002 0.000 1.038 116 S CA 2.003 60.208 58.200 0.008 0.000 1.051 116 S CB -1.035 62.169 63.200 0.006 0.000 0.944 116 S HN 0.463 nan 8.310 nan 0.000 0.433 117 L N 1.748 122.964 121.223 -0.012 0.000 2.051 117 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 117 L C 1.636 178.480 176.870 -0.044 0.000 1.076 117 L CA 1.147 55.966 54.840 -0.034 0.000 0.758 117 L CB -0.942 41.088 42.059 -0.049 0.000 0.890 117 L HN 0.556 nan 8.230 nan 0.000 0.433 118 A N -0.236 122.565 122.820 -0.033 0.000 2.425 118 A HA 0.168 4.488 4.320 -0.000 0.000 0.242 118 A C -1.370 176.215 177.584 0.001 0.000 1.077 118 A CA -0.534 51.488 52.037 -0.025 0.000 0.781 118 A CB -0.360 18.634 19.000 -0.009 0.000 1.020 118 A HN 0.269 nan 8.150 nan 0.000 0.494 119 P HA 0.043 nan 4.420 nan 0.000 0.245 119 P C -0.145 177.178 177.300 0.038 0.000 1.212 119 P CA 0.842 63.962 63.100 0.033 0.000 0.774 119 P CB 0.190 31.921 31.700 0.052 0.000 0.999 120 E N -0.872 119.354 120.200 0.043 0.000 2.935 120 E HA 0.233 4.583 4.350 -0.000 0.000 0.321 120 E C -1.983 174.654 176.600 0.062 0.000 1.070 120 E CA -0.530 55.898 56.400 0.047 0.000 0.882 120 E CB 1.168 30.897 29.700 0.049 0.000 1.224 120 E HN -0.316 nan 8.360 nan 0.000 0.445 121 V N 5.367 125.314 119.914 0.055 0.000 2.370 121 V HA 0.527 4.647 4.120 -0.000 0.000 0.283 121 V C 0.158 176.295 176.094 0.073 0.000 1.023 121 V CA -0.442 61.898 62.300 0.067 0.000 0.857 121 V CB 0.945 32.797 31.823 0.049 0.000 0.985 121 V HN 0.623 nan 8.190 nan 0.000 0.443 122 L N 0.000 121.290 121.223 0.111 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.896 54.840 0.094 0.000 0.813 122 L CB 0.000 42.102 42.059 0.072 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502