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 1stb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL 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 0.000 176.645 176.600 0.075 0.000 0.988 6 K CA 0.000 56.309 56.287 0.036 0.000 0.838 6 K CB 0.000 32.510 32.500 0.016 0.000 1.064 7 L N 2.576 123.877 121.223 0.131 0.000 2.454 7 L HA 0.567 4.905 4.340 -0.004 0.000 0.256 7 L C 0.065 177.135 176.870 0.334 0.000 1.136 7 L CA -0.622 54.364 54.840 0.243 0.000 0.804 7 L CB 0.415 42.619 42.059 0.242 0.000 1.181 7 L HN 0.742 nan 8.230 nan 0.000 0.469 8 H N -1.414 117.732 119.070 0.127 0.000 3.037 8 H HA 0.434 4.988 4.556 -0.003 0.000 0.336 8 H C -1.747 173.631 175.328 0.083 0.000 1.323 8 H CA -1.368 54.728 56.048 0.079 0.000 1.159 8 H CB 0.741 30.544 29.762 0.068 0.000 1.882 8 H HN 0.290 nan 8.280 nan 0.000 0.535 9 K N 1.654 121.983 120.400 -0.118 0.000 2.174 9 K HA 0.388 4.706 4.320 -0.004 0.000 0.275 9 K C -0.148 176.344 176.600 -0.180 0.000 1.015 9 K CA -0.401 55.784 56.287 -0.171 0.000 0.933 9 K CB 1.450 33.833 32.500 -0.196 0.000 1.025 9 K HN 0.704 nan 8.250 nan 0.000 0.463 10 E N 1.958 122.093 120.200 -0.108 0.000 2.312 10 E HA 0.350 4.697 4.350 -0.004 0.000 0.267 10 E C -2.577 174.046 176.600 0.038 0.000 0.894 10 E CA -2.226 54.173 56.400 -0.002 0.000 0.773 10 E CB 2.063 31.863 29.700 0.166 0.000 1.241 10 E HN 0.199 nan 8.360 nan 0.000 0.432 11 P HA 0.172 nan 4.420 nan 0.000 0.271 11 P C -1.448 175.905 177.300 0.089 0.000 1.218 11 P CA 0.036 63.160 63.100 0.040 0.000 0.780 11 P CB 0.813 32.526 31.700 0.021 0.000 0.901 12 A N 1.744 124.592 122.820 0.045 0.000 2.549 12 A HA 0.669 4.987 4.320 -0.004 0.000 0.297 12 A C -0.895 176.698 177.584 0.015 0.000 1.061 12 A CA -0.402 51.668 52.037 0.055 0.000 0.690 12 A CB 1.037 20.006 19.000 -0.051 0.000 1.287 12 A HN 0.365 nan 8.150 nan 0.000 0.402 13 T N 2.724 117.294 114.554 0.028 0.000 2.771 13 T HA 0.416 4.764 4.350 -0.004 0.000 0.281 13 T C 0.144 174.852 174.700 0.015 0.000 0.982 13 T CA -0.310 61.800 62.100 0.018 0.000 0.978 13 T CB 0.698 69.582 68.868 0.027 0.000 0.930 13 T HN 0.563 nan 8.240 nan 0.000 0.447 14 L N 4.766 125.991 121.223 0.003 0.000 2.490 14 L HA 0.216 4.554 4.340 -0.004 0.000 0.274 14 L C 0.442 177.326 176.870 0.022 0.000 1.201 14 L CA 0.491 55.334 54.840 0.005 0.000 0.869 14 L CB 0.334 42.392 42.059 -0.002 0.000 1.123 14 L HN 0.802 nan 8.230 nan 0.000 0.484 15 I N 3.161 123.752 120.570 0.035 0.000 3.366 15 I HA 0.047 4.215 4.170 -0.004 0.000 0.267 15 I C -0.003 176.133 176.117 0.032 0.000 1.149 15 I CA 0.203 61.526 61.300 0.039 0.000 1.436 15 I CB 0.398 38.431 38.000 0.055 0.000 1.379 15 I HN 0.595 nan 8.210 nan 0.000 0.460 16 K N 0.760 121.181 120.400 0.036 0.000 2.572 16 K HA 0.670 4.988 4.320 -0.004 0.000 0.263 16 K C -1.338 175.280 176.600 0.031 0.000 0.932 16 K CA -0.815 55.490 56.287 0.029 0.000 0.838 16 K CB 1.849 34.365 32.500 0.028 0.000 1.366 16 K HN -0.088 nan 8.250 nan 0.000 0.425 17 A N 2.877 125.711 122.820 0.024 0.000 2.363 17 A HA 0.529 4.847 4.320 -0.004 0.000 0.270 17 A C 0.419 178.020 177.584 0.028 0.000 1.121 17 A CA -0.735 51.318 52.037 0.026 0.000 0.800 17 A CB -0.148 18.864 19.000 0.021 0.000 1.052 17 A HN 0.807 nan 8.150 nan 0.000 0.493 18 I N 0.069 120.658 120.570 0.032 0.000 3.194 18 I HA 0.161 4.329 4.170 -0.004 0.000 0.271 18 I C 0.594 176.725 176.117 0.025 0.000 1.150 18 I CA 0.550 61.867 61.300 0.028 0.000 1.440 18 I CB 0.229 38.246 38.000 0.030 0.000 1.276 18 I HN 0.874 nan 8.210 nan 0.000 0.457 19 D N -0.841 119.576 120.400 0.028 0.000 3.057 19 D HA 0.127 4.765 4.640 -0.004 0.000 0.328 19 D C 1.016 177.337 176.300 0.036 0.000 1.317 19 D CA 0.175 54.191 54.000 0.026 0.000 0.973 19 D CB 0.226 41.035 40.800 0.014 0.000 1.424 19 D HN -0.051 nan 8.370 nan 0.000 0.569 20 G N -0.598 108.223 108.800 0.035 0.000 2.422 20 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.218 20 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.218 20 G C 0.676 175.602 174.900 0.044 0.000 1.146 20 G CA 1.652 46.779 45.100 0.045 0.000 0.769 20 G HN 0.699 nan 8.290 nan 0.000 0.547 21 D N -1.435 118.986 120.400 0.035 0.000 2.513 21 D HA 0.183 4.821 4.640 -0.004 0.000 0.222 21 D C 0.103 176.426 176.300 0.040 0.000 1.210 21 D CA -0.188 53.834 54.000 0.038 0.000 0.825 21 D CB 0.063 40.887 40.800 0.039 0.000 1.037 21 D HN 0.021 nan 8.370 nan 0.000 0.506 22 T N -0.033 114.546 114.554 0.040 0.000 2.937 22 T HA 0.596 4.944 4.350 -0.004 0.000 0.297 22 T C -0.838 173.895 174.700 0.055 0.000 0.991 22 T CA -0.606 61.523 62.100 0.047 0.000 0.990 22 T CB 2.240 71.125 68.868 0.029 0.000 0.991 22 T HN -0.099 nan 8.240 nan 0.000 0.440 23 V N 2.762 122.725 119.914 0.082 0.000 2.841 23 V HA 0.548 4.666 4.120 -0.004 0.000 0.310 23 V C -0.386 175.782 176.094 0.124 0.000 1.090 23 V CA -1.108 61.238 62.300 0.077 0.000 0.930 23 V CB 2.495 34.343 31.823 0.042 0.000 1.014 23 V HN 0.728 nan 8.190 nan 0.000 0.425 24 K N 3.516 123.978 120.400 0.103 0.000 2.211 24 K HA 0.761 5.079 4.320 -0.004 0.000 0.275 24 K C -1.403 175.274 176.600 0.129 0.000 1.024 24 K CA -0.348 56.020 56.287 0.136 0.000 0.887 24 K CB 0.855 33.410 32.500 0.092 0.000 1.084 24 K HN 0.580 nan 8.250 nan 0.000 0.463 25 L N 3.628 124.975 121.223 0.205 0.000 2.354 25 L HA 0.461 4.799 4.340 -0.004 0.000 0.269 25 L C -0.333 176.663 176.870 0.210 0.000 1.005 25 L CA -1.201 53.725 54.840 0.145 0.000 0.819 25 L CB 1.854 43.905 42.059 -0.013 0.000 1.311 25 L HN 0.509 nan 8.230 nan 0.000 0.423 26 M N 2.985 122.673 119.600 0.146 0.000 2.266 26 M HA 0.166 4.644 4.480 -0.004 0.000 0.340 26 M C -0.963 175.472 176.300 0.225 0.000 1.486 26 M CA 0.081 55.474 55.300 0.155 0.000 1.209 26 M CB -0.448 32.204 32.600 0.086 0.000 1.714 26 M HN 0.331 nan 8.290 nan 0.000 0.459 27 Y N 4.757 125.156 120.300 0.165 0.000 2.393 27 Y HA 0.283 4.832 4.550 -0.003 0.000 0.341 27 Y C 0.462 176.454 175.900 0.153 0.000 0.988 27 Y CA -0.891 57.319 58.100 0.183 0.000 1.078 27 Y CB 0.953 39.637 38.460 0.375 0.000 1.203 27 Y HN 0.606 nan 8.280 nan 0.000 0.453 28 K N 4.619 124.626 120.400 -0.654 0.000 3.264 28 K HA -0.228 4.090 4.320 -0.004 0.000 0.267 28 K C 0.894 177.401 176.600 -0.154 0.000 0.886 28 K CA 1.212 57.246 56.287 -0.422 0.000 0.665 28 K CB -1.820 30.341 32.500 -0.564 0.000 1.447 28 K HN 1.386 nan 8.250 nan 0.000 0.464 29 G N -0.535 108.225 108.800 -0.067 0.000 2.159 29 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.256 29 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.256 29 G C -0.195 174.717 174.900 0.019 0.000 0.977 29 G CA 0.573 45.663 45.100 -0.016 0.000 0.652 29 G HN 0.564 nan 8.290 nan 0.000 0.531 30 Q N -0.036 119.795 119.800 0.053 0.000 2.356 30 Q HA 0.605 4.943 4.340 -0.004 0.000 0.270 30 Q C -3.097 172.984 176.000 0.135 0.000 1.058 30 Q CA -2.579 53.275 55.803 0.084 0.000 0.802 30 Q CB 3.129 31.917 28.738 0.083 0.000 1.303 30 Q HN 0.244 nan 8.270 nan 0.000 0.444 31 P HA 0.045 nan 4.420 nan 0.000 0.270 31 P C -0.834 176.547 177.300 0.135 0.000 1.242 31 P CA 0.296 63.469 63.100 0.121 0.000 0.768 31 P CB 0.340 32.089 31.700 0.081 0.000 0.820 32 M N 0.584 120.295 119.600 0.185 0.000 2.578 32 M HA 0.504 4.982 4.480 -0.004 0.000 0.276 32 M C -1.024 175.371 176.300 0.158 0.000 1.245 32 M CA -0.742 54.633 55.300 0.125 0.000 0.871 32 M CB 1.798 34.432 32.600 0.056 0.000 1.722 32 M HN -0.146 nan 8.290 nan 0.000 0.473 33 T N 1.927 116.514 114.554 0.055 0.000 2.817 33 T HA 0.591 4.939 4.350 -0.004 0.000 0.293 33 T C -1.204 173.499 174.700 0.005 0.000 0.964 33 T CA 0.121 62.268 62.100 0.077 0.000 1.085 33 T CB 0.052 68.938 68.868 0.030 0.000 0.921 33 T HN 0.372 nan 8.240 nan 0.000 0.502 34 F N 2.059 122.010 119.950 0.001 0.000 2.480 34 F HA 0.701 5.225 4.527 -0.004 0.000 0.329 34 F C 0.587 176.370 175.800 -0.027 0.000 1.091 34 F CA -0.975 57.011 58.000 -0.023 0.000 0.972 34 F CB 1.910 40.873 39.000 -0.062 0.000 1.150 34 F HN 0.428 nan 8.300 nan 0.000 0.467 35 R N 1.416 121.990 120.500 0.123 0.000 3.412 35 R HA 0.797 5.134 4.340 -0.004 0.000 0.216 35 R C -2.158 174.175 176.300 0.056 0.000 1.677 35 R CA -0.335 55.803 56.100 0.063 0.000 0.931 35 R CB 0.153 30.458 30.300 0.008 0.000 2.019 35 R HN 0.479 nan 8.270 nan 0.000 0.537 36 L N 1.062 122.252 121.223 -0.055 0.000 2.386 36 L HA 0.471 4.809 4.340 -0.004 0.000 0.271 36 L C -0.971 175.931 176.870 0.053 0.000 0.993 36 L CA -0.453 54.343 54.840 -0.074 0.000 0.819 36 L CB 1.609 43.445 42.059 -0.372 0.000 1.294 36 L HN 0.627 nan 8.230 nan 0.000 0.414 37 L N 3.508 124.772 121.223 0.069 0.000 4.560 37 L HA -0.214 4.124 4.340 -0.004 0.000 0.415 37 L C -0.826 176.104 176.870 0.100 0.000 1.123 37 L CA 1.014 55.912 54.840 0.096 0.000 0.991 37 L CB -1.981 40.170 42.059 0.154 0.000 2.127 37 L HN 0.422 nan 8.230 nan 0.000 0.765 38 L N -1.536 119.758 121.223 0.118 0.000 2.354 38 L HA 0.809 5.147 4.340 -0.004 0.000 0.264 38 L C -0.173 176.787 176.870 0.151 0.000 1.008 38 L CA -0.846 54.054 54.840 0.101 0.000 0.819 38 L CB 2.769 44.869 42.059 0.068 0.000 1.339 38 L HN -0.282 nan 8.230 nan 0.000 0.420 39 V N 2.631 122.603 119.914 0.096 0.000 2.385 39 V HA 0.213 4.331 4.120 -0.004 0.000 0.277 39 V C -0.789 175.323 176.094 0.030 0.000 1.012 39 V CA -0.594 61.771 62.300 0.108 0.000 0.832 39 V CB 1.499 33.380 31.823 0.096 0.000 1.028 39 V HN 0.855 nan 8.190 nan 0.000 0.436 40 D N 3.806 124.222 120.400 0.026 0.000 2.368 40 D HA 0.078 4.716 4.640 -0.004 0.000 0.240 40 D C 0.421 176.715 176.300 -0.011 0.000 1.169 40 D CA 0.103 54.099 54.000 -0.006 0.000 0.906 40 D CB 1.529 42.330 40.800 0.003 0.000 1.187 40 D HN 0.543 nan 8.370 nan 0.000 0.435 41 T N -0.520 114.018 114.554 -0.026 0.000 2.851 41 T HA 0.339 4.687 4.350 -0.004 0.000 0.298 41 T C -2.431 172.249 174.700 -0.033 0.000 0.977 41 T CA -1.377 60.704 62.100 -0.032 0.000 1.126 41 T CB 0.658 69.511 68.868 -0.026 0.000 0.916 41 T HN 0.150 nan 8.240 nan 0.000 0.529 42 P HA 0.157 nan 4.420 nan 0.000 0.270 42 P C 0.547 177.813 177.300 -0.058 0.000 1.223 42 P CA -0.183 62.879 63.100 -0.064 0.000 0.785 42 P CB 0.476 32.103 31.700 -0.122 0.000 0.923 43 E N 0.016 120.192 120.200 -0.040 0.000 2.318 43 E HA -0.043 4.305 4.350 -0.004 0.000 0.193 43 E C 0.134 176.708 176.600 -0.044 0.000 0.998 43 E CA 0.823 57.203 56.400 -0.033 0.000 0.859 43 E CB 0.335 30.027 29.700 -0.013 0.000 0.812 43 E HN 0.329 nan 8.360 nan 0.000 0.492 44 T N 0.251 114.771 114.554 -0.057 0.000 3.446 44 T HA 0.176 4.523 4.350 -0.004 0.000 0.289 44 T C -0.647 173.970 174.700 -0.140 0.000 1.203 44 T CA -0.670 61.394 62.100 -0.060 0.000 1.645 44 T CB 0.420 69.280 68.868 -0.013 0.000 0.841 44 T HN -0.094 nan 8.240 nan 0.000 0.617 45 K N 0.833 121.084 120.400 -0.248 0.000 2.202 45 K HA 0.277 4.594 4.320 -0.004 0.000 0.238 45 K C 0.808 177.116 176.600 -0.485 0.000 1.070 45 K CA -0.096 55.842 56.287 -0.581 0.000 0.859 45 K CB 0.401 32.683 32.500 -0.363 0.000 1.140 45 K HN 0.606 nan 8.250 nan 0.000 0.515 46 H N -1.110 117.951 119.070 -0.015 0.000 2.326 46 H HA 0.092 4.648 4.556 -0.001 0.000 0.272 46 H C -1.110 174.216 175.328 -0.003 0.000 0.949 46 H CA 0.165 56.206 56.048 -0.012 0.000 1.175 46 H CB -1.415 28.338 29.762 -0.015 0.000 1.462 46 H HN 0.462 nan 8.280 nan 0.000 0.514 47 P HA -0.092 nan 4.420 nan 0.000 0.215 47 P C 1.284 178.577 177.300 -0.012 0.000 1.157 47 P CA 1.435 64.549 63.100 0.022 0.000 0.868 47 P CB 0.049 31.760 31.700 0.019 0.000 0.788 48 K N -0.587 119.780 120.400 -0.056 0.000 2.525 48 K HA -0.005 4.312 4.320 -0.004 0.000 0.192 48 K C 0.794 177.360 176.600 -0.056 0.000 1.029 48 K CA 0.278 56.528 56.287 -0.062 0.000 1.029 48 K CB -0.103 32.346 32.500 -0.086 0.000 0.814 48 K HN 0.078 nan 8.250 nan 0.000 0.503 49 K N -1.620 118.755 120.400 -0.041 0.000 3.595 49 K HA -0.269 4.049 4.320 -0.004 0.000 0.284 49 K C 0.667 177.246 176.600 -0.035 0.000 1.150 49 K CA 1.220 57.495 56.287 -0.021 0.000 1.056 49 K CB -0.641 31.851 32.500 -0.014 0.000 1.354 49 K HN 0.558 nan 8.250 nan 0.000 0.448 50 G N -1.097 107.662 108.800 -0.069 0.000 2.600 50 G HA2 0.192 4.150 3.960 -0.004 0.000 0.103 50 G HA3 0.192 4.150 3.960 -0.004 0.000 0.103 50 G C -1.204 173.648 174.900 -0.080 0.000 1.090 50 G CA -0.352 44.709 45.100 -0.065 0.000 1.090 50 G HN 0.096 nan 8.290 nan 0.000 0.500 51 V N 2.799 122.677 119.914 -0.061 0.000 2.425 51 V HA 0.244 4.362 4.120 -0.004 0.000 0.276 51 V C 0.490 176.539 176.094 -0.074 0.000 1.017 51 V CA 0.276 62.539 62.300 -0.062 0.000 1.062 51 V CB 0.445 32.238 31.823 -0.051 0.000 0.997 51 V HN 0.474 nan 8.190 nan 0.000 0.476 52 E N 3.597 123.750 120.200 -0.078 0.000 2.349 52 E HA 0.238 4.585 4.350 -0.004 0.000 0.262 52 E C 0.028 176.556 176.600 -0.120 0.000 1.088 52 E CA -0.743 55.606 56.400 -0.086 0.000 0.899 52 E CB 1.242 30.899 29.700 -0.072 0.000 1.044 52 E HN 0.480 nan 8.360 nan 0.000 0.420 53 K N 1.276 121.586 120.400 -0.150 0.000 2.447 53 K HA -0.077 4.240 4.320 -0.004 0.000 0.281 53 K C -0.565 175.881 176.600 -0.257 0.000 1.031 53 K CA 0.416 56.528 56.287 -0.292 0.000 1.019 53 K CB 0.088 32.419 32.500 -0.282 0.000 0.918 53 K HN 0.491 nan 8.250 nan 0.000 0.476 54 Y N 0.218 120.468 120.300 -0.083 0.000 4.782 54 Y HA -0.315 4.228 4.550 -0.011 0.000 0.273 54 Y C 1.479 177.330 175.900 -0.082 0.000 0.984 54 Y CA 1.309 59.354 58.100 -0.092 0.000 1.897 54 Y CB -2.060 36.318 38.460 -0.135 0.000 1.230 54 Y HN 0.922 nan 8.280 nan 0.000 0.470 55 G N 0.254 109.060 108.800 0.010 0.000 2.446 55 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.217 55 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.217 55 G C -0.190 174.714 174.900 0.006 0.000 1.168 55 G CA 1.561 46.659 45.100 -0.003 0.000 0.771 55 G HN 0.449 nan 8.290 nan 0.000 0.551 56 P HA 0.009 nan 4.420 nan 0.000 0.223 56 P C 0.996 178.320 177.300 0.041 0.000 1.151 56 P CA 1.169 64.273 63.100 0.006 0.000 0.787 56 P CB 0.229 31.918 31.700 -0.018 0.000 0.788 57 E N 0.582 120.824 120.200 0.071 0.000 2.076 57 E HA -0.006 4.342 4.350 -0.004 0.000 0.190 57 E C 2.352 179.020 176.600 0.113 0.000 0.979 57 E CA 1.261 57.728 56.400 0.112 0.000 0.807 57 E CB -1.158 28.648 29.700 0.177 0.000 0.761 57 E HN 0.140 nan 8.360 nan 0.000 0.454 58 A N 0.649 123.512 122.820 0.072 0.000 1.908 58 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 58 A C 2.292 179.930 177.584 0.090 0.000 1.181 58 A CA 1.947 54.006 52.037 0.037 0.000 0.627 58 A CB -0.693 18.307 19.000 -0.001 0.000 0.818 58 A HN 0.215 nan 8.150 nan 0.000 0.445 59 S N 0.202 115.943 115.700 0.069 0.000 2.356 59 S HA -0.055 4.413 4.470 -0.004 0.000 0.223 59 S C 2.316 176.968 174.600 0.086 0.000 1.032 59 S CA 1.246 59.485 58.200 0.066 0.000 1.005 59 S CB -0.583 62.640 63.200 0.038 0.000 0.867 59 S HN 0.821 nan 8.310 nan 0.000 0.449 60 A N 1.110 123.986 122.820 0.093 0.000 1.902 60 A HA -0.063 4.255 4.320 -0.004 0.000 0.217 60 A C 1.914 179.568 177.584 0.116 0.000 1.181 60 A CA 1.409 53.497 52.037 0.086 0.000 0.623 60 A CB -0.899 18.150 19.000 0.081 0.000 0.818 60 A HN 0.458 nan 8.150 nan 0.000 0.443 61 F N 1.292 121.245 119.950 0.005 0.000 2.102 61 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 61 F C 2.546 178.344 175.800 -0.004 0.000 1.105 61 F CA 2.356 60.356 58.000 0.000 0.000 1.239 61 F CB -0.598 38.401 39.000 -0.001 0.000 0.991 61 F HN 0.211 nan 8.300 nan 0.000 0.474 62 T N 0.369 115.082 114.554 0.266 0.000 2.777 62 T HA -0.205 4.143 4.350 -0.004 0.000 0.266 62 T C 2.015 176.737 174.700 0.036 0.000 1.040 62 T CA 1.496 63.682 62.100 0.142 0.000 1.141 62 T CB -0.307 68.634 68.868 0.122 0.000 0.868 62 T HN 0.220 nan 8.240 nan 0.000 0.444 63 K N 1.143 121.564 120.400 0.034 0.000 2.020 63 K HA -0.189 4.129 4.320 -0.004 0.000 0.212 63 K C 2.225 178.809 176.600 -0.027 0.000 1.050 63 K CA 1.562 57.853 56.287 0.007 0.000 0.929 63 K CB -0.060 32.449 32.500 0.015 0.000 0.714 63 K HN 0.199 nan 8.250 nan 0.000 0.443 64 K N 0.342 120.710 120.400 -0.054 0.000 2.057 64 K HA -0.134 4.184 4.320 -0.004 0.000 0.207 64 K C 2.153 178.677 176.600 -0.128 0.000 1.049 64 K CA 1.808 58.039 56.287 -0.093 0.000 0.931 64 K CB -0.157 32.268 32.500 -0.125 0.000 0.714 64 K HN 0.205 nan 8.250 nan 0.000 0.440 65 M N 0.854 120.343 119.600 -0.184 0.000 2.202 65 M HA -0.167 4.311 4.480 -0.004 0.000 0.262 65 M C 1.830 178.080 176.300 -0.083 0.000 1.063 65 M CA 1.538 56.736 55.300 -0.170 0.000 1.097 65 M CB 0.104 32.581 32.600 -0.205 0.000 1.382 65 M HN 0.112 nan 8.290 nan 0.000 0.413 66 V N -3.489 116.393 119.914 -0.053 0.000 2.825 66 V HA 0.011 4.128 4.120 -0.004 0.000 0.246 66 V C 1.776 177.853 176.094 -0.030 0.000 1.068 66 V CA 1.312 63.592 62.300 -0.033 0.000 1.088 66 V CB -0.914 30.896 31.823 -0.021 0.000 0.733 66 V HN 0.364 nan 8.190 nan 0.000 0.468 67 E N 1.991 122.172 120.200 -0.031 0.000 2.085 67 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 67 E C 1.731 178.314 176.600 -0.028 0.000 0.994 67 E CA 1.793 58.178 56.400 -0.025 0.000 0.801 67 E CB -0.185 29.500 29.700 -0.025 0.000 0.743 67 E HN 0.696 nan 8.360 nan 0.000 0.453 68 N N -0.108 118.568 118.700 -0.039 0.000 2.322 68 N HA 0.122 4.859 4.740 -0.004 0.000 0.194 68 N C -0.488 175.002 175.510 -0.034 0.000 1.126 68 N CA 0.338 53.365 53.050 -0.038 0.000 0.845 68 N CB 0.575 39.032 38.487 -0.050 0.000 0.976 68 N HN 0.036 nan 8.380 nan 0.000 0.475 69 A N 0.965 123.767 122.820 -0.030 0.000 2.407 69 A HA 0.184 4.501 4.320 -0.004 0.000 0.248 69 A C 1.148 178.723 177.584 -0.015 0.000 1.082 69 A CA -0.241 51.782 52.037 -0.023 0.000 0.785 69 A CB 0.769 19.759 19.000 -0.017 0.000 1.020 69 A HN 0.084 nan 8.150 nan 0.000 0.489 70 K N 0.399 120.792 120.400 -0.012 0.000 2.155 70 K HA -0.042 4.276 4.320 -0.004 0.000 0.203 70 K C 0.313 176.909 176.600 -0.006 0.000 1.052 70 K CA 1.650 57.932 56.287 -0.009 0.000 0.948 70 K CB -0.099 32.397 32.500 -0.007 0.000 0.728 70 K HN 0.778 nan 8.250 nan 0.000 0.448 71 K N -0.089 120.308 120.400 -0.004 0.000 2.578 71 K HA 0.342 4.660 4.320 -0.004 0.000 0.269 71 K C -1.513 175.087 176.600 0.000 0.000 0.941 71 K CA -0.660 55.625 56.287 -0.003 0.000 0.847 71 K CB 1.328 33.825 32.500 -0.004 0.000 1.397 71 K HN -0.164 nan 8.250 nan 0.000 0.422 72 I N 1.774 122.341 120.570 -0.005 0.000 2.441 72 I HA 0.320 4.488 4.170 -0.004 0.000 0.295 72 I C -0.694 175.415 176.117 -0.013 0.000 0.994 72 I CA -0.555 60.740 61.300 -0.008 0.000 1.144 72 I CB 2.007 39.987 38.000 -0.033 0.000 1.314 72 I HN 0.631 nan 8.210 nan 0.000 0.445 73 E N 4.791 124.993 120.200 0.004 0.000 2.317 73 E HA 0.593 4.941 4.350 -0.004 0.000 0.270 73 E C -1.296 175.293 176.600 -0.020 0.000 0.885 73 E CA -0.913 55.477 56.400 -0.017 0.000 0.760 73 E CB 2.943 32.619 29.700 -0.039 0.000 1.227 73 E HN 0.381 nan 8.360 nan 0.000 0.434 74 V N -1.047 118.789 119.914 -0.130 0.000 2.667 74 V HA 0.601 4.719 4.120 -0.004 0.000 0.308 74 V C -0.403 175.568 176.094 -0.205 0.000 1.048 74 V CA -0.683 61.446 62.300 -0.284 0.000 0.928 74 V CB 1.761 33.149 31.823 -0.724 0.000 1.004 74 V HN 0.793 nan 8.190 nan 0.000 0.444 75 E N 2.675 122.809 120.200 -0.111 0.000 2.279 75 E HA 0.479 4.827 4.350 -0.004 0.000 0.252 75 E C -1.616 175.001 176.600 0.029 0.000 0.894 75 E CA -0.599 55.848 56.400 0.077 0.000 0.785 75 E CB 1.196 31.149 29.700 0.422 0.000 1.237 75 E HN 0.687 nan 8.360 nan 0.000 0.418 76 F N 1.978 122.008 119.950 0.134 0.000 2.389 76 F HA 0.172 4.697 4.527 -0.003 0.000 0.337 76 F C 1.371 177.249 175.800 0.131 0.000 1.112 76 F CA -0.202 57.849 58.000 0.086 0.000 1.192 76 F CB 0.535 39.576 39.000 0.069 0.000 1.185 76 F HN 0.435 nan 8.300 nan 0.000 0.552 77 D N 0.743 121.285 120.400 0.237 0.000 2.403 77 D HA 0.138 4.776 4.640 -0.004 0.000 0.278 77 D C 0.635 177.043 176.300 0.180 0.000 1.230 77 D CA -0.033 54.095 54.000 0.214 0.000 1.062 77 D CB 0.686 41.564 40.800 0.130 0.000 1.119 77 D HN 0.499 nan 8.370 nan 0.000 0.557 78 K N -0.557 119.920 120.400 0.128 0.000 2.358 78 K HA 0.282 4.600 4.320 -0.004 0.000 0.197 78 K C 0.982 177.625 176.600 0.071 0.000 1.025 78 K CA -0.349 55.997 56.287 0.097 0.000 1.104 78 K CB 1.041 33.586 32.500 0.075 0.000 0.855 78 K HN 0.230 nan 8.250 nan 0.000 0.531 79 G N 1.866 110.710 108.800 0.072 0.000 2.882 79 G HA2 0.012 3.970 3.960 -0.004 0.000 0.164 79 G HA3 0.012 3.970 3.960 -0.004 0.000 0.164 79 G C -0.722 174.199 174.900 0.034 0.000 1.429 79 G CA -0.484 44.646 45.100 0.051 0.000 1.059 79 G HN 0.232 nan 8.290 nan 0.000 0.581 80 Q N -0.420 119.395 119.800 0.024 0.000 2.337 80 Q HA 0.326 4.664 4.340 -0.004 0.000 0.270 80 Q C 0.406 176.411 176.000 0.008 0.000 1.002 80 Q CA -0.189 55.613 55.803 -0.002 0.000 0.888 80 Q CB 1.078 29.809 28.738 -0.011 0.000 1.222 80 Q HN 0.253 nan 8.270 nan 0.000 0.400 81 R N 1.173 121.645 120.500 -0.047 0.000 2.310 81 R HA 0.207 4.545 4.340 -0.004 0.000 0.202 81 R C -0.323 175.965 176.300 -0.021 0.000 0.933 81 R CA 0.496 56.564 56.100 -0.054 0.000 1.054 81 R CB 0.481 30.582 30.300 -0.332 0.000 0.985 81 R HN 0.702 nan 8.270 nan 0.000 0.489 82 T N 0.052 114.583 114.554 -0.039 0.000 2.933 82 T HA 0.228 4.575 4.350 -0.004 0.000 0.305 82 T C -1.109 173.570 174.700 -0.035 0.000 1.092 82 T CA -1.112 60.955 62.100 -0.055 0.000 1.008 82 T CB 2.301 71.123 68.868 -0.076 0.000 1.102 82 T HN 0.113 nan 8.240 nan 0.000 0.469 83 D N 0.810 121.195 120.400 -0.025 0.000 2.529 83 D HA 0.239 4.877 4.640 -0.004 0.000 0.273 83 D C 1.294 177.557 176.300 -0.061 0.000 1.197 83 D CA -0.859 53.131 54.000 -0.016 0.000 1.070 83 D CB 0.650 41.474 40.800 0.038 0.000 1.134 83 D HN 0.568 nan 8.370 nan 0.000 0.590 84 K N -0.810 119.513 120.400 -0.129 0.000 2.281 84 K HA -0.195 4.123 4.320 -0.004 0.000 0.203 84 K C 0.826 177.204 176.600 -0.369 0.000 1.046 84 K CA 1.142 57.267 56.287 -0.270 0.000 0.938 84 K CB -0.535 31.734 32.500 -0.385 0.000 0.737 84 K HN 0.417 nan 8.250 nan 0.000 0.458 85 Y N 0.635 120.895 120.300 -0.067 0.000 2.468 85 Y HA 0.245 4.794 4.550 -0.002 0.000 0.268 85 Y C 1.365 177.227 175.900 -0.065 0.000 1.177 85 Y CA 0.243 58.304 58.100 -0.065 0.000 1.265 85 Y CB 0.735 39.153 38.460 -0.071 0.000 1.103 85 Y HN 0.363 nan 8.280 nan 0.000 0.522 86 G N 0.972 109.782 108.800 0.017 0.000 2.143 86 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.248 86 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.248 86 G C 0.227 175.103 174.900 -0.041 0.000 0.991 86 G CA -0.298 44.792 45.100 -0.017 0.000 0.689 86 G HN 0.338 nan 8.290 nan 0.000 0.522 87 R N 0.274 120.758 120.500 -0.027 0.000 2.357 87 R HA 0.504 4.842 4.340 -0.004 0.000 0.296 87 R C 1.149 177.324 176.300 -0.208 0.000 1.052 87 R CA 0.019 56.057 56.100 -0.103 0.000 0.988 87 R CB 0.889 31.166 30.300 -0.040 0.000 1.025 87 R HN 0.283 nan 8.270 nan 0.000 0.469 88 G N 2.421 110.922 108.800 -0.497 0.000 2.491 88 G HA2 0.218 4.175 3.960 -0.004 0.000 0.238 88 G HA3 0.218 4.175 3.960 -0.004 0.000 0.238 88 G C -0.368 174.402 174.900 -0.216 0.000 1.277 88 G CA -0.476 44.255 45.100 -0.616 0.000 0.851 88 G HN 0.371 nan 8.290 nan 0.000 0.573 89 L N 1.764 123.008 121.223 0.035 0.000 2.316 89 L HA 0.657 4.994 4.340 -0.004 0.000 0.280 89 L C 0.338 177.242 176.870 0.056 0.000 1.006 89 L CA -0.448 54.422 54.840 0.050 0.000 0.836 89 L CB 1.360 43.441 42.059 0.036 0.000 1.221 89 L HN 0.720 nan 8.230 nan 0.000 0.418 90 A N 2.376 125.175 122.820 -0.034 0.000 2.593 90 A HA 0.766 5.084 4.320 -0.004 0.000 0.290 90 A C -1.865 175.547 177.584 -0.287 0.000 1.126 90 A CA -0.500 51.404 52.037 -0.222 0.000 0.695 90 A CB 1.128 19.947 19.000 -0.303 0.000 1.290 90 A HN 0.411 nan 8.150 nan 0.000 0.414 91 Y N 1.024 121.327 120.300 0.005 0.000 2.350 91 Y HA 0.474 5.022 4.550 -0.005 0.000 0.340 91 Y C 0.393 176.226 175.900 -0.111 0.000 1.006 91 Y CA -0.603 57.481 58.100 -0.027 0.000 1.166 91 Y CB 0.703 39.233 38.460 0.117 0.000 1.168 91 Y HN 0.309 nan 8.280 nan 0.000 0.502 92 I N 4.608 125.131 120.570 -0.079 0.000 2.392 92 I HA 0.251 4.419 4.170 -0.004 0.000 0.295 92 I C -0.836 175.174 176.117 -0.178 0.000 0.985 92 I CA -1.258 59.984 61.300 -0.096 0.000 1.221 92 I CB 0.993 38.919 38.000 -0.124 0.000 1.366 92 I HN 0.479 nan 8.210 nan 0.000 0.467 93 Y N 3.290 123.564 120.300 -0.043 0.000 2.393 93 Y HA 0.643 5.191 4.550 -0.002 0.000 0.341 93 Y C 0.317 176.194 175.900 -0.038 0.000 0.988 93 Y CA -1.037 57.047 58.100 -0.026 0.000 1.078 93 Y CB 2.019 40.463 38.460 -0.027 0.000 1.203 93 Y HN 0.622 nan 8.280 nan 0.000 0.453 94 A N 2.238 125.118 122.820 0.099 0.000 2.291 94 A HA 0.571 4.888 4.320 -0.004 0.000 0.311 94 A C -0.310 177.305 177.584 0.053 0.000 1.224 94 A CA -0.651 51.413 52.037 0.045 0.000 0.821 94 A CB 0.100 19.101 19.000 0.001 0.000 1.172 94 A HN 0.913 nan 8.150 nan 0.000 0.494 95 D N 1.877 122.301 120.400 0.040 0.000 2.911 95 D HA -0.222 4.416 4.640 -0.004 0.000 0.227 95 D C 1.094 177.421 176.300 0.045 0.000 1.164 95 D CA 2.551 56.568 54.000 0.028 0.000 0.782 95 D CB -1.332 39.475 40.800 0.011 0.000 1.094 95 D HN 1.968 nan 8.370 nan 0.000 0.425 96 G N -1.180 107.668 108.800 0.081 0.000 2.159 96 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.256 96 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.256 96 G C 0.142 175.168 174.900 0.210 0.000 0.977 96 G CA 0.541 45.701 45.100 0.100 0.000 0.652 96 G HN 0.324 nan 8.290 nan 0.000 0.531 97 K N 0.273 120.781 120.400 0.180 0.000 2.159 97 K HA 0.522 4.840 4.320 -0.004 0.000 0.266 97 K C 0.290 176.927 176.600 0.062 0.000 0.975 97 K CA -0.979 55.389 56.287 0.134 0.000 0.865 97 K CB 1.512 34.049 32.500 0.061 0.000 1.087 97 K HN 0.277 nan 8.250 nan 0.000 0.446 98 M N 4.253 123.792 119.600 -0.101 0.000 2.220 98 M HA -0.026 4.452 4.480 -0.004 0.000 0.343 98 M C 0.831 177.017 176.300 -0.191 0.000 1.470 98 M CA -0.066 54.943 55.300 -0.485 0.000 1.161 98 M CB 0.559 32.837 32.600 -0.537 0.000 1.737 98 M HN 0.364 nan 8.290 nan 0.000 0.464 99 V N 4.972 124.792 119.914 -0.156 0.000 2.392 99 V HA -0.329 3.789 4.120 -0.004 0.000 0.249 99 V C 1.616 177.710 176.094 0.000 0.000 1.059 99 V CA 2.232 64.520 62.300 -0.020 0.000 1.051 99 V CB -1.043 30.771 31.823 -0.015 0.000 0.658 99 V HN 0.826 nan 8.190 nan 0.000 0.455 100 N N 0.174 118.851 118.700 -0.038 0.000 2.036 100 N HA -0.206 4.532 4.740 -0.004 0.000 0.195 100 N C 1.959 177.469 175.510 -0.000 0.000 1.037 100 N CA 1.723 54.782 53.050 0.015 0.000 0.855 100 N CB -0.334 38.209 38.487 0.093 0.000 1.033 100 N HN 0.532 nan 8.380 nan 0.000 0.423 101 E N 0.445 120.628 120.200 -0.029 0.000 2.072 101 E HA -0.033 4.315 4.350 -0.004 0.000 0.190 101 E C 1.821 178.395 176.600 -0.044 0.000 0.982 101 E CA 0.830 57.196 56.400 -0.057 0.000 0.803 101 E CB -0.081 29.576 29.700 -0.071 0.000 0.755 101 E HN 0.332 nan 8.360 nan 0.000 0.453 102 A N 1.770 124.597 122.820 0.011 0.000 1.908 102 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 102 A C 2.236 179.790 177.584 -0.050 0.000 1.181 102 A CA 0.979 53.062 52.037 0.075 0.000 0.627 102 A CB -0.553 18.593 19.000 0.243 0.000 0.818 102 A HN 0.273 nan 8.150 nan 0.000 0.445 103 L N -0.438 120.736 121.223 -0.081 0.000 2.012 103 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 103 L C 2.676 179.415 176.870 -0.219 0.000 1.073 103 L CA 1.617 56.300 54.840 -0.261 0.000 0.748 103 L CB -1.309 40.682 42.059 -0.112 0.000 0.891 103 L HN 0.270 nan 8.230 nan 0.000 0.431 104 V N -0.276 119.575 119.914 -0.106 0.000 2.343 104 V HA -0.263 3.855 4.120 -0.004 0.000 0.247 104 V C 2.765 178.829 176.094 -0.049 0.000 1.051 104 V CA 1.622 63.891 62.300 -0.052 0.000 1.036 104 V CB -0.449 31.358 31.823 -0.027 0.000 0.654 104 V HN 0.393 nan 8.190 nan 0.000 0.451 105 R N 0.262 120.713 120.500 -0.080 0.000 2.092 105 R HA -0.140 4.198 4.340 -0.004 0.000 0.231 105 R C 2.097 178.354 176.300 -0.071 0.000 1.119 105 R CA 1.464 57.523 56.100 -0.067 0.000 0.970 105 R CB -0.582 29.682 30.300 -0.059 0.000 0.864 105 R HN 0.409 nan 8.270 nan 0.000 0.440 106 Q N -0.401 119.310 119.800 -0.148 0.000 2.488 106 Q HA 0.133 4.471 4.340 -0.004 0.000 0.211 106 Q C 0.503 176.395 176.000 -0.180 0.000 0.967 106 Q CA 1.054 56.736 55.803 -0.202 0.000 0.926 106 Q CB -0.002 28.461 28.738 -0.459 0.000 0.992 106 Q HN 0.543 nan 8.270 nan 0.000 0.506 107 G N -0.121 108.615 108.800 -0.107 0.000 2.176 107 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.252 107 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.252 107 G C 0.328 175.031 174.900 -0.327 0.000 1.024 107 G CA 0.541 45.586 45.100 -0.091 0.000 0.755 107 G HN 0.418 nan 8.290 nan 0.000 0.507 108 L N -0.767 120.269 121.223 -0.312 0.000 2.693 108 L HA 0.628 4.966 4.340 -0.004 0.000 0.235 108 L C 1.201 177.943 176.870 -0.214 0.000 1.127 108 L CA 0.732 55.384 54.840 -0.314 0.000 0.914 108 L CB 0.271 42.105 42.059 -0.376 0.000 1.193 108 L HN 0.623 nan 8.230 nan 0.000 0.502 109 A N -0.084 122.630 122.820 -0.176 0.000 2.594 109 A HA 0.645 4.962 4.320 -0.004 0.000 0.295 109 A C -1.216 176.328 177.584 -0.066 0.000 1.071 109 A CA -0.710 51.263 52.037 -0.106 0.000 0.685 109 A CB 1.492 20.457 19.000 -0.059 0.000 1.285 109 A HN -0.022 nan 8.150 nan 0.000 0.405 110 K N 0.607 120.982 120.400 -0.041 0.000 2.156 110 K HA 0.624 4.942 4.320 -0.004 0.000 0.250 110 K C -0.785 175.842 176.600 0.045 0.000 0.955 110 K CA -0.857 55.453 56.287 0.039 0.000 0.855 110 K CB 2.174 34.681 32.500 0.012 0.000 1.101 110 K HN 0.358 nan 8.250 nan 0.000 0.434 111 V N 1.854 121.808 119.914 0.067 0.000 2.508 111 V HA 0.365 4.483 4.120 -0.004 0.000 0.281 111 V C 0.078 176.165 176.094 -0.010 0.000 1.041 111 V CA 0.235 62.557 62.300 0.038 0.000 1.016 111 V CB 0.446 32.293 31.823 0.040 0.000 0.984 111 V HN 0.971 nan 8.190 nan 0.000 0.478 112 A N 3.853 126.649 122.820 -0.039 0.000 2.557 112 A HA 0.731 5.049 4.320 -0.004 0.000 0.292 112 A C -0.882 176.613 177.584 -0.149 0.000 1.139 112 A CA -0.773 51.157 52.037 -0.179 0.000 0.665 112 A CB 0.484 19.306 19.000 -0.295 0.000 1.285 112 A HN 0.864 nan 8.150 nan 0.000 0.433 113 Y N -1.786 118.389 120.300 -0.209 0.000 3.001 113 Y HA -0.155 4.393 4.550 -0.004 0.000 0.207 113 Y C 0.232 175.638 175.900 -0.823 0.000 1.231 113 Y CA 0.572 58.345 58.100 -0.545 0.000 1.024 113 Y CB -2.103 36.148 38.460 -0.347 0.000 1.267 113 Y HN 0.473 nan 8.280 nan 0.000 0.501 114 V N 1.353 121.000 119.914 -0.445 0.000 2.368 114 V HA 0.239 4.357 4.120 -0.004 0.000 0.266 114 V C -0.133 175.835 176.094 -0.210 0.000 1.045 114 V CA -0.574 61.580 62.300 -0.243 0.000 0.899 114 V CB 0.080 31.861 31.823 -0.070 0.000 1.006 114 V HN 0.187 nan 8.190 nan 0.000 0.470 115 Y N 3.483 123.842 120.300 0.099 0.000 2.338 115 Y HA 0.495 5.044 4.550 -0.003 0.000 0.328 115 Y C 0.489 176.427 175.900 0.063 0.000 0.965 115 Y CA -1.665 56.481 58.100 0.076 0.000 1.208 115 Y CB 1.223 39.727 38.460 0.074 0.000 1.132 115 Y HN 0.538 nan 8.280 nan 0.000 0.469 116 K N 4.215 124.733 120.400 0.197 0.000 2.219 116 K HA 0.184 4.502 4.320 -0.004 0.000 0.258 116 K C -1.584 175.086 176.600 0.117 0.000 1.008 116 K CA -1.433 54.932 56.287 0.129 0.000 0.928 116 K CB 0.498 33.054 32.500 0.093 0.000 0.983 116 K HN 0.351 nan 8.250 nan 0.000 0.484 117 P HA -0.009 nan 4.420 nan 0.000 0.249 117 P C -0.658 176.699 177.300 0.095 0.000 1.241 117 P CA 0.418 63.566 63.100 0.080 0.000 0.781 117 P CB 0.174 31.910 31.700 0.061 0.000 1.088 118 N N 2.580 121.351 118.700 0.117 0.000 3.331 118 N HA 0.036 4.773 4.740 -0.004 0.000 0.303 118 N C 0.200 175.787 175.510 0.128 0.000 1.326 118 N CA 0.048 53.167 53.050 0.115 0.000 1.207 118 N CB -0.676 37.880 38.487 0.116 0.000 1.477 118 N HN 0.293 nan 8.380 nan 0.000 0.541 119 N N -1.841 116.938 118.700 0.132 0.000 2.527 119 N HA 0.046 4.784 4.740 -0.004 0.000 0.279 119 N C 0.302 175.874 175.510 0.105 0.000 1.571 119 N CA -0.281 52.853 53.050 0.140 0.000 0.858 119 N CB -0.370 38.177 38.487 0.101 0.000 1.422 119 N HN -0.211 nan 8.380 nan 0.000 0.491 120 T N -0.247 114.345 114.554 0.064 0.000 2.788 120 T HA -0.083 4.265 4.350 -0.004 0.000 0.268 120 T C 0.443 175.057 174.700 -0.143 0.000 1.044 120 T CA 1.271 63.317 62.100 -0.089 0.000 1.139 120 T CB -0.217 68.535 68.868 -0.194 0.000 0.867 120 T HN 0.413 nan 8.240 nan 0.000 0.454 121 H N 0.633 119.714 119.070 0.019 0.000 2.524 121 H HA 0.311 4.865 4.556 -0.004 0.000 0.299 121 H C 1.724 177.090 175.328 0.063 0.000 1.074 121 H CA -0.226 55.782 56.048 -0.066 0.000 1.115 121 H CB -0.057 29.472 29.762 -0.388 0.000 1.522 121 H HN 0.563 nan 8.280 nan 0.000 0.543 122 E N 0.694 120.992 120.200 0.163 0.000 2.047 122 E HA -0.144 4.204 4.350 -0.004 0.000 0.191 122 E C 1.317 177.979 176.600 0.104 0.000 0.987 122 E CA 0.673 57.151 56.400 0.131 0.000 0.799 122 E CB 0.464 30.221 29.700 0.096 0.000 0.752 122 E HN 0.236 nan 8.360 nan 0.000 0.449 123 Q N -0.187 119.673 119.800 0.100 0.000 2.124 123 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 123 Q C 2.056 178.116 176.000 0.099 0.000 0.977 123 Q CA 1.603 57.453 55.803 0.079 0.000 0.850 123 Q CB -0.537 28.243 28.738 0.070 0.000 0.901 123 Q HN 0.485 nan 8.270 nan 0.000 0.429 124 H N 0.390 119.477 119.070 0.028 0.000 2.353 124 H HA -0.090 4.465 4.556 -0.002 0.000 0.300 124 H C 1.657 176.982 175.328 -0.005 0.000 1.090 124 H CA 1.324 57.373 56.048 0.001 0.000 1.327 124 H CB 0.013 29.762 29.762 -0.022 0.000 1.383 124 H HN 0.057 nan 8.280 nan 0.000 0.508 125 L N 0.091 121.321 121.223 0.013 0.000 2.217 125 L HA -0.047 4.291 4.340 -0.004 0.000 0.211 125 L C 2.316 179.158 176.870 -0.047 0.000 1.107 125 L CA 0.979 55.786 54.840 -0.056 0.000 0.783 125 L CB -0.381 41.703 42.059 0.041 0.000 0.919 125 L HN 0.177 nan 8.230 nan 0.000 0.442 126 R N -0.082 120.409 120.500 -0.016 0.000 2.092 126 R HA -0.038 4.300 4.340 -0.004 0.000 0.231 126 R C 2.037 178.300 176.300 -0.062 0.000 1.119 126 R CA 0.744 56.828 56.100 -0.027 0.000 0.970 126 R CB -0.724 29.567 30.300 -0.013 0.000 0.864 126 R HN 0.283 nan 8.270 nan 0.000 0.440 127 K N 0.866 121.226 120.400 -0.065 0.000 1.991 127 K HA -0.018 4.300 4.320 -0.004 0.000 0.212 127 K C 2.186 178.717 176.600 -0.115 0.000 1.049 127 K CA 1.540 57.777 56.287 -0.082 0.000 0.932 127 K CB -0.712 31.747 32.500 -0.068 0.000 0.717 127 K HN 0.044 nan 8.250 nan 0.000 0.441 128 S N 1.315 116.919 115.700 -0.160 0.000 2.383 128 S HA -0.181 4.286 4.470 -0.004 0.000 0.229 128 S C 1.987 176.526 174.600 -0.102 0.000 1.030 128 S CA 1.375 59.485 58.200 -0.151 0.000 1.002 128 S CB -0.146 62.933 63.200 -0.202 0.000 0.829 128 S HN 0.408 nan 8.310 nan 0.000 0.467 129 E N 0.889 121.040 120.200 -0.083 0.000 2.072 129 E HA -0.119 4.228 4.350 -0.004 0.000 0.191 129 E C 2.200 178.683 176.600 -0.194 0.000 0.985 129 E CA 0.874 57.239 56.400 -0.060 0.000 0.801 129 E CB -0.205 29.491 29.700 -0.007 0.000 0.750 129 E HN 0.487 nan 8.360 nan 0.000 0.452 130 A N 0.813 123.520 122.820 -0.188 0.000 1.883 130 A HA -0.272 4.045 4.320 -0.004 0.000 0.217 130 A C 2.129 179.584 177.584 -0.215 0.000 1.186 130 A CA 1.845 53.747 52.037 -0.226 0.000 0.624 130 A CB -0.684 18.225 19.000 -0.152 0.000 0.822 130 A HN 0.251 nan 8.150 nan 0.000 0.444 131 Q N -0.190 119.521 119.800 -0.149 0.000 2.061 131 Q HA -0.087 4.251 4.340 -0.004 0.000 0.204 131 Q C 2.116 178.046 176.000 -0.118 0.000 0.984 131 Q CA 2.339 58.072 55.803 -0.116 0.000 0.846 131 Q CB -0.738 27.949 28.738 -0.085 0.000 0.902 131 Q HN 0.576 nan 8.270 nan 0.000 0.421 132 A N 0.467 123.226 122.820 -0.102 0.000 1.948 132 A HA -0.250 4.068 4.320 -0.004 0.000 0.220 132 A C 2.029 179.541 177.584 -0.119 0.000 1.177 132 A CA 1.815 53.835 52.037 -0.028 0.000 0.636 132 A CB -0.504 18.570 19.000 0.123 0.000 0.815 132 A HN 0.337 nan 8.150 nan 0.000 0.449 133 K N -0.354 119.751 120.400 -0.492 0.000 2.025 133 K HA -0.112 4.206 4.320 -0.004 0.000 0.207 133 K C 2.100 178.540 176.600 -0.266 0.000 1.049 133 K CA 1.469 57.366 56.287 -0.651 0.000 0.933 133 K CB -0.207 31.752 32.500 -0.902 0.000 0.714 133 K HN 0.473 nan 8.250 nan 0.000 0.438 134 K N 1.090 121.364 120.400 -0.210 0.000 2.001 134 K HA -0.190 4.127 4.320 -0.004 0.000 0.214 134 K C 1.781 178.337 176.600 -0.073 0.000 1.050 134 K CA 1.790 58.004 56.287 -0.122 0.000 0.934 134 K CB -0.119 32.321 32.500 -0.100 0.000 0.718 134 K HN 0.245 nan 8.250 nan 0.000 0.443 135 E N 0.861 121.026 120.200 -0.058 0.000 2.516 135 E HA -0.055 4.292 4.350 -0.004 0.000 0.199 135 E C -0.463 176.137 176.600 0.001 0.000 1.069 135 E CA 0.150 56.535 56.400 -0.024 0.000 0.876 135 E CB -0.011 29.677 29.700 -0.019 0.000 0.843 135 E HN 0.183 nan 8.360 nan 0.000 0.530 136 K N 0.530 120.940 120.400 0.017 0.000 3.096 136 K HA -0.193 4.125 4.320 -0.004 0.000 0.266 136 K C -0.701 175.946 176.600 0.079 0.000 1.043 136 K CA 0.184 56.513 56.287 0.070 0.000 0.758 136 K CB -1.807 30.718 32.500 0.041 0.000 1.260 136 K HN 0.207 nan 8.250 nan 0.000 0.481 137 L N 1.204 122.488 121.223 0.101 0.000 2.305 137 L HA 0.177 4.515 4.340 -0.004 0.000 0.281 137 L C 1.494 178.301 176.870 -0.104 0.000 1.085 137 L CA -0.308 54.539 54.840 0.011 0.000 0.813 137 L CB 0.667 42.723 42.059 -0.004 0.000 1.157 137 L HN 0.337 nan 8.230 nan 0.000 0.436 138 N N 2.164 120.718 118.700 -0.244 0.000 2.057 138 N HA -0.366 4.372 4.740 -0.004 0.000 0.158 138 N C 1.274 176.312 175.510 -0.788 0.000 0.489 138 N CA 2.716 55.372 53.050 -0.657 0.000 1.377 138 N CB -0.757 37.248 38.487 -0.804 0.000 1.348 138 N HN 0.786 nan 8.380 nan 0.000 0.413 139 I N -2.515 117.516 120.570 -0.898 0.000 2.454 139 I HA -0.085 4.082 4.170 -0.004 0.000 0.254 139 I C 1.770 177.616 176.117 -0.451 0.000 1.156 139 I CA 1.576 62.509 61.300 -0.612 0.000 1.433 139 I CB -0.616 36.921 38.000 -0.771 0.000 1.082 139 I HN 0.365 nan 8.210 nan 0.000 0.432 140 W N 2.602 123.822 121.300 -0.132 0.000 3.345 140 W HA 0.208 4.867 4.660 -0.001 0.000 0.282 140 W C 1.658 178.143 176.519 -0.056 0.000 1.302 140 W CA -0.190 57.108 57.345 -0.079 0.000 1.724 140 W CB -0.099 29.309 29.460 -0.087 0.000 1.104 140 W HN 0.162 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.751 115.700 0.084 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 141 S CA 0.000 58.245 58.200 0.075 0.000 1.107 141 S CB 0.000 63.225 63.200 0.042 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517