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 1fs1_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.106 63.100 0.009 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 S N -0.187 115.525 115.700 0.020 0.000 2.579 3 S HA 0.882 5.351 4.470 -0.003 0.000 0.272 3 S C -1.092 173.528 174.600 0.033 0.000 1.141 3 S CA -0.535 57.682 58.200 0.029 0.000 0.843 3 S CB 1.857 65.077 63.200 0.033 0.000 1.122 3 S HN 1.394 nan 8.310 nan 0.000 0.468 4 I N 0.214 120.810 120.570 0.044 0.000 2.969 4 I HA 0.584 4.752 4.170 -0.003 0.000 0.307 4 I C -1.506 174.651 176.117 0.067 0.000 1.149 4 I CA -0.918 60.411 61.300 0.047 0.000 1.008 4 I CB 2.248 40.273 38.000 0.042 0.000 1.232 4 I HN 0.836 nan 8.210 nan 0.000 0.435 5 K N 5.751 126.191 120.400 0.067 0.000 2.183 5 K HA 0.623 4.941 4.320 -0.003 0.000 0.274 5 K C -1.385 175.280 176.600 0.107 0.000 1.009 5 K CA -0.470 55.871 56.287 0.089 0.000 0.888 5 K CB 1.129 33.669 32.500 0.065 0.000 1.078 5 K HN 0.446 nan 8.250 nan 0.000 0.459 6 L N 2.637 123.958 121.223 0.164 0.000 2.329 6 L HA 0.372 4.710 4.340 -0.003 0.000 0.279 6 L C -0.326 176.684 176.870 0.234 0.000 1.014 6 L CA -0.764 54.179 54.840 0.172 0.000 0.814 6 L CB 1.765 43.923 42.059 0.165 0.000 1.257 6 L HN 0.586 nan 8.230 nan 0.000 0.424 7 Q N 2.415 122.323 119.800 0.180 0.000 2.341 7 Q HA 0.363 4.701 4.340 -0.003 0.000 0.268 7 Q C -0.468 175.639 176.000 0.180 0.000 1.013 7 Q CA -0.566 55.341 55.803 0.172 0.000 0.798 7 Q CB 1.980 30.782 28.738 0.106 0.000 1.253 7 Q HN 0.805 nan 8.270 nan 0.000 0.457 8 S N 1.789 117.626 115.700 0.228 0.000 2.608 8 S HA 0.069 4.537 4.470 -0.003 0.000 0.261 8 S C 1.247 175.917 174.600 0.117 0.000 1.314 8 S CA 0.060 58.372 58.200 0.186 0.000 0.992 8 S CB 1.199 64.547 63.200 0.247 0.000 0.935 8 S HN 0.796 nan 8.310 nan 0.000 0.564 9 S N 0.270 116.020 115.700 0.083 0.000 2.419 9 S HA -0.166 4.302 4.470 -0.003 0.000 0.235 9 S C 0.831 175.459 174.600 0.048 0.000 1.019 9 S CA 1.095 59.326 58.200 0.052 0.000 0.982 9 S CB -0.885 62.325 63.200 0.015 0.000 0.789 9 S HN 0.898 nan 8.310 nan 0.000 0.490 10 D N -0.095 120.340 120.400 0.058 0.000 2.388 10 D HA 0.358 4.997 4.640 -0.003 0.000 0.221 10 D C 1.284 177.612 176.300 0.047 0.000 1.133 10 D CA 0.305 54.333 54.000 0.047 0.000 0.831 10 D CB -0.438 40.388 40.800 0.043 0.000 0.962 10 D HN 0.539 nan 8.370 nan 0.000 0.502 11 G N 0.504 109.338 108.800 0.057 0.000 2.176 11 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.253 11 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.253 11 G C 0.083 174.995 174.900 0.021 0.000 0.979 11 G CA 0.163 45.288 45.100 0.040 0.000 0.641 11 G HN 0.561 nan 8.290 nan 0.000 0.530 12 E N 0.627 120.845 120.200 0.029 0.000 2.360 12 E HA 0.415 4.763 4.350 -0.003 0.000 0.269 12 E C 0.268 176.803 176.600 -0.108 0.000 1.022 12 E CA -0.599 55.743 56.400 -0.096 0.000 0.887 12 E CB 0.245 29.859 29.700 -0.143 0.000 0.990 12 E HN 0.143 nan 8.360 nan 0.000 0.426 13 I N 4.890 125.318 120.570 -0.237 0.000 2.359 13 I HA 0.268 4.436 4.170 -0.003 0.000 0.294 13 I C -0.594 175.320 176.117 -0.339 0.000 0.987 13 I CA -0.404 60.819 61.300 -0.128 0.000 1.225 13 I CB 0.585 38.548 38.000 -0.062 0.000 1.366 13 I HN 0.477 nan 8.210 nan 0.000 0.466 14 F N 3.251 123.227 119.950 0.043 0.000 2.477 14 F HA 0.330 4.855 4.527 -0.003 0.000 0.335 14 F C 0.554 176.379 175.800 0.042 0.000 1.130 14 F CA -0.977 57.050 58.000 0.046 0.000 0.948 14 F CB 1.440 40.475 39.000 0.058 0.000 1.154 14 F HN 0.370 nan 8.300 nan 0.000 0.439 15 E N 3.391 123.697 120.200 0.177 0.000 2.180 15 E HA 0.481 4.829 4.350 -0.003 0.000 0.283 15 E C -1.201 175.482 176.600 0.138 0.000 1.061 15 E CA -0.388 56.084 56.400 0.119 0.000 0.861 15 E CB 0.788 30.531 29.700 0.072 0.000 1.056 15 E HN 0.450 nan 8.360 nan 0.000 0.407 16 V N 2.024 122.007 119.914 0.115 0.000 2.656 16 V HA 0.467 4.586 4.120 -0.003 0.000 0.307 16 V C -0.207 175.923 176.094 0.060 0.000 1.051 16 V CA -1.252 61.104 62.300 0.094 0.000 0.893 16 V CB 1.830 33.708 31.823 0.093 0.000 0.999 16 V HN 0.629 nan 8.190 nan 0.000 0.426 17 D N 3.051 123.478 120.400 0.045 0.000 2.493 17 D HA 0.036 4.674 4.640 -0.003 0.000 0.240 17 D C 1.373 177.687 176.300 0.024 0.000 1.142 17 D CA 0.680 54.695 54.000 0.026 0.000 0.872 17 D CB 1.999 42.807 40.800 0.013 0.000 1.173 17 D HN 0.868 nan 8.370 nan 0.000 0.467 18 V N 2.037 121.963 119.914 0.019 0.000 2.720 18 V HA -0.159 3.959 4.120 -0.003 0.000 0.256 18 V C 1.874 177.974 176.094 0.010 0.000 1.082 18 V CA 1.674 63.984 62.300 0.017 0.000 1.101 18 V CB -0.663 31.168 31.823 0.013 0.000 0.693 18 V HN 0.451 nan 8.190 nan 0.000 0.479 19 E N 0.545 120.746 120.200 0.002 0.000 2.274 19 E HA 0.019 4.367 4.350 -0.003 0.000 0.194 19 E C 1.800 178.396 176.600 -0.007 0.000 0.996 19 E CA 1.284 57.679 56.400 -0.008 0.000 0.840 19 E CB -0.275 29.413 29.700 -0.020 0.000 0.772 19 E HN 0.754 nan 8.360 nan 0.000 0.491 20 I N -0.662 119.909 120.570 0.002 0.000 2.429 20 I HA -0.040 4.128 4.170 -0.003 0.000 0.247 20 I C 2.183 178.321 176.117 0.035 0.000 1.099 20 I CA 0.719 62.025 61.300 0.009 0.000 1.422 20 I CB -0.253 37.755 38.000 0.013 0.000 1.112 20 I HN 0.105 nan 8.210 nan 0.000 0.430 21 A N 0.830 123.671 122.820 0.035 0.000 1.972 21 A HA -0.258 4.060 4.320 -0.003 0.000 0.219 21 A C 2.283 179.889 177.584 0.036 0.000 1.169 21 A CA 1.651 53.712 52.037 0.040 0.000 0.635 21 A CB -0.560 18.462 19.000 0.038 0.000 0.810 21 A HN 0.337 nan 8.150 nan 0.000 0.446 22 K N -0.120 120.296 120.400 0.027 0.000 2.520 22 K HA -0.167 4.151 4.320 -0.003 0.000 0.197 22 K C 1.647 178.265 176.600 0.030 0.000 1.043 22 K CA 1.249 57.548 56.287 0.021 0.000 0.944 22 K CB -0.175 32.332 32.500 0.012 0.000 0.770 22 K HN 0.671 nan 8.250 nan 0.000 0.480 23 Q N -0.034 119.797 119.800 0.052 0.000 2.435 23 Q HA -0.017 4.321 4.340 -0.003 0.000 0.207 23 Q C 0.376 176.417 176.000 0.068 0.000 0.956 23 Q CA 0.309 56.160 55.803 0.079 0.000 0.917 23 Q CB 0.387 29.211 28.738 0.143 0.000 0.997 23 Q HN 0.067 nan 8.270 nan 0.000 0.497 24 S N 0.190 115.918 115.700 0.047 0.000 2.399 24 S HA 0.135 4.603 4.470 -0.003 0.000 0.301 24 S C 1.139 175.739 174.600 0.001 0.000 1.093 24 S CA -0.565 57.646 58.200 0.019 0.000 1.077 24 S CB 0.910 64.118 63.200 0.013 0.000 0.980 24 S HN 0.070 nan 8.310 nan 0.000 0.494 25 V N 5.222 125.132 119.914 -0.007 0.000 2.392 25 V HA -0.194 3.924 4.120 -0.003 0.000 0.249 25 V C 2.879 178.958 176.094 -0.026 0.000 1.059 25 V CA 2.498 64.791 62.300 -0.013 0.000 1.051 25 V CB -1.530 30.285 31.823 -0.015 0.000 0.658 25 V HN 1.023 nan 8.190 nan 0.000 0.455 26 T N -1.516 113.010 114.554 -0.047 0.000 2.812 26 T HA -0.091 4.257 4.350 -0.003 0.000 0.264 26 T C 1.848 176.518 174.700 -0.049 0.000 1.042 26 T CA 1.523 63.584 62.100 -0.064 0.000 1.140 26 T CB -0.468 68.329 68.868 -0.120 0.000 0.870 26 T HN 0.385 nan 8.240 nan 0.000 0.445 27 I N 1.614 122.160 120.570 -0.040 0.000 2.286 27 I HA -0.115 4.053 4.170 -0.003 0.000 0.248 27 I C 2.843 178.956 176.117 -0.007 0.000 1.115 27 I CA 1.426 62.715 61.300 -0.018 0.000 1.392 27 I CB -0.377 37.623 38.000 -0.001 0.000 1.065 27 I HN 0.319 nan 8.210 nan 0.000 0.418 28 K N 1.028 121.425 120.400 -0.005 0.000 2.044 28 K HA -0.255 4.064 4.320 -0.003 0.000 0.210 28 K C 2.138 178.736 176.600 -0.004 0.000 1.049 28 K CA 2.397 58.683 56.287 -0.001 0.000 0.927 28 K CB -0.248 32.252 32.500 0.000 0.000 0.713 28 K HN 0.445 nan 8.250 nan 0.000 0.443 29 T N -0.807 113.741 114.554 -0.010 0.000 2.821 29 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 29 T C 2.009 176.704 174.700 -0.008 0.000 1.046 29 T CA 1.402 63.496 62.100 -0.010 0.000 1.139 29 T CB -0.225 68.634 68.868 -0.016 0.000 0.871 29 T HN 0.215 nan 8.240 nan 0.000 0.454 30 M N 0.761 120.355 119.600 -0.010 0.000 2.175 30 M HA 0.136 4.615 4.480 -0.003 0.000 0.264 30 M C 2.263 178.564 176.300 0.003 0.000 1.063 30 M CA 1.453 56.750 55.300 -0.005 0.000 1.119 30 M CB -0.589 32.007 32.600 -0.007 0.000 1.377 30 M HN 0.229 nan 8.290 nan 0.000 0.415 31 L N -0.665 120.561 121.223 0.005 0.000 2.068 31 L HA -0.112 4.226 4.340 -0.003 0.000 0.204 31 L C 2.196 179.070 176.870 0.007 0.000 1.076 31 L CA 1.221 56.067 54.840 0.010 0.000 0.753 31 L CB -0.794 41.273 42.059 0.013 0.000 0.910 31 L HN 0.287 nan 8.230 nan 0.000 0.439 32 E N 0.078 120.281 120.200 0.004 0.000 2.112 32 E HA -0.133 4.215 4.350 -0.003 0.000 0.190 32 E C 1.392 177.993 176.600 0.002 0.000 0.979 32 E CA 1.005 57.407 56.400 0.003 0.000 0.814 32 E CB 0.123 29.824 29.700 0.001 0.000 0.762 32 E HN 0.486 nan 8.360 nan 0.000 0.460 33 D N 0.314 120.714 120.400 0.000 0.000 2.566 33 D HA 0.050 4.688 4.640 -0.003 0.000 0.253 33 D C 2.089 178.389 176.300 0.001 0.000 0.992 33 D CA 0.467 54.467 54.000 -0.001 0.000 0.940 33 D CB 0.097 40.895 40.800 -0.003 0.000 1.095 33 D HN 0.069 nan 8.370 nan 0.000 0.480 34 L N 0.453 121.677 121.223 0.000 0.000 2.313 34 L HA 0.152 4.490 4.340 -0.003 0.000 0.214 34 L C 0.986 177.859 176.870 0.005 0.000 1.119 34 L CA 0.491 55.332 54.840 0.002 0.000 0.809 34 L CB -0.465 41.594 42.059 0.001 0.000 0.933 34 L HN 0.092 nan 8.230 nan 0.000 0.449 35 G N 1.565 110.368 108.800 0.006 0.000 2.367 35 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.295 35 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.295 35 G C -0.117 174.789 174.900 0.011 0.000 1.019 35 G CA 0.326 45.431 45.100 0.009 0.000 1.224 35 G HN 0.248 nan 8.290 nan 0.000 0.510 44 P HA -0.103 nan 4.420 nan 0.000 0.216 44 P C -0.723 176.607 177.300 0.050 0.000 0.986 44 P CA 0.598 63.725 63.100 0.046 0.000 0.901 44 P CB -0.049 31.675 31.700 0.040 0.000 0.876 45 V N 7.288 127.237 119.914 0.058 0.000 2.403 45 V HA 0.093 4.212 4.120 -0.003 0.000 0.265 45 V C -1.635 174.501 176.094 0.072 0.000 1.034 45 V CA -1.154 61.179 62.300 0.055 0.000 1.036 45 V CB 0.460 32.313 31.823 0.051 0.000 1.032 45 V HN 0.408 nan 8.190 nan 0.000 0.478 46 P HA 0.349 nan 4.420 nan 0.000 0.280 46 P C -0.633 176.734 177.300 0.111 0.000 1.244 46 P CA -0.211 62.939 63.100 0.084 0.000 0.784 46 P CB 0.604 32.345 31.700 0.069 0.000 0.913 47 L N 5.340 126.650 121.223 0.144 0.000 2.495 47 L HA 0.299 4.637 4.340 -0.003 0.000 0.248 47 L C -1.420 175.566 176.870 0.195 0.000 1.229 47 L CA -1.576 53.402 54.840 0.230 0.000 0.942 47 L CB 1.738 43.935 42.059 0.230 0.000 1.242 47 L HN 0.256 nan 8.230 nan 0.000 0.484 48 P HA -0.143 nan 4.420 nan 0.000 0.223 48 P C 0.337 177.614 177.300 -0.038 0.000 1.144 48 P CA 1.202 64.350 63.100 0.080 0.000 0.783 48 P CB 0.354 32.111 31.700 0.094 0.000 0.771 49 N N -0.503 118.066 118.700 -0.219 0.000 2.234 49 N HA 0.139 4.877 4.740 -0.003 0.000 0.227 49 N C -0.434 174.786 175.510 -0.484 0.000 1.151 49 N CA 0.065 52.789 53.050 -0.544 0.000 0.865 49 N CB 1.472 39.321 38.487 -1.064 0.000 1.066 49 N HN 0.050 nan 8.380 nan 0.000 0.515 50 V N 2.009 121.801 119.914 -0.203 0.000 2.577 50 V HA 0.245 4.364 4.120 -0.003 0.000 0.303 50 V C -0.174 175.916 176.094 -0.007 0.000 1.042 50 V CA -1.211 61.038 62.300 -0.085 0.000 0.872 50 V CB 1.786 33.623 31.823 0.023 0.000 0.998 50 V HN 0.244 nan 8.190 nan 0.000 0.423 51 N N 4.043 122.741 118.700 -0.002 0.000 2.379 51 N HA 0.485 5.223 4.740 -0.003 0.000 0.260 51 N C 1.116 176.677 175.510 0.086 0.000 1.254 51 N CA -0.005 53.069 53.050 0.040 0.000 0.958 51 N CB 0.991 39.494 38.487 0.027 0.000 1.208 51 N HN 0.574 nan 8.380 nan 0.000 0.532 52 A N 0.044 122.950 122.820 0.144 0.000 1.908 52 A HA -0.055 4.263 4.320 -0.003 0.000 0.218 52 A C 2.172 179.874 177.584 0.198 0.000 1.181 52 A CA 2.193 54.389 52.037 0.263 0.000 0.627 52 A CB -1.624 17.544 19.000 0.280 0.000 0.818 52 A HN 0.875 nan 8.150 nan 0.000 0.445 53 A N -0.251 122.642 122.820 0.122 0.000 1.902 53 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 53 A C 2.003 179.618 177.584 0.052 0.000 1.181 53 A CA 1.666 53.757 52.037 0.090 0.000 0.623 53 A CB -0.430 18.604 19.000 0.056 0.000 0.818 53 A HN 0.412 nan 8.150 nan 0.000 0.443 54 I N -0.687 119.902 120.570 0.031 0.000 2.353 54 I HA -0.126 4.042 4.170 -0.003 0.000 0.248 54 I C 2.361 178.475 176.117 -0.005 0.000 1.119 54 I CA 0.900 62.209 61.300 0.014 0.000 1.417 54 I CB -1.211 36.792 38.000 0.006 0.000 1.078 54 I HN 0.342 nan 8.210 nan 0.000 0.421 55 L N 1.523 122.716 121.223 -0.051 0.000 2.079 55 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 55 L C 2.525 179.196 176.870 -0.331 0.000 1.081 55 L CA 1.920 56.649 54.840 -0.186 0.000 0.752 55 L CB -0.860 41.046 42.059 -0.256 0.000 0.896 55 L HN 0.172 nan 8.230 nan 0.000 0.433 56 K N -0.517 119.712 120.400 -0.285 0.000 2.057 56 K HA -0.217 4.101 4.320 -0.003 0.000 0.207 56 K C 2.115 178.739 176.600 0.040 0.000 1.049 56 K CA 1.617 57.804 56.287 -0.166 0.000 0.931 56 K CB -0.048 32.527 32.500 0.125 0.000 0.714 56 K HN 0.356 nan 8.250 nan 0.000 0.440 57 K N 0.170 120.634 120.400 0.107 0.000 2.103 57 K HA -0.058 4.261 4.320 -0.003 0.000 0.204 57 K C 2.043 178.885 176.600 0.403 0.000 1.052 57 K CA 1.074 57.536 56.287 0.291 0.000 0.945 57 K CB 0.057 32.659 32.500 0.170 0.000 0.722 57 K HN -0.020 nan 8.250 nan 0.000 0.443 58 V N 1.971 122.008 119.914 0.206 0.000 2.295 58 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 58 V C 2.171 178.391 176.094 0.209 0.000 1.049 58 V CA 1.652 64.070 62.300 0.197 0.000 1.024 58 V CB -0.375 31.494 31.823 0.077 0.000 0.648 58 V HN 0.266 nan 8.190 nan 0.000 0.447 59 I N -0.394 120.225 120.570 0.082 0.000 2.163 59 I HA -0.340 3.828 4.170 -0.003 0.000 0.243 59 I C 2.683 178.890 176.117 0.149 0.000 1.085 59 I CA 1.675 63.016 61.300 0.067 0.000 1.347 59 I CB -0.498 37.466 38.000 -0.060 0.000 1.044 59 I HN 0.372 nan 8.210 nan 0.000 0.408 60 Q N -0.321 119.606 119.800 0.212 0.000 2.045 60 Q HA -0.296 4.042 4.340 -0.003 0.000 0.206 60 Q C 2.042 178.172 176.000 0.217 0.000 0.991 60 Q CA 2.510 58.470 55.803 0.262 0.000 0.851 60 Q CB -0.412 28.582 28.738 0.427 0.000 0.911 60 Q HN 0.591 nan 8.270 nan 0.000 0.418 61 W N 0.532 121.826 121.300 -0.010 0.000 2.333 61 W HA -0.265 4.394 4.660 -0.002 0.000 0.316 61 W C 2.280 178.831 176.519 0.052 0.000 1.215 61 W CA 1.373 58.644 57.345 -0.123 0.000 1.278 61 W CB -0.524 28.818 29.460 -0.196 0.000 1.154 61 W HN 0.145 nan 8.180 nan 0.000 0.486 62 C N -0.093 119.420 119.300 0.355 0.000 2.413 62 C HA -0.223 4.235 4.460 -0.003 0.000 0.276 62 C C 2.606 177.573 174.990 -0.037 0.000 1.248 62 C CA 1.855 60.980 59.018 0.179 0.000 1.742 62 C CB -1.497 26.367 27.740 0.206 0.000 2.017 62 C HN 0.419 nan 8.230 nan 0.000 0.481 63 T N -0.865 113.676 114.554 -0.022 0.000 2.708 63 T HA -0.222 4.126 4.350 -0.003 0.000 0.266 63 T C 1.626 176.187 174.700 -0.231 0.000 1.037 63 T CA 2.082 64.136 62.100 -0.077 0.000 1.146 63 T CB -0.489 68.379 68.868 -0.000 0.000 0.865 63 T HN 0.752 nan 8.240 nan 0.000 0.435 64 H N 0.413 119.198 119.070 -0.475 0.000 2.389 64 H HA -0.032 4.522 4.556 -0.003 0.000 0.299 64 H C 1.603 176.358 175.328 -0.955 0.000 1.081 64 H CA 1.574 57.093 56.048 -0.883 0.000 1.345 64 H CB -0.160 28.587 29.762 -1.692 0.000 1.393 64 H HN 0.467 nan 8.280 nan 0.000 0.520 65 H N -0.018 118.548 119.070 -0.841 0.000 2.526 65 H HA 0.084 4.638 4.556 -0.003 0.000 0.274 65 H C 1.817 176.861 175.328 -0.474 0.000 0.999 65 H CA 0.350 55.923 56.048 -0.792 0.000 1.157 65 H CB 0.254 29.337 29.762 -1.132 0.000 1.407 65 H HN 0.527 nan 8.280 nan 0.000 0.568 66 K N 0.057 120.276 120.400 -0.300 0.000 2.211 66 K HA -0.147 4.171 4.320 -0.003 0.000 0.204 66 K C 0.379 176.882 176.600 -0.162 0.000 1.047 66 K CA 1.776 57.958 56.287 -0.175 0.000 0.935 66 K CB 0.175 32.586 32.500 -0.148 0.000 0.728 66 K HN 0.198 nan 8.250 nan 0.000 0.452 67 D N 1.191 121.455 120.400 -0.228 0.000 2.340 67 D HA 0.027 4.665 4.640 -0.003 0.000 0.220 67 D C -0.109 176.096 176.300 -0.157 0.000 1.039 67 D CA 0.240 54.129 54.000 -0.184 0.000 0.866 67 D CB -0.034 40.632 40.800 -0.223 0.000 0.913 67 D HN 0.238 nan 8.370 nan 0.000 0.523 85 I N 1.538 122.164 120.570 0.093 0.000 2.517 85 I HA 0.309 4.478 4.170 -0.003 0.000 0.285 85 I C -2.034 174.168 176.117 0.141 0.000 1.106 85 I CA -1.317 60.060 61.300 0.128 0.000 1.402 85 I CB 0.985 39.056 38.000 0.119 0.000 1.399 85 I HN 0.309 nan 8.210 nan 0.000 0.535 86 P HA -0.029 nan 4.420 nan 0.000 0.266 86 P C 1.046 178.463 177.300 0.194 0.000 1.195 86 P CA -0.150 63.064 63.100 0.189 0.000 0.768 86 P CB 0.668 32.514 31.700 0.243 0.000 0.838 87 V N 1.849 121.857 119.914 0.157 0.000 2.324 87 V HA -0.243 3.876 4.120 -0.003 0.000 0.250 87 V C 1.820 178.004 176.094 0.150 0.000 1.060 87 V CA 1.810 64.187 62.300 0.127 0.000 1.042 87 V CB -1.304 30.579 31.823 0.100 0.000 0.650 87 V HN 0.737 nan 8.190 nan 0.000 0.450 88 W N 1.290 122.598 121.300 0.014 0.000 2.335 88 W HA -0.179 4.479 4.660 -0.003 0.000 0.311 88 W C 2.301 178.827 176.519 0.013 0.000 1.213 88 W CA 1.957 59.262 57.345 -0.067 0.000 1.274 88 W CB -0.187 29.116 29.460 -0.260 0.000 1.148 88 W HN 0.283 nan 8.180 nan 0.000 0.498 89 D N -0.381 120.283 120.400 0.439 0.000 2.144 89 D HA -0.227 4.411 4.640 -0.003 0.000 0.199 89 D C 1.997 178.435 176.300 0.231 0.000 0.984 89 D CA 1.621 55.889 54.000 0.446 0.000 0.834 89 D CB -0.603 40.532 40.800 0.559 0.000 0.955 89 D HN 0.453 nan 8.370 nan 0.000 0.465 90 Q N 0.499 120.385 119.800 0.143 0.000 2.084 90 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 90 Q C 2.242 178.237 176.000 -0.009 0.000 0.978 90 Q CA 1.369 57.212 55.803 0.067 0.000 0.844 90 Q CB -0.112 28.657 28.738 0.050 0.000 0.898 90 Q HN 0.549 nan 8.270 nan 0.000 0.426 91 E N 0.113 120.268 120.200 -0.076 0.000 2.072 91 E HA -0.187 4.161 4.350 -0.003 0.000 0.190 91 E C 1.826 178.307 176.600 -0.199 0.000 0.982 91 E CA 0.688 56.998 56.400 -0.150 0.000 0.803 91 E CB -0.519 29.064 29.700 -0.196 0.000 0.755 91 E HN 0.293 nan 8.360 nan 0.000 0.453 92 F N 2.100 121.761 119.950 -0.483 0.000 2.161 92 F HA -0.066 4.459 4.527 -0.003 0.000 0.300 92 F C 1.757 177.446 175.800 -0.185 0.000 1.089 92 F CA 1.344 59.067 58.000 -0.460 0.000 1.282 92 F CB 0.022 38.664 39.000 -0.597 0.000 1.010 92 F HN -0.041 nan 8.300 nan 0.000 0.485 93 L N 0.411 121.588 121.223 -0.078 0.000 2.612 93 L HA 0.045 4.383 4.340 -0.003 0.000 0.230 93 L C 0.489 177.261 176.870 -0.165 0.000 1.140 93 L CA 0.189 54.943 54.840 -0.144 0.000 0.896 93 L CB -0.536 41.534 42.059 0.018 0.000 1.065 93 L HN -0.091 nan 8.230 nan 0.000 0.447 94 K N 1.887 122.185 120.400 -0.169 0.000 2.155 94 K HA 0.216 4.534 4.320 -0.003 0.000 0.240 94 K C -0.345 176.157 176.600 -0.164 0.000 1.193 94 K CA -0.125 56.080 56.287 -0.138 0.000 1.104 94 K CB 0.137 32.569 32.500 -0.113 0.000 1.558 94 K HN 0.088 nan 8.250 nan 0.000 0.313 95 V N -2.076 117.735 119.914 -0.171 0.000 3.164 95 V HA 0.406 4.525 4.120 -0.003 0.000 0.313 95 V C -0.348 175.674 176.094 -0.120 0.000 1.188 95 V CA -1.375 60.826 62.300 -0.164 0.000 1.058 95 V CB 1.655 33.350 31.823 -0.213 0.000 1.110 95 V HN 0.401 nan 8.190 nan 0.000 0.453 96 D N 0.006 120.350 120.400 -0.093 0.000 2.360 96 D HA 0.140 4.779 4.640 -0.003 0.000 0.242 96 D C 0.887 177.153 176.300 -0.057 0.000 1.184 96 D CA -0.260 53.700 54.000 -0.065 0.000 0.930 96 D CB 0.815 41.592 40.800 -0.039 0.000 1.161 96 D HN 0.672 nan 8.370 nan 0.000 0.447 97 Q N 0.356 120.138 119.800 -0.029 0.000 2.112 97 Q HA -0.155 4.183 4.340 -0.003 0.000 0.206 97 Q C 2.079 178.158 176.000 0.132 0.000 0.987 97 Q CA 1.966 57.778 55.803 0.016 0.000 0.858 97 Q CB -0.480 28.327 28.738 0.115 0.000 0.905 97 Q HN 0.797 nan 8.270 nan 0.000 0.420 98 G N -0.214 108.675 108.800 0.149 0.000 2.418 98 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.217 98 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.217 98 G C 1.363 176.332 174.900 0.114 0.000 1.158 98 G CA 1.339 46.547 45.100 0.180 0.000 0.771 98 G HN 0.290 nan 8.290 nan 0.000 0.545 99 T N 1.024 115.593 114.554 0.026 0.000 2.788 99 T HA -0.114 4.234 4.350 -0.003 0.000 0.268 99 T C 2.225 176.897 174.700 -0.047 0.000 1.044 99 T CA 1.152 63.239 62.100 -0.021 0.000 1.139 99 T CB -0.195 68.630 68.868 -0.070 0.000 0.867 99 T HN 0.133 nan 8.240 nan 0.000 0.454 100 L N 0.440 121.608 121.223 -0.093 0.000 2.046 100 L HA 0.064 4.403 4.340 -0.003 0.000 0.208 100 L C 1.851 178.623 176.870 -0.163 0.000 1.077 100 L CA 1.712 56.444 54.840 -0.180 0.000 0.747 100 L CB -0.875 41.013 42.059 -0.286 0.000 0.896 100 L HN 0.154 nan 8.230 nan 0.000 0.432 101 F N 0.280 120.229 119.950 -0.003 0.000 2.234 101 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 101 F C 2.485 178.272 175.800 -0.021 0.000 1.087 101 F CA 1.383 59.380 58.000 -0.005 0.000 1.340 101 F CB -0.507 38.498 39.000 0.008 0.000 1.031 101 F HN 0.216 nan 8.300 nan 0.000 0.500 102 E N 0.018 120.301 120.200 0.139 0.000 2.150 102 E HA -0.156 4.193 4.350 -0.003 0.000 0.193 102 E C 2.283 178.899 176.600 0.026 0.000 0.985 102 E CA 0.748 57.185 56.400 0.063 0.000 0.814 102 E CB -0.246 29.474 29.700 0.033 0.000 0.752 102 E HN 0.398 nan 8.360 nan 0.000 0.466 103 L N 0.588 121.812 121.223 0.002 0.000 2.093 103 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 103 L C 2.329 179.179 176.870 -0.033 0.000 1.085 103 L CA 0.741 55.567 54.840 -0.023 0.000 0.755 103 L CB -0.198 41.832 42.059 -0.048 0.000 0.904 103 L HN 0.161 nan 8.230 nan 0.000 0.435 104 I N -0.381 120.179 120.570 -0.016 0.000 2.142 104 I HA -0.334 3.834 4.170 -0.003 0.000 0.240 104 I C 2.406 178.534 176.117 0.018 0.000 1.078 104 I CA 1.408 62.704 61.300 -0.008 0.000 1.343 104 I CB -0.235 37.788 38.000 0.038 0.000 1.046 104 I HN 0.195 nan 8.210 nan 0.000 0.405 105 L N 0.461 121.712 121.223 0.046 0.000 2.042 105 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 105 L C 2.807 179.707 176.870 0.050 0.000 1.076 105 L CA 1.535 56.400 54.840 0.041 0.000 0.749 105 L CB -0.726 41.346 42.059 0.022 0.000 0.893 105 L HN 0.269 nan 8.230 nan 0.000 0.432 106 A N -0.300 122.540 122.820 0.034 0.000 1.930 106 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 106 A C 2.510 180.142 177.584 0.081 0.000 1.175 106 A CA 1.536 53.614 52.037 0.069 0.000 0.627 106 A CB -0.630 18.391 19.000 0.035 0.000 0.815 106 A HN 0.402 nan 8.150 nan 0.000 0.443 107 A N 0.375 123.197 122.820 0.004 0.000 1.898 107 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 107 A C 1.962 179.541 177.584 -0.008 0.000 1.181 107 A CA 2.077 54.084 52.037 -0.050 0.000 0.620 107 A CB -0.711 18.207 19.000 -0.137 0.000 0.819 107 A HN 0.636 nan 8.150 nan 0.000 0.442 108 N N -1.464 117.250 118.700 0.024 0.000 2.106 108 N HA -0.214 4.524 4.740 -0.003 0.000 0.188 108 N C 1.653 177.215 175.510 0.086 0.000 1.029 108 N CA 1.942 55.016 53.050 0.040 0.000 0.848 108 N CB -0.506 38.011 38.487 0.050 0.000 1.007 108 N HN 0.482 nan 8.380 nan 0.000 0.423 109 Y N 0.756 121.046 120.300 -0.017 0.000 2.165 109 Y HA -0.047 4.501 4.550 -0.003 0.000 0.286 109 Y C 1.607 177.501 175.900 -0.009 0.000 1.155 109 Y CA 1.619 59.714 58.100 -0.009 0.000 1.164 109 Y CB -0.237 38.220 38.460 -0.005 0.000 0.978 109 Y HN 0.143 nan 8.280 nan 0.000 0.513 110 L N 0.090 121.337 121.223 0.040 0.000 2.591 110 L HA 0.018 4.357 4.340 -0.003 0.000 0.228 110 L C 0.340 177.169 176.870 -0.068 0.000 1.133 110 L CA 0.829 55.622 54.840 -0.078 0.000 0.880 110 L CB -0.399 41.675 42.059 0.024 0.000 1.033 110 L HN 0.151 nan 8.230 nan 0.000 0.450 111 D N 1.629 122.002 120.400 -0.045 0.000 2.746 111 D HA -0.219 4.419 4.640 -0.003 0.000 0.241 111 D C -0.329 175.954 176.300 -0.028 0.000 1.140 111 D CA 0.550 54.528 54.000 -0.037 0.000 0.707 111 D CB -1.001 39.772 40.800 -0.046 0.000 1.034 111 D HN 0.286 nan 8.370 nan 0.000 0.423 112 I N 2.036 122.582 120.570 -0.040 0.000 2.442 112 I HA 0.104 4.272 4.170 -0.003 0.000 0.279 112 I C 1.646 177.708 176.117 -0.091 0.000 1.081 112 I CA -0.965 60.307 61.300 -0.046 0.000 1.197 112 I CB 1.144 39.101 38.000 -0.072 0.000 1.394 112 I HN -0.133 nan 8.210 nan 0.000 0.488 113 K N 3.527 123.904 120.400 -0.038 0.000 2.089 113 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 113 K C 1.948 178.516 176.600 -0.052 0.000 1.048 113 K CA 1.806 58.071 56.287 -0.035 0.000 0.926 113 K CB -0.333 32.167 32.500 0.000 0.000 0.714 113 K HN 0.765 nan 8.250 nan 0.000 0.448 114 G N 0.985 109.785 108.800 -0.000 0.000 2.422 114 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.218 114 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.218 114 G C 1.528 176.282 174.900 -0.243 0.000 1.140 114 G CA 0.495 45.639 45.100 0.072 0.000 0.775 114 G HN 0.250 nan 8.290 nan 0.000 0.545 115 L N 0.228 120.983 121.223 -0.780 0.000 2.072 115 L HA 0.169 4.507 4.340 -0.003 0.000 0.205 115 L C 2.476 179.043 176.870 -0.505 0.000 1.079 115 L CA 1.363 55.486 54.840 -1.194 0.000 0.752 115 L CB -0.693 40.599 42.059 -1.278 0.000 0.906 115 L HN 0.175 nan 8.230 nan 0.000 0.436 116 L N 0.305 121.347 121.223 -0.303 0.000 2.042 116 L HA -0.226 4.113 4.340 -0.003 0.000 0.210 116 L C 2.213 179.016 176.870 -0.112 0.000 1.076 116 L CA 2.423 57.167 54.840 -0.160 0.000 0.749 116 L CB -1.141 40.859 42.059 -0.099 0.000 0.893 116 L HN 0.642 nan 8.230 nan 0.000 0.432 117 D N -1.053 119.292 120.400 -0.091 0.000 2.084 117 D HA -0.215 4.423 4.640 -0.003 0.000 0.194 117 D C 2.117 178.408 176.300 -0.015 0.000 0.990 117 D CA 2.035 56.016 54.000 -0.032 0.000 0.826 117 D CB -0.725 40.077 40.800 0.003 0.000 0.971 117 D HN 0.182 nan 8.370 nan 0.000 0.453 118 V N 0.278 120.185 119.914 -0.011 0.000 2.407 118 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 118 V C 2.530 178.630 176.094 0.010 0.000 1.055 118 V CA 2.834 65.164 62.300 0.050 0.000 1.049 118 V CB -0.929 30.994 31.823 0.166 0.000 0.662 118 V HN 0.670 nan 8.190 nan 0.000 0.455 119 T N -3.822 110.697 114.554 -0.058 0.000 2.857 119 T HA -0.195 4.153 4.350 -0.003 0.000 0.266 119 T C 1.912 176.572 174.700 -0.068 0.000 1.048 119 T CA 1.618 63.676 62.100 -0.070 0.000 1.139 119 T CB -1.021 67.779 68.868 -0.113 0.000 0.874 119 T HN 0.511 nan 8.240 nan 0.000 0.455 120 C N 1.342 120.610 119.300 -0.052 0.000 2.457 120 C HA 0.152 4.610 4.460 -0.003 0.000 0.278 120 C C 2.927 177.905 174.990 -0.019 0.000 1.309 120 C CA 0.365 59.361 59.018 -0.037 0.000 1.735 120 C CB -0.789 26.936 27.740 -0.024 0.000 1.992 120 C HN 0.599 nan 8.230 nan 0.000 0.493 121 K N 0.315 120.713 120.400 -0.003 0.000 2.063 121 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 121 K C 1.987 178.598 176.600 0.017 0.000 1.048 121 K CA 1.822 58.119 56.287 0.015 0.000 0.928 121 K CB -0.441 32.080 32.500 0.034 0.000 0.713 121 K HN 0.472 nan 8.250 nan 0.000 0.442 122 T N 1.000 115.559 114.554 0.009 0.000 2.720 122 T HA -0.114 4.235 4.350 -0.003 0.000 0.268 122 T C 1.970 176.673 174.700 0.005 0.000 1.037 122 T CA 1.301 63.404 62.100 0.004 0.000 1.144 122 T CB -0.134 68.727 68.868 -0.012 0.000 0.864 122 T HN -0.037 nan 8.240 nan 0.000 0.444 123 V N 1.614 121.518 119.914 -0.017 0.000 2.427 123 V HA -0.101 4.017 4.120 -0.003 0.000 0.248 123 V C 2.880 179.021 176.094 0.079 0.000 1.051 123 V CA 1.448 63.766 62.300 0.030 0.000 1.048 123 V CB -1.216 30.563 31.823 -0.072 0.000 0.666 123 V HN 0.509 nan 8.190 nan 0.000 0.456 124 A N 0.462 123.300 122.820 0.031 0.000 1.940 124 A HA -0.296 4.023 4.320 -0.003 0.000 0.219 124 A C 2.026 179.645 177.584 0.058 0.000 1.176 124 A CA 2.357 54.415 52.037 0.035 0.000 0.631 124 A CB -0.920 18.091 19.000 0.019 0.000 0.814 124 A HN 0.698 nan 8.150 nan 0.000 0.446 125 N N -0.858 117.875 118.700 0.054 0.000 2.381 125 N HA -0.046 4.692 4.740 -0.003 0.000 0.182 125 N C 1.508 177.058 175.510 0.067 0.000 1.025 125 N CA 1.132 54.212 53.050 0.051 0.000 0.888 125 N CB -0.200 38.308 38.487 0.036 0.000 0.965 125 N HN 0.516 nan 8.380 nan 0.000 0.438 126 M N -0.152 119.515 119.600 0.112 0.000 2.595 126 M HA 0.058 4.536 4.480 -0.003 0.000 0.248 126 M C 1.260 177.685 176.300 0.208 0.000 1.119 126 M CA 0.781 56.162 55.300 0.135 0.000 1.079 126 M CB 0.199 32.915 32.600 0.193 0.000 1.472 126 M HN 0.180 nan 8.290 nan 0.000 0.501 127 I N -1.357 119.326 120.570 0.189 0.000 2.810 127 I HA -0.004 4.165 4.170 -0.003 0.000 0.262 127 I C 0.936 177.108 176.117 0.091 0.000 1.131 127 I CA -0.012 61.386 61.300 0.162 0.000 1.453 127 I CB 0.004 38.065 38.000 0.102 0.000 1.161 127 I HN -0.003 nan 8.210 nan 0.000 0.444 128 K N 1.922 122.363 120.400 0.067 0.000 2.559 128 K HA -0.048 4.270 4.320 -0.003 0.000 0.279 128 K C 0.997 177.622 176.600 0.040 0.000 0.967 128 K CA 1.054 57.368 56.287 0.045 0.000 1.000 128 K CB -0.252 32.271 32.500 0.037 0.000 0.890 128 K HN 0.474 nan 8.250 nan 0.000 0.501 129 G N 2.258 111.077 108.800 0.032 0.000 2.296 129 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.282 129 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.282 129 G C -0.143 174.774 174.900 0.028 0.000 1.014 129 G CA 0.978 46.093 45.100 0.026 0.000 0.812 129 G HN 0.531 nan 8.290 nan 0.000 0.508 130 K N -0.346 120.077 120.400 0.037 0.000 2.435 130 K HA 0.621 4.939 4.320 -0.003 0.000 0.251 130 K C 0.551 177.175 176.600 0.040 0.000 0.954 130 K CA -0.288 56.023 56.287 0.039 0.000 0.820 130 K CB 1.622 34.155 32.500 0.055 0.000 1.292 130 K HN 0.233 nan 8.250 nan 0.000 0.436 131 T N -1.812 112.763 114.554 0.035 0.000 2.882 131 T HA 0.196 4.545 4.350 -0.003 0.000 0.287 131 T C -1.491 173.234 174.700 0.041 0.000 1.014 131 T CA -1.531 60.588 62.100 0.031 0.000 1.049 131 T CB 0.916 69.799 68.868 0.024 0.000 1.001 131 T HN 0.298 nan 8.240 nan 0.000 0.525 132 P HA -0.196 nan 4.420 nan 0.000 0.216 132 P C 1.332 178.660 177.300 0.047 0.000 1.150 132 P CA 1.159 64.283 63.100 0.041 0.000 0.837 132 P CB 0.138 31.854 31.700 0.027 0.000 0.786 133 E N 1.065 121.286 120.200 0.036 0.000 2.077 133 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 133 E C 1.827 178.450 176.600 0.039 0.000 0.989 133 E CA 1.258 57.678 56.400 0.033 0.000 0.800 133 E CB -0.221 29.492 29.700 0.022 0.000 0.746 133 E HN 0.343 nan 8.360 nan 0.000 0.452 134 E N 0.279 120.502 120.200 0.039 0.000 2.150 134 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 134 E C 2.345 178.983 176.600 0.064 0.000 0.985 134 E CA 0.891 57.313 56.400 0.036 0.000 0.814 134 E CB -0.068 29.649 29.700 0.028 0.000 0.752 134 E HN 0.371 nan 8.360 nan 0.000 0.466 135 I N 0.980 121.614 120.570 0.106 0.000 2.252 135 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 135 I C 2.480 178.741 176.117 0.240 0.000 1.102 135 I CA 1.071 62.499 61.300 0.213 0.000 1.385 135 I CB -0.281 37.835 38.000 0.194 0.000 1.064 135 I HN 0.017 nan 8.210 nan 0.000 0.414 136 R N 1.115 121.700 120.500 0.140 0.000 2.091 136 R HA -0.188 4.150 4.340 -0.003 0.000 0.238 136 R C 2.320 178.683 176.300 0.104 0.000 1.136 136 R CA 1.486 57.656 56.100 0.118 0.000 0.959 136 R CB -0.323 30.017 30.300 0.066 0.000 0.856 136 R HN 0.391 nan 8.270 nan 0.000 0.437 137 K N -0.091 120.348 120.400 0.064 0.000 1.991 137 K HA -0.150 4.168 4.320 -0.003 0.000 0.212 137 K C 2.387 178.982 176.600 -0.008 0.000 1.049 137 K CA 2.113 58.415 56.287 0.024 0.000 0.932 137 K CB -0.507 31.996 32.500 0.005 0.000 0.717 137 K HN 0.337 nan 8.250 nan 0.000 0.441 138 T N -0.864 113.654 114.554 -0.059 0.000 2.788 138 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 138 T C 1.669 176.184 174.700 -0.309 0.000 1.044 138 T CA 1.182 63.141 62.100 -0.235 0.000 1.139 138 T CB -0.327 68.295 68.868 -0.411 0.000 0.867 138 T HN 0.120 nan 8.240 nan 0.000 0.454 139 F N 1.549 121.531 119.950 0.052 0.000 2.749 139 F HA 0.367 4.892 4.527 -0.004 0.000 0.300 139 F C 1.249 177.070 175.800 0.035 0.000 1.103 139 F CA -0.316 57.730 58.000 0.077 0.000 1.342 139 F CB -0.154 38.907 39.000 0.103 0.000 1.098 139 F HN 0.238 nan 8.300 nan 0.000 0.586 140 N N 0.000 118.793 118.700 0.155 0.000 1.763 140 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 140 N CA 0.000 53.102 53.050 0.086 0.000 0.885 140 N CB 0.000 38.522 38.487 0.058 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667