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 3i9c_1_N 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 0.000 176.434 176.300 0.224 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 I N 3.037 123.699 120.570 0.155 0.000 2.662 2 I HA 0.571 4.741 4.170 0.000 0.000 0.291 2 I C 0.217 176.375 176.117 0.069 0.000 1.046 2 I CA 0.291 61.651 61.300 0.099 0.000 1.361 2 I CB 1.164 39.196 38.000 0.052 0.000 1.429 2 I HN 0.994 nan 8.210 nan 0.000 0.558 3 Q N 5.244 125.050 119.800 0.009 0.000 2.738 3 Q HA 0.487 4.827 4.340 0.000 0.000 0.301 3 Q C -3.078 172.898 176.000 -0.039 0.000 0.901 3 Q CA -1.656 54.106 55.803 -0.069 0.000 0.756 3 Q CB 2.093 30.708 28.738 -0.206 0.000 1.463 3 Q HN 0.326 nan 8.270 nan 0.000 0.432 4 P HA -0.126 nan 4.420 nan 0.000 0.260 4 P C -0.358 176.941 177.300 -0.002 0.000 1.172 4 P CA 1.040 64.124 63.100 -0.026 0.000 0.760 4 P CB 0.983 32.660 31.700 -0.039 0.000 0.773 5 Q N -0.244 119.574 119.800 0.030 0.000 3.362 5 Q HA -0.100 4.240 4.340 0.000 0.000 0.178 5 Q C -0.311 175.768 176.000 0.132 0.000 0.640 5 Q CA 1.472 57.317 55.803 0.071 0.000 1.137 5 Q CB -2.224 26.535 28.738 0.037 0.000 0.832 5 Q HN 0.558 nan 8.270 nan 0.000 1.128 6 T N 1.343 115.957 114.554 0.101 0.000 2.888 6 T HA 0.265 4.615 4.350 0.000 0.000 0.301 6 T C -0.328 174.502 174.700 0.217 0.000 1.001 6 T CA 0.132 62.310 62.100 0.131 0.000 1.147 6 T CB 0.181 69.094 68.868 0.076 0.000 0.931 6 T HN 0.087 nan 8.240 nan 0.000 0.541 7 Y N 3.348 123.641 120.300 -0.012 0.000 2.327 7 Y HA 0.374 4.924 4.550 0.000 0.000 0.336 7 Y C 0.319 176.207 175.900 -0.020 0.000 1.035 7 Y CA -1.130 56.959 58.100 -0.017 0.000 1.165 7 Y CB 0.442 38.893 38.460 -0.016 0.000 1.181 7 Y HN 0.363 nan 8.280 nan 0.000 0.494 8 L N 1.855 123.085 121.223 0.010 0.000 2.341 8 L HA 0.519 4.859 4.340 0.000 0.000 0.267 8 L C 0.238 177.083 176.870 -0.043 0.000 1.022 8 L CA -1.041 53.789 54.840 -0.017 0.000 0.844 8 L CB 1.271 43.297 42.059 -0.055 0.000 1.436 8 L HN 0.436 nan 8.230 nan 0.000 0.483 9 E N -0.247 119.921 120.200 -0.054 0.000 2.664 9 E HA 0.519 4.869 4.350 0.000 0.000 0.245 9 E C -1.062 175.479 176.600 -0.098 0.000 1.016 9 E CA -0.357 56.002 56.400 -0.069 0.000 0.963 9 E CB 1.603 31.271 29.700 -0.055 0.000 1.360 9 E HN 0.261 nan 8.360 nan 0.000 0.472 10 V N -0.832 119.011 119.914 -0.119 0.000 2.380 10 V HA 0.688 4.808 4.120 0.000 0.000 0.268 10 V C -0.181 175.815 176.094 -0.163 0.000 1.008 10 V CA -0.771 61.447 62.300 -0.137 0.000 0.823 10 V CB 0.780 32.511 31.823 -0.154 0.000 1.053 10 V HN 0.636 nan 8.190 nan 0.000 0.446 11 A N 4.047 126.813 122.820 -0.090 0.000 3.052 11 A HA 0.579 4.899 4.320 0.000 0.000 0.266 11 A C 0.447 178.076 177.584 0.076 0.000 1.855 11 A CA 0.823 52.855 52.037 -0.008 0.000 1.473 11 A CB -1.162 17.850 19.000 0.019 0.000 1.038 11 A HN 1.318 nan 8.150 nan 0.000 0.619 12 D N -1.754 118.620 120.400 -0.045 0.000 2.930 12 D HA -0.029 4.611 4.640 0.000 0.000 0.337 12 D C -0.424 175.836 176.300 -0.067 0.000 1.392 12 D CA -0.069 54.008 54.000 0.128 0.000 0.760 12 D CB -0.566 40.285 40.800 0.086 0.000 1.343 12 D HN 0.120 nan 8.370 nan 0.000 0.460 13 N N -1.841 116.928 118.700 0.114 0.000 2.203 13 N HA 0.136 4.876 4.740 0.000 0.000 0.207 13 N C 0.688 176.201 175.510 0.005 0.000 1.130 13 N CA 0.068 53.154 53.050 0.060 0.000 0.861 13 N CB 0.225 38.810 38.487 0.163 0.000 1.005 13 N HN 0.359 nan 8.380 nan 0.000 0.507 14 T N -0.402 114.143 114.554 -0.014 0.000 2.882 14 T HA -0.083 4.267 4.350 0.000 0.000 0.268 14 T C 1.638 176.317 174.700 -0.035 0.000 1.104 14 T CA 1.843 63.928 62.100 -0.025 0.000 1.118 14 T CB -0.556 68.287 68.868 -0.041 0.000 0.831 14 T HN 0.704 nan 8.240 nan 0.000 0.529 15 G N 0.673 109.441 108.800 -0.052 0.000 2.308 15 G HA2 -0.106 3.854 3.960 0.000 0.000 0.221 15 G HA3 -0.106 3.854 3.960 0.000 0.000 0.221 15 G C 0.358 175.215 174.900 -0.071 0.000 1.032 15 G CA -0.060 45.008 45.100 -0.053 0.000 0.623 15 G HN 0.985 nan 8.290 nan 0.000 0.506 16 A N 0.664 123.438 122.820 -0.076 0.000 2.511 16 A HA 0.651 4.971 4.320 0.000 0.000 0.242 16 A C 1.410 178.930 177.584 -0.107 0.000 1.069 16 A CA 1.115 53.100 52.037 -0.086 0.000 0.763 16 A CB 0.340 19.286 19.000 -0.089 0.000 1.001 16 A HN 0.359 nan 8.150 nan 0.000 0.498 17 R N 0.829 121.269 120.500 -0.101 0.000 2.102 17 R HA 0.165 4.505 4.340 0.000 0.000 0.208 17 R C -0.151 176.086 176.300 -0.105 0.000 1.131 17 R CA 1.030 57.068 56.100 -0.103 0.000 1.054 17 R CB 0.010 30.266 30.300 -0.073 0.000 0.954 17 R HN 0.771 nan 8.270 nan 0.000 0.465 18 K N 0.850 121.179 120.400 -0.119 0.000 2.468 18 K HA 0.434 4.754 4.320 0.000 0.000 0.252 18 K C -0.662 175.763 176.600 -0.292 0.000 0.932 18 K CA -0.419 55.767 56.287 -0.169 0.000 0.794 18 K CB 2.726 35.164 32.500 -0.103 0.000 1.241 18 K HN 0.050 nan 8.250 nan 0.000 0.428 19 I N -0.843 119.530 120.570 -0.327 0.000 2.797 19 I HA 0.586 4.756 4.170 0.000 0.000 0.307 19 I C -0.805 175.022 176.117 -0.483 0.000 1.033 19 I CA -1.131 59.962 61.300 -0.346 0.000 1.071 19 I CB 2.091 39.971 38.000 -0.199 0.000 1.255 19 I HN 0.574 nan 8.210 nan 0.000 0.445 20 M N 5.592 124.951 119.600 -0.402 0.000 2.181 20 M HA 0.385 4.865 4.480 0.000 0.000 0.323 20 M C -0.548 175.689 176.300 -0.105 0.000 1.004 20 M CA -0.486 54.651 55.300 -0.272 0.000 0.941 20 M CB 1.382 33.880 32.600 -0.170 0.000 1.579 20 M HN 1.017 nan 8.290 nan 0.000 0.427 21 C N 5.909 125.182 119.300 -0.045 0.000 2.665 21 C HA 0.156 4.616 4.460 0.000 0.000 0.416 21 C C 1.247 176.225 174.990 -0.021 0.000 1.305 21 C CA -0.230 58.770 59.018 -0.030 0.000 1.903 21 C CB -0.235 27.499 27.740 -0.010 0.000 2.704 21 C HN 0.970 nan 8.230 nan 0.000 0.629 22 I N 2.053 122.608 120.570 -0.026 0.000 4.228 22 I HA 0.314 4.484 4.170 0.000 0.000 0.298 22 I C 0.747 176.850 176.117 -0.023 0.000 1.206 22 I CA 0.498 61.785 61.300 -0.021 0.000 1.322 22 I CB -0.644 37.342 38.000 -0.023 0.000 1.411 22 I HN 0.672 nan 8.210 nan 0.000 0.454 23 R N 0.527 121.013 120.500 -0.024 0.000 2.734 23 R HA 0.547 4.887 4.340 0.000 0.000 0.271 23 R C -1.559 174.730 176.300 -0.019 0.000 1.021 23 R CA -0.465 55.621 56.100 -0.023 0.000 0.893 23 R CB 2.034 32.323 30.300 -0.018 0.000 1.244 23 R HN -0.135 nan 8.270 nan 0.000 0.464 24 V N 1.391 121.296 119.914 -0.015 0.000 2.409 24 V HA 0.589 4.709 4.120 0.000 0.000 0.291 24 V C -0.703 175.395 176.094 0.006 0.000 1.020 24 V CA -0.721 61.578 62.300 -0.002 0.000 0.848 24 V CB 1.540 33.366 31.823 0.004 0.000 0.990 24 V HN 0.638 nan 8.190 nan 0.000 0.430 25 L N 5.813 127.044 121.223 0.012 0.000 2.356 25 L HA 0.535 4.875 4.340 0.000 0.000 0.282 25 L C 0.481 177.369 176.870 0.030 0.000 1.132 25 L CA 0.318 55.169 54.840 0.019 0.000 0.923 25 L CB -0.043 42.028 42.059 0.019 0.000 1.278 25 L HN 0.871 nan 8.230 nan 0.000 0.436 26 K N 0.731 121.147 120.400 0.026 0.000 1.740 26 K HA 0.496 4.816 4.320 0.000 0.000 0.273 26 K C 0.500 177.114 176.600 0.023 0.000 0.796 26 K CA -0.591 55.715 56.287 0.031 0.000 0.535 26 K CB 0.429 32.952 32.500 0.038 0.000 2.513 26 K HN 0.411 nan 8.250 nan 0.000 0.873 27 G N 0.529 109.343 108.800 0.023 0.000 2.608 27 G HA2 -0.127 3.833 3.960 0.000 0.000 0.291 27 G HA3 -0.127 3.833 3.960 0.000 0.000 0.291 27 G C 0.864 175.772 174.900 0.013 0.000 1.306 27 G CA 0.643 45.754 45.100 0.018 0.000 1.085 27 G HN 0.546 nan 8.290 nan 0.000 0.619 28 S N -1.272 114.434 115.700 0.010 0.000 2.481 28 S HA -0.084 4.386 4.470 0.000 0.000 0.231 28 S C 1.027 175.628 174.600 0.003 0.000 0.996 28 S CA 1.132 59.335 58.200 0.006 0.000 0.942 28 S CB -0.178 63.025 63.200 0.005 0.000 0.768 28 S HN 0.890 nan 8.310 nan 0.000 0.520 29 N N 0.310 119.014 118.700 0.006 0.000 2.595 29 N HA 0.431 5.171 4.740 0.000 0.000 0.291 29 N C -0.545 174.968 175.510 0.005 0.000 1.706 29 N CA -0.079 52.971 53.050 0.000 0.000 0.867 29 N CB 0.141 38.629 38.487 0.001 0.000 1.414 29 N HN 0.331 nan 8.380 nan 0.000 0.492 30 A N 0.693 123.519 122.820 0.011 0.000 2.520 30 A HA 0.212 4.532 4.320 0.000 0.000 0.245 30 A C 1.037 178.620 177.584 -0.001 0.000 1.072 30 A CA -0.126 51.927 52.037 0.027 0.000 0.761 30 A CB 0.459 19.481 19.000 0.037 0.000 1.004 30 A HN 0.449 nan 8.150 nan 0.000 0.499 31 K N 0.783 121.193 120.400 0.018 0.000 2.137 31 K HA 0.054 4.374 4.320 0.000 0.000 0.202 31 K C -0.746 175.643 176.600 -0.352 0.000 1.052 31 K CA 1.118 57.310 56.287 -0.158 0.000 0.961 31 K CB 0.043 32.490 32.500 -0.088 0.000 0.741 31 K HN 0.761 nan 8.250 nan 0.000 0.452 32 Y N -0.618 119.689 120.300 0.013 0.000 2.512 32 Y HA 0.530 5.080 4.550 0.000 0.000 0.348 32 Y C -0.579 175.330 175.900 0.015 0.000 0.990 32 Y CA -1.537 56.572 58.100 0.014 0.000 1.033 32 Y CB 1.883 40.353 38.460 0.016 0.000 1.259 32 Y HN -0.163 nan 8.280 nan 0.000 0.461 33 A N 1.358 124.278 122.820 0.166 0.000 2.342 33 A HA 0.799 5.119 4.320 0.000 0.000 0.323 33 A C -0.274 177.367 177.584 0.094 0.000 1.125 33 A CA -0.469 51.628 52.037 0.101 0.000 0.785 33 A CB 1.422 20.454 19.000 0.054 0.000 1.221 33 A HN 0.727 nan 8.150 nan 0.000 0.463 34 T N -0.033 114.565 114.554 0.073 0.000 2.864 34 T HA 0.504 4.854 4.350 0.000 0.000 0.289 34 T C -0.428 174.297 174.700 0.042 0.000 1.082 34 T CA -0.434 61.700 62.100 0.056 0.000 1.009 34 T CB 0.865 69.767 68.868 0.057 0.000 1.234 34 T HN 0.923 nan 8.240 nan 0.000 0.526 35 V N 2.447 122.378 119.914 0.029 0.000 2.644 35 V HA 0.329 4.449 4.120 0.000 0.000 0.303 35 V C 1.884 178.020 176.094 0.070 0.000 1.058 35 V CA 2.014 64.327 62.300 0.021 0.000 1.228 35 V CB -0.203 31.630 31.823 0.016 0.000 0.861 35 V HN 1.489 nan 8.190 nan 0.000 0.484 36 G N 3.659 112.520 108.800 0.101 0.000 2.201 36 G HA2 -0.150 3.810 3.960 0.000 0.000 0.212 36 G HA3 -0.150 3.810 3.960 0.000 0.000 0.212 36 G C -0.144 174.900 174.900 0.241 0.000 0.994 36 G CA -0.017 45.220 45.100 0.228 0.000 0.644 36 G HN 0.643 nan 8.290 nan 0.000 0.508 37 D N 0.744 121.216 120.400 0.120 0.000 2.185 37 D HA 0.540 5.180 4.640 0.000 0.000 0.247 37 D C 0.738 177.064 176.300 0.044 0.000 1.027 37 D CA 0.067 54.127 54.000 0.099 0.000 0.861 37 D CB 2.391 43.234 40.800 0.072 0.000 1.202 37 D HN 0.607 nan 8.370 nan 0.000 0.453 38 V N 0.003 119.949 119.914 0.052 0.000 2.567 38 V HA 0.656 4.776 4.120 0.000 0.000 0.289 38 V C 0.388 176.480 176.094 -0.003 0.000 1.049 38 V CA -0.645 61.655 62.300 0.001 0.000 0.969 38 V CB 0.850 32.688 31.823 0.025 0.000 0.995 38 V HN 0.500 nan 8.190 nan 0.000 0.471 39 I N 1.241 121.794 120.570 -0.028 0.000 3.145 39 I HA 0.847 5.017 4.170 0.000 0.000 0.313 39 I C -0.959 175.138 176.117 -0.033 0.000 1.122 39 I CA -1.232 60.053 61.300 -0.025 0.000 0.987 39 I CB 2.526 40.509 38.000 -0.029 0.000 1.236 39 I HN 0.361 nan 8.210 nan 0.000 0.453 40 V N 3.473 123.369 119.914 -0.030 0.000 2.304 40 V HA 0.686 4.806 4.120 0.000 0.000 0.278 40 V C 0.643 176.712 176.094 -0.041 0.000 1.018 40 V CA -0.012 62.268 62.300 -0.033 0.000 0.814 40 V CB 0.342 32.150 31.823 -0.025 0.000 1.021 40 V HN 0.990 nan 8.190 nan 0.000 0.440 41 A N 3.823 126.610 122.820 -0.055 0.000 3.179 41 A HA 0.945 5.265 4.320 0.000 0.000 0.213 41 A C 0.232 177.773 177.584 -0.071 0.000 1.752 41 A CA -0.306 51.689 52.037 -0.070 0.000 0.857 41 A CB 1.325 20.268 19.000 -0.096 0.000 1.798 41 A HN 0.885 nan 8.150 nan 0.000 0.606 42 S N -1.245 114.396 115.700 -0.097 0.000 2.562 42 S HA 0.470 4.940 4.470 0.000 0.000 0.274 42 S C -1.047 173.476 174.600 -0.128 0.000 1.160 42 S CA -0.472 57.674 58.200 -0.090 0.000 0.933 42 S CB 0.749 63.907 63.200 -0.069 0.000 1.100 42 S HN 1.311 nan 8.310 nan 0.000 0.468 43 V N 5.109 124.960 119.914 -0.106 0.000 2.585 43 V HA 0.403 4.523 4.120 0.000 0.000 0.296 43 V C 0.926 176.948 176.094 -0.119 0.000 1.035 43 V CA -0.141 62.088 62.300 -0.119 0.000 1.084 43 V CB 0.516 32.289 31.823 -0.084 0.000 0.953 43 V HN 0.871 nan 8.190 nan 0.000 0.483 44 K N 2.187 122.491 120.400 -0.161 0.000 2.367 44 K HA 0.298 4.618 4.320 0.000 0.000 0.198 44 K C 0.475 177.047 176.600 -0.047 0.000 1.132 44 K CA 0.376 56.597 56.287 -0.111 0.000 0.941 44 K CB 0.941 33.318 32.500 -0.205 0.000 1.052 44 K HN 0.852 nan 8.250 nan 0.000 0.507 45 E N 0.057 120.218 120.200 -0.065 0.000 2.275 45 E HA 0.577 4.927 4.350 0.000 0.000 0.270 45 E C -1.801 174.769 176.600 -0.050 0.000 0.882 45 E CA -0.542 55.841 56.400 -0.029 0.000 0.758 45 E CB 2.133 31.835 29.700 0.004 0.000 1.195 45 E HN 0.100 nan 8.360 nan 0.000 0.419 46 A N 3.656 126.453 122.820 -0.039 0.000 2.556 46 A HA 0.593 4.913 4.320 0.000 0.000 0.294 46 A C -1.365 176.197 177.584 -0.037 0.000 1.091 46 A CA -0.726 51.283 52.037 -0.046 0.000 0.704 46 A CB 1.128 20.101 19.000 -0.046 0.000 1.300 46 A HN 0.573 nan 8.150 nan 0.000 0.406 47 I N 1.850 122.395 120.570 -0.043 0.000 2.474 47 I HA 0.380 4.550 4.170 0.000 0.000 0.287 47 I C -1.411 174.690 176.117 -0.025 0.000 1.048 47 I CA -1.238 60.041 61.300 -0.035 0.000 1.383 47 I CB 0.509 38.483 38.000 -0.043 0.000 1.412 47 I HN 0.598 nan 8.210 nan 0.000 0.531 48 P HA -0.227 nan 4.420 nan 0.000 0.231 48 P C -0.780 176.512 177.300 -0.013 0.000 0.994 48 P CA 1.208 64.300 63.100 -0.013 0.000 1.035 48 P CB -0.064 31.631 31.700 -0.009 0.000 0.646 49 R N 0.772 121.267 120.500 -0.009 0.000 2.389 49 R HA 0.590 4.930 4.340 0.000 0.000 0.295 49 R C 0.298 176.593 176.300 -0.009 0.000 1.075 49 R CA 0.181 56.276 56.100 -0.009 0.000 1.005 49 R CB -0.370 29.927 30.300 -0.005 0.000 0.987 49 R HN 0.543 nan 8.270 nan 0.000 0.452 50 G N -0.180 108.613 108.800 -0.012 0.000 2.600 50 G HA2 0.443 4.403 3.960 0.000 0.000 0.293 50 G HA3 0.443 4.403 3.960 0.000 0.000 0.293 50 G C 0.018 174.910 174.900 -0.013 0.000 1.408 50 G CA -0.345 44.748 45.100 -0.013 0.000 0.782 50 G HN 0.520 nan 8.290 nan 0.000 0.482 51 A N -0.824 121.988 122.820 -0.013 0.000 1.841 51 A HA 0.272 4.592 4.320 0.000 0.000 0.216 51 A C 1.233 178.806 177.584 -0.018 0.000 1.199 51 A CA 1.908 53.938 52.037 -0.013 0.000 0.621 51 A CB -0.828 18.166 19.000 -0.011 0.000 0.835 51 A HN 1.113 nan 8.150 nan 0.000 0.445 52 V N 0.298 120.197 119.914 -0.025 0.000 2.644 52 V HA 0.385 4.505 4.120 0.000 0.000 0.295 52 V C -0.113 175.961 176.094 -0.033 0.000 1.053 52 V CA -0.401 61.881 62.300 -0.031 0.000 0.987 52 V CB 1.307 33.107 31.823 -0.039 0.000 1.006 52 V HN 0.503 nan 8.190 nan 0.000 0.472 53 K N 2.067 122.448 120.400 -0.031 0.000 2.426 53 K HA 0.453 4.773 4.320 0.000 0.000 0.251 53 K C -0.673 175.906 176.600 -0.034 0.000 0.941 53 K CA -0.896 55.373 56.287 -0.030 0.000 0.808 53 K CB 2.235 34.721 32.500 -0.022 0.000 1.265 53 K HN 0.664 nan 8.250 nan 0.000 0.432 54 E N 0.335 120.514 120.200 -0.034 0.000 2.812 54 E HA -0.204 4.146 4.350 0.000 0.000 0.276 54 E C 0.909 177.490 176.600 -0.031 0.000 0.946 54 E CA 1.591 57.970 56.400 -0.036 0.000 0.971 54 E CB 0.040 29.724 29.700 -0.027 0.000 0.960 54 E HN 0.911 nan 8.360 nan 0.000 0.479 55 G N 3.041 111.820 108.800 -0.035 0.000 2.383 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.229 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.229 55 G C -0.048 174.832 174.900 -0.032 0.000 1.089 55 G CA 0.090 45.173 45.100 -0.029 0.000 0.640 55 G HN 0.627 nan 8.290 nan 0.000 0.510 56 D N 1.241 121.621 120.400 -0.034 0.000 2.648 56 D HA 0.311 4.951 4.640 0.000 0.000 0.229 56 D C 0.760 177.036 176.300 -0.039 0.000 1.119 56 D CA 0.526 54.505 54.000 -0.034 0.000 0.850 56 D CB 1.181 41.960 40.800 -0.036 0.000 1.169 56 D HN 0.351 nan 8.370 nan 0.000 0.489 57 V N 3.540 123.434 119.914 -0.033 0.000 2.432 57 V HA 0.393 4.513 4.120 0.000 0.000 0.275 57 V C 0.570 176.643 176.094 -0.036 0.000 1.043 57 V CA -0.420 61.859 62.300 -0.034 0.000 0.925 57 V CB 1.195 33.002 31.823 -0.026 0.000 0.985 57 V HN 0.409 nan 8.190 nan 0.000 0.466 58 V N 2.580 122.468 119.914 -0.043 0.000 3.114 58 V HA 0.705 4.825 4.120 0.000 0.000 0.308 58 V C -0.766 175.300 176.094 -0.046 0.000 1.168 58 V CA -1.238 61.036 62.300 -0.043 0.000 1.015 58 V CB 2.227 34.020 31.823 -0.051 0.000 1.050 58 V HN 0.696 nan 8.190 nan 0.000 0.433 59 K N 1.261 121.635 120.400 -0.043 0.000 2.098 59 K HA 0.936 5.256 4.320 0.000 0.000 0.258 59 K C -0.338 176.222 176.600 -0.066 0.000 0.973 59 K CA 0.095 56.355 56.287 -0.045 0.000 0.898 59 K CB 1.837 34.318 32.500 -0.031 0.000 1.057 59 K HN 1.341 nan 8.250 nan 0.000 0.447 60 A N 0.831 123.603 122.820 -0.080 0.000 2.601 60 A HA 0.527 4.847 4.320 0.000 0.000 0.291 60 A C -1.859 175.638 177.584 -0.145 0.000 1.075 60 A CA -0.681 51.288 52.037 -0.114 0.000 0.671 60 A CB 1.633 20.570 19.000 -0.104 0.000 1.277 60 A HN 0.424 nan 8.150 nan 0.000 0.417 61 V N 1.438 121.222 119.914 -0.217 0.000 2.495 61 V HA 0.581 4.702 4.120 0.000 0.000 0.298 61 V C -0.452 175.520 176.094 -0.204 0.000 1.031 61 V CA -0.538 61.597 62.300 -0.276 0.000 0.871 61 V CB 1.618 33.069 31.823 -0.621 0.000 0.988 61 V HN 0.941 nan 8.190 nan 0.000 0.432 62 V N 7.739 127.576 119.914 -0.129 0.000 2.450 62 V HA 0.064 4.184 4.120 0.000 0.000 0.281 62 V C 1.160 177.183 176.094 -0.119 0.000 1.019 62 V CA 1.063 63.302 62.300 -0.101 0.000 1.062 62 V CB 1.023 32.816 31.823 -0.050 0.000 0.979 62 V HN 0.956 nan 8.190 nan 0.000 0.477 63 V N 2.958 122.779 119.914 -0.155 0.000 3.523 63 V HA 0.442 4.562 4.120 0.000 0.000 0.255 63 V C 0.753 176.647 176.094 -0.333 0.000 1.226 63 V CA 0.273 62.465 62.300 -0.180 0.000 1.092 63 V CB 0.057 31.787 31.823 -0.155 0.000 0.817 63 V HN 0.757 nan 8.190 nan 0.000 0.458 64 R N 0.719 120.980 120.500 -0.398 0.000 2.698 64 R HA 0.671 5.011 4.340 0.000 0.000 0.275 64 R C -0.874 175.202 176.300 -0.375 0.000 1.001 64 R CA 0.354 55.997 56.100 -0.763 0.000 0.896 64 R CB 2.232 32.045 30.300 -0.811 0.000 1.218 64 R HN 0.517 nan 8.270 nan 0.000 0.462 65 T N -2.343 112.068 114.554 -0.239 0.000 2.865 65 T HA 0.355 4.705 4.350 0.000 0.000 0.294 65 T C 0.245 175.054 174.700 0.181 0.000 1.119 65 T CA -0.903 61.214 62.100 0.028 0.000 1.007 65 T CB 2.493 71.397 68.868 0.061 0.000 1.225 65 T HN 0.598 nan 8.240 nan 0.000 0.515 66 K N -0.488 119.987 120.400 0.125 0.000 2.354 66 K HA 0.269 4.589 4.320 0.000 0.000 0.194 66 K C 0.359 177.017 176.600 0.098 0.000 1.038 66 K CA -0.060 56.301 56.287 0.123 0.000 1.052 66 K CB 0.225 32.776 32.500 0.085 0.000 0.861 66 K HN 0.412 nan 8.250 nan 0.000 0.535 67 K N 2.927 123.381 120.400 0.090 0.000 2.356 67 K HA 0.020 4.340 4.320 0.000 0.000 0.243 67 K C -0.951 175.690 176.600 0.068 0.000 1.072 67 K CA -0.591 55.732 56.287 0.061 0.000 1.014 67 K CB 0.282 32.806 32.500 0.039 0.000 1.523 67 K HN 0.092 nan 8.250 nan 0.000 0.455 68 E N 2.789 123.029 120.200 0.066 0.000 3.304 68 E HA -0.212 4.138 4.350 0.000 0.000 0.302 68 E C -0.557 176.077 176.600 0.057 0.000 0.892 68 E CA 0.929 57.364 56.400 0.059 0.000 1.000 68 E CB -0.006 29.707 29.700 0.020 0.000 1.014 68 E HN 0.381 nan 8.360 nan 0.000 0.500 69 I N 1.647 122.260 120.570 0.070 0.000 2.750 69 I HA 0.351 4.521 4.170 0.000 0.000 0.308 69 I C 0.291 176.431 176.117 0.038 0.000 1.016 69 I CA -0.855 60.482 61.300 0.061 0.000 1.098 69 I CB 1.484 39.541 38.000 0.094 0.000 1.279 69 I HN 0.355 nan 8.210 nan 0.000 0.454 70 K N 3.836 124.253 120.400 0.029 0.000 2.244 70 K HA 0.608 4.928 4.320 0.000 0.000 0.260 70 K C -0.875 175.738 176.600 0.021 0.000 0.951 70 K CA -0.884 55.414 56.287 0.018 0.000 0.826 70 K CB 1.421 33.927 32.500 0.009 0.000 1.108 70 K HN 0.277 nan 8.250 nan 0.000 0.433 71 R N 2.926 123.436 120.500 0.017 0.000 2.294 71 R HA 0.172 4.512 4.340 0.000 0.000 0.319 71 R C -1.875 174.431 176.300 0.011 0.000 0.984 71 R CA -2.308 53.803 56.100 0.017 0.000 0.861 71 R CB 0.805 31.115 30.300 0.017 0.000 1.104 71 R HN 0.497 nan 8.270 nan 0.000 0.451 72 P HA -0.185 nan 4.420 nan 0.000 0.225 72 P C -0.044 177.259 177.300 0.005 0.000 1.141 72 P CA 1.211 64.315 63.100 0.007 0.000 0.774 72 P CB 0.172 31.876 31.700 0.007 0.000 0.760 73 D N -2.413 117.990 120.400 0.005 0.000 2.340 73 D HA 0.205 4.845 4.640 0.000 0.000 0.220 73 D C 1.518 177.818 176.300 0.001 0.000 1.039 73 D CA 0.519 54.521 54.000 0.003 0.000 0.866 73 D CB -0.347 40.455 40.800 0.004 0.000 0.913 73 D HN 0.226 nan 8.370 nan 0.000 0.523 74 G N 0.098 108.899 108.800 0.001 0.000 2.284 74 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 74 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 74 G C 0.570 175.468 174.900 -0.003 0.000 1.009 74 G CA 0.130 45.229 45.100 -0.001 0.000 0.625 74 G HN 0.790 nan 8.290 nan 0.000 0.501 75 S N 0.318 116.016 115.700 -0.003 0.000 2.669 75 S HA 0.907 5.377 4.470 0.000 0.000 0.270 75 S C 0.151 174.747 174.600 -0.005 0.000 1.225 75 S CA 0.836 59.032 58.200 -0.007 0.000 0.991 75 S CB 2.140 65.334 63.200 -0.010 0.000 0.987 75 S HN 2.119 nan 8.310 nan 0.000 0.552 76 A N 0.449 123.261 122.820 -0.013 0.000 2.566 76 A HA 0.818 5.138 4.320 0.000 0.000 0.292 76 A C -1.200 176.364 177.584 -0.034 0.000 1.112 76 A CA -0.845 51.185 52.037 -0.011 0.000 0.707 76 A CB 1.237 20.233 19.000 -0.007 0.000 1.302 76 A HN 1.177 nan 8.150 nan 0.000 0.409 77 I N 0.627 121.177 120.570 -0.032 0.000 2.548 77 I HA 0.564 4.734 4.170 0.000 0.000 0.287 77 I C -0.679 175.379 176.117 -0.098 0.000 1.103 77 I CA -0.454 60.777 61.300 -0.114 0.000 1.049 77 I CB 1.265 39.175 38.000 -0.151 0.000 1.232 77 I HN 0.817 nan 8.210 nan 0.000 0.429 78 R N 6.528 126.935 120.500 -0.156 0.000 2.562 78 R HA 0.598 4.938 4.340 0.000 0.000 0.298 78 R C -1.764 174.433 176.300 -0.171 0.000 0.961 78 R CA -0.336 55.738 56.100 -0.044 0.000 0.881 78 R CB 1.318 31.613 30.300 -0.008 0.000 1.159 78 R HN 0.440 nan 8.270 nan 0.000 0.450 79 F N 1.204 121.163 119.950 0.015 0.000 2.461 79 F HA 0.241 4.768 4.527 0.000 0.000 0.332 79 F C 1.277 177.087 175.800 0.017 0.000 1.073 79 F CA -0.578 57.432 58.000 0.017 0.000 1.017 79 F CB 1.038 40.050 39.000 0.020 0.000 1.301 79 F HN 0.606 nan 8.300 nan 0.000 0.492 80 D N -0.683 119.853 120.400 0.227 0.000 2.277 80 D HA 0.025 4.665 4.640 0.000 0.000 0.208 80 D C -0.658 175.713 176.300 0.118 0.000 0.962 80 D CA 1.245 55.322 54.000 0.129 0.000 0.865 80 D CB -0.005 40.855 40.800 0.101 0.000 0.939 80 D HN 0.555 nan 8.370 nan 0.000 0.510 81 D N -2.147 118.338 120.400 0.142 0.000 2.710 81 D HA 0.136 4.777 4.640 0.000 0.000 0.276 81 D C -1.322 175.007 176.300 0.048 0.000 1.267 81 D CA -0.862 53.188 54.000 0.084 0.000 0.772 81 D CB -0.047 40.790 40.800 0.060 0.000 1.299 81 D HN -0.289 nan 8.370 nan 0.000 0.421 82 N N -0.532 118.184 118.700 0.027 0.000 2.420 82 N HA 0.679 5.419 4.740 0.000 0.000 0.249 82 N C -0.762 174.729 175.510 -0.032 0.000 1.033 82 N CA -0.305 52.740 53.050 -0.008 0.000 0.944 82 N CB 1.619 40.117 38.487 0.018 0.000 1.113 82 N HN 0.676 nan 8.380 nan 0.000 0.502 83 A N 1.125 123.896 122.820 -0.081 0.000 2.483 83 A HA 0.995 5.315 4.320 0.000 0.000 0.286 83 A C -1.043 176.477 177.584 -0.108 0.000 1.207 83 A CA -0.515 51.471 52.037 -0.085 0.000 0.764 83 A CB 1.407 20.357 19.000 -0.083 0.000 1.341 83 A HN 0.677 nan 8.150 nan 0.000 0.428 84 A N -1.328 121.430 122.820 -0.103 0.000 2.536 84 A HA 0.702 5.022 4.320 0.000 0.000 0.293 84 A C -1.651 175.868 177.584 -0.107 0.000 1.119 84 A CA -0.277 51.691 52.037 -0.115 0.000 0.654 84 A CB 0.474 19.406 19.000 -0.113 0.000 1.291 84 A HN 1.557 nan 8.150 nan 0.000 0.439 85 V N 0.528 120.367 119.914 -0.124 0.000 2.769 85 V HA 0.488 4.608 4.120 0.000 0.000 0.312 85 V C -0.827 175.198 176.094 -0.116 0.000 1.061 85 V CA -0.434 61.802 62.300 -0.106 0.000 0.931 85 V CB 1.649 33.408 31.823 -0.108 0.000 1.010 85 V HN 0.656 nan 8.190 nan 0.000 0.433 86 I N 5.369 125.886 120.570 -0.089 0.000 2.441 86 I HA 0.322 4.492 4.170 0.000 0.000 0.287 86 I C -0.048 176.021 176.117 -0.079 0.000 1.049 86 I CA 0.383 61.633 61.300 -0.083 0.000 1.381 86 I CB 0.537 38.498 38.000 -0.066 0.000 1.409 86 I HN 0.270 nan 8.210 nan 0.000 0.523 87 I N 4.958 125.478 120.570 -0.082 0.000 2.910 87 I HA 0.442 4.612 4.170 0.000 0.000 0.310 87 I C -0.090 176.004 176.117 -0.037 0.000 1.043 87 I CA -0.884 60.375 61.300 -0.068 0.000 1.053 87 I CB 1.387 39.330 38.000 -0.095 0.000 1.242 87 I HN 0.648 nan 8.210 nan 0.000 0.452 88 N N 1.765 120.454 118.700 -0.017 0.000 2.482 88 N HA 0.156 4.896 4.740 0.000 0.000 0.279 88 N C -0.029 175.484 175.510 0.004 0.000 1.182 88 N CA -0.426 52.620 53.050 -0.006 0.000 0.969 88 N CB 0.673 39.160 38.487 0.001 0.000 1.201 88 N HN 0.375 nan 8.380 nan 0.000 0.523 89 N N -0.346 118.357 118.700 0.005 0.000 2.586 89 N HA -0.145 4.595 4.740 0.000 0.000 0.191 89 N C -0.104 175.419 175.510 0.021 0.000 1.085 89 N CA 1.048 54.105 53.050 0.011 0.000 0.921 89 N CB -0.090 38.401 38.487 0.007 0.000 0.954 89 N HN 0.595 nan 8.380 nan 0.000 0.448 90 Q N 0.517 120.332 119.800 0.025 0.000 2.354 90 Q HA 0.203 4.543 4.340 0.000 0.000 0.372 90 Q C -0.639 175.393 176.000 0.055 0.000 0.923 90 Q CA -0.453 55.371 55.803 0.035 0.000 1.123 90 Q CB 0.554 29.308 28.738 0.026 0.000 1.298 90 Q HN 0.102 nan 8.270 nan 0.000 0.419 91 L N 1.685 122.950 121.223 0.070 0.000 4.046 91 L HA -0.278 4.062 4.340 0.000 0.000 0.501 91 L C -0.409 176.530 176.870 0.115 0.000 1.119 91 L CA 1.721 56.632 54.840 0.118 0.000 0.674 91 L CB -1.900 40.301 42.059 0.236 0.000 1.299 91 L HN 0.553 nan 8.230 nan 0.000 0.764 92 E N 1.678 121.909 120.200 0.052 0.000 2.331 92 E HA 0.466 4.816 4.350 0.000 0.000 0.275 92 E C -2.296 174.307 176.600 0.005 0.000 0.895 92 E CA -1.816 54.610 56.400 0.044 0.000 0.753 92 E CB 2.713 32.435 29.700 0.037 0.000 1.216 92 E HN 0.101 nan 8.360 nan 0.000 0.434 93 P HA 0.082 nan 4.420 nan 0.000 0.271 93 P C -0.111 177.185 177.300 -0.007 0.000 1.216 93 P CA -0.011 63.078 63.100 -0.018 0.000 0.776 93 P CB 1.411 33.105 31.700 -0.010 0.000 0.881 94 R N 1.756 122.248 120.500 -0.014 0.000 2.112 94 R HA 0.093 4.433 4.340 0.000 0.000 0.216 94 R C 1.557 177.859 176.300 0.003 0.000 1.080 94 R CA 0.550 56.646 56.100 -0.007 0.000 0.996 94 R CB -0.480 29.812 30.300 -0.014 0.000 0.902 94 R HN 0.616 nan 8.270 nan 0.000 0.449 95 G N 0.223 109.027 108.800 0.006 0.000 2.794 95 G HA2 -0.041 3.919 3.960 0.000 0.000 0.249 95 G HA3 -0.041 3.919 3.960 0.000 0.000 0.249 95 G C 0.312 175.231 174.900 0.031 0.000 1.236 95 G CA 0.366 45.483 45.100 0.028 0.000 0.880 95 G HN 0.340 nan 8.290 nan 0.000 0.586 96 T N -2.887 111.693 114.554 0.043 0.000 3.487 96 T HA 0.581 4.931 4.350 0.000 0.000 0.287 96 T C 0.221 174.937 174.700 0.027 0.000 1.004 96 T CA -0.538 61.579 62.100 0.029 0.000 0.977 96 T CB 0.088 68.970 68.868 0.023 0.000 1.180 96 T HN 0.558 nan 8.240 nan 0.000 0.490 97 R N -0.193 120.332 120.500 0.042 0.000 3.176 97 R HA 0.467 4.807 4.340 0.000 0.000 0.284 97 R C -2.554 173.795 176.300 0.082 0.000 0.985 97 R CA -0.460 55.646 56.100 0.011 0.000 0.853 97 R CB 1.596 31.877 30.300 -0.031 0.000 1.309 97 R HN 0.243 nan 8.270 nan 0.000 0.528 98 V N 3.544 123.479 119.914 0.036 0.000 2.655 98 V HA 0.565 4.685 4.120 0.000 0.000 0.301 98 V C -1.242 174.933 176.094 0.134 0.000 1.082 98 V CA -0.624 61.767 62.300 0.152 0.000 0.899 98 V CB 1.552 33.417 31.823 0.071 0.000 1.014 98 V HN 0.592 nan 8.190 nan 0.000 0.429 99 F N 5.748 125.690 119.950 -0.014 0.000 2.411 99 F HA 0.773 5.300 4.527 0.000 0.000 0.350 99 F C 1.044 176.843 175.800 -0.003 0.000 1.114 99 F CA 0.447 58.444 58.000 -0.005 0.000 1.135 99 F CB 1.589 40.586 39.000 -0.005 0.000 1.120 99 F HN 0.959 nan 8.300 nan 0.000 0.495 100 G N 3.279 112.178 108.800 0.165 0.000 2.692 100 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 100 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 100 G C -3.206 171.752 174.900 0.097 0.000 1.243 100 G CA -1.632 43.542 45.100 0.124 0.000 0.782 100 G HN 0.425 nan 8.290 nan 0.000 0.625 101 P HA 0.530 nan 4.420 nan 0.000 0.272 101 P C 0.126 177.502 177.300 0.126 0.000 1.254 101 P CA 0.336 63.536 63.100 0.167 0.000 0.795 101 P CB 0.924 32.786 31.700 0.269 0.000 1.022 102 V N -4.794 115.205 119.914 0.143 0.000 3.077 102 V HA 0.776 4.896 4.120 0.000 0.000 0.299 102 V C -0.797 175.386 176.094 0.148 0.000 1.276 102 V CA -1.513 60.803 62.300 0.027 0.000 0.993 102 V CB 1.190 33.010 31.823 -0.005 0.000 1.076 102 V HN 0.660 nan 8.190 nan 0.000 0.434 103 A N 3.452 126.345 122.820 0.123 0.000 2.511 103 A HA 0.425 4.745 4.320 0.000 0.000 0.242 103 A C 1.238 178.899 177.584 0.128 0.000 1.069 103 A CA 0.206 52.364 52.037 0.201 0.000 0.763 103 A CB -0.010 19.095 19.000 0.176 0.000 1.001 103 A HN 1.017 nan 8.150 nan 0.000 0.498 104 R N 1.534 122.105 120.500 0.118 0.000 2.293 104 R HA -0.130 4.210 4.340 0.000 0.000 0.219 104 R C 0.470 176.816 176.300 0.077 0.000 1.091 104 R CA 1.419 57.569 56.100 0.084 0.000 1.004 104 R CB -0.116 30.223 30.300 0.065 0.000 0.865 104 R HN 0.797 nan 8.270 nan 0.000 0.469 105 E N 0.938 121.190 120.200 0.087 0.000 2.510 105 E HA -0.086 4.264 4.350 0.000 0.000 0.202 105 E C 1.455 178.113 176.600 0.097 0.000 1.072 105 E CA 0.580 57.028 56.400 0.079 0.000 0.883 105 E CB -0.059 29.690 29.700 0.083 0.000 0.818 105 E HN 0.358 nan 8.360 nan 0.000 0.548 106 L N -0.442 120.855 121.223 0.123 0.000 2.084 106 L HA 0.003 4.343 4.340 0.000 0.000 0.202 106 L C 2.541 179.479 176.870 0.113 0.000 1.074 106 L CA 0.729 55.694 54.840 0.208 0.000 0.757 106 L CB -0.325 41.866 42.059 0.220 0.000 0.918 106 L HN 0.047 nan 8.230 nan 0.000 0.444 107 R N 0.600 121.144 120.500 0.074 0.000 2.094 107 R HA -0.208 4.132 4.340 0.000 0.000 0.239 107 R C 2.171 178.458 176.300 -0.021 0.000 1.137 107 R CA 2.049 58.165 56.100 0.027 0.000 0.943 107 R CB -0.212 30.106 30.300 0.030 0.000 0.850 107 R HN 0.350 nan 8.270 nan 0.000 0.433 108 E N 0.914 121.109 120.200 -0.009 0.000 2.097 108 E HA -0.209 4.141 4.350 0.000 0.000 0.196 108 E C 1.855 178.412 176.600 -0.072 0.000 1.000 108 E CA 1.110 57.494 56.400 -0.027 0.000 0.804 108 E CB -0.308 29.389 29.700 -0.004 0.000 0.740 108 E HN 0.289 nan 8.360 nan 0.000 0.454 109 K N -0.341 120.006 120.400 -0.089 0.000 2.211 109 K HA -0.029 4.291 4.320 0.000 0.000 0.203 109 K C 1.181 177.526 176.600 -0.425 0.000 1.050 109 K CA 0.984 57.154 56.287 -0.195 0.000 0.945 109 K CB 0.055 32.487 32.500 -0.113 0.000 0.732 109 K HN 0.386 nan 8.250 nan 0.000 0.451 110 G N 0.780 109.349 108.800 -0.385 0.000 2.151 110 G HA2 -0.166 3.794 3.960 0.000 0.000 0.156 110 G HA3 -0.166 3.794 3.960 0.000 0.000 0.156 110 G C -0.203 174.423 174.900 -0.457 0.000 1.017 110 G CA -0.553 44.304 45.100 -0.404 0.000 0.686 110 G HN 0.136 nan 8.290 nan 0.000 0.503 111 F N 1.216 121.168 119.950 0.004 0.000 2.848 111 F HA 0.464 4.991 4.527 0.000 0.000 0.321 111 F C 2.072 177.874 175.800 0.004 0.000 1.281 111 F CA -1.100 56.901 58.000 0.002 0.000 1.209 111 F CB 0.162 39.162 39.000 0.000 0.000 1.152 111 F HN 0.023 nan 8.300 nan 0.000 0.521 112 M N -0.019 119.646 119.600 0.109 0.000 2.113 112 M HA -0.301 4.179 4.480 0.000 0.000 0.255 112 M C 2.171 178.520 176.300 0.081 0.000 1.073 112 M CA 1.838 57.182 55.300 0.073 0.000 1.091 112 M CB -1.039 31.582 32.600 0.036 0.000 1.309 112 M HN 0.303 nan 8.290 nan 0.000 0.407 113 K N 0.287 120.738 120.400 0.086 0.000 2.097 113 K HA -0.220 4.100 4.320 0.000 0.000 0.214 113 K C 1.840 178.475 176.600 0.058 0.000 1.052 113 K CA 2.066 58.393 56.287 0.067 0.000 0.932 113 K CB -0.782 31.761 32.500 0.072 0.000 0.716 113 K HN 0.479 nan 8.250 nan 0.000 0.455 114 I N 0.412 121.027 120.570 0.074 0.000 2.333 114 I HA -0.162 4.008 4.170 0.000 0.000 0.246 114 I C 2.355 178.502 176.117 0.050 0.000 1.106 114 I CA 0.590 61.919 61.300 0.047 0.000 1.411 114 I CB -0.670 37.345 38.000 0.025 0.000 1.082 114 I HN -0.146 nan 8.210 nan 0.000 0.420 115 V N 2.063 122.020 119.914 0.072 0.000 2.317 115 V HA -0.310 3.810 4.120 0.000 0.000 0.251 115 V C 2.876 178.995 176.094 0.042 0.000 1.065 115 V CA 2.567 64.904 62.300 0.061 0.000 1.049 115 V CB -1.039 30.825 31.823 0.068 0.000 0.651 115 V HN 0.660 nan 8.190 nan 0.000 0.450 116 S N -0.413 115.309 115.700 0.037 0.000 2.357 116 S HA -0.073 4.397 4.470 0.000 0.000 0.221 116 S C 2.005 176.613 174.600 0.015 0.000 1.031 116 S CA 0.908 59.122 58.200 0.024 0.000 0.982 116 S CB -0.456 62.757 63.200 0.022 0.000 0.853 116 S HN 0.342 nan 8.310 nan 0.000 0.458 117 L N 2.189 123.422 121.223 0.016 0.000 2.046 117 L HA 0.163 4.503 4.340 0.000 0.000 0.208 117 L C 1.780 178.649 176.870 -0.003 0.000 1.077 117 L CA 1.137 55.979 54.840 0.003 0.000 0.747 117 L CB -2.170 39.894 42.059 0.009 0.000 0.896 117 L HN 0.472 nan 8.230 nan 0.000 0.432 118 A N 1.426 124.254 122.820 0.013 0.000 2.598 118 A HA 0.010 4.330 4.320 0.000 0.000 0.239 118 A C -0.877 176.711 177.584 0.007 0.000 1.032 118 A CA -0.440 51.607 52.037 0.017 0.000 0.760 118 A CB -0.422 18.598 19.000 0.034 0.000 0.946 118 A HN 0.234 nan 8.150 nan 0.000 0.512 119 P HA -0.025 nan 4.420 nan 0.000 0.229 119 P C 0.141 177.449 177.300 0.013 0.000 1.160 119 P CA 1.081 64.175 63.100 -0.010 0.000 0.777 119 P CB 0.317 32.001 31.700 -0.027 0.000 0.814 120 E N -0.871 119.350 120.200 0.034 0.000 2.537 120 E HA 0.303 4.653 4.350 0.000 0.000 0.301 120 E C -1.945 174.697 176.600 0.070 0.000 0.990 120 E CA -0.536 55.892 56.400 0.046 0.000 0.828 120 E CB 2.008 31.739 29.700 0.051 0.000 1.243 120 E HN -0.359 nan 8.360 nan 0.000 0.414 121 V N 5.962 125.915 119.914 0.065 0.000 2.304 121 V HA 0.403 4.523 4.120 0.000 0.000 0.278 121 V C 0.117 176.260 176.094 0.083 0.000 1.018 121 V CA -0.433 61.917 62.300 0.083 0.000 0.814 121 V CB 0.656 32.519 31.823 0.066 0.000 1.021 121 V HN 0.574 nan 8.190 nan 0.000 0.440 122 L N 0.000 121.292 121.223 0.115 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.887 54.840 0.079 0.000 0.813 122 L CB 0.000 42.085 42.059 0.044 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502