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 1sno_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQLL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.666 176.600 0.110 0.000 0.988 6 K CA 0.000 56.325 56.287 0.064 0.000 0.838 6 K CB 0.000 32.531 32.500 0.051 0.000 1.064 7 L N 3.338 124.638 121.223 0.130 0.000 2.375 7 L HA 0.570 4.902 4.340 -0.013 0.000 0.271 7 L C 0.177 177.193 176.870 0.244 0.000 1.107 7 L CA -0.654 54.306 54.840 0.199 0.000 0.806 7 L CB 0.890 43.058 42.059 0.181 0.000 1.146 7 L HN 0.832 nan 8.230 nan 0.000 0.447 8 H N -0.262 118.880 119.070 0.119 0.000 2.895 8 H HA 0.517 5.066 4.556 -0.013 0.000 0.373 8 H C -1.368 174.013 175.328 0.087 0.000 1.174 8 H CA -1.168 54.928 56.048 0.081 0.000 1.144 8 H CB 1.468 31.275 29.762 0.075 0.000 1.793 8 H HN 0.347 nan 8.280 nan 0.000 0.551 9 K N 1.782 122.079 120.400 -0.171 0.000 2.185 9 K HA 0.283 4.595 4.320 -0.013 0.000 0.271 9 K C -0.662 175.784 176.600 -0.256 0.000 1.013 9 K CA -0.536 55.610 56.287 -0.235 0.000 0.943 9 K CB 1.057 33.419 32.500 -0.230 0.000 0.998 9 K HN 0.640 nan 8.250 nan 0.000 0.468 10 E N 2.311 122.416 120.200 -0.158 0.000 2.292 10 E HA 0.253 4.595 4.350 -0.013 0.000 0.272 10 E C -2.588 174.036 176.600 0.039 0.000 0.881 10 E CA -2.227 54.166 56.400 -0.011 0.000 0.754 10 E CB 2.149 31.933 29.700 0.139 0.000 1.201 10 E HN 0.364 nan 8.360 nan 0.000 0.425 11 P HA 0.213 nan 4.420 nan 0.000 0.271 11 P C -1.173 176.184 177.300 0.096 0.000 1.218 11 P CA -0.047 63.083 63.100 0.050 0.000 0.780 11 P CB 1.167 32.891 31.700 0.039 0.000 0.901 12 A N 1.882 124.735 122.820 0.056 0.000 2.593 12 A HA 0.758 5.071 4.320 -0.013 0.000 0.290 12 A C -0.969 176.638 177.584 0.038 0.000 1.126 12 A CA -0.456 51.629 52.037 0.079 0.000 0.695 12 A CB 1.189 20.197 19.000 0.014 0.000 1.290 12 A HN 0.424 nan 8.150 nan 0.000 0.414 13 T N 1.090 115.675 114.554 0.051 0.000 2.861 13 T HA 0.497 4.839 4.350 -0.013 0.000 0.287 13 T C -0.598 174.124 174.700 0.036 0.000 1.003 13 T CA -0.357 61.764 62.100 0.035 0.000 0.977 13 T CB 1.214 70.106 68.868 0.040 0.000 0.996 13 T HN 0.802 nan 8.240 nan 0.000 0.448 14 L N 3.955 125.189 121.223 0.019 0.000 2.455 14 L HA 0.371 4.703 4.340 -0.013 0.000 0.272 14 L C 0.428 177.318 176.870 0.034 0.000 1.174 14 L CA 0.550 55.403 54.840 0.021 0.000 0.869 14 L CB -0.112 41.951 42.059 0.006 0.000 1.130 14 L HN 0.769 nan 8.230 nan 0.000 0.474 15 I N 2.608 123.206 120.570 0.046 0.000 3.136 15 I HA 0.204 4.366 4.170 -0.013 0.000 0.262 15 I C 0.282 176.421 176.117 0.037 0.000 1.132 15 I CA -0.027 61.301 61.300 0.047 0.000 1.450 15 I CB 0.184 38.222 38.000 0.063 0.000 1.315 15 I HN 0.609 nan 8.210 nan 0.000 0.460 16 K N 0.966 121.390 120.400 0.040 0.000 2.580 16 K HA 0.515 4.827 4.320 -0.013 0.000 0.258 16 K C -1.614 175.007 176.600 0.034 0.000 0.936 16 K CA -0.548 55.758 56.287 0.032 0.000 0.852 16 K CB 1.760 34.278 32.500 0.030 0.000 1.329 16 K HN 0.038 nan 8.250 nan 0.000 0.430 17 A N 4.859 127.695 122.820 0.025 0.000 2.366 17 A HA 0.369 4.682 4.320 -0.013 0.000 0.272 17 A C 0.711 178.311 177.584 0.028 0.000 1.135 17 A CA -0.488 51.565 52.037 0.027 0.000 0.804 17 A CB 0.043 19.055 19.000 0.020 0.000 1.064 17 A HN 0.649 nan 8.150 nan 0.000 0.499 18 I N 0.472 121.060 120.570 0.031 0.000 3.039 18 I HA 0.186 4.349 4.170 -0.013 0.000 0.270 18 I C 0.612 176.742 176.117 0.022 0.000 1.150 18 I CA 1.091 62.405 61.300 0.024 0.000 1.448 18 I CB -0.801 37.212 38.000 0.023 0.000 1.197 18 I HN 0.656 nan 8.210 nan 0.000 0.450 19 D N -1.245 119.172 120.400 0.028 0.000 2.768 19 D HA 0.397 5.029 4.640 -0.013 0.000 0.327 19 D C 0.943 177.267 176.300 0.041 0.000 1.302 19 D CA 0.207 54.225 54.000 0.030 0.000 0.897 19 D CB 0.981 41.794 40.800 0.021 0.000 1.420 19 D HN -0.019 nan 8.370 nan 0.000 0.494 20 G N -0.322 108.505 108.800 0.044 0.000 2.422 20 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.218 20 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.218 20 G C 0.770 175.700 174.900 0.049 0.000 1.146 20 G CA 1.579 46.712 45.100 0.055 0.000 0.769 20 G HN 0.580 nan 8.290 nan 0.000 0.547 21 D N -1.180 119.243 120.400 0.038 0.000 2.369 21 D HA 0.118 4.751 4.640 -0.013 0.000 0.211 21 D C 0.358 176.682 176.300 0.039 0.000 1.077 21 D CA 0.097 54.118 54.000 0.036 0.000 0.842 21 D CB 0.042 40.862 40.800 0.032 0.000 0.947 21 D HN 0.071 nan 8.370 nan 0.000 0.509 22 T N 0.372 114.950 114.554 0.040 0.000 2.881 22 T HA 0.570 4.912 4.350 -0.013 0.000 0.290 22 T C -0.619 174.116 174.700 0.058 0.000 1.000 22 T CA -0.759 61.370 62.100 0.049 0.000 0.978 22 T CB 2.326 71.210 68.868 0.027 0.000 0.997 22 T HN 0.120 nan 8.240 nan 0.000 0.443 23 V N 0.428 120.395 119.914 0.088 0.000 2.841 23 V HA 0.754 4.867 4.120 -0.013 0.000 0.310 23 V C -0.789 175.391 176.094 0.143 0.000 1.090 23 V CA -1.205 61.146 62.300 0.086 0.000 0.930 23 V CB 2.043 33.897 31.823 0.051 0.000 1.014 23 V HN 0.821 nan 8.190 nan 0.000 0.425 24 K N 3.791 124.260 120.400 0.116 0.000 2.211 24 K HA 0.794 5.106 4.320 -0.013 0.000 0.275 24 K C -1.301 175.392 176.600 0.155 0.000 1.024 24 K CA -0.621 55.754 56.287 0.146 0.000 0.887 24 K CB 1.187 33.742 32.500 0.093 0.000 1.084 24 K HN 0.855 nan 8.250 nan 0.000 0.463 25 L N 3.192 124.563 121.223 0.245 0.000 2.309 25 L HA 0.525 4.857 4.340 -0.013 0.000 0.261 25 L C -0.640 176.376 176.870 0.244 0.000 1.021 25 L CA -1.441 53.518 54.840 0.199 0.000 0.823 25 L CB 1.819 43.954 42.059 0.126 0.000 1.366 25 L HN 0.605 nan 8.230 nan 0.000 0.423 26 M N 2.269 121.980 119.600 0.184 0.000 2.069 26 M HA 0.305 4.778 4.480 -0.013 0.000 0.349 26 M C -1.479 174.969 176.300 0.248 0.000 1.194 26 M CA -0.199 55.208 55.300 0.179 0.000 1.081 26 M CB 0.143 32.806 32.600 0.105 0.000 1.500 26 M HN 0.343 nan 8.290 nan 0.000 0.438 27 Y N 4.849 125.256 120.300 0.179 0.000 2.328 27 Y HA 0.415 4.957 4.550 -0.012 0.000 0.336 27 Y C -0.033 175.962 175.900 0.159 0.000 0.960 27 Y CA -0.786 57.436 58.100 0.202 0.000 1.134 27 Y CB 0.850 39.547 38.460 0.395 0.000 1.166 27 Y HN 0.803 nan 8.280 nan 0.000 0.464 28 K N 4.908 125.083 120.400 -0.376 0.000 3.148 28 K HA -0.228 4.084 4.320 -0.013 0.000 0.267 28 K C 0.899 177.429 176.600 -0.117 0.000 0.996 28 K CA 0.915 57.004 56.287 -0.331 0.000 0.737 28 K CB -1.582 30.602 32.500 -0.527 0.000 1.308 28 K HN 1.337 nan 8.250 nan 0.000 0.470 29 G N 0.134 108.911 108.800 -0.040 0.000 2.189 29 G HA2 -0.383 3.569 3.960 -0.013 0.000 0.267 29 G HA3 -0.383 3.569 3.960 -0.013 0.000 0.267 29 G C -0.143 174.772 174.900 0.026 0.000 0.975 29 G CA 1.057 46.157 45.100 -0.001 0.000 0.644 29 G HN 0.644 nan 8.290 nan 0.000 0.537 30 Q N 0.107 119.938 119.800 0.051 0.000 2.340 30 Q HA 0.664 4.996 4.340 -0.013 0.000 0.268 30 Q C -3.016 173.059 176.000 0.125 0.000 1.031 30 Q CA -2.617 53.231 55.803 0.075 0.000 0.804 30 Q CB 3.129 31.906 28.738 0.066 0.000 1.286 30 Q HN 0.231 nan 8.270 nan 0.000 0.448 31 P HA 0.059 nan 4.420 nan 0.000 0.271 31 P C -1.032 176.337 177.300 0.115 0.000 1.220 31 P CA 0.149 63.317 63.100 0.113 0.000 0.768 31 P CB 0.787 32.532 31.700 0.075 0.000 0.848 32 M N 1.792 121.481 119.600 0.148 0.000 2.520 32 M HA 0.287 4.759 4.480 -0.013 0.000 0.283 32 M C -1.093 175.238 176.300 0.052 0.000 1.237 32 M CA -0.407 54.927 55.300 0.057 0.000 0.885 32 M CB 2.676 35.279 32.600 0.006 0.000 1.727 32 M HN 0.099 nan 8.290 nan 0.000 0.468 33 T N 2.971 117.487 114.554 -0.064 0.000 2.799 33 T HA 0.581 4.924 4.350 -0.013 0.000 0.286 33 T C -1.189 173.415 174.700 -0.160 0.000 0.973 33 T CA -0.018 62.073 62.100 -0.015 0.000 1.035 33 T CB 0.224 69.084 68.868 -0.012 0.000 0.932 33 T HN 0.318 nan 8.240 nan 0.000 0.469 34 F N 2.182 122.129 119.950 -0.004 0.000 2.482 34 F HA 0.601 5.121 4.527 -0.013 0.000 0.331 34 F C 0.403 176.185 175.800 -0.031 0.000 1.115 34 F CA -1.174 56.806 58.000 -0.032 0.000 0.955 34 F CB 1.633 40.584 39.000 -0.081 0.000 1.136 34 F HN 0.269 nan 8.300 nan 0.000 0.452 35 R N 3.826 124.404 120.500 0.130 0.000 2.294 35 R HA 0.497 4.829 4.340 -0.013 0.000 0.319 35 R C -1.411 174.928 176.300 0.065 0.000 0.984 35 R CA -0.441 55.704 56.100 0.075 0.000 0.861 35 R CB 0.448 30.775 30.300 0.046 0.000 1.104 35 R HN 0.726 nan 8.270 nan 0.000 0.451 36 L N 5.948 127.196 121.223 0.042 0.000 2.500 36 L HA 0.129 4.461 4.340 -0.013 0.000 0.272 36 L C 0.471 177.335 176.870 -0.010 0.000 1.149 36 L CA -0.074 54.769 54.840 0.005 0.000 0.897 36 L CB 0.098 42.166 42.059 0.015 0.000 1.178 36 L HN 0.528 nan 8.230 nan 0.000 0.473 37 L N 5.348 126.513 121.223 -0.097 0.000 2.485 37 L HA -0.043 4.289 4.340 -0.013 0.000 0.275 37 L C 1.163 178.042 176.870 0.015 0.000 1.207 37 L CA 0.180 54.945 54.840 -0.124 0.000 0.855 37 L CB 0.421 42.188 42.059 -0.486 0.000 1.114 37 L HN 0.688 nan 8.230 nan 0.000 0.485 38 L N 1.723 122.988 121.223 0.071 0.000 4.813 38 L HA -0.213 4.120 4.340 -0.013 0.000 0.434 38 L C -0.209 176.721 176.870 0.101 0.000 1.106 38 L CA 0.414 55.325 54.840 0.117 0.000 0.991 38 L CB -2.004 40.167 42.059 0.188 0.000 2.005 38 L HN 0.549 nan 8.230 nan 0.000 0.817 39 V N -4.337 115.626 119.914 0.082 0.000 2.823 39 V HA 0.843 4.955 4.120 -0.013 0.000 0.312 39 V C -0.563 175.565 176.094 0.056 0.000 1.072 39 V CA -0.740 61.598 62.300 0.064 0.000 0.937 39 V CB 2.724 34.575 31.823 0.046 0.000 1.013 39 V HN 0.051 nan 8.190 nan 0.000 0.430 40 D N 2.768 123.194 120.400 0.044 0.000 2.481 40 D HA 0.614 5.246 4.640 -0.013 0.000 0.246 40 D C 0.049 176.348 176.300 -0.001 0.000 1.109 40 D CA 0.086 54.108 54.000 0.035 0.000 0.845 40 D CB 2.086 42.912 40.800 0.044 0.000 1.160 40 D HN 1.045 nan 8.370 nan 0.000 0.534 41 T N -0.976 113.577 114.554 -0.001 0.000 2.940 41 T HA 0.687 5.030 4.350 -0.013 0.000 0.288 41 T C -2.645 172.042 174.700 -0.021 0.000 1.033 41 T CA -2.097 59.988 62.100 -0.026 0.000 1.033 41 T CB 1.980 70.842 68.868 -0.010 0.000 1.079 41 T HN -0.011 nan 8.240 nan 0.000 0.496 42 P HA 0.284 nan 4.420 nan 0.000 0.271 42 P C -0.607 176.696 177.300 0.005 0.000 1.216 42 P CA -0.188 62.897 63.100 -0.024 0.000 0.776 42 P CB 0.661 32.361 31.700 0.001 0.000 0.881 43 E N 0.222 120.431 120.200 0.014 0.000 2.235 43 E HA 0.299 4.641 4.350 -0.013 0.000 0.265 43 E C 0.762 177.386 176.600 0.040 0.000 0.940 43 E CA -0.610 55.816 56.400 0.044 0.000 0.819 43 E CB 1.147 30.903 29.700 0.094 0.000 1.206 43 E HN 0.431 nan 8.360 nan 0.000 0.409 44 T N -1.891 112.685 114.554 0.036 0.000 3.014 44 T HA 0.133 4.475 4.350 -0.013 0.000 0.250 44 T C 0.749 175.469 174.700 0.033 0.000 1.060 44 T CA 0.009 62.126 62.100 0.027 0.000 1.040 44 T CB 0.091 68.970 68.868 0.018 0.000 0.971 44 T HN 0.204 nan 8.240 nan 0.000 0.497 45 K N 1.679 122.102 120.400 0.037 0.000 3.135 45 K HA 0.206 4.518 4.320 -0.013 0.000 0.210 45 K C -0.379 176.235 176.600 0.023 0.000 1.176 45 K CA -0.468 55.830 56.287 0.018 0.000 1.064 45 K CB 0.224 32.719 32.500 -0.007 0.000 1.009 45 K HN 0.460 nan 8.250 nan 0.000 0.472 46 H N 2.640 121.694 119.070 -0.028 0.000 2.848 46 H HA 0.046 4.595 4.556 -0.013 0.000 0.317 46 H C -1.494 173.816 175.328 -0.031 0.000 1.046 46 H CA -1.336 54.694 56.048 -0.030 0.000 1.470 46 H CB 1.312 31.061 29.762 -0.022 0.000 1.483 46 H HN 0.121 nan 8.280 nan 0.000 0.548 47 P HA -0.171 nan 4.420 nan 0.000 0.216 47 P C 0.449 177.625 177.300 -0.207 0.000 1.150 47 P CA 1.502 64.413 63.100 -0.316 0.000 0.843 47 P CB 0.536 32.033 31.700 -0.337 0.000 0.787 48 K N -1.056 119.208 120.400 -0.228 0.000 2.365 48 K HA 0.144 4.456 4.320 -0.013 0.000 0.195 48 K C 1.946 178.656 176.600 0.184 0.000 1.079 48 K CA 0.659 56.970 56.287 0.041 0.000 0.979 48 K CB 0.301 32.853 32.500 0.086 0.000 0.929 48 K HN 0.060 nan 8.250 nan 0.000 0.523 49 K N -0.707 119.954 120.400 0.436 0.000 2.370 49 K HA 0.275 4.588 4.320 -0.013 0.000 0.194 49 K C 0.841 177.512 176.600 0.119 0.000 1.070 49 K CA 0.430 56.839 56.287 0.204 0.000 0.998 49 K CB 1.098 33.626 32.500 0.047 0.000 0.911 49 K HN 0.213 nan 8.250 nan 0.000 0.533 50 G N 1.305 110.194 108.800 0.149 0.000 2.609 50 G HA2 -0.301 3.652 3.960 -0.013 0.000 0.288 50 G HA3 -0.301 3.652 3.960 -0.013 0.000 0.288 50 G C -0.302 174.637 174.900 0.065 0.000 1.211 50 G CA -0.103 45.042 45.100 0.076 0.000 0.963 50 G HN 0.010 nan 8.290 nan 0.000 0.541 51 V N 2.773 122.702 119.914 0.025 0.000 2.385 51 V HA 0.491 4.603 4.120 -0.013 0.000 0.269 51 V C 0.524 176.607 176.094 -0.017 0.000 1.043 51 V CA -0.036 62.267 62.300 0.006 0.000 0.906 51 V CB 1.012 32.831 31.823 -0.007 0.000 0.995 51 V HN 0.610 nan 8.190 nan 0.000 0.467 52 E N 2.601 122.785 120.200 -0.027 0.000 2.280 52 E HA 0.397 4.739 4.350 -0.013 0.000 0.261 52 E C -0.395 176.176 176.600 -0.050 0.000 1.088 52 E CA -1.115 55.252 56.400 -0.055 0.000 0.915 52 E CB 1.212 30.862 29.700 -0.082 0.000 1.141 52 E HN 0.487 nan 8.360 nan 0.000 0.433 53 K N 0.745 121.111 120.400 -0.057 0.000 2.412 53 K HA -0.067 4.246 4.320 -0.013 0.000 0.281 53 K C -0.947 175.655 176.600 0.004 0.000 1.027 53 K CA 0.541 56.767 56.287 -0.102 0.000 0.989 53 K CB -0.105 32.347 32.500 -0.080 0.000 0.935 53 K HN 0.596 nan 8.250 nan 0.000 0.475 54 Y N 0.617 120.876 120.300 -0.068 0.000 4.929 54 Y HA -0.290 4.253 4.550 -0.011 0.000 0.253 54 Y C 1.435 177.300 175.900 -0.058 0.000 0.946 54 Y CA 1.343 59.401 58.100 -0.071 0.000 1.905 54 Y CB -1.911 36.484 38.460 -0.109 0.000 1.400 54 Y HN 0.832 nan 8.280 nan 0.000 0.531 55 G N -0.210 108.620 108.800 0.049 0.000 2.421 55 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.216 55 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.216 55 G C -0.568 174.352 174.900 0.033 0.000 1.171 55 G CA 1.559 46.678 45.100 0.031 0.000 0.775 55 G HN 0.391 nan 8.290 nan 0.000 0.543 56 P HA 0.008 nan 4.420 nan 0.000 0.217 56 P C 1.481 178.810 177.300 0.047 0.000 1.150 56 P CA 1.190 64.302 63.100 0.020 0.000 0.832 56 P CB 0.118 31.814 31.700 -0.006 0.000 0.787 57 E N -0.278 119.960 120.200 0.063 0.000 2.047 57 E HA -0.120 4.222 4.350 -0.013 0.000 0.191 57 E C 2.143 178.820 176.600 0.128 0.000 0.987 57 E CA 1.548 58.012 56.400 0.107 0.000 0.799 57 E CB -1.242 28.553 29.700 0.158 0.000 0.752 57 E HN 0.100 nan 8.360 nan 0.000 0.449 58 A N 0.222 123.098 122.820 0.095 0.000 1.933 58 A HA -0.195 4.118 4.320 -0.013 0.000 0.218 58 A C 2.329 179.987 177.584 0.122 0.000 1.175 58 A CA 1.848 53.928 52.037 0.073 0.000 0.628 58 A CB -0.784 18.226 19.000 0.017 0.000 0.814 58 A HN 0.239 nan 8.150 nan 0.000 0.444 59 S N -0.580 115.174 115.700 0.090 0.000 2.368 59 S HA -0.017 4.445 4.470 -0.013 0.000 0.224 59 S C 2.161 176.815 174.600 0.090 0.000 1.029 59 S CA 1.464 59.711 58.200 0.078 0.000 0.988 59 S CB -0.402 62.828 63.200 0.050 0.000 0.838 59 S HN 0.781 nan 8.310 nan 0.000 0.462 60 A N 0.077 122.955 122.820 0.097 0.000 1.968 60 A HA 0.064 4.376 4.320 -0.013 0.000 0.217 60 A C 1.903 179.549 177.584 0.102 0.000 1.169 60 A CA 1.172 53.258 52.037 0.081 0.000 0.638 60 A CB -0.853 18.190 19.000 0.072 0.000 0.812 60 A HN 0.640 nan 8.150 nan 0.000 0.446 61 F N 1.233 121.189 119.950 0.010 0.000 2.075 61 F HA -0.145 4.374 4.527 -0.013 0.000 0.297 61 F C 2.517 178.317 175.800 -0.001 0.000 1.113 61 F CA 2.335 60.339 58.000 0.006 0.000 1.218 61 F CB -0.568 38.437 39.000 0.008 0.000 0.984 61 F HN 0.197 nan 8.300 nan 0.000 0.472 62 T N 0.424 115.128 114.554 0.250 0.000 2.708 62 T HA -0.245 4.097 4.350 -0.013 0.000 0.266 62 T C 1.974 176.680 174.700 0.010 0.000 1.037 62 T CA 1.774 63.951 62.100 0.129 0.000 1.146 62 T CB -0.347 68.597 68.868 0.128 0.000 0.865 62 T HN 0.215 nan 8.240 nan 0.000 0.435 63 K N 0.716 121.125 120.400 0.016 0.000 2.032 63 K HA -0.180 4.132 4.320 -0.013 0.000 0.209 63 K C 2.309 178.881 176.600 -0.046 0.000 1.048 63 K CA 1.407 57.690 56.287 -0.007 0.000 0.927 63 K CB -0.031 32.473 32.500 0.007 0.000 0.712 63 K HN -0.033 nan 8.250 nan 0.000 0.441 64 K N 0.643 120.995 120.400 -0.080 0.000 2.032 64 K HA -0.107 4.206 4.320 -0.013 0.000 0.209 64 K C 2.016 178.524 176.600 -0.154 0.000 1.048 64 K CA 1.769 57.984 56.287 -0.120 0.000 0.927 64 K CB -0.242 32.159 32.500 -0.164 0.000 0.712 64 K HN 0.220 nan 8.250 nan 0.000 0.441 65 M N 0.020 119.486 119.600 -0.223 0.000 2.117 65 M HA -0.167 4.306 4.480 -0.013 0.000 0.262 65 M C 1.782 178.018 176.300 -0.108 0.000 1.065 65 M CA 1.727 56.902 55.300 -0.209 0.000 1.114 65 M CB 0.021 32.465 32.600 -0.260 0.000 1.361 65 M HN 0.075 nan 8.290 nan 0.000 0.408 66 V N -2.849 117.020 119.914 -0.075 0.000 2.591 66 V HA -0.091 4.021 4.120 -0.013 0.000 0.249 66 V C 1.615 177.686 176.094 -0.038 0.000 1.053 66 V CA 1.600 63.872 62.300 -0.047 0.000 1.068 66 V CB -1.125 30.679 31.823 -0.032 0.000 0.689 66 V HN 0.479 nan 8.190 nan 0.000 0.462 67 E N 1.221 121.397 120.200 -0.040 0.000 2.208 67 E HA -0.113 4.229 4.350 -0.013 0.000 0.193 67 E C 1.531 178.112 176.600 -0.032 0.000 0.988 67 E CA 1.519 57.901 56.400 -0.029 0.000 0.828 67 E CB -0.235 29.450 29.700 -0.026 0.000 0.763 67 E HN 0.780 nan 8.360 nan 0.000 0.478 68 N N 0.159 118.832 118.700 -0.045 0.000 2.280 68 N HA 0.121 4.854 4.740 -0.013 0.000 0.192 68 N C -0.227 175.262 175.510 -0.036 0.000 1.109 68 N CA -0.380 52.645 53.050 -0.042 0.000 0.855 68 N CB 0.738 39.193 38.487 -0.054 0.000 0.974 68 N HN -0.015 nan 8.380 nan 0.000 0.482 69 A N 0.969 123.769 122.820 -0.034 0.000 2.371 69 A HA 0.183 4.495 4.320 -0.013 0.000 0.257 69 A C 0.952 178.526 177.584 -0.016 0.000 1.089 69 A CA -0.259 51.763 52.037 -0.025 0.000 0.794 69 A CB 0.646 19.632 19.000 -0.024 0.000 1.029 69 A HN 0.171 nan 8.150 nan 0.000 0.488 70 K N 0.598 120.991 120.400 -0.012 0.000 2.166 70 K HA 0.046 4.359 4.320 -0.013 0.000 0.201 70 K C -0.159 176.438 176.600 -0.005 0.000 1.052 70 K CA 0.970 57.253 56.287 -0.008 0.000 0.969 70 K CB 0.056 32.552 32.500 -0.007 0.000 0.761 70 K HN 0.598 nan 8.250 nan 0.000 0.459 71 K N 1.099 121.497 120.400 -0.003 0.000 2.507 71 K HA 0.436 4.749 4.320 -0.013 0.000 0.251 71 K C -1.057 175.544 176.600 0.002 0.000 0.943 71 K CA -0.334 55.952 56.287 -0.001 0.000 0.794 71 K CB 2.522 35.021 32.500 -0.002 0.000 1.188 71 K HN -0.093 nan 8.250 nan 0.000 0.428 72 I N 2.484 123.052 120.570 -0.003 0.000 2.404 72 I HA 0.285 4.447 4.170 -0.013 0.000 0.293 72 I C -0.470 175.638 176.117 -0.015 0.000 0.992 72 I CA -0.555 60.739 61.300 -0.010 0.000 1.149 72 I CB 1.831 39.812 38.000 -0.032 0.000 1.315 72 I HN 0.525 nan 8.210 nan 0.000 0.446 73 E N 5.020 125.221 120.200 0.001 0.000 2.317 73 E HA 0.553 4.896 4.350 -0.013 0.000 0.270 73 E C -1.278 175.302 176.600 -0.034 0.000 0.885 73 E CA -0.856 55.531 56.400 -0.021 0.000 0.760 73 E CB 3.210 32.887 29.700 -0.039 0.000 1.227 73 E HN 0.392 nan 8.360 nan 0.000 0.434 74 V N -0.796 119.021 119.914 -0.163 0.000 2.581 74 V HA 0.632 4.744 4.120 -0.013 0.000 0.303 74 V C -0.496 175.450 176.094 -0.247 0.000 1.041 74 V CA -0.611 61.483 62.300 -0.345 0.000 0.907 74 V CB 1.735 33.075 31.823 -0.805 0.000 0.994 74 V HN 0.817 nan 8.190 nan 0.000 0.442 75 E N 3.195 123.296 120.200 -0.164 0.000 2.316 75 E HA 0.469 4.811 4.350 -0.013 0.000 0.254 75 E C -1.605 175.001 176.600 0.010 0.000 0.902 75 E CA -0.634 55.780 56.400 0.024 0.000 0.801 75 E CB 1.248 31.161 29.700 0.356 0.000 1.270 75 E HN 0.677 nan 8.360 nan 0.000 0.414 76 F N 2.042 122.059 119.950 0.113 0.000 2.410 76 F HA 0.184 4.704 4.527 -0.013 0.000 0.334 76 F C 1.304 177.196 175.800 0.152 0.000 1.134 76 F CA 0.053 58.107 58.000 0.091 0.000 1.227 76 F CB 0.562 39.608 39.000 0.078 0.000 1.194 76 F HN 0.471 nan 8.300 nan 0.000 0.571 77 D N 0.539 121.121 120.400 0.304 0.000 2.507 77 D HA 0.194 4.827 4.640 -0.013 0.000 0.280 77 D C 0.827 177.245 176.300 0.196 0.000 1.219 77 D CA -0.255 53.899 54.000 0.258 0.000 1.085 77 D CB 0.932 41.849 40.800 0.195 0.000 1.134 77 D HN 0.414 nan 8.370 nan 0.000 0.583 78 K N -0.589 119.895 120.400 0.140 0.000 2.365 78 K HA 0.130 4.442 4.320 -0.013 0.000 0.199 78 K C 1.127 177.773 176.600 0.076 0.000 1.045 78 K CA 0.381 56.727 56.287 0.099 0.000 0.962 78 K CB 0.194 32.739 32.500 0.075 0.000 0.759 78 K HN 0.300 nan 8.250 nan 0.000 0.469 79 G N 0.435 109.282 108.800 0.078 0.000 2.945 79 G HA2 0.116 4.068 3.960 -0.013 0.000 0.156 79 G HA3 0.116 4.068 3.960 -0.013 0.000 0.156 79 G C -0.870 174.053 174.900 0.038 0.000 1.375 79 G CA -0.588 44.545 45.100 0.055 0.000 1.039 79 G HN 0.035 nan 8.290 nan 0.000 0.586 80 Q N -0.314 119.501 119.800 0.024 0.000 2.304 80 Q HA 0.206 4.538 4.340 -0.013 0.000 0.301 80 Q C 1.125 177.138 176.000 0.021 0.000 1.063 80 Q CA 0.677 56.481 55.803 0.001 0.000 0.947 80 Q CB 0.841 29.572 28.738 -0.012 0.000 1.201 80 Q HN 0.443 nan 8.270 nan 0.000 0.389 81 R N 0.412 120.901 120.500 -0.017 0.000 2.362 81 R HA 0.103 4.436 4.340 -0.013 0.000 0.227 81 R C -0.050 176.285 176.300 0.059 0.000 0.905 81 R CA 0.522 56.635 56.100 0.023 0.000 1.067 81 R CB 0.566 30.680 30.300 -0.309 0.000 1.078 81 R HN 0.745 nan 8.270 nan 0.000 0.516 82 T N -1.240 113.312 114.554 -0.004 0.000 2.916 82 T HA 0.276 4.618 4.350 -0.013 0.000 0.305 82 T C -0.716 173.967 174.700 -0.027 0.000 1.119 82 T CA -1.186 60.900 62.100 -0.023 0.000 1.008 82 T CB 2.408 71.244 68.868 -0.054 0.000 1.129 82 T HN -0.003 nan 8.240 nan 0.000 0.480 83 D N 0.964 121.354 120.400 -0.017 0.000 2.478 83 D HA 0.294 4.926 4.640 -0.013 0.000 0.274 83 D C 1.251 177.514 176.300 -0.063 0.000 1.234 83 D CA -0.914 53.073 54.000 -0.021 0.000 1.069 83 D CB 0.614 41.438 40.800 0.040 0.000 1.113 83 D HN 0.577 nan 8.370 nan 0.000 0.571 84 K N -1.378 118.945 120.400 -0.128 0.000 2.211 84 K HA -0.155 4.157 4.320 -0.013 0.000 0.204 84 K C 0.982 177.331 176.600 -0.419 0.000 1.047 84 K CA 1.083 57.181 56.287 -0.315 0.000 0.935 84 K CB -0.226 31.978 32.500 -0.494 0.000 0.728 84 K HN 0.448 nan 8.250 nan 0.000 0.452 85 Y N -0.701 119.570 120.300 -0.049 0.000 2.468 85 Y HA 0.191 4.733 4.550 -0.013 0.000 0.268 85 Y C 1.277 177.147 175.900 -0.051 0.000 1.177 85 Y CA 0.277 58.350 58.100 -0.045 0.000 1.265 85 Y CB 0.786 39.222 38.460 -0.040 0.000 1.103 85 Y HN 0.223 nan 8.280 nan 0.000 0.522 86 G N 0.834 109.648 108.800 0.023 0.000 2.143 86 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.249 86 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.249 86 G C 0.254 175.129 174.900 -0.042 0.000 0.981 86 G CA -0.389 44.702 45.100 -0.015 0.000 0.665 86 G HN 0.344 nan 8.290 nan 0.000 0.528 87 R N 0.499 120.988 120.500 -0.019 0.000 2.390 87 R HA 0.487 4.820 4.340 -0.013 0.000 0.291 87 R C 1.132 177.339 176.300 -0.156 0.000 1.070 87 R CA 0.090 56.134 56.100 -0.093 0.000 1.014 87 R CB 0.864 31.151 30.300 -0.021 0.000 1.007 87 R HN 0.282 nan 8.270 nan 0.000 0.466 88 G N 2.769 111.326 108.800 -0.406 0.000 2.441 88 G HA2 0.207 4.159 3.960 -0.013 0.000 0.243 88 G HA3 0.207 4.159 3.960 -0.013 0.000 0.243 88 G C -0.286 174.600 174.900 -0.024 0.000 1.281 88 G CA -0.527 44.356 45.100 -0.362 0.000 0.854 88 G HN 0.387 nan 8.290 nan 0.000 0.560 89 L N 1.872 123.187 121.223 0.153 0.000 2.294 89 L HA 0.661 4.993 4.340 -0.013 0.000 0.283 89 L C 0.392 177.294 176.870 0.052 0.000 1.015 89 L CA -0.357 54.541 54.840 0.097 0.000 0.831 89 L CB 1.189 43.288 42.059 0.066 0.000 1.217 89 L HN 0.729 nan 8.230 nan 0.000 0.420 90 A N 2.592 125.360 122.820 -0.087 0.000 2.599 90 A HA 0.725 5.037 4.320 -0.013 0.000 0.290 90 A C -1.963 175.412 177.584 -0.349 0.000 1.101 90 A CA -0.526 51.322 52.037 -0.314 0.000 0.674 90 A CB 1.043 19.739 19.000 -0.508 0.000 1.277 90 A HN 0.398 nan 8.150 nan 0.000 0.419 91 Y N 0.802 121.055 120.300 -0.078 0.000 2.327 91 Y HA 0.533 5.076 4.550 -0.012 0.000 0.336 91 Y C 0.302 176.069 175.900 -0.222 0.000 1.035 91 Y CA -0.644 57.386 58.100 -0.116 0.000 1.165 91 Y CB 0.937 39.409 38.460 0.021 0.000 1.181 91 Y HN 0.330 nan 8.280 nan 0.000 0.494 92 I N 4.590 125.052 120.570 -0.180 0.000 2.377 92 I HA 0.244 4.407 4.170 -0.013 0.000 0.293 92 I C -0.841 175.100 176.117 -0.294 0.000 0.987 92 I CA -1.517 59.666 61.300 -0.196 0.000 1.185 92 I CB 0.852 38.741 38.000 -0.184 0.000 1.341 92 I HN 0.503 nan 8.210 nan 0.000 0.455 93 Y N 3.646 123.896 120.300 -0.084 0.000 2.352 93 Y HA 0.652 5.194 4.550 -0.013 0.000 0.339 93 Y C 0.359 176.221 175.900 -0.063 0.000 0.992 93 Y CA -0.965 57.098 58.100 -0.062 0.000 1.100 93 Y CB 2.008 40.432 38.460 -0.060 0.000 1.192 93 Y HN 0.621 nan 8.280 nan 0.000 0.458 94 A N 2.526 125.390 122.820 0.075 0.000 2.293 94 A HA 0.548 4.861 4.320 -0.013 0.000 0.312 94 A C -0.580 177.026 177.584 0.036 0.000 1.309 94 A CA -0.722 51.330 52.037 0.025 0.000 0.839 94 A CB 0.039 19.026 19.000 -0.020 0.000 1.155 94 A HN 0.889 nan 8.150 nan 0.000 0.501 95 D N 2.045 122.464 120.400 0.032 0.000 2.689 95 D HA -0.207 4.425 4.640 -0.013 0.000 0.237 95 D C 1.228 177.551 176.300 0.039 0.000 1.148 95 D CA 2.562 56.575 54.000 0.021 0.000 0.656 95 D CB -1.260 39.542 40.800 0.004 0.000 1.050 95 D HN 1.892 nan 8.370 nan 0.000 0.426 96 G N -1.077 107.766 108.800 0.071 0.000 2.234 96 G HA2 -0.358 3.595 3.960 -0.013 0.000 0.260 96 G HA3 -0.358 3.595 3.960 -0.013 0.000 0.260 96 G C 0.274 175.288 174.900 0.190 0.000 0.987 96 G CA 0.658 45.811 45.100 0.087 0.000 0.625 96 G HN 0.365 nan 8.290 nan 0.000 0.532 97 K N 0.646 121.132 120.400 0.144 0.000 2.211 97 K HA 0.451 4.763 4.320 -0.013 0.000 0.275 97 K C 0.331 176.941 176.600 0.016 0.000 1.024 97 K CA -0.728 55.613 56.287 0.091 0.000 0.887 97 K CB 1.453 33.973 32.500 0.034 0.000 1.084 97 K HN 0.342 nan 8.250 nan 0.000 0.463 98 M N 4.548 124.067 119.600 -0.134 0.000 2.251 98 M HA -0.037 4.435 4.480 -0.013 0.000 0.346 98 M C 0.861 177.023 176.300 -0.230 0.000 1.499 98 M CA -0.041 54.956 55.300 -0.505 0.000 1.128 98 M CB 0.612 32.827 32.600 -0.642 0.000 1.809 98 M HN 0.359 nan 8.290 nan 0.000 0.464 99 V N 4.932 124.729 119.914 -0.193 0.000 2.392 99 V HA -0.316 3.797 4.120 -0.013 0.000 0.249 99 V C 1.632 177.721 176.094 -0.009 0.000 1.059 99 V CA 2.204 64.482 62.300 -0.038 0.000 1.051 99 V CB -1.091 30.714 31.823 -0.031 0.000 0.658 99 V HN 0.826 nan 8.190 nan 0.000 0.455 100 N N 0.281 118.943 118.700 -0.063 0.000 2.069 100 N HA -0.190 4.542 4.740 -0.013 0.000 0.191 100 N C 1.918 177.421 175.510 -0.012 0.000 1.031 100 N CA 1.477 54.523 53.050 -0.006 0.000 0.852 100 N CB -0.395 38.129 38.487 0.060 0.000 1.018 100 N HN 0.486 nan 8.380 nan 0.000 0.423 101 E N 0.884 121.051 120.200 -0.055 0.000 2.072 101 E HA -0.037 4.305 4.350 -0.013 0.000 0.191 101 E C 1.787 178.378 176.600 -0.016 0.000 0.985 101 E CA 0.897 57.270 56.400 -0.045 0.000 0.801 101 E CB -0.156 29.492 29.700 -0.088 0.000 0.750 101 E HN 0.303 nan 8.360 nan 0.000 0.452 102 A N 1.463 124.298 122.820 0.026 0.000 1.908 102 A HA -0.178 4.135 4.320 -0.013 0.000 0.218 102 A C 2.470 180.028 177.584 -0.045 0.000 1.181 102 A CA 1.446 53.550 52.037 0.111 0.000 0.627 102 A CB -0.816 18.372 19.000 0.314 0.000 0.818 102 A HN 0.309 nan 8.150 nan 0.000 0.445 103 L N -0.692 120.478 121.223 -0.090 0.000 2.017 103 L HA -0.182 4.150 4.340 -0.013 0.000 0.208 103 L C 2.567 179.304 176.870 -0.223 0.000 1.073 103 L CA 1.309 55.964 54.840 -0.309 0.000 0.745 103 L CB -0.506 41.472 42.059 -0.135 0.000 0.894 103 L HN 0.268 nan 8.230 nan 0.000 0.432 104 V N -0.407 119.453 119.914 -0.090 0.000 2.358 104 V HA -0.254 3.858 4.120 -0.013 0.000 0.246 104 V C 2.611 178.698 176.094 -0.011 0.000 1.047 104 V CA 1.708 63.994 62.300 -0.022 0.000 1.035 104 V CB -0.597 31.235 31.823 0.016 0.000 0.658 104 V HN 0.399 nan 8.190 nan 0.000 0.452 105 R N 0.617 121.096 120.500 -0.035 0.000 2.120 105 R HA -0.162 4.170 4.340 -0.013 0.000 0.234 105 R C 2.033 178.313 176.300 -0.034 0.000 1.123 105 R CA 1.497 57.584 56.100 -0.022 0.000 0.975 105 R CB -0.498 29.796 30.300 -0.010 0.000 0.866 105 R HN 0.461 nan 8.270 nan 0.000 0.446 106 Q N -0.776 118.955 119.800 -0.115 0.000 2.403 106 Q HA 0.216 4.548 4.340 -0.013 0.000 0.203 106 Q C 0.370 176.289 176.000 -0.134 0.000 0.932 106 Q CA 0.780 56.490 55.803 -0.156 0.000 0.945 106 Q CB 0.329 28.830 28.738 -0.395 0.000 1.045 106 Q HN 0.493 nan 8.270 nan 0.000 0.511 107 G N 0.324 109.092 108.800 -0.054 0.000 2.198 107 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.260 107 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.260 107 G C 0.238 174.972 174.900 -0.276 0.000 1.025 107 G CA 0.590 45.677 45.100 -0.021 0.000 0.769 107 G HN 0.418 nan 8.290 nan 0.000 0.507 108 L N -0.614 120.443 121.223 -0.278 0.000 2.857 108 L HA 0.661 4.993 4.340 -0.013 0.000 0.249 108 L C 0.997 177.735 176.870 -0.221 0.000 1.172 108 L CA 0.548 55.208 54.840 -0.299 0.000 0.980 108 L CB 0.194 42.043 42.059 -0.350 0.000 1.299 108 L HN 0.667 nan 8.230 nan 0.000 0.535 109 A N -0.247 122.464 122.820 -0.181 0.000 2.597 109 A HA 0.659 4.971 4.320 -0.013 0.000 0.292 109 A C -1.359 176.199 177.584 -0.043 0.000 1.057 109 A CA -0.695 51.278 52.037 -0.107 0.000 0.674 109 A CB 1.496 20.459 19.000 -0.062 0.000 1.278 109 A HN 0.017 nan 8.150 nan 0.000 0.416 110 K N 0.274 120.667 120.400 -0.011 0.000 2.281 110 K HA 0.653 4.965 4.320 -0.013 0.000 0.242 110 K C -0.825 175.823 176.600 0.080 0.000 0.971 110 K CA -0.868 55.469 56.287 0.085 0.000 0.834 110 K CB 2.308 34.846 32.500 0.063 0.000 1.181 110 K HN 0.440 nan 8.250 nan 0.000 0.435 111 V N 2.551 122.526 119.914 0.101 0.000 2.521 111 V HA 0.099 4.212 4.120 -0.013 0.000 0.286 111 V C 0.533 176.670 176.094 0.071 0.000 1.034 111 V CA -0.219 62.126 62.300 0.075 0.000 1.045 111 V CB 0.684 32.542 31.823 0.058 0.000 0.974 111 V HN 0.901 nan 8.190 nan 0.000 0.480 112 A N 4.662 127.527 122.820 0.075 0.000 2.310 112 A HA 0.390 4.702 4.320 -0.013 0.000 0.260 112 A C -0.334 177.290 177.584 0.066 0.000 1.112 112 A CA -0.329 51.766 52.037 0.098 0.000 0.804 112 A CB 0.016 19.092 19.000 0.127 0.000 1.081 112 A HN 0.813 nan 8.150 nan 0.000 0.499 113 Y N 0.979 121.264 120.300 -0.025 0.000 2.569 113 Y HA 0.334 4.876 4.550 -0.012 0.000 0.332 113 Y C 0.144 175.858 175.900 -0.309 0.000 1.120 113 Y CA 0.389 58.395 58.100 -0.156 0.000 1.416 113 Y CB 0.203 38.556 38.460 -0.177 0.000 1.210 113 Y HN 0.373 nan 8.280 nan 0.000 0.528 114 V N 7.882 127.358 119.914 -0.730 0.000 2.583 114 V HA 0.055 4.167 4.120 -0.013 0.000 0.287 114 V C -0.889 174.816 176.094 -0.648 0.000 1.051 114 V CA -0.367 61.638 62.300 -0.493 0.000 1.010 114 V CB 0.363 32.006 31.823 -0.299 0.000 0.988 114 V HN 0.609 nan 8.190 nan 0.000 0.478 115 Y N 3.175 123.472 120.300 -0.004 0.000 2.376 115 Y HA 0.433 4.976 4.550 -0.012 0.000 0.326 115 Y C 0.491 176.408 175.900 0.028 0.000 0.970 115 Y CA -0.925 57.204 58.100 0.048 0.000 1.248 115 Y CB 1.065 39.584 38.460 0.098 0.000 1.117 115 Y HN 0.526 nan 8.280 nan 0.000 0.476 116 K N 4.362 124.831 120.400 0.115 0.000 2.380 116 K HA 0.100 4.413 4.320 -0.013 0.000 0.267 116 K C -1.603 175.059 176.600 0.103 0.000 0.990 116 K CA -1.213 55.123 56.287 0.082 0.000 0.946 116 K CB 0.511 33.038 32.500 0.044 0.000 0.937 116 K HN 0.391 nan 8.250 nan 0.000 0.491 117 P HA 0.045 nan 4.420 nan 0.000 0.256 117 P C -0.771 176.577 177.300 0.081 0.000 1.384 117 P CA 0.157 63.297 63.100 0.067 0.000 0.879 117 P CB 0.254 31.987 31.700 0.055 0.000 1.403 118 N N 2.670 121.431 118.700 0.102 0.000 3.303 118 N HA 0.023 4.756 4.740 -0.013 0.000 0.304 118 N C 0.397 175.982 175.510 0.126 0.000 1.302 118 N CA 0.117 53.236 53.050 0.114 0.000 1.213 118 N CB -0.538 38.013 38.487 0.107 0.000 1.481 118 N HN 0.317 nan 8.380 nan 0.000 0.546 119 N N -2.051 116.715 118.700 0.110 0.000 2.301 119 N HA 0.040 4.772 4.740 -0.013 0.000 0.247 119 N C 0.598 176.147 175.510 0.066 0.000 1.347 119 N CA -0.269 52.838 53.050 0.096 0.000 0.844 119 N CB -0.280 38.227 38.487 0.034 0.000 1.332 119 N HN -0.187 nan 8.380 nan 0.000 0.494 120 T N -0.015 114.568 114.554 0.048 0.000 2.699 120 T HA -0.144 4.198 4.350 -0.013 0.000 0.268 120 T C 0.548 175.100 174.700 -0.248 0.000 1.036 120 T CA 1.437 63.456 62.100 -0.135 0.000 1.147 120 T CB -0.303 68.412 68.868 -0.255 0.000 0.862 120 T HN 0.431 nan 8.240 nan 0.000 0.446 121 H N 0.518 119.569 119.070 -0.030 0.000 2.537 121 H HA 0.306 4.854 4.556 -0.013 0.000 0.295 121 H C 1.807 177.122 175.328 -0.021 0.000 1.054 121 H CA -0.119 55.852 56.048 -0.129 0.000 1.156 121 H CB -0.056 29.460 29.762 -0.410 0.000 1.468 121 H HN 0.577 nan 8.280 nan 0.000 0.551 122 E N 0.950 121.207 120.200 0.095 0.000 2.038 122 E HA -0.193 4.150 4.350 -0.013 0.000 0.195 122 E C 1.433 178.057 176.600 0.039 0.000 1.000 122 E CA 1.043 57.483 56.400 0.066 0.000 0.803 122 E CB 0.446 30.163 29.700 0.027 0.000 0.750 122 E HN 0.237 nan 8.360 nan 0.000 0.448 123 Q N 0.372 120.188 119.800 0.026 0.000 2.084 123 Q HA -0.178 4.154 4.340 -0.013 0.000 0.202 123 Q C 2.380 178.388 176.000 0.012 0.000 0.978 123 Q CA 1.010 56.820 55.803 0.011 0.000 0.844 123 Q CB -0.571 28.171 28.738 0.006 0.000 0.898 123 Q HN 0.345 nan 8.270 nan 0.000 0.426 124 L N 0.396 121.635 121.223 0.027 0.000 2.012 124 L HA -0.161 4.171 4.340 -0.013 0.000 0.210 124 L C 2.146 179.015 176.870 -0.002 0.000 1.073 124 L CA 1.558 56.402 54.840 0.007 0.000 0.748 124 L CB -0.611 41.447 42.059 -0.002 0.000 0.891 124 L HN 0.142 nan 8.230 nan 0.000 0.431 125 L N -0.899 120.334 121.223 0.018 0.000 2.046 125 L HA -0.176 4.156 4.340 -0.013 0.000 0.208 125 L C 2.794 179.671 176.870 0.013 0.000 1.077 125 L CA 1.298 56.150 54.840 0.021 0.000 0.747 125 L CB -0.578 41.515 42.059 0.056 0.000 0.896 125 L HN 0.243 nan 8.230 nan 0.000 0.432 126 R N 0.252 120.757 120.500 0.008 0.000 2.096 126 R HA -0.155 4.178 4.340 -0.013 0.000 0.235 126 R C 2.314 178.597 176.300 -0.029 0.000 1.127 126 R CA 1.202 57.297 56.100 -0.008 0.000 0.968 126 R CB -0.182 30.110 30.300 -0.015 0.000 0.861 126 R HN 0.380 nan 8.270 nan 0.000 0.440 127 K N -0.012 120.372 120.400 -0.026 0.000 2.026 127 K HA -0.053 4.259 4.320 -0.013 0.000 0.208 127 K C 2.218 178.792 176.600 -0.044 0.000 1.048 127 K CA 1.587 57.852 56.287 -0.037 0.000 0.929 127 K CB -0.038 32.446 32.500 -0.027 0.000 0.713 127 K HN 0.017 nan 8.250 nan 0.000 0.439 128 S N 1.101 116.782 115.700 -0.031 0.000 2.382 128 S HA -0.173 4.289 4.470 -0.013 0.000 0.228 128 S C 1.909 176.489 174.600 -0.034 0.000 1.027 128 S CA 1.136 59.319 58.200 -0.029 0.000 0.991 128 S CB -0.112 63.077 63.200 -0.018 0.000 0.823 128 S HN 0.357 nan 8.310 nan 0.000 0.469 129 E N 1.226 121.411 120.200 -0.025 0.000 2.106 129 E HA -0.124 4.218 4.350 -0.013 0.000 0.192 129 E C 2.135 178.624 176.600 -0.185 0.000 0.984 129 E CA 0.919 57.305 56.400 -0.024 0.000 0.806 129 E CB -0.211 29.509 29.700 0.033 0.000 0.750 129 E HN 0.479 nan 8.360 nan 0.000 0.458 130 A N 0.778 123.497 122.820 -0.168 0.000 1.902 130 A HA -0.248 4.064 4.320 -0.013 0.000 0.217 130 A C 2.119 179.573 177.584 -0.216 0.000 1.181 130 A CA 1.755 53.661 52.037 -0.218 0.000 0.623 130 A CB -0.580 18.335 19.000 -0.141 0.000 0.818 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 Q N -0.162 119.552 119.800 -0.143 0.000 2.046 131 Q HA -0.011 4.321 4.340 -0.013 0.000 0.200 131 Q C 2.099 178.023 176.000 -0.127 0.000 0.975 131 Q CA 2.189 57.925 55.803 -0.112 0.000 0.836 131 Q CB -0.661 28.037 28.738 -0.067 0.000 0.896 131 Q HN 0.547 nan 8.270 nan 0.000 0.428 132 A N 0.466 123.212 122.820 -0.123 0.000 1.902 132 A HA -0.213 4.100 4.320 -0.013 0.000 0.217 132 A C 2.087 179.536 177.584 -0.226 0.000 1.181 132 A CA 1.760 53.755 52.037 -0.069 0.000 0.623 132 A CB -0.571 18.476 19.000 0.078 0.000 0.818 132 A HN 0.375 nan 8.150 nan 0.000 0.443 133 K N -0.308 119.702 120.400 -0.650 0.000 2.026 133 K HA -0.172 4.140 4.320 -0.013 0.000 0.208 133 K C 2.214 178.581 176.600 -0.388 0.000 1.048 133 K CA 1.737 57.431 56.287 -0.989 0.000 0.929 133 K CB -0.174 31.577 32.500 -1.249 0.000 0.713 133 K HN 0.464 nan 8.250 nan 0.000 0.439 134 K N 1.024 121.256 120.400 -0.280 0.000 2.063 134 K HA -0.167 4.146 4.320 -0.013 0.000 0.208 134 K C 1.316 177.861 176.600 -0.093 0.000 1.048 134 K CA 1.785 57.978 56.287 -0.158 0.000 0.928 134 K CB 0.095 32.517 32.500 -0.130 0.000 0.713 134 K HN 0.199 nan 8.250 nan 0.000 0.442 135 E N 0.417 120.570 120.200 -0.077 0.000 2.502 135 E HA -0.038 4.304 4.350 -0.013 0.000 0.194 135 E C -0.525 176.078 176.600 0.005 0.000 1.062 135 E CA 0.124 56.507 56.400 -0.028 0.000 0.867 135 E CB 0.191 29.881 29.700 -0.017 0.000 0.888 135 E HN 0.191 nan 8.360 nan 0.000 0.510 136 K N 0.785 121.193 120.400 0.013 0.000 3.148 136 K HA -0.189 4.123 4.320 -0.013 0.000 0.267 136 K C -0.665 176.004 176.600 0.115 0.000 0.996 136 K CA 0.175 56.515 56.287 0.089 0.000 0.737 136 K CB -1.533 31.003 32.500 0.059 0.000 1.308 136 K HN 0.216 nan 8.250 nan 0.000 0.470 137 L N 1.161 122.472 121.223 0.147 0.000 2.331 137 L HA 0.139 4.471 4.340 -0.013 0.000 0.278 137 L C 1.525 178.387 176.870 -0.013 0.000 1.106 137 L CA -0.352 54.539 54.840 0.085 0.000 0.824 137 L CB 0.649 42.752 42.059 0.074 0.000 1.142 137 L HN 0.397 nan 8.230 nan 0.000 0.443 138 N N 2.015 120.643 118.700 -0.120 0.000 1.537 138 N HA -0.365 4.367 4.740 -0.013 0.000 0.143 138 N C 1.205 176.213 175.510 -0.837 0.000 0.407 138 N CA 2.398 55.182 53.050 -0.442 0.000 1.184 138 N CB -0.672 37.522 38.487 -0.489 0.000 1.383 138 N HN 0.514 nan 8.380 nan 0.000 0.425 139 I N 0.575 120.498 120.570 -1.078 0.000 2.300 139 I HA -0.217 3.946 4.170 -0.013 0.000 0.252 139 I C 2.077 177.756 176.117 -0.730 0.000 1.119 139 I CA 1.616 62.288 61.300 -1.047 0.000 1.384 139 I CB -0.437 36.878 38.000 -1.143 0.000 1.062 139 I HN 0.428 nan 8.210 nan 0.000 0.426 140 W N 0.147 121.315 121.300 -0.219 0.000 3.290 140 W HA 0.214 4.872 4.660 -0.004 0.000 0.287 140 W C 1.647 178.121 176.519 -0.075 0.000 1.288 140 W CA 0.076 57.351 57.345 -0.117 0.000 1.725 140 W CB -0.638 28.762 29.460 -0.100 0.000 1.103 140 W HN -0.020 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.748 115.700 0.081 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 141 S CA 0.000 58.252 58.200 0.087 0.000 1.107 141 S CB 0.000 63.246 63.200 0.077 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517