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 2oum_1_A DATA FIRST_RESID 9 DATA SEQUENCE ALLEKVDPNK IYTIDEAAHL VKELATAKFD ETVEVHAKLG IDPRRSDQNV DATA SEQUENCE RGTVSLPHGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GRIEFRNDKT GAIHAPVGKA SFPPEKLADN IRAFIRALEA HKPEGAKGTF DATA SEQUENCE LRSVYVTTTM GPSVRINPHS 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.582 177.584 -0.004 0.000 1.274 9 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 10 L N 1.408 122.626 121.223 -0.007 0.000 2.005 10 L HA -0.039 4.340 4.340 0.065 0.000 0.207 10 L C 2.332 179.199 176.870 -0.005 0.000 1.072 10 L CA 1.827 56.661 54.840 -0.011 0.000 0.744 10 L CB -1.054 40.995 42.059 -0.016 0.000 0.895 10 L HN 0.840 nan 8.230 nan 0.000 0.433 11 L N -0.332 120.890 121.223 -0.002 0.000 2.103 11 L HA -0.273 4.106 4.340 0.065 0.000 0.215 11 L C 2.299 179.176 176.870 0.011 0.000 1.080 11 L CA 1.708 56.550 54.840 0.003 0.000 0.764 11 L CB -0.989 41.070 42.059 0.001 0.000 0.890 11 L HN 0.394 nan 8.230 nan 0.000 0.435 12 E N -1.085 119.121 120.200 0.010 0.000 2.502 12 E HA -0.082 4.307 4.350 0.065 0.000 0.194 12 E C 1.683 178.297 176.600 0.024 0.000 1.062 12 E CA 0.123 56.533 56.400 0.017 0.000 0.867 12 E CB 0.066 29.773 29.700 0.012 0.000 0.888 12 E HN 0.481 nan 8.360 nan 0.000 0.510 13 K N 0.232 120.643 120.400 0.018 0.000 2.361 13 K HA 0.113 4.473 4.320 0.065 0.000 0.194 13 K C 0.020 176.639 176.600 0.032 0.000 1.032 13 K CA 0.176 56.474 56.287 0.019 0.000 1.048 13 K CB 1.157 33.654 32.500 -0.004 0.000 0.842 13 K HN -0.116 nan 8.250 nan 0.000 0.526 14 V N 1.851 121.790 119.914 0.042 0.000 2.495 14 V HA 0.137 4.296 4.120 0.065 0.000 0.298 14 V C -0.776 175.396 176.094 0.130 0.000 1.031 14 V CA -1.121 61.230 62.300 0.084 0.000 0.871 14 V CB 1.762 33.602 31.823 0.029 0.000 0.988 14 V HN 0.031 nan 8.190 nan 0.000 0.432 15 D N 6.070 126.608 120.400 0.231 0.000 2.396 15 D HA 0.361 5.040 4.640 0.065 0.000 0.225 15 D C -1.684 174.684 176.300 0.112 0.000 1.121 15 D CA -2.078 51.999 54.000 0.128 0.000 0.853 15 D CB 2.243 43.089 40.800 0.078 0.000 1.043 15 D HN 0.196 nan 8.370 nan 0.000 0.500 16 P HA -0.074 nan 4.420 nan 0.000 0.221 16 P C 0.700 178.008 177.300 0.013 0.000 1.145 16 P CA 0.786 63.906 63.100 0.033 0.000 0.795 16 P CB 0.411 32.113 31.700 0.004 0.000 0.775 17 N N -1.027 117.671 118.700 -0.003 0.000 2.405 17 N HA -0.019 4.760 4.740 0.065 0.000 0.175 17 N C 0.787 176.263 175.510 -0.057 0.000 1.051 17 N CA 0.339 53.374 53.050 -0.026 0.000 0.899 17 N CB 0.062 38.533 38.487 -0.027 0.000 1.000 17 N HN 0.239 nan 8.380 nan 0.000 0.451 18 K N 1.415 121.754 120.400 -0.101 0.000 2.270 18 K HA 0.244 4.603 4.320 0.065 0.000 0.276 18 K C -0.423 176.009 176.600 -0.279 0.000 1.023 18 K CA -0.136 56.002 56.287 -0.248 0.000 0.955 18 K CB 0.690 32.929 32.500 -0.436 0.000 0.975 18 K HN -0.084 nan 8.250 nan 0.000 0.471 19 I N 5.202 125.624 120.570 -0.247 0.000 2.321 19 I HA 0.169 4.378 4.170 0.065 0.000 0.291 19 I C -0.625 175.375 176.117 -0.194 0.000 0.998 19 I CA -0.808 60.420 61.300 -0.120 0.000 1.227 19 I CB 0.615 38.594 38.000 -0.034 0.000 1.368 19 I HN 0.564 nan 8.210 nan 0.000 0.466 20 Y N 3.528 123.846 120.300 0.030 0.000 2.374 20 Y HA 0.337 4.926 4.550 0.064 0.000 0.322 20 Y C 1.211 177.129 175.900 0.031 0.000 1.275 20 Y CA -0.570 57.548 58.100 0.030 0.000 1.307 20 Y CB 1.262 39.743 38.460 0.035 0.000 1.282 20 Y HN 0.521 nan 8.280 nan 0.000 0.509 21 T N -1.906 112.772 114.554 0.206 0.000 2.902 21 T HA 0.314 4.703 4.350 0.065 0.000 0.280 21 T C 1.175 175.950 174.700 0.125 0.000 0.992 21 T CA -0.640 61.536 62.100 0.127 0.000 1.015 21 T CB 0.604 69.530 68.868 0.096 0.000 1.044 21 T HN 0.628 nan 8.240 nan 0.000 0.520 22 I N 0.363 120.986 120.570 0.089 0.000 2.315 22 I HA -0.190 4.019 4.170 0.065 0.000 0.251 22 I C 2.300 178.470 176.117 0.089 0.000 1.125 22 I CA 1.922 63.268 61.300 0.077 0.000 1.392 22 I CB -0.492 37.546 38.000 0.063 0.000 1.065 22 I HN 0.801 nan 8.210 nan 0.000 0.424 23 D N 0.776 121.238 120.400 0.104 0.000 2.091 23 D HA -0.166 4.513 4.640 0.065 0.000 0.199 23 D C 2.088 178.493 176.300 0.176 0.000 0.980 23 D CA 1.250 55.333 54.000 0.138 0.000 0.831 23 D CB 0.078 40.946 40.800 0.112 0.000 0.987 23 D HN 0.266 nan 8.370 nan 0.000 0.460 24 E N 0.229 120.509 120.200 0.134 0.000 2.049 24 E HA -0.276 4.113 4.350 0.065 0.000 0.198 24 E C 2.178 178.810 176.600 0.054 0.000 1.007 24 E CA 1.164 57.637 56.400 0.122 0.000 0.809 24 E CB -0.294 29.534 29.700 0.214 0.000 0.749 24 E HN 0.356 nan 8.360 nan 0.000 0.450 25 A N 1.607 124.439 122.820 0.021 0.000 1.892 25 A HA -0.241 4.118 4.320 0.065 0.000 0.218 25 A C 2.456 180.016 177.584 -0.040 0.000 1.188 25 A CA 2.228 54.224 52.037 -0.068 0.000 0.631 25 A CB -0.920 18.076 19.000 -0.006 0.000 0.822 25 A HN 0.334 nan 8.150 nan 0.000 0.447 26 A N -1.218 121.607 122.820 0.008 0.000 1.940 26 A HA -0.213 4.146 4.320 0.065 0.000 0.219 26 A C 1.918 179.440 177.584 -0.103 0.000 1.176 26 A CA 2.067 54.079 52.037 -0.042 0.000 0.631 26 A CB -0.853 18.129 19.000 -0.030 0.000 0.814 26 A HN 0.714 nan 8.150 nan 0.000 0.446 27 H N -2.238 116.811 119.070 -0.036 0.000 2.548 27 H HA 0.189 4.784 4.556 0.065 0.000 0.268 27 H C 1.592 176.884 175.328 -0.060 0.000 0.975 27 H CA 0.969 56.995 56.048 -0.036 0.000 1.195 27 H CB 0.259 30.009 29.762 -0.020 0.000 1.397 27 H HN 0.408 nan 8.280 nan 0.000 0.572 28 L N -0.682 120.537 121.223 -0.006 0.000 2.357 28 L HA 0.060 4.439 4.340 0.065 0.000 0.211 28 L C 1.672 178.489 176.870 -0.088 0.000 1.075 28 L CA 0.600 55.393 54.840 -0.078 0.000 0.830 28 L CB 0.148 42.082 42.059 -0.209 0.000 0.996 28 L HN 0.011 nan 8.230 nan 0.000 0.467 29 V N -0.251 119.609 119.914 -0.089 0.000 2.913 29 V HA -0.226 3.933 4.120 0.065 0.000 0.260 29 V C 2.281 178.326 176.094 -0.081 0.000 1.098 29 V CA 1.440 63.690 62.300 -0.084 0.000 1.121 29 V CB -0.764 31.009 31.823 -0.083 0.000 0.714 29 V HN 0.414 nan 8.190 nan 0.000 0.487 30 K N -0.118 120.237 120.400 -0.076 0.000 2.228 30 K HA -0.062 4.297 4.320 0.065 0.000 0.202 30 K C 1.861 178.428 176.600 -0.055 0.000 1.051 30 K CA 0.983 57.228 56.287 -0.070 0.000 0.960 30 K CB -0.007 32.450 32.500 -0.071 0.000 0.743 30 K HN 0.547 nan 8.250 nan 0.000 0.458 31 E N 0.485 120.657 120.200 -0.045 0.000 2.442 31 E HA 0.008 4.398 4.350 0.065 0.000 0.195 31 E C 1.619 178.193 176.600 -0.044 0.000 1.030 31 E CA 0.265 56.644 56.400 -0.036 0.000 0.869 31 E CB 0.258 29.945 29.700 -0.023 0.000 0.857 31 E HN 0.235 nan 8.360 nan 0.000 0.505 32 L N 0.395 121.585 121.223 -0.055 0.000 2.298 32 L HA 0.155 4.534 4.340 0.065 0.000 0.209 32 L C 1.206 178.037 176.870 -0.065 0.000 1.084 32 L CA -0.176 54.632 54.840 -0.054 0.000 0.816 32 L CB 0.075 42.101 42.059 -0.055 0.000 0.967 32 L HN -0.058 nan 8.230 nan 0.000 0.460 33 A N 0.455 123.225 122.820 -0.083 0.000 2.410 33 A HA 0.318 4.677 4.320 0.065 0.000 0.292 33 A C 1.073 178.589 177.584 -0.114 0.000 1.232 33 A CA 0.192 52.158 52.037 -0.117 0.000 0.893 33 A CB -0.222 18.694 19.000 -0.140 0.000 1.131 33 A HN 0.390 nan 8.150 nan 0.000 0.530 34 T N -0.248 114.239 114.554 -0.111 0.000 2.971 34 T HA 0.465 4.854 4.350 0.065 0.000 0.252 34 T C 0.934 175.573 174.700 -0.103 0.000 1.022 34 T CA 0.560 62.609 62.100 -0.085 0.000 0.980 34 T CB -0.267 68.571 68.868 -0.051 0.000 1.044 34 T HN 1.117 nan 8.240 nan 0.000 0.501 35 A N 1.937 124.654 122.820 -0.173 0.000 2.547 35 A HA 0.260 4.619 4.320 0.065 0.000 0.233 35 A C 1.282 178.762 177.584 -0.174 0.000 1.067 35 A CA -0.066 51.852 52.037 -0.198 0.000 0.763 35 A CB 0.199 18.890 19.000 -0.515 0.000 1.007 35 A HN 0.450 nan 8.150 nan 0.000 0.506 36 K N 0.421 120.814 120.400 -0.012 0.000 2.432 36 K HA 0.044 4.403 4.320 0.065 0.000 0.196 36 K C 0.209 176.854 176.600 0.076 0.000 1.038 36 K CA 0.562 56.868 56.287 0.032 0.000 0.986 36 K CB -0.217 32.327 32.500 0.074 0.000 0.782 36 K HN 0.734 nan 8.250 nan 0.000 0.485 37 F N -0.171 119.777 119.950 -0.004 0.000 2.377 37 F HA 0.405 4.971 4.527 0.064 0.000 0.335 37 F C -0.120 175.677 175.800 -0.005 0.000 1.099 37 F CA -1.601 56.396 58.000 -0.004 0.000 1.072 37 F CB 0.241 39.238 39.000 -0.006 0.000 1.417 37 F HN -0.312 nan 8.300 nan 0.000 0.495 38 D N 0.908 121.338 120.400 0.050 0.000 2.443 38 D HA 0.181 4.860 4.640 0.065 0.000 0.221 38 D C -0.800 175.435 176.300 -0.108 0.000 1.097 38 D CA -0.270 53.677 54.000 -0.087 0.000 0.865 38 D CB 0.289 41.105 40.800 0.026 0.000 1.034 38 D HN 0.538 nan 8.370 nan 0.000 0.511 39 E N 1.421 121.407 120.200 -0.357 0.000 2.404 39 E HA 0.157 4.546 4.350 0.065 0.000 0.261 39 E C -0.003 176.537 176.600 -0.100 0.000 1.074 39 E CA 0.095 56.363 56.400 -0.220 0.000 0.917 39 E CB 0.670 30.191 29.700 -0.298 0.000 0.965 39 E HN 0.328 nan 8.360 nan 0.000 0.433 40 T N 1.496 116.025 114.554 -0.042 0.000 2.882 40 T HA 0.239 4.629 4.350 0.065 0.000 0.287 40 T C -0.157 174.473 174.700 -0.117 0.000 0.992 40 T CA -0.658 61.389 62.100 -0.088 0.000 1.076 40 T CB 1.056 69.894 68.868 -0.051 0.000 0.961 40 T HN 0.105 nan 8.240 nan 0.000 0.490 41 V N 3.328 123.135 119.914 -0.179 0.000 2.407 41 V HA 0.382 4.541 4.120 0.065 0.000 0.278 41 V C 0.244 176.217 176.094 -0.202 0.000 1.037 41 V CA -0.424 61.771 62.300 -0.176 0.000 0.900 41 V CB 1.269 32.968 31.823 -0.206 0.000 0.983 41 V HN 0.854 nan 8.190 nan 0.000 0.459 42 E N 3.727 123.808 120.200 -0.198 0.000 2.248 42 E HA 0.607 4.996 4.350 0.065 0.000 0.267 42 E C -1.680 174.602 176.600 -0.530 0.000 0.877 42 E CA -0.570 55.629 56.400 -0.336 0.000 0.759 42 E CB 2.307 31.847 29.700 -0.267 0.000 1.182 42 E HN 0.440 nan 8.360 nan 0.000 0.418 43 V N 5.107 124.619 119.914 -0.669 0.000 2.427 43 V HA 0.341 4.500 4.120 0.065 0.000 0.286 43 V C -0.410 175.181 176.094 -0.838 0.000 1.034 43 V CA -0.552 61.347 62.300 -0.669 0.000 0.893 43 V CB 1.301 32.774 31.823 -0.583 0.000 0.982 43 V HN 0.653 nan 8.190 nan 0.000 0.452 44 H N 3.077 121.879 119.070 -0.446 0.000 2.572 44 H HA 0.817 5.411 4.556 0.063 0.000 0.359 44 H C -0.382 174.644 175.328 -0.503 0.000 1.134 44 H CA -0.685 55.047 56.048 -0.526 0.000 1.187 44 H CB 2.366 31.623 29.762 -0.842 0.000 1.597 44 H HN 0.726 nan 8.280 nan 0.000 0.524 45 A N 2.896 125.570 122.820 -0.243 0.000 2.429 45 A HA 0.266 4.625 4.320 0.065 0.000 0.289 45 A C -0.620 176.863 177.584 -0.170 0.000 1.043 45 A CA -0.821 51.112 52.037 -0.173 0.000 0.722 45 A CB 1.551 20.454 19.000 -0.161 0.000 1.243 45 A HN 0.389 nan 8.150 nan 0.000 0.415 46 K N 3.296 123.649 120.400 -0.079 0.000 2.316 46 K HA 0.427 4.786 4.320 0.065 0.000 0.289 46 K C -0.744 175.767 176.600 -0.148 0.000 1.070 46 K CA -0.110 56.139 56.287 -0.064 0.000 0.928 46 K CB -0.086 32.430 32.500 0.027 0.000 1.039 46 K HN 0.721 nan 8.250 nan 0.000 0.480 47 L N 1.767 122.874 121.223 -0.192 0.000 2.375 47 L HA 0.331 4.711 4.340 0.065 0.000 0.271 47 L C 1.410 178.208 176.870 -0.120 0.000 1.107 47 L CA -0.710 53.944 54.840 -0.309 0.000 0.806 47 L CB 1.215 43.051 42.059 -0.372 0.000 1.146 47 L HN 0.696 nan 8.230 nan 0.000 0.447 48 G N 3.963 112.720 108.800 -0.072 0.000 3.197 48 G HA2 0.387 4.386 3.960 0.065 0.000 0.257 48 G HA3 0.387 4.386 3.960 0.065 0.000 0.257 48 G C -0.010 174.971 174.900 0.136 0.000 0.835 48 G CA -0.077 45.065 45.100 0.069 0.000 2.001 48 G HN 0.527 nan 8.290 nan 0.000 0.625 49 I N -3.482 117.145 120.570 0.095 0.000 3.322 49 I HA 0.708 4.917 4.170 0.065 0.000 0.313 49 I C -1.664 174.493 176.117 0.066 0.000 1.129 49 I CA -1.480 59.883 61.300 0.105 0.000 0.963 49 I CB 2.595 40.678 38.000 0.139 0.000 1.273 49 I HN -0.153 nan 8.210 nan 0.000 0.473 50 D N 1.792 122.228 120.400 0.061 0.000 2.425 50 D HA 0.460 5.139 4.640 0.065 0.000 0.240 50 D C -2.058 174.268 176.300 0.045 0.000 1.080 50 D CA -2.276 51.752 54.000 0.046 0.000 0.836 50 D CB 2.344 43.168 40.800 0.040 0.000 1.125 50 D HN 0.223 nan 8.370 nan 0.000 0.525 51 P HA -0.056 nan 4.420 nan 0.000 0.220 51 P C 1.105 178.426 177.300 0.035 0.000 1.148 51 P CA 0.854 63.977 63.100 0.040 0.000 0.803 51 P CB 0.383 32.105 31.700 0.037 0.000 0.782 52 R N -0.596 119.923 120.500 0.032 0.000 2.081 52 R HA -0.058 4.321 4.340 0.065 0.000 0.235 52 R C 1.473 177.789 176.300 0.028 0.000 1.131 52 R CA 0.819 56.936 56.100 0.027 0.000 0.960 52 R CB -0.427 29.888 30.300 0.025 0.000 0.856 52 R HN 0.126 nan 8.270 nan 0.000 0.436 53 R N 1.090 121.609 120.500 0.031 0.000 2.254 53 R HA 0.036 4.415 4.340 0.065 0.000 0.318 53 R C 0.938 177.258 176.300 0.033 0.000 1.031 53 R CA 0.024 56.142 56.100 0.030 0.000 0.905 53 R CB 1.008 31.325 30.300 0.029 0.000 1.050 53 R HN 0.149 nan 8.270 nan 0.000 0.456 54 S N 1.796 117.513 115.700 0.029 0.000 2.453 54 S HA -0.128 4.381 4.470 0.065 0.000 0.231 54 S C 0.947 175.565 174.600 0.030 0.000 1.005 54 S CA 0.859 59.076 58.200 0.029 0.000 0.949 54 S CB -0.010 63.204 63.200 0.024 0.000 0.774 54 S HN 0.816 nan 8.310 nan 0.000 0.510 55 D N 1.037 121.454 120.400 0.028 0.000 2.349 55 D HA -0.028 4.651 4.640 0.065 0.000 0.224 55 D C 1.006 177.326 176.300 0.034 0.000 1.029 55 D CA 0.190 54.206 54.000 0.027 0.000 0.879 55 D CB -0.503 40.308 40.800 0.019 0.000 0.906 55 D HN 0.519 nan 8.370 nan 0.000 0.528 56 Q N -0.045 119.782 119.800 0.045 0.000 2.201 56 Q HA 0.166 4.545 4.340 0.065 0.000 0.236 56 Q C -0.513 175.537 176.000 0.085 0.000 0.857 56 Q CA -0.461 55.381 55.803 0.065 0.000 1.025 56 Q CB 0.294 29.074 28.738 0.070 0.000 1.124 56 Q HN 0.098 nan 8.270 nan 0.000 0.473 57 N N 1.002 119.744 118.700 0.071 0.000 2.422 57 N HA 0.137 4.916 4.740 0.065 0.000 0.264 57 N C -0.788 174.778 175.510 0.094 0.000 1.063 57 N CA -0.018 53.078 53.050 0.076 0.000 0.959 57 N CB 1.653 40.173 38.487 0.054 0.000 1.087 57 N HN -0.073 nan 8.380 nan 0.000 0.483 58 V N 3.961 123.951 119.914 0.126 0.000 2.348 58 V HA 0.412 4.571 4.120 0.065 0.000 0.270 58 V C 0.441 176.617 176.094 0.137 0.000 1.037 58 V CA -0.655 61.742 62.300 0.162 0.000 0.872 58 V CB 0.133 32.104 31.823 0.247 0.000 1.002 58 V HN 0.632 nan 8.190 nan 0.000 0.464 59 R N 3.588 124.114 120.500 0.043 0.000 2.569 59 R HA 0.763 5.142 4.340 0.065 0.000 0.293 59 R C -0.501 175.639 176.300 -0.267 0.000 1.186 59 R CA -0.425 55.642 56.100 -0.055 0.000 0.956 59 R CB 1.883 32.161 30.300 -0.037 0.000 1.196 59 R HN 0.733 nan 8.270 nan 0.000 0.444 60 G N 0.988 109.411 108.800 -0.630 0.000 2.727 60 G HA2 0.642 4.641 3.960 0.065 0.000 0.289 60 G HA3 0.642 4.641 3.960 0.065 0.000 0.289 60 G C -0.979 173.212 174.900 -1.182 0.000 1.418 60 G CA -0.549 44.050 45.100 -0.835 0.000 0.818 60 G HN 0.643 nan 8.290 nan 0.000 0.486 61 T N -3.075 111.066 114.554 -0.688 0.000 2.910 61 T HA 0.814 5.203 4.350 0.065 0.000 0.287 61 T C -0.962 173.612 174.700 -0.210 0.000 1.050 61 T CA -0.985 60.838 62.100 -0.463 0.000 1.011 61 T CB 1.810 70.554 68.868 -0.207 0.000 1.195 61 T HN 1.690 nan 8.240 nan 0.000 0.540 62 V N -0.137 119.769 119.914 -0.014 0.000 3.098 62 V HA 0.684 4.843 4.120 0.065 0.000 0.294 62 V C -1.132 175.026 176.094 0.107 0.000 1.351 62 V CA -0.541 61.837 62.300 0.130 0.000 0.999 62 V CB 2.236 34.254 31.823 0.323 0.000 1.104 62 V HN 1.272 nan 8.190 nan 0.000 0.438 63 S N 6.240 121.993 115.700 0.088 0.000 2.438 63 S HA 0.645 5.154 4.470 0.065 0.000 0.293 63 S C -0.459 174.186 174.600 0.075 0.000 1.141 63 S CA -0.585 57.654 58.200 0.065 0.000 1.080 63 S CB 0.329 63.551 63.200 0.037 0.000 0.978 63 S HN 0.700 nan 8.310 nan 0.000 0.479 64 L N 7.011 128.282 121.223 0.081 0.000 2.416 64 L HA 0.261 4.640 4.340 0.065 0.000 0.272 64 L C -1.309 175.574 176.870 0.023 0.000 1.161 64 L CA -1.676 53.214 54.840 0.083 0.000 0.845 64 L CB 0.563 42.686 42.059 0.107 0.000 1.119 64 L HN 0.534 nan 8.230 nan 0.000 0.464 65 P HA -0.144 nan 4.420 nan 0.000 0.216 65 P C 0.111 177.174 177.300 -0.395 0.000 1.150 65 P CA 1.468 64.415 63.100 -0.256 0.000 0.837 65 P CB 0.165 31.650 31.700 -0.358 0.000 0.786 66 H N -0.715 118.418 119.070 0.106 0.000 2.340 66 H HA 0.636 5.231 4.556 0.065 0.000 0.233 66 H C 0.804 176.259 175.328 0.211 0.000 1.435 66 H CA -0.076 56.047 56.048 0.126 0.000 1.389 66 H CB 0.363 30.209 29.762 0.140 0.000 1.491 66 H HN 0.120 nan 8.280 nan 0.000 0.518 160 R N 1.113 121.636 120.500 0.039 0.000 2.296 160 R HA 0.715 5.095 4.340 0.065 0.000 0.327 160 R C -1.275 175.042 176.300 0.028 0.000 1.137 160 R CA -0.559 55.557 56.100 0.026 0.000 1.020 160 R CB -0.114 30.198 30.300 0.020 0.000 1.110 160 R HN 0.290 nan 8.270 nan 0.000 0.499 161 I N 2.624 123.214 120.570 0.034 0.000 2.651 161 I HA 0.264 4.474 4.170 0.065 0.000 0.287 161 I C -1.714 174.423 176.117 0.032 0.000 1.244 161 I CA -0.375 60.958 61.300 0.056 0.000 1.061 161 I CB 1.706 39.765 38.000 0.099 0.000 1.286 161 I HN 0.730 nan 8.210 nan 0.000 0.434 162 E N 7.225 127.424 120.200 -0.001 0.000 2.241 162 E HA 0.569 4.958 4.350 0.065 0.000 0.263 162 E C -1.482 175.090 176.600 -0.047 0.000 0.882 162 E CA -0.723 55.594 56.400 -0.137 0.000 0.769 162 E CB 1.581 31.200 29.700 -0.135 0.000 1.185 162 E HN 0.389 nan 8.360 nan 0.000 0.415 163 F N 0.854 120.846 119.950 0.071 0.000 2.440 163 F HA 0.775 5.335 4.527 0.055 0.000 0.328 163 F C -0.090 175.728 175.800 0.030 0.000 1.070 163 F CA -1.297 56.759 58.000 0.093 0.000 1.011 163 F CB 1.340 40.475 39.000 0.225 0.000 1.226 163 F HN 0.545 nan 8.300 nan 0.000 0.491 164 R N 2.021 122.708 120.500 0.312 0.000 2.579 164 R HA 0.210 4.589 4.340 0.065 0.000 0.260 164 R C -1.536 174.853 176.300 0.148 0.000 1.103 164 R CA -0.820 55.391 56.100 0.185 0.000 0.942 164 R CB 1.263 31.618 30.300 0.092 0.000 1.251 164 R HN 1.027 nan 8.270 nan 0.000 0.450 165 N N 2.741 121.509 118.700 0.114 0.000 2.492 165 N HA -0.029 4.750 4.740 0.065 0.000 0.260 165 N C -0.699 174.855 175.510 0.073 0.000 1.215 165 N CA 0.074 53.164 53.050 0.066 0.000 0.923 165 N CB 0.976 39.498 38.487 0.059 0.000 1.092 165 N HN 0.620 nan 8.380 nan 0.000 0.448 166 D N 1.362 121.806 120.400 0.074 0.000 2.453 166 D HA 0.127 4.806 4.640 0.065 0.000 0.282 166 D C 0.745 177.090 176.300 0.075 0.000 1.222 166 D CA -0.303 53.758 54.000 0.100 0.000 1.079 166 D CB 0.367 41.268 40.800 0.169 0.000 1.128 166 D HN 0.263 nan 8.370 nan 0.000 0.568 167 K N -1.350 119.095 120.400 0.074 0.000 2.439 167 K HA -0.029 4.330 4.320 0.065 0.000 0.197 167 K C 1.296 177.928 176.600 0.053 0.000 1.041 167 K CA 0.702 57.023 56.287 0.056 0.000 0.970 167 K CB -0.522 32.008 32.500 0.049 0.000 0.773 167 K HN 0.555 nan 8.250 nan 0.000 0.479 168 T N -0.669 113.922 114.554 0.062 0.000 3.174 168 T HA 0.266 4.655 4.350 0.065 0.000 0.269 168 T C 0.736 175.461 174.700 0.040 0.000 1.017 168 T CA 0.543 62.675 62.100 0.054 0.000 0.899 168 T CB -0.259 68.647 68.868 0.064 0.000 1.077 168 T HN 0.412 nan 8.240 nan 0.000 0.552 169 G N 1.242 110.063 108.800 0.035 0.000 2.198 169 G HA2 -0.060 3.939 3.960 0.065 0.000 0.260 169 G HA3 -0.060 3.939 3.960 0.065 0.000 0.260 169 G C 0.149 175.031 174.900 -0.029 0.000 1.025 169 G CA 0.129 45.238 45.100 0.015 0.000 0.769 169 G HN 1.067 nan 8.290 nan 0.000 0.507 170 A N -0.529 122.268 122.820 -0.038 0.000 2.325 170 A HA 0.873 5.232 4.320 0.065 0.000 0.333 170 A C 0.066 177.477 177.584 -0.289 0.000 1.155 170 A CA -0.662 51.284 52.037 -0.152 0.000 0.814 170 A CB 1.173 20.118 19.000 -0.091 0.000 1.206 170 A HN 0.645 nan 8.150 nan 0.000 0.482 171 I N 2.391 122.721 120.570 -0.401 0.000 2.474 171 I HA 0.373 4.582 4.170 0.065 0.000 0.294 171 I C -0.732 175.075 176.117 -0.516 0.000 1.005 171 I CA -0.533 60.578 61.300 -0.315 0.000 1.113 171 I CB 1.630 39.569 38.000 -0.102 0.000 1.289 171 I HN 0.672 nan 8.210 nan 0.000 0.436 172 H N 4.549 123.641 119.070 0.036 0.000 2.637 172 H HA 0.821 5.420 4.556 0.071 0.000 0.363 172 H C -0.913 174.309 175.328 -0.177 0.000 1.131 172 H CA -0.933 55.052 56.048 -0.106 0.000 1.183 172 H CB 2.312 32.082 29.762 0.014 0.000 1.637 172 H HN 0.696 nan 8.280 nan 0.000 0.531 173 A N 3.185 125.813 122.820 -0.320 0.000 2.565 173 A HA 0.426 4.785 4.320 0.065 0.000 0.298 173 A C -3.110 174.220 177.584 -0.423 0.000 1.062 173 A CA -1.383 50.435 52.037 -0.366 0.000 0.723 173 A CB 1.926 20.571 19.000 -0.591 0.000 1.282 173 A HN 0.348 nan 8.150 nan 0.000 0.400 174 P HA 0.372 nan 4.420 nan 0.000 0.286 174 P C 0.379 177.538 177.300 -0.235 0.000 1.269 174 P CA -0.090 62.872 63.100 -0.231 0.000 0.787 174 P CB 1.350 32.965 31.700 -0.142 0.000 0.920 175 V N 0.017 119.778 119.914 -0.255 0.000 3.070 175 V HA 0.693 4.852 4.120 0.065 0.000 0.345 175 V C 0.522 176.463 176.094 -0.255 0.000 1.403 175 V CA 0.251 62.427 62.300 -0.206 0.000 1.155 175 V CB -0.315 31.389 31.823 -0.197 0.000 1.140 175 V HN 0.852 nan 8.190 nan 0.000 0.505 176 G N 0.328 108.900 108.800 -0.379 0.000 2.293 176 G HA2 0.182 4.181 3.960 0.065 0.000 0.282 176 G HA3 0.182 4.181 3.960 0.065 0.000 0.282 176 G C -1.548 172.897 174.900 -0.759 0.000 1.299 176 G CA -0.757 43.842 45.100 -0.836 0.000 1.018 176 G HN 0.255 nan 8.290 nan 0.000 0.478 177 K N -0.303 119.428 120.400 -1.115 0.000 2.328 177 K HA 0.763 5.122 4.320 0.065 0.000 0.246 177 K C 1.102 177.517 176.600 -0.309 0.000 0.955 177 K CA -0.250 55.757 56.287 -0.467 0.000 0.817 177 K CB 1.706 34.093 32.500 -0.187 0.000 1.208 177 K HN 1.030 nan 8.250 nan 0.000 0.432 178 A N 0.905 123.621 122.820 -0.174 0.000 2.125 178 A HA -0.156 4.203 4.320 0.065 0.000 0.219 178 A C 1.892 179.448 177.584 -0.046 0.000 1.156 178 A CA 2.120 54.084 52.037 -0.121 0.000 0.671 178 A CB -0.547 18.372 19.000 -0.134 0.000 0.794 178 A HN 0.754 nan 8.150 nan 0.000 0.459 179 S N -0.982 114.727 115.700 0.015 0.000 2.387 179 S HA 0.047 4.556 4.470 0.065 0.000 0.226 179 S C 0.566 175.255 174.600 0.149 0.000 1.026 179 S CA -0.231 58.010 58.200 0.069 0.000 0.972 179 S CB -0.662 62.587 63.200 0.081 0.000 0.814 179 S HN 0.205 nan 8.310 nan 0.000 0.477 180 F N 3.924 123.826 119.950 -0.080 0.000 2.594 180 F HA 0.187 4.753 4.527 0.066 0.000 0.384 180 F C -2.124 173.604 175.800 -0.120 0.000 1.060 180 F CA -1.707 56.235 58.000 -0.096 0.000 1.278 180 F CB -0.607 38.334 39.000 -0.100 0.000 0.977 180 F HN 0.105 nan 8.300 nan 0.000 0.576 181 P HA 0.037 nan 4.420 nan 0.000 0.268 181 P C -1.987 175.261 177.300 -0.086 0.000 1.204 181 P CA -0.844 62.210 63.100 -0.077 0.000 0.768 181 P CB 0.326 31.954 31.700 -0.120 0.000 0.842 182 P HA -0.235 nan 4.420 nan 0.000 0.217 182 P C 1.362 178.566 177.300 -0.160 0.000 1.151 182 P CA 1.527 64.433 63.100 -0.323 0.000 0.849 182 P CB -0.030 31.111 31.700 -0.933 0.000 0.787 183 E N -0.163 119.984 120.200 -0.088 0.000 2.204 183 E HA -0.179 4.210 4.350 0.065 0.000 0.194 183 E C 1.709 178.290 176.600 -0.032 0.000 0.989 183 E CA 0.985 57.376 56.400 -0.014 0.000 0.824 183 E CB -0.118 29.585 29.700 0.005 0.000 0.756 183 E HN 0.198 nan 8.360 nan 0.000 0.477 184 K N -0.036 120.299 120.400 -0.108 0.000 2.155 184 K HA -0.056 4.303 4.320 0.065 0.000 0.203 184 K C 2.159 178.818 176.600 0.097 0.000 1.052 184 K CA 0.651 56.821 56.287 -0.194 0.000 0.948 184 K CB 0.058 32.315 32.500 -0.405 0.000 0.728 184 K HN 0.187 nan 8.250 nan 0.000 0.448 185 L N 0.615 121.895 121.223 0.095 0.000 2.056 185 L HA -0.123 4.256 4.340 0.065 0.000 0.207 185 L C 2.562 179.462 176.870 0.050 0.000 1.078 185 L CA 0.978 55.852 54.840 0.057 0.000 0.749 185 L CB -0.505 41.540 42.059 -0.024 0.000 0.901 185 L HN 0.158 nan 8.230 nan 0.000 0.433 186 A N -0.143 122.705 122.820 0.047 0.000 1.978 186 A HA -0.236 4.124 4.320 0.065 0.000 0.220 186 A C 1.876 179.516 177.584 0.093 0.000 1.170 186 A CA 2.068 54.144 52.037 0.065 0.000 0.636 186 A CB -0.454 18.589 19.000 0.073 0.000 0.810 186 A HN 0.381 nan 8.150 nan 0.000 0.448 187 D N -0.152 120.328 120.400 0.133 0.000 2.162 187 D HA -0.080 4.599 4.640 0.065 0.000 0.203 187 D C 1.501 177.898 176.300 0.163 0.000 0.967 187 D CA 0.897 54.997 54.000 0.166 0.000 0.840 187 D CB -0.383 40.576 40.800 0.265 0.000 0.972 187 D HN 0.348 nan 8.370 nan 0.000 0.482 188 N N 0.755 119.565 118.700 0.184 0.000 2.216 188 N HA -0.026 4.753 4.740 0.065 0.000 0.183 188 N C 2.078 177.655 175.510 0.111 0.000 1.017 188 N CA 0.319 53.459 53.050 0.150 0.000 0.861 188 N CB -0.085 38.484 38.487 0.137 0.000 0.986 188 N HN 0.272 nan 8.380 nan 0.000 0.428 189 I N 1.022 121.639 120.570 0.077 0.000 2.179 189 I HA -0.224 3.985 4.170 0.065 0.000 0.242 189 I C 2.305 178.491 176.117 0.116 0.000 1.088 189 I CA 1.069 62.408 61.300 0.066 0.000 1.357 189 I CB -0.134 37.884 38.000 0.029 0.000 1.051 189 I HN 0.066 nan 8.210 nan 0.000 0.409 190 R N 0.723 121.282 120.500 0.098 0.000 2.075 190 R HA -0.088 4.291 4.340 0.065 0.000 0.232 190 R C 2.462 178.820 176.300 0.096 0.000 1.126 190 R CA 1.386 57.537 56.100 0.086 0.000 0.963 190 R CB -0.443 29.903 30.300 0.077 0.000 0.858 190 R HN 0.355 nan 8.270 nan 0.000 0.435 191 A N 0.771 123.662 122.820 0.118 0.000 1.933 191 A HA -0.191 4.168 4.320 0.065 0.000 0.218 191 A C 1.918 179.593 177.584 0.152 0.000 1.175 191 A CA 1.065 53.173 52.037 0.119 0.000 0.628 191 A CB -0.546 18.524 19.000 0.117 0.000 0.814 191 A HN 0.372 nan 8.150 nan 0.000 0.444 192 F N 0.614 120.579 119.950 0.025 0.000 2.113 192 F HA -0.096 4.472 4.527 0.068 0.000 0.297 192 F C 1.934 177.692 175.800 -0.070 0.000 1.103 192 F CA 1.582 59.578 58.000 -0.006 0.000 1.248 192 F CB -0.233 38.736 39.000 -0.052 0.000 0.999 192 F HN 0.175 nan 8.300 nan 0.000 0.475 193 I N 0.252 120.782 120.570 -0.065 0.000 2.113 193 I HA -0.299 3.910 4.170 0.065 0.000 0.238 193 I C 2.440 178.482 176.117 -0.125 0.000 1.070 193 I CA 1.030 62.229 61.300 -0.169 0.000 1.332 193 I CB -0.544 37.432 38.000 -0.039 0.000 1.044 193 I HN 0.025 nan 8.210 nan 0.000 0.402 194 R N 1.010 121.493 120.500 -0.029 0.000 2.170 194 R HA -0.151 4.228 4.340 0.065 0.000 0.242 194 R C 2.137 178.434 176.300 -0.005 0.000 1.145 194 R CA 1.548 57.650 56.100 0.004 0.000 0.984 194 R CB -1.083 29.235 30.300 0.030 0.000 0.869 194 R HN 0.458 nan 8.270 nan 0.000 0.455 195 A N 0.470 123.278 122.820 -0.019 0.000 1.935 195 A HA -0.034 4.325 4.320 0.065 0.000 0.214 195 A C 2.171 179.817 177.584 0.105 0.000 1.178 195 A CA 0.442 52.522 52.037 0.072 0.000 0.640 195 A CB -0.313 18.783 19.000 0.161 0.000 0.825 195 A HN 0.168 nan 8.150 nan 0.000 0.447 196 L N 0.424 121.517 121.223 -0.216 0.000 1.976 196 L HA -0.144 4.235 4.340 0.065 0.000 0.209 196 L C 2.150 179.123 176.870 0.172 0.000 1.071 196 L CA 2.344 57.032 54.840 -0.254 0.000 0.746 196 L CB -0.785 40.878 42.059 -0.660 0.000 0.890 196 L HN 0.510 nan 8.230 nan 0.000 0.432 197 E N -0.739 119.533 120.200 0.120 0.000 2.284 197 E HA -0.249 4.140 4.350 0.065 0.000 0.200 197 E C 1.804 178.402 176.600 -0.003 0.000 1.008 197 E CA 0.950 57.456 56.400 0.178 0.000 0.829 197 E CB -0.260 29.510 29.700 0.116 0.000 0.744 197 E HN 0.624 nan 8.360 nan 0.000 0.491 198 A N -0.103 122.667 122.820 -0.084 0.000 2.238 198 A HA -0.039 4.320 4.320 0.065 0.000 0.208 198 A C 0.780 178.092 177.584 -0.454 0.000 1.177 198 A CA 0.503 52.377 52.037 -0.272 0.000 0.804 198 A CB -0.263 18.544 19.000 -0.321 0.000 0.823 198 A HN 0.223 nan 8.150 nan 0.000 0.482 199 H N -0.017 119.009 119.070 -0.075 0.000 2.672 199 H HA 0.120 4.709 4.556 0.055 0.000 0.277 199 H C 0.115 175.253 175.328 -0.317 0.000 1.074 199 H CA -0.245 55.754 56.048 -0.082 0.000 1.173 199 H CB 0.323 30.146 29.762 0.101 0.000 1.558 199 H HN 0.483 nan 8.280 nan 0.000 0.539 200 K N 2.490 122.454 120.400 -0.727 0.000 2.367 200 K HA 0.049 4.408 4.320 0.065 0.000 0.275 200 K C -2.450 173.869 176.600 -0.469 0.000 1.125 200 K CA -1.242 54.288 56.287 -1.262 0.000 1.133 200 K CB -0.139 31.550 32.500 -1.352 0.000 0.875 200 K HN 0.049 nan 8.250 nan 0.000 0.467 201 P HA -0.057 nan 4.420 nan 0.000 0.266 201 P C 0.328 177.572 177.300 -0.092 0.000 1.195 201 P CA -0.012 63.033 63.100 -0.093 0.000 0.768 201 P CB 0.687 32.382 31.700 -0.007 0.000 0.838 202 E N 2.256 122.419 120.200 -0.062 0.000 2.171 202 E HA -0.131 4.258 4.350 0.065 0.000 0.197 202 E C 1.820 178.401 176.600 -0.031 0.000 0.997 202 E CA 1.700 58.070 56.400 -0.050 0.000 0.810 202 E CB -0.704 28.975 29.700 -0.034 0.000 0.738 202 E HN 0.720 nan 8.360 nan 0.000 0.467 203 G N 0.286 109.076 108.800 -0.016 0.000 3.262 203 G HA2 0.275 4.274 3.960 0.065 0.000 0.228 203 G HA3 0.275 4.274 3.960 0.065 0.000 0.228 203 G C 0.207 175.113 174.900 0.010 0.000 1.197 203 G CA 0.321 45.420 45.100 -0.001 0.000 0.819 203 G HN 0.215 nan 8.290 nan 0.000 0.531 204 A N 0.537 123.360 122.820 0.005 0.000 2.304 204 A HA 0.709 5.068 4.320 0.065 0.000 0.314 204 A C -0.246 177.353 177.584 0.025 0.000 1.187 204 A CA -0.743 51.313 52.037 0.032 0.000 0.810 204 A CB 1.081 20.121 19.000 0.066 0.000 1.183 204 A HN 0.173 nan 8.150 nan 0.000 0.487 205 K N 2.596 123.016 120.400 0.034 0.000 2.235 205 K HA 0.629 4.989 4.320 0.065 0.000 0.266 205 K C 0.178 176.805 176.600 0.045 0.000 0.980 205 K CA 0.521 56.825 56.287 0.029 0.000 0.849 205 K CB 1.099 33.610 32.500 0.019 0.000 1.098 205 K HN 1.709 nan 8.250 nan 0.000 0.445 206 G N 1.362 110.192 108.800 0.049 0.000 2.343 206 G HA2 -0.134 3.865 3.960 0.065 0.000 0.465 206 G HA3 -0.134 3.865 3.960 0.065 0.000 0.465 206 G C -0.997 173.957 174.900 0.089 0.000 1.282 206 G CA -1.045 44.090 45.100 0.059 0.000 0.996 206 G HN 0.493 nan 8.290 nan 0.000 0.521 207 T N 0.950 115.557 114.554 0.089 0.000 2.908 207 T HA 0.272 4.661 4.350 0.065 0.000 0.301 207 T C 1.005 175.812 174.700 0.178 0.000 1.019 207 T CA 0.977 63.147 62.100 0.118 0.000 1.152 207 T CB 0.760 69.680 68.868 0.087 0.000 0.966 207 T HN 0.737 nan 8.240 nan 0.000 0.540 208 F N 3.180 123.147 119.950 0.029 0.000 2.219 208 F HA 0.320 4.860 4.527 0.021 0.000 0.294 208 F C 0.689 176.497 175.800 0.014 0.000 1.086 208 F CA 0.521 58.532 58.000 0.018 0.000 1.330 208 F CB 0.087 39.095 39.000 0.012 0.000 1.047 208 F HN 0.373 nan 8.300 nan 0.000 0.495 209 L N 2.440 123.629 121.223 -0.057 0.000 2.270 209 L HA 0.294 4.673 4.340 0.065 0.000 0.286 209 L C 0.991 177.828 176.870 -0.055 0.000 1.059 209 L CA -0.554 54.185 54.840 -0.168 0.000 0.839 209 L CB 0.864 42.859 42.059 -0.107 0.000 1.221 209 L HN -0.002 nan 8.230 nan 0.000 0.431 210 R N 0.646 121.103 120.500 -0.072 0.000 2.100 210 R HA 0.161 4.540 4.340 0.065 0.000 0.220 210 R C 0.500 176.806 176.300 0.009 0.000 1.091 210 R CA 0.306 56.400 56.100 -0.012 0.000 0.986 210 R CB 0.236 30.531 30.300 -0.009 0.000 0.888 210 R HN 0.476 nan 8.270 nan 0.000 0.444 211 S N -0.046 115.660 115.700 0.010 0.000 2.562 211 S HA 0.453 4.962 4.470 0.065 0.000 0.274 211 S C -1.499 173.159 174.600 0.097 0.000 1.160 211 S CA -0.599 57.647 58.200 0.076 0.000 0.933 211 S CB 1.522 64.792 63.200 0.118 0.000 1.100 211 S HN -0.122 nan 8.310 nan 0.000 0.468 212 V N 6.166 126.148 119.914 0.113 0.000 2.588 212 V HA 0.737 4.896 4.120 0.065 0.000 0.304 212 V C -1.107 175.104 176.094 0.196 0.000 1.042 212 V CA -0.581 61.758 62.300 0.065 0.000 0.877 212 V CB 1.187 32.999 31.823 -0.018 0.000 0.996 212 V HN 0.877 nan 8.190 nan 0.000 0.425 213 Y N 2.644 122.992 120.300 0.080 0.000 2.655 213 Y HA 0.932 5.521 4.550 0.064 0.000 0.336 213 Y C -1.178 174.807 175.900 0.143 0.000 1.154 213 Y CA -1.554 56.607 58.100 0.102 0.000 1.055 213 Y CB 1.727 40.242 38.460 0.091 0.000 1.295 213 Y HN 0.269 nan 8.280 nan 0.000 0.465 214 V N 1.491 121.551 119.914 0.243 0.000 2.789 214 V HA 0.846 5.005 4.120 0.065 0.000 0.311 214 V C -0.590 175.618 176.094 0.189 0.000 1.073 214 V CA -0.130 62.240 62.300 0.117 0.000 0.921 214 V CB 1.925 33.755 31.823 0.011 0.000 1.009 214 V HN 1.139 nan 8.190 nan 0.000 0.426 215 T N -0.647 114.002 114.554 0.158 0.000 2.868 215 T HA 0.713 5.102 4.350 0.065 0.000 0.306 215 T C -0.357 174.376 174.700 0.055 0.000 1.224 215 T CA -0.440 61.746 62.100 0.145 0.000 1.012 215 T CB 1.993 71.012 68.868 0.252 0.000 1.221 215 T HN 0.798 nan 8.240 nan 0.000 0.499 216 T N -1.066 113.500 114.554 0.020 0.000 2.910 216 T HA 0.409 4.798 4.350 0.065 0.000 0.279 216 T C 1.462 176.172 174.700 0.017 0.000 0.989 216 T CA -0.430 61.660 62.100 -0.016 0.000 0.968 216 T CB 0.297 69.129 68.868 -0.060 0.000 1.135 216 T HN 0.612 nan 8.240 nan 0.000 0.562 217 T N 0.263 114.827 114.554 0.018 0.000 2.869 217 T HA -0.010 4.379 4.350 0.065 0.000 0.270 217 T C 0.402 175.135 174.700 0.054 0.000 1.082 217 T CA 1.331 63.469 62.100 0.063 0.000 1.123 217 T CB -0.460 68.497 68.868 0.149 0.000 0.856 217 T HN 0.576 nan 8.240 nan 0.000 0.499 218 M N -0.910 118.707 119.600 0.028 0.000 2.465 218 M HA 0.536 5.055 4.480 0.065 0.000 0.284 218 M C -0.479 175.823 176.300 0.003 0.000 1.212 218 M CA 0.369 55.681 55.300 0.021 0.000 0.910 218 M CB 1.832 34.450 32.600 0.030 0.000 1.725 218 M HN 0.234 nan 8.290 nan 0.000 0.477 219 G N 2.742 111.543 108.800 0.002 0.000 2.434 219 G HA2 0.114 4.113 3.960 0.065 0.000 0.671 219 G HA3 0.114 4.113 3.960 0.065 0.000 0.671 219 G C -3.174 171.724 174.900 -0.005 0.000 1.280 219 G CA -0.936 44.160 45.100 -0.006 0.000 0.975 219 G HN 0.689 nan 8.290 nan 0.000 0.510 220 P HA 0.497 nan 4.420 nan 0.000 0.271 220 P C -0.055 177.247 177.300 0.003 0.000 1.218 220 P CA -0.100 62.995 63.100 -0.009 0.000 0.780 220 P CB 0.910 32.605 31.700 -0.009 0.000 0.901 221 S N 0.462 116.163 115.700 0.002 0.000 2.586 221 S HA 0.346 4.855 4.470 0.065 0.000 0.274 221 S C -0.161 174.477 174.600 0.063 0.000 1.281 221 S CA -0.614 57.618 58.200 0.053 0.000 1.035 221 S CB 0.726 63.907 63.200 -0.032 0.000 0.962 221 S HN 0.171 nan 8.310 nan 0.000 0.512 222 V N 3.796 123.781 119.914 0.118 0.000 2.304 222 V HA 0.309 4.468 4.120 0.065 0.000 0.278 222 V C 0.253 176.474 176.094 0.213 0.000 1.018 222 V CA -0.662 61.694 62.300 0.095 0.000 0.814 222 V CB 0.619 32.410 31.823 -0.054 0.000 1.021 222 V HN 0.717 nan 8.190 nan 0.000 0.440 223 R N 4.731 125.381 120.500 0.251 0.000 2.489 223 R HA 0.475 4.854 4.340 0.065 0.000 0.287 223 R C -0.119 176.334 176.300 0.256 0.000 1.053 223 R CA 0.164 56.410 56.100 0.244 0.000 1.036 223 R CB 0.503 30.896 30.300 0.154 0.000 0.966 223 R HN 0.828 nan 8.270 nan 0.000 0.432 224 I N -0.616 120.065 120.570 0.186 0.000 2.608 224 I HA 0.401 4.610 4.170 0.065 0.000 0.295 224 I C -0.689 175.470 176.117 0.069 0.000 1.049 224 I CA -1.251 60.134 61.300 0.142 0.000 1.063 224 I CB 2.189 40.253 38.000 0.107 0.000 1.248 224 I HN 0.356 nan 8.210 nan 0.000 0.424 225 N N 6.669 125.401 118.700 0.054 0.000 2.420 225 N HA 0.294 5.073 4.740 0.065 0.000 0.262 225 N C -1.928 173.544 175.510 -0.063 0.000 1.144 225 N CA -2.221 50.831 53.050 0.004 0.000 0.952 225 N CB 1.061 39.570 38.487 0.037 0.000 1.081 225 N HN 0.443 nan 8.380 nan 0.000 0.480 226 P HA 0.000 nan 4.420 nan 0.000 0.231 226 P C -0.306 176.795 177.300 -0.332 0.000 1.168 226 P CA 1.032 63.950 63.100 -0.304 0.000 0.779 226 P CB 0.100 31.541 31.700 -0.433 0.000 0.844 227 H N -0.245 118.847 119.070 0.036 0.000 2.540 227 H HA 0.385 4.978 4.556 0.062 0.000 0.264 227 H C 0.581 175.930 175.328 0.035 0.000 1.427 227 H CA -0.028 56.039 56.048 0.032 0.000 1.103 227 H CB -0.304 29.474 29.762 0.027 0.000 1.572 227 H HN 0.171 nan 8.280 nan 0.000 0.511 228 S N 0.000 115.750 115.700 0.083 0.000 2.498 228 S HA 0.000 4.509 4.470 0.065 0.000 0.327 228 S CA 0.000 58.245 58.200 0.075 0.000 1.107 228 S CB 0.000 63.240 63.200 0.067 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517