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 1u0s_1_Y DATA FIRST_RESID 2 DATA SEQUENCE GKRVLIVDDA AFMRMMLKDI ITKAGYEVAG EATNGREAVE KYKELKPDIV DATA SEQUENCE TMDITMPEMN GIDAIKEIMK IDPNAKIIVC SAMGQQAMVI EAIKAGAKDF DATA SEQUENCE IVKPFQPSRV VEALNKVS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 K N 0.940 121.321 120.400 -0.032 0.000 2.592 3 K HA 0.287 4.607 4.320 0.000 0.000 0.203 3 K C 0.254 176.924 176.600 0.117 0.000 1.070 3 K CA -0.461 55.829 56.287 0.004 0.000 1.062 3 K CB 1.336 33.659 32.500 -0.295 0.000 0.814 3 K HN 0.161 nan 8.250 nan 0.000 0.502 4 R N 1.255 121.791 120.500 0.060 0.000 2.234 4 R HA 0.341 4.681 4.340 0.000 0.000 0.324 4 R C -0.290 176.033 176.300 0.039 0.000 1.054 4 R CA -0.334 55.788 56.100 0.037 0.000 0.912 4 R CB 1.281 31.575 30.300 -0.010 0.000 1.030 4 R HN -0.191 nan 8.270 nan 0.000 0.455 5 V N 4.794 124.728 119.914 0.034 0.000 2.513 5 V HA 0.313 4.434 4.120 0.000 0.000 0.299 5 V C -0.112 175.978 176.094 -0.006 0.000 1.035 5 V CA -0.882 61.424 62.300 0.010 0.000 0.889 5 V CB 1.980 33.795 31.823 -0.014 0.000 0.988 5 V HN 0.615 nan 8.190 nan 0.000 0.440 6 L N 5.786 127.011 121.223 0.003 0.000 2.265 6 L HA 0.583 4.923 4.340 0.000 0.000 0.289 6 L C -0.793 176.085 176.870 0.015 0.000 1.033 6 L CA -0.403 54.445 54.840 0.013 0.000 0.814 6 L CB 1.046 43.131 42.059 0.044 0.000 1.203 6 L HN 0.593 nan 8.230 nan 0.000 0.423 7 I N 5.710 126.281 120.570 0.001 0.000 2.315 7 I HA 0.249 4.419 4.170 0.000 0.000 0.291 7 I C -0.404 175.723 176.117 0.017 0.000 1.006 7 I CA -0.566 60.730 61.300 -0.007 0.000 1.265 7 I CB 1.665 39.647 38.000 -0.031 0.000 1.387 7 I HN 0.243 nan 8.210 nan 0.000 0.475 8 V N 5.658 125.589 119.914 0.029 0.000 2.350 8 V HA 0.503 4.623 4.120 0.000 0.000 0.285 8 V C -0.523 175.600 176.094 0.049 0.000 1.014 8 V CA -0.350 61.974 62.300 0.040 0.000 0.831 8 V CB 1.384 33.233 31.823 0.044 0.000 1.000 8 V HN 0.695 nan 8.190 nan 0.000 0.433 9 D N 2.642 123.072 120.400 0.050 0.000 2.878 9 D HA 0.117 4.757 4.640 0.000 0.000 0.211 9 D C 0.338 176.670 176.300 0.054 0.000 1.271 9 D CA -0.363 53.675 54.000 0.062 0.000 0.845 9 D CB 2.722 43.575 40.800 0.089 0.000 1.679 9 D HN 0.534 nan 8.370 nan 0.000 0.536 10 D N 2.090 122.520 120.400 0.050 0.000 2.123 10 D HA -0.046 4.594 4.640 0.000 0.000 0.196 10 D C 0.458 176.791 176.300 0.055 0.000 0.992 10 D CA 1.138 55.165 54.000 0.045 0.000 0.833 10 D CB 0.205 41.028 40.800 0.038 0.000 0.954 10 D HN 0.402 nan 8.370 nan 0.000 0.455 11 A N -0.592 122.269 122.820 0.069 0.000 2.354 11 A HA 0.582 4.902 4.320 0.000 0.000 0.281 11 A C 1.292 178.938 177.584 0.103 0.000 1.174 11 A CA 0.309 52.402 52.037 0.093 0.000 0.828 11 A CB 0.746 19.817 19.000 0.117 0.000 1.099 11 A HN 0.299 nan 8.150 nan 0.000 0.516 12 A N 2.716 125.601 122.820 0.108 0.000 1.933 12 A HA -0.077 4.243 4.320 0.000 0.000 0.218 12 A C 1.744 179.413 177.584 0.141 0.000 1.175 12 A CA 1.896 53.995 52.037 0.104 0.000 0.628 12 A CB -0.610 18.447 19.000 0.095 0.000 0.814 12 A HN 1.226 nan 8.150 nan 0.000 0.444 13 F N 0.308 120.283 119.950 0.043 0.000 2.186 13 F HA -0.134 4.393 4.527 0.000 0.000 0.299 13 F C 2.223 178.073 175.800 0.083 0.000 1.090 13 F CA 1.691 59.721 58.000 0.050 0.000 1.307 13 F CB -0.235 38.787 39.000 0.037 0.000 1.019 13 F HN 0.106 nan 8.300 nan 0.000 0.489 14 M N 0.017 119.588 119.600 -0.048 0.000 2.175 14 M HA -0.158 4.322 4.480 0.000 0.000 0.264 14 M C 2.246 178.557 176.300 0.020 0.000 1.063 14 M CA 1.504 56.781 55.300 -0.039 0.000 1.119 14 M CB -0.868 31.793 32.600 0.101 0.000 1.377 14 M HN 0.166 nan 8.290 nan 0.000 0.415 15 R N -0.175 120.330 120.500 0.009 0.000 2.092 15 R HA -0.068 4.272 4.340 0.000 0.000 0.231 15 R C 2.226 178.487 176.300 -0.064 0.000 1.119 15 R CA 1.159 57.251 56.100 -0.015 0.000 0.970 15 R CB -0.373 29.932 30.300 0.008 0.000 0.864 15 R HN 0.401 nan 8.270 nan 0.000 0.440 16 M N 0.100 119.653 119.600 -0.078 0.000 2.117 16 M HA -0.181 4.299 4.480 0.000 0.000 0.262 16 M C 2.067 178.285 176.300 -0.138 0.000 1.065 16 M CA 1.601 56.852 55.300 -0.081 0.000 1.114 16 M CB 0.053 32.636 32.600 -0.029 0.000 1.361 16 M HN 0.084 nan 8.290 nan 0.000 0.408 17 M N 0.122 119.575 119.600 -0.245 0.000 2.175 17 M HA -0.154 4.326 4.480 0.000 0.000 0.264 17 M C 1.662 177.859 176.300 -0.171 0.000 1.063 17 M CA 1.343 56.525 55.300 -0.196 0.000 1.119 17 M CB -0.352 32.120 32.600 -0.213 0.000 1.377 17 M HN 0.255 nan 8.290 nan 0.000 0.415 18 L N -0.295 120.784 121.223 -0.240 0.000 2.109 18 L HA -0.129 4.211 4.340 0.000 0.000 0.207 18 L C 2.014 178.754 176.870 -0.218 0.000 1.086 18 L CA 1.810 56.425 54.840 -0.374 0.000 0.760 18 L CB -0.642 41.154 42.059 -0.439 0.000 0.910 18 L HN 0.219 nan 8.230 nan 0.000 0.437 19 K N -0.794 119.523 120.400 -0.138 0.000 2.057 19 K HA -0.216 4.104 4.320 0.000 0.000 0.207 19 K C 1.790 178.350 176.600 -0.068 0.000 1.049 19 K CA 1.575 57.811 56.287 -0.085 0.000 0.931 19 K CB -0.229 32.240 32.500 -0.052 0.000 0.714 19 K HN 0.268 nan 8.250 nan 0.000 0.440 20 D N 1.013 121.370 120.400 -0.071 0.000 2.097 20 D HA -0.127 4.513 4.640 0.000 0.000 0.195 20 D C 1.734 178.004 176.300 -0.050 0.000 0.989 20 D CA 1.131 55.103 54.000 -0.046 0.000 0.827 20 D CB 0.018 40.795 40.800 -0.037 0.000 0.966 20 D HN 0.091 nan 8.370 nan 0.000 0.456 21 I N 0.174 120.692 120.570 -0.086 0.000 2.179 21 I HA -0.232 3.938 4.170 0.000 0.000 0.242 21 I C 2.417 178.489 176.117 -0.074 0.000 1.088 21 I CA 0.741 61.988 61.300 -0.089 0.000 1.357 21 I CB -0.259 37.650 38.000 -0.151 0.000 1.051 21 I HN 0.114 nan 8.210 nan 0.000 0.409 22 I N 0.394 120.907 120.570 -0.095 0.000 2.163 22 I HA -0.309 3.861 4.170 0.000 0.000 0.243 22 I C 2.561 178.707 176.117 0.047 0.000 1.085 22 I CA 1.755 63.028 61.300 -0.046 0.000 1.347 22 I CB -0.602 37.359 38.000 -0.065 0.000 1.044 22 I HN 0.280 nan 8.210 nan 0.000 0.408 23 T N 0.434 114.997 114.554 0.015 0.000 2.708 23 T HA -0.181 4.169 4.350 0.000 0.000 0.266 23 T C 1.873 176.590 174.700 0.029 0.000 1.037 23 T CA 1.245 63.359 62.100 0.024 0.000 1.146 23 T CB -0.193 68.678 68.868 0.005 0.000 0.865 23 T HN 0.294 nan 8.240 nan 0.000 0.435 24 K N 1.190 121.600 120.400 0.017 0.000 2.209 24 K HA 0.100 4.420 4.320 0.000 0.000 0.204 24 K C 2.182 178.803 176.600 0.036 0.000 1.048 24 K CA 0.982 57.279 56.287 0.018 0.000 0.940 24 K CB -0.108 32.396 32.500 0.007 0.000 0.729 24 K HN 0.273 nan 8.250 nan 0.000 0.451 25 A N 0.204 123.064 122.820 0.067 0.000 2.251 25 A HA 0.228 4.548 4.320 0.000 0.000 0.209 25 A C 1.316 179.011 177.584 0.186 0.000 1.187 25 A CA 0.689 52.804 52.037 0.129 0.000 0.823 25 A CB -0.241 18.841 19.000 0.137 0.000 0.846 25 A HN 0.389 nan 8.150 nan 0.000 0.486 26 G N -2.417 106.441 108.800 0.097 0.000 2.157 26 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 26 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 26 G C 0.017 174.854 174.900 -0.105 0.000 0.979 26 G CA 0.512 45.602 45.100 -0.017 0.000 0.650 26 G HN 0.431 nan 8.290 nan 0.000 0.529 27 Y N 0.292 120.571 120.300 -0.035 0.000 2.480 27 Y HA 0.695 5.245 4.550 0.000 0.000 0.323 27 Y C 0.695 176.573 175.900 -0.037 0.000 1.267 27 Y CA -0.491 57.587 58.100 -0.037 0.000 1.336 27 Y CB 0.965 39.399 38.460 -0.044 0.000 1.361 27 Y HN 0.276 nan 8.280 nan 0.000 0.518 28 E N -0.328 119.949 120.200 0.127 0.000 2.343 28 E HA 0.541 4.891 4.350 0.000 0.000 0.270 28 E C -1.974 174.651 176.600 0.041 0.000 0.895 28 E CA -0.839 55.593 56.400 0.053 0.000 0.767 28 E CB 1.929 31.636 29.700 0.012 0.000 1.248 28 E HN 0.372 nan 8.360 nan 0.000 0.440 29 V N 3.658 123.580 119.914 0.014 0.000 2.405 29 V HA 0.179 4.299 4.120 0.000 0.000 0.264 29 V C 1.105 177.196 176.094 -0.005 0.000 1.048 29 V CA 0.585 62.885 62.300 -0.000 0.000 0.966 29 V CB 0.287 32.104 31.823 -0.009 0.000 1.015 29 V HN 0.859 nan 8.190 nan 0.000 0.477 30 A N 4.179 126.994 122.820 -0.009 0.000 1.929 30 A HA 0.508 4.828 4.320 0.000 0.000 0.216 30 A C 1.208 178.781 177.584 -0.020 0.000 1.176 30 A CA 1.298 53.323 52.037 -0.021 0.000 0.628 30 A CB -0.159 18.819 19.000 -0.037 0.000 0.816 30 A HN 1.244 nan 8.150 nan 0.000 0.444 31 G N -1.713 107.079 108.800 -0.014 0.000 2.317 31 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 31 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 31 G C -1.790 173.109 174.900 -0.001 0.000 1.287 31 G CA -0.231 44.865 45.100 -0.008 0.000 0.850 31 G HN 0.425 nan 8.290 nan 0.000 0.515 32 E N -1.237 118.967 120.200 0.006 0.000 2.413 32 E HA 0.732 5.082 4.350 0.000 0.000 0.277 32 E C -0.632 175.980 176.600 0.020 0.000 0.958 32 E CA -1.032 55.375 56.400 0.012 0.000 0.779 32 E CB 2.424 32.129 29.700 0.009 0.000 1.278 32 E HN 1.289 nan 8.360 nan 0.000 0.456 33 A N 0.260 123.096 122.820 0.027 0.000 2.475 33 A HA 0.596 4.916 4.320 0.000 0.000 0.301 33 A C 0.226 177.829 177.584 0.032 0.000 1.059 33 A CA -0.357 51.698 52.037 0.031 0.000 0.710 33 A CB 1.595 20.617 19.000 0.038 0.000 1.288 33 A HN 0.748 nan 8.150 nan 0.000 0.408 34 T N -1.981 112.591 114.554 0.030 0.000 3.022 34 T HA 0.243 4.593 4.350 0.000 0.000 0.250 34 T C 0.341 175.060 174.700 0.030 0.000 1.060 34 T CA 0.728 62.847 62.100 0.032 0.000 1.013 34 T CB -0.710 68.175 68.868 0.030 0.000 0.982 34 T HN 0.985 nan 8.240 nan 0.000 0.508 35 N N -1.076 117.640 118.700 0.028 0.000 2.732 35 N HA 0.546 5.286 4.740 0.000 0.000 0.259 35 N C 1.084 176.609 175.510 0.025 0.000 1.402 35 N CA -0.526 52.539 53.050 0.025 0.000 0.829 35 N CB 0.610 39.109 38.487 0.021 0.000 1.495 35 N HN -0.089 nan 8.380 nan 0.000 0.511 36 G N -0.499 108.313 108.800 0.020 0.000 2.422 36 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 36 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 36 G C 1.234 176.144 174.900 0.018 0.000 1.140 36 G CA 0.601 45.712 45.100 0.017 0.000 0.775 36 G HN 0.634 nan 8.290 nan 0.000 0.545 37 R N 0.515 121.025 120.500 0.017 0.000 2.073 37 R HA -0.053 4.287 4.340 0.000 0.000 0.234 37 R C 2.372 178.686 176.300 0.025 0.000 1.134 37 R CA 1.718 57.828 56.100 0.017 0.000 0.952 37 R CB -0.395 29.913 30.300 0.015 0.000 0.850 37 R HN 0.473 nan 8.270 nan 0.000 0.433 38 E N -0.225 119.991 120.200 0.027 0.000 2.150 38 E HA -0.162 4.188 4.350 0.000 0.000 0.193 38 E C 1.719 178.345 176.600 0.044 0.000 0.985 38 E CA 0.940 57.358 56.400 0.032 0.000 0.814 38 E CB -0.036 29.681 29.700 0.028 0.000 0.752 38 E HN 0.482 nan 8.360 nan 0.000 0.466 39 A N 0.562 123.410 122.820 0.046 0.000 1.877 39 A HA -0.152 4.168 4.320 0.000 0.000 0.216 39 A C 2.403 180.045 177.584 0.097 0.000 1.186 39 A CA 1.445 53.523 52.037 0.067 0.000 0.620 39 A CB -0.786 18.247 19.000 0.054 0.000 0.822 39 A HN 0.232 nan 8.150 nan 0.000 0.443 40 V N 0.207 120.160 119.914 0.066 0.000 2.407 40 V HA -0.267 3.853 4.120 0.000 0.000 0.248 40 V C 2.445 178.600 176.094 0.102 0.000 1.055 40 V CA 2.361 64.703 62.300 0.071 0.000 1.049 40 V CB -0.747 31.090 31.823 0.024 0.000 0.662 40 V HN 0.661 nan 8.190 nan 0.000 0.455 41 E N -0.526 119.717 120.200 0.072 0.000 2.072 41 E HA -0.182 4.168 4.350 0.000 0.000 0.191 41 E C 2.292 178.932 176.600 0.067 0.000 0.985 41 E CA 0.855 57.292 56.400 0.061 0.000 0.801 41 E CB -0.134 29.590 29.700 0.040 0.000 0.750 41 E HN 0.394 nan 8.360 nan 0.000 0.452 42 K N 0.343 120.785 120.400 0.070 0.000 2.148 42 K HA -0.138 4.182 4.320 0.000 0.000 0.204 42 K C 1.950 178.581 176.600 0.051 0.000 1.050 42 K CA 0.835 57.152 56.287 0.049 0.000 0.942 42 K CB -0.374 32.152 32.500 0.043 0.000 0.724 42 K HN 0.230 nan 8.250 nan 0.000 0.446 43 Y N 2.196 122.499 120.300 0.005 0.000 2.181 43 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 43 Y C 2.097 178.000 175.900 0.005 0.000 1.146 43 Y CA 1.722 59.825 58.100 0.005 0.000 1.164 43 Y CB 0.135 38.598 38.460 0.006 0.000 0.982 43 Y HN -0.033 nan 8.280 nan 0.000 0.515 44 K N -0.444 120.057 120.400 0.169 0.000 2.057 44 K HA -0.223 4.097 4.320 0.000 0.000 0.206 44 K C 2.035 178.640 176.600 0.010 0.000 1.050 44 K CA 1.757 58.103 56.287 0.099 0.000 0.935 44 K CB -0.149 32.406 32.500 0.092 0.000 0.715 44 K HN 0.230 nan 8.250 nan 0.000 0.439 45 E N 0.950 121.151 120.200 0.001 0.000 2.112 45 E HA -0.051 4.299 4.350 0.000 0.000 0.190 45 E C 1.688 178.258 176.600 -0.049 0.000 0.979 45 E CA 0.774 57.164 56.400 -0.017 0.000 0.814 45 E CB 0.125 29.823 29.700 -0.004 0.000 0.762 45 E HN 0.169 nan 8.360 nan 0.000 0.460 46 L N 0.100 121.275 121.223 -0.081 0.000 2.307 46 L HA 0.157 4.497 4.340 0.000 0.000 0.211 46 L C 0.333 177.105 176.870 -0.164 0.000 1.099 46 L CA 0.211 54.989 54.840 -0.104 0.000 0.816 46 L CB -0.209 41.794 42.059 -0.093 0.000 0.952 46 L HN -0.003 nan 8.230 nan 0.000 0.455 47 K N 0.180 120.418 120.400 -0.270 0.000 3.419 47 K HA -0.150 4.170 4.320 0.000 0.000 0.272 47 K C -2.246 174.161 176.600 -0.322 0.000 0.973 47 K CA -0.184 55.899 56.287 -0.340 0.000 0.749 47 K CB -1.545 30.856 32.500 -0.165 0.000 1.403 47 K HN 0.291 nan 8.250 nan 0.000 0.456 48 P HA 0.052 nan 4.420 nan 0.000 0.274 48 P C -0.048 177.163 177.300 -0.149 0.000 1.237 48 P CA -0.160 62.804 63.100 -0.227 0.000 0.793 48 P CB 0.733 32.325 31.700 -0.180 0.000 0.977 49 D N 0.287 120.663 120.400 -0.039 0.000 2.213 49 D HA 0.115 4.755 4.640 0.000 0.000 0.205 49 D C 0.792 177.130 176.300 0.064 0.000 0.961 49 D CA 1.228 55.240 54.000 0.020 0.000 0.853 49 D CB 0.424 41.246 40.800 0.037 0.000 0.967 49 D HN 0.362 nan 8.370 nan 0.000 0.496 50 I N 0.428 121.034 120.570 0.061 0.000 2.769 50 I HA 0.255 4.425 4.170 0.000 0.000 0.298 50 I C -0.929 175.231 176.117 0.072 0.000 1.128 50 I CA -0.921 60.420 61.300 0.068 0.000 1.031 50 I CB 3.267 41.287 38.000 0.033 0.000 1.235 50 I HN -0.397 nan 8.210 nan 0.000 0.423 51 V N 2.275 122.241 119.914 0.086 0.000 2.588 51 V HA 0.492 4.612 4.120 0.000 0.000 0.304 51 V C -0.207 175.909 176.094 0.036 0.000 1.042 51 V CA -0.606 61.746 62.300 0.086 0.000 0.877 51 V CB 2.167 34.079 31.823 0.148 0.000 0.996 51 V HN 0.854 nan 8.190 nan 0.000 0.425 52 T N 2.310 116.873 114.554 0.014 0.000 2.758 52 T HA 0.755 5.105 4.350 0.000 0.000 0.285 52 T C -0.634 174.084 174.700 0.031 0.000 0.981 52 T CA -0.558 61.542 62.100 0.001 0.000 0.965 52 T CB 1.297 70.133 68.868 -0.054 0.000 0.927 52 T HN 0.489 nan 8.240 nan 0.000 0.448 53 M N 3.569 123.197 119.600 0.047 0.000 2.085 53 M HA 0.420 4.900 4.480 0.000 0.000 0.309 53 M C -0.989 175.350 176.300 0.066 0.000 0.947 53 M CA -0.803 54.528 55.300 0.051 0.000 0.918 53 M CB 1.102 33.725 32.600 0.038 0.000 1.504 53 M HN 0.731 nan 8.290 nan 0.000 0.420 54 D N 3.907 124.350 120.400 0.071 0.000 2.390 54 D HA 0.272 4.912 4.640 0.000 0.000 0.249 54 D C 0.550 176.878 176.300 0.046 0.000 1.144 54 D CA 0.244 54.290 54.000 0.076 0.000 0.880 54 D CB 0.533 41.381 40.800 0.080 0.000 1.182 54 D HN 0.686 nan 8.370 nan 0.000 0.451 55 I N 0.406 120.999 120.570 0.038 0.000 3.966 55 I HA 0.182 4.352 4.170 0.000 0.000 0.324 55 I C 1.234 177.355 176.117 0.006 0.000 1.517 55 I CA -0.387 60.923 61.300 0.016 0.000 1.117 55 I CB 0.223 38.227 38.000 0.007 0.000 1.190 55 I HN 0.309 nan 8.210 nan 0.000 0.466 56 T N -1.091 113.468 114.554 0.009 0.000 2.915 56 T HA 0.096 4.446 4.350 0.000 0.000 0.269 56 T C 0.885 175.582 174.700 -0.004 0.000 1.071 56 T CA 0.909 63.007 62.100 -0.004 0.000 1.132 56 T CB -0.245 68.617 68.868 -0.011 0.000 0.878 56 T HN 0.378 nan 8.240 nan 0.000 0.479 57 M N 2.551 122.153 119.600 0.002 0.000 2.036 57 M HA 0.311 4.791 4.480 0.000 0.000 0.337 57 M C -1.794 174.506 176.300 0.001 0.000 1.012 57 M CA -2.382 52.919 55.300 0.002 0.000 0.962 57 M CB 2.130 34.734 32.600 0.007 0.000 1.423 57 M HN -0.085 nan 8.290 nan 0.000 0.405 58 P HA -0.237 nan 4.420 nan 0.000 0.216 58 P C 0.756 178.055 177.300 -0.002 0.000 1.150 58 P CA 1.661 64.758 63.100 -0.005 0.000 0.843 58 P CB -0.081 31.614 31.700 -0.009 0.000 0.787 59 E N -0.506 119.693 120.200 -0.001 0.000 2.204 59 E HA -0.138 4.213 4.350 0.000 0.000 0.195 59 E C 1.857 178.459 176.600 0.003 0.000 0.990 59 E CA 0.886 57.287 56.400 0.001 0.000 0.821 59 E CB -0.666 29.035 29.700 0.002 0.000 0.750 59 E HN 0.134 nan 8.360 nan 0.000 0.477 60 M N 0.698 120.301 119.600 0.005 0.000 2.476 60 M HA -0.002 4.478 4.480 0.000 0.000 0.262 60 M C 0.530 176.835 176.300 0.007 0.000 1.079 60 M CA 0.586 55.892 55.300 0.009 0.000 1.104 60 M CB -1.055 31.553 32.600 0.013 0.000 1.409 60 M HN 0.153 nan 8.290 nan 0.000 0.467 61 N N 0.946 119.648 118.700 0.003 0.000 2.738 61 N HA -0.133 4.607 4.740 0.000 0.000 0.249 61 N C 0.766 176.276 175.510 0.001 0.000 1.047 61 N CA 0.746 53.797 53.050 0.001 0.000 0.707 61 N CB -1.342 37.145 38.487 0.000 0.000 0.937 61 N HN 0.513 nan 8.380 nan 0.000 0.545 62 G N -0.095 108.708 108.800 0.004 0.000 2.432 62 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 62 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 62 G C 1.549 176.448 174.900 -0.001 0.000 1.135 62 G CA 0.903 46.007 45.100 0.006 0.000 0.767 62 G HN 0.481 nan 8.290 nan 0.000 0.550 63 I N 1.156 121.723 120.570 -0.005 0.000 2.226 63 I HA -0.113 4.057 4.170 0.000 0.000 0.245 63 I C 2.127 178.236 176.117 -0.014 0.000 1.100 63 I CA 1.816 63.109 61.300 -0.011 0.000 1.374 63 I CB -0.256 37.736 38.000 -0.014 0.000 1.057 63 I HN 0.191 nan 8.210 nan 0.000 0.413 64 D N 0.125 120.517 120.400 -0.012 0.000 2.144 64 D HA -0.124 4.516 4.640 0.000 0.000 0.200 64 D C 2.172 178.460 176.300 -0.019 0.000 0.978 64 D CA 1.331 55.323 54.000 -0.014 0.000 0.833 64 D CB -0.073 40.721 40.800 -0.010 0.000 0.961 64 D HN 0.422 nan 8.370 nan 0.000 0.470 65 A N -0.005 122.806 122.820 -0.015 0.000 1.969 65 A HA -0.079 4.241 4.320 0.000 0.000 0.218 65 A C 2.332 179.892 177.584 -0.041 0.000 1.169 65 A CA 0.870 52.895 52.037 -0.021 0.000 0.635 65 A CB -0.670 18.327 19.000 -0.006 0.000 0.810 65 A HN 0.365 nan 8.150 nan 0.000 0.445 66 I N -0.468 120.082 120.570 -0.035 0.000 2.179 66 I HA -0.276 3.894 4.170 0.000 0.000 0.242 66 I C 2.441 178.521 176.117 -0.062 0.000 1.088 66 I CA 1.605 62.877 61.300 -0.047 0.000 1.357 66 I CB -0.286 37.698 38.000 -0.027 0.000 1.051 66 I HN 0.287 nan 8.210 nan 0.000 0.409 67 K N 0.373 120.746 120.400 -0.045 0.000 2.097 67 K HA -0.174 4.146 4.320 0.000 0.000 0.206 67 K C 2.056 178.622 176.600 -0.056 0.000 1.049 67 K CA 1.128 57.389 56.287 -0.044 0.000 0.933 67 K CB -0.112 32.370 32.500 -0.030 0.000 0.717 67 K HN 0.255 nan 8.250 nan 0.000 0.442 68 E N 0.931 121.097 120.200 -0.056 0.000 2.072 68 E HA -0.128 4.222 4.350 0.000 0.000 0.191 68 E C 2.076 178.614 176.600 -0.105 0.000 0.985 68 E CA 0.972 57.336 56.400 -0.060 0.000 0.801 68 E CB -0.144 29.530 29.700 -0.042 0.000 0.750 68 E HN 0.356 nan 8.360 nan 0.000 0.452 69 I N 0.667 121.143 120.570 -0.157 0.000 2.315 69 I HA -0.243 3.927 4.170 0.000 0.000 0.248 69 I C 2.310 178.251 176.117 -0.294 0.000 1.117 69 I CA 0.718 61.827 61.300 -0.318 0.000 1.404 69 I CB -0.192 37.561 38.000 -0.412 0.000 1.071 69 I HN 0.085 nan 8.210 nan 0.000 0.419 70 M N 0.375 119.870 119.600 -0.176 0.000 2.213 70 M HA -0.177 4.303 4.480 0.000 0.000 0.263 70 M C 2.147 178.396 176.300 -0.086 0.000 1.062 70 M CA 1.661 56.890 55.300 -0.118 0.000 1.105 70 M CB -1.015 31.541 32.600 -0.073 0.000 1.385 70 M HN 0.171 nan 8.290 nan 0.000 0.417 71 K N 0.052 120.406 120.400 -0.077 0.000 2.057 71 K HA -0.023 4.297 4.320 0.000 0.000 0.206 71 K C 1.996 178.571 176.600 -0.042 0.000 1.050 71 K CA 1.027 57.286 56.287 -0.048 0.000 0.935 71 K CB -0.114 32.364 32.500 -0.037 0.000 0.715 71 K HN 0.274 nan 8.250 nan 0.000 0.439 72 I N 0.614 121.146 120.570 -0.065 0.000 2.252 72 I HA -0.193 3.977 4.170 0.000 0.000 0.245 72 I C 0.476 176.589 176.117 -0.006 0.000 1.102 72 I CA 0.893 62.175 61.300 -0.030 0.000 1.385 72 I CB 0.063 38.039 38.000 -0.040 0.000 1.064 72 I HN 0.129 nan 8.210 nan 0.000 0.414 73 D N -0.059 120.307 120.400 -0.057 0.000 2.375 73 D HA 0.156 4.796 4.640 0.000 0.000 0.241 73 D C -2.016 174.267 176.300 -0.029 0.000 1.361 73 D CA -2.041 51.959 54.000 0.001 0.000 0.995 73 D CB 1.526 42.389 40.800 0.105 0.000 1.312 73 D HN -0.151 nan 8.370 nan 0.000 0.576 74 P HA -0.036 nan 4.420 nan 0.000 0.230 74 P C 0.032 177.333 177.300 0.003 0.000 1.158 74 P CA 0.627 63.721 63.100 -0.010 0.000 0.769 74 P CB 0.278 31.977 31.700 -0.002 0.000 0.807 75 N N -0.420 118.294 118.700 0.023 0.000 2.235 75 N HA 0.227 4.967 4.740 0.000 0.000 0.209 75 N C 0.412 175.956 175.510 0.057 0.000 1.122 75 N CA -0.301 52.771 53.050 0.036 0.000 0.845 75 N CB 0.071 38.584 38.487 0.042 0.000 1.004 75 N HN 0.072 nan 8.380 nan 0.000 0.499 76 A N 1.195 124.043 122.820 0.046 0.000 2.483 76 A HA 0.112 4.432 4.320 0.000 0.000 0.238 76 A C 0.117 177.737 177.584 0.059 0.000 1.070 76 A CA 0.305 52.388 52.037 0.077 0.000 0.770 76 A CB 0.278 19.225 19.000 -0.088 0.000 1.008 76 A HN 0.210 nan 8.150 nan 0.000 0.497 77 K N 2.113 122.570 120.400 0.095 0.000 2.404 77 K HA 0.494 4.814 4.320 0.000 0.000 0.257 77 K C -1.329 175.308 176.600 0.063 0.000 1.026 77 K CA 0.207 56.533 56.287 0.065 0.000 0.951 77 K CB 1.152 33.690 32.500 0.064 0.000 1.203 77 K HN 0.612 nan 8.250 nan 0.000 0.446 78 I N 4.325 124.919 120.570 0.040 0.000 2.378 78 I HA 0.381 4.551 4.170 0.000 0.000 0.291 78 I C -0.230 175.908 176.117 0.036 0.000 0.992 78 I CA -0.875 60.447 61.300 0.036 0.000 1.154 78 I CB 1.443 39.454 38.000 0.018 0.000 1.315 78 I HN 0.378 nan 8.210 nan 0.000 0.448 79 I N 6.549 127.138 120.570 0.031 0.000 2.339 79 I HA 0.295 4.465 4.170 0.000 0.000 0.290 79 I C -0.167 175.990 176.117 0.066 0.000 0.994 79 I CA -0.751 60.571 61.300 0.038 0.000 1.191 79 I CB 1.788 39.784 38.000 -0.008 0.000 1.343 79 I HN 0.219 nan 8.210 nan 0.000 0.458 80 V N 5.863 125.844 119.914 0.112 0.000 2.649 80 V HA 0.143 4.263 4.120 0.000 0.000 0.292 80 V C -0.173 176.020 176.094 0.165 0.000 1.055 80 V CA -0.223 62.149 62.300 0.120 0.000 1.023 80 V CB 1.392 33.279 31.823 0.107 0.000 0.992 80 V HN 0.799 nan 8.190 nan 0.000 0.480 81 C N 5.153 124.542 119.300 0.148 0.000 2.264 81 C HA 0.704 5.164 4.460 0.000 0.000 0.324 81 C C 0.648 175.714 174.990 0.127 0.000 1.267 81 C CA -0.638 58.500 59.018 0.199 0.000 1.618 81 C CB -0.214 27.689 27.740 0.272 0.000 2.278 81 C HN 1.019 nan 8.230 nan 0.000 0.499 82 S N 2.566 118.337 115.700 0.119 0.000 2.806 82 S HA 0.969 5.439 4.470 0.000 0.000 0.315 82 S C -0.543 174.066 174.600 0.015 0.000 1.127 82 S CA -0.507 57.721 58.200 0.046 0.000 0.918 82 S CB 1.599 64.806 63.200 0.012 0.000 1.240 82 S HN 1.077 nan 8.310 nan 0.000 0.552 83 A N 0.308 123.123 122.820 -0.009 0.000 2.435 83 A HA 0.753 5.073 4.320 0.000 0.000 0.296 83 A C -0.056 177.520 177.584 -0.013 0.000 1.147 83 A CA -1.112 50.912 52.037 -0.022 0.000 0.775 83 A CB 0.814 19.795 19.000 -0.032 0.000 1.340 83 A HN 0.811 nan 8.150 nan 0.000 0.427 84 M N 0.683 120.277 119.600 -0.011 0.000 2.249 84 M HA 0.263 4.743 4.480 0.000 0.000 0.340 84 M C 1.416 177.706 176.300 -0.017 0.000 1.166 84 M CA 1.945 57.241 55.300 -0.006 0.000 1.115 84 M CB -0.216 32.382 32.600 -0.003 0.000 1.606 84 M HN 1.704 nan 8.290 nan 0.000 0.448 85 G N 2.250 111.038 108.800 -0.019 0.000 2.179 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 85 G C 0.437 175.313 174.900 -0.041 0.000 0.977 85 G CA 0.106 45.191 45.100 -0.026 0.000 0.641 85 G HN 0.747 nan 8.290 nan 0.000 0.533 86 Q N 0.300 120.067 119.800 -0.055 0.000 2.237 86 Q HA 0.100 4.440 4.340 0.000 0.000 0.252 86 Q C 2.224 178.150 176.000 -0.124 0.000 0.877 86 Q CA 0.233 55.990 55.803 -0.076 0.000 1.011 86 Q CB 0.152 28.849 28.738 -0.069 0.000 1.118 86 Q HN 0.788 nan 8.270 nan 0.000 0.458 87 Q N -0.233 119.494 119.800 -0.122 0.000 2.135 87 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 87 Q C 1.714 177.626 176.000 -0.147 0.000 0.981 87 Q CA 1.639 57.343 55.803 -0.167 0.000 0.856 87 Q CB -0.458 28.211 28.738 -0.114 0.000 0.902 87 Q HN 0.355 nan 8.270 nan 0.000 0.425 88 A N 1.283 124.045 122.820 -0.097 0.000 1.902 88 A HA -0.111 4.209 4.320 0.000 0.000 0.217 88 A C 2.277 179.812 177.584 -0.082 0.000 1.181 88 A CA 1.735 53.726 52.037 -0.076 0.000 0.623 88 A CB -0.515 18.454 19.000 -0.052 0.000 0.818 88 A HN 0.335 nan 8.150 nan 0.000 0.443 89 M N -0.844 118.705 119.600 -0.085 0.000 2.132 89 M HA -0.104 4.376 4.480 0.000 0.000 0.263 89 M C 2.047 178.286 176.300 -0.100 0.000 1.065 89 M CA 1.240 56.494 55.300 -0.076 0.000 1.122 89 M CB -0.421 32.141 32.600 -0.063 0.000 1.365 89 M HN 0.208 nan 8.290 nan 0.000 0.411 90 V N 0.469 120.283 119.914 -0.167 0.000 2.295 90 V HA -0.267 3.853 4.120 0.000 0.000 0.246 90 V C 2.219 178.205 176.094 -0.180 0.000 1.049 90 V CA 1.854 64.009 62.300 -0.241 0.000 1.024 90 V CB -0.547 30.946 31.823 -0.550 0.000 0.648 90 V HN 0.436 nan 8.190 nan 0.000 0.447 91 I N -0.145 120.326 120.570 -0.165 0.000 2.208 91 I HA -0.279 3.891 4.170 0.000 0.000 0.245 91 I C 2.624 178.707 176.117 -0.057 0.000 1.097 91 I CA 1.918 63.161 61.300 -0.095 0.000 1.363 91 I CB -0.357 37.596 38.000 -0.078 0.000 1.051 91 I HN 0.439 nan 8.210 nan 0.000 0.413 92 E N 1.152 121.317 120.200 -0.058 0.000 2.110 92 E HA -0.237 4.113 4.350 0.000 0.000 0.193 92 E C 2.272 178.854 176.600 -0.030 0.000 0.988 92 E CA 1.288 57.665 56.400 -0.038 0.000 0.804 92 E CB 0.022 29.700 29.700 -0.038 0.000 0.745 92 E HN 0.500 nan 8.360 nan 0.000 0.458 93 A N 0.972 123.771 122.820 -0.035 0.000 1.930 93 A HA -0.126 4.194 4.320 0.000 0.000 0.217 93 A C 2.116 179.698 177.584 -0.004 0.000 1.175 93 A CA 1.025 53.051 52.037 -0.019 0.000 0.627 93 A CB -0.501 18.490 19.000 -0.015 0.000 0.815 93 A HN 0.287 nan 8.150 nan 0.000 0.443 94 I N -0.481 120.088 120.570 -0.002 0.000 2.226 94 I HA -0.263 3.908 4.170 0.000 0.000 0.245 94 I C 2.359 178.481 176.117 0.009 0.000 1.100 94 I CA 1.509 62.821 61.300 0.020 0.000 1.374 94 I CB -0.244 37.777 38.000 0.034 0.000 1.057 94 I HN 0.260 nan 8.210 nan 0.000 0.413 95 K N 0.871 121.269 120.400 -0.002 0.000 2.211 95 K HA -0.069 4.251 4.320 0.000 0.000 0.203 95 K C 2.060 178.656 176.600 -0.006 0.000 1.050 95 K CA 1.292 57.577 56.287 -0.004 0.000 0.945 95 K CB -0.180 32.315 32.500 -0.009 0.000 0.732 95 K HN 0.305 nan 8.250 nan 0.000 0.451 96 A N 0.164 122.979 122.820 -0.009 0.000 2.206 96 A HA 0.116 4.436 4.320 0.000 0.000 0.211 96 A C 1.508 179.084 177.584 -0.013 0.000 1.158 96 A CA 1.262 53.291 52.037 -0.013 0.000 0.761 96 A CB -0.112 18.878 19.000 -0.016 0.000 0.801 96 A HN 0.443 nan 8.150 nan 0.000 0.473 97 G N -2.525 106.271 108.800 -0.006 0.000 2.367 97 G HA2 0.227 4.187 3.960 0.000 0.000 0.181 97 G HA3 0.227 4.187 3.960 0.000 0.000 0.181 97 G C 0.446 175.349 174.900 0.004 0.000 1.000 97 G CA -0.023 45.074 45.100 -0.005 0.000 0.693 97 G HN 1.384 nan 8.290 nan 0.000 0.480 98 A N 0.720 123.547 122.820 0.012 0.000 2.531 98 A HA 0.571 4.891 4.320 0.000 0.000 0.236 98 A C 1.437 179.047 177.584 0.044 0.000 1.062 98 A CA 0.981 53.036 52.037 0.029 0.000 0.760 98 A CB 0.441 19.466 19.000 0.042 0.000 0.995 98 A HN 0.146 nan 8.150 nan 0.000 0.501 99 K N 0.295 120.722 120.400 0.046 0.000 2.211 99 K HA 0.101 4.421 4.320 0.000 0.000 0.201 99 K C -0.051 176.586 176.600 0.062 0.000 1.052 99 K CA 0.887 57.201 56.287 0.045 0.000 0.973 99 K CB 0.064 32.582 32.500 0.030 0.000 0.766 99 K HN 0.861 nan 8.250 nan 0.000 0.466 100 D N -1.434 119.015 120.400 0.081 0.000 2.692 100 D HA 0.352 4.992 4.640 0.000 0.000 0.303 100 D C -1.617 174.793 176.300 0.183 0.000 1.278 100 D CA -0.697 53.354 54.000 0.085 0.000 0.852 100 D CB 1.106 41.890 40.800 -0.028 0.000 1.375 100 D HN -0.124 nan 8.370 nan 0.000 0.453 101 F N -0.276 119.677 119.950 0.006 0.000 2.631 101 F HA 0.740 5.267 4.527 0.000 0.000 0.308 101 F C -1.245 174.570 175.800 0.024 0.000 1.097 101 F CA -1.054 56.955 58.000 0.016 0.000 0.952 101 F CB 0.925 39.934 39.000 0.016 0.000 1.307 101 F HN 0.350 nan 8.300 nan 0.000 0.450 102 I N 0.324 121.011 120.570 0.195 0.000 2.892 102 I HA 0.902 5.072 4.170 0.000 0.000 0.306 102 I C -1.584 174.695 176.117 0.269 0.000 1.078 102 I CA -1.526 59.853 61.300 0.131 0.000 1.032 102 I CB 2.191 40.262 38.000 0.118 0.000 1.229 102 I HN 0.525 nan 8.210 nan 0.000 0.435 103 V N 2.742 122.778 119.914 0.203 0.000 2.540 103 V HA 0.422 4.542 4.120 0.000 0.000 0.302 103 V C 0.006 176.119 176.094 0.032 0.000 1.035 103 V CA -0.835 61.552 62.300 0.144 0.000 0.873 103 V CB 1.641 33.554 31.823 0.149 0.000 0.992 103 V HN 0.680 nan 8.190 nan 0.000 0.428 104 K N 4.778 125.117 120.400 -0.103 0.000 2.237 104 K HA 0.374 4.694 4.320 0.000 0.000 0.270 104 K C -2.224 174.285 176.600 -0.152 0.000 1.015 104 K CA -1.220 54.883 56.287 -0.307 0.000 0.949 104 K CB 0.646 32.902 32.500 -0.407 0.000 0.976 104 K HN 0.514 nan 8.250 nan 0.000 0.472 105 P HA 0.041 nan 4.420 nan 0.000 0.271 105 P C -0.731 176.485 177.300 -0.139 0.000 1.216 105 P CA -0.209 62.761 63.100 -0.217 0.000 0.776 105 P CB 0.344 31.997 31.700 -0.079 0.000 0.881 106 F N 1.002 120.945 119.950 -0.012 0.000 2.590 106 F HA 0.034 4.561 4.527 0.000 0.000 0.389 106 F C 1.470 177.257 175.800 -0.022 0.000 1.049 106 F CA 0.700 58.684 58.000 -0.027 0.000 1.199 106 F CB -0.353 38.613 39.000 -0.056 0.000 1.058 106 F HN 0.215 nan 8.300 nan 0.000 0.556 107 Q N 6.526 126.435 119.800 0.181 0.000 2.400 107 Q HA 0.190 4.530 4.340 0.000 0.000 0.255 107 Q C -1.577 174.458 176.000 0.058 0.000 1.008 107 Q CA -1.887 53.969 55.803 0.088 0.000 0.841 107 Q CB 1.747 30.518 28.738 0.054 0.000 1.220 107 Q HN 0.306 nan 8.270 nan 0.000 0.474 108 P HA -0.330 nan 4.420 nan 0.000 0.217 108 P C 1.282 178.571 177.300 -0.019 0.000 1.158 108 P CA 1.952 65.049 63.100 -0.005 0.000 0.887 108 P CB 0.129 31.829 31.700 -0.000 0.000 0.792 109 S N -1.085 114.610 115.700 -0.007 0.000 2.382 109 S HA -0.143 4.327 4.470 0.000 0.000 0.228 109 S C 2.140 176.723 174.600 -0.028 0.000 1.027 109 S CA 0.783 58.975 58.200 -0.014 0.000 0.991 109 S CB -0.754 62.442 63.200 -0.006 0.000 0.823 109 S HN -0.055 nan 8.310 nan 0.000 0.469 110 R N 1.125 121.610 120.500 -0.025 0.000 2.073 110 R HA 0.166 4.506 4.340 0.000 0.000 0.229 110 R C 2.460 178.719 176.300 -0.068 0.000 1.120 110 R CA 1.145 57.220 56.100 -0.042 0.000 0.967 110 R CB -1.591 28.698 30.300 -0.019 0.000 0.862 110 R HN 0.471 nan 8.270 nan 0.000 0.436 111 V N 0.530 120.403 119.914 -0.068 0.000 2.343 111 V HA -0.186 3.935 4.120 0.000 0.000 0.247 111 V C 2.518 178.514 176.094 -0.164 0.000 1.051 111 V CA 1.463 63.685 62.300 -0.131 0.000 1.036 111 V CB -0.498 31.214 31.823 -0.185 0.000 0.654 111 V HN 0.008 nan 8.190 nan 0.000 0.451 112 V N -0.065 119.775 119.914 -0.122 0.000 2.343 112 V HA -0.289 3.831 4.120 0.000 0.000 0.247 112 V C 2.451 178.492 176.094 -0.088 0.000 1.051 112 V CA 2.349 64.584 62.300 -0.109 0.000 1.036 112 V CB -0.556 31.243 31.823 -0.040 0.000 0.654 112 V HN 0.650 nan 8.190 nan 0.000 0.451 113 E N 0.042 120.200 120.200 -0.069 0.000 2.106 113 E HA -0.192 4.158 4.350 0.000 0.000 0.192 113 E C 2.251 178.804 176.600 -0.078 0.000 0.984 113 E CA 1.175 57.541 56.400 -0.056 0.000 0.806 113 E CB -0.170 29.499 29.700 -0.053 0.000 0.750 113 E HN 0.572 nan 8.360 nan 0.000 0.458 114 A N 1.124 123.877 122.820 -0.112 0.000 1.877 114 A HA -0.159 4.161 4.320 0.000 0.000 0.216 114 A C 2.188 179.695 177.584 -0.129 0.000 1.186 114 A CA 1.018 52.982 52.037 -0.121 0.000 0.620 114 A CB -0.663 18.256 19.000 -0.134 0.000 0.822 114 A HN 0.297 nan 8.150 nan 0.000 0.443 115 L N -0.374 120.723 121.223 -0.210 0.000 2.017 115 L HA -0.228 4.112 4.340 0.000 0.000 0.208 115 L C 2.415 179.222 176.870 -0.106 0.000 1.073 115 L CA 1.465 56.110 54.840 -0.326 0.000 0.745 115 L CB -0.653 40.905 42.059 -0.834 0.000 0.894 115 L HN 0.393 nan 8.230 nan 0.000 0.432 116 N N 0.011 118.704 118.700 -0.011 0.000 2.084 116 N HA -0.168 4.572 4.740 0.000 0.000 0.190 116 N C 1.741 177.283 175.510 0.054 0.000 1.030 116 N CA 1.153 54.268 53.050 0.109 0.000 0.849 116 N CB -0.163 38.373 38.487 0.081 0.000 1.012 116 N HN 0.241 nan 8.380 nan 0.000 0.423 117 K N 0.784 121.188 120.400 0.006 0.000 2.148 117 K HA -0.018 4.302 4.320 0.000 0.000 0.204 117 K C 1.963 178.566 176.600 0.005 0.000 1.050 117 K CA 0.783 57.069 56.287 -0.001 0.000 0.942 117 K CB -0.395 32.091 32.500 -0.024 0.000 0.724 117 K HN 0.257 nan 8.250 nan 0.000 0.446 118 V N -0.957 118.958 119.914 0.000 0.000 2.913 118 V HA -0.056 4.064 4.120 0.000 0.000 0.260 118 V C 1.110 177.224 176.094 0.034 0.000 1.098 118 V CA 0.630 62.937 62.300 0.011 0.000 1.121 118 V CB -0.293 31.530 31.823 -0.001 0.000 0.714 118 V HN -0.043 nan 8.190 nan 0.000 0.487 119 S N 0.000 115.731 115.700 0.052 0.000 2.498 119 S HA 0.000 4.470 4.470 0.000 0.000 0.327 119 S CA 0.000 58.239 58.200 0.065 0.000 1.107 119 S CB 0.000 63.266 63.200 0.109 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517