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 2aw4_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N 0.401 120.897 120.500 -0.006 0.000 2.435 2 R HA 0.458 4.798 4.340 0.000 0.000 0.308 2 R C 0.782 177.077 176.300 -0.009 0.000 0.975 2 R CA -0.339 55.756 56.100 -0.008 0.000 0.867 2 R CB 1.818 32.113 30.300 -0.009 0.000 1.171 2 R HN 0.096 nan 8.270 nan 0.000 0.470 3 V N 1.691 121.599 119.914 -0.010 0.000 2.283 3 V HA -0.137 3.983 4.120 0.000 0.000 0.243 3 V C 0.947 177.033 176.094 -0.013 0.000 1.039 3 V CA 0.725 63.019 62.300 -0.010 0.000 1.016 3 V CB -0.478 31.338 31.823 -0.012 0.000 0.650 3 V HN 0.792 nan 8.190 nan 0.000 0.449 4 K N 0.311 120.702 120.400 -0.016 0.000 3.602 4 K HA -0.274 4.046 4.320 0.000 0.000 0.274 4 K C 1.137 177.723 176.600 -0.024 0.000 0.864 4 K CA 0.507 56.782 56.287 -0.020 0.000 0.682 4 K CB -1.071 31.418 32.500 -0.018 0.000 1.576 4 K HN 0.491 nan 8.250 nan 0.000 0.447 5 R N -0.883 119.602 120.500 -0.027 0.000 2.178 5 R HA -0.269 4.071 4.340 0.000 0.000 0.257 5 R C 2.281 178.554 176.300 -0.045 0.000 1.163 5 R CA 1.672 57.753 56.100 -0.032 0.000 0.981 5 R CB -0.541 29.738 30.300 -0.036 0.000 0.878 5 R HN 0.650 nan 8.270 nan 0.000 0.454 6 G N 1.275 110.045 108.800 -0.051 0.000 2.597 6 G HA2 -0.364 3.596 3.960 0.000 0.000 0.222 6 G HA3 -0.364 3.596 3.960 0.000 0.000 0.222 6 G C 1.531 176.398 174.900 -0.054 0.000 1.135 6 G CA 1.637 46.699 45.100 -0.062 0.000 0.759 6 G HN 0.373 nan 8.290 nan 0.000 0.595 7 V N 0.585 120.477 119.914 -0.037 0.000 2.370 7 V HA -0.244 3.876 4.120 0.000 0.000 0.252 7 V C 2.521 178.602 176.094 -0.022 0.000 1.068 7 V CA 2.458 64.742 62.300 -0.026 0.000 1.061 7 V CB -0.549 31.263 31.823 -0.018 0.000 0.656 7 V HN 0.716 nan 8.190 nan 0.000 0.455 8 I N -2.681 117.877 120.570 -0.021 0.000 4.312 8 I HA 0.589 4.759 4.170 0.000 0.000 0.324 8 I C 2.388 178.496 176.117 -0.016 0.000 1.298 8 I CA 0.590 61.885 61.300 -0.007 0.000 1.231 8 I CB -0.235 37.769 38.000 0.008 0.000 1.152 8 I HN 0.177 nan 8.210 nan 0.000 0.421 9 A N 2.642 125.433 122.820 -0.048 0.000 1.893 9 A HA -0.387 3.933 4.320 0.000 0.000 0.222 9 A C 2.454 179.938 177.584 -0.167 0.000 1.309 9 A CA 3.249 55.217 52.037 -0.114 0.000 0.681 9 A CB -0.998 17.907 19.000 -0.158 0.000 0.842 9 A HN 0.567 nan 8.150 nan 0.000 0.468 10 R N -0.453 119.958 120.500 -0.148 0.000 2.082 10 R HA -0.059 4.281 4.340 0.000 0.000 0.234 10 R C 2.359 178.643 176.300 -0.026 0.000 1.136 10 R CA 2.325 58.350 56.100 -0.125 0.000 0.935 10 R CB -1.068 29.182 30.300 -0.083 0.000 0.842 10 R HN 0.513 nan 8.270 nan 0.000 0.430 11 A N 0.219 123.038 122.820 -0.003 0.000 1.927 11 A HA -0.264 4.056 4.320 0.000 0.000 0.220 11 A C 2.267 179.893 177.584 0.070 0.000 1.185 11 A CA 2.082 54.136 52.037 0.029 0.000 0.639 11 A CB -0.601 18.412 19.000 0.021 0.000 0.820 11 A HN 0.375 nan 8.150 nan 0.000 0.451 12 R N -1.402 119.160 120.500 0.103 0.000 2.061 12 R HA -0.107 4.233 4.340 0.000 0.000 0.230 12 R C 2.193 178.619 176.300 0.211 0.000 1.140 12 R CA 1.976 58.170 56.100 0.157 0.000 0.940 12 R CB -0.581 29.826 30.300 0.178 0.000 0.839 12 R HN 0.685 nan 8.270 nan 0.000 0.429 13 H N 0.206 119.263 119.070 -0.022 0.000 2.289 13 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 13 H C 1.848 177.232 175.328 0.094 0.000 1.091 13 H CA 1.881 57.943 56.048 0.023 0.000 1.274 13 H CB -0.267 29.416 29.762 -0.132 0.000 1.364 13 H HN 0.144 nan 8.280 nan 0.000 0.490 14 K N 0.868 121.375 120.400 0.178 0.000 2.089 14 K HA -0.258 4.062 4.320 0.000 0.000 0.210 14 K C 2.219 178.866 176.600 0.080 0.000 1.048 14 K CA 1.744 58.090 56.287 0.099 0.000 0.926 14 K CB -0.050 32.483 32.500 0.054 0.000 0.714 14 K HN 0.220 nan 8.250 nan 0.000 0.448 15 K N 0.869 121.319 120.400 0.083 0.000 1.987 15 K HA -0.220 4.100 4.320 0.000 0.000 0.216 15 K C 2.142 178.765 176.600 0.039 0.000 1.051 15 K CA 2.375 58.695 56.287 0.054 0.000 0.942 15 K CB -0.370 32.164 32.500 0.057 0.000 0.722 15 K HN 0.237 nan 8.250 nan 0.000 0.444 16 I N -0.257 120.350 120.570 0.062 0.000 2.315 16 I HA -0.135 4.035 4.170 0.000 0.000 0.248 16 I C 2.127 178.245 176.117 0.002 0.000 1.117 16 I CA 0.987 62.295 61.300 0.015 0.000 1.404 16 I CB -0.689 37.319 38.000 0.013 0.000 1.071 16 I HN 0.070 nan 8.210 nan 0.000 0.419 17 L N 0.948 122.207 121.223 0.060 0.000 2.351 17 L HA -0.109 4.231 4.340 0.000 0.000 0.220 17 L C 1.854 178.710 176.870 -0.025 0.000 1.127 17 L CA 1.480 56.340 54.840 0.032 0.000 0.786 17 L CB -1.031 41.082 42.059 0.090 0.000 0.914 17 L HN 0.290 nan 8.230 nan 0.000 0.443 18 K N 0.155 120.543 120.400 -0.020 0.000 3.077 18 K HA -0.046 4.274 4.320 0.000 0.000 0.269 18 K C -0.070 176.484 176.600 -0.078 0.000 0.973 18 K CA -0.051 56.214 56.287 -0.036 0.000 1.162 18 K CB -0.157 32.334 32.500 -0.015 0.000 1.079 18 K HN 0.183 nan 8.250 nan 0.000 0.456 19 Q N 0.471 120.184 119.800 -0.145 0.000 2.835 19 Q HA 0.134 4.474 4.340 0.000 0.000 0.235 19 Q C 0.871 176.732 176.000 -0.231 0.000 1.313 19 Q CA -0.078 55.573 55.803 -0.254 0.000 1.053 19 Q CB 0.625 29.054 28.738 -0.516 0.000 1.443 19 Q HN 0.394 nan 8.270 nan 0.000 0.576 20 A N 2.650 125.403 122.820 -0.112 0.000 1.887 20 A HA -0.375 3.945 4.320 0.000 0.000 0.225 20 A C 1.981 179.531 177.584 -0.056 0.000 1.464 20 A CA 2.377 54.378 52.037 -0.059 0.000 0.717 20 A CB -0.440 18.549 19.000 -0.018 0.000 0.848 20 A HN 0.618 nan 8.150 nan 0.000 0.477 21 K N -2.104 118.279 120.400 -0.028 0.000 2.207 21 K HA -0.244 4.076 4.320 0.000 0.000 0.208 21 K C 1.556 178.185 176.600 0.048 0.000 1.046 21 K CA 1.647 57.977 56.287 0.070 0.000 0.929 21 K CB -0.540 32.129 32.500 0.281 0.000 0.720 21 K HN 1.145 nan 8.250 nan 0.000 0.463 22 G N -1.149 107.575 108.800 -0.127 0.000 2.377 22 G HA2 -0.399 3.561 3.960 0.000 0.000 0.250 22 G HA3 -0.399 3.561 3.960 0.000 0.000 0.250 22 G C 0.383 175.314 174.900 0.050 0.000 1.039 22 G CA 0.725 45.780 45.100 -0.075 0.000 0.625 22 G HN 0.256 nan 8.290 nan 0.000 0.526 23 Y N -2.582 117.758 120.300 0.066 0.000 2.709 23 Y HA -0.265 4.285 4.550 -0.000 0.000 0.481 23 Y C 0.736 176.757 175.900 0.202 0.000 1.059 23 Y CA 2.296 60.454 58.100 0.097 0.000 3.016 23 Y CB -1.757 36.746 38.460 0.071 0.000 1.024 23 Y HN 1.657 nan 8.280 nan 0.000 0.589 24 Y N -0.410 120.009 120.300 0.198 0.000 2.365 24 Y HA 0.426 4.976 4.550 -0.000 0.000 0.327 24 Y C 0.475 176.420 175.900 0.075 0.000 1.356 24 Y CA 0.264 58.426 58.100 0.102 0.000 1.331 24 Y CB 0.450 38.958 38.460 0.079 0.000 1.298 24 Y HN 1.134 nan 8.280 nan 0.000 0.456 25 G N 3.254 111.629 108.800 -0.708 0.000 2.632 25 G HA2 -0.200 3.760 3.960 0.000 0.000 0.322 25 G HA3 -0.200 3.760 3.960 0.000 0.000 0.322 25 G C 1.383 176.153 174.900 -0.217 0.000 1.326 25 G CA 1.501 46.274 45.100 -0.545 0.000 0.986 25 G HN 1.937 nan 8.290 nan 0.000 0.541 26 A N -0.501 122.225 122.820 -0.156 0.000 2.104 26 A HA -0.151 4.169 4.320 0.000 0.000 0.223 26 A C 2.262 179.828 177.584 -0.030 0.000 1.164 26 A CA 2.315 54.312 52.037 -0.066 0.000 0.659 26 A CB -0.432 18.543 19.000 -0.041 0.000 0.808 26 A HN 0.652 nan 8.150 nan 0.000 0.465 27 R N -0.372 120.128 120.500 -0.000 0.000 2.366 27 R HA -0.033 4.307 4.340 0.000 0.000 0.201 27 R C 1.051 177.335 176.300 -0.027 0.000 1.057 27 R CA 0.895 57.034 56.100 0.065 0.000 1.086 27 R CB -0.166 30.281 30.300 0.245 0.000 0.914 27 R HN 0.802 nan 8.270 nan 0.000 0.476 28 S N -2.317 113.350 115.700 -0.054 0.000 3.352 28 S HA 0.124 4.594 4.470 0.000 0.000 0.242 28 S C 1.467 176.045 174.600 -0.037 0.000 1.075 28 S CA -0.728 57.420 58.200 -0.087 0.000 1.026 28 S CB 0.048 63.190 63.200 -0.098 0.000 1.009 28 S HN 0.017 nan 8.310 nan 0.000 0.429 29 R N 1.588 122.069 120.500 -0.031 0.000 2.081 29 R HA 0.225 4.565 4.340 0.000 0.000 0.235 29 R C 0.366 176.678 176.300 0.021 0.000 1.131 29 R CA 0.952 57.046 56.100 -0.011 0.000 0.960 29 R CB -0.627 29.655 30.300 -0.030 0.000 0.856 29 R HN 0.421 nan 8.270 nan 0.000 0.436 30 V N 0.946 120.872 119.914 0.019 0.000 2.472 30 V HA 0.024 4.144 4.120 0.000 0.000 0.290 30 V C 0.883 177.025 176.094 0.081 0.000 1.037 30 V CA -0.639 61.695 62.300 0.057 0.000 0.908 30 V CB 1.373 33.215 31.823 0.031 0.000 0.985 30 V HN 0.223 nan 8.190 nan 0.000 0.454 31 Y N 5.488 125.801 120.300 0.022 0.000 2.298 31 Y HA -0.288 4.262 4.550 -0.000 0.000 0.287 31 Y C 2.397 178.294 175.900 -0.005 0.000 1.164 31 Y CA 2.221 60.319 58.100 -0.004 0.000 1.229 31 Y CB -0.261 38.181 38.460 -0.030 0.000 0.977 31 Y HN 0.794 nan 8.280 nan 0.000 0.538 32 R N 0.257 120.710 120.500 -0.078 0.000 2.154 32 R HA -0.196 4.144 4.340 0.000 0.000 0.248 32 R C 2.091 178.296 176.300 -0.159 0.000 1.155 32 R CA 1.833 57.858 56.100 -0.125 0.000 0.979 32 R CB -1.890 28.390 30.300 -0.033 0.000 0.869 32 R HN 0.337 nan 8.270 nan 0.000 0.452 33 V N 0.694 120.533 119.914 -0.124 0.000 2.214 33 V HA -0.213 3.907 4.120 0.000 0.000 0.245 33 V C 2.066 178.093 176.094 -0.112 0.000 1.047 33 V CA 2.388 64.643 62.300 -0.076 0.000 0.998 33 V CB -1.225 30.573 31.823 -0.042 0.000 0.633 33 V HN 0.743 nan 8.190 nan 0.000 0.446 34 A N 0.231 122.937 122.820 -0.189 0.000 2.765 34 A HA -0.380 3.940 4.320 0.000 0.000 0.248 34 A C 1.799 179.327 177.584 -0.094 0.000 1.114 34 A CA 3.029 54.958 52.037 -0.179 0.000 1.090 34 A CB -1.849 16.980 19.000 -0.285 0.000 0.541 34 A HN 0.750 nan 8.150 nan 0.000 0.446 35 F N -0.430 119.364 119.950 -0.261 0.000 2.481 35 F HA -0.166 4.361 4.527 0.000 0.000 0.297 35 F C 2.577 178.299 175.800 -0.131 0.000 1.095 35 F CA 1.476 59.381 58.000 -0.159 0.000 1.465 35 F CB -0.231 38.686 39.000 -0.138 0.000 1.098 35 F HN 0.467 nan 8.300 nan 0.000 0.585 36 Q N 0.005 119.822 119.800 0.028 0.000 2.084 36 Q HA 0.098 4.438 4.340 0.000 0.000 0.194 36 Q C 2.263 178.243 176.000 -0.034 0.000 0.969 36 Q CA 1.431 57.228 55.803 -0.010 0.000 0.829 36 Q CB -0.214 28.509 28.738 -0.026 0.000 0.904 36 Q HN 0.258 nan 8.270 nan 0.000 0.464 37 A N -0.945 121.865 122.820 -0.017 0.000 1.909 37 A HA 0.059 4.379 4.320 0.000 0.000 0.209 37 A C 2.031 179.635 177.584 0.033 0.000 1.247 37 A CA 0.662 52.705 52.037 0.011 0.000 0.660 37 A CB -0.901 18.176 19.000 0.128 0.000 0.910 37 A HN 0.236 nan 8.150 nan 0.000 0.465 38 V N 0.369 120.308 119.914 0.041 0.000 2.546 38 V HA -0.240 3.880 4.120 0.000 0.000 0.254 38 V C 2.168 178.223 176.094 -0.064 0.000 1.076 38 V CA 2.004 64.312 62.300 0.014 0.000 1.087 38 V CB -0.392 31.383 31.823 -0.080 0.000 0.674 38 V HN 0.560 nan 8.190 nan 0.000 0.470 39 I N -1.130 119.377 120.570 -0.105 0.000 2.333 39 I HA -0.103 4.067 4.170 0.000 0.000 0.246 39 I C 2.563 178.608 176.117 -0.120 0.000 1.106 39 I CA 0.962 62.188 61.300 -0.125 0.000 1.411 39 I CB -0.259 37.682 38.000 -0.100 0.000 1.082 39 I HN 0.193 nan 8.210 nan 0.000 0.420 40 K N 1.029 121.330 120.400 -0.165 0.000 2.026 40 K HA -0.135 4.185 4.320 0.000 0.000 0.208 40 K C 2.122 178.536 176.600 -0.311 0.000 1.048 40 K CA 1.587 57.673 56.287 -0.336 0.000 0.929 40 K CB -0.509 31.717 32.500 -0.456 0.000 0.713 40 K HN 0.302 nan 8.250 nan 0.000 0.439 41 A N 0.638 123.360 122.820 -0.164 0.000 1.903 41 A HA -0.172 4.148 4.320 0.000 0.000 0.219 41 A C 2.440 180.030 177.584 0.010 0.000 1.191 41 A CA 2.472 54.484 52.037 -0.043 0.000 0.638 41 A CB -1.238 17.795 19.000 0.055 0.000 0.823 41 A HN 0.436 nan 8.150 nan 0.000 0.451 42 G N -1.154 107.641 108.800 -0.009 0.000 2.422 42 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 42 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 42 G C 1.615 176.562 174.900 0.078 0.000 1.146 42 G CA 1.027 46.142 45.100 0.025 0.000 0.769 42 G HN 0.694 nan 8.290 nan 0.000 0.547 43 Q N -0.646 119.177 119.800 0.038 0.000 1.994 43 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 43 Q C 2.327 178.470 176.000 0.237 0.000 0.976 43 Q CA 1.049 56.918 55.803 0.110 0.000 0.828 43 Q CB -0.389 28.361 28.738 0.021 0.000 0.894 43 Q HN 0.664 nan 8.270 nan 0.000 0.432 44 Y N 0.565 120.881 120.300 0.027 0.000 2.256 44 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 44 Y C 2.499 178.394 175.900 -0.009 0.000 1.155 44 Y CA 0.100 58.199 58.100 -0.002 0.000 1.203 44 Y CB -0.035 38.407 38.460 -0.030 0.000 0.980 44 Y HN 0.240 nan 8.280 nan 0.000 0.530 45 A N -0.250 122.677 122.820 0.179 0.000 1.854 45 A HA -0.244 4.076 4.320 0.000 0.000 0.214 45 A C 1.863 179.471 177.584 0.040 0.000 1.192 45 A CA 1.203 53.291 52.037 0.085 0.000 0.611 45 A CB -1.381 17.666 19.000 0.079 0.000 0.832 45 A HN 0.550 nan 8.150 nan 0.000 0.442 46 Y N 0.579 120.903 120.300 0.040 0.000 2.132 46 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 46 Y C 2.387 178.298 175.900 0.020 0.000 1.193 46 Y CA 2.453 60.569 58.100 0.026 0.000 1.157 46 Y CB -0.061 38.414 38.460 0.024 0.000 0.966 46 Y HN 0.167 nan 8.280 nan 0.000 0.511 47 R N 0.029 120.433 120.500 -0.161 0.000 2.112 47 R HA 0.003 4.343 4.340 0.000 0.000 0.216 47 R C 1.776 177.967 176.300 -0.182 0.000 1.080 47 R CA 1.237 57.224 56.100 -0.189 0.000 0.996 47 R CB -0.895 29.398 30.300 -0.011 0.000 0.902 47 R HN 0.366 nan 8.270 nan 0.000 0.449 48 D N 0.136 120.457 120.400 -0.133 0.000 2.144 48 D HA -0.142 4.498 4.640 0.000 0.000 0.199 48 D C 1.916 178.122 176.300 -0.155 0.000 0.984 48 D CA 1.081 54.996 54.000 -0.141 0.000 0.834 48 D CB -0.039 40.690 40.800 -0.118 0.000 0.955 48 D HN -0.031 nan 8.370 nan 0.000 0.465 49 R N 0.491 120.900 120.500 -0.152 0.000 2.081 49 R HA 0.004 4.344 4.340 0.000 0.000 0.235 49 R C 2.122 178.342 176.300 -0.134 0.000 1.131 49 R CA 1.266 57.288 56.100 -0.130 0.000 0.960 49 R CB -0.066 30.171 30.300 -0.106 0.000 0.856 49 R HN 0.063 nan 8.270 nan 0.000 0.436 50 R N 0.106 120.499 120.500 -0.179 0.000 2.119 50 R HA -0.102 4.238 4.340 0.000 0.000 0.222 50 R C 2.051 178.285 176.300 -0.111 0.000 1.088 50 R CA 1.483 57.498 56.100 -0.142 0.000 0.984 50 R CB -0.021 30.163 30.300 -0.192 0.000 0.884 50 R HN 0.479 nan 8.270 nan 0.000 0.447 51 Q N -0.850 118.871 119.800 -0.132 0.000 2.378 51 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 51 Q C 1.736 177.656 176.000 -0.133 0.000 0.954 51 Q CA 0.697 56.433 55.803 -0.111 0.000 0.901 51 Q CB 0.069 28.739 28.738 -0.114 0.000 0.981 51 Q HN 0.022 nan 8.270 nan 0.000 0.483 52 R N 1.055 121.455 120.500 -0.167 0.000 2.115 52 R HA 0.004 4.344 4.340 0.000 0.000 0.226 52 R C 1.443 177.621 176.300 -0.203 0.000 1.100 52 R CA 1.217 57.163 56.100 -0.257 0.000 0.980 52 R CB 0.028 30.142 30.300 -0.311 0.000 0.875 52 R HN 0.150 nan 8.270 nan 0.000 0.445 53 K N 0.312 120.673 120.400 -0.065 0.000 2.144 53 K HA -0.217 4.103 4.320 0.000 0.000 0.209 53 K C 1.933 178.594 176.600 0.102 0.000 1.047 53 K CA 2.118 58.443 56.287 0.063 0.000 0.927 53 K CB -0.213 32.331 32.500 0.073 0.000 0.716 53 K HN 0.346 nan 8.250 nan 0.000 0.454 54 R N 0.002 120.516 120.500 0.024 0.000 2.112 54 R HA -0.010 4.330 4.340 0.000 0.000 0.216 54 R C 2.092 178.389 176.300 -0.005 0.000 1.080 54 R CA 1.059 57.187 56.100 0.046 0.000 0.996 54 R CB -0.432 29.878 30.300 0.017 0.000 0.902 54 R HN 0.098 nan 8.270 nan 0.000 0.449 55 Q N 0.103 119.828 119.800 -0.126 0.000 2.234 55 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 55 Q C 1.172 177.072 176.000 -0.167 0.000 0.980 55 Q CA 1.664 57.351 55.803 -0.194 0.000 0.869 55 Q CB -0.037 28.502 28.738 -0.332 0.000 0.912 55 Q HN 0.306 nan 8.270 nan 0.000 0.436 56 F N -0.918 118.901 119.950 -0.218 0.000 2.317 56 F HA 0.145 4.672 4.527 0.000 0.000 0.293 56 F C 2.248 177.780 175.800 -0.446 0.000 1.085 56 F CA 0.778 58.478 58.000 -0.501 0.000 1.390 56 F CB -0.422 38.113 39.000 -0.775 0.000 1.077 56 F HN 0.029 nan 8.300 nan 0.000 0.517 57 R N 0.489 121.115 120.500 0.211 0.000 2.091 57 R HA -0.197 4.143 4.340 0.000 0.000 0.238 57 R C 2.241 178.700 176.300 0.265 0.000 1.136 57 R CA 1.639 58.055 56.100 0.527 0.000 0.959 57 R CB -0.485 30.063 30.300 0.412 0.000 0.856 57 R HN 0.278 nan 8.270 nan 0.000 0.437 58 Q N -0.071 119.797 119.800 0.113 0.000 2.181 58 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 58 Q C 1.897 177.904 176.000 0.012 0.000 0.980 58 Q CA 1.602 57.427 55.803 0.038 0.000 0.862 58 Q CB -0.001 28.734 28.738 -0.005 0.000 0.905 58 Q HN 0.377 nan 8.270 nan 0.000 0.429 59 L N -0.695 120.528 121.223 0.000 0.000 2.102 59 L HA -0.064 4.276 4.340 0.000 0.000 0.202 59 L C 1.891 178.765 176.870 0.006 0.000 1.076 59 L CA 1.247 56.060 54.840 -0.045 0.000 0.761 59 L CB -0.652 41.346 42.059 -0.102 0.000 0.921 59 L HN 0.288 nan 8.230 nan 0.000 0.444 60 W N 1.105 122.425 121.300 0.033 0.000 2.302 60 W HA -0.266 4.394 4.660 0.000 0.000 0.320 60 W C 2.673 179.199 176.519 0.012 0.000 1.241 60 W CA 2.423 59.783 57.345 0.025 0.000 1.264 60 W CB -0.928 28.571 29.460 0.065 0.000 1.154 60 W HN 0.424 nan 8.180 nan 0.000 0.483 61 I N -1.620 119.081 120.570 0.219 0.000 2.439 61 I HA -0.034 4.136 4.170 0.000 0.000 0.251 61 I C 2.223 178.219 176.117 -0.201 0.000 1.139 61 I CA 1.745 63.005 61.300 -0.068 0.000 1.438 61 I CB -1.084 36.732 38.000 -0.307 0.000 1.085 61 I HN -0.163 nan 8.210 nan 0.000 0.427 62 A N 2.902 125.664 122.820 -0.096 0.000 1.978 62 A HA -0.207 4.113 4.320 0.000 0.000 0.220 62 A C 2.575 180.121 177.584 -0.062 0.000 1.170 62 A CA 2.060 54.041 52.037 -0.094 0.000 0.636 62 A CB -0.687 18.277 19.000 -0.060 0.000 0.810 62 A HN 0.738 nan 8.150 nan 0.000 0.448 63 R N -0.675 119.809 120.500 -0.027 0.000 2.112 63 R HA 0.207 4.547 4.340 0.000 0.000 0.216 63 R C 1.784 178.060 176.300 -0.041 0.000 1.080 63 R CA 1.096 57.172 56.100 -0.040 0.000 0.996 63 R CB -0.588 29.687 30.300 -0.041 0.000 0.902 63 R HN 0.413 nan 8.270 nan 0.000 0.449 64 I N 2.758 123.354 120.570 0.044 0.000 2.226 64 I HA -0.240 3.930 4.170 0.000 0.000 0.245 64 I C 2.219 178.461 176.117 0.209 0.000 1.100 64 I CA 1.690 63.087 61.300 0.162 0.000 1.374 64 I CB -0.528 37.744 38.000 0.454 0.000 1.057 64 I HN 0.309 nan 8.210 nan 0.000 0.413 65 N N 1.538 120.314 118.700 0.126 0.000 2.309 65 N HA -0.137 4.603 4.740 0.000 0.000 0.182 65 N C 1.572 177.116 175.510 0.056 0.000 1.018 65 N CA 1.558 54.675 53.050 0.111 0.000 0.876 65 N CB 0.003 38.435 38.487 -0.091 0.000 0.972 65 N HN 0.319 nan 8.380 nan 0.000 0.434 66 A N -1.056 121.768 122.820 0.008 0.000 2.147 66 A HA 0.555 4.875 4.320 0.000 0.000 0.211 66 A C 2.061 179.631 177.584 -0.024 0.000 1.160 66 A CA 0.793 52.822 52.037 -0.014 0.000 0.781 66 A CB -0.332 18.646 19.000 -0.037 0.000 0.842 66 A HN 0.432 nan 8.150 nan 0.000 0.475 67 A N -0.400 122.397 122.820 -0.039 0.000 1.909 67 A HA 0.514 4.834 4.320 0.000 0.000 0.209 67 A C 2.362 180.019 177.584 0.121 0.000 1.247 67 A CA 1.154 53.154 52.037 -0.062 0.000 0.660 67 A CB -0.980 17.802 19.000 -0.364 0.000 0.910 67 A HN 0.854 nan 8.150 nan 0.000 0.465 68 A N 1.125 124.072 122.820 0.211 0.000 1.933 68 A HA -0.170 4.150 4.320 0.000 0.000 0.218 68 A C 2.195 179.750 177.584 -0.048 0.000 1.175 68 A CA 1.861 53.932 52.037 0.057 0.000 0.628 68 A CB -0.550 18.256 19.000 -0.325 0.000 0.814 68 A HN 0.682 nan 8.150 nan 0.000 0.444 69 R N -0.228 120.281 120.500 0.014 0.000 2.115 69 R HA -0.114 4.226 4.340 0.000 0.000 0.226 69 R C 2.137 178.440 176.300 0.005 0.000 1.100 69 R CA 1.426 57.535 56.100 0.015 0.000 0.980 69 R CB -0.650 29.676 30.300 0.043 0.000 0.875 69 R HN 0.605 nan 8.270 nan 0.000 0.445 70 Q N 1.385 121.191 119.800 0.010 0.000 2.234 70 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 70 Q C -0.075 175.923 176.000 -0.003 0.000 0.980 70 Q CA 1.378 57.184 55.803 0.004 0.000 0.869 70 Q CB 0.020 28.762 28.738 0.006 0.000 0.912 70 Q HN 0.498 nan 8.270 nan 0.000 0.436 71 N N 0.508 119.201 118.700 -0.012 0.000 2.635 71 N HA 0.268 5.008 4.740 0.000 0.000 0.307 71 N C -0.555 174.926 175.510 -0.048 0.000 1.433 71 N CA 0.688 53.720 53.050 -0.030 0.000 0.973 71 N CB 0.905 39.371 38.487 -0.036 0.000 1.304 71 N HN 0.323 nan 8.380 nan 0.000 0.507 72 G N 1.060 109.842 108.800 -0.031 0.000 2.850 72 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 72 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 72 G C -0.491 174.391 174.900 -0.030 0.000 1.164 72 G CA -0.874 44.211 45.100 -0.026 0.000 0.826 72 G HN 0.306 nan 8.290 nan 0.000 0.586 73 I N -0.287 120.281 120.570 -0.003 0.000 8.587 73 I HA -0.131 4.039 4.170 0.000 0.000 0.126 73 I C 1.249 177.387 176.117 0.035 0.000 1.857 73 I CA 1.054 62.366 61.300 0.020 0.000 2.041 73 I CB -1.104 36.914 38.000 0.029 0.000 3.855 73 I HN 2.004 nan 8.210 nan 0.000 0.170 74 S N 5.833 121.575 115.700 0.070 0.000 2.624 74 S HA 0.351 4.821 4.470 0.000 0.000 0.263 74 S C 1.071 175.787 174.600 0.193 0.000 1.287 74 S CA 0.217 58.486 58.200 0.115 0.000 0.990 74 S CB 0.517 63.785 63.200 0.112 0.000 0.950 74 S HN 0.765 nan 8.310 nan 0.000 0.561 75 Y N 1.349 121.720 120.300 0.118 0.000 2.241 75 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 75 Y C 2.415 178.422 175.900 0.178 0.000 1.166 75 Y CA 2.069 60.288 58.100 0.199 0.000 1.203 75 Y CB -0.718 37.837 38.460 0.158 0.000 0.977 75 Y HN 0.676 nan 8.280 nan 0.000 0.529 76 S N 0.079 115.907 115.700 0.213 0.000 2.368 76 S HA -0.176 4.294 4.470 0.000 0.000 0.225 76 S C 1.774 176.386 174.600 0.018 0.000 1.030 76 S CA 1.757 60.017 58.200 0.100 0.000 0.999 76 S CB -0.166 63.105 63.200 0.118 0.000 0.844 76 S HN 0.526 nan 8.310 nan 0.000 0.459 77 K N -0.219 120.215 120.400 0.057 0.000 2.211 77 K HA 0.077 4.397 4.320 0.000 0.000 0.201 77 K C 1.711 178.350 176.600 0.065 0.000 1.052 77 K CA 0.379 56.692 56.287 0.045 0.000 0.973 77 K CB -0.240 32.295 32.500 0.057 0.000 0.766 77 K HN 0.218 nan 8.250 nan 0.000 0.466 78 F N 2.900 122.789 119.950 -0.102 0.000 2.011 78 F HA -0.217 4.310 4.527 -0.000 0.000 0.296 78 F C 1.895 177.599 175.800 -0.160 0.000 1.144 78 F CA 1.341 59.267 58.000 -0.124 0.000 1.185 78 F CB -0.655 38.282 39.000 -0.104 0.000 0.961 78 F HN -0.159 nan 8.300 nan 0.000 0.485 79 I N 0.223 120.520 120.570 -0.456 0.000 2.502 79 I HA -0.355 3.815 4.170 0.000 0.000 0.258 79 I C 2.300 178.228 176.117 -0.315 0.000 1.172 79 I CA 1.612 62.598 61.300 -0.523 0.000 1.430 79 I CB -0.838 36.889 38.000 -0.454 0.000 1.086 79 I HN 0.386 nan 8.210 nan 0.000 0.440 80 N N 0.787 119.366 118.700 -0.202 0.000 2.216 80 N HA -0.111 4.629 4.740 0.000 0.000 0.183 80 N C 2.021 177.462 175.510 -0.115 0.000 1.017 80 N CA 0.956 53.931 53.050 -0.125 0.000 0.861 80 N CB -0.015 38.429 38.487 -0.071 0.000 0.986 80 N HN 0.371 nan 8.380 nan 0.000 0.428 81 G N 1.772 110.506 108.800 -0.110 0.000 2.524 81 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 81 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 81 G C 1.499 176.316 174.900 -0.139 0.000 1.239 81 G CA 0.506 45.556 45.100 -0.084 0.000 0.798 81 G HN 0.179 nan 8.290 nan 0.000 0.557 82 L N 0.296 121.370 121.223 -0.248 0.000 2.085 82 L HA -0.267 4.073 4.340 0.000 0.000 0.218 82 L C 2.853 179.607 176.870 -0.193 0.000 1.080 82 L CA 1.905 56.577 54.840 -0.280 0.000 0.776 82 L CB -0.521 41.238 42.059 -0.500 0.000 0.891 82 L HN 0.216 nan 8.230 nan 0.000 0.437 83 K N 0.440 120.730 120.400 -0.183 0.000 2.127 83 K HA -0.175 4.145 4.320 0.000 0.000 0.208 83 K C 0.573 177.117 176.600 -0.092 0.000 1.047 83 K CA 1.308 57.518 56.287 -0.128 0.000 0.927 83 K CB -0.012 32.422 32.500 -0.111 0.000 0.716 83 K HN 0.129 nan 8.250 nan 0.000 0.450 84 K N 0.255 120.605 120.400 -0.083 0.000 2.284 84 K HA 0.314 4.634 4.320 0.000 0.000 0.287 84 K C -1.099 175.466 176.600 -0.058 0.000 1.081 84 K CA -0.213 56.038 56.287 -0.061 0.000 0.910 84 K CB 1.655 34.125 32.500 -0.050 0.000 1.088 84 K HN 0.193 nan 8.250 nan 0.000 0.478 85 A N 1.592 124.382 122.820 -0.050 0.000 2.549 85 A HA 0.357 4.677 4.320 0.000 0.000 0.291 85 A C -0.069 177.492 177.584 -0.037 0.000 1.034 85 A CA -0.741 51.269 52.037 -0.045 0.000 0.655 85 A CB 0.810 19.777 19.000 -0.054 0.000 1.299 85 A HN 0.428 nan 8.150 nan 0.000 0.427 86 S N -0.955 114.726 115.700 -0.031 0.000 2.468 86 S HA 0.150 4.620 4.470 0.000 0.000 0.226 86 S C 1.180 175.764 174.600 -0.026 0.000 1.051 86 S CA 1.584 59.769 58.200 -0.026 0.000 0.943 86 S CB 0.220 63.407 63.200 -0.021 0.000 0.810 86 S HN 1.045 nan 8.310 nan 0.000 0.509 87 V N 0.170 120.067 119.914 -0.028 0.000 3.368 87 V HA 0.193 4.313 4.120 0.000 0.000 0.255 87 V C 0.028 176.102 176.094 -0.033 0.000 1.466 87 V CA -0.172 62.111 62.300 -0.027 0.000 1.095 87 V CB -0.166 31.645 31.823 -0.021 0.000 0.899 87 V HN 0.216 nan 8.190 nan 0.000 0.440 88 E N 1.463 121.640 120.200 -0.037 0.000 2.175 88 E HA 0.135 4.485 4.350 0.000 0.000 0.247 88 E C 0.185 176.746 176.600 -0.065 0.000 1.259 88 E CA 0.632 57.004 56.400 -0.047 0.000 0.969 88 E CB 0.549 30.220 29.700 -0.049 0.000 1.051 88 E HN 0.549 nan 8.360 nan 0.000 0.448 89 I N 1.050 121.581 120.570 -0.063 0.000 4.661 89 I HA -0.034 4.136 4.170 0.000 0.000 0.372 89 I C -0.323 175.748 176.117 -0.077 0.000 1.209 89 I CA -0.197 61.055 61.300 -0.080 0.000 1.313 89 I CB 0.728 38.687 38.000 -0.069 0.000 1.949 89 I HN 0.126 nan 8.210 nan 0.000 0.651 90 D N 3.935 124.301 120.400 -0.057 0.000 3.061 90 D HA -0.090 4.550 4.640 0.000 0.000 0.226 90 D C 0.648 176.909 176.300 -0.064 0.000 1.168 90 D CA 0.574 54.546 54.000 -0.047 0.000 0.822 90 D CB 0.634 41.421 40.800 -0.022 0.000 1.152 90 D HN 0.133 nan 8.370 nan 0.000 0.555 91 R N 2.748 123.202 120.500 -0.077 0.000 3.325 91 R HA -0.044 4.296 4.340 0.000 0.000 0.269 91 R C 1.475 177.708 176.300 -0.112 0.000 1.073 91 R CA -0.079 55.962 56.100 -0.099 0.000 1.142 91 R CB -0.312 29.922 30.300 -0.110 0.000 1.050 91 R HN 0.415 nan 8.270 nan 0.000 0.513 92 K N 0.675 120.978 120.400 -0.162 0.000 3.323 92 K HA 0.066 4.386 4.320 0.000 0.000 0.227 92 K C 1.657 177.978 176.600 -0.465 0.000 1.136 92 K CA 0.583 56.739 56.287 -0.219 0.000 1.540 92 K CB -0.939 31.469 32.500 -0.154 0.000 2.096 92 K HN 0.676 nan 8.250 nan 0.000 0.579 93 I N -0.899 119.011 120.570 -1.101 0.000 4.740 93 I HA -0.379 3.791 4.170 0.000 0.000 0.046 93 I C 1.471 177.331 176.117 -0.428 0.000 0.628 93 I CA 2.469 62.883 61.300 -1.477 0.000 0.634 93 I CB -1.214 36.209 38.000 -0.963 0.000 0.604 93 I HN 0.517 nan 8.210 nan 0.000 0.157 94 L N 1.077 122.185 121.223 -0.192 0.000 2.456 94 L HA 0.072 4.412 4.340 0.000 0.000 0.224 94 L C 2.572 179.509 176.870 0.112 0.000 1.148 94 L CA 1.920 56.789 54.840 0.048 0.000 0.825 94 L CB -2.512 39.579 42.059 0.053 0.000 0.937 94 L HN 0.614 nan 8.230 nan 0.000 0.450 95 A N 0.566 123.377 122.820 -0.015 0.000 2.204 95 A HA -0.248 4.072 4.320 0.000 0.000 0.220 95 A C 1.763 179.378 177.584 0.050 0.000 1.165 95 A CA 1.626 53.708 52.037 0.074 0.000 0.671 95 A CB -0.776 18.258 19.000 0.056 0.000 0.792 95 A HN 0.442 nan 8.150 nan 0.000 0.473 96 D N 0.200 120.660 120.400 0.100 0.000 2.379 96 D HA -0.054 4.586 4.640 0.000 0.000 0.243 96 D C 1.512 177.596 176.300 -0.361 0.000 1.088 96 D CA 0.182 54.198 54.000 0.026 0.000 0.925 96 D CB -0.196 40.753 40.800 0.248 0.000 0.888 96 D HN 0.438 nan 8.370 nan 0.000 0.529 97 I N 0.632 120.944 120.570 -0.431 0.000 2.381 97 I HA -0.292 3.878 4.170 0.000 0.000 0.255 97 I C 2.323 177.883 176.117 -0.928 0.000 1.140 97 I CA 0.705 61.417 61.300 -0.980 0.000 1.404 97 I CB -1.366 36.549 38.000 -0.142 0.000 1.075 97 I HN -0.014 nan 8.210 nan 0.000 0.433 98 A N 0.861 123.226 122.820 -0.759 0.000 2.186 98 A HA -0.106 4.214 4.320 0.000 0.000 0.219 98 A C 2.360 179.680 177.584 -0.439 0.000 1.159 98 A CA 1.915 53.539 52.037 -0.689 0.000 0.680 98 A CB -0.713 17.734 19.000 -0.922 0.000 0.787 98 A HN 0.448 nan 8.150 nan 0.000 0.467 99 V N -3.894 115.735 119.914 -0.475 0.000 2.949 99 V HA 0.132 4.252 4.120 0.000 0.000 0.245 99 V C 1.940 177.962 176.094 -0.120 0.000 1.086 99 V CA 1.193 63.359 62.300 -0.224 0.000 1.097 99 V CB -0.914 30.872 31.823 -0.061 0.000 0.762 99 V HN 0.560 nan 8.190 nan 0.000 0.470 100 F N 0.465 120.408 119.950 -0.011 0.000 2.557 100 F HA 0.541 5.068 4.527 -0.000 0.000 0.278 100 F C 1.036 176.849 175.800 0.020 0.000 1.051 100 F CA 0.210 58.213 58.000 0.005 0.000 1.357 100 F CB -0.321 38.684 39.000 0.008 0.000 1.104 100 F HN 0.095 nan 8.300 nan 0.000 0.654 101 D N 1.675 121.971 120.400 -0.173 0.000 3.088 101 D HA 0.126 4.766 4.640 0.000 0.000 0.310 101 D C 1.518 177.801 176.300 -0.029 0.000 1.351 101 D CA -0.116 53.910 54.000 0.044 0.000 0.921 101 D CB 0.334 41.272 40.800 0.230 0.000 1.045 101 D HN 0.087 nan 8.370 nan 0.000 0.504 102 K N -0.212 120.161 120.400 -0.045 0.000 2.077 102 K HA -0.224 4.096 4.320 0.000 0.000 0.213 102 K C 1.719 178.361 176.600 0.071 0.000 1.051 102 K CA 2.074 58.368 56.287 0.013 0.000 0.929 102 K CB -1.656 30.842 32.500 -0.003 0.000 0.715 102 K HN 0.294 nan 8.250 nan 0.000 0.451 103 V N -0.229 119.714 119.914 0.048 0.000 2.332 103 V HA -0.169 3.951 4.120 0.000 0.000 0.248 103 V C 2.697 178.819 176.094 0.046 0.000 1.055 103 V CA 2.051 64.376 62.300 0.041 0.000 1.038 103 V CB -1.484 30.361 31.823 0.036 0.000 0.651 103 V HN 0.402 nan 8.190 nan 0.000 0.450 104 A N 0.374 123.235 122.820 0.068 0.000 1.841 104 A HA -0.176 4.144 4.320 0.000 0.000 0.216 104 A C 2.132 179.757 177.584 0.069 0.000 1.199 104 A CA 2.128 54.210 52.037 0.074 0.000 0.621 104 A CB -1.097 17.971 19.000 0.114 0.000 0.835 104 A HN 0.625 nan 8.150 nan 0.000 0.445 105 F N 0.816 120.739 119.950 -0.045 0.000 2.063 105 F HA -0.212 4.315 4.527 0.000 0.000 0.298 105 F C 2.695 178.462 175.800 -0.055 0.000 1.109 105 F CA 2.459 60.427 58.000 -0.054 0.000 1.212 105 F CB -0.749 38.181 39.000 -0.118 0.000 0.973 105 F HN 0.251 nan 8.300 nan 0.000 0.480 106 T N -0.622 113.893 114.554 -0.066 0.000 2.962 106 T HA -0.028 4.322 4.350 0.000 0.000 0.270 106 T C 1.822 176.431 174.700 -0.151 0.000 1.088 106 T CA 1.032 63.042 62.100 -0.151 0.000 1.127 106 T CB -0.522 68.330 68.868 -0.027 0.000 0.883 106 T HN 0.329 nan 8.240 nan 0.000 0.493 107 A N 0.367 123.132 122.820 -0.091 0.000 2.208 107 A HA 0.325 4.645 4.320 0.000 0.000 0.209 107 A C 2.010 179.547 177.584 -0.079 0.000 1.161 107 A CA 0.304 52.304 52.037 -0.061 0.000 0.782 107 A CB -0.293 18.695 19.000 -0.019 0.000 0.816 107 A HN 0.504 nan 8.150 nan 0.000 0.477 108 L N 0.071 121.203 121.223 -0.152 0.000 2.515 108 L HA 0.051 4.391 4.340 0.000 0.000 0.223 108 L C 2.319 179.117 176.870 -0.119 0.000 1.079 108 L CA 1.533 56.302 54.840 -0.118 0.000 0.857 108 L CB 0.122 42.123 42.059 -0.097 0.000 1.050 108 L HN 0.376 nan 8.230 nan 0.000 0.476 109 V N -2.623 117.091 119.914 -0.333 0.000 2.667 109 V HA -0.114 4.006 4.120 0.000 0.000 0.252 109 V C 1.930 177.974 176.094 -0.083 0.000 1.065 109 V CA 1.190 63.307 62.300 -0.305 0.000 1.083 109 V CB -0.493 31.029 31.823 -0.501 0.000 0.692 109 V HN 0.361 nan 8.190 nan 0.000 0.468 110 E N 0.811 120.962 120.200 -0.081 0.000 2.158 110 E HA -0.089 4.261 4.350 0.000 0.000 0.191 110 E C 2.129 178.721 176.600 -0.014 0.000 0.982 110 E CA 0.906 57.282 56.400 -0.041 0.000 0.823 110 E CB -0.271 29.404 29.700 -0.042 0.000 0.766 110 E HN 0.635 nan 8.360 nan 0.000 0.468 111 K N 0.315 120.710 120.400 -0.009 0.000 2.442 111 K HA -0.090 4.230 4.320 0.000 0.000 0.198 111 K C 1.454 178.053 176.600 -0.001 0.000 1.044 111 K CA 1.045 57.328 56.287 -0.007 0.000 0.948 111 K CB 0.098 32.591 32.500 -0.012 0.000 0.762 111 K HN 0.155 nan 8.250 nan 0.000 0.472 112 A N 0.115 122.963 122.820 0.047 0.000 1.988 112 A HA 0.059 4.379 4.320 0.000 0.000 0.198 112 A C 1.785 179.398 177.584 0.048 0.000 1.507 112 A CA 0.147 52.217 52.037 0.054 0.000 0.901 112 A CB -0.192 18.924 19.000 0.192 0.000 1.007 112 A HN 0.148 nan 8.150 nan 0.000 0.502 113 K N 0.391 120.822 120.400 0.051 0.000 2.001 113 K HA -0.130 4.190 4.320 0.000 0.000 0.214 113 K C 1.978 178.581 176.600 0.005 0.000 1.050 113 K CA 1.756 58.055 56.287 0.020 0.000 0.934 113 K CB -0.337 32.159 32.500 -0.006 0.000 0.718 113 K HN 0.355 nan 8.250 nan 0.000 0.443 114 A N 0.209 123.027 122.820 -0.003 0.000 2.121 114 A HA -0.016 4.304 4.320 0.000 0.000 0.218 114 A C 2.102 179.681 177.584 -0.009 0.000 1.154 114 A CA 1.640 53.672 52.037 -0.008 0.000 0.679 114 A CB -0.575 18.418 19.000 -0.012 0.000 0.795 114 A HN 0.495 nan 8.150 nan 0.000 0.458 115 A N -0.338 122.477 122.820 -0.009 0.000 1.898 115 A HA 0.246 4.566 4.320 0.000 0.000 0.214 115 A C 1.068 178.641 177.584 -0.017 0.000 1.183 115 A CA 0.105 52.132 52.037 -0.017 0.000 0.622 115 A CB -0.438 18.546 19.000 -0.027 0.000 0.824 115 A HN 0.414 nan 8.150 nan 0.000 0.444 116 L N 1.424 122.641 121.223 -0.011 0.000 2.700 116 L HA 0.108 4.448 4.340 0.000 0.000 0.272 116 L C 1.215 178.079 176.870 -0.010 0.000 1.176 116 L CA -0.369 54.465 54.840 -0.011 0.000 0.961 116 L CB -0.103 41.956 42.059 -0.001 0.000 1.249 116 L HN 0.489 nan 8.230 nan 0.000 0.487 117 A N 0.000 122.812 122.820 -0.013 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 117 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486