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 2j28_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.200 176.117 0.138 0.000 1.063 2 I CA 0.000 61.380 61.300 0.133 0.000 1.566 2 I CB 0.000 38.045 38.000 0.075 0.000 1.214 3 Q N 1.759 121.666 119.800 0.178 0.000 3.229 3 Q HA -0.137 4.204 4.340 0.001 0.000 0.025 3 Q C -0.444 175.601 176.000 0.074 0.000 1.712 3 Q CA 1.270 57.154 55.803 0.134 0.000 0.235 3 Q CB 0.400 29.243 28.738 0.176 0.000 0.860 3 Q HN 0.762 nan 8.270 nan 0.000 0.322 4 E N 1.815 122.047 120.200 0.052 0.000 2.410 4 E HA -0.013 4.337 4.350 0.001 0.000 0.255 4 E C 0.415 177.036 176.600 0.035 0.000 1.194 4 E CA -0.008 56.413 56.400 0.034 0.000 0.955 4 E CB 0.365 30.079 29.700 0.023 0.000 0.988 4 E HN 0.532 nan 8.360 nan 0.000 0.461 5 Q N -1.062 118.753 119.800 0.025 0.000 1.446 5 Q HA -0.247 4.093 4.340 0.001 0.000 0.323 5 Q C -0.208 175.806 176.000 0.023 0.000 0.917 5 Q CA 1.541 57.357 55.803 0.021 0.000 0.829 5 Q CB -2.258 26.494 28.738 0.023 0.000 3.620 5 Q HN 0.932 nan 8.270 nan 0.000 0.570 6 T N -0.453 114.115 114.554 0.024 0.000 0.541 6 T HA -0.100 4.250 4.350 0.001 0.000 0.774 6 T C -0.197 174.512 174.700 0.015 0.000 0.992 6 T CA 0.977 63.090 62.100 0.023 0.000 4.077 6 T CB -0.430 68.456 68.868 0.031 0.000 2.303 6 T HN 0.523 nan 8.240 nan 0.000 0.398 7 M N 1.682 121.288 119.600 0.011 0.000 2.213 7 M HA 0.528 5.009 4.480 0.001 0.000 0.286 7 M C -0.962 175.339 176.300 0.002 0.000 1.008 7 M CA -0.584 54.719 55.300 0.006 0.000 0.937 7 M CB 1.558 34.160 32.600 0.005 0.000 1.600 7 M HN 0.592 nan 8.290 nan 0.000 0.450 8 L N 1.897 123.119 121.223 -0.002 0.000 2.391 8 L HA 0.649 4.990 4.340 0.001 0.000 0.266 8 L C 0.798 177.662 176.870 -0.011 0.000 1.035 8 L CA -0.468 54.367 54.840 -0.010 0.000 0.877 8 L CB 0.517 42.566 42.059 -0.015 0.000 1.504 8 L HN 0.570 nan 8.230 nan 0.000 0.503 9 N N -0.943 117.747 118.700 -0.017 0.000 2.929 9 N HA 0.733 5.474 4.740 0.001 0.000 0.301 9 N C -1.385 174.122 175.510 -0.005 0.000 1.344 9 N CA 0.037 53.081 53.050 -0.010 0.000 0.726 9 N CB 1.012 39.492 38.487 -0.013 0.000 1.192 9 N HN 0.347 nan 8.380 nan 0.000 0.444 10 V N -2.569 117.351 119.914 0.010 0.000 2.781 10 V HA 0.605 4.726 4.120 0.001 0.000 0.289 10 V C -0.795 175.344 176.094 0.075 0.000 1.275 10 V CA -1.130 61.185 62.300 0.026 0.000 0.936 10 V CB 0.765 32.614 31.823 0.044 0.000 1.074 10 V HN 0.623 nan 8.190 nan 0.000 0.444 11 A N 3.092 125.935 122.820 0.038 0.000 2.708 11 A HA 0.708 5.028 4.320 0.001 0.000 0.293 11 A C 0.435 178.024 177.584 0.009 0.000 1.303 11 A CA 0.640 52.727 52.037 0.084 0.000 0.949 11 A CB -0.523 18.471 19.000 -0.009 0.000 1.121 11 A HN 1.143 nan 8.150 nan 0.000 0.542 12 D N -1.307 119.088 120.400 -0.008 0.000 4.224 12 D HA 0.290 4.930 4.640 0.001 0.000 0.305 12 D C -0.406 175.828 176.300 -0.109 0.000 1.612 12 D CA 0.323 54.193 54.000 -0.216 0.000 0.977 12 D CB -0.170 40.539 40.800 -0.152 0.000 1.419 12 D HN 0.286 nan 8.370 nan 0.000 0.661 13 N N -1.295 117.358 118.700 -0.079 0.000 3.575 13 N HA 0.395 5.136 4.740 0.001 0.000 0.343 13 N C -1.428 174.087 175.510 0.008 0.000 1.574 13 N CA 0.061 53.123 53.050 0.022 0.000 0.832 13 N CB 0.637 39.151 38.487 0.045 0.000 2.151 13 N HN 0.675 nan 8.380 nan 0.000 0.552 14 S N -1.179 114.537 115.700 0.026 0.000 3.530 14 S HA 0.269 4.739 4.470 0.001 0.000 0.618 14 S C 0.311 174.920 174.600 0.016 0.000 0.591 14 S CA 1.402 59.611 58.200 0.015 0.000 1.420 14 S CB -2.045 61.154 63.200 -0.002 0.000 0.954 14 S HN 2.344 nan 8.310 nan 0.000 0.956 15 G N 3.037 111.850 108.800 0.021 0.000 2.694 15 G HA2 0.285 4.245 3.960 0.001 0.000 0.247 15 G HA3 0.285 4.245 3.960 0.001 0.000 0.247 15 G C 0.444 175.357 174.900 0.023 0.000 0.989 15 G CA 0.557 45.667 45.100 0.017 0.000 1.252 15 G HN 1.974 nan 8.290 nan 0.000 0.483 16 A N 3.214 126.052 122.820 0.030 0.000 3.591 16 A HA 0.911 5.232 4.320 0.001 0.000 0.163 16 A C 1.593 179.189 177.584 0.020 0.000 1.876 16 A CA 1.088 53.146 52.037 0.036 0.000 1.380 16 A CB -0.081 18.953 19.000 0.056 0.000 1.777 16 A HN 1.680 nan 8.150 nan 0.000 0.720 17 R N -1.703 118.808 120.500 0.018 0.000 3.211 17 R HA -0.170 4.170 4.340 0.001 0.000 0.678 17 R C -0.347 175.955 176.300 0.004 0.000 0.241 17 R CA 0.892 56.996 56.100 0.006 0.000 2.078 17 R CB -0.780 29.520 30.300 -0.001 0.000 0.744 17 R HN 0.685 nan 8.270 nan 0.000 0.662 18 R N 0.904 121.404 120.500 -0.000 0.000 2.505 18 R HA 0.007 4.347 4.340 0.001 0.000 0.274 18 R C 0.017 176.317 176.300 -0.000 0.000 0.955 18 R CA 0.898 56.998 56.100 -0.001 0.000 1.109 18 R CB -0.425 29.874 30.300 -0.001 0.000 0.890 18 R HN 0.494 nan 8.270 nan 0.000 0.415 19 V N 0.282 120.195 119.914 -0.001 0.000 2.624 19 V HA 0.313 4.433 4.120 0.001 0.000 0.294 19 V C -0.048 176.046 176.094 -0.001 0.000 1.077 19 V CA -0.979 61.320 62.300 -0.001 0.000 0.905 19 V CB 1.691 33.512 31.823 -0.004 0.000 1.025 19 V HN 0.729 nan 8.190 nan 0.000 0.440 20 M N 4.565 124.166 119.600 0.002 0.000 2.233 20 M HA 0.507 4.987 4.480 0.001 0.000 0.350 20 M C 0.292 176.595 176.300 0.005 0.000 1.176 20 M CA 0.056 55.359 55.300 0.005 0.000 1.150 20 M CB 0.877 33.481 32.600 0.006 0.000 1.530 20 M HN 1.072 nan 8.290 nan 0.000 0.459 21 C N 6.205 125.510 119.300 0.009 0.000 2.539 21 C HA 0.478 4.938 4.460 0.001 0.000 0.392 21 C C 1.159 176.156 174.990 0.013 0.000 1.269 21 C CA -0.357 58.668 59.018 0.012 0.000 2.250 21 C CB -0.650 27.102 27.740 0.020 0.000 2.584 21 C HN 1.007 nan 8.230 nan 0.000 0.589 22 I N 0.008 120.584 120.570 0.010 0.000 4.779 22 I HA 0.528 4.699 4.170 0.001 0.000 0.339 22 I C -0.381 175.740 176.117 0.006 0.000 1.293 22 I CA -0.116 61.189 61.300 0.008 0.000 1.324 22 I CB -0.149 37.854 38.000 0.005 0.000 1.424 22 I HN 0.460 nan 8.210 nan 0.000 0.489 23 K N 1.505 121.909 120.400 0.007 0.000 2.575 23 K HA 0.503 4.823 4.320 0.001 0.000 0.255 23 K C -1.551 175.053 176.600 0.007 0.000 0.953 23 K CA -0.309 55.979 56.287 0.002 0.000 0.840 23 K CB 2.396 34.894 32.500 -0.003 0.000 1.303 23 K HN -0.010 nan 8.250 nan 0.000 0.438 24 V N 5.916 125.833 119.914 0.004 0.000 2.368 24 V HA 0.372 4.492 4.120 0.001 0.000 0.266 24 V C 0.072 176.168 176.094 0.003 0.000 1.045 24 V CA -0.710 61.596 62.300 0.011 0.000 0.899 24 V CB 0.334 32.163 31.823 0.010 0.000 1.006 24 V HN 0.572 nan 8.190 nan 0.000 0.470 25 L N 4.318 125.548 121.223 0.012 0.000 2.371 25 L HA 0.775 5.115 4.340 0.001 0.000 0.272 25 L C 0.945 177.822 176.870 0.012 0.000 1.124 25 L CA 0.116 54.961 54.840 0.009 0.000 0.816 25 L CB 0.960 43.029 42.059 0.017 0.000 1.129 25 L HN 0.869 nan 8.230 nan 0.000 0.448 26 G N 1.271 110.073 108.800 0.003 0.000 2.511 26 G HA2 0.411 4.371 3.960 0.001 0.000 0.230 26 G HA3 0.411 4.371 3.960 0.001 0.000 0.230 26 G C 0.050 174.947 174.900 -0.004 0.000 1.264 26 G CA -0.305 44.798 45.100 0.005 0.000 0.866 26 G HN 1.186 nan 8.290 nan 0.000 0.523 27 G N -0.265 108.528 108.800 -0.012 0.000 2.781 27 G HA2 0.285 4.245 3.960 0.001 0.000 0.683 27 G HA3 0.285 4.245 3.960 0.001 0.000 0.683 27 G C 0.506 175.384 174.900 -0.036 0.000 1.390 27 G CA 0.075 45.164 45.100 -0.018 0.000 0.850 27 G HN 1.663 nan 8.290 nan 0.000 0.557 28 S N 0.665 116.336 115.700 -0.049 0.000 2.572 28 S HA 0.210 4.680 4.470 0.001 0.000 0.262 28 S C 1.062 175.625 174.600 -0.062 0.000 1.375 28 S CA 0.625 58.757 58.200 -0.113 0.000 0.996 28 S CB 0.008 63.147 63.200 -0.103 0.000 0.892 28 S HN 1.091 nan 8.310 nan 0.000 0.562 29 H N -0.162 118.883 119.070 -0.041 0.000 2.449 29 H HA -0.145 4.411 4.556 0.000 0.000 0.324 29 H C 0.398 175.670 175.328 -0.094 0.000 1.010 29 H CA 0.622 56.633 56.048 -0.062 0.000 1.124 29 H CB -1.039 28.689 29.762 -0.056 0.000 1.471 29 H HN 0.281 nan 8.280 nan 0.000 0.394 30 R N 1.072 121.562 120.500 -0.016 0.000 2.570 30 R HA 0.028 4.368 4.340 0.001 0.000 0.277 30 R C 1.511 177.725 176.300 -0.143 0.000 1.039 30 R CA -0.032 56.030 56.100 -0.064 0.000 1.065 30 R CB 0.632 30.906 30.300 -0.044 0.000 0.964 30 R HN 0.349 nan 8.270 nan 0.000 0.428 31 R N 2.411 122.711 120.500 -0.333 0.000 2.062 31 R HA 0.080 4.420 4.340 0.001 0.000 0.218 31 R C 0.190 176.103 176.300 -0.645 0.000 1.161 31 R CA 1.338 57.029 56.100 -0.682 0.000 0.994 31 R CB -0.046 29.470 30.300 -1.307 0.000 0.888 31 R HN 0.490 nan 8.270 nan 0.000 0.442 32 Y N -1.264 119.056 120.300 0.032 0.000 2.665 32 Y HA 0.738 5.288 4.550 0.000 0.000 0.336 32 Y C -0.400 175.517 175.900 0.028 0.000 1.085 32 Y CA -1.759 56.358 58.100 0.028 0.000 1.096 32 Y CB 1.025 39.501 38.460 0.026 0.000 1.301 32 Y HN 0.001 nan 8.280 nan 0.000 0.493 33 A N 0.101 123.044 122.820 0.205 0.000 2.374 33 A HA 0.875 5.195 4.320 0.001 0.000 0.317 33 A C -0.136 177.518 177.584 0.116 0.000 1.094 33 A CA -0.158 51.954 52.037 0.124 0.000 0.765 33 A CB 0.931 19.981 19.000 0.083 0.000 1.268 33 A HN 1.059 nan 8.150 nan 0.000 0.438 34 G N -0.671 108.188 108.800 0.097 0.000 2.820 34 G HA2 0.617 4.577 3.960 0.001 0.000 0.291 34 G HA3 0.617 4.577 3.960 0.001 0.000 0.291 34 G C -0.106 174.834 174.900 0.068 0.000 1.323 34 G CA -0.057 45.093 45.100 0.082 0.000 1.055 34 G HN 1.713 nan 8.290 nan 0.000 0.520 35 V N -1.189 118.763 119.914 0.064 0.000 2.485 35 V HA 0.546 4.666 4.120 0.001 0.000 0.287 35 V C 1.301 177.447 176.094 0.085 0.000 1.022 35 V CA 0.642 62.972 62.300 0.050 0.000 1.067 35 V CB 0.082 31.942 31.823 0.062 0.000 0.967 35 V HN 2.222 nan 8.190 nan 0.000 0.479 36 G N 2.705 111.561 108.800 0.094 0.000 2.278 36 G HA2 -0.187 3.774 3.960 0.001 0.000 0.210 36 G HA3 -0.187 3.774 3.960 0.001 0.000 0.210 36 G C -0.032 175.041 174.900 0.287 0.000 1.000 36 G CA 0.063 45.310 45.100 0.245 0.000 0.635 36 G HN 0.754 nan 8.290 nan 0.000 0.495 37 D N 1.740 122.233 120.400 0.154 0.000 2.350 37 D HA 0.404 5.044 4.640 0.001 0.000 0.249 37 D C 0.967 177.337 176.300 0.116 0.000 1.119 37 D CA -0.002 54.079 54.000 0.134 0.000 0.886 37 D CB 0.962 41.815 40.800 0.089 0.000 1.195 37 D HN 0.152 nan 8.370 nan 0.000 0.437 38 I N 2.921 123.572 120.570 0.134 0.000 2.662 38 I HA 0.305 4.475 4.170 0.001 0.000 0.291 38 I C 0.570 176.719 176.117 0.052 0.000 1.046 38 I CA -0.182 61.177 61.300 0.099 0.000 1.361 38 I CB 0.814 38.885 38.000 0.118 0.000 1.429 38 I HN 0.178 nan 8.210 nan 0.000 0.558 39 I N 3.144 123.731 120.570 0.028 0.000 2.918 39 I HA 0.225 4.396 4.170 0.001 0.000 0.301 39 I C -0.306 175.818 176.117 0.011 0.000 1.312 39 I CA -1.058 60.254 61.300 0.019 0.000 1.007 39 I CB 2.076 40.085 38.000 0.016 0.000 1.281 39 I HN 0.382 nan 8.210 nan 0.000 0.440 40 K N 3.091 123.497 120.400 0.010 0.000 2.285 40 K HA 0.560 4.881 4.320 0.001 0.000 0.286 40 K C -0.782 175.820 176.600 0.004 0.000 1.072 40 K CA -0.047 56.243 56.287 0.006 0.000 0.913 40 K CB 0.329 32.832 32.500 0.004 0.000 1.067 40 K HN 0.390 nan 8.250 nan 0.000 0.479 41 I N 1.692 122.262 120.570 0.000 0.000 3.100 41 I HA 0.453 4.623 4.170 0.001 0.000 0.312 41 I C -0.543 175.573 176.117 -0.001 0.000 1.063 41 I CA -0.249 61.050 61.300 -0.001 0.000 1.031 41 I CB 2.384 40.380 38.000 -0.006 0.000 1.243 41 I HN 0.596 nan 8.210 nan 0.000 0.483 42 T N 4.349 118.903 114.554 -0.000 0.000 3.066 42 T HA 0.456 4.806 4.350 0.001 0.000 0.318 42 T C -0.432 174.268 174.700 -0.000 0.000 0.979 42 T CA -0.374 61.726 62.100 0.000 0.000 1.025 42 T CB 0.381 69.250 68.868 0.001 0.000 1.002 42 T HN 0.149 nan 8.240 nan 0.000 0.453 43 I N 2.972 123.542 120.570 -0.000 0.000 2.828 43 I HA 0.040 4.210 4.170 0.001 0.000 0.292 43 I C 1.237 177.354 176.117 0.001 0.000 1.206 43 I CA 0.713 62.013 61.300 0.000 0.000 1.420 43 I CB 0.277 38.278 38.000 0.001 0.000 1.368 43 I HN 0.577 nan 8.210 nan 0.000 0.556 44 K N 4.422 124.823 120.400 0.001 0.000 2.506 44 K HA 0.233 4.553 4.320 0.001 0.000 0.204 44 K C 0.592 177.193 176.600 0.001 0.000 1.045 44 K CA 0.147 56.435 56.287 0.001 0.000 1.074 44 K CB 0.498 32.999 32.500 0.001 0.000 0.842 44 K HN 0.604 nan 8.250 nan 0.000 0.514 45 E N -0.716 119.485 120.200 0.002 0.000 3.902 45 E HA 0.219 4.569 4.350 0.001 0.000 0.247 45 E C -0.345 176.256 176.600 0.003 0.000 1.284 45 E CA 0.630 57.031 56.400 0.002 0.000 1.773 45 E CB 0.313 30.014 29.700 0.001 0.000 1.684 45 E HN 0.094 nan 8.360 nan 0.000 0.762 46 A N 1.235 124.058 122.820 0.005 0.000 4.207 46 A HA -0.211 4.109 4.320 0.001 0.000 0.604 46 A C -0.088 177.501 177.584 0.008 0.000 0.810 46 A CA 1.045 53.087 52.037 0.008 0.000 0.449 46 A CB -1.589 17.414 19.000 0.006 0.000 3.445 46 A HN 0.260 nan 8.150 nan 0.000 0.518 47 I N 0.187 120.764 120.570 0.011 0.000 2.562 47 I HA 0.484 4.654 4.170 0.001 0.000 0.301 47 I C -0.885 175.237 176.117 0.009 0.000 1.003 47 I CA -2.050 59.256 61.300 0.011 0.000 1.127 47 I CB 1.524 39.535 38.000 0.018 0.000 1.304 47 I HN 0.559 nan 8.210 nan 0.000 0.446 48 P HA -0.166 nan 4.420 nan 0.000 0.218 48 P C 0.416 177.720 177.300 0.007 0.000 1.150 48 P CA 1.568 64.671 63.100 0.005 0.000 0.841 48 P CB 0.229 31.931 31.700 0.004 0.000 0.784 49 R N -1.367 119.139 120.500 0.009 0.000 2.893 49 R HA 0.561 4.902 4.340 0.001 0.000 0.223 49 R C 0.123 176.430 176.300 0.011 0.000 1.433 49 R CA -0.043 56.062 56.100 0.010 0.000 1.063 49 R CB 0.267 30.574 30.300 0.011 0.000 1.758 49 R HN 0.112 nan 8.270 nan 0.000 0.524 50 G N 1.461 110.267 108.800 0.010 0.000 2.981 50 G HA2 -0.184 3.777 3.960 0.001 0.000 0.686 50 G HA3 -0.184 3.777 3.960 0.001 0.000 0.686 50 G C -0.652 174.252 174.900 0.005 0.000 1.068 50 G CA -0.687 44.418 45.100 0.009 0.000 0.806 50 G HN 0.261 nan 8.290 nan 0.000 0.568 51 K N 0.865 121.266 120.400 0.002 0.000 2.054 51 K HA 0.416 4.736 4.320 0.001 0.000 0.242 51 K C 0.070 176.670 176.600 -0.000 0.000 1.157 51 K CA 0.177 56.464 56.287 0.000 0.000 1.079 51 K CB 0.108 32.607 32.500 -0.002 0.000 1.331 51 K HN 0.936 nan 8.250 nan 0.000 0.317 52 V N 3.224 123.139 119.914 0.002 0.000 2.863 52 V HA 0.130 4.251 4.120 0.001 0.000 0.259 52 V C -1.301 174.794 176.094 0.003 0.000 1.683 52 V CA -1.039 61.262 62.300 0.001 0.000 0.892 52 V CB 2.046 33.870 31.823 0.001 0.000 1.222 52 V HN 0.683 nan 8.190 nan 0.000 0.469 53 K N 3.660 124.061 120.400 0.002 0.000 2.527 53 K HA 0.603 4.923 4.320 0.001 0.000 0.260 53 K C -0.690 175.911 176.600 0.002 0.000 0.937 53 K CA -1.108 55.180 56.287 0.002 0.000 0.826 53 K CB 2.562 35.064 32.500 0.002 0.000 1.359 53 K HN 0.397 nan 8.250 nan 0.000 0.434 54 K N 0.689 121.090 120.400 0.002 0.000 2.441 54 K HA -0.238 4.082 4.320 0.001 0.000 0.256 54 K C 0.893 177.494 176.600 0.001 0.000 1.051 54 K CA 2.292 58.580 56.287 0.002 0.000 1.154 54 K CB -0.450 32.051 32.500 0.001 0.000 0.768 54 K HN 1.001 nan 8.250 nan 0.000 0.482 55 G N 2.896 111.697 108.800 0.001 0.000 2.258 55 G HA2 -0.236 3.724 3.960 0.001 0.000 0.233 55 G HA3 -0.236 3.724 3.960 0.001 0.000 0.233 55 G C -0.047 174.853 174.900 0.001 0.000 1.006 55 G CA 0.064 45.165 45.100 0.001 0.000 0.620 55 G HN 0.701 nan 8.290 nan 0.000 0.511 56 D N 0.805 121.205 120.400 0.000 0.000 2.455 56 D HA 0.378 5.018 4.640 0.001 0.000 0.241 56 D C 0.255 176.555 176.300 -0.000 0.000 1.138 56 D CA 0.563 54.563 54.000 -0.000 0.000 0.877 56 D CB 1.512 42.312 40.800 -0.000 0.000 1.187 56 D HN 0.154 nan 8.370 nan 0.000 0.451 57 V N 5.420 125.333 119.914 -0.000 0.000 2.357 57 V HA 0.394 4.515 4.120 0.001 0.000 0.284 57 V C 0.527 176.621 176.094 -0.000 0.000 1.018 57 V CA -0.449 61.850 62.300 -0.000 0.000 0.841 57 V CB 1.018 32.841 31.823 -0.000 0.000 0.991 57 V HN 0.333 nan 8.190 nan 0.000 0.437 58 L N 3.437 124.660 121.223 -0.001 0.000 2.161 58 L HA 0.780 5.121 4.340 0.001 0.000 0.248 58 L C -0.517 176.353 176.870 0.000 0.000 1.088 58 L CA -1.379 53.460 54.840 -0.001 0.000 0.987 58 L CB 1.450 43.507 42.059 -0.003 0.000 1.563 58 L HN 0.348 nan 8.230 nan 0.000 0.472 59 K N -0.096 120.305 120.400 0.001 0.000 2.295 59 K HA 0.944 5.264 4.320 0.001 0.000 0.239 59 K C -1.177 175.419 176.600 -0.007 0.000 0.991 59 K CA -0.885 55.404 56.287 0.004 0.000 0.845 59 K CB 2.255 34.765 32.500 0.017 0.000 1.197 59 K HN 0.734 nan 8.250 nan 0.000 0.441 60 A N 0.436 123.249 122.820 -0.012 0.000 2.594 60 A HA 0.463 4.783 4.320 0.001 0.000 0.296 60 A C -0.771 176.776 177.584 -0.062 0.000 1.061 60 A CA -0.872 51.139 52.037 -0.044 0.000 0.689 60 A CB 0.901 19.874 19.000 -0.044 0.000 1.280 60 A HN 0.596 nan 8.150 nan 0.000 0.406 61 V N -0.359 119.469 119.914 -0.143 0.000 3.295 61 V HA 0.823 4.943 4.120 0.001 0.000 0.308 61 V C -0.065 175.939 176.094 -0.149 0.000 1.068 61 V CA -0.452 61.730 62.300 -0.198 0.000 1.062 61 V CB 1.462 32.956 31.823 -0.549 0.000 1.162 61 V HN 1.042 nan 8.190 nan 0.000 0.456 62 V N 2.729 122.571 119.914 -0.119 0.000 2.266 62 V HA 0.268 4.388 4.120 0.001 0.000 0.271 62 V C 0.934 176.958 176.094 -0.117 0.000 1.032 62 V CA -0.200 62.047 62.300 -0.088 0.000 0.806 62 V CB 0.378 32.184 31.823 -0.029 0.000 1.052 62 V HN 0.793 nan 8.190 nan 0.000 0.449 63 V N 3.934 123.750 119.914 -0.164 0.000 2.358 63 V HA -0.009 4.111 4.120 0.001 0.000 0.246 63 V C 1.083 177.028 176.094 -0.247 0.000 1.047 63 V CA 1.674 63.861 62.300 -0.189 0.000 1.035 63 V CB -0.371 31.333 31.823 -0.199 0.000 0.658 63 V HN 0.819 nan 8.190 nan 0.000 0.452 64 R N -1.016 119.306 120.500 -0.297 0.000 2.774 64 R HA 0.683 5.024 4.340 0.001 0.000 0.272 64 R C -0.935 175.250 176.300 -0.192 0.000 1.000 64 R CA -0.115 55.696 56.100 -0.482 0.000 0.906 64 R CB 2.300 32.028 30.300 -0.954 0.000 1.227 64 R HN 0.292 nan 8.270 nan 0.000 0.468 65 T N -2.126 112.416 114.554 -0.021 0.000 2.775 65 T HA 0.264 4.615 4.350 0.001 0.000 0.320 65 T C 0.172 174.967 174.700 0.158 0.000 1.597 65 T CA -1.142 60.996 62.100 0.064 0.000 1.022 65 T CB 1.738 70.631 68.868 0.041 0.000 1.485 65 T HN 0.444 nan 8.240 nan 0.000 0.494 66 K N 0.204 120.659 120.400 0.092 0.000 2.148 66 K HA 0.047 4.367 4.320 0.001 0.000 0.204 66 K C 2.013 178.642 176.600 0.048 0.000 1.050 66 K CA 1.024 57.356 56.287 0.075 0.000 0.942 66 K CB -0.073 32.449 32.500 0.037 0.000 0.724 66 K HN 0.473 nan 8.250 nan 0.000 0.446 67 K N -0.219 120.198 120.400 0.029 0.000 2.097 67 K HA -0.051 4.269 4.320 0.001 0.000 0.206 67 K C 0.512 177.125 176.600 0.021 0.000 1.049 67 K CA 0.794 57.083 56.287 0.003 0.000 0.933 67 K CB -0.063 32.423 32.500 -0.024 0.000 0.717 67 K HN 0.341 nan 8.250 nan 0.000 0.442 68 G N 0.494 109.332 108.800 0.064 0.000 2.777 68 G HA2 -0.173 3.788 3.960 0.001 0.000 0.686 68 G HA3 -0.173 3.788 3.960 0.001 0.000 0.686 68 G C -0.557 174.376 174.900 0.055 0.000 1.177 68 G CA -0.766 44.370 45.100 0.059 0.000 0.775 68 G HN 0.014 nan 8.290 nan 0.000 0.613 69 V N 2.564 122.519 119.914 0.068 0.000 2.743 69 V HA 0.978 5.098 4.120 0.001 0.000 0.301 69 V C 0.657 176.766 176.094 0.024 0.000 1.057 69 V CA 0.577 62.915 62.300 0.064 0.000 1.006 69 V CB 1.650 33.535 31.823 0.104 0.000 1.024 69 V HN 1.596 nan 8.190 nan 0.000 0.473 70 R N 2.937 123.452 120.500 0.025 0.000 2.858 70 R HA 0.660 5.000 4.340 0.001 0.000 0.252 70 R C -0.949 175.361 176.300 0.017 0.000 1.063 70 R CA -0.777 55.330 56.100 0.011 0.000 0.955 70 R CB 1.256 31.557 30.300 0.001 0.000 1.259 70 R HN 0.481 nan 8.270 nan 0.000 0.477 71 R N 1.087 121.595 120.500 0.013 0.000 2.920 71 R HA 0.437 4.777 4.340 0.001 0.000 0.091 71 R C -1.859 174.448 176.300 0.010 0.000 0.526 71 R CA 0.060 56.169 56.100 0.015 0.000 0.328 71 R CB -0.858 29.454 30.300 0.021 0.000 0.289 71 R HN 0.600 nan 8.270 nan 0.000 0.317 72 P HA -0.294 nan 4.420 nan 0.000 0.252 72 P C 0.611 177.914 177.300 0.005 0.000 0.811 72 P CA 2.305 65.409 63.100 0.008 0.000 1.111 72 P CB -0.692 31.012 31.700 0.008 0.000 0.781 73 D N -0.316 120.086 120.400 0.003 0.000 2.149 73 D HA -0.089 4.552 4.640 0.001 0.000 0.198 73 D C 1.511 177.811 176.300 -0.000 0.000 0.990 73 D CA 1.940 55.941 54.000 0.001 0.000 0.839 73 D CB -0.970 39.829 40.800 -0.001 0.000 0.948 73 D HN 0.726 nan 8.370 nan 0.000 0.460 74 G N -0.410 108.389 108.800 -0.000 0.000 2.147 74 G HA2 -0.178 3.783 3.960 0.001 0.000 0.128 74 G HA3 -0.178 3.783 3.960 0.001 0.000 0.128 74 G C -0.113 174.782 174.900 -0.007 0.000 1.026 74 G CA 0.061 45.160 45.100 -0.002 0.000 0.693 74 G HN 0.377 nan 8.290 nan 0.000 0.499 75 S N -0.003 115.692 115.700 -0.009 0.000 2.516 75 S HA 0.416 4.886 4.470 0.001 0.000 0.282 75 S C 0.675 175.262 174.600 -0.022 0.000 1.286 75 S CA 0.081 58.271 58.200 -0.017 0.000 1.066 75 S CB 1.175 64.365 63.200 -0.016 0.000 0.884 75 S HN 0.779 nan 8.310 nan 0.000 0.491 76 V N 6.855 126.749 119.914 -0.034 0.000 2.275 76 V HA 0.356 4.477 4.120 0.001 0.000 0.272 76 V C 0.103 176.149 176.094 -0.080 0.000 1.028 76 V CA -0.528 61.747 62.300 -0.042 0.000 0.810 76 V CB 0.139 31.942 31.823 -0.035 0.000 1.043 76 V HN 0.709 nan 8.190 nan 0.000 0.453 77 I N 5.311 125.819 120.570 -0.104 0.000 2.662 77 I HA 0.672 4.842 4.170 0.001 0.000 0.291 77 I C 0.480 176.457 176.117 -0.234 0.000 1.046 77 I CA -0.333 60.834 61.300 -0.221 0.000 1.361 77 I CB 0.869 38.705 38.000 -0.273 0.000 1.429 77 I HN 0.716 nan 8.210 nan 0.000 0.558 78 R N 3.577 123.851 120.500 -0.378 0.000 2.604 78 R HA 0.534 4.874 4.340 0.001 0.000 0.261 78 R C -2.223 173.868 176.300 -0.348 0.000 1.080 78 R CA -0.658 55.313 56.100 -0.215 0.000 0.917 78 R CB 1.128 31.383 30.300 -0.074 0.000 1.252 78 R HN 0.395 nan 8.270 nan 0.000 0.456 79 F N 0.553 120.502 119.950 -0.002 0.000 2.671 79 F HA 0.432 4.959 4.527 0.001 0.000 0.373 79 F C 0.754 176.551 175.800 -0.005 0.000 1.122 79 F CA -0.701 57.297 58.000 -0.002 0.000 1.082 79 F CB 1.122 40.122 39.000 0.001 0.000 1.399 79 F HN 0.672 nan 8.300 nan 0.000 0.509 80 D N -1.355 119.174 120.400 0.216 0.000 2.620 80 D HA 0.209 4.849 4.640 0.001 0.000 0.260 80 D C 0.060 176.415 176.300 0.091 0.000 1.367 80 D CA 0.040 54.106 54.000 0.110 0.000 0.805 80 D CB 0.229 41.068 40.800 0.064 0.000 1.096 80 D HN 0.604 nan 8.370 nan 0.000 0.488 81 G N 0.492 109.364 108.800 0.120 0.000 2.716 81 G HA2 0.290 4.250 3.960 0.001 0.000 0.333 81 G HA3 0.290 4.250 3.960 0.001 0.000 0.333 81 G C -0.642 174.243 174.900 -0.024 0.000 1.168 81 G CA -0.680 44.441 45.100 0.035 0.000 1.064 81 G HN -0.114 nan 8.290 nan 0.000 0.479 82 N N 1.687 120.378 118.700 -0.016 0.000 2.555 82 N HA 0.449 5.189 4.740 0.001 0.000 0.244 82 N C 0.943 176.421 175.510 -0.054 0.000 1.114 82 N CA -0.051 52.981 53.050 -0.029 0.000 0.963 82 N CB 1.311 39.795 38.487 -0.006 0.000 1.276 82 N HN 0.654 nan 8.380 nan 0.000 0.510 83 A N 0.554 123.314 122.820 -0.101 0.000 2.262 83 A HA 0.410 4.730 4.320 0.001 0.000 0.275 83 A C 0.969 178.507 177.584 -0.077 0.000 1.402 83 A CA 0.020 51.994 52.037 -0.104 0.000 0.817 83 A CB -0.133 18.768 19.000 -0.167 0.000 1.271 83 A HN 0.643 nan 8.150 nan 0.000 0.520 84 C N -5.288 113.960 119.300 -0.087 0.000 3.621 84 C HA 0.422 4.883 4.460 0.001 0.000 0.112 84 C C -1.065 173.858 174.990 -0.111 0.000 3.022 84 C CA 0.859 59.828 59.018 -0.081 0.000 0.930 84 C CB -0.307 27.403 27.740 -0.050 0.000 2.288 84 C HN 1.504 nan 8.230 nan 0.000 0.548 85 V N 2.399 122.260 119.914 -0.089 0.000 3.205 85 V HA -0.095 4.025 4.120 0.001 0.000 0.437 85 V C -0.243 175.790 176.094 -0.101 0.000 0.680 85 V CA 0.453 62.691 62.300 -0.103 0.000 1.948 85 V CB -1.695 30.038 31.823 -0.151 0.000 2.424 85 V HN 0.683 nan 8.190 nan 0.000 0.489 86 L N 3.950 125.133 121.223 -0.066 0.000 2.510 86 L HA 0.153 4.493 4.340 0.001 0.000 0.300 86 L C 0.498 177.336 176.870 -0.053 0.000 1.283 86 L CA 0.720 55.530 54.840 -0.050 0.000 0.834 86 L CB 0.090 42.129 42.059 -0.032 0.000 1.085 86 L HN 0.538 nan 8.230 nan 0.000 0.545 87 L N 2.160 123.364 121.223 -0.031 0.000 2.568 87 L HA 0.208 4.549 4.340 0.001 0.000 0.262 87 L C -0.418 176.451 176.870 -0.001 0.000 0.980 87 L CA -0.783 54.049 54.840 -0.014 0.000 0.882 87 L CB 1.432 43.491 42.059 -0.001 0.000 1.198 87 L HN 0.730 nan 8.230 nan 0.000 0.425 88 N N 2.603 121.302 118.700 -0.001 0.000 2.293 88 N HA -0.108 4.633 4.740 0.001 0.000 0.253 88 N C 0.493 176.009 175.510 0.009 0.000 1.248 88 N CA 0.345 53.396 53.050 0.002 0.000 0.845 88 N CB 0.868 39.355 38.487 0.001 0.000 1.073 88 N HN 0.563 nan 8.380 nan 0.000 0.464 89 N N 2.508 121.213 118.700 0.007 0.000 2.020 89 N HA -0.237 4.504 4.740 0.001 0.000 0.199 89 N C 0.944 176.462 175.510 0.013 0.000 1.059 89 N CA 2.015 55.071 53.050 0.010 0.000 0.877 89 N CB -0.397 38.094 38.487 0.006 0.000 1.078 89 N HN 0.742 nan 8.380 nan 0.000 0.452 90 N N 0.454 119.159 118.700 0.010 0.000 2.550 90 N HA -0.059 4.682 4.740 0.001 0.000 0.186 90 N C 0.037 175.554 175.510 0.012 0.000 1.110 90 N CA 0.243 53.299 53.050 0.010 0.000 0.912 90 N CB -0.075 38.416 38.487 0.006 0.000 0.968 90 N HN 0.177 nan 8.380 nan 0.000 0.448 91 S N -0.028 115.681 115.700 0.015 0.000 2.502 91 S HA 0.349 4.819 4.470 0.001 0.000 0.304 91 S C 0.143 174.761 174.600 0.029 0.000 1.097 91 S CA -0.923 57.288 58.200 0.018 0.000 1.045 91 S CB 2.218 65.427 63.200 0.014 0.000 1.019 91 S HN 0.024 nan 8.310 nan 0.000 0.481 92 E N 1.366 121.593 120.200 0.043 0.000 2.359 92 E HA 0.048 4.398 4.350 0.001 0.000 0.187 92 E C 0.142 176.800 176.600 0.097 0.000 1.081 92 E CA -0.110 56.334 56.400 0.075 0.000 0.929 92 E CB 0.150 29.912 29.700 0.104 0.000 1.086 92 E HN 0.677 nan 8.360 nan 0.000 0.462 93 Q N 2.514 122.351 119.800 0.062 0.000 2.395 93 Q HA 0.063 4.403 4.340 0.001 0.000 0.271 93 Q C -2.156 173.864 176.000 0.033 0.000 1.026 93 Q CA -1.606 54.230 55.803 0.055 0.000 0.900 93 Q CB 0.623 29.379 28.738 0.030 0.000 1.266 93 Q HN 0.009 nan 8.270 nan 0.000 0.430 94 P HA 0.013 nan 4.420 nan 0.000 0.276 94 P C -0.789 176.494 177.300 -0.028 0.000 1.235 94 P CA 0.325 63.410 63.100 -0.023 0.000 0.772 94 P CB 0.371 32.043 31.700 -0.046 0.000 0.871 95 I N 2.854 123.403 120.570 -0.034 0.000 2.281 95 I HA 0.580 4.750 4.170 0.001 0.000 0.293 95 I C -0.318 175.772 176.117 -0.045 0.000 1.085 95 I CA 0.278 61.560 61.300 -0.031 0.000 1.257 95 I CB -0.479 37.508 38.000 -0.022 0.000 1.430 95 I HN 0.583 nan 8.210 nan 0.000 0.489 96 G N 3.767 112.536 108.800 -0.051 0.000 2.282 96 G HA2 0.030 3.991 3.960 0.001 0.000 0.274 96 G HA3 0.030 3.991 3.960 0.001 0.000 0.274 96 G C 0.007 174.855 174.900 -0.087 0.000 1.718 96 G CA -0.143 44.914 45.100 -0.071 0.000 0.927 96 G HN 0.725 nan 8.290 nan 0.000 0.733 97 T N -0.002 114.500 114.554 -0.087 0.000 2.474 97 T HA -0.048 4.302 4.350 0.001 0.000 0.254 97 T C 1.503 176.126 174.700 -0.128 0.000 1.191 97 T CA 1.705 63.753 62.100 -0.088 0.000 1.231 97 T CB -0.335 68.489 68.868 -0.074 0.000 0.865 97 T HN 1.001 nan 8.240 nan 0.000 0.398 98 R N 1.364 121.745 120.500 -0.199 0.000 2.602 98 R HA 0.730 5.070 4.340 0.001 0.000 0.237 98 R C -0.524 175.534 176.300 -0.403 0.000 1.219 98 R CA -0.850 55.089 56.100 -0.270 0.000 1.121 98 R CB 0.512 30.632 30.300 -0.300 0.000 1.408 98 R HN 0.540 nan 8.270 nan 0.000 0.559 99 I N 0.559 120.871 120.570 -0.430 0.000 2.607 99 I HA 0.336 4.507 4.170 0.001 0.000 0.290 99 I C -0.975 174.917 176.117 -0.375 0.000 1.129 99 I CA -0.824 60.229 61.300 -0.412 0.000 1.042 99 I CB 2.129 40.008 38.000 -0.201 0.000 1.242 99 I HN 0.444 nan 8.210 nan 0.000 0.421 100 F N 3.273 123.200 119.950 -0.038 0.000 2.399 100 F HA 0.707 5.234 4.527 0.000 0.000 0.328 100 F C 1.097 176.871 175.800 -0.043 0.000 1.084 100 F CA -0.206 57.774 58.000 -0.033 0.000 1.053 100 F CB 1.552 40.534 39.000 -0.031 0.000 1.209 100 F HN 0.613 nan 8.300 nan 0.000 0.502 101 G N 2.057 110.965 108.800 0.180 0.000 2.814 101 G HA2 -0.130 3.831 3.960 0.001 0.000 0.677 101 G HA3 -0.130 3.831 3.960 0.001 0.000 0.677 101 G C -3.121 171.800 174.900 0.036 0.000 1.429 101 G CA -1.382 43.764 45.100 0.077 0.000 0.868 101 G HN 0.518 nan 8.290 nan 0.000 0.553 102 P HA 0.508 nan 4.420 nan 0.000 0.279 102 P C 0.667 177.957 177.300 -0.015 0.000 1.239 102 P CA 0.320 63.458 63.100 0.063 0.000 0.789 102 P CB 1.593 33.399 31.700 0.176 0.000 0.933 103 V N 0.912 120.837 119.914 0.018 0.000 5.548 103 V HA 0.798 4.918 4.120 0.001 0.000 0.276 103 V C -0.013 176.134 176.094 0.088 0.000 1.512 103 V CA -0.242 62.046 62.300 -0.021 0.000 0.718 103 V CB 0.765 32.574 31.823 -0.024 0.000 1.393 103 V HN 0.653 nan 8.190 nan 0.000 0.415 104 T N -0.350 114.252 114.554 0.080 0.000 2.665 104 T HA 0.449 4.799 4.350 0.001 0.000 0.303 104 T C 0.211 174.966 174.700 0.091 0.000 1.334 104 T CA -0.247 61.926 62.100 0.121 0.000 1.011 104 T CB 1.470 70.438 68.868 0.167 0.000 1.573 104 T HN 0.941 nan 8.240 nan 0.000 0.492 105 R N 0.416 120.968 120.500 0.087 0.000 2.320 105 R HA 0.186 4.526 4.340 0.001 0.000 0.211 105 R C -0.034 176.309 176.300 0.072 0.000 0.931 105 R CA 0.747 56.889 56.100 0.070 0.000 1.071 105 R CB -0.325 30.008 30.300 0.055 0.000 1.025 105 R HN 0.550 nan 8.270 nan 0.000 0.495 106 E N 0.111 120.364 120.200 0.089 0.000 2.472 106 E HA 0.097 4.447 4.350 0.001 0.000 0.196 106 E C 0.870 177.549 176.600 0.131 0.000 1.033 106 E CA 0.042 56.498 56.400 0.092 0.000 0.886 106 E CB 0.237 29.993 29.700 0.094 0.000 0.944 106 E HN 0.080 nan 8.360 nan 0.000 0.492 107 L N 0.171 121.483 121.223 0.148 0.000 2.585 107 L HA 0.201 4.541 4.340 0.001 0.000 0.226 107 L C 1.593 178.583 176.870 0.200 0.000 1.113 107 L CA 0.413 55.400 54.840 0.244 0.000 0.876 107 L CB 0.189 42.332 42.059 0.140 0.000 1.072 107 L HN -0.139 nan 8.230 nan 0.000 0.468 108 R N 0.456 121.024 120.500 0.114 0.000 2.395 108 R HA -0.009 4.331 4.340 0.001 0.000 0.203 108 R C 0.513 176.842 176.300 0.050 0.000 1.076 108 R CA 0.598 56.742 56.100 0.074 0.000 1.059 108 R CB -1.152 29.180 30.300 0.054 0.000 0.860 108 R HN 0.500 nan 8.270 nan 0.000 0.476 109 S N -0.247 115.479 115.700 0.043 0.000 2.548 109 S HA 0.075 4.546 4.470 0.001 0.000 0.277 109 S C 0.421 174.988 174.600 -0.055 0.000 1.315 109 S CA -0.619 57.557 58.200 -0.040 0.000 1.050 109 S CB 1.340 64.455 63.200 -0.141 0.000 0.918 109 S HN 0.344 nan 8.310 nan 0.000 0.497 110 E N 1.561 121.726 120.200 -0.057 0.000 2.501 110 E HA -0.110 4.240 4.350 0.001 0.000 0.203 110 E C 1.293 177.849 176.600 -0.074 0.000 1.072 110 E CA 0.747 57.118 56.400 -0.048 0.000 0.885 110 E CB -0.134 29.542 29.700 -0.040 0.000 0.813 110 E HN 0.576 nan 8.360 nan 0.000 0.556 111 K N -0.403 119.900 120.400 -0.161 0.000 2.168 111 K HA 0.083 4.404 4.320 0.001 0.000 0.201 111 K C 1.644 178.144 176.600 -0.167 0.000 1.049 111 K CA 0.793 56.933 56.287 -0.244 0.000 0.974 111 K CB -0.090 32.138 32.500 -0.453 0.000 0.792 111 K HN 0.246 nan 8.250 nan 0.000 0.463 112 F N 0.527 120.473 119.950 -0.006 0.000 2.202 112 F HA 0.001 4.528 4.527 0.000 0.000 0.279 112 F C 1.679 177.472 175.800 -0.011 0.000 1.077 112 F CA -0.175 57.819 58.000 -0.010 0.000 1.193 112 F CB -0.084 38.909 39.000 -0.011 0.000 1.090 112 F HN -0.267 nan 8.300 nan 0.000 0.516 113 M N 0.108 119.824 119.600 0.193 0.000 2.738 113 M HA -0.460 4.021 4.480 0.001 0.000 0.123 113 M C 1.615 177.958 176.300 0.071 0.000 0.727 113 M CA 2.219 57.576 55.300 0.095 0.000 0.466 113 M CB -1.780 30.850 32.600 0.050 0.000 1.757 113 M HN 0.148 nan 8.290 nan 0.000 0.247 114 K N 0.200 120.639 120.400 0.066 0.000 2.074 114 K HA -0.061 4.260 4.320 0.001 0.000 0.209 114 K C 1.857 178.465 176.600 0.013 0.000 1.048 114 K CA 2.176 58.480 56.287 0.029 0.000 0.926 114 K CB -0.396 32.115 32.500 0.020 0.000 0.713 114 K HN 0.545 nan 8.250 nan 0.000 0.444 115 I N 0.986 121.571 120.570 0.024 0.000 2.151 115 I HA -0.266 3.904 4.170 0.001 0.000 0.243 115 I C 1.629 177.742 176.117 -0.007 0.000 1.080 115 I CA 1.533 62.822 61.300 -0.019 0.000 1.339 115 I CB -0.084 37.875 38.000 -0.069 0.000 1.039 115 I HN 0.289 nan 8.210 nan 0.000 0.409 116 I N -1.605 118.983 120.570 0.030 0.000 3.444 116 I HA 0.026 4.196 4.170 0.001 0.000 0.287 116 I C 0.665 176.793 176.117 0.018 0.000 1.302 116 I CA 0.395 61.712 61.300 0.028 0.000 1.368 116 I CB -0.522 37.509 38.000 0.051 0.000 1.048 116 I HN 0.142 nan 8.210 nan 0.000 0.487 117 S N 1.687 117.392 115.700 0.009 0.000 2.457 117 S HA 0.706 5.176 4.470 0.001 0.000 0.237 117 S C -0.279 174.315 174.600 -0.010 0.000 1.213 117 S CA -0.575 57.627 58.200 0.004 0.000 1.218 117 S CB -0.188 63.016 63.200 0.006 0.000 0.922 117 S HN 0.329 nan 8.310 nan 0.000 0.488 118 L N -0.472 120.742 121.223 -0.016 0.000 2.622 118 L HA 0.702 5.042 4.340 0.001 0.000 0.258 118 L C -0.069 176.786 176.870 -0.025 0.000 0.996 118 L CA -0.782 54.038 54.840 -0.033 0.000 0.858 118 L CB 1.548 43.567 42.059 -0.065 0.000 1.449 118 L HN 0.217 nan 8.230 nan 0.000 0.411 119 A N 0.692 123.499 122.820 -0.021 0.000 2.739 119 A HA -0.102 4.218 4.320 0.001 0.000 0.296 119 A C -2.075 175.522 177.584 0.022 0.000 1.488 119 A CA -0.388 51.654 52.037 0.009 0.000 0.746 119 A CB -2.260 16.746 19.000 0.009 0.000 1.047 119 A HN 0.546 nan 8.150 nan 0.000 0.477 120 P HA 0.100 nan 4.420 nan 0.000 0.220 120 P C -0.063 177.256 177.300 0.032 0.000 1.000 120 P CA 2.067 65.180 63.100 0.023 0.000 0.905 120 P CB -0.222 31.492 31.700 0.022 0.000 0.858 121 E N 2.291 122.511 120.200 0.034 0.000 3.311 121 E HA 0.316 4.667 4.350 0.001 0.000 0.384 121 E C -0.250 176.383 176.600 0.054 0.000 0.981 121 E CA -0.509 55.919 56.400 0.047 0.000 0.754 121 E CB 0.415 30.151 29.700 0.061 0.000 1.369 121 E HN 0.181 nan 8.360 nan 0.000 0.448 122 V N 0.000 119.945 119.914 0.052 0.000 2.409 122 V HA 0.000 4.120 4.120 0.001 0.000 0.244 122 V CA 0.000 62.333 62.300 0.055 0.000 1.235 122 V CB 0.000 31.865 31.823 0.069 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556