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 2hgu_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 I N -1.336 119.231 120.570 -0.005 0.000 3.480 2 I HA 0.851 5.021 4.170 0.000 0.000 0.317 2 I C -1.810 174.287 176.117 -0.034 0.000 1.262 2 I CA -1.222 60.089 61.300 0.018 0.000 1.007 2 I CB 1.244 39.332 38.000 0.147 0.000 1.293 2 I HN 0.240 nan 8.210 nan 0.000 0.451 3 Q N -0.446 119.330 119.800 -0.039 0.000 3.017 3 Q HA 0.417 4.757 4.340 0.000 0.000 0.281 3 Q C -3.074 172.851 176.000 -0.125 0.000 0.928 3 Q CA -0.970 54.769 55.803 -0.107 0.000 0.823 3 Q CB 0.332 28.962 28.738 -0.179 0.000 1.844 3 Q HN 0.429 nan 8.270 nan 0.000 0.523 4 P HA 0.091 nan 4.420 nan 0.000 0.172 4 P C -0.640 176.614 177.300 -0.077 0.000 1.002 4 P CA 0.272 63.299 63.100 -0.121 0.000 0.826 4 P CB 0.616 32.243 31.700 -0.122 0.000 0.751 5 Q N 1.617 121.391 119.800 -0.042 0.000 2.348 5 Q HA 0.268 4.608 4.340 0.000 0.000 0.251 5 Q C -0.710 175.290 176.000 -0.000 0.000 1.113 5 Q CA 0.184 56.003 55.803 0.027 0.000 0.902 5 Q CB -0.390 28.399 28.738 0.086 0.000 1.333 5 Q HN 0.173 nan 8.270 nan 0.000 0.457 6 T N 2.275 116.808 114.554 -0.036 0.000 2.906 6 T HA 0.444 4.794 4.350 0.000 0.000 0.295 6 T C -1.127 173.556 174.700 -0.028 0.000 1.061 6 T CA -0.701 61.228 62.100 -0.284 0.000 1.000 6 T CB 0.847 69.544 68.868 -0.284 0.000 1.103 6 T HN 0.405 nan 8.240 nan 0.000 0.486 7 Y N 2.986 123.280 120.300 -0.011 0.000 2.821 7 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 7 Y C 0.105 176.000 175.900 -0.008 0.000 1.251 7 Y CA -2.028 56.068 58.100 -0.007 0.000 1.494 7 Y CB -0.691 37.768 38.460 -0.002 0.000 1.493 7 Y HN 0.472 nan 8.280 nan 0.000 0.496 8 L N 3.081 124.327 121.223 0.039 0.000 2.281 8 L HA 0.283 4.623 4.340 0.000 0.000 0.285 8 L C 0.374 177.254 176.870 0.018 0.000 1.074 8 L CA -0.368 54.466 54.840 -0.011 0.000 0.817 8 L CB 0.664 42.705 42.059 -0.029 0.000 1.168 8 L HN 0.365 nan 8.230 nan 0.000 0.434 9 E N 2.363 122.568 120.200 0.008 0.000 2.374 9 E HA 0.195 4.545 4.350 0.000 0.000 0.260 9 E C -0.128 176.471 176.600 -0.001 0.000 1.101 9 E CA 0.039 56.453 56.400 0.023 0.000 0.907 9 E CB 2.023 31.747 29.700 0.040 0.000 1.014 9 E HN 0.411 nan 8.360 nan 0.000 0.427 10 V N 0.665 120.588 119.914 0.016 0.000 5.945 10 V HA 0.807 4.927 4.120 0.000 0.000 0.105 10 V C -1.391 174.717 176.094 0.023 0.000 1.019 10 V CA 0.629 62.929 62.300 -0.000 0.000 1.291 10 V CB 0.676 32.499 31.823 0.001 0.000 2.431 10 V HN 0.903 nan 8.190 nan 0.000 0.328 11 A N 1.166 124.004 122.820 0.030 0.000 2.425 11 A HA 0.452 4.772 4.320 0.000 0.000 0.683 11 A C -0.356 177.247 177.584 0.031 0.000 0.139 11 A CA 0.482 52.547 52.037 0.047 0.000 0.044 11 A CB -1.409 17.647 19.000 0.093 0.000 3.957 11 A HN 2.166 nan 8.150 nan 0.000 0.546 12 D N 0.346 120.764 120.400 0.030 0.000 4.698 12 D HA -0.181 4.459 4.640 0.000 0.000 0.153 12 D C 0.577 176.888 176.300 0.019 0.000 0.818 12 D CA 0.106 54.120 54.000 0.023 0.000 0.945 12 D CB -1.185 39.624 40.800 0.015 0.000 0.699 12 D HN 1.420 nan 8.370 nan 0.000 0.645 13 N N 1.432 120.141 118.700 0.015 0.000 2.453 13 N HA -0.117 4.623 4.740 0.000 0.000 0.183 13 N C 0.758 176.275 175.510 0.012 0.000 1.041 13 N CA 1.979 55.037 53.050 0.013 0.000 0.900 13 N CB -0.957 37.537 38.487 0.011 0.000 0.961 13 N HN 0.708 nan 8.380 nan 0.000 0.443 14 T N -1.510 113.051 114.554 0.012 0.000 2.718 14 T HA 0.016 4.366 4.350 0.000 0.000 0.265 14 T C 1.221 175.929 174.700 0.013 0.000 1.014 14 T CA 0.279 62.386 62.100 0.012 0.000 1.172 14 T CB 0.144 69.020 68.868 0.013 0.000 1.007 14 T HN 0.256 nan 8.240 nan 0.000 0.500 15 G N 2.344 111.151 108.800 0.011 0.000 3.094 15 G HA2 0.453 4.413 3.960 0.000 0.000 0.208 15 G HA3 0.453 4.413 3.960 0.000 0.000 0.208 15 G C 0.389 175.296 174.900 0.012 0.000 1.189 15 G CA -0.141 44.966 45.100 0.011 0.000 0.856 15 G HN 1.525 nan 8.290 nan 0.000 0.510 16 A N -0.348 122.481 122.820 0.015 0.000 2.512 16 A HA 0.518 4.838 4.320 0.000 0.000 0.290 16 A C 0.577 178.175 177.584 0.022 0.000 1.041 16 A CA -0.623 51.425 52.037 0.018 0.000 0.911 16 A CB 0.421 19.431 19.000 0.016 0.000 1.407 16 A HN 0.137 nan 8.150 nan 0.000 0.398 17 R N 0.871 121.387 120.500 0.027 0.000 2.397 17 R HA -0.054 4.286 4.340 0.000 0.000 0.213 17 R C 0.456 176.777 176.300 0.034 0.000 1.102 17 R CA 1.310 57.430 56.100 0.033 0.000 1.040 17 R CB -0.011 30.315 30.300 0.044 0.000 0.844 17 R HN 0.558 nan 8.270 nan 0.000 0.478 18 K N 0.757 121.178 120.400 0.034 0.000 2.464 18 K HA 0.261 4.581 4.320 0.000 0.000 0.253 18 K C -1.376 175.247 176.600 0.039 0.000 0.933 18 K CA -0.919 55.393 56.287 0.043 0.000 0.801 18 K CB 1.220 33.759 32.500 0.065 0.000 1.271 18 K HN 0.000 nan 8.250 nan 0.000 0.430 19 I N -0.360 120.236 120.570 0.044 0.000 3.145 19 I HA 0.572 4.742 4.170 0.000 0.000 0.313 19 I C -0.946 175.211 176.117 0.066 0.000 1.122 19 I CA -1.251 60.073 61.300 0.040 0.000 0.987 19 I CB 1.381 39.394 38.000 0.022 0.000 1.236 19 I HN 0.657 nan 8.210 nan 0.000 0.453 20 M N 3.567 123.206 119.600 0.064 0.000 2.167 20 M HA 0.576 5.056 4.480 0.000 0.000 0.333 20 M C -1.119 175.209 176.300 0.047 0.000 1.030 20 M CA -0.192 55.164 55.300 0.093 0.000 0.963 20 M CB 1.081 33.738 32.600 0.095 0.000 1.589 20 M HN 0.915 nan 8.290 nan 0.000 0.431 21 C N 6.386 125.703 119.300 0.028 0.000 2.401 21 C HA 0.490 4.950 4.460 0.000 0.000 0.365 21 C C 1.407 176.396 174.990 -0.002 0.000 1.250 21 C CA -0.672 58.345 59.018 -0.002 0.000 2.131 21 C CB -0.521 27.201 27.740 -0.029 0.000 2.445 21 C HN 1.054 nan 8.230 nan 0.000 0.550 22 I N 3.014 123.579 120.570 -0.008 0.000 2.716 22 I HA 0.121 4.291 4.170 0.000 0.000 0.222 22 I C 0.622 176.719 176.117 -0.032 0.000 1.055 22 I CA 0.656 61.949 61.300 -0.013 0.000 1.397 22 I CB -0.266 37.727 38.000 -0.012 0.000 1.230 22 I HN 0.694 nan 8.210 nan 0.000 0.412 23 R N 0.646 121.125 120.500 -0.037 0.000 2.740 23 R HA 0.522 4.862 4.340 0.000 0.000 0.282 23 R C -0.674 175.596 176.300 -0.050 0.000 0.969 23 R CA -0.766 55.302 56.100 -0.054 0.000 0.918 23 R CB 1.197 31.467 30.300 -0.050 0.000 1.175 23 R HN 0.147 nan 8.270 nan 0.000 0.464 24 V N 2.660 122.534 119.914 -0.068 0.000 2.788 24 V HA 0.013 4.133 4.120 0.000 0.000 0.307 24 V C 0.683 176.759 176.094 -0.030 0.000 1.069 24 V CA 0.092 62.364 62.300 -0.046 0.000 1.173 24 V CB 0.572 32.365 31.823 -0.049 0.000 0.925 24 V HN 0.925 nan 8.190 nan 0.000 0.492 25 L N 3.962 125.176 121.223 -0.014 0.000 2.418 25 L HA 0.099 4.439 4.340 0.000 0.000 0.218 25 L C 2.186 179.056 176.870 -0.001 0.000 1.125 25 L CA 0.890 55.725 54.840 -0.008 0.000 0.835 25 L CB -0.297 41.760 42.059 -0.003 0.000 0.953 25 L HN 1.048 nan 8.230 nan 0.000 0.454 26 K N 0.340 120.744 120.400 0.006 0.000 2.717 26 K HA -0.063 4.257 4.320 0.000 0.000 0.303 26 K C 0.685 177.291 176.600 0.011 0.000 1.081 26 K CA 0.426 56.721 56.287 0.014 0.000 0.904 26 K CB -0.959 31.556 32.500 0.026 0.000 0.908 26 K HN 0.056 nan 8.250 nan 0.000 0.536 27 G N 0.246 109.056 108.800 0.017 0.000 2.299 27 G HA2 0.083 4.043 3.960 0.000 0.000 0.256 27 G HA3 0.083 4.043 3.960 0.000 0.000 0.256 27 G C -0.266 174.639 174.900 0.009 0.000 1.259 27 G CA -0.273 44.836 45.100 0.014 0.000 0.943 27 G HN 0.568 nan 8.290 nan 0.000 0.479 28 S N 2.019 117.721 115.700 0.003 0.000 3.082 28 S HA -0.154 4.316 4.470 0.000 0.000 0.211 28 S C 0.973 175.572 174.600 -0.001 0.000 0.555 28 S CA 0.845 59.044 58.200 -0.001 0.000 1.934 28 S CB -0.498 62.702 63.200 -0.000 0.000 1.053 28 S HN 0.812 nan 8.310 nan 0.000 0.538 29 N N -1.212 117.486 118.700 -0.005 0.000 3.608 29 N HA 0.067 4.807 4.740 0.000 0.000 0.134 29 N C 0.716 176.220 175.510 -0.011 0.000 0.977 29 N CA 0.609 53.656 53.050 -0.004 0.000 3.004 29 N CB -0.940 37.556 38.487 0.015 0.000 1.225 29 N HN 0.343 nan 8.380 nan 0.000 0.796 30 A N 1.621 124.420 122.820 -0.035 0.000 2.831 30 A HA -0.249 4.071 4.320 0.000 0.000 0.235 30 A C 1.318 178.804 177.584 -0.162 0.000 1.043 30 A CA 2.868 54.864 52.037 -0.069 0.000 1.093 30 A CB -0.572 18.367 19.000 -0.101 0.000 0.585 30 A HN 0.568 nan 8.150 nan 0.000 0.469 31 K N -4.931 115.227 120.400 -0.402 0.000 3.615 31 K HA -0.213 4.107 4.320 0.000 0.000 0.269 31 K C -1.193 174.176 176.600 -2.053 0.000 1.107 31 K CA 1.766 57.418 56.287 -1.058 0.000 1.059 31 K CB -1.291 30.717 32.500 -0.819 0.000 1.317 31 K HN 0.850 nan 8.250 nan 0.000 0.494 32 Y N -0.712 119.573 120.300 -0.025 0.000 2.275 32 Y HA 0.508 5.058 4.550 0.000 0.000 0.319 32 Y C -0.399 175.481 175.900 -0.034 0.000 1.204 32 Y CA -0.609 57.471 58.100 -0.033 0.000 1.136 32 Y CB 1.323 39.764 38.460 -0.031 0.000 1.228 32 Y HN 0.067 nan 8.280 nan 0.000 0.413 33 A N 2.483 125.326 122.820 0.037 0.000 2.289 33 A HA 0.878 5.198 4.320 0.000 0.000 0.298 33 A C -0.060 177.538 177.584 0.024 0.000 1.208 33 A CA -0.191 51.861 52.037 0.025 0.000 0.845 33 A CB 0.571 19.560 19.000 -0.018 0.000 1.125 33 A HN 0.648 nan 8.150 nan 0.000 0.517 34 T N 0.430 114.997 114.554 0.022 0.000 2.807 34 T HA 0.512 4.862 4.350 0.000 0.000 0.277 34 T C 0.084 174.772 174.700 -0.020 0.000 1.006 34 T CA -0.699 61.401 62.100 -0.001 0.000 1.006 34 T CB 0.805 69.676 68.868 0.004 0.000 1.274 34 T HN 0.638 nan 8.240 nan 0.000 0.569 35 V N 1.490 121.385 119.914 -0.032 0.000 2.726 35 V HA 0.291 4.411 4.120 0.000 0.000 0.304 35 V C 1.771 177.855 176.094 -0.016 0.000 1.115 35 V CA 1.165 63.437 62.300 -0.046 0.000 1.264 35 V CB -0.817 30.984 31.823 -0.037 0.000 0.867 35 V HN 1.340 nan 8.190 nan 0.000 0.498 36 G N 3.165 111.951 108.800 -0.023 0.000 2.284 36 G HA2 -0.233 3.727 3.960 0.000 0.000 0.247 36 G HA3 -0.233 3.727 3.960 0.000 0.000 0.247 36 G C -0.109 174.817 174.900 0.044 0.000 1.012 36 G CA 0.224 45.349 45.100 0.041 0.000 0.618 36 G HN 0.797 nan 8.290 nan 0.000 0.521 37 D N 0.298 120.708 120.400 0.017 0.000 2.357 37 D HA 0.489 5.129 4.640 0.000 0.000 0.242 37 D C 0.642 176.948 176.300 0.010 0.000 1.153 37 D CA 0.137 54.149 54.000 0.020 0.000 0.918 37 D CB 1.504 42.313 40.800 0.015 0.000 1.181 37 D HN 0.402 nan 8.370 nan 0.000 0.435 38 V N 1.767 121.689 119.914 0.014 0.000 2.581 38 V HA 0.553 4.673 4.120 0.000 0.000 0.303 38 V C 0.137 176.230 176.094 -0.002 0.000 1.041 38 V CA -0.830 61.475 62.300 0.008 0.000 0.907 38 V CB 1.342 33.176 31.823 0.019 0.000 0.994 38 V HN 0.434 nan 8.190 nan 0.000 0.442 39 I N 1.534 122.098 120.570 -0.010 0.000 3.174 39 I HA 0.670 4.840 4.170 0.000 0.000 0.313 39 I C -0.869 175.240 176.117 -0.012 0.000 1.155 39 I CA -1.258 60.033 61.300 -0.015 0.000 0.977 39 I CB 1.953 39.938 38.000 -0.026 0.000 1.248 39 I HN 0.386 nan 8.210 nan 0.000 0.453 40 V N 2.388 122.294 119.914 -0.015 0.000 2.370 40 V HA 0.885 5.005 4.120 0.000 0.000 0.279 40 V C 0.104 176.192 176.094 -0.010 0.000 1.029 40 V CA 0.400 62.694 62.300 -0.010 0.000 0.870 40 V CB 0.577 32.394 31.823 -0.011 0.000 0.984 40 V HN 1.289 nan 8.190 nan 0.000 0.451 41 A N 4.877 127.694 122.820 -0.005 0.000 2.506 41 A HA 0.962 5.282 4.320 0.000 0.000 0.305 41 A C -0.522 177.064 177.584 0.004 0.000 1.166 41 A CA 0.056 52.093 52.037 0.000 0.000 0.638 41 A CB 1.627 20.627 19.000 0.001 0.000 1.336 41 A HN 1.485 nan 8.150 nan 0.000 0.493 42 S N -1.331 114.375 115.700 0.010 0.000 2.732 42 S HA 0.703 5.173 4.470 0.000 0.000 0.293 42 S C -0.838 173.770 174.600 0.014 0.000 1.159 42 S CA 0.023 58.229 58.200 0.010 0.000 0.847 42 S CB 0.958 64.163 63.200 0.009 0.000 1.169 42 S HN 2.156 nan 8.310 nan 0.000 0.501 43 V N 1.980 121.901 119.914 0.012 0.000 2.508 43 V HA 0.411 4.531 4.120 0.000 0.000 0.281 43 V C 0.816 176.918 176.094 0.015 0.000 1.041 43 V CA 0.224 62.532 62.300 0.014 0.000 1.016 43 V CB 0.890 32.718 31.823 0.010 0.000 0.984 43 V HN 1.033 nan 8.190 nan 0.000 0.478 44 K N 3.745 124.157 120.400 0.020 0.000 2.262 44 K HA 0.222 4.542 4.320 0.000 0.000 0.200 44 K C 0.513 177.118 176.600 0.008 0.000 1.058 44 K CA 0.086 56.382 56.287 0.015 0.000 0.974 44 K CB 0.324 32.840 32.500 0.027 0.000 0.910 44 K HN 0.830 nan 8.250 nan 0.000 0.484 45 E N 1.059 121.268 120.200 0.014 0.000 2.349 45 E HA 0.249 4.599 4.350 0.000 0.000 0.265 45 E C -0.723 175.882 176.600 0.009 0.000 1.064 45 E CA -0.332 56.075 56.400 0.012 0.000 0.886 45 E CB 1.300 31.011 29.700 0.018 0.000 1.036 45 E HN 0.193 nan 8.360 nan 0.000 0.413 46 A N 2.796 125.620 122.820 0.007 0.000 2.401 46 A HA 0.208 4.528 4.320 0.000 0.000 0.259 46 A C 0.186 177.774 177.584 0.007 0.000 1.103 46 A CA -0.367 51.673 52.037 0.006 0.000 0.789 46 A CB 0.009 19.011 19.000 0.003 0.000 1.035 46 A HN 0.712 nan 8.150 nan 0.000 0.491 47 I N 5.277 125.851 120.570 0.007 0.000 2.256 47 I HA 0.246 4.416 4.170 0.000 0.000 0.294 47 I C -1.900 174.220 176.117 0.006 0.000 1.127 47 I CA -2.527 58.778 61.300 0.007 0.000 1.247 47 I CB 0.850 38.855 38.000 0.007 0.000 1.460 47 I HN 0.443 nan 8.210 nan 0.000 0.511 48 P HA -0.053 nan 4.420 nan 0.000 0.263 48 P C 0.320 177.623 177.300 0.006 0.000 1.175 48 P CA 0.157 63.260 63.100 0.006 0.000 0.761 48 P CB 0.501 32.205 31.700 0.006 0.000 0.794 49 R N 1.978 122.481 120.500 0.005 0.000 3.649 49 R HA -0.328 4.012 4.340 0.000 0.000 0.501 49 R C 1.239 177.542 176.300 0.005 0.000 0.270 49 R CA 2.313 58.416 56.100 0.005 0.000 1.034 49 R CB -2.600 27.703 30.300 0.005 0.000 0.713 49 R HN 0.987 nan 8.270 nan 0.000 0.438 50 G N -1.079 107.725 108.800 0.006 0.000 2.888 50 G HA2 0.026 3.986 3.960 0.000 0.000 0.441 50 G HA3 0.026 3.986 3.960 0.000 0.000 0.441 50 G C 0.440 175.344 174.900 0.006 0.000 1.461 50 G CA 1.172 46.276 45.100 0.007 0.000 0.897 50 G HN 1.222 nan 8.290 nan 0.000 0.547 51 A N -1.140 121.684 122.820 0.007 0.000 2.138 51 A HA 0.566 4.886 4.320 0.000 0.000 0.203 51 A C 2.554 180.142 177.584 0.006 0.000 1.286 51 A CA 1.791 53.832 52.037 0.006 0.000 0.929 51 A CB -0.346 18.658 19.000 0.007 0.000 0.975 51 A HN 2.407 nan 8.150 nan 0.000 0.480 52 V N 0.152 120.070 119.914 0.007 0.000 2.220 52 V HA -0.065 4.055 4.120 0.000 0.000 0.246 52 V C 1.038 177.136 176.094 0.006 0.000 1.049 52 V CA 2.755 65.059 62.300 0.007 0.000 1.003 52 V CB -0.901 30.927 31.823 0.008 0.000 0.634 52 V HN 1.204 nan 8.190 nan 0.000 0.444 53 K N -0.979 119.424 120.400 0.006 0.000 7.693 53 K HA -0.190 4.130 4.320 0.000 0.000 0.258 53 K C 0.005 176.608 176.600 0.005 0.000 1.622 53 K CA 0.834 57.124 56.287 0.005 0.000 0.936 53 K CB -1.786 30.716 32.500 0.004 0.000 0.688 53 K HN 0.370 nan 8.250 nan 0.000 0.416 54 E N 0.728 120.931 120.200 0.004 0.000 3.843 54 E HA 0.274 4.624 4.350 0.000 0.000 0.189 54 E C 0.082 176.685 176.600 0.004 0.000 1.013 54 E CA 0.403 56.805 56.400 0.004 0.000 1.395 54 E CB 1.155 30.857 29.700 0.003 0.000 1.136 54 E HN 0.567 nan 8.360 nan 0.000 0.444 55 G N 1.177 109.979 108.800 0.004 0.000 3.441 55 G HA2 0.422 4.382 3.960 0.000 0.000 0.195 55 G HA3 0.422 4.382 3.960 0.000 0.000 0.195 55 G C -0.645 174.258 174.900 0.004 0.000 1.633 55 G CA -0.160 44.943 45.100 0.004 0.000 0.895 55 G HN 0.169 nan 8.290 nan 0.000 0.654 56 D N -1.691 118.711 120.400 0.004 0.000 2.769 56 D HA 0.450 5.090 4.640 0.000 0.000 0.219 56 D C -0.395 175.907 176.300 0.003 0.000 1.245 56 D CA -0.498 53.504 54.000 0.004 0.000 0.801 56 D CB 1.658 42.459 40.800 0.003 0.000 1.598 56 D HN 0.817 nan 8.370 nan 0.000 0.485 57 V N -1.625 118.290 119.914 0.002 0.000 3.145 57 V HA 0.960 5.080 4.120 0.000 0.000 0.311 57 V C -0.985 175.109 176.094 0.000 0.000 1.238 57 V CA -0.882 61.420 62.300 0.002 0.000 1.066 57 V CB 1.745 33.569 31.823 0.002 0.000 1.144 57 V HN 0.763 nan 8.190 nan 0.000 0.465 58 V N 0.688 120.602 119.914 0.001 0.000 2.823 58 V HA 0.928 5.048 4.120 0.000 0.000 0.312 58 V C -0.401 175.692 176.094 -0.001 0.000 1.072 58 V CA -0.475 61.825 62.300 -0.000 0.000 0.937 58 V CB 1.239 33.063 31.823 0.003 0.000 1.013 58 V HN 1.441 nan 8.190 nan 0.000 0.430 59 K N 2.040 122.437 120.400 -0.005 0.000 2.491 59 K HA 0.862 5.182 4.320 0.000 0.000 0.275 59 K C -1.419 175.171 176.600 -0.016 0.000 0.982 59 K CA -0.294 55.987 56.287 -0.009 0.000 0.794 59 K CB 1.585 34.073 32.500 -0.018 0.000 1.488 59 K HN 1.391 nan 8.250 nan 0.000 0.360 60 A N 0.893 123.691 122.820 -0.038 0.000 2.343 60 A HA 0.585 4.905 4.320 0.000 0.000 0.316 60 A C -0.746 176.777 177.584 -0.101 0.000 1.104 60 A CA -0.772 51.232 52.037 -0.055 0.000 0.768 60 A CB 1.367 20.336 19.000 -0.052 0.000 1.213 60 A HN 0.353 nan 8.150 nan 0.000 0.456 61 V N 2.714 122.574 119.914 -0.090 0.000 2.521 61 V HA 0.333 4.453 4.120 0.000 0.000 0.286 61 V C 0.064 176.059 176.094 -0.165 0.000 1.034 61 V CA 0.146 62.378 62.300 -0.113 0.000 1.045 61 V CB 0.766 32.543 31.823 -0.078 0.000 0.974 61 V HN 0.610 nan 8.190 nan 0.000 0.480 62 V N 5.199 124.983 119.914 -0.217 0.000 2.735 62 V HA 0.789 4.909 4.120 0.000 0.000 0.310 62 V C 0.160 176.068 176.094 -0.310 0.000 1.061 62 V CA -0.159 61.965 62.300 -0.293 0.000 0.913 62 V CB 1.595 33.185 31.823 -0.388 0.000 1.005 62 V HN 1.255 nan 8.190 nan 0.000 0.428 63 V N 2.001 121.749 119.914 -0.276 0.000 3.776 63 V HA -0.253 3.867 4.120 0.000 0.000 0.536 63 V C 0.379 176.406 176.094 -0.112 0.000 0.710 63 V CA 2.308 64.494 62.300 -0.190 0.000 2.197 63 V CB -1.054 30.618 31.823 -0.251 0.000 2.422 63 V HN 2.379 nan 8.190 nan 0.000 0.508 64 R N -2.353 118.110 120.500 -0.062 0.000 1.847 64 R HA 0.184 4.524 4.340 0.000 0.000 0.061 64 R C 0.784 177.056 176.300 -0.047 0.000 0.719 64 R CA 1.409 57.476 56.100 -0.054 0.000 2.775 64 R CB -2.190 28.075 30.300 -0.058 0.000 0.810 64 R HN 3.057 nan 8.270 nan 0.000 0.564 65 T N -0.211 114.322 114.554 -0.034 0.000 0.543 65 T HA -0.051 4.299 4.350 0.000 0.000 0.774 65 T C 0.091 174.745 174.700 -0.078 0.000 0.992 65 T CA 1.113 63.170 62.100 -0.072 0.000 4.076 65 T CB -0.359 68.422 68.868 -0.145 0.000 2.302 65 T HN 1.172 nan 8.240 nan 0.000 0.398 66 K N 1.276 121.629 120.400 -0.078 0.000 3.084 66 K HA -0.052 4.268 4.320 0.000 0.000 0.238 66 K C -0.479 176.094 176.600 -0.045 0.000 1.245 66 K CA 1.065 57.312 56.287 -0.066 0.000 0.728 66 K CB -1.362 31.099 32.500 -0.064 0.000 1.740 66 K HN 1.384 nan 8.250 nan 0.000 0.543 67 K N -0.687 119.693 120.400 -0.033 0.000 3.998 67 K HA -0.138 4.182 4.320 0.000 0.000 0.883 67 K C -0.691 175.900 176.600 -0.014 0.000 1.208 67 K CA 1.115 57.390 56.287 -0.021 0.000 1.362 67 K CB -1.625 30.860 32.500 -0.026 0.000 2.730 67 K HN 0.632 nan 8.250 nan 0.000 0.258 68 E N 2.124 122.323 120.200 -0.002 0.000 1.814 68 E HA 0.263 4.613 4.350 0.000 0.000 0.264 68 E C -0.076 176.527 176.600 0.005 0.000 1.179 68 E CA -0.631 55.771 56.400 0.003 0.000 0.972 68 E CB 0.268 29.977 29.700 0.016 0.000 1.077 68 E HN 0.277 nan 8.360 nan 0.000 0.417 69 V N 2.661 122.574 119.914 -0.001 0.000 2.320 69 V HA 0.379 4.499 4.120 0.000 0.000 0.265 69 V C -0.125 175.971 176.094 0.002 0.000 1.048 69 V CA -0.853 61.447 62.300 -0.001 0.000 0.865 69 V CB 0.228 32.046 31.823 -0.010 0.000 1.043 69 V HN 0.421 nan 8.190 nan 0.000 0.474 70 K N 3.165 123.569 120.400 0.007 0.000 2.123 70 K HA 0.552 4.872 4.320 0.000 0.000 0.248 70 K C 0.948 177.553 176.600 0.008 0.000 0.969 70 K CA -0.893 55.400 56.287 0.010 0.000 0.882 70 K CB 1.805 34.315 32.500 0.017 0.000 1.080 70 K HN 0.416 nan 8.250 nan 0.000 0.441 71 R N 1.144 121.649 120.500 0.008 0.000 2.134 71 R HA -0.171 4.169 4.340 0.000 0.000 0.248 71 R C -0.771 175.533 176.300 0.006 0.000 1.143 71 R CA 1.958 58.062 56.100 0.006 0.000 0.957 71 R CB -1.114 29.190 30.300 0.007 0.000 0.867 71 R HN 0.565 nan 8.270 nan 0.000 0.441 72 P HA -0.065 nan 4.420 nan 0.000 0.239 72 P C -1.058 176.247 177.300 0.008 0.000 1.184 72 P CA 0.799 63.904 63.100 0.009 0.000 0.760 72 P CB -0.058 31.649 31.700 0.012 0.000 0.884 73 D N -0.684 119.720 120.400 0.007 0.000 3.187 73 D HA -0.097 4.543 4.640 0.000 0.000 0.244 73 D C 0.474 176.779 176.300 0.009 0.000 1.114 73 D CA 1.440 55.444 54.000 0.006 0.000 0.920 73 D CB -1.653 39.150 40.800 0.005 0.000 0.970 73 D HN 0.442 nan 8.370 nan 0.000 0.418 74 G N -0.782 108.025 108.800 0.011 0.000 2.646 74 G HA2 0.755 4.715 3.960 0.000 0.000 0.291 74 G HA3 0.755 4.715 3.960 0.000 0.000 0.291 74 G C -0.880 174.030 174.900 0.016 0.000 1.445 74 G CA 0.193 45.301 45.100 0.015 0.000 0.814 74 G HN 0.716 nan 8.290 nan 0.000 0.495 75 S N -1.515 114.197 115.700 0.021 0.000 2.636 75 S HA 0.987 5.457 4.470 0.000 0.000 0.266 75 S C -0.665 173.954 174.600 0.032 0.000 1.147 75 S CA -0.139 58.075 58.200 0.023 0.000 0.815 75 S CB 1.429 64.639 63.200 0.017 0.000 1.119 75 S HN 2.639 nan 8.310 nan 0.000 0.470 76 A N 0.341 123.182 122.820 0.036 0.000 2.583 76 A HA 0.779 5.099 4.320 0.000 0.000 0.292 76 A C -1.624 175.993 177.584 0.054 0.000 1.045 76 A CA -0.505 51.564 52.037 0.053 0.000 0.672 76 A CB 0.944 19.980 19.000 0.061 0.000 1.283 76 A HN 1.968 nan 8.150 nan 0.000 0.419 77 I N 0.792 121.409 120.570 0.079 0.000 2.569 77 I HA 0.698 4.868 4.170 0.000 0.000 0.290 77 I C -1.025 175.179 176.117 0.145 0.000 1.088 77 I CA -0.813 60.528 61.300 0.069 0.000 1.047 77 I CB 1.802 39.818 38.000 0.028 0.000 1.237 77 I HN 0.756 nan 8.210 nan 0.000 0.421 78 R N 5.861 126.446 120.500 0.141 0.000 2.338 78 R HA 0.345 4.685 4.340 0.000 0.000 0.317 78 R C -1.251 175.204 176.300 0.259 0.000 0.968 78 R CA -0.676 55.566 56.100 0.235 0.000 0.849 78 R CB 0.879 31.330 30.300 0.252 0.000 1.128 78 R HN 0.529 nan 8.270 nan 0.000 0.448 79 F N 2.688 122.676 119.950 0.063 0.000 2.677 79 F HA 0.076 4.603 4.527 -0.000 0.000 0.358 79 F C 0.204 176.045 175.800 0.068 0.000 1.266 79 F CA 0.428 58.458 58.000 0.049 0.000 1.262 79 F CB -0.668 38.354 39.000 0.037 0.000 1.684 79 F HN 0.624 nan 8.300 nan 0.000 0.671 80 D N -0.375 120.133 120.400 0.180 0.000 2.842 80 D HA 0.184 4.824 4.640 0.000 0.000 0.248 80 D C -2.079 174.255 176.300 0.055 0.000 1.140 80 D CA -0.645 53.443 54.000 0.145 0.000 0.728 80 D CB 1.135 42.082 40.800 0.245 0.000 1.595 80 D HN -0.111 nan 8.370 nan 0.000 0.450 81 D N 1.638 122.049 120.400 0.018 0.000 2.542 81 D HA 0.467 5.107 4.640 0.000 0.000 0.252 81 D C -0.697 175.564 176.300 -0.065 0.000 1.222 81 D CA -0.297 53.675 54.000 -0.046 0.000 0.895 81 D CB 1.234 42.002 40.800 -0.055 0.000 1.207 81 D HN 0.512 nan 8.370 nan 0.000 0.558 82 N N 0.467 119.089 118.700 -0.130 0.000 3.316 82 N HA 0.863 5.603 4.740 0.000 0.000 0.300 82 N C -1.308 174.110 175.510 -0.153 0.000 1.567 82 N CA -0.891 52.081 53.050 -0.130 0.000 0.821 82 N CB 1.156 39.547 38.487 -0.160 0.000 1.748 82 N HN 0.303 nan 8.380 nan 0.000 0.603 83 A N -1.419 121.323 122.820 -0.130 0.000 2.515 83 A HA 0.912 5.232 4.320 0.000 0.000 0.299 83 A C -1.762 175.758 177.584 -0.108 0.000 1.179 83 A CA -0.349 51.610 52.037 -0.131 0.000 0.656 83 A CB 0.667 19.613 19.000 -0.090 0.000 1.306 83 A HN 1.156 nan 8.150 nan 0.000 0.459 84 A N -0.352 122.409 122.820 -0.098 0.000 2.355 84 A HA 0.689 5.009 4.320 0.000 0.000 0.324 84 A C -0.340 177.219 177.584 -0.041 0.000 1.117 84 A CA -0.476 51.522 52.037 -0.066 0.000 0.785 84 A CB 0.896 19.850 19.000 -0.077 0.000 1.254 84 A HN 1.495 nan 8.150 nan 0.000 0.453 85 V N 1.933 121.835 119.914 -0.021 0.000 2.740 85 V HA 0.154 4.274 4.120 0.000 0.000 0.303 85 V C 0.105 176.197 176.094 -0.004 0.000 1.054 85 V CA 0.533 62.827 62.300 -0.010 0.000 1.106 85 V CB 0.675 32.497 31.823 -0.002 0.000 0.957 85 V HN 0.641 nan 8.190 nan 0.000 0.486 86 I N 4.629 125.200 120.570 0.001 0.000 2.410 86 I HA 0.395 4.565 4.170 0.000 0.000 0.286 86 I C -0.253 175.871 176.117 0.013 0.000 1.009 86 I CA -0.402 60.905 61.300 0.011 0.000 1.111 86 I CB 1.723 39.732 38.000 0.015 0.000 1.262 86 I HN 0.479 nan 8.210 nan 0.000 0.443 87 I N 8.692 129.271 120.570 0.016 0.000 2.406 87 I HA 0.040 4.210 4.170 0.000 0.000 0.293 87 I C 0.715 176.841 176.117 0.016 0.000 1.101 87 I CA 0.126 61.434 61.300 0.014 0.000 1.334 87 I CB -0.286 37.723 38.000 0.014 0.000 1.421 87 I HN 0.754 nan 8.210 nan 0.000 0.513 88 N N 6.495 125.202 118.700 0.013 0.000 1.042 88 N HA -0.437 4.303 4.740 0.000 0.000 0.137 88 N C 1.143 176.663 175.510 0.016 0.000 0.519 88 N CA 1.995 55.052 53.050 0.012 0.000 0.886 88 N CB -1.159 37.334 38.487 0.010 0.000 1.432 88 N HN 0.748 nan 8.380 nan 0.000 0.550 89 N N 1.763 120.472 118.700 0.015 0.000 2.006 89 N HA -0.383 4.357 4.740 0.000 0.000 0.147 89 N C 1.310 176.835 175.510 0.025 0.000 0.608 89 N CA 3.323 56.383 53.050 0.017 0.000 0.854 89 N CB -0.545 37.951 38.487 0.016 0.000 0.873 89 N HN 0.890 nan 8.380 nan 0.000 1.238 90 Q N -1.825 117.994 119.800 0.032 0.000 7.952 90 Q HA 0.040 4.380 4.340 0.000 0.000 0.369 90 Q C -0.938 175.092 176.000 0.050 0.000 0.944 90 Q CA 0.347 56.179 55.803 0.048 0.000 0.540 90 Q CB -0.721 28.059 28.738 0.071 0.000 0.156 90 Q HN 0.238 nan 8.270 nan 0.000 0.899 91 L N 5.152 126.404 121.223 0.049 0.000 3.458 91 L HA -0.187 4.153 4.340 0.000 0.000 0.379 91 L C 0.448 177.342 176.870 0.039 0.000 0.997 91 L CA 0.933 55.801 54.840 0.047 0.000 0.823 91 L CB -0.549 41.529 42.059 0.033 0.000 1.312 91 L HN 0.282 nan 8.230 nan 0.000 0.660 92 E N 6.453 126.680 120.200 0.045 0.000 2.485 92 E HA -0.077 4.273 4.350 0.000 0.000 0.266 92 E C -1.665 174.948 176.600 0.021 0.000 1.137 92 E CA -0.980 55.437 56.400 0.028 0.000 1.010 92 E CB 0.156 29.872 29.700 0.027 0.000 0.986 92 E HN 0.445 nan 8.360 nan 0.000 0.460 93 P HA -0.024 nan 4.420 nan 0.000 0.218 93 P C 0.461 177.770 177.300 0.014 0.000 1.147 93 P CA 0.773 63.881 63.100 0.014 0.000 0.863 93 P CB 0.408 32.115 31.700 0.010 0.000 0.812 94 R N 0.087 120.595 120.500 0.014 0.000 2.549 94 R HA 0.492 4.832 4.340 0.000 0.000 0.267 94 R C 1.280 177.590 176.300 0.017 0.000 1.045 94 R CA -0.039 56.070 56.100 0.015 0.000 1.115 94 R CB 0.438 30.746 30.300 0.014 0.000 1.121 94 R HN -0.111 nan 8.270 nan 0.000 0.543 95 G N 0.930 109.740 108.800 0.016 0.000 2.645 95 G HA2 -0.151 3.809 3.960 0.000 0.000 0.179 95 G HA3 -0.151 3.809 3.960 0.000 0.000 0.179 95 G C 0.169 175.081 174.900 0.020 0.000 1.515 95 G CA 0.688 45.799 45.100 0.018 0.000 0.852 95 G HN 0.647 nan 8.290 nan 0.000 0.481 96 T N 0.267 114.833 114.554 0.020 0.000 2.914 96 T HA 0.337 4.687 4.350 0.000 0.000 0.412 96 T C 0.324 175.040 174.700 0.028 0.000 1.085 96 T CA 1.480 63.594 62.100 0.024 0.000 1.115 96 T CB -0.012 68.868 68.868 0.021 0.000 1.248 96 T HN 0.948 nan 8.240 nan 0.000 0.513 97 R N -1.176 119.346 120.500 0.036 0.000 4.828 97 R HA 0.289 4.629 4.340 0.000 0.000 0.253 97 R C -1.174 175.170 176.300 0.073 0.000 1.005 97 R CA -0.598 55.531 56.100 0.048 0.000 1.405 97 R CB -0.179 30.145 30.300 0.040 0.000 1.224 97 R HN 0.425 nan 8.270 nan 0.000 0.617 98 V N 3.649 123.616 119.914 0.089 0.000 2.180 98 V HA 0.574 4.694 4.120 0.000 0.000 0.238 98 V C -0.807 175.409 176.094 0.204 0.000 1.337 98 V CA 1.048 63.406 62.300 0.098 0.000 1.338 98 V CB -1.401 30.465 31.823 0.071 0.000 1.431 98 V HN 0.699 nan 8.190 nan 0.000 0.498 99 F N 2.304 122.248 119.950 -0.010 0.000 3.826 99 F HA 0.757 5.284 4.527 -0.000 0.000 0.329 99 F C 0.518 176.312 175.800 -0.011 0.000 1.070 99 F CA -0.128 57.865 58.000 -0.012 0.000 0.835 99 F CB 0.865 39.853 39.000 -0.020 0.000 1.686 99 F HN 0.546 nan 8.300 nan 0.000 0.499 100 G N 0.201 109.334 108.800 0.554 0.000 2.788 100 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 100 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 100 G C -2.843 172.196 174.900 0.232 0.000 1.392 100 G CA -1.267 43.990 45.100 0.262 0.000 0.810 100 G HN 0.357 nan 8.290 nan 0.000 0.508 101 P HA 0.001 nan 4.420 nan 0.000 0.223 101 P C 0.223 177.572 177.300 0.081 0.000 1.212 101 P CA 0.894 64.049 63.100 0.090 0.000 0.901 101 P CB 0.073 31.815 31.700 0.071 0.000 0.588 102 V N -2.833 117.123 119.914 0.070 0.000 5.357 102 V HA -0.201 3.919 4.120 0.000 0.000 0.346 102 V C 1.530 177.659 176.094 0.058 0.000 0.613 102 V CA 0.492 62.827 62.300 0.059 0.000 1.319 102 V CB -2.205 29.652 31.823 0.057 0.000 1.571 102 V HN 0.770 nan 8.190 nan 0.000 0.485 103 A N 3.572 126.430 122.820 0.063 0.000 1.925 103 A HA -0.404 3.916 4.320 0.000 0.000 0.244 103 A C 2.034 179.671 177.584 0.090 0.000 1.963 103 A CA 3.162 55.243 52.037 0.073 0.000 0.753 103 A CB -0.632 18.400 19.000 0.053 0.000 0.842 103 A HN 0.895 nan 8.150 nan 0.000 0.530 104 R N -0.773 119.767 120.500 0.066 0.000 2.259 104 R HA -0.327 4.013 4.340 0.000 0.000 0.247 104 R C 2.079 178.457 176.300 0.130 0.000 1.114 104 R CA 2.409 58.550 56.100 0.069 0.000 0.926 104 R CB -0.974 29.349 30.300 0.037 0.000 0.937 104 R HN 0.889 nan 8.270 nan 0.000 0.434 105 E N 0.799 121.066 120.200 0.111 0.000 2.019 105 E HA -0.272 4.078 4.350 0.000 0.000 0.208 105 E C 2.152 179.170 176.600 0.697 0.000 1.030 105 E CA 1.891 58.383 56.400 0.154 0.000 0.856 105 E CB -0.696 28.949 29.700 -0.093 0.000 0.781 105 E HN 0.381 nan 8.360 nan 0.000 0.471 106 L N 0.615 122.118 121.223 0.466 0.000 2.085 106 L HA -0.273 4.067 4.340 0.000 0.000 0.218 106 L C 2.335 179.266 176.870 0.101 0.000 1.080 106 L CA 2.146 57.192 54.840 0.344 0.000 0.776 106 L CB -0.741 41.420 42.059 0.171 0.000 0.891 106 L HN -0.041 nan 8.230 nan 0.000 0.437 107 R N -0.402 120.167 120.500 0.115 0.000 2.081 107 R HA -0.192 4.148 4.340 0.000 0.000 0.235 107 R C 2.386 178.681 176.300 -0.009 0.000 1.131 107 R CA 1.472 57.593 56.100 0.034 0.000 0.960 107 R CB -0.402 29.926 30.300 0.048 0.000 0.856 107 R HN 0.513 nan 8.270 nan 0.000 0.436 108 E N 0.526 120.784 120.200 0.097 0.000 2.160 108 E HA -0.217 4.133 4.350 0.000 0.000 0.195 108 E C 0.403 176.803 176.600 -0.334 0.000 0.991 108 E CA 1.746 58.165 56.400 0.032 0.000 0.810 108 E CB 0.177 30.084 29.700 0.345 0.000 0.742 108 E HN 0.223 nan 8.360 nan 0.000 0.466 109 K N -2.948 116.990 120.400 -0.771 0.000 10.858 109 K HA -0.210 4.110 4.320 0.000 0.000 0.524 109 K C 0.886 176.657 176.600 -1.383 0.000 0.393 109 K CA 1.374 57.086 56.287 -0.959 0.000 1.936 109 K CB -2.209 30.052 32.500 -0.398 0.000 0.765 109 K HN 0.274 nan 8.250 nan 0.000 1.211 110 G N 1.603 109.969 108.800 -0.723 0.000 2.317 110 G HA2 0.210 4.170 3.960 0.000 0.000 0.286 110 G HA3 0.210 4.170 3.960 0.000 0.000 0.286 110 G C 0.223 174.928 174.900 -0.325 0.000 0.839 110 G CA 1.050 45.918 45.100 -0.386 0.000 1.389 110 G HN 0.905 nan 8.290 nan 0.000 0.344 111 F N -1.564 118.386 119.950 0.000 0.000 0.553 111 F HA -0.109 4.418 4.527 0.000 0.000 0.208 111 F C 1.089 176.891 175.800 0.004 0.000 0.562 111 F CA -0.173 57.827 58.000 0.001 0.000 2.877 111 F CB -1.917 37.081 39.000 -0.003 0.000 3.832 111 F HN 0.428 nan 8.300 nan 0.000 0.189 112 M N 0.940 120.593 119.600 0.088 0.000 2.252 112 M HA -0.327 4.153 4.480 0.000 0.000 0.255 112 M C 2.182 178.580 176.300 0.163 0.000 1.085 112 M CA 2.708 58.070 55.300 0.103 0.000 1.059 112 M CB -0.104 32.483 32.600 -0.021 0.000 1.375 112 M HN 0.397 nan 8.290 nan 0.000 0.409 113 K N 0.922 121.412 120.400 0.149 0.000 2.002 113 K HA -0.137 4.183 4.320 0.000 0.000 0.209 113 K C 1.627 178.298 176.600 0.118 0.000 1.048 113 K CA 1.991 58.344 56.287 0.109 0.000 0.930 113 K CB -0.838 31.715 32.500 0.088 0.000 0.714 113 K HN 0.556 nan 8.250 nan 0.000 0.438 114 I N 0.050 120.711 120.570 0.151 0.000 2.151 114 I HA -0.315 3.855 4.170 0.000 0.000 0.243 114 I C 1.606 177.771 176.117 0.082 0.000 1.080 114 I CA 1.295 62.638 61.300 0.070 0.000 1.339 114 I CB -0.157 37.818 38.000 -0.042 0.000 1.039 114 I HN 0.032 nan 8.210 nan 0.000 0.409 115 V N 1.358 121.381 119.914 0.182 0.000 2.232 115 V HA -0.452 3.668 4.120 0.000 0.000 0.251 115 V C 2.664 178.818 176.094 0.101 0.000 1.048 115 V CA 2.807 65.210 62.300 0.171 0.000 1.029 115 V CB -1.470 30.492 31.823 0.232 0.000 0.658 115 V HN 0.740 nan 8.190 nan 0.000 0.464 116 S N 1.053 116.807 115.700 0.090 0.000 2.374 116 S HA -0.276 4.194 4.470 0.000 0.000 0.227 116 S C 2.009 176.641 174.600 0.053 0.000 1.037 116 S CA 2.120 60.358 58.200 0.062 0.000 1.024 116 S CB -1.069 62.162 63.200 0.051 0.000 0.861 116 S HN 0.608 nan 8.310 nan 0.000 0.456 117 L N 1.330 122.585 121.223 0.055 0.000 2.021 117 L HA -0.010 4.330 4.340 0.000 0.000 0.215 117 L C 1.714 178.611 176.870 0.044 0.000 1.074 117 L CA 1.957 56.824 54.840 0.045 0.000 0.760 117 L CB -0.600 41.485 42.059 0.042 0.000 0.889 117 L HN 0.426 nan 8.230 nan 0.000 0.433 118 A N -1.412 121.439 122.820 0.052 0.000 3.041 118 A HA 0.423 4.743 4.320 0.000 0.000 0.307 118 A C -1.496 176.125 177.584 0.061 0.000 1.116 118 A CA -1.024 51.049 52.037 0.060 0.000 1.001 118 A CB -0.470 18.581 19.000 0.086 0.000 1.112 118 A HN 0.303 nan 8.150 nan 0.000 0.556 119 P HA -0.235 nan 4.420 nan 0.000 0.214 119 P C 0.367 177.682 177.300 0.024 0.000 1.164 119 P CA 1.287 64.411 63.100 0.040 0.000 0.942 119 P CB 0.090 31.808 31.700 0.030 0.000 0.791 120 E N -0.672 119.532 120.200 0.006 0.000 2.373 120 E HA 0.133 4.483 4.350 0.000 0.000 0.267 120 E C -0.164 176.407 176.600 -0.049 0.000 1.032 120 E CA -0.503 55.887 56.400 -0.017 0.000 0.889 120 E CB 0.288 29.980 29.700 -0.013 0.000 0.984 120 E HN -0.166 nan 8.360 nan 0.000 0.425 121 V N 5.123 125.004 119.914 -0.055 0.000 5.596 121 V HA -0.249 3.871 4.120 0.000 0.000 0.121 121 V C 0.276 176.300 176.094 -0.117 0.000 0.747 121 V CA 1.114 63.367 62.300 -0.079 0.000 0.524 121 V CB -2.193 29.597 31.823 -0.055 0.000 0.164 121 V HN 0.691 nan 8.190 nan 0.000 0.310 122 L N 0.000 121.108 121.223 -0.192 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.664 54.840 -0.293 0.000 0.813 122 L CB 0.000 41.951 42.059 -0.180 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502