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 3knk_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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.221 0.000 1.302 2 I N 3.766 124.389 120.570 0.089 0.000 2.710 2 I HA 0.152 4.322 4.170 0.000 0.000 0.286 2 I C 0.510 176.717 176.117 0.149 0.000 1.181 2 I CA 0.988 62.349 61.300 0.103 0.000 1.430 2 I CB 0.341 38.382 38.000 0.069 0.000 1.367 2 I HN 0.930 nan 8.210 nan 0.000 0.577 3 Q N 8.172 128.052 119.800 0.134 0.000 2.511 3 Q HA 0.589 4.929 4.340 0.000 0.000 0.289 3 Q C -2.958 173.085 176.000 0.071 0.000 1.021 3 Q CA -1.902 53.969 55.803 0.113 0.000 0.785 3 Q CB 2.627 31.455 28.738 0.149 0.000 1.472 3 Q HN 0.304 nan 8.270 nan 0.000 0.411 4 P HA -0.100 nan 4.420 nan 0.000 0.261 4 P C -0.325 177.003 177.300 0.046 0.000 1.183 4 P CA 0.862 63.983 63.100 0.035 0.000 0.761 4 P CB 0.934 32.641 31.700 0.012 0.000 0.785 5 Q N 0.381 120.220 119.800 0.065 0.000 2.411 5 Q HA -0.115 4.225 4.340 0.000 0.000 0.176 5 Q C 0.329 176.388 176.000 0.098 0.000 0.587 5 Q CA 1.751 57.598 55.803 0.073 0.000 1.335 5 Q CB -2.491 26.271 28.738 0.039 0.000 1.086 5 Q HN 0.503 nan 8.270 nan 0.000 1.017 6 T N -0.896 113.729 114.554 0.118 0.000 5.978 6 T HA 0.216 4.566 4.350 0.000 0.000 0.401 6 T C -0.069 174.808 174.700 0.296 0.000 0.891 6 T CA 1.168 63.354 62.100 0.142 0.000 0.907 6 T CB -0.068 68.871 68.868 0.120 0.000 1.154 6 T HN 0.248 nan 8.240 nan 0.000 0.338 7 Y N 0.477 120.786 120.300 0.016 0.000 2.637 7 Y HA 0.231 4.781 4.550 0.000 0.000 0.278 7 Y C -1.318 174.586 175.900 0.007 0.000 1.032 7 Y CA -0.958 57.148 58.100 0.011 0.000 1.492 7 Y CB -0.351 38.116 38.460 0.011 0.000 1.169 7 Y HN 0.176 nan 8.280 nan 0.000 0.476 8 L N 1.627 122.862 121.223 0.020 0.000 2.461 8 L HA 0.196 4.536 4.340 0.000 0.000 0.272 8 L C 0.728 177.559 176.870 -0.065 0.000 1.197 8 L CA 0.071 54.902 54.840 -0.016 0.000 0.836 8 L CB 0.471 42.510 42.059 -0.034 0.000 1.105 8 L HN 0.621 nan 8.230 nan 0.000 0.477 9 E N 1.816 121.995 120.200 -0.036 0.000 2.313 9 E HA 0.339 4.689 4.350 0.000 0.000 0.272 9 E C -0.837 175.734 176.600 -0.049 0.000 1.038 9 E CA -0.615 55.762 56.400 -0.039 0.000 0.863 9 E CB 1.710 31.404 29.700 -0.010 0.000 1.060 9 E HN 0.325 nan 8.360 nan 0.000 0.402 10 V N 3.244 123.133 119.914 -0.042 0.000 2.311 10 V HA 0.690 4.810 4.120 0.000 0.000 0.275 10 V C -0.252 175.845 176.094 0.005 0.000 1.022 10 V CA 0.068 62.347 62.300 -0.035 0.000 0.830 10 V CB 0.449 32.248 31.823 -0.041 0.000 1.012 10 V HN 0.823 nan 8.190 nan 0.000 0.452 11 A N 5.190 128.002 122.820 -0.013 0.000 3.260 11 A HA 0.643 4.963 4.320 0.000 0.000 0.268 11 A C 0.052 177.597 177.584 -0.065 0.000 1.491 11 A CA 0.133 52.187 52.037 0.028 0.000 1.181 11 A CB -0.852 18.142 19.000 -0.009 0.000 1.137 11 A HN 1.121 nan 8.150 nan 0.000 0.642 12 D N -1.738 118.634 120.400 -0.046 0.000 2.895 12 D HA 0.266 4.906 4.640 0.000 0.000 0.320 12 D C -0.274 176.016 176.300 -0.016 0.000 1.249 12 D CA -0.333 53.560 54.000 -0.177 0.000 0.997 12 D CB 0.146 40.864 40.800 -0.137 0.000 1.430 12 D HN -0.006 nan 8.370 nan 0.000 0.558 13 N N -1.894 116.789 118.700 -0.028 0.000 2.401 13 N HA 0.130 4.870 4.740 0.000 0.000 0.264 13 N C -0.090 175.440 175.510 0.034 0.000 1.238 13 N CA -0.410 52.687 53.050 0.078 0.000 0.889 13 N CB 0.143 38.707 38.487 0.129 0.000 1.196 13 N HN 0.331 nan 8.380 nan 0.000 0.511 14 T N -0.595 113.964 114.554 0.008 0.000 3.219 14 T HA 0.126 4.476 4.350 0.000 0.000 0.264 14 T C 1.515 176.221 174.700 0.009 0.000 1.178 14 T CA 1.083 63.184 62.100 0.002 0.000 1.057 14 T CB -0.520 68.343 68.868 -0.009 0.000 0.919 14 T HN 0.656 nan 8.240 nan 0.000 0.545 15 G N 1.178 109.992 108.800 0.023 0.000 2.417 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.233 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.233 15 G C 0.422 175.329 174.900 0.012 0.000 1.103 15 G CA -0.142 44.971 45.100 0.020 0.000 0.647 15 G HN 0.988 nan 8.290 nan 0.000 0.512 16 A N 0.117 122.938 122.820 0.002 0.000 2.488 16 A HA 0.717 5.037 4.320 0.000 0.000 0.249 16 A C 1.146 178.723 177.584 -0.011 0.000 1.083 16 A CA 1.390 53.420 52.037 -0.012 0.000 0.768 16 A CB 0.547 19.533 19.000 -0.024 0.000 1.017 16 A HN 0.505 nan 8.150 nan 0.000 0.496 17 R N 0.367 120.856 120.500 -0.019 0.000 2.175 17 R HA 0.217 4.557 4.340 0.000 0.000 0.202 17 R C 0.052 176.325 176.300 -0.044 0.000 1.018 17 R CA 1.217 57.306 56.100 -0.017 0.000 1.029 17 R CB 0.121 30.415 30.300 -0.010 0.000 0.959 17 R HN 0.722 nan 8.270 nan 0.000 0.480 18 K N -0.487 119.863 120.400 -0.084 0.000 2.469 18 K HA 0.487 4.807 4.320 0.000 0.000 0.254 18 K C -1.496 174.960 176.600 -0.240 0.000 0.939 18 K CA -0.672 55.515 56.287 -0.165 0.000 0.812 18 K CB 2.425 34.812 32.500 -0.188 0.000 1.301 18 K HN 0.064 nan 8.250 nan 0.000 0.433 19 I N 1.078 121.449 120.570 -0.332 0.000 2.802 19 I HA 0.530 4.700 4.170 0.000 0.000 0.298 19 I C -1.700 174.178 176.117 -0.399 0.000 1.176 19 I CA -0.942 60.175 61.300 -0.304 0.000 1.025 19 I CB 2.094 40.002 38.000 -0.153 0.000 1.243 19 I HN 0.771 nan 8.210 nan 0.000 0.424 20 M N 6.552 125.998 119.600 -0.257 0.000 2.644 20 M HA 0.509 4.989 4.480 0.000 0.000 0.316 20 M C -1.508 174.803 176.300 0.018 0.000 1.200 20 M CA -0.441 54.826 55.300 -0.055 0.000 0.944 20 M CB 1.917 34.596 32.600 0.131 0.000 1.691 20 M HN 0.847 nan 8.290 nan 0.000 0.471 21 C N 5.146 124.490 119.300 0.074 0.000 2.281 21 C HA 0.371 4.831 4.460 0.000 0.000 0.336 21 C C 1.253 176.274 174.990 0.052 0.000 1.217 21 C CA -0.606 58.443 59.018 0.052 0.000 1.730 21 C CB -0.833 26.942 27.740 0.059 0.000 2.338 21 C HN 0.924 nan 8.230 nan 0.000 0.521 22 I N 3.675 124.266 120.570 0.034 0.000 3.035 22 I HA 0.248 4.418 4.170 0.000 0.000 0.271 22 I C 0.979 177.109 176.117 0.022 0.000 1.190 22 I CA 0.950 62.268 61.300 0.030 0.000 1.472 22 I CB -0.650 37.364 38.000 0.023 0.000 1.116 22 I HN 0.675 nan 8.210 nan 0.000 0.443 23 R N -0.819 119.693 120.500 0.020 0.000 2.728 23 R HA 0.320 4.660 4.340 0.000 0.000 0.259 23 R C -1.929 174.381 176.300 0.017 0.000 1.057 23 R CA -0.479 55.629 56.100 0.014 0.000 0.908 23 R CB 0.990 31.296 30.300 0.010 0.000 1.259 23 R HN -0.238 nan 8.270 nan 0.000 0.472 24 V N 5.481 125.404 119.914 0.014 0.000 2.407 24 V HA 0.539 4.659 4.120 0.000 0.000 0.278 24 V C -0.620 175.485 176.094 0.019 0.000 1.037 24 V CA -0.632 61.681 62.300 0.020 0.000 0.900 24 V CB 1.036 32.871 31.823 0.021 0.000 0.983 24 V HN 0.729 nan 8.190 nan 0.000 0.459 25 L N 8.369 129.609 121.223 0.028 0.000 2.295 25 L HA 0.514 4.854 4.340 0.000 0.000 0.288 25 L C 0.481 177.371 176.870 0.032 0.000 1.079 25 L CA 0.297 55.155 54.840 0.029 0.000 0.830 25 L CB 0.426 42.507 42.059 0.036 0.000 1.200 25 L HN 0.865 nan 8.230 nan 0.000 0.438 26 K N 1.307 121.720 120.400 0.023 0.000 1.685 26 K HA 0.294 4.614 4.320 0.000 0.000 0.302 26 K C 0.107 176.715 176.600 0.014 0.000 0.904 26 K CA -0.261 56.040 56.287 0.023 0.000 0.412 26 K CB 0.263 32.779 32.500 0.028 0.000 3.238 26 K HN 0.511 nan 8.250 nan 0.000 1.154 27 G N 0.276 109.082 108.800 0.010 0.000 2.547 27 G HA2 0.157 4.117 3.960 0.000 0.000 0.291 27 G HA3 0.157 4.117 3.960 0.000 0.000 0.291 27 G C 0.650 175.548 174.900 -0.002 0.000 1.211 27 G CA 0.477 45.580 45.100 0.005 0.000 0.950 27 G HN 0.399 nan 8.290 nan 0.000 0.504 28 S N -0.290 115.408 115.700 -0.003 0.000 2.413 28 S HA -0.247 4.223 4.470 0.000 0.000 0.237 28 S C 1.383 175.975 174.600 -0.013 0.000 1.044 28 S CA 2.396 60.592 58.200 -0.006 0.000 1.024 28 S CB -0.337 62.859 63.200 -0.006 0.000 0.829 28 S HN 0.851 nan 8.310 nan 0.000 0.475 29 N N -0.695 117.994 118.700 -0.018 0.000 2.453 29 N HA 0.403 5.143 4.740 0.000 0.000 0.267 29 N C -0.414 175.067 175.510 -0.048 0.000 1.482 29 N CA 0.196 53.226 53.050 -0.033 0.000 0.841 29 N CB 0.038 38.504 38.487 -0.035 0.000 1.408 29 N HN 0.331 nan 8.380 nan 0.000 0.490 30 A N 1.067 123.868 122.820 -0.032 0.000 2.583 30 A HA -0.008 4.312 4.320 0.000 0.000 0.249 30 A C 1.296 178.826 177.584 -0.090 0.000 1.035 30 A CA 0.179 52.197 52.037 -0.033 0.000 0.777 30 A CB 0.385 19.384 19.000 -0.002 0.000 0.942 30 A HN 0.251 nan 8.150 nan 0.000 0.516 31 K N 1.621 121.926 120.400 -0.160 0.000 1.973 31 K HA -0.092 4.228 4.320 0.000 0.000 0.212 31 K C -0.197 176.089 176.600 -0.523 0.000 1.047 31 K CA 1.674 57.701 56.287 -0.434 0.000 0.937 31 K CB -0.299 31.811 32.500 -0.649 0.000 0.721 31 K HN 0.793 nan 8.250 nan 0.000 0.440 32 Y N -0.847 119.462 120.300 0.015 0.000 2.499 32 Y HA 0.514 5.064 4.550 -0.000 0.000 0.347 32 Y C -0.186 175.724 175.900 0.017 0.000 0.987 32 Y CA -1.416 56.694 58.100 0.017 0.000 1.044 32 Y CB 1.526 39.996 38.460 0.017 0.000 1.245 32 Y HN -0.049 nan 8.280 nan 0.000 0.461 33 A N 1.626 124.551 122.820 0.176 0.000 2.328 33 A HA 0.575 4.895 4.320 0.000 0.000 0.284 33 A C 0.278 177.922 177.584 0.100 0.000 1.160 33 A CA -0.078 52.021 52.037 0.104 0.000 0.818 33 A CB 0.799 19.840 19.000 0.068 0.000 1.087 33 A HN 0.811 nan 8.150 nan 0.000 0.504 34 T N 0.871 115.469 114.554 0.074 0.000 2.850 34 T HA 0.536 4.886 4.350 0.000 0.000 0.269 34 T C -0.035 174.684 174.700 0.031 0.000 1.075 34 T CA -0.013 62.120 62.100 0.054 0.000 0.987 34 T CB 0.315 69.215 68.868 0.053 0.000 1.889 34 T HN 0.660 nan 8.240 nan 0.000 0.584 35 V N 0.502 120.434 119.914 0.031 0.000 2.567 35 V HA 0.640 4.760 4.120 0.000 0.000 0.289 35 V C 1.261 177.344 176.094 -0.020 0.000 1.049 35 V CA -0.066 62.240 62.300 0.009 0.000 0.969 35 V CB 0.350 32.209 31.823 0.061 0.000 0.995 35 V HN 1.265 nan 8.190 nan 0.000 0.471 36 G N 2.029 110.767 108.800 -0.103 0.000 2.256 36 G HA2 -0.158 3.802 3.960 0.000 0.000 0.272 36 G HA3 -0.158 3.802 3.960 0.000 0.000 0.272 36 G C -0.365 174.493 174.900 -0.070 0.000 1.076 36 G CA 0.180 45.190 45.100 -0.149 0.000 0.882 36 G HN 0.752 nan 8.290 nan 0.000 0.497 37 D N -1.386 118.953 120.400 -0.100 0.000 2.523 37 D HA 0.603 5.243 4.640 0.000 0.000 0.236 37 D C 0.015 176.318 176.300 0.006 0.000 1.094 37 D CA -0.340 53.669 54.000 0.015 0.000 0.942 37 D CB 2.598 43.417 40.800 0.031 0.000 1.447 37 D HN 0.191 nan 8.370 nan 0.000 0.479 38 V N 1.341 121.314 119.914 0.097 0.000 2.513 38 V HA 0.650 4.769 4.120 0.000 0.000 0.299 38 V C 0.380 176.508 176.094 0.056 0.000 1.035 38 V CA -0.706 61.654 62.300 0.100 0.000 0.889 38 V CB 1.394 33.327 31.823 0.184 0.000 0.988 38 V HN 0.472 nan 8.190 nan 0.000 0.440 39 I N 1.049 121.641 120.570 0.036 0.000 3.191 39 I HA 0.833 5.003 4.170 0.000 0.000 0.313 39 I C -0.503 175.626 176.117 0.020 0.000 1.193 39 I CA -1.105 60.211 61.300 0.026 0.000 0.968 39 I CB 2.074 40.084 38.000 0.017 0.000 1.262 39 I HN 0.308 nan 8.210 nan 0.000 0.456 40 V N 1.145 121.069 119.914 0.017 0.000 3.556 40 V HA 0.948 5.068 4.120 0.000 0.000 0.292 40 V C 0.606 176.704 176.094 0.007 0.000 1.030 40 V CA 0.447 62.754 62.300 0.012 0.000 1.009 40 V CB 1.060 32.891 31.823 0.013 0.000 1.242 40 V HN 1.189 nan 8.190 nan 0.000 0.431 41 A N 0.212 123.033 122.820 0.003 0.000 2.526 41 A HA 0.785 5.105 4.320 0.000 0.000 0.306 41 A C -0.661 176.918 177.584 -0.009 0.000 1.088 41 A CA 0.231 52.265 52.037 -0.006 0.000 0.600 41 A CB 0.811 19.797 19.000 -0.023 0.000 1.423 41 A HN 1.535 nan 8.150 nan 0.000 0.582 42 S N -1.387 114.297 115.700 -0.027 0.000 2.588 42 S HA 0.608 5.078 4.470 0.000 0.000 0.269 42 S C -1.667 172.895 174.600 -0.063 0.000 1.157 42 S CA 0.141 58.326 58.200 -0.026 0.000 0.824 42 S CB 1.434 64.635 63.200 0.001 0.000 1.126 42 S HN 1.827 nan 8.310 nan 0.000 0.464 43 V N 4.368 124.252 119.914 -0.050 0.000 2.225 43 V HA 0.440 4.560 4.120 0.000 0.000 0.264 43 V C 0.869 176.929 176.094 -0.056 0.000 1.067 43 V CA -0.778 61.479 62.300 -0.071 0.000 0.903 43 V CB 0.478 32.274 31.823 -0.046 0.000 1.136 43 V HN 0.812 nan 8.190 nan 0.000 0.456 44 K N 2.300 122.652 120.400 -0.080 0.000 2.211 44 K HA -0.094 4.226 4.320 0.000 0.000 0.204 44 K C 0.792 177.391 176.600 -0.002 0.000 1.047 44 K CA 1.061 57.344 56.287 -0.006 0.000 0.935 44 K CB 0.256 32.805 32.500 0.083 0.000 0.728 44 K HN 0.942 nan 8.250 nan 0.000 0.452 45 E N -1.457 118.718 120.200 -0.041 0.000 2.366 45 E HA 0.602 4.952 4.350 0.000 0.000 0.278 45 E C -1.607 174.976 176.600 -0.029 0.000 0.923 45 E CA -0.823 55.567 56.400 -0.018 0.000 0.761 45 E CB 2.068 31.769 29.700 0.002 0.000 1.231 45 E HN -0.057 nan 8.360 nan 0.000 0.443 46 A N 2.349 125.161 122.820 -0.014 0.000 2.586 46 A HA 0.577 4.897 4.320 0.000 0.000 0.290 46 A C -1.778 175.804 177.584 -0.004 0.000 1.086 46 A CA -0.790 51.240 52.037 -0.012 0.000 0.665 46 A CB 0.846 19.838 19.000 -0.014 0.000 1.279 46 A HN 0.475 nan 8.150 nan 0.000 0.423 47 I N 1.674 122.244 120.570 -0.001 0.000 2.428 47 I HA 0.448 4.618 4.170 0.000 0.000 0.289 47 I C -1.213 174.906 176.117 0.003 0.000 1.019 47 I CA -1.117 60.184 61.300 0.002 0.000 1.351 47 I CB 0.463 38.465 38.000 0.005 0.000 1.412 47 I HN 0.634 nan 8.210 nan 0.000 0.513 48 P HA -0.270 nan 4.420 nan 0.000 0.255 48 P C -0.451 176.851 177.300 0.003 0.000 0.840 48 P CA 1.464 64.566 63.100 0.003 0.000 1.096 48 P CB -0.072 31.629 31.700 0.002 0.000 0.790 49 R N 0.429 120.931 120.500 0.004 0.000 3.570 49 R HA 0.476 4.816 4.340 0.000 0.000 0.233 49 R C 0.404 176.707 176.300 0.005 0.000 1.492 49 R CA -0.019 56.083 56.100 0.004 0.000 1.504 49 R CB -0.814 29.488 30.300 0.004 0.000 1.314 49 R HN 0.302 nan 8.270 nan 0.000 0.687 50 G N 0.260 109.063 108.800 0.005 0.000 2.504 50 G HA2 0.401 4.361 3.960 0.000 0.000 0.288 50 G HA3 0.401 4.361 3.960 0.000 0.000 0.288 50 G C 0.093 174.995 174.900 0.004 0.000 1.182 50 G CA -0.606 44.498 45.100 0.007 0.000 0.894 50 G HN 0.530 nan 8.290 nan 0.000 0.521 51 A N 0.078 122.900 122.820 0.004 0.000 2.711 51 A HA 0.478 4.798 4.320 0.000 0.000 0.242 51 A C 0.131 177.714 177.584 -0.001 0.000 1.607 51 A CA 0.038 52.076 52.037 0.001 0.000 1.370 51 A CB -0.783 18.218 19.000 0.001 0.000 0.934 51 A HN 1.576 nan 8.150 nan 0.000 0.628 52 V N -0.227 119.685 119.914 -0.002 0.000 2.963 52 V HA 0.438 4.558 4.120 0.000 0.000 0.272 52 V C -2.073 174.018 176.094 -0.005 0.000 1.559 52 V CA -0.865 61.432 62.300 -0.005 0.000 0.959 52 V CB 2.031 33.849 31.823 -0.009 0.000 1.202 52 V HN 0.470 nan 8.190 nan 0.000 0.447 53 K N 3.606 124.003 120.400 -0.006 0.000 2.259 53 K HA 0.564 4.884 4.320 0.000 0.000 0.252 53 K C -0.329 176.267 176.600 -0.006 0.000 0.936 53 K CA -0.579 55.706 56.287 -0.005 0.000 0.810 53 K CB 1.719 34.218 32.500 -0.002 0.000 1.143 53 K HN 0.730 nan 8.250 nan 0.000 0.427 54 E N 1.302 121.498 120.200 -0.006 0.000 3.024 54 E HA -0.073 4.277 4.350 0.000 0.000 0.224 54 E C 0.504 177.103 176.600 -0.001 0.000 1.135 54 E CA 1.038 57.435 56.400 -0.005 0.000 0.934 54 E CB -0.491 29.209 29.700 0.000 0.000 0.977 54 E HN 0.853 nan 8.360 nan 0.000 0.537 55 G N 3.441 112.238 108.800 -0.004 0.000 3.675 55 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 55 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 55 G C -0.104 174.796 174.900 -0.001 0.000 1.086 55 G CA -0.574 44.526 45.100 0.001 0.000 0.894 55 G HN 0.463 nan 8.290 nan 0.000 0.412 56 D N 0.715 121.112 120.400 -0.004 0.000 2.429 56 D HA 0.243 4.883 4.640 0.000 0.000 0.233 56 D C 0.547 176.844 176.300 -0.005 0.000 1.202 56 D CA 0.575 54.572 54.000 -0.004 0.000 0.879 56 D CB 1.505 42.301 40.800 -0.006 0.000 1.212 56 D HN 0.155 nan 8.370 nan 0.000 0.465 57 V N 2.755 122.668 119.914 -0.002 0.000 2.247 57 V HA 0.096 4.216 4.120 0.000 0.000 0.262 57 V C 0.574 176.666 176.094 -0.003 0.000 1.096 57 V CA -0.503 61.796 62.300 -0.001 0.000 0.895 57 V CB 0.438 32.262 31.823 0.002 0.000 1.141 57 V HN 0.285 nan 8.190 nan 0.000 0.478 58 V N 2.160 122.069 119.914 -0.007 0.000 3.295 58 V HA 0.598 4.718 4.120 0.000 0.000 0.308 58 V C 0.027 176.120 176.094 -0.002 0.000 1.068 58 V CA -1.051 61.245 62.300 -0.007 0.000 1.062 58 V CB 1.112 32.926 31.823 -0.015 0.000 1.162 58 V HN 0.619 nan 8.190 nan 0.000 0.456 59 K N 0.202 120.604 120.400 0.003 0.000 2.156 59 K HA 0.850 5.170 4.320 0.000 0.000 0.250 59 K C -0.652 175.954 176.600 0.010 0.000 0.955 59 K CA 0.210 56.505 56.287 0.014 0.000 0.855 59 K CB 1.776 34.292 32.500 0.027 0.000 1.101 59 K HN 1.328 nan 8.250 nan 0.000 0.434 60 A N 1.367 124.196 122.820 0.015 0.000 2.597 60 A HA 0.537 4.857 4.320 0.000 0.000 0.292 60 A C -1.901 175.667 177.584 -0.026 0.000 1.057 60 A CA -0.681 51.350 52.037 -0.010 0.000 0.674 60 A CB 1.444 20.424 19.000 -0.034 0.000 1.278 60 A HN 0.501 nan 8.150 nan 0.000 0.416 61 V N 1.500 121.352 119.914 -0.104 0.000 2.680 61 V HA 0.668 4.788 4.120 0.000 0.000 0.309 61 V C -0.633 175.317 176.094 -0.241 0.000 1.052 61 V CA -0.559 61.596 62.300 -0.241 0.000 0.908 61 V CB 1.802 33.237 31.823 -0.646 0.000 1.001 61 V HN 1.012 nan 8.190 nan 0.000 0.431 62 V N 7.240 127.032 119.914 -0.203 0.000 2.470 62 V HA 0.156 4.276 4.120 0.000 0.000 0.276 62 V C 1.046 177.014 176.094 -0.210 0.000 1.040 62 V CA 0.896 63.102 62.300 -0.155 0.000 1.008 62 V CB 1.222 32.997 31.823 -0.080 0.000 0.990 62 V HN 0.979 nan 8.190 nan 0.000 0.477 63 V N 3.208 122.992 119.914 -0.217 0.000 3.645 63 V HA 0.489 4.609 4.120 0.000 0.000 0.275 63 V C 0.652 176.549 176.094 -0.329 0.000 1.356 63 V CA 0.235 62.386 62.300 -0.248 0.000 1.051 63 V CB 0.030 31.704 31.823 -0.249 0.000 0.828 63 V HN 0.786 nan 8.190 nan 0.000 0.441 64 R N 0.933 121.233 120.500 -0.334 0.000 2.535 64 R HA 0.593 4.933 4.340 0.000 0.000 0.274 64 R C -0.920 175.319 176.300 -0.102 0.000 1.090 64 R CA 0.368 56.122 56.100 -0.576 0.000 0.930 64 R CB 2.151 31.904 30.300 -0.911 0.000 1.223 64 R HN 0.514 nan 8.270 nan 0.000 0.441 65 T N -1.481 113.247 114.554 0.290 0.000 2.916 65 T HA 0.406 4.756 4.350 0.000 0.000 0.292 65 T C 0.235 175.132 174.700 0.328 0.000 1.064 65 T CA -0.871 61.387 62.100 0.263 0.000 1.011 65 T CB 2.338 71.313 68.868 0.178 0.000 1.152 65 T HN 0.420 nan 8.240 nan 0.000 0.510 66 K N -0.073 120.419 120.400 0.154 0.000 2.387 66 K HA 0.340 4.660 4.320 0.000 0.000 0.203 66 K C 0.106 176.724 176.600 0.030 0.000 1.030 66 K CA -0.130 56.216 56.287 0.098 0.000 1.099 66 K CB 0.107 32.656 32.500 0.081 0.000 0.863 66 K HN 0.493 nan 8.250 nan 0.000 0.529 67 K N 2.758 123.171 120.400 0.022 0.000 2.423 67 K HA 0.098 4.418 4.320 0.000 0.000 0.234 67 K C -0.887 175.694 176.600 -0.031 0.000 1.051 67 K CA -0.509 55.766 56.287 -0.020 0.000 1.021 67 K CB 0.098 32.574 32.500 -0.040 0.000 1.474 67 K HN 0.187 nan 8.250 nan 0.000 0.474 68 E N 4.339 124.503 120.200 -0.060 0.000 3.326 68 E HA -0.206 4.144 4.350 0.000 0.000 0.285 68 E C -0.400 176.163 176.600 -0.061 0.000 0.864 68 E CA 0.919 57.265 56.400 -0.091 0.000 0.984 68 E CB -0.148 29.496 29.700 -0.093 0.000 0.952 68 E HN 0.543 nan 8.360 nan 0.000 0.525 69 I N 1.073 121.607 120.570 -0.060 0.000 2.677 69 I HA 0.352 4.522 4.170 0.000 0.000 0.305 69 I C 0.634 176.729 176.117 -0.037 0.000 0.988 69 I CA -0.976 60.308 61.300 -0.027 0.000 1.260 69 I CB 0.798 38.801 38.000 0.005 0.000 1.410 69 I HN 0.380 nan 8.210 nan 0.000 0.523 70 K N 3.348 123.735 120.400 -0.022 0.000 2.221 70 K HA 0.465 4.785 4.320 0.000 0.000 0.258 70 K C -0.606 175.987 176.600 -0.011 0.000 0.944 70 K CA -0.700 55.574 56.287 -0.022 0.000 0.823 70 K CB 1.180 33.668 32.500 -0.020 0.000 1.113 70 K HN 0.485 nan 8.250 nan 0.000 0.431 71 R N 2.579 123.072 120.500 -0.013 0.000 2.549 71 R HA 0.269 4.609 4.340 0.000 0.000 0.259 71 R C -1.676 174.623 176.300 -0.002 0.000 1.095 71 R CA -1.728 54.369 56.100 -0.005 0.000 1.148 71 R CB 0.163 30.459 30.300 -0.007 0.000 1.181 71 R HN 0.580 nan 8.270 nan 0.000 0.571 72 P HA -0.072 nan 4.420 nan 0.000 0.220 72 P C 0.432 177.732 177.300 0.000 0.000 1.154 72 P CA 1.066 64.168 63.100 0.003 0.000 0.830 72 P CB 0.116 31.820 31.700 0.006 0.000 0.803 73 D N 0.308 120.708 120.400 -0.001 0.000 2.264 73 D HA 0.021 4.661 4.640 0.000 0.000 0.208 73 D C 1.130 177.427 176.300 -0.005 0.000 0.966 73 D CA 1.219 55.217 54.000 -0.002 0.000 0.864 73 D CB -0.949 39.849 40.800 -0.002 0.000 0.933 73 D HN 0.288 nan 8.370 nan 0.000 0.499 74 G N -0.601 108.194 108.800 -0.007 0.000 2.842 74 G HA2 0.090 4.050 3.960 0.000 0.000 0.242 74 G HA3 0.090 4.050 3.960 0.000 0.000 0.242 74 G C -0.091 174.800 174.900 -0.014 0.000 1.135 74 G CA 0.146 45.241 45.100 -0.010 0.000 1.048 74 G HN 1.022 nan 8.290 nan 0.000 0.530 75 S N -1.018 114.671 115.700 -0.018 0.000 2.688 75 S HA 1.078 5.548 4.470 0.000 0.000 0.275 75 S C -0.282 174.297 174.600 -0.035 0.000 1.175 75 S CA 0.222 58.406 58.200 -0.026 0.000 0.818 75 S CB 2.098 65.283 63.200 -0.025 0.000 1.157 75 S HN 2.282 nan 8.310 nan 0.000 0.482 76 A N 0.109 122.898 122.820 -0.050 0.000 2.612 76 A HA 0.838 5.158 4.320 0.000 0.000 0.293 76 A C -1.569 175.950 177.584 -0.108 0.000 1.075 76 A CA -0.510 51.486 52.037 -0.069 0.000 0.680 76 A CB 1.243 20.204 19.000 -0.065 0.000 1.279 76 A HN 1.596 nan 8.150 nan 0.000 0.411 77 I N 0.170 120.645 120.570 -0.158 0.000 2.828 77 I HA 0.913 5.083 4.170 0.000 0.000 0.302 77 I C -0.528 175.339 176.117 -0.417 0.000 1.101 77 I CA -0.607 60.523 61.300 -0.283 0.000 1.031 77 I CB 2.025 39.849 38.000 -0.293 0.000 1.231 77 I HN 0.858 nan 8.210 nan 0.000 0.427 78 R N 5.334 125.480 120.500 -0.590 0.000 2.536 78 R HA 0.548 4.888 4.340 0.000 0.000 0.269 78 R C -2.286 173.671 176.300 -0.570 0.000 1.113 78 R CA -0.450 55.329 56.100 -0.536 0.000 0.948 78 R CB 0.899 31.066 30.300 -0.222 0.000 1.237 78 R HN 0.471 nan 8.270 nan 0.000 0.441 79 F N 1.726 121.672 119.950 -0.007 0.000 2.492 79 F HA 0.356 4.883 4.527 -0.000 0.000 0.327 79 F C 0.696 176.496 175.800 -0.001 0.000 1.079 79 F CA -1.207 56.791 58.000 -0.002 0.000 0.967 79 F CB 1.216 40.215 39.000 -0.002 0.000 1.169 79 F HN 0.437 nan 8.300 nan 0.000 0.472 80 D N 1.207 121.719 120.400 0.187 0.000 2.387 80 D HA -0.022 4.618 4.640 0.000 0.000 0.257 80 D C -0.105 176.254 176.300 0.099 0.000 1.198 80 D CA 1.034 55.099 54.000 0.108 0.000 0.945 80 D CB -0.547 40.297 40.800 0.074 0.000 0.907 80 D HN 0.662 nan 8.370 nan 0.000 0.518 81 D N -0.698 119.779 120.400 0.128 0.000 2.798 81 D HA -0.016 4.624 4.640 0.000 0.000 0.265 81 D C -1.535 174.806 176.300 0.069 0.000 1.223 81 D CA -0.642 53.407 54.000 0.081 0.000 0.743 81 D CB 0.119 40.949 40.800 0.050 0.000 1.276 81 D HN -0.164 nan 8.370 nan 0.000 0.421 82 N N 0.329 119.055 118.700 0.043 0.000 2.609 82 N HA 0.612 5.352 4.740 0.000 0.000 0.234 82 N C -0.464 175.034 175.510 -0.021 0.000 1.001 82 N CA -0.509 52.553 53.050 0.019 0.000 0.926 82 N CB 1.726 40.237 38.487 0.041 0.000 1.130 82 N HN 0.557 nan 8.380 nan 0.000 0.510 83 A N 1.634 124.408 122.820 -0.077 0.000 2.299 83 A HA 0.942 5.262 4.320 0.000 0.000 0.332 83 A C -0.491 177.028 177.584 -0.108 0.000 1.131 83 A CA -0.517 51.468 52.037 -0.087 0.000 0.844 83 A CB 1.205 20.140 19.000 -0.109 0.000 1.251 83 A HN 0.582 nan 8.150 nan 0.000 0.486 84 A N -0.563 122.198 122.820 -0.098 0.000 2.564 84 A HA 0.785 5.105 4.320 0.000 0.000 0.288 84 A C -1.485 176.034 177.584 -0.108 0.000 1.164 84 A CA -0.502 51.468 52.037 -0.111 0.000 0.712 84 A CB 1.246 20.195 19.000 -0.086 0.000 1.303 84 A HN 1.456 nan 8.150 nan 0.000 0.418 85 V N 0.879 120.723 119.914 -0.115 0.000 2.686 85 V HA 0.365 4.485 4.120 0.000 0.000 0.306 85 V C -1.017 175.042 176.094 -0.057 0.000 1.065 85 V CA -0.351 61.893 62.300 -0.094 0.000 0.894 85 V CB 1.634 33.388 31.823 -0.115 0.000 1.004 85 V HN 0.724 nan 8.190 nan 0.000 0.424 86 I N 5.830 126.378 120.570 -0.038 0.000 2.634 86 I HA 0.275 4.445 4.170 0.000 0.000 0.284 86 I C 0.154 176.279 176.117 0.013 0.000 1.124 86 I CA 0.789 62.081 61.300 -0.013 0.000 1.417 86 I CB 0.221 38.212 38.000 -0.015 0.000 1.396 86 I HN 0.326 nan 8.210 nan 0.000 0.571 87 I N 4.455 125.046 120.570 0.036 0.000 2.769 87 I HA 0.263 4.433 4.170 0.000 0.000 0.298 87 I C -0.367 175.771 176.117 0.036 0.000 1.128 87 I CA -1.013 60.321 61.300 0.057 0.000 1.031 87 I CB 2.185 40.266 38.000 0.136 0.000 1.235 87 I HN 0.691 nan 8.210 nan 0.000 0.423 88 N N 3.026 121.739 118.700 0.023 0.000 2.229 88 N HA -0.072 4.668 4.740 0.000 0.000 0.242 88 N C 0.209 175.725 175.510 0.010 0.000 1.327 88 N CA 0.029 53.084 53.050 0.010 0.000 0.896 88 N CB 0.065 38.552 38.487 0.001 0.000 1.129 88 N HN 0.596 nan 8.380 nan 0.000 0.490 89 N N -2.103 116.598 118.700 0.002 0.000 2.463 89 N HA -0.043 4.697 4.740 0.000 0.000 0.181 89 N C 0.109 175.612 175.510 -0.011 0.000 1.078 89 N CA 0.209 53.259 53.050 0.000 0.000 0.902 89 N CB 0.090 38.576 38.487 -0.001 0.000 0.970 89 N HN 0.467 nan 8.380 nan 0.000 0.451 90 Q N 0.478 120.266 119.800 -0.020 0.000 2.225 90 Q HA 0.229 4.569 4.340 0.000 0.000 0.222 90 Q C -0.403 175.559 176.000 -0.063 0.000 0.887 90 Q CA -0.096 55.685 55.803 -0.037 0.000 0.958 90 Q CB 0.266 28.984 28.738 -0.033 0.000 1.058 90 Q HN 0.172 nan 8.270 nan 0.000 0.459 91 L N 0.647 121.835 121.223 -0.058 0.000 3.742 91 L HA -0.283 4.057 4.340 0.000 0.000 0.431 91 L C -0.666 176.132 176.870 -0.119 0.000 1.220 91 L CA 1.405 56.182 54.840 -0.105 0.000 0.863 91 L CB -2.342 39.571 42.059 -0.243 0.000 1.751 91 L HN 0.430 nan 8.230 nan 0.000 0.922 92 E N 0.276 120.456 120.200 -0.033 0.000 2.277 92 E HA 0.547 4.897 4.350 0.000 0.000 0.266 92 E C -2.028 174.591 176.600 0.033 0.000 0.901 92 E CA -1.920 54.474 56.400 -0.011 0.000 0.782 92 E CB 1.852 31.537 29.700 -0.025 0.000 1.228 92 E HN 0.018 nan 8.360 nan 0.000 0.424 93 P HA -0.060 nan 4.420 nan 0.000 0.276 93 P C -0.241 177.065 177.300 0.009 0.000 1.264 93 P CA 0.220 63.339 63.100 0.032 0.000 0.815 93 P CB 1.364 33.072 31.700 0.012 0.000 1.121 94 R N -0.895 119.603 120.500 -0.003 0.000 2.580 94 R HA 0.227 4.567 4.340 0.000 0.000 0.161 94 R C 1.649 177.939 176.300 -0.016 0.000 1.659 94 R CA 0.308 56.404 56.100 -0.007 0.000 1.325 94 R CB -0.814 29.483 30.300 -0.006 0.000 1.254 94 R HN 0.556 nan 8.270 nan 0.000 0.474 95 G N 0.377 109.161 108.800 -0.026 0.000 2.518 95 G HA2 0.011 3.971 3.960 0.000 0.000 0.284 95 G HA3 0.011 3.971 3.960 0.000 0.000 0.284 95 G C 0.282 175.154 174.900 -0.046 0.000 1.362 95 G CA 0.773 45.853 45.100 -0.032 0.000 1.065 95 G HN 0.443 nan 8.290 nan 0.000 0.561 96 T N -4.025 110.495 114.554 -0.057 0.000 3.672 96 T HA 0.487 4.837 4.350 0.000 0.000 0.296 96 T C 0.757 175.395 174.700 -0.103 0.000 0.979 96 T CA -0.559 61.502 62.100 -0.064 0.000 1.013 96 T CB 0.521 69.369 68.868 -0.032 0.000 1.184 96 T HN 0.348 nan 8.240 nan 0.000 0.477 97 R N 0.095 120.472 120.500 -0.205 0.000 3.319 97 R HA 0.659 4.999 4.340 0.000 0.000 0.126 97 R C -0.104 175.845 176.300 -0.585 0.000 1.797 97 R CA 0.233 56.107 56.100 -0.377 0.000 1.391 97 R CB 0.120 30.139 30.300 -0.468 0.000 1.312 97 R HN 0.415 nan 8.270 nan 0.000 0.455 98 V N 1.023 120.357 119.914 -0.967 0.000 3.386 98 V HA -0.199 3.921 4.120 0.000 0.000 0.486 98 V C -1.907 173.524 176.094 -1.105 0.000 0.682 98 V CA -0.163 61.679 62.300 -0.764 0.000 2.032 98 V CB -0.025 31.584 31.823 -0.356 0.000 2.477 98 V HN 0.342 nan 8.190 nan 0.000 0.503 99 F N 4.331 124.254 119.950 -0.045 0.000 2.578 99 F HA 0.863 5.390 4.527 0.000 0.000 0.311 99 F C 0.700 176.468 175.800 -0.053 0.000 1.094 99 F CA 0.330 58.306 58.000 -0.040 0.000 0.923 99 F CB 1.915 40.895 39.000 -0.033 0.000 1.230 99 F HN 1.618 nan 8.300 nan 0.000 0.450 100 G N 2.389 111.284 108.800 0.158 0.000 2.860 100 G HA2 -0.109 3.851 3.960 0.000 0.000 0.553 100 G HA3 -0.109 3.851 3.960 0.000 0.000 0.553 100 G C -2.922 171.979 174.900 0.002 0.000 1.439 100 G CA -1.476 43.665 45.100 0.068 0.000 0.879 100 G HN 0.514 nan 8.290 nan 0.000 0.545 101 P HA 0.305 nan 4.420 nan 0.000 0.275 101 P C 0.192 177.428 177.300 -0.106 0.000 1.255 101 P CA 1.034 64.137 63.100 0.006 0.000 0.843 101 P CB 0.431 32.196 31.700 0.108 0.000 0.948 102 V N -2.400 117.480 119.914 -0.058 0.000 2.946 102 V HA 0.550 4.670 4.120 0.000 0.000 0.258 102 V C -0.920 175.198 176.094 0.040 0.000 1.726 102 V CA -0.374 61.844 62.300 -0.136 0.000 0.940 102 V CB 0.924 32.666 31.823 -0.134 0.000 1.309 102 V HN 0.796 nan 8.190 nan 0.000 0.458 103 A N 5.660 128.536 122.820 0.093 0.000 2.504 103 A HA 0.475 4.795 4.320 0.000 0.000 0.242 103 A C 1.052 178.682 177.584 0.077 0.000 1.100 103 A CA 0.700 52.836 52.037 0.165 0.000 0.786 103 A CB 0.002 19.101 19.000 0.165 0.000 1.050 103 A HN 1.724 nan 8.150 nan 0.000 0.512 104 R N -0.865 119.680 120.500 0.074 0.000 2.397 104 R HA 0.172 4.512 4.340 0.000 0.000 0.241 104 R C 0.245 176.578 176.300 0.054 0.000 0.914 104 R CA 0.469 56.601 56.100 0.053 0.000 1.071 104 R CB 0.032 30.360 30.300 0.047 0.000 1.116 104 R HN 0.623 nan 8.270 nan 0.000 0.524 105 E N 1.742 121.977 120.200 0.058 0.000 2.110 105 E HA -0.086 4.264 4.350 0.000 0.000 0.193 105 E C 1.840 178.480 176.600 0.067 0.000 0.988 105 E CA 1.249 57.683 56.400 0.056 0.000 0.804 105 E CB -0.228 29.505 29.700 0.055 0.000 0.745 105 E HN 0.319 nan 8.360 nan 0.000 0.458 106 L N 0.112 121.367 121.223 0.054 0.000 2.081 106 L HA -0.179 4.161 4.340 0.000 0.000 0.212 106 L C 2.529 179.501 176.870 0.171 0.000 1.080 106 L CA 1.412 56.316 54.840 0.106 0.000 0.754 106 L CB -0.496 41.586 42.059 0.038 0.000 0.893 106 L HN 0.089 nan 8.230 nan 0.000 0.433 107 R N 0.485 121.047 120.500 0.104 0.000 2.293 107 R HA -0.126 4.214 4.340 0.000 0.000 0.219 107 R C 1.794 178.138 176.300 0.073 0.000 1.091 107 R CA 0.818 56.968 56.100 0.083 0.000 1.004 107 R CB 0.091 30.424 30.300 0.055 0.000 0.865 107 R HN 0.511 nan 8.270 nan 0.000 0.469 108 E N -0.412 119.837 120.200 0.081 0.000 2.250 108 E HA -0.060 4.290 4.350 0.000 0.000 0.192 108 E C 1.357 178.003 176.600 0.077 0.000 0.986 108 E CA 0.369 56.808 56.400 0.066 0.000 0.849 108 E CB 0.305 30.041 29.700 0.059 0.000 0.797 108 E HN 0.171 nan 8.360 nan 0.000 0.482 109 K N -0.241 120.235 120.400 0.127 0.000 2.102 109 K HA 0.091 4.411 4.320 0.000 0.000 0.206 109 K C 1.682 178.319 176.600 0.063 0.000 1.031 109 K CA 1.364 57.734 56.287 0.137 0.000 0.962 109 K CB 0.361 33.039 32.500 0.296 0.000 0.811 109 K HN 0.258 nan 8.250 nan 0.000 0.453 110 G N -0.223 108.628 108.800 0.085 0.000 4.106 110 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 110 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 110 G C 0.339 175.189 174.900 -0.083 0.000 0.853 110 G CA -0.519 44.556 45.100 -0.043 0.000 0.920 110 G HN 0.100 nan 8.290 nan 0.000 0.715 111 F N 2.901 122.846 119.950 -0.008 0.000 2.753 111 F HA 0.075 4.602 4.527 0.000 0.000 0.299 111 F C 2.764 178.554 175.800 -0.017 0.000 1.265 111 F CA 0.534 58.526 58.000 -0.015 0.000 1.453 111 F CB -0.319 38.670 39.000 -0.018 0.000 1.118 111 F HN 0.059 nan 8.300 nan 0.000 0.579 112 M N -0.129 119.528 119.600 0.095 0.000 2.240 112 M HA -0.399 4.081 4.480 0.000 0.000 0.250 112 M C 2.226 178.556 176.300 0.050 0.000 1.075 112 M CA 1.958 57.293 55.300 0.057 0.000 1.072 112 M CB -1.287 31.325 32.600 0.020 0.000 1.305 112 M HN 0.241 nan 8.290 nan 0.000 0.414 113 K N -0.011 120.412 120.400 0.038 0.000 2.034 113 K HA -0.185 4.135 4.320 0.000 0.000 0.214 113 K C 1.972 178.591 176.600 0.033 0.000 1.051 113 K CA 1.567 57.870 56.287 0.026 0.000 0.931 113 K CB -0.439 32.072 32.500 0.017 0.000 0.715 113 K HN 0.342 nan 8.250 nan 0.000 0.446 114 I N 1.220 121.834 120.570 0.073 0.000 2.163 114 I HA -0.242 3.928 4.170 0.000 0.000 0.243 114 I C 2.542 178.664 176.117 0.008 0.000 1.085 114 I CA 1.254 62.579 61.300 0.041 0.000 1.347 114 I CB -1.541 36.502 38.000 0.072 0.000 1.044 114 I HN -0.077 nan 8.210 nan 0.000 0.408 115 V N 1.749 121.685 119.914 0.036 0.000 2.278 115 V HA -0.326 3.794 4.120 0.000 0.000 0.251 115 V C 2.828 178.924 176.094 0.004 0.000 1.062 115 V CA 2.512 64.823 62.300 0.020 0.000 1.038 115 V CB -1.237 30.611 31.823 0.041 0.000 0.646 115 V HN 0.628 nan 8.190 nan 0.000 0.447 116 S N 0.150 115.852 115.700 0.003 0.000 2.357 116 S HA -0.066 4.404 4.470 0.000 0.000 0.221 116 S C 1.833 176.423 174.600 -0.016 0.000 1.031 116 S CA 1.155 59.354 58.200 -0.003 0.000 0.982 116 S CB -0.687 62.513 63.200 -0.000 0.000 0.853 116 S HN 0.449 nan 8.310 nan 0.000 0.458 117 L N 2.021 123.226 121.223 -0.029 0.000 2.549 117 L HA 0.190 4.530 4.340 0.000 0.000 0.230 117 L C 1.405 178.235 176.870 -0.067 0.000 1.162 117 L CA 0.481 55.290 54.840 -0.052 0.000 0.834 117 L CB -0.900 41.115 42.059 -0.074 0.000 0.947 117 L HN 0.410 nan 8.230 nan 0.000 0.452 118 A N 0.717 123.507 122.820 -0.050 0.000 2.450 118 A HA 0.252 4.572 4.320 0.000 0.000 0.255 118 A C -1.120 176.452 177.584 -0.019 0.000 1.096 118 A CA -0.985 51.023 52.037 -0.048 0.000 0.778 118 A CB -0.178 18.801 19.000 -0.035 0.000 1.031 118 A HN 0.052 nan 8.150 nan 0.000 0.494 119 P HA -0.055 nan 4.420 nan 0.000 0.236 119 P C -0.005 177.309 177.300 0.024 0.000 1.172 119 P CA 1.065 64.179 63.100 0.023 0.000 0.759 119 P CB 0.020 31.752 31.700 0.053 0.000 0.843 120 E N -2.016 118.194 120.200 0.017 0.000 2.790 120 E HA 0.158 4.508 4.350 0.000 0.000 0.298 120 E C -2.036 174.581 176.600 0.028 0.000 1.166 120 E CA -0.511 55.904 56.400 0.025 0.000 0.924 120 E CB 0.497 30.217 29.700 0.034 0.000 1.144 120 E HN -0.322 nan 8.360 nan 0.000 0.455 121 V N 5.338 125.270 119.914 0.032 0.000 2.370 121 V HA 0.515 4.635 4.120 0.000 0.000 0.279 121 V C 0.208 176.337 176.094 0.057 0.000 1.029 121 V CA -0.284 62.041 62.300 0.041 0.000 0.870 121 V CB 0.912 32.754 31.823 0.032 0.000 0.984 121 V HN 0.535 nan 8.190 nan 0.000 0.451 122 L N 0.000 121.276 121.223 0.089 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.899 54.840 0.098 0.000 0.813 122 L CB 0.000 42.143 42.059 0.140 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502