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 3kir_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 0.000 176.389 176.300 0.148 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 I N 3.530 124.182 120.570 0.137 0.000 2.395 2 I HA 0.361 4.531 4.170 0.000 0.000 0.289 2 I C 0.283 176.479 176.117 0.132 0.000 1.023 2 I CA 0.312 61.681 61.300 0.115 0.000 1.350 2 I CB 1.036 39.078 38.000 0.069 0.000 1.409 2 I HN 0.772 nan 8.210 nan 0.000 0.507 3 Q N 8.642 128.502 119.800 0.100 0.000 2.605 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.296 3 Q C -2.969 173.047 176.000 0.028 0.000 1.056 3 Q CA -1.999 53.826 55.803 0.037 0.000 0.778 3 Q CB 2.585 31.323 28.738 -0.000 0.000 1.497 3 Q HN 0.297 nan 8.270 nan 0.000 0.443 4 P HA -0.043 nan 4.420 nan 0.000 0.267 4 P C -0.425 176.894 177.300 0.031 0.000 1.205 4 P CA 0.657 63.765 63.100 0.013 0.000 0.765 4 P CB 1.246 32.943 31.700 -0.005 0.000 0.828 5 Q N -0.205 119.630 119.800 0.058 0.000 3.080 5 Q HA -0.089 4.251 4.340 0.000 0.000 0.168 5 Q C -0.354 175.725 176.000 0.131 0.000 0.595 5 Q CA 1.233 57.087 55.803 0.085 0.000 1.204 5 Q CB -2.268 26.498 28.738 0.047 0.000 0.830 5 Q HN 0.534 nan 8.270 nan 0.000 1.144 6 T N 1.306 115.931 114.554 0.119 0.000 2.901 6 T HA 0.326 4.676 4.350 0.000 0.000 0.301 6 T C -0.408 174.433 174.700 0.236 0.000 1.012 6 T CA 0.077 62.263 62.100 0.144 0.000 1.135 6 T CB 0.187 69.116 68.868 0.102 0.000 0.936 6 T HN 0.099 nan 8.240 nan 0.000 0.539 7 Y N 2.694 122.999 120.300 0.009 0.000 2.313 7 Y HA 0.458 5.008 4.550 0.000 0.000 0.332 7 Y C -0.289 175.612 175.900 0.002 0.000 1.071 7 Y CA -1.281 56.821 58.100 0.003 0.000 1.169 7 Y CB 0.713 39.175 38.460 0.003 0.000 1.192 7 Y HN 0.315 nan 8.280 nan 0.000 0.487 8 L N 3.572 124.804 121.223 0.015 0.000 2.362 8 L HA 0.327 4.667 4.340 0.000 0.000 0.275 8 L C -0.354 176.495 176.870 -0.035 0.000 0.998 8 L CA -1.365 53.473 54.840 -0.003 0.000 0.820 8 L CB 1.621 43.662 42.059 -0.029 0.000 1.270 8 L HN 0.525 nan 8.230 nan 0.000 0.415 9 E N 1.943 122.137 120.200 -0.010 0.000 2.324 9 E HA 0.306 4.656 4.350 0.000 0.000 0.271 9 E C -0.676 175.907 176.600 -0.028 0.000 1.028 9 E CA -0.166 56.225 56.400 -0.015 0.000 0.890 9 E CB 1.058 30.757 29.700 -0.001 0.000 1.004 9 E HN 0.358 nan 8.360 nan 0.000 0.431 10 V N 2.915 122.813 119.914 -0.026 0.000 2.432 10 V HA 0.702 4.822 4.120 0.000 0.000 0.275 10 V C 0.001 176.121 176.094 0.043 0.000 1.043 10 V CA 0.011 62.304 62.300 -0.012 0.000 0.925 10 V CB 0.977 32.789 31.823 -0.019 0.000 0.985 10 V HN 0.760 nan 8.190 nan 0.000 0.466 11 A N 5.207 128.058 122.820 0.052 0.000 3.173 11 A HA 0.716 5.036 4.320 0.000 0.000 0.304 11 A C -0.171 177.510 177.584 0.163 0.000 1.318 11 A CA -0.014 52.117 52.037 0.156 0.000 1.069 11 A CB -0.883 18.155 19.000 0.064 0.000 1.147 11 A HN 1.227 nan 8.150 nan 0.000 0.547 12 D N -1.614 118.940 120.400 0.258 0.000 2.713 12 D HA 0.093 4.733 4.640 0.000 0.000 0.306 12 D C -0.339 176.142 176.300 0.303 0.000 1.299 12 D CA -0.434 53.608 54.000 0.070 0.000 0.823 12 D CB -0.174 40.609 40.800 -0.028 0.000 1.353 12 D HN 0.074 nan 8.370 nan 0.000 0.447 13 N N -1.867 116.918 118.700 0.141 0.000 2.268 13 N HA 0.029 4.769 4.740 0.000 0.000 0.204 13 N C 0.972 176.538 175.510 0.093 0.000 1.124 13 N CA 0.421 53.595 53.050 0.206 0.000 0.838 13 N CB -0.138 38.444 38.487 0.159 0.000 0.994 13 N HN 0.494 nan 8.380 nan 0.000 0.489 14 T N -4.092 110.495 114.554 0.055 0.000 3.026 14 T HA 0.003 4.353 4.350 0.000 0.000 0.271 14 T C 1.707 176.422 174.700 0.026 0.000 1.149 14 T CA 1.050 63.165 62.100 0.025 0.000 1.088 14 T CB -0.763 68.111 68.868 0.009 0.000 0.857 14 T HN 0.541 nan 8.240 nan 0.000 0.551 15 G N 0.735 109.560 108.800 0.042 0.000 2.234 15 G HA2 -0.022 3.938 3.960 0.000 0.000 0.235 15 G HA3 -0.022 3.938 3.960 0.000 0.000 0.235 15 G C 0.278 175.184 174.900 0.009 0.000 0.997 15 G CA -0.143 44.972 45.100 0.026 0.000 0.623 15 G HN 1.273 nan 8.290 nan 0.000 0.514 16 A N 0.060 122.883 122.820 0.005 0.000 2.354 16 A HA 0.794 5.114 4.320 0.000 0.000 0.269 16 A C 1.320 178.892 177.584 -0.019 0.000 1.109 16 A CA 0.329 52.357 52.037 -0.016 0.000 0.800 16 A CB 0.594 19.578 19.000 -0.027 0.000 1.045 16 A HN 0.190 nan 8.150 nan 0.000 0.489 17 R N 0.535 121.013 120.500 -0.037 0.000 2.121 17 R HA 0.215 4.555 4.340 0.000 0.000 0.206 17 R C -0.204 176.060 176.300 -0.060 0.000 1.094 17 R CA 1.073 57.149 56.100 -0.041 0.000 1.055 17 R CB -0.106 30.173 30.300 -0.036 0.000 0.964 17 R HN 0.742 nan 8.270 nan 0.000 0.473 18 K N 0.885 121.225 120.400 -0.099 0.000 2.482 18 K HA 0.446 4.766 4.320 0.000 0.000 0.251 18 K C -0.714 175.713 176.600 -0.289 0.000 0.936 18 K CA -0.440 55.738 56.287 -0.183 0.000 0.791 18 K CB 2.739 35.125 32.500 -0.189 0.000 1.213 18 K HN 0.014 nan 8.250 nan 0.000 0.428 19 I N -0.413 119.979 120.570 -0.297 0.000 2.646 19 I HA 0.571 4.741 4.170 0.000 0.000 0.299 19 I C -0.707 175.196 176.117 -0.355 0.000 1.036 19 I CA -1.088 60.044 61.300 -0.281 0.000 1.074 19 I CB 2.044 39.955 38.000 -0.148 0.000 1.258 19 I HN 0.585 nan 8.210 nan 0.000 0.430 20 M N 5.804 125.235 119.600 -0.282 0.000 2.336 20 M HA 0.410 4.890 4.480 0.000 0.000 0.342 20 M C -0.805 175.476 176.300 -0.031 0.000 1.128 20 M CA -0.452 54.773 55.300 -0.125 0.000 1.016 20 M CB 1.554 34.154 32.600 0.002 0.000 1.665 20 M HN 0.955 nan 8.290 nan 0.000 0.445 21 C N 6.380 125.691 119.300 0.018 0.000 2.627 21 C HA 0.201 4.661 4.460 0.000 0.000 0.404 21 C C 1.448 176.448 174.990 0.017 0.000 1.340 21 C CA -0.512 58.514 59.018 0.014 0.000 1.758 21 C CB -0.757 27.001 27.740 0.028 0.000 2.501 21 C HN 0.939 nan 8.230 nan 0.000 0.588 22 I N 3.831 124.403 120.570 0.005 0.000 3.081 22 I HA 0.224 4.394 4.170 0.000 0.000 0.274 22 I C 1.055 177.173 176.117 0.002 0.000 1.178 22 I CA 0.962 62.265 61.300 0.005 0.000 1.460 22 I CB -0.746 37.254 38.000 -0.000 0.000 1.137 22 I HN 0.800 nan 8.210 nan 0.000 0.443 23 R N -0.389 120.111 120.500 -0.000 0.000 2.728 23 R HA 0.362 4.702 4.340 0.000 0.000 0.259 23 R C -1.895 174.406 176.300 0.000 0.000 1.057 23 R CA -0.460 55.638 56.100 -0.003 0.000 0.908 23 R CB 1.678 31.976 30.300 -0.004 0.000 1.259 23 R HN -0.217 nan 8.270 nan 0.000 0.472 24 V N 5.824 125.738 119.914 -0.001 0.000 2.432 24 V HA 0.381 4.502 4.120 0.000 0.000 0.275 24 V C 0.004 176.105 176.094 0.011 0.000 1.043 24 V CA -0.458 61.847 62.300 0.008 0.000 0.925 24 V CB 1.222 33.051 31.823 0.010 0.000 0.985 24 V HN 0.838 nan 8.190 nan 0.000 0.466 25 L N 6.669 127.903 121.223 0.019 0.000 2.715 25 L HA 0.223 4.563 4.340 0.000 0.000 0.238 25 L C 1.666 178.552 176.870 0.027 0.000 1.212 25 L CA 0.058 54.911 54.840 0.021 0.000 1.017 25 L CB -0.570 41.505 42.059 0.027 0.000 1.269 25 L HN 0.765 nan 8.230 nan 0.000 0.452 26 K N 0.300 120.716 120.400 0.027 0.000 2.118 26 K HA 0.110 4.430 4.320 0.000 0.000 0.204 26 K C 1.374 177.987 176.600 0.023 0.000 1.049 26 K CA 0.664 56.970 56.287 0.031 0.000 1.016 26 K CB -0.251 32.272 32.500 0.038 0.000 1.204 26 K HN 0.305 nan 8.250 nan 0.000 0.456 27 G N 0.062 108.874 108.800 0.019 0.000 2.735 27 G HA2 -0.066 3.894 3.960 0.000 0.000 0.192 27 G HA3 -0.066 3.894 3.960 0.000 0.000 0.192 27 G C 0.579 175.484 174.900 0.007 0.000 1.547 27 G CA 0.362 45.470 45.100 0.013 0.000 1.080 27 G HN 0.451 nan 8.290 nan 0.000 0.569 28 S N -1.315 114.387 115.700 0.004 0.000 2.568 28 S HA 0.173 4.643 4.470 0.000 0.000 0.232 28 S C 0.452 175.048 174.600 -0.006 0.000 0.975 28 S CA 0.447 58.647 58.200 -0.000 0.000 0.949 28 S CB -0.286 62.914 63.200 0.001 0.000 0.829 28 S HN 0.897 nan 8.310 nan 0.000 0.479 29 N N -0.076 118.619 118.700 -0.008 0.000 3.262 29 N HA 0.133 4.873 4.740 0.000 0.000 0.168 29 N C -0.430 175.063 175.510 -0.028 0.000 1.135 29 N CA -0.007 53.031 53.050 -0.020 0.000 2.492 29 N CB -0.665 37.810 38.487 -0.019 0.000 1.319 29 N HN 0.325 nan 8.380 nan 0.000 0.744 30 A N 0.849 123.658 122.820 -0.018 0.000 2.548 30 A HA 0.208 4.528 4.320 0.000 0.000 0.247 30 A C 1.225 178.767 177.584 -0.070 0.000 1.067 30 A CA 0.042 52.072 52.037 -0.012 0.000 0.757 30 A CB 0.388 19.397 19.000 0.015 0.000 0.996 30 A HN 0.403 nan 8.150 nan 0.000 0.504 31 K N 1.104 121.436 120.400 -0.113 0.000 2.001 31 K HA -0.049 4.271 4.320 0.000 0.000 0.208 31 K C -0.391 175.857 176.600 -0.586 0.000 1.048 31 K CA 1.447 57.491 56.287 -0.405 0.000 0.932 31 K CB -0.152 32.028 32.500 -0.534 0.000 0.715 31 K HN 0.796 nan 8.250 nan 0.000 0.437 32 Y N -1.122 119.187 120.300 0.015 0.000 2.630 32 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 32 Y C -0.441 175.469 175.900 0.017 0.000 1.051 32 Y CA -1.650 56.460 58.100 0.017 0.000 1.121 32 Y CB 1.458 39.928 38.460 0.018 0.000 1.299 32 Y HN -0.133 nan 8.280 nan 0.000 0.498 33 A N 0.405 123.336 122.820 0.185 0.000 2.386 33 A HA 0.778 5.098 4.320 0.000 0.000 0.311 33 A C -0.493 177.146 177.584 0.092 0.000 1.068 33 A CA -0.465 51.636 52.037 0.106 0.000 0.743 33 A CB 1.818 20.855 19.000 0.063 0.000 1.258 33 A HN 0.719 nan 8.150 nan 0.000 0.429 34 T N -0.175 114.419 114.554 0.066 0.000 2.645 34 T HA 0.518 4.868 4.350 0.000 0.000 0.273 34 T C -0.620 174.095 174.700 0.025 0.000 0.960 34 T CA -0.232 61.896 62.100 0.048 0.000 1.051 34 T CB 0.804 69.702 68.868 0.050 0.000 1.366 34 T HN 0.945 nan 8.240 nan 0.000 0.536 35 V N 2.026 121.954 119.914 0.023 0.000 2.539 35 V HA 0.398 4.518 4.120 0.000 0.000 0.300 35 V C 1.792 177.894 176.094 0.012 0.000 1.019 35 V CA 1.072 63.371 62.300 -0.000 0.000 1.160 35 V CB -0.289 31.552 31.823 0.030 0.000 0.901 35 V HN 1.336 nan 8.190 nan 0.000 0.481 36 G N 3.136 111.914 108.800 -0.037 0.000 2.176 36 G HA2 -0.174 3.786 3.960 0.000 0.000 0.232 36 G HA3 -0.174 3.786 3.960 0.000 0.000 0.232 36 G C -0.110 174.842 174.900 0.086 0.000 0.986 36 G CA 0.018 45.141 45.100 0.038 0.000 0.643 36 G HN 0.663 nan 8.290 nan 0.000 0.522 37 D N 0.345 120.758 120.400 0.022 0.000 2.193 37 D HA 0.539 5.179 4.640 0.000 0.000 0.249 37 D C 0.482 176.788 176.300 0.010 0.000 1.034 37 D CA -0.149 53.880 54.000 0.048 0.000 0.902 37 D CB 2.191 43.019 40.800 0.046 0.000 1.182 37 D HN 0.109 nan 8.370 nan 0.000 0.436 38 V N 2.907 122.852 119.914 0.053 0.000 2.539 38 V HA 0.524 4.644 4.120 0.000 0.000 0.292 38 V C 0.513 176.619 176.094 0.020 0.000 1.045 38 V CA -0.573 61.748 62.300 0.035 0.000 0.945 38 V CB 1.227 33.103 31.823 0.088 0.000 0.993 38 V HN 0.406 nan 8.190 nan 0.000 0.464 39 I N 1.288 121.859 120.570 0.001 0.000 2.913 39 I HA 0.752 4.922 4.170 0.000 0.000 0.302 39 I C -0.815 175.299 176.117 -0.004 0.000 1.246 39 I CA -1.050 60.250 61.300 0.001 0.000 1.010 39 I CB 2.197 40.195 38.000 -0.003 0.000 1.259 39 I HN 0.252 nan 8.210 nan 0.000 0.434 40 V N 2.955 122.868 119.914 -0.002 0.000 2.785 40 V HA 0.911 5.031 4.120 0.000 0.000 0.300 40 V C 0.515 176.602 176.094 -0.012 0.000 1.062 40 V CA 0.211 62.507 62.300 -0.006 0.000 1.029 40 V CB 1.212 33.033 31.823 -0.002 0.000 1.024 40 V HN 1.077 nan 8.190 nan 0.000 0.477 41 A N 2.397 125.206 122.820 -0.019 0.000 2.586 41 A HA 0.773 5.093 4.320 0.000 0.000 0.290 41 A C -0.724 176.840 177.584 -0.034 0.000 1.086 41 A CA -0.313 51.707 52.037 -0.029 0.000 0.665 41 A CB 1.772 20.746 19.000 -0.045 0.000 1.279 41 A HN 0.797 nan 8.150 nan 0.000 0.423 42 S N -0.353 115.321 115.700 -0.044 0.000 2.537 42 S HA 0.621 5.091 4.470 0.000 0.000 0.301 42 S C -0.673 173.879 174.600 -0.079 0.000 1.092 42 S CA -0.410 57.764 58.200 -0.044 0.000 1.048 42 S CB 1.185 64.370 63.200 -0.026 0.000 1.053 42 S HN 1.303 nan 8.310 nan 0.000 0.501 43 V N 6.361 126.234 119.914 -0.068 0.000 2.353 43 V HA 0.320 4.440 4.120 0.000 0.000 0.264 43 V C 1.034 177.072 176.094 -0.095 0.000 1.049 43 V CA -0.542 61.705 62.300 -0.089 0.000 0.896 43 V CB 0.700 32.489 31.823 -0.058 0.000 1.025 43 V HN 0.819 nan 8.190 nan 0.000 0.475 44 K N 3.305 123.605 120.400 -0.166 0.000 2.167 44 K HA 0.031 4.351 4.320 0.000 0.000 0.203 44 K C 0.726 177.289 176.600 -0.061 0.000 1.052 44 K CA 0.884 57.099 56.287 -0.121 0.000 0.956 44 K CB 0.304 32.659 32.500 -0.242 0.000 0.735 44 K HN 0.970 nan 8.250 nan 0.000 0.451 45 E N -1.101 119.049 120.200 -0.083 0.000 2.335 45 E HA 0.640 4.990 4.350 0.000 0.000 0.280 45 E C -1.568 175.007 176.600 -0.042 0.000 0.918 45 E CA -0.893 55.484 56.400 -0.037 0.000 0.765 45 E CB 2.008 31.704 29.700 -0.006 0.000 1.218 45 E HN -0.057 nan 8.360 nan 0.000 0.425 46 A N 3.158 125.963 122.820 -0.026 0.000 2.566 46 A HA 0.623 4.943 4.320 0.000 0.000 0.292 46 A C -1.049 176.526 177.584 -0.015 0.000 1.112 46 A CA -0.918 51.106 52.037 -0.022 0.000 0.707 46 A CB 1.250 20.237 19.000 -0.021 0.000 1.302 46 A HN 0.747 nan 8.150 nan 0.000 0.409 47 I N 1.097 121.659 120.570 -0.013 0.000 2.882 47 I HA 0.218 4.388 4.170 0.000 0.000 0.286 47 I C -1.262 174.852 176.117 -0.006 0.000 1.139 47 I CA -1.747 59.546 61.300 -0.010 0.000 1.379 47 I CB 1.566 39.559 38.000 -0.011 0.000 1.410 47 I HN 0.569 nan 8.210 nan 0.000 0.594 48 P HA -0.166 nan 4.420 nan 0.000 0.203 48 P C -0.102 177.197 177.300 -0.000 0.000 1.002 48 P CA 1.244 64.343 63.100 -0.002 0.000 0.964 48 P CB 0.042 31.741 31.700 -0.002 0.000 0.727 49 R N -0.129 120.372 120.500 0.001 0.000 2.893 49 R HA 0.502 4.842 4.340 0.000 0.000 0.279 49 R C 0.858 177.161 176.300 0.005 0.000 1.076 49 R CA 0.806 56.908 56.100 0.003 0.000 1.203 49 R CB -1.323 28.980 30.300 0.005 0.000 1.137 49 R HN 0.581 nan 8.270 nan 0.000 0.541 50 G N -2.287 106.517 108.800 0.006 0.000 2.362 50 G HA2 0.196 4.156 3.960 0.000 0.000 0.656 50 G HA3 0.196 4.156 3.960 0.000 0.000 0.656 50 G C -0.008 174.895 174.900 0.005 0.000 1.376 50 G CA -0.104 45.001 45.100 0.008 0.000 0.971 50 G HN 0.529 nan 8.290 nan 0.000 0.636 51 A N -0.727 122.096 122.820 0.005 0.000 1.903 51 A HA 0.530 4.850 4.320 0.000 0.000 0.213 51 A C 1.302 178.885 177.584 -0.001 0.000 1.185 51 A CA 1.989 54.027 52.037 0.002 0.000 0.628 51 A CB -0.171 18.830 19.000 0.002 0.000 0.830 51 A HN 1.637 nan 8.150 nan 0.000 0.446 52 V N 2.492 122.404 119.914 -0.002 0.000 2.432 52 V HA 0.283 4.403 4.120 0.000 0.000 0.275 52 V C -0.312 175.776 176.094 -0.009 0.000 1.043 52 V CA -0.727 61.569 62.300 -0.007 0.000 0.925 52 V CB 1.196 33.013 31.823 -0.010 0.000 0.985 52 V HN 0.322 nan 8.190 nan 0.000 0.466 53 K N 2.960 123.354 120.400 -0.010 0.000 2.168 53 K HA 0.524 4.844 4.320 0.000 0.000 0.239 53 K C -0.071 176.520 176.600 -0.015 0.000 0.999 53 K CA -0.767 55.514 56.287 -0.010 0.000 0.900 53 K CB 1.385 33.881 32.500 -0.007 0.000 1.111 53 K HN 0.642 nan 8.250 nan 0.000 0.452 54 E N -0.132 120.059 120.200 -0.014 0.000 2.392 54 E HA 0.214 4.564 4.350 0.000 0.000 0.264 54 E C 0.481 177.073 176.600 -0.013 0.000 1.024 54 E CA 0.381 56.771 56.400 -0.017 0.000 0.903 54 E CB 0.211 29.904 29.700 -0.011 0.000 0.963 54 E HN 0.794 nan 8.360 nan 0.000 0.432 55 G N 2.773 111.563 108.800 -0.017 0.000 2.132 55 G HA2 -0.188 3.772 3.960 0.000 0.000 0.228 55 G HA3 -0.188 3.772 3.960 0.000 0.000 0.228 55 G C -0.579 174.314 174.900 -0.012 0.000 1.000 55 G CA -0.251 44.842 45.100 -0.011 0.000 0.693 55 G HN 0.520 nan 8.290 nan 0.000 0.515 56 D N -0.111 120.279 120.400 -0.017 0.000 2.193 56 D HA 0.504 5.144 4.640 0.000 0.000 0.244 56 D C 0.382 176.671 176.300 -0.017 0.000 1.064 56 D CA -0.333 53.658 54.000 -0.015 0.000 0.845 56 D CB 1.956 42.747 40.800 -0.015 0.000 1.148 56 D HN 0.055 nan 8.370 nan 0.000 0.464 57 V N 3.283 123.190 119.914 -0.012 0.000 2.356 57 V HA 0.225 4.345 4.120 0.000 0.000 0.258 57 V C 0.561 176.648 176.094 -0.012 0.000 1.065 57 V CA -0.382 61.911 62.300 -0.012 0.000 0.935 57 V CB 0.575 32.394 31.823 -0.007 0.000 1.061 57 V HN 0.386 nan 8.190 nan 0.000 0.484 58 V N 3.193 123.097 119.914 -0.017 0.000 3.103 58 V HA 0.726 4.846 4.120 0.000 0.000 0.318 58 V C -0.422 175.663 176.094 -0.014 0.000 1.114 58 V CA -1.121 61.169 62.300 -0.015 0.000 1.020 58 V CB 2.233 34.044 31.823 -0.021 0.000 1.085 58 V HN 0.656 nan 8.190 nan 0.000 0.446 59 K N 1.004 121.398 120.400 -0.010 0.000 2.156 59 K HA 0.891 5.212 4.320 0.000 0.000 0.254 59 K C -0.634 175.956 176.600 -0.017 0.000 0.950 59 K CA -0.177 56.106 56.287 -0.006 0.000 0.849 59 K CB 1.930 34.435 32.500 0.008 0.000 1.100 59 K HN 1.250 nan 8.250 nan 0.000 0.434 60 A N 1.306 124.109 122.820 -0.028 0.000 2.612 60 A HA 0.530 4.850 4.320 0.000 0.000 0.293 60 A C -1.800 175.732 177.584 -0.087 0.000 1.075 60 A CA -0.672 51.330 52.037 -0.058 0.000 0.680 60 A CB 1.733 20.695 19.000 -0.063 0.000 1.279 60 A HN 0.436 nan 8.150 nan 0.000 0.411 61 V N 1.760 121.574 119.914 -0.167 0.000 2.459 61 V HA 0.589 4.709 4.120 0.000 0.000 0.295 61 V C -0.310 175.637 176.094 -0.244 0.000 1.029 61 V CA -0.486 61.651 62.300 -0.271 0.000 0.874 61 V CB 1.544 32.983 31.823 -0.640 0.000 0.985 61 V HN 0.898 nan 8.190 nan 0.000 0.438 62 V N 7.188 126.994 119.914 -0.181 0.000 2.585 62 V HA 0.146 4.266 4.120 0.000 0.000 0.296 62 V C 0.958 176.942 176.094 -0.183 0.000 1.035 62 V CA 0.889 63.106 62.300 -0.138 0.000 1.084 62 V CB 1.161 32.940 31.823 -0.073 0.000 0.953 62 V HN 1.044 nan 8.190 nan 0.000 0.483 63 V N 2.139 121.941 119.914 -0.187 0.000 3.276 63 V HA 0.569 4.689 4.120 0.000 0.000 0.319 63 V C 0.295 176.198 176.094 -0.318 0.000 1.476 63 V CA -0.159 62.007 62.300 -0.223 0.000 1.097 63 V CB -0.107 31.582 31.823 -0.223 0.000 0.988 63 V HN 0.831 nan 8.190 nan 0.000 0.473 64 R N 1.292 121.618 120.500 -0.290 0.000 3.072 64 R HA 0.408 4.748 4.340 0.000 0.000 0.293 64 R C -0.720 175.500 176.300 -0.134 0.000 1.210 64 R CA 0.651 56.472 56.100 -0.465 0.000 1.121 64 R CB 1.553 31.483 30.300 -0.617 0.000 1.286 64 R HN 0.614 nan 8.270 nan 0.000 0.393 65 T N -1.003 113.586 114.554 0.058 0.000 2.945 65 T HA 0.336 4.686 4.350 0.000 0.000 0.286 65 T C 0.767 175.577 174.700 0.184 0.000 1.025 65 T CA -0.895 61.269 62.100 0.106 0.000 1.039 65 T CB 2.350 71.272 68.868 0.089 0.000 1.068 65 T HN 0.527 nan 8.240 nan 0.000 0.497 66 K N -0.272 120.197 120.400 0.115 0.000 2.379 66 K HA 0.165 4.485 4.320 0.000 0.000 0.194 66 K C 0.491 177.131 176.600 0.068 0.000 1.031 66 K CA 0.071 56.420 56.287 0.103 0.000 1.037 66 K CB 0.152 32.696 32.500 0.072 0.000 0.824 66 K HN 0.462 nan 8.250 nan 0.000 0.516 67 K N 2.823 123.257 120.400 0.056 0.000 2.253 67 K HA 0.008 4.328 4.320 0.000 0.000 0.277 67 K C -0.761 175.856 176.600 0.027 0.000 1.053 67 K CA -0.614 55.686 56.287 0.021 0.000 0.892 67 K CB 0.730 33.225 32.500 -0.007 0.000 1.102 67 K HN 0.071 nan 8.250 nan 0.000 0.469 68 E N 4.240 124.443 120.200 0.006 0.000 2.653 68 E HA -0.122 4.228 4.350 0.000 0.000 0.264 68 E C -0.588 176.015 176.600 0.005 0.000 0.949 68 E CA 0.401 56.797 56.400 -0.006 0.000 0.953 68 E CB 0.112 29.793 29.700 -0.031 0.000 0.925 68 E HN 0.401 nan 8.360 nan 0.000 0.475 69 I N 2.456 123.036 120.570 0.018 0.000 2.385 69 I HA 0.212 4.382 4.170 0.000 0.000 0.294 69 I C 0.655 176.776 176.117 0.008 0.000 0.988 69 I CA -0.494 60.822 61.300 0.026 0.000 1.265 69 I CB 1.116 39.153 38.000 0.062 0.000 1.388 69 I HN 0.317 nan 8.210 nan 0.000 0.480 70 K N 5.813 126.217 120.400 0.005 0.000 2.143 70 K HA 0.573 4.893 4.320 0.000 0.000 0.272 70 K C -0.432 176.173 176.600 0.008 0.000 1.001 70 K CA -0.866 55.421 56.287 0.000 0.000 0.915 70 K CB 1.109 33.606 32.500 -0.003 0.000 1.047 70 K HN 0.357 nan 8.250 nan 0.000 0.458 71 R N 2.397 122.900 120.500 0.005 0.000 2.460 71 R HA 0.185 4.525 4.340 0.000 0.000 0.303 71 R C -1.834 174.470 176.300 0.007 0.000 0.968 71 R CA -2.096 54.010 56.100 0.009 0.000 0.889 71 R CB 1.090 31.395 30.300 0.008 0.000 1.123 71 R HN 0.485 nan 8.270 nan 0.000 0.455 72 P HA -0.156 nan 4.420 nan 0.000 0.223 72 P C 0.221 177.524 177.300 0.005 0.000 1.144 72 P CA 1.152 64.256 63.100 0.007 0.000 0.783 72 P CB 0.179 31.885 31.700 0.009 0.000 0.771 73 D N -1.544 118.859 120.400 0.004 0.000 2.349 73 D HA 0.124 4.764 4.640 0.000 0.000 0.224 73 D C 1.465 177.764 176.300 -0.001 0.000 1.029 73 D CA 0.639 54.640 54.000 0.002 0.000 0.879 73 D CB -0.775 40.027 40.800 0.003 0.000 0.906 73 D HN 0.240 nan 8.370 nan 0.000 0.528 74 G N -0.390 108.409 108.800 -0.002 0.000 2.195 74 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 74 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 74 G C 0.505 175.400 174.900 -0.008 0.000 0.984 74 G CA 0.396 45.494 45.100 -0.005 0.000 0.633 74 G HN 0.851 nan 8.290 nan 0.000 0.525 75 S N -0.292 115.402 115.700 -0.009 0.000 2.713 75 S HA 0.942 5.412 4.470 0.000 0.000 0.277 75 S C 0.128 174.717 174.600 -0.019 0.000 1.168 75 S CA 0.600 58.791 58.200 -0.016 0.000 0.994 75 S CB 2.354 65.544 63.200 -0.017 0.000 1.054 75 S HN 2.052 nan 8.310 nan 0.000 0.555 76 A N -0.252 122.549 122.820 -0.032 0.000 2.572 76 A HA 0.789 5.109 4.320 0.000 0.000 0.295 76 A C -1.415 176.126 177.584 -0.073 0.000 1.072 76 A CA -0.649 51.364 52.037 -0.040 0.000 0.691 76 A CB 1.233 20.210 19.000 -0.038 0.000 1.291 76 A HN 0.950 nan 8.150 nan 0.000 0.404 77 I N 0.317 120.834 120.570 -0.089 0.000 2.608 77 I HA 0.798 4.968 4.170 0.000 0.000 0.295 77 I C -0.364 175.606 176.117 -0.246 0.000 1.049 77 I CA -0.532 60.650 61.300 -0.197 0.000 1.063 77 I CB 1.799 39.702 38.000 -0.162 0.000 1.248 77 I HN 0.750 nan 8.210 nan 0.000 0.424 78 R N 6.061 126.309 120.500 -0.419 0.000 2.522 78 R HA 0.594 4.934 4.340 0.000 0.000 0.283 78 R C -2.071 173.958 176.300 -0.452 0.000 1.074 78 R CA -0.409 55.515 56.100 -0.293 0.000 0.925 78 R CB 1.006 31.225 30.300 -0.134 0.000 1.205 78 R HN 0.470 nan 8.270 nan 0.000 0.436 79 F N 1.535 121.487 119.950 0.002 0.000 2.523 79 F HA 0.322 4.849 4.527 0.000 0.000 0.329 79 F C 1.152 176.956 175.800 0.006 0.000 1.061 79 F CA -0.743 57.261 58.000 0.005 0.000 0.967 79 F CB 1.365 40.368 39.000 0.007 0.000 1.218 79 F HN 0.523 nan 8.300 nan 0.000 0.480 80 D N 0.026 120.552 120.400 0.209 0.000 2.219 80 D HA -0.052 4.588 4.640 0.000 0.000 0.205 80 D C 0.152 176.514 176.300 0.103 0.000 0.970 80 D CA 1.387 55.457 54.000 0.117 0.000 0.851 80 D CB -0.253 40.599 40.800 0.087 0.000 0.943 80 D HN 0.634 nan 8.370 nan 0.000 0.488 81 D N -1.556 118.915 120.400 0.118 0.000 2.758 81 D HA 0.284 4.924 4.640 0.000 0.000 0.279 81 D C -1.010 175.324 176.300 0.057 0.000 1.111 81 D CA -0.884 53.158 54.000 0.071 0.000 1.109 81 D CB 0.101 40.928 40.800 0.045 0.000 1.428 81 D HN -0.316 nan 8.370 nan 0.000 0.586 82 N N -0.863 117.855 118.700 0.031 0.000 2.706 82 N HA 0.623 5.363 4.740 0.000 0.000 0.240 82 N C -1.147 174.349 175.510 -0.025 0.000 1.039 82 N CA -0.558 52.498 53.050 0.009 0.000 0.888 82 N CB 1.688 40.195 38.487 0.033 0.000 1.128 82 N HN 0.623 nan 8.380 nan 0.000 0.512 83 A N 1.341 124.115 122.820 -0.076 0.000 2.293 83 A HA 0.915 5.235 4.320 0.000 0.000 0.302 83 A C -0.237 177.286 177.584 -0.102 0.000 1.119 83 A CA -0.428 51.556 52.037 -0.088 0.000 0.823 83 A CB 0.798 19.726 19.000 -0.120 0.000 1.097 83 A HN 0.557 nan 8.150 nan 0.000 0.491 84 A N 0.295 123.062 122.820 -0.088 0.000 2.594 84 A HA 0.705 5.025 4.320 0.000 0.000 0.291 84 A C -1.324 176.203 177.584 -0.095 0.000 1.105 84 A CA -0.438 51.537 52.037 -0.103 0.000 0.694 84 A CB 1.337 20.287 19.000 -0.084 0.000 1.291 84 A HN 1.275 nan 8.150 nan 0.000 0.410 85 V N 1.928 121.770 119.914 -0.119 0.000 2.588 85 V HA 0.379 4.499 4.120 0.000 0.000 0.304 85 V C -0.196 175.845 176.094 -0.087 0.000 1.042 85 V CA -0.384 61.857 62.300 -0.099 0.000 0.877 85 V CB 1.661 33.408 31.823 -0.126 0.000 0.996 85 V HN 0.749 nan 8.190 nan 0.000 0.425 86 I N 5.408 125.945 120.570 -0.056 0.000 2.634 86 I HA 0.266 4.436 4.170 0.000 0.000 0.284 86 I C -0.432 175.666 176.117 -0.031 0.000 1.124 86 I CA 0.104 61.379 61.300 -0.041 0.000 1.417 86 I CB 0.569 38.552 38.000 -0.028 0.000 1.396 86 I HN 0.326 nan 8.210 nan 0.000 0.571 87 I N 4.557 125.117 120.570 -0.016 0.000 2.892 87 I HA 0.324 4.494 4.170 0.000 0.000 0.306 87 I C -0.113 176.012 176.117 0.015 0.000 1.078 87 I CA -0.789 60.517 61.300 0.010 0.000 1.032 87 I CB 1.647 39.668 38.000 0.035 0.000 1.229 87 I HN 0.646 nan 8.210 nan 0.000 0.435 88 N N 1.861 120.576 118.700 0.024 0.000 2.478 88 N HA 0.152 4.892 4.740 0.000 0.000 0.275 88 N C 0.144 175.668 175.510 0.024 0.000 1.221 88 N CA -0.359 52.701 53.050 0.017 0.000 0.979 88 N CB 0.768 39.264 38.487 0.014 0.000 1.202 88 N HN 0.394 nan 8.380 nan 0.000 0.564 89 N N -0.218 118.492 118.700 0.017 0.000 2.289 89 N HA -0.127 4.613 4.740 0.000 0.000 0.184 89 N C 1.060 176.582 175.510 0.021 0.000 1.016 89 N CA 1.181 54.242 53.050 0.018 0.000 0.872 89 N CB -0.030 38.464 38.487 0.011 0.000 0.973 89 N HN 0.581 nan 8.380 nan 0.000 0.433 90 Q N -0.311 119.500 119.800 0.018 0.000 2.482 90 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 90 Q C -0.118 175.896 176.000 0.024 0.000 0.961 90 Q CA 0.160 55.972 55.803 0.014 0.000 0.945 90 Q CB 0.557 29.300 28.738 0.008 0.000 1.012 90 Q HN 0.197 nan 8.270 nan 0.000 0.515 91 L N 0.313 121.564 121.223 0.047 0.000 4.447 91 L HA -0.176 4.164 4.340 0.000 0.000 0.400 91 L C -0.744 176.200 176.870 0.124 0.000 1.110 91 L CA 0.990 55.888 54.840 0.096 0.000 1.010 91 L CB -2.158 39.953 42.059 0.088 0.000 2.154 91 L HN 0.359 nan 8.230 nan 0.000 0.685 92 E N 1.500 121.746 120.200 0.076 0.000 2.212 92 E HA 0.496 4.846 4.350 0.000 0.000 0.270 92 E C -2.086 174.546 176.600 0.053 0.000 0.956 92 E CA -1.971 54.472 56.400 0.071 0.000 0.825 92 E CB 1.186 30.907 29.700 0.036 0.000 1.167 92 E HN 0.032 nan 8.360 nan 0.000 0.400 93 P HA -0.021 nan 4.420 nan 0.000 0.268 93 P C -0.020 177.280 177.300 -0.001 0.000 1.205 93 P CA 0.040 63.145 63.100 0.009 0.000 0.771 93 P CB 0.900 32.595 31.700 -0.008 0.000 0.858 94 R N 1.789 122.285 120.500 -0.007 0.000 2.200 94 R HA 0.104 4.444 4.340 0.000 0.000 0.208 94 R C 1.407 177.699 176.300 -0.012 0.000 1.033 94 R CA 0.452 56.548 56.100 -0.006 0.000 1.000 94 R CB -0.301 29.995 30.300 -0.005 0.000 0.906 94 R HN 0.559 nan 8.270 nan 0.000 0.462 95 G N -0.047 108.740 108.800 -0.022 0.000 2.535 95 G HA2 0.192 4.152 3.960 0.000 0.000 0.303 95 G HA3 0.192 4.152 3.960 0.000 0.000 0.303 95 G C 0.735 175.607 174.900 -0.046 0.000 1.237 95 G CA -0.074 45.007 45.100 -0.031 0.000 0.986 95 G HN 0.146 nan 8.290 nan 0.000 0.494 96 T N -3.210 111.309 114.554 -0.059 0.000 2.990 96 T HA 0.336 4.686 4.350 0.000 0.000 0.250 96 T C 1.073 175.706 174.700 -0.112 0.000 1.041 96 T CA -0.019 62.042 62.100 -0.065 0.000 1.010 96 T CB 0.293 69.135 68.868 -0.043 0.000 1.003 96 T HN 0.294 nan 8.240 nan 0.000 0.499 97 R N 0.191 120.580 120.500 -0.185 0.000 3.084 97 R HA 0.809 5.149 4.340 0.000 0.000 0.234 97 R C -1.498 174.558 176.300 -0.407 0.000 1.433 97 R CA -0.795 55.108 56.100 -0.327 0.000 1.053 97 R CB 1.585 31.582 30.300 -0.506 0.000 1.449 97 R HN 0.156 nan 8.270 nan 0.000 0.505 98 V N 1.602 121.160 119.914 -0.595 0.000 2.812 98 V HA 0.323 4.443 4.120 0.000 0.000 0.280 98 V C -1.719 174.095 176.094 -0.467 0.000 1.324 98 V CA -0.692 61.331 62.300 -0.462 0.000 0.933 98 V CB 0.780 32.474 31.823 -0.216 0.000 1.091 98 V HN 0.547 nan 8.190 nan 0.000 0.455 99 F N 4.755 124.685 119.950 -0.034 0.000 2.370 99 F HA 0.898 5.426 4.527 0.000 0.000 0.319 99 F C 1.301 177.079 175.800 -0.038 0.000 1.129 99 F CA 0.652 58.635 58.000 -0.028 0.000 1.109 99 F CB 0.927 39.912 39.000 -0.024 0.000 1.262 99 F HN 1.182 nan 8.300 nan 0.000 0.534 100 G N 1.284 110.191 108.800 0.179 0.000 2.856 100 G HA2 -0.114 3.846 3.960 0.000 0.000 0.674 100 G HA3 -0.114 3.846 3.960 0.000 0.000 0.674 100 G C -2.967 171.952 174.900 0.031 0.000 1.519 100 G CA -1.259 43.892 45.100 0.086 0.000 0.940 100 G HN 0.570 nan 8.290 nan 0.000 0.564 101 P HA 0.533 nan 4.420 nan 0.000 0.274 101 P C 0.099 177.352 177.300 -0.078 0.000 1.237 101 P CA 0.258 63.387 63.100 0.049 0.000 0.793 101 P CB 1.559 33.367 31.700 0.181 0.000 0.977 102 V N -2.316 117.573 119.914 -0.042 0.000 2.962 102 V HA 0.835 4.955 4.120 0.000 0.000 0.313 102 V C -0.484 175.627 176.094 0.028 0.000 1.099 102 V CA -1.413 60.807 62.300 -0.133 0.000 0.971 102 V CB 1.450 33.210 31.823 -0.104 0.000 1.028 102 V HN 0.704 nan 8.190 nan 0.000 0.430 103 A N 4.138 126.980 122.820 0.037 0.000 2.401 103 A HA 0.496 4.816 4.320 0.000 0.000 0.259 103 A C 1.270 178.914 177.584 0.101 0.000 1.103 103 A CA 0.055 52.205 52.037 0.188 0.000 0.789 103 A CB 0.218 19.361 19.000 0.238 0.000 1.035 103 A HN 1.270 nan 8.150 nan 0.000 0.491 104 R N 1.201 121.763 120.500 0.102 0.000 2.303 104 R HA -0.153 4.187 4.340 0.000 0.000 0.225 104 R C 0.397 176.743 176.300 0.076 0.000 1.114 104 R CA 1.644 57.790 56.100 0.076 0.000 1.007 104 R CB -0.228 30.110 30.300 0.063 0.000 0.861 104 R HN 0.661 nan 8.270 nan 0.000 0.471 105 E N 1.523 121.772 120.200 0.082 0.000 2.171 105 E HA -0.145 4.205 4.350 0.000 0.000 0.197 105 E C 1.839 178.502 176.600 0.105 0.000 0.997 105 E CA 1.118 57.567 56.400 0.082 0.000 0.810 105 E CB -0.251 29.497 29.700 0.080 0.000 0.738 105 E HN 0.401 nan 8.360 nan 0.000 0.467 106 L N -0.022 121.265 121.223 0.107 0.000 2.079 106 L HA -0.244 4.096 4.340 0.000 0.000 0.210 106 L C 2.572 179.570 176.870 0.214 0.000 1.081 106 L CA 1.461 56.406 54.840 0.176 0.000 0.752 106 L CB -0.335 41.780 42.059 0.094 0.000 0.896 106 L HN 0.138 nan 8.230 nan 0.000 0.433 107 R N 0.731 121.305 120.500 0.122 0.000 2.109 107 R HA -0.212 4.128 4.340 0.000 0.000 0.227 107 R C 2.242 178.577 176.300 0.059 0.000 1.132 107 R CA 2.084 58.234 56.100 0.084 0.000 0.907 107 R CB -0.412 29.920 30.300 0.055 0.000 0.825 107 R HN 0.450 nan 8.270 nan 0.000 0.432 108 E N 0.378 120.608 120.200 0.051 0.000 2.284 108 E HA -0.239 4.111 4.350 0.000 0.000 0.200 108 E C 1.211 177.824 176.600 0.020 0.000 1.008 108 E CA 1.147 57.565 56.400 0.029 0.000 0.829 108 E CB -0.172 29.548 29.700 0.033 0.000 0.744 108 E HN 0.255 nan 8.360 nan 0.000 0.491 109 K N 0.224 120.661 120.400 0.062 0.000 2.487 109 K HA 0.041 4.361 4.320 0.000 0.000 0.192 109 K C 0.867 177.358 176.600 -0.182 0.000 1.027 109 K CA 0.717 57.034 56.287 0.049 0.000 1.054 109 K CB 0.295 32.950 32.500 0.260 0.000 0.824 109 K HN 0.386 nan 8.250 nan 0.000 0.510 110 G N 1.563 110.263 108.800 -0.166 0.000 2.291 110 G HA2 -0.234 3.726 3.960 0.000 0.000 0.271 110 G HA3 -0.234 3.726 3.960 0.000 0.000 0.271 110 G C -0.188 174.399 174.900 -0.521 0.000 1.099 110 G CA -0.364 44.552 45.100 -0.306 0.000 0.919 110 G HN 0.226 nan 8.290 nan 0.000 0.496 111 F N 0.262 120.208 119.950 -0.007 0.000 2.739 111 F HA 0.419 4.946 4.527 0.000 0.000 0.345 111 F C 1.962 177.753 175.800 -0.015 0.000 1.373 111 F CA -0.973 57.020 58.000 -0.013 0.000 1.160 111 F CB 0.320 39.311 39.000 -0.015 0.000 1.137 111 F HN 0.074 nan 8.300 nan 0.000 0.524 112 M N -0.271 119.373 119.600 0.073 0.000 2.151 112 M HA -0.287 4.193 4.480 0.000 0.000 0.256 112 M C 2.473 178.804 176.300 0.051 0.000 1.072 112 M CA 1.775 57.103 55.300 0.047 0.000 1.090 112 M CB -0.991 31.614 32.600 0.009 0.000 1.294 112 M HN 0.193 nan 8.290 nan 0.000 0.415 113 K N 0.527 120.956 120.400 0.048 0.000 2.059 113 K HA -0.171 4.149 4.320 0.000 0.000 0.212 113 K C 1.639 178.255 176.600 0.027 0.000 1.050 113 K CA 1.627 57.932 56.287 0.031 0.000 0.927 113 K CB -0.464 32.055 32.500 0.031 0.000 0.714 113 K HN 0.248 nan 8.250 nan 0.000 0.447 114 I N -0.197 120.409 120.570 0.059 0.000 2.226 114 I HA -0.226 3.944 4.170 0.000 0.000 0.245 114 I C 2.061 178.183 176.117 0.008 0.000 1.100 114 I CA 0.899 62.212 61.300 0.022 0.000 1.374 114 I CB -0.599 37.418 38.000 0.027 0.000 1.057 114 I HN -0.074 nan 8.210 nan 0.000 0.413 115 V N 0.690 120.629 119.914 0.041 0.000 2.237 115 V HA -0.261 3.859 4.120 0.000 0.000 0.245 115 V C 2.650 178.751 176.094 0.011 0.000 1.046 115 V CA 2.136 64.454 62.300 0.029 0.000 1.007 115 V CB -1.438 30.414 31.823 0.049 0.000 0.638 115 V HN 0.621 nan 8.190 nan 0.000 0.445 116 S N 0.203 115.909 115.700 0.010 0.000 2.400 116 S HA -0.174 4.296 4.470 0.000 0.000 0.232 116 S C 2.010 176.602 174.600 -0.013 0.000 1.025 116 S CA 1.644 59.844 58.200 0.001 0.000 0.993 116 S CB -0.746 62.455 63.200 0.001 0.000 0.808 116 S HN 0.482 nan 8.310 nan 0.000 0.478 117 L N 1.129 122.338 121.223 -0.024 0.000 2.217 117 L HA 0.180 4.520 4.340 0.000 0.000 0.211 117 L C 1.581 178.411 176.870 -0.066 0.000 1.107 117 L CA 0.423 55.233 54.840 -0.051 0.000 0.783 117 L CB -0.599 41.422 42.059 -0.065 0.000 0.919 117 L HN 0.444 nan 8.230 nan 0.000 0.442 118 A N 0.035 122.825 122.820 -0.050 0.000 2.371 118 A HA 0.240 4.560 4.320 0.000 0.000 0.257 118 A C -1.292 176.279 177.584 -0.022 0.000 1.089 118 A CA -1.055 50.953 52.037 -0.048 0.000 0.794 118 A CB -0.132 18.847 19.000 -0.035 0.000 1.029 118 A HN 0.045 nan 8.150 nan 0.000 0.488 119 P HA -0.089 nan 4.420 nan 0.000 0.215 119 P C 0.356 177.669 177.300 0.021 0.000 1.157 119 P CA 1.245 64.350 63.100 0.009 0.000 0.863 119 P CB 0.356 32.072 31.700 0.026 0.000 0.787 120 E N -1.070 119.149 120.200 0.032 0.000 2.336 120 E HA 0.503 4.853 4.350 0.000 0.000 0.267 120 E C -1.700 174.932 176.600 0.053 0.000 0.906 120 E CA -0.954 55.473 56.400 0.045 0.000 0.781 120 E CB 2.558 32.295 29.700 0.062 0.000 1.261 120 E HN -0.329 nan 8.360 nan 0.000 0.436 121 V N 4.621 124.571 119.914 0.060 0.000 2.462 121 V HA 0.344 4.464 4.120 0.000 0.000 0.288 121 V C -0.462 175.684 176.094 0.086 0.000 1.020 121 V CA -0.507 61.836 62.300 0.072 0.000 0.857 121 V CB 0.980 32.833 31.823 0.050 0.000 1.013 121 V HN 0.603 nan 8.190 nan 0.000 0.431 122 L N 0.000 121.303 121.223 0.133 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.904 54.840 0.107 0.000 0.813 122 L CB 0.000 42.119 42.059 0.100 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502