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 1zwz_1_B DATA FIRST_RESID 4 DATA SEQUENCE SAPNPKAFPL ADAALTQQIL DVVQQAANLR QLKKGANEAT KTLNRGISEF DATA SEQUENCE IIMAADCEPI EILLHLPLLC EDKNVPYVFV PSRVALGRAC GVSRPVIAAS DATA SEQUENCE ITTNDASAIK TQIYAVKDKI ETLLI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.016 0.000 1.055 4 S CA 0.000 58.209 58.200 0.016 0.000 1.107 4 S CB 0.000 63.211 63.200 0.018 0.000 0.593 5 A N 3.147 125.973 122.820 0.011 0.000 2.386 5 A HA 0.662 4.982 4.320 0.000 0.000 0.248 5 A C -2.485 175.102 177.584 0.006 0.000 1.082 5 A CA -0.985 51.057 52.037 0.009 0.000 0.789 5 A CB -0.741 18.262 19.000 0.005 0.000 1.025 5 A HN 0.484 nan 8.150 nan 0.000 0.490 6 P HA 0.021 nan 4.420 nan 0.000 0.262 6 P C -0.166 177.114 177.300 -0.034 0.000 1.182 6 P CA 0.198 63.291 63.100 -0.011 0.000 0.761 6 P CB 0.121 31.813 31.700 -0.012 0.000 0.795 7 N N 4.387 123.055 118.700 -0.054 0.000 2.412 7 N HA -0.025 4.715 4.740 0.000 0.000 0.254 7 N C -1.232 174.222 175.510 -0.093 0.000 1.232 7 N CA -0.957 52.053 53.050 -0.066 0.000 0.880 7 N CB 0.317 38.761 38.487 -0.072 0.000 1.076 7 N HN 0.283 nan 8.380 nan 0.000 0.458 8 P HA -0.170 nan 4.420 nan 0.000 0.218 8 P C 0.064 177.320 177.300 -0.073 0.000 1.146 8 P CA 1.461 64.530 63.100 -0.052 0.000 0.813 8 P CB 0.203 31.882 31.700 -0.034 0.000 0.778 9 K N -0.917 119.420 120.400 -0.104 0.000 2.444 9 K HA 0.210 4.530 4.320 0.000 0.000 0.193 9 K C 0.789 177.212 176.600 -0.295 0.000 1.024 9 K CA -0.006 56.212 56.287 -0.115 0.000 1.077 9 K CB 0.105 32.569 32.500 -0.061 0.000 0.833 9 K HN 0.006 nan 8.250 nan 0.000 0.517 10 A N 1.775 124.286 122.820 -0.515 0.000 3.037 10 A HA 0.173 4.493 4.320 0.000 0.000 0.272 10 A C -0.841 176.336 177.584 -0.678 0.000 1.723 10 A CA -0.171 51.067 52.037 -1.331 0.000 1.413 10 A CB -0.800 17.598 19.000 -1.003 0.000 1.112 10 A HN 0.244 nan 8.150 nan 0.000 0.606 11 F N 3.737 123.449 119.950 -0.398 0.000 2.520 11 F HA 0.708 5.235 4.527 -0.000 0.000 0.322 11 F C -2.522 173.489 175.800 0.352 0.000 1.103 11 F CA -2.424 55.591 58.000 0.026 0.000 0.926 11 F CB 2.261 41.274 39.000 0.022 0.000 1.154 11 F HN 0.234 nan 8.300 nan 0.000 0.453 12 P HA 0.290 nan 4.420 nan 0.000 0.284 12 P C -1.529 175.655 177.300 -0.194 0.000 1.258 12 P CA -0.480 62.061 63.100 -0.931 0.000 0.824 12 P CB 2.093 33.155 31.700 -1.063 0.000 1.038 13 L N 2.243 123.376 121.223 -0.149 0.000 2.272 13 L HA 0.598 4.938 4.340 0.000 0.000 0.289 13 L C -0.041 176.807 176.870 -0.037 0.000 1.032 13 L CA -0.745 54.092 54.840 -0.005 0.000 0.810 13 L CB 0.543 42.605 42.059 0.005 0.000 1.205 13 L HN 0.481 nan 8.230 nan 0.000 0.422 14 A N 3.742 126.557 122.820 -0.008 0.000 2.477 14 A HA 0.372 4.692 4.320 0.000 0.000 0.246 14 A C -0.063 177.512 177.584 -0.014 0.000 1.078 14 A CA -0.204 51.816 52.037 -0.030 0.000 0.770 14 A CB -0.311 18.677 19.000 -0.020 0.000 1.011 14 A HN 0.848 nan 8.150 nan 0.000 0.494 15 D N 1.917 122.302 120.400 -0.025 0.000 2.393 15 D HA 0.340 4.980 4.640 0.000 0.000 0.246 15 D C 1.237 177.532 176.300 -0.008 0.000 1.275 15 D CA 0.178 54.170 54.000 -0.014 0.000 0.979 15 D CB 0.245 41.034 40.800 -0.017 0.000 1.101 15 D HN 0.439 nan 8.370 nan 0.000 0.505 16 A N 0.054 122.872 122.820 -0.004 0.000 1.908 16 A HA -0.033 4.287 4.320 0.000 0.000 0.218 16 A C 2.228 179.809 177.584 -0.004 0.000 1.181 16 A CA 2.940 54.977 52.037 -0.001 0.000 0.627 16 A CB -1.402 17.598 19.000 0.001 0.000 0.818 16 A HN 0.721 nan 8.150 nan 0.000 0.445 17 A N -0.750 122.064 122.820 -0.009 0.000 1.877 17 A HA -0.012 4.308 4.320 0.000 0.000 0.216 17 A C 2.139 179.713 177.584 -0.017 0.000 1.186 17 A CA 1.746 53.776 52.037 -0.012 0.000 0.620 17 A CB -0.602 18.389 19.000 -0.015 0.000 0.822 17 A HN 0.738 nan 8.150 nan 0.000 0.443 18 L N -0.426 120.782 121.223 -0.025 0.000 2.156 18 L HA -0.046 4.294 4.340 0.000 0.000 0.208 18 L C 2.361 179.217 176.870 -0.024 0.000 1.095 18 L CA 2.556 57.374 54.840 -0.037 0.000 0.770 18 L CB -0.991 41.035 42.059 -0.055 0.000 0.914 18 L HN 0.348 nan 8.230 nan 0.000 0.439 19 T N -0.677 113.871 114.554 -0.009 0.000 2.684 19 T HA -0.189 4.161 4.350 0.000 0.000 0.267 19 T C 1.828 176.534 174.700 0.010 0.000 1.036 19 T CA 1.557 63.661 62.100 0.007 0.000 1.148 19 T CB -0.131 68.745 68.868 0.014 0.000 0.863 19 T HN 0.346 nan 8.240 nan 0.000 0.436 20 Q N 0.872 120.675 119.800 0.005 0.000 2.084 20 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 20 Q C 2.292 178.295 176.000 0.006 0.000 0.978 20 Q CA 1.403 57.210 55.803 0.006 0.000 0.844 20 Q CB -0.558 28.181 28.738 0.003 0.000 0.898 20 Q HN 0.670 nan 8.270 nan 0.000 0.426 21 Q N 0.078 119.876 119.800 -0.003 0.000 2.084 21 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 21 Q C 2.083 178.087 176.000 0.007 0.000 0.978 21 Q CA 1.104 56.903 55.803 -0.007 0.000 0.844 21 Q CB -0.071 28.650 28.738 -0.027 0.000 0.898 21 Q HN 0.368 nan 8.270 nan 0.000 0.426 22 I N 0.501 121.077 120.570 0.011 0.000 2.179 22 I HA -0.309 3.861 4.170 0.000 0.000 0.242 22 I C 2.243 178.410 176.117 0.084 0.000 1.088 22 I CA 0.984 62.320 61.300 0.060 0.000 1.357 22 I CB -0.216 37.819 38.000 0.058 0.000 1.051 22 I HN 0.276 nan 8.210 nan 0.000 0.409 23 L N 0.226 121.480 121.223 0.051 0.000 2.083 23 L HA -0.250 4.090 4.340 0.000 0.000 0.209 23 L C 2.212 179.104 176.870 0.036 0.000 1.083 23 L CA 1.611 56.476 54.840 0.042 0.000 0.752 23 L CB -0.694 41.382 42.059 0.029 0.000 0.899 23 L HN 0.317 nan 8.230 nan 0.000 0.433 24 D N -0.212 120.207 120.400 0.031 0.000 2.117 24 D HA -0.155 4.485 4.640 0.000 0.000 0.197 24 D C 2.100 178.419 176.300 0.033 0.000 0.987 24 D CA 0.973 54.987 54.000 0.024 0.000 0.829 24 D CB 0.201 41.011 40.800 0.016 0.000 0.961 24 D HN 0.008 nan 8.370 nan 0.000 0.460 25 V N -0.195 119.752 119.914 0.056 0.000 2.358 25 V HA -0.182 3.938 4.120 0.000 0.000 0.246 25 V C 2.589 178.726 176.094 0.071 0.000 1.047 25 V CA 1.129 63.477 62.300 0.080 0.000 1.035 25 V CB -0.280 31.629 31.823 0.143 0.000 0.658 25 V HN 0.166 nan 8.190 nan 0.000 0.452 26 V N 0.191 120.148 119.914 0.073 0.000 2.332 26 V HA -0.359 3.761 4.120 0.000 0.000 0.248 26 V C 2.510 178.606 176.094 0.004 0.000 1.055 26 V CA 2.518 64.833 62.300 0.025 0.000 1.038 26 V CB -0.725 31.113 31.823 0.024 0.000 0.651 26 V HN 0.668 nan 8.190 nan 0.000 0.450 27 Q N -0.222 119.585 119.800 0.011 0.000 2.084 27 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 27 Q C 2.276 178.276 176.000 -0.001 0.000 0.978 27 Q CA 2.148 57.953 55.803 0.003 0.000 0.844 27 Q CB -0.130 28.612 28.738 0.006 0.000 0.898 27 Q HN 0.734 nan 8.270 nan 0.000 0.426 28 Q N -0.051 119.751 119.800 0.003 0.000 2.050 28 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 28 Q C 2.155 178.148 176.000 -0.011 0.000 0.980 28 Q CA 1.452 57.254 55.803 -0.002 0.000 0.840 28 Q CB -0.229 28.510 28.738 0.002 0.000 0.898 28 Q HN 0.503 nan 8.270 nan 0.000 0.424 29 A N 1.200 124.011 122.820 -0.014 0.000 1.940 29 A HA -0.160 4.160 4.320 0.000 0.000 0.219 29 A C 2.295 179.859 177.584 -0.034 0.000 1.176 29 A CA 1.649 53.666 52.037 -0.032 0.000 0.631 29 A CB -0.768 18.199 19.000 -0.056 0.000 0.814 29 A HN 0.408 nan 8.150 nan 0.000 0.446 30 A N 0.308 123.111 122.820 -0.028 0.000 1.873 30 A HA -0.213 4.107 4.320 0.000 0.000 0.215 30 A C 1.887 179.459 177.584 -0.020 0.000 1.186 30 A CA 1.687 53.709 52.037 -0.025 0.000 0.616 30 A CB -0.857 18.131 19.000 -0.020 0.000 0.823 30 A HN 0.720 nan 8.150 nan 0.000 0.442 31 N N -0.232 118.458 118.700 -0.016 0.000 2.223 31 N HA -0.043 4.697 4.740 0.000 0.000 0.185 31 N C 1.293 176.793 175.510 -0.016 0.000 1.016 31 N CA 1.122 54.164 53.050 -0.013 0.000 0.863 31 N CB -0.202 38.279 38.487 -0.010 0.000 0.983 31 N HN 0.418 nan 8.380 nan 0.000 0.429 32 L N 0.384 121.595 121.223 -0.019 0.000 2.558 32 L HA 0.151 4.491 4.340 0.000 0.000 0.225 32 L C 0.485 177.341 176.870 -0.023 0.000 1.128 32 L CA -0.067 54.760 54.840 -0.021 0.000 0.868 32 L CB -0.112 41.933 42.059 -0.023 0.000 1.006 32 L HN 0.211 nan 8.230 nan 0.000 0.454 33 R N 1.576 122.061 120.500 -0.025 0.000 3.267 33 R HA -0.242 4.098 4.340 0.000 0.000 0.254 33 R C 0.272 176.552 176.300 -0.033 0.000 0.993 33 R CA 0.558 56.641 56.100 -0.027 0.000 0.670 33 R CB -1.826 28.462 30.300 -0.021 0.000 1.125 33 R HN 0.480 nan 8.270 nan 0.000 0.434 34 Q N 1.056 120.831 119.800 -0.042 0.000 2.182 34 Q HA 0.323 4.663 4.340 0.000 0.000 0.305 34 Q C -1.288 174.666 176.000 -0.076 0.000 0.880 34 Q CA -0.551 55.221 55.803 -0.053 0.000 1.131 34 Q CB 0.549 29.256 28.738 -0.052 0.000 1.237 34 Q HN 0.370 nan 8.270 nan 0.000 0.447 35 L N 0.034 121.215 121.223 -0.070 0.000 2.493 35 L HA 0.535 4.875 4.340 0.000 0.000 0.265 35 L C -1.910 174.919 176.870 -0.068 0.000 0.954 35 L CA -0.348 54.441 54.840 -0.085 0.000 0.844 35 L CB 1.721 43.735 42.059 -0.076 0.000 1.302 35 L HN -0.171 nan 8.230 nan 0.000 0.405 36 K N 4.342 124.696 120.400 -0.077 0.000 2.259 36 K HA 0.612 4.932 4.320 0.000 0.000 0.252 36 K C -1.179 175.387 176.600 -0.057 0.000 0.936 36 K CA -0.781 55.471 56.287 -0.057 0.000 0.810 36 K CB 2.314 34.783 32.500 -0.051 0.000 1.143 36 K HN 0.573 nan 8.250 nan 0.000 0.427 37 K N 0.329 120.706 120.400 -0.039 0.000 2.318 37 K HA 0.759 5.079 4.320 0.000 0.000 0.249 37 K C 0.111 176.698 176.600 -0.021 0.000 0.942 37 K CA -0.974 55.292 56.287 -0.033 0.000 0.808 37 K CB 2.019 34.503 32.500 -0.026 0.000 1.189 37 K HN 0.692 nan 8.250 nan 0.000 0.428 38 G N 0.009 108.799 108.800 -0.017 0.000 2.650 38 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 38 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 38 G C 0.452 175.354 174.900 0.003 0.000 1.205 38 G CA -0.305 44.793 45.100 -0.003 0.000 0.781 38 G HN 0.662 nan 8.290 nan 0.000 0.648 39 A N 1.003 123.838 122.820 0.025 0.000 1.902 39 A HA -0.069 4.251 4.320 0.000 0.000 0.217 39 A C 2.306 179.943 177.584 0.088 0.000 1.181 39 A CA 2.453 54.525 52.037 0.059 0.000 0.623 39 A CB -0.448 18.620 19.000 0.114 0.000 0.818 39 A HN 0.833 nan 8.150 nan 0.000 0.443 40 N N 0.307 119.043 118.700 0.059 0.000 2.058 40 N HA -0.131 4.609 4.740 0.000 0.000 0.191 40 N C 1.558 177.086 175.510 0.030 0.000 1.037 40 N CA 1.508 54.583 53.050 0.043 0.000 0.848 40 N CB -0.475 38.022 38.487 0.017 0.000 1.021 40 N HN 0.475 nan 8.380 nan 0.000 0.422 41 E N 1.069 121.277 120.200 0.013 0.000 2.110 41 E HA -0.052 4.298 4.350 0.000 0.000 0.193 41 E C 1.940 178.537 176.600 -0.006 0.000 0.988 41 E CA 0.816 57.215 56.400 -0.001 0.000 0.804 41 E CB -0.362 29.331 29.700 -0.011 0.000 0.745 41 E HN 0.346 nan 8.360 nan 0.000 0.458 42 A N 1.015 123.831 122.820 -0.008 0.000 1.883 42 A HA -0.189 4.131 4.320 0.000 0.000 0.217 42 A C 2.489 180.070 177.584 -0.005 0.000 1.186 42 A CA 2.235 54.257 52.037 -0.026 0.000 0.624 42 A CB -1.047 17.923 19.000 -0.049 0.000 0.822 42 A HN 0.252 nan 8.150 nan 0.000 0.444 43 T N 0.184 114.764 114.554 0.043 0.000 2.665 43 T HA -0.183 4.167 4.350 0.000 0.000 0.268 43 T C 1.906 176.629 174.700 0.038 0.000 1.035 43 T CA 1.862 64.010 62.100 0.079 0.000 1.151 43 T CB -0.267 68.699 68.868 0.164 0.000 0.862 43 T HN 0.568 nan 8.240 nan 0.000 0.438 44 K N 0.752 121.166 120.400 0.023 0.000 2.097 44 K HA -0.116 4.204 4.320 0.000 0.000 0.206 44 K C 2.771 179.372 176.600 0.003 0.000 1.049 44 K CA 1.745 58.038 56.287 0.010 0.000 0.933 44 K CB -0.496 32.006 32.500 0.004 0.000 0.717 44 K HN 0.564 nan 8.250 nan 0.000 0.442 45 T N 0.243 114.794 114.554 -0.005 0.000 2.788 45 T HA -0.117 4.233 4.350 0.000 0.000 0.268 45 T C 2.011 176.709 174.700 -0.004 0.000 1.044 45 T CA 0.948 63.041 62.100 -0.011 0.000 1.139 45 T CB -0.429 68.421 68.868 -0.029 0.000 0.867 45 T HN 0.071 nan 8.240 nan 0.000 0.454 46 L N 1.199 122.422 121.223 -0.001 0.000 2.056 46 L HA -0.010 4.330 4.340 0.000 0.000 0.207 46 L C 2.804 179.682 176.870 0.012 0.000 1.078 46 L CA 1.610 56.454 54.840 0.006 0.000 0.749 46 L CB -0.753 41.307 42.059 0.002 0.000 0.901 46 L HN 0.371 nan 8.230 nan 0.000 0.433 47 N N -0.199 118.510 118.700 0.014 0.000 2.223 47 N HA -0.160 4.580 4.740 0.000 0.000 0.185 47 N C 1.677 177.193 175.510 0.010 0.000 1.016 47 N CA 0.798 53.856 53.050 0.014 0.000 0.863 47 N CB 0.009 38.504 38.487 0.014 0.000 0.983 47 N HN 0.302 nan 8.380 nan 0.000 0.429 48 R N -0.065 120.439 120.500 0.008 0.000 2.300 48 R HA 0.101 4.441 4.340 0.000 0.000 0.199 48 R C 0.889 177.194 176.300 0.009 0.000 0.920 48 R CA 0.359 56.463 56.100 0.006 0.000 1.046 48 R CB 0.453 30.755 30.300 0.003 0.000 0.984 48 R HN 0.154 nan 8.270 nan 0.000 0.493 49 G N 2.363 111.169 108.800 0.011 0.000 2.221 49 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 49 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 49 G C 0.494 175.404 174.900 0.017 0.000 1.041 49 G CA 0.574 45.684 45.100 0.016 0.000 0.807 49 G HN 0.550 nan 8.290 nan 0.000 0.502 50 I N -2.372 118.204 120.570 0.009 0.000 3.927 50 I HA 0.592 4.762 4.170 0.000 0.000 0.332 50 I C 0.561 176.676 176.117 -0.002 0.000 1.485 50 I CA 0.026 61.330 61.300 0.006 0.000 1.131 50 I CB 0.842 38.841 38.000 -0.001 0.000 1.092 50 I HN 0.129 nan 8.210 nan 0.000 0.410 51 S N 1.497 117.198 115.700 0.001 0.000 2.438 51 S HA 0.269 4.739 4.470 0.000 0.000 0.293 51 S C 1.064 175.681 174.600 0.029 0.000 1.141 51 S CA -0.406 57.786 58.200 -0.013 0.000 1.080 51 S CB 0.923 64.114 63.200 -0.016 0.000 0.978 51 S HN 0.280 nan 8.310 nan 0.000 0.479 52 E N 3.478 123.691 120.200 0.021 0.000 2.028 52 E HA 0.096 4.446 4.350 0.000 0.000 0.190 52 E C 0.220 176.979 176.600 0.265 0.000 0.984 52 E CA 1.133 57.617 56.400 0.140 0.000 0.800 52 E CB 0.001 29.796 29.700 0.159 0.000 0.758 52 E HN 0.754 nan 8.360 nan 0.000 0.448 53 F N -1.861 118.108 119.950 0.031 0.000 2.713 53 F HA 0.533 5.060 4.527 0.000 0.000 0.311 53 F C -0.985 174.818 175.800 0.005 0.000 1.141 53 F CA -1.328 56.686 58.000 0.023 0.000 0.939 53 F CB 0.998 40.007 39.000 0.016 0.000 1.325 53 F HN -0.365 nan 8.300 nan 0.000 0.453 54 I N 3.113 123.794 120.570 0.184 0.000 2.404 54 I HA 0.481 4.652 4.170 0.000 0.000 0.293 54 I C -0.714 175.460 176.117 0.094 0.000 0.992 54 I CA -0.822 60.499 61.300 0.036 0.000 1.149 54 I CB 1.610 39.623 38.000 0.022 0.000 1.315 54 I HN 0.538 nan 8.210 nan 0.000 0.446 55 I N 6.705 127.266 120.570 -0.015 0.000 2.433 55 I HA 0.511 4.681 4.170 0.000 0.000 0.292 55 I C -0.077 175.954 176.117 -0.142 0.000 1.001 55 I CA -0.198 61.087 61.300 -0.025 0.000 1.119 55 I CB 1.682 39.703 38.000 0.035 0.000 1.289 55 I HN 0.369 nan 8.210 nan 0.000 0.438 56 M N 3.985 123.425 119.600 -0.267 0.000 2.572 56 M HA 0.745 5.225 4.480 0.000 0.000 0.299 56 M C -0.705 175.543 176.300 -0.086 0.000 1.205 56 M CA -0.765 54.340 55.300 -0.325 0.000 0.876 56 M CB 2.417 34.517 32.600 -0.834 0.000 1.728 56 M HN 0.658 nan 8.290 nan 0.000 0.458 57 A N 1.068 123.930 122.820 0.070 0.000 2.289 57 A HA 0.692 5.012 4.320 0.000 0.000 0.298 57 A C 0.759 178.543 177.584 0.332 0.000 1.208 57 A CA -0.278 51.863 52.037 0.174 0.000 0.845 57 A CB 0.539 19.599 19.000 0.101 0.000 1.125 57 A HN 1.016 nan 8.150 nan 0.000 0.517 58 A N 2.118 125.134 122.820 0.328 0.000 2.119 58 A HA -0.011 4.309 4.320 0.000 0.000 0.217 58 A C 1.104 178.745 177.584 0.096 0.000 1.153 58 A CA 1.556 53.718 52.037 0.207 0.000 0.692 58 A CB -0.225 18.837 19.000 0.104 0.000 0.799 58 A HN 0.810 nan 8.150 nan 0.000 0.458 59 D N -1.405 119.054 120.400 0.098 0.000 2.388 59 D HA 0.070 4.710 4.640 0.000 0.000 0.221 59 D C 0.342 176.682 176.300 0.067 0.000 1.133 59 D CA -0.465 53.572 54.000 0.063 0.000 0.831 59 D CB -1.590 39.239 40.800 0.048 0.000 0.962 59 D HN 0.182 nan 8.370 nan 0.000 0.502 60 C N 1.162 120.519 119.300 0.095 0.000 2.590 60 C HA 0.304 4.764 4.460 0.000 0.000 0.411 60 C C 0.144 175.174 174.990 0.067 0.000 1.420 60 C CA 0.101 59.171 59.018 0.087 0.000 1.643 60 C CB -1.147 26.664 27.740 0.119 0.000 2.528 60 C HN 0.371 nan 8.230 nan 0.000 0.606 61 E N 5.924 126.154 120.200 0.051 0.000 2.260 61 E HA 0.598 4.948 4.350 0.000 0.000 0.266 61 E C -2.173 174.449 176.600 0.036 0.000 0.887 61 E CA -1.016 55.408 56.400 0.040 0.000 0.777 61 E CB 1.191 30.909 29.700 0.031 0.000 1.205 61 E HN 0.751 nan 8.360 nan 0.000 0.414 62 P HA 0.195 nan 4.420 nan 0.000 0.277 62 P C 0.591 177.922 177.300 0.052 0.000 1.240 62 P CA -0.486 62.637 63.100 0.038 0.000 0.798 62 P CB 1.035 32.754 31.700 0.032 0.000 0.979 63 I N 1.228 121.829 120.570 0.053 0.000 2.567 63 I HA -0.205 3.965 4.170 0.000 0.000 0.257 63 I C 1.658 177.827 176.117 0.087 0.000 1.184 63 I CA 1.458 62.803 61.300 0.074 0.000 1.451 63 I CB -0.406 37.626 38.000 0.052 0.000 1.089 63 I HN 0.325 nan 8.210 nan 0.000 0.441 64 E N -0.234 120.008 120.200 0.069 0.000 2.204 64 E HA -0.176 4.174 4.350 0.000 0.000 0.195 64 E C 2.377 179.035 176.600 0.097 0.000 0.990 64 E CA 1.103 57.548 56.400 0.074 0.000 0.821 64 E CB -0.541 29.190 29.700 0.050 0.000 0.750 64 E HN 0.443 nan 8.360 nan 0.000 0.477 65 I N 0.520 121.146 120.570 0.092 0.000 2.423 65 I HA -0.166 4.004 4.170 0.000 0.000 0.254 65 I C 1.422 177.649 176.117 0.184 0.000 1.151 65 I CA 1.151 62.515 61.300 0.107 0.000 1.421 65 I CB -0.430 37.617 38.000 0.078 0.000 1.079 65 I HN 0.326 nan 8.210 nan 0.000 0.431 66 L N -2.848 118.472 121.223 0.160 0.000 2.858 66 L HA 0.427 4.767 4.340 0.000 0.000 0.251 66 L C 1.604 178.494 176.870 0.033 0.000 1.149 66 L CA 0.897 55.795 54.840 0.097 0.000 0.955 66 L CB -0.961 41.130 42.059 0.054 0.000 1.289 66 L HN 0.116 nan 8.230 nan 0.000 0.542 67 L N 1.026 122.335 121.223 0.143 0.000 2.265 67 L HA -0.132 4.208 4.340 0.000 0.000 0.215 67 L C 2.900 179.804 176.870 0.057 0.000 1.117 67 L CA 1.243 56.147 54.840 0.108 0.000 0.782 67 L CB -0.884 41.241 42.059 0.110 0.000 0.914 67 L HN 0.617 nan 8.230 nan 0.000 0.441 68 H N -0.470 118.602 119.070 0.002 0.000 2.495 68 H HA -0.065 4.491 4.556 0.000 0.000 0.287 68 H C 2.065 177.358 175.328 -0.058 0.000 1.033 68 H CA 0.682 56.717 56.048 -0.022 0.000 1.307 68 H CB -0.481 29.271 29.762 -0.017 0.000 1.401 68 H HN 0.345 nan 8.280 nan 0.000 0.555 69 L N 0.729 121.578 121.223 -0.623 0.000 2.027 69 L HA -0.053 4.287 4.340 0.000 0.000 0.206 69 L C -0.223 176.391 176.870 -0.427 0.000 1.074 69 L CA 1.089 55.620 54.840 -0.515 0.000 0.745 69 L CB -1.450 40.311 42.059 -0.496 0.000 0.898 69 L HN 0.285 nan 8.230 nan 0.000 0.433 70 P HA -0.223 nan 4.420 nan 0.000 0.216 70 P C 1.796 178.838 177.300 -0.429 0.000 1.153 70 P CA 1.321 63.939 63.100 -0.803 0.000 0.858 70 P CB 0.063 31.521 31.700 -0.404 0.000 0.789 71 L N -1.303 119.803 121.223 -0.194 0.000 2.017 71 L HA -0.134 4.206 4.340 0.000 0.000 0.208 71 L C 2.157 178.988 176.870 -0.066 0.000 1.073 71 L CA 1.656 56.449 54.840 -0.079 0.000 0.745 71 L CB -1.241 40.809 42.059 -0.015 0.000 0.894 71 L HN -0.127 nan 8.230 nan 0.000 0.432 72 L N -0.983 120.192 121.223 -0.079 0.000 2.056 72 L HA -0.193 4.147 4.340 0.000 0.000 0.207 72 L C 2.479 179.325 176.870 -0.041 0.000 1.078 72 L CA 1.715 56.533 54.840 -0.038 0.000 0.749 72 L CB -0.841 41.207 42.059 -0.018 0.000 0.901 72 L HN 0.388 nan 8.230 nan 0.000 0.433 73 C N -0.326 118.915 119.300 -0.099 0.000 2.429 73 C HA -0.115 4.345 4.460 0.000 0.000 0.277 73 C C 2.628 177.657 174.990 0.065 0.000 1.262 73 C CA 0.600 59.608 59.018 -0.015 0.000 1.733 73 C CB -0.810 26.914 27.740 -0.027 0.000 2.010 73 C HN 0.542 nan 8.230 nan 0.000 0.483 74 E N 0.752 120.977 120.200 0.042 0.000 2.077 74 E HA -0.232 4.118 4.350 0.000 0.000 0.193 74 E C 1.610 178.249 176.600 0.064 0.000 0.989 74 E CA 1.690 58.151 56.400 0.102 0.000 0.800 74 E CB -0.554 29.206 29.700 0.100 0.000 0.746 74 E HN 0.707 nan 8.360 nan 0.000 0.452 75 D N 0.496 120.916 120.400 0.035 0.000 2.144 75 D HA -0.128 4.512 4.640 0.000 0.000 0.199 75 D C 1.445 177.765 176.300 0.033 0.000 0.984 75 D CA 1.044 55.062 54.000 0.030 0.000 0.834 75 D CB 0.249 41.062 40.800 0.020 0.000 0.955 75 D HN -0.122 nan 8.370 nan 0.000 0.465 76 K N 0.150 120.572 120.400 0.037 0.000 2.374 76 K HA 0.051 4.371 4.320 0.000 0.000 0.196 76 K C 0.353 176.982 176.600 0.048 0.000 1.023 76 K CA 0.029 56.339 56.287 0.037 0.000 1.103 76 K CB -0.024 32.495 32.500 0.032 0.000 0.848 76 K HN 0.144 nan 8.250 nan 0.000 0.528 77 N N 0.916 119.653 118.700 0.062 0.000 2.714 77 N HA -0.175 4.565 4.740 0.000 0.000 0.252 77 N C -1.397 174.160 175.510 0.079 0.000 1.014 77 N CA 0.301 53.393 53.050 0.069 0.000 0.735 77 N CB -1.202 37.312 38.487 0.045 0.000 0.924 77 N HN -0.117 nan 8.380 nan 0.000 0.540 78 V N 1.144 121.124 119.914 0.110 0.000 2.459 78 V HA 0.531 4.651 4.120 0.000 0.000 0.295 78 V C -1.857 174.353 176.094 0.193 0.000 1.029 78 V CA -1.529 60.849 62.300 0.130 0.000 0.874 78 V CB 1.811 33.701 31.823 0.112 0.000 0.985 78 V HN 0.162 nan 8.190 nan 0.000 0.438 79 P HA 0.271 nan 4.420 nan 0.000 0.271 79 P C -1.447 175.968 177.300 0.192 0.000 1.216 79 P CA 0.155 63.310 63.100 0.091 0.000 0.776 79 P CB 0.159 31.867 31.700 0.013 0.000 0.881 80 Y N 0.454 120.769 120.300 0.024 0.000 2.562 80 Y HA 0.840 5.390 4.550 0.000 0.000 0.345 80 Y C -1.476 174.396 175.900 -0.047 0.000 1.045 80 Y CA -1.563 56.534 58.100 -0.005 0.000 1.028 80 Y CB 1.098 39.531 38.460 -0.045 0.000 1.297 80 Y HN 0.300 nan 8.280 nan 0.000 0.463 81 V N 3.144 123.049 119.914 -0.014 0.000 3.120 81 V HA 0.594 4.714 4.120 0.000 0.000 0.303 81 V C -1.892 174.138 176.094 -0.108 0.000 1.238 81 V CA -1.212 61.046 62.300 -0.070 0.000 1.008 81 V CB 2.189 33.957 31.823 -0.091 0.000 1.064 81 V HN 0.749 nan 8.190 nan 0.000 0.434 82 F N 3.666 123.622 119.950 0.010 0.000 2.425 82 F HA 0.744 5.271 4.527 -0.000 0.000 0.331 82 F C 0.210 176.014 175.800 0.007 0.000 1.085 82 F CA -0.481 57.536 58.000 0.029 0.000 1.028 82 F CB 2.007 41.029 39.000 0.036 0.000 1.177 82 F HN 0.309 nan 8.300 nan 0.000 0.487 83 V N 3.985 124.013 119.914 0.191 0.000 2.769 83 V HA 0.310 4.430 4.120 0.000 0.000 0.312 83 V C -1.824 174.347 176.094 0.128 0.000 1.061 83 V CA -1.925 60.444 62.300 0.115 0.000 0.931 83 V CB 2.465 34.330 31.823 0.071 0.000 1.010 83 V HN 0.492 nan 8.190 nan 0.000 0.433 84 P HA -0.036 nan 4.420 nan 0.000 0.219 84 P C 0.137 177.479 177.300 0.070 0.000 1.150 84 P CA 0.935 64.079 63.100 0.073 0.000 0.814 84 P CB 0.281 32.008 31.700 0.046 0.000 0.787 85 S N -0.733 115.004 115.700 0.061 0.000 2.659 85 S HA 0.268 4.738 4.470 0.000 0.000 0.312 85 S C 1.228 175.856 174.600 0.048 0.000 1.114 85 S CA -0.871 57.359 58.200 0.049 0.000 1.063 85 S CB 0.680 63.901 63.200 0.035 0.000 0.996 85 S HN -0.014 nan 8.310 nan 0.000 0.478 86 R N 3.475 124.004 120.500 0.049 0.000 2.096 86 R HA -0.028 4.312 4.340 0.000 0.000 0.235 86 R C 1.342 177.659 176.300 0.028 0.000 1.127 86 R CA 1.499 57.623 56.100 0.040 0.000 0.968 86 R CB -1.018 29.308 30.300 0.042 0.000 0.861 86 R HN 0.479 nan 8.270 nan 0.000 0.440 87 V N 1.940 121.870 119.914 0.026 0.000 2.295 87 V HA -0.243 3.877 4.120 0.000 0.000 0.246 87 V C 2.765 178.870 176.094 0.018 0.000 1.049 87 V CA 2.103 64.415 62.300 0.020 0.000 1.024 87 V CB -0.708 31.125 31.823 0.018 0.000 0.648 87 V HN 0.587 nan 8.190 nan 0.000 0.447 88 A N -0.550 122.282 122.820 0.021 0.000 1.930 88 A HA -0.156 4.164 4.320 0.000 0.000 0.217 88 A C 2.126 179.721 177.584 0.019 0.000 1.175 88 A CA 1.814 53.862 52.037 0.020 0.000 0.627 88 A CB -0.523 18.490 19.000 0.022 0.000 0.815 88 A HN 0.435 nan 8.150 nan 0.000 0.443 89 L N 0.195 121.432 121.223 0.022 0.000 2.046 89 L HA -0.019 4.321 4.340 0.000 0.000 0.208 89 L C 2.396 179.272 176.870 0.010 0.000 1.077 89 L CA 2.255 57.105 54.840 0.018 0.000 0.747 89 L CB -1.167 40.903 42.059 0.019 0.000 0.896 89 L HN 0.305 nan 8.230 nan 0.000 0.432 90 G N -1.000 107.806 108.800 0.010 0.000 2.421 90 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 90 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 90 G C 1.816 176.719 174.900 0.004 0.000 1.171 90 G CA 0.791 45.895 45.100 0.006 0.000 0.775 90 G HN 0.395 nan 8.290 nan 0.000 0.543 91 R N 0.498 121.002 120.500 0.007 0.000 2.083 91 R HA -0.057 4.283 4.340 0.000 0.000 0.237 91 R C 2.893 179.196 176.300 0.004 0.000 1.137 91 R CA 1.637 57.740 56.100 0.006 0.000 0.951 91 R CB -0.435 29.870 30.300 0.008 0.000 0.851 91 R HN 0.292 nan 8.270 nan 0.000 0.434 92 A N 0.051 122.875 122.820 0.007 0.000 1.940 92 A HA -0.186 4.134 4.320 0.000 0.000 0.219 92 A C 2.288 179.872 177.584 -0.000 0.000 1.176 92 A CA 1.615 53.656 52.037 0.006 0.000 0.631 92 A CB -0.796 18.212 19.000 0.013 0.000 0.814 92 A HN 0.602 nan 8.150 nan 0.000 0.446 93 C N -1.274 118.024 119.300 -0.004 0.000 2.491 93 C HA 0.359 4.819 4.460 0.000 0.000 0.277 93 C C 2.051 177.035 174.990 -0.010 0.000 1.455 93 C CA 0.454 59.465 59.018 -0.012 0.000 1.758 93 C CB -1.386 26.345 27.740 -0.014 0.000 1.745 93 C HN 1.104 nan 8.230 nan 0.000 0.558 94 G N 0.396 109.193 108.800 -0.006 0.000 2.143 94 G HA2 -0.183 3.777 3.960 0.000 0.000 0.249 94 G HA3 -0.183 3.777 3.960 0.000 0.000 0.249 94 G C 0.111 175.008 174.900 -0.004 0.000 0.981 94 G CA 0.564 45.661 45.100 -0.005 0.000 0.665 94 G HN 1.016 nan 8.290 nan 0.000 0.528 95 V N -2.020 117.892 119.914 -0.003 0.000 2.881 95 V HA 0.903 5.023 4.120 0.000 0.000 0.316 95 V C 1.217 177.311 176.094 0.000 0.000 1.070 95 V CA 0.459 62.758 62.300 -0.002 0.000 0.976 95 V CB 1.667 33.488 31.823 -0.003 0.000 1.038 95 V HN 0.956 nan 8.190 nan 0.000 0.446 96 S N 0.769 116.470 115.700 0.001 0.000 2.593 96 S HA 0.165 4.635 4.470 0.000 0.000 0.217 96 S C 0.677 175.279 174.600 0.004 0.000 0.966 96 S CA -0.121 58.081 58.200 0.002 0.000 0.914 96 S CB -0.529 62.673 63.200 0.002 0.000 0.776 96 S HN 1.006 nan 8.310 nan 0.000 0.523 97 R N 0.888 121.391 120.500 0.004 0.000 2.787 97 R HA 0.693 5.033 4.340 0.000 0.000 0.271 97 R C -3.151 173.154 176.300 0.008 0.000 0.993 97 R CA -2.360 53.744 56.100 0.006 0.000 0.993 97 R CB -0.125 30.179 30.300 0.005 0.000 1.155 97 R HN -0.034 nan 8.270 nan 0.000 0.486 98 P HA 0.018 nan 4.420 nan 0.000 0.269 98 P C -0.726 176.582 177.300 0.013 0.000 1.209 98 P CA -0.297 62.812 63.100 0.014 0.000 0.776 98 P CB 0.906 32.617 31.700 0.018 0.000 0.876 99 V N 4.045 123.967 119.914 0.013 0.000 2.540 99 V HA 0.159 4.279 4.120 0.000 0.000 0.302 99 V C 1.323 177.425 176.094 0.014 0.000 1.035 99 V CA -0.382 61.924 62.300 0.009 0.000 0.873 99 V CB 1.452 33.275 31.823 -0.001 0.000 0.992 99 V HN 0.479 nan 8.190 nan 0.000 0.428 100 I N 1.750 122.329 120.570 0.016 0.000 3.941 100 I HA 0.775 4.945 4.170 0.000 0.000 0.321 100 I C 0.663 176.779 176.117 -0.002 0.000 1.284 100 I CA 0.346 61.661 61.300 0.026 0.000 1.226 100 I CB 0.292 38.318 38.000 0.045 0.000 1.045 100 I HN 0.488 nan 8.210 nan 0.000 0.420 101 A N 0.760 123.567 122.820 -0.021 0.000 2.547 101 A HA 0.939 5.259 4.320 0.000 0.000 0.297 101 A C -1.036 176.514 177.584 -0.056 0.000 1.056 101 A CA 0.010 52.012 52.037 -0.057 0.000 0.688 101 A CB 1.078 20.040 19.000 -0.064 0.000 1.282 101 A HN 0.528 nan 8.150 nan 0.000 0.400 102 A N 0.362 123.134 122.820 -0.080 0.000 2.539 102 A HA 0.920 5.240 4.320 0.000 0.000 0.296 102 A C -0.538 176.964 177.584 -0.137 0.000 1.073 102 A CA -0.055 51.926 52.037 -0.093 0.000 0.700 102 A CB 1.637 20.585 19.000 -0.086 0.000 1.296 102 A HN 1.963 nan 8.150 nan 0.000 0.405 103 S N 1.171 116.778 115.700 -0.154 0.000 2.647 103 S HA 0.602 5.072 4.470 0.000 0.000 0.300 103 S C -0.831 173.618 174.600 -0.252 0.000 1.129 103 S CA -0.487 57.593 58.200 -0.200 0.000 1.029 103 S CB 0.226 63.352 63.200 -0.124 0.000 1.007 103 S HN 0.537 nan 8.310 nan 0.000 0.484 104 I N 5.254 125.566 120.570 -0.430 0.000 2.352 104 I HA 0.223 4.393 4.170 0.000 0.000 0.290 104 I C 1.010 176.987 176.117 -0.234 0.000 1.036 104 I CA -0.328 60.739 61.300 -0.389 0.000 1.336 104 I CB 1.310 38.919 38.000 -0.653 0.000 1.407 104 I HN 0.664 nan 8.210 nan 0.000 0.497 105 T N 1.312 115.785 114.554 -0.135 0.000 2.902 105 T HA 0.266 4.616 4.350 0.000 0.000 0.280 105 T C 0.274 174.951 174.700 -0.039 0.000 0.992 105 T CA -0.719 61.337 62.100 -0.073 0.000 1.015 105 T CB 1.251 70.085 68.868 -0.056 0.000 1.044 105 T HN 0.447 nan 8.240 nan 0.000 0.520 106 T N 2.986 117.534 114.554 -0.010 0.000 2.888 106 T HA 0.241 4.591 4.350 0.000 0.000 0.301 106 T C 0.145 174.847 174.700 0.003 0.000 1.001 106 T CA -0.043 62.067 62.100 0.016 0.000 1.147 106 T CB -0.485 68.401 68.868 0.030 0.000 0.931 106 T HN 0.780 nan 8.240 nan 0.000 0.541 107 N N 2.354 121.056 118.700 0.003 0.000 2.875 107 N HA 0.075 4.815 4.740 0.000 0.000 0.253 107 N C -0.578 174.927 175.510 -0.009 0.000 1.296 107 N CA -0.408 52.639 53.050 -0.006 0.000 0.816 107 N CB 0.944 39.418 38.487 -0.021 0.000 1.504 107 N HN 0.307 nan 8.380 nan 0.000 0.582 108 D N 2.013 122.422 120.400 0.014 0.000 2.350 108 D HA 0.012 4.652 4.640 0.000 0.000 0.216 108 D C 1.364 177.664 176.300 -0.001 0.000 0.968 108 D CA 0.624 54.638 54.000 0.024 0.000 0.894 108 D CB 0.309 41.143 40.800 0.056 0.000 0.909 108 D HN 0.589 nan 8.370 nan 0.000 0.520 109 A N -0.027 122.787 122.820 -0.010 0.000 2.460 109 A HA 0.153 4.473 4.320 0.000 0.000 0.258 109 A C 0.973 178.539 177.584 -0.030 0.000 1.300 109 A CA -0.250 51.778 52.037 -0.015 0.000 0.913 109 A CB 0.063 19.058 19.000 -0.008 0.000 1.031 109 A HN 0.051 nan 8.150 nan 0.000 0.512 110 S N 0.105 115.776 115.700 -0.047 0.000 2.549 110 S HA 0.334 4.804 4.470 0.000 0.000 0.286 110 S C 1.444 176.008 174.600 -0.059 0.000 1.314 110 S CA 0.146 58.313 58.200 -0.056 0.000 1.062 110 S CB 0.821 63.977 63.200 -0.073 0.000 0.865 110 S HN 0.867 nan 8.310 nan 0.000 0.498 111 A N 4.499 127.292 122.820 -0.044 0.000 2.125 111 A HA 0.034 4.354 4.320 0.000 0.000 0.219 111 A C 1.547 179.102 177.584 -0.047 0.000 1.156 111 A CA 1.397 53.411 52.037 -0.039 0.000 0.671 111 A CB -0.748 18.236 19.000 -0.027 0.000 0.794 111 A HN 1.090 nan 8.150 nan 0.000 0.459 112 I N -4.917 115.617 120.570 -0.060 0.000 3.936 112 I HA 0.329 4.499 4.170 0.000 0.000 0.330 112 I C 1.274 177.322 176.117 -0.115 0.000 1.509 112 I CA -0.062 61.201 61.300 -0.063 0.000 1.126 112 I CB 0.113 38.092 38.000 -0.034 0.000 1.115 112 I HN 0.063 nan 8.210 nan 0.000 0.424 113 K N 2.106 122.401 120.400 -0.176 0.000 2.044 113 K HA -0.221 4.099 4.320 0.000 0.000 0.210 113 K C 2.133 178.446 176.600 -0.477 0.000 1.049 113 K CA 2.884 58.948 56.287 -0.373 0.000 0.927 113 K CB -0.214 32.065 32.500 -0.369 0.000 0.713 113 K HN 0.654 nan 8.250 nan 0.000 0.443 114 T N -1.444 112.964 114.554 -0.242 0.000 2.821 114 T HA -0.146 4.204 4.350 0.000 0.000 0.267 114 T C 1.887 176.555 174.700 -0.054 0.000 1.046 114 T CA 1.182 63.213 62.100 -0.115 0.000 1.139 114 T CB -0.276 68.573 68.868 -0.031 0.000 0.871 114 T HN 0.352 nan 8.240 nan 0.000 0.454 115 Q N 0.507 120.275 119.800 -0.054 0.000 2.124 115 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 115 Q C 2.422 178.426 176.000 0.006 0.000 0.977 115 Q CA 1.418 57.211 55.803 -0.016 0.000 0.850 115 Q CB -0.410 28.323 28.738 -0.007 0.000 0.901 115 Q HN 0.590 nan 8.270 nan 0.000 0.429 116 I N -0.320 120.250 120.570 0.000 0.000 2.202 116 I HA -0.279 3.891 4.170 0.000 0.000 0.242 116 I C 1.821 178.025 176.117 0.145 0.000 1.091 116 I CA 1.040 62.413 61.300 0.122 0.000 1.368 116 I CB -0.263 37.799 38.000 0.104 0.000 1.058 116 I HN 0.188 nan 8.210 nan 0.000 0.410 117 Y N 0.840 121.156 120.300 0.027 0.000 2.274 117 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 117 Y C 2.621 178.487 175.900 -0.057 0.000 1.145 117 Y CA 0.488 58.582 58.100 -0.010 0.000 1.203 117 Y CB -1.332 37.127 38.460 -0.001 0.000 0.984 117 Y HN 0.136 nan 8.280 nan 0.000 0.533 118 A N -0.440 122.434 122.820 0.091 0.000 1.898 118 A HA -0.106 4.214 4.320 0.000 0.000 0.216 118 A C 2.527 180.068 177.584 -0.073 0.000 1.181 118 A CA 1.764 53.806 52.037 0.007 0.000 0.620 118 A CB -1.078 17.921 19.000 -0.002 0.000 0.819 118 A HN 0.222 nan 8.150 nan 0.000 0.442 119 V N 0.064 119.894 119.914 -0.139 0.000 2.358 119 V HA -0.268 3.852 4.120 0.000 0.000 0.246 119 V C 2.454 178.311 176.094 -0.395 0.000 1.047 119 V CA 2.357 64.466 62.300 -0.318 0.000 1.035 119 V CB -0.655 30.854 31.823 -0.523 0.000 0.658 119 V HN 0.549 nan 8.190 nan 0.000 0.452 120 K N -0.124 120.079 120.400 -0.328 0.000 2.032 120 K HA -0.278 4.042 4.320 0.000 0.000 0.209 120 K C 1.958 178.468 176.600 -0.151 0.000 1.048 120 K CA 2.203 58.358 56.287 -0.220 0.000 0.927 120 K CB -0.341 32.145 32.500 -0.024 0.000 0.712 120 K HN 0.519 nan 8.250 nan 0.000 0.441 121 D N 0.488 120.826 120.400 -0.105 0.000 2.097 121 D HA -0.149 4.491 4.640 0.000 0.000 0.195 121 D C 1.818 178.056 176.300 -0.103 0.000 0.989 121 D CA 1.227 55.175 54.000 -0.086 0.000 0.827 121 D CB 0.278 41.045 40.800 -0.056 0.000 0.966 121 D HN -0.035 nan 8.370 nan 0.000 0.456 122 K N 0.174 120.500 120.400 -0.122 0.000 2.032 122 K HA -0.115 4.205 4.320 0.000 0.000 0.209 122 K C 2.310 178.820 176.600 -0.150 0.000 1.048 122 K CA 0.783 56.995 56.287 -0.125 0.000 0.927 122 K CB -0.465 31.957 32.500 -0.129 0.000 0.712 122 K HN 0.384 nan 8.250 nan 0.000 0.441 123 I N 1.017 121.469 120.570 -0.197 0.000 2.179 123 I HA -0.263 3.907 4.170 0.000 0.000 0.242 123 I C 2.155 178.157 176.117 -0.192 0.000 1.088 123 I CA 1.286 62.455 61.300 -0.219 0.000 1.357 123 I CB -0.356 37.489 38.000 -0.258 0.000 1.051 123 I HN 0.210 nan 8.210 nan 0.000 0.409 124 E N 0.402 120.513 120.200 -0.149 0.000 2.130 124 E HA -0.214 4.136 4.350 0.000 0.000 0.196 124 E C 2.102 178.647 176.600 -0.092 0.000 0.998 124 E CA 1.935 58.269 56.400 -0.109 0.000 0.806 124 E CB -0.149 29.503 29.700 -0.080 0.000 0.738 124 E HN 0.465 nan 8.360 nan 0.000 0.459 125 T N 1.079 115.578 114.554 -0.091 0.000 2.788 125 T HA -0.098 4.252 4.350 0.000 0.000 0.268 125 T C 1.830 176.485 174.700 -0.075 0.000 1.044 125 T CA 0.763 62.822 62.100 -0.070 0.000 1.139 125 T CB -0.092 68.737 68.868 -0.064 0.000 0.867 125 T HN 0.114 nan 8.240 nan 0.000 0.454 126 L N 0.341 121.492 121.223 -0.120 0.000 2.141 126 L HA 0.094 4.434 4.340 0.000 0.000 0.209 126 L C 1.811 178.597 176.870 -0.140 0.000 1.094 126 L CA 0.873 55.620 54.840 -0.155 0.000 0.763 126 L CB -0.473 41.435 42.059 -0.251 0.000 0.908 126 L HN 0.239 nan 8.230 nan 0.000 0.437 127 L N 0.004 121.145 121.223 -0.137 0.000 2.660 127 L HA 0.096 4.436 4.340 0.000 0.000 0.238 127 L C -0.066 176.820 176.870 0.026 0.000 1.161 127 L CA -0.333 54.469 54.840 -0.063 0.000 0.937 127 L CB -0.121 41.857 42.059 -0.136 0.000 1.122 127 L HN 0.078 nan 8.230 nan 0.000 0.435 128 I N 0.000 120.584 120.570 0.023 0.000 2.984 128 I HA 0.000 4.170 4.170 0.000 0.000 0.288 128 I CA 0.000 61.321 61.300 0.034 0.000 1.566 128 I CB 0.000 38.040 38.000 0.066 0.000 1.214 128 I HN 0.000 nan 8.210 nan 0.000 0.494