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 1f4k_1_A DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LEVLRSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKK EGAKLQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRSKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.621 174.600 0.036 0.000 1.055 8 S CA 0.000 58.220 58.200 0.033 0.000 1.107 8 S CB 0.000 63.222 63.200 0.037 0.000 0.593 9 T N 1.201 115.781 114.554 0.042 0.000 3.160 9 T HA 0.369 4.720 4.350 0.002 0.000 0.257 9 T C 1.428 176.173 174.700 0.076 0.000 1.147 9 T CA 0.833 62.960 62.100 0.044 0.000 1.064 9 T CB -0.528 68.355 68.868 0.025 0.000 0.949 9 T HN 2.246 nan 8.240 nan 0.000 0.526 10 G N 0.931 109.784 108.800 0.089 0.000 2.289 10 G HA2 -0.200 3.761 3.960 0.002 0.000 0.280 10 G HA3 -0.200 3.761 3.960 0.002 0.000 0.280 10 G C -0.245 174.749 174.900 0.156 0.000 1.089 10 G CA 0.045 45.200 45.100 0.092 0.000 0.939 10 G HN 0.518 nan 8.290 nan 0.000 0.499 11 F N -0.142 119.805 119.950 -0.005 0.000 2.261 11 F HA 0.771 5.299 4.527 0.002 0.000 0.228 11 F C 1.357 177.153 175.800 -0.007 0.000 0.816 11 F CA -1.183 56.813 58.000 -0.006 0.000 1.114 11 F CB -0.067 38.927 39.000 -0.009 0.000 2.090 11 F HN 0.148 nan 8.300 nan 0.000 0.634 12 L N 1.383 122.115 121.223 -0.819 0.000 2.476 12 L HA 0.160 4.501 4.340 0.002 0.000 0.264 12 L C 0.038 176.797 176.870 -0.186 0.000 1.224 12 L CA -0.559 53.947 54.840 -0.556 0.000 0.821 12 L CB 0.261 41.891 42.059 -0.716 0.000 1.101 12 L HN 0.292 nan 8.230 nan 0.000 0.488 13 V N 2.719 122.557 119.914 -0.126 0.000 2.763 13 V HA 0.017 4.139 4.120 0.002 0.000 0.306 13 V C 0.405 176.485 176.094 -0.022 0.000 1.059 13 V CA -0.320 61.962 62.300 -0.030 0.000 1.138 13 V CB 0.660 32.505 31.823 0.036 0.000 0.940 13 V HN 0.555 nan 8.190 nan 0.000 0.489 14 K N 4.638 125.050 120.400 0.020 0.000 2.168 14 K HA 0.168 4.489 4.320 0.002 0.000 0.258 14 K C 0.834 177.447 176.600 0.020 0.000 1.010 14 K CA 0.022 56.318 56.287 0.015 0.000 0.929 14 K CB 0.741 33.267 32.500 0.044 0.000 0.998 14 K HN 0.848 nan 8.250 nan 0.000 0.479 15 Q N 1.430 121.206 119.800 -0.040 0.000 2.084 15 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 15 Q C 1.864 177.924 176.000 0.100 0.000 0.978 15 Q CA 1.617 57.383 55.803 -0.062 0.000 0.844 15 Q CB 0.099 28.771 28.738 -0.109 0.000 0.898 15 Q HN 0.465 nan 8.270 nan 0.000 0.426 16 R N 0.238 120.795 120.500 0.095 0.000 2.083 16 R HA -0.163 4.178 4.340 0.002 0.000 0.237 16 R C 2.026 178.439 176.300 0.187 0.000 1.137 16 R CA 1.814 57.988 56.100 0.124 0.000 0.951 16 R CB -0.617 29.741 30.300 0.097 0.000 0.851 16 R HN 0.312 nan 8.270 nan 0.000 0.434 17 A N -0.213 122.733 122.820 0.210 0.000 1.877 17 A HA -0.156 4.166 4.320 0.002 0.000 0.216 17 A C 2.154 179.943 177.584 0.341 0.000 1.186 17 A CA 1.435 53.649 52.037 0.296 0.000 0.620 17 A CB -0.932 18.194 19.000 0.210 0.000 0.822 17 A HN 0.530 nan 8.150 nan 0.000 0.443 18 F N 0.501 120.523 119.950 0.120 0.000 2.161 18 F HA -0.154 4.374 4.527 0.001 0.000 0.300 18 F C 1.867 177.810 175.800 0.237 0.000 1.089 18 F CA 1.740 59.824 58.000 0.139 0.000 1.282 18 F CB -0.147 38.864 39.000 0.018 0.000 1.010 18 F HN 0.140 nan 8.300 nan 0.000 0.485 19 L N -0.272 121.241 121.223 0.483 0.000 2.131 19 L HA -0.142 4.199 4.340 0.002 0.000 0.206 19 L C 2.441 179.457 176.870 0.244 0.000 1.087 19 L CA 0.969 56.023 54.840 0.356 0.000 0.767 19 L CB -0.593 41.605 42.059 0.233 0.000 0.917 19 L HN 0.023 nan 8.230 nan 0.000 0.441 20 K N 0.033 120.550 120.400 0.195 0.000 2.057 20 K HA -0.216 4.105 4.320 0.002 0.000 0.207 20 K C 2.041 178.706 176.600 0.107 0.000 1.049 20 K CA 1.198 57.525 56.287 0.067 0.000 0.931 20 K CB -0.318 32.159 32.500 -0.038 0.000 0.714 20 K HN 0.095 nan 8.250 nan 0.000 0.440 21 L N 0.510 121.888 121.223 0.259 0.000 1.990 21 L HA -0.230 4.112 4.340 0.002 0.000 0.213 21 L C 2.033 178.947 176.870 0.075 0.000 1.072 21 L CA 1.810 56.768 54.840 0.197 0.000 0.755 21 L CB -0.738 41.370 42.059 0.081 0.000 0.889 21 L HN 0.121 nan 8.230 nan 0.000 0.432 22 Y N -1.322 118.989 120.300 0.018 0.000 2.274 22 Y HA -0.239 4.313 4.550 0.003 0.000 0.290 22 Y C 2.426 178.341 175.900 0.024 0.000 1.145 22 Y CA 1.455 59.572 58.100 0.028 0.000 1.203 22 Y CB -0.241 38.265 38.460 0.077 0.000 0.984 22 Y HN 0.209 nan 8.280 nan 0.000 0.533 23 M N -0.772 118.910 119.600 0.138 0.000 2.132 23 M HA -0.189 4.292 4.480 0.002 0.000 0.263 23 M C 2.204 178.508 176.300 0.007 0.000 1.065 23 M CA 1.470 56.777 55.300 0.013 0.000 1.122 23 M CB -1.175 31.370 32.600 -0.090 0.000 1.365 23 M HN 0.293 nan 8.290 nan 0.000 0.411 24 I N -0.264 120.343 120.570 0.062 0.000 2.113 24 I HA -0.306 3.865 4.170 0.002 0.000 0.238 24 I C 2.285 178.558 176.117 0.259 0.000 1.070 24 I CA 1.486 62.911 61.300 0.207 0.000 1.332 24 I CB -0.686 37.449 38.000 0.225 0.000 1.044 24 I HN 0.272 nan 8.210 nan 0.000 0.402 25 T N 0.677 115.307 114.554 0.125 0.000 2.699 25 T HA -0.252 4.099 4.350 0.002 0.000 0.268 25 T C 1.831 176.590 174.700 0.097 0.000 1.036 25 T CA 1.655 63.804 62.100 0.082 0.000 1.147 25 T CB -0.243 68.579 68.868 -0.076 0.000 0.862 25 T HN 0.245 nan 8.240 nan 0.000 0.446 26 M N 0.518 120.163 119.600 0.074 0.000 2.394 26 M HA -0.042 4.439 4.480 0.002 0.000 0.264 26 M C 2.259 178.582 176.300 0.039 0.000 1.073 26 M CA 1.024 56.359 55.300 0.057 0.000 1.111 26 M CB -0.175 32.459 32.600 0.056 0.000 1.401 26 M HN 0.137 nan 8.290 nan 0.000 0.448 27 T N -0.233 114.334 114.554 0.023 0.000 2.985 27 T HA -0.060 4.292 4.350 0.002 0.000 0.266 27 T C 1.482 176.257 174.700 0.124 0.000 1.076 27 T CA 0.936 62.975 62.100 -0.101 0.000 1.135 27 T CB -0.080 68.428 68.868 -0.600 0.000 0.890 27 T HN 0.458 nan 8.240 nan 0.000 0.480 28 E N 0.982 121.376 120.200 0.323 0.000 2.158 28 E HA -0.040 4.311 4.350 0.002 0.000 0.191 28 E C 2.029 178.710 176.600 0.135 0.000 0.982 28 E CA 0.747 57.336 56.400 0.315 0.000 0.823 28 E CB 0.095 29.965 29.700 0.284 0.000 0.766 28 E HN 0.563 nan 8.360 nan 0.000 0.468 29 Q N -0.469 119.387 119.800 0.093 0.000 2.246 29 Q HA 0.190 4.532 4.340 0.002 0.000 0.222 29 Q C 0.108 176.127 176.000 0.033 0.000 0.851 29 Q CA 0.245 56.078 55.803 0.050 0.000 0.945 29 Q CB 1.174 29.935 28.738 0.037 0.000 1.122 29 Q HN 0.078 nan 8.270 nan 0.000 0.508 30 E N 0.043 120.262 120.200 0.032 0.000 2.415 30 E HA 0.450 4.802 4.350 0.002 0.000 0.271 30 E C -1.197 175.412 176.600 0.014 0.000 1.094 30 E CA -0.891 55.519 56.400 0.017 0.000 0.881 30 E CB 1.484 31.189 29.700 0.008 0.000 1.581 30 E HN -0.221 nan 8.360 nan 0.000 0.460 31 R N 1.276 121.784 120.500 0.013 0.000 2.513 31 R HA 0.418 4.759 4.340 0.002 0.000 0.283 31 R C -1.554 174.762 176.300 0.027 0.000 1.535 31 R CA 0.029 56.145 56.100 0.027 0.000 1.315 31 R CB 0.167 30.485 30.300 0.030 0.000 1.163 31 R HN 0.301 nan 8.270 nan 0.000 0.573 32 L N 3.420 124.651 121.223 0.014 0.000 2.333 32 L HA 0.607 4.948 4.340 0.002 0.000 0.269 32 L C -0.435 176.456 176.870 0.035 0.000 1.010 32 L CA -1.456 53.349 54.840 -0.059 0.000 0.818 32 L CB 1.364 43.350 42.059 -0.123 0.000 1.306 32 L HN 0.389 nan 8.230 nan 0.000 0.430 33 Y N -0.626 119.723 120.300 0.082 0.000 2.432 33 Y HA 0.628 5.178 4.550 -0.001 0.000 0.322 33 Y C 1.281 177.245 175.900 0.106 0.000 1.246 33 Y CA -0.739 57.441 58.100 0.133 0.000 1.268 33 Y CB 0.252 38.781 38.460 0.116 0.000 1.276 33 Y HN 0.659 nan 8.280 nan 0.000 0.499 34 G N 1.383 110.417 108.800 0.391 0.000 2.808 34 G HA2 -0.338 3.623 3.960 0.002 0.000 0.225 34 G HA3 -0.338 3.623 3.960 0.002 0.000 0.225 34 G C 1.297 176.207 174.900 0.017 0.000 1.210 34 G CA 2.025 47.214 45.100 0.148 0.000 0.777 34 G HN 0.767 nan 8.290 nan 0.000 0.640 35 L N -0.441 120.913 121.223 0.217 0.000 2.265 35 L HA -0.050 4.292 4.340 0.002 0.000 0.215 35 L C 2.872 179.710 176.870 -0.053 0.000 1.117 35 L CA 1.229 56.133 54.840 0.106 0.000 0.782 35 L CB -0.328 41.879 42.059 0.246 0.000 0.914 35 L HN 0.156 nan 8.230 nan 0.000 0.441 36 K N 0.051 120.286 120.400 -0.275 0.000 2.031 36 K HA -0.069 4.252 4.320 0.002 0.000 0.205 36 K C 1.922 178.396 176.600 -0.210 0.000 1.049 36 K CA 0.944 56.989 56.287 -0.402 0.000 0.939 36 K CB -0.299 31.712 32.500 -0.816 0.000 0.717 36 K HN -0.034 nan 8.250 nan 0.000 0.438 37 L N 0.715 121.838 121.223 -0.166 0.000 2.013 37 L HA -0.174 4.167 4.340 0.002 0.000 0.212 37 L C 2.240 179.056 176.870 -0.090 0.000 1.073 37 L CA 1.426 56.206 54.840 -0.100 0.000 0.753 37 L CB -1.478 40.528 42.059 -0.090 0.000 0.890 37 L HN 0.219 nan 8.230 nan 0.000 0.432 38 L N 0.008 121.165 121.223 -0.111 0.000 2.043 38 L HA -0.228 4.113 4.340 0.002 0.000 0.212 38 L C 2.585 179.404 176.870 -0.085 0.000 1.075 38 L CA 1.904 56.681 54.840 -0.106 0.000 0.752 38 L CB -0.653 41.345 42.059 -0.101 0.000 0.891 38 L HN 0.433 nan 8.230 nan 0.000 0.432 39 E N -1.035 119.120 120.200 -0.076 0.000 2.047 39 E HA -0.173 4.178 4.350 0.002 0.000 0.191 39 E C 2.096 178.664 176.600 -0.054 0.000 0.987 39 E CA 1.571 57.934 56.400 -0.061 0.000 0.799 39 E CB -0.043 29.620 29.700 -0.061 0.000 0.752 39 E HN 0.392 nan 8.360 nan 0.000 0.449 40 V N 1.623 121.503 119.914 -0.057 0.000 2.287 40 V HA -0.286 3.835 4.120 0.002 0.000 0.248 40 V C 2.538 178.623 176.094 -0.014 0.000 1.053 40 V CA 1.563 63.842 62.300 -0.035 0.000 1.027 40 V CB -0.461 31.346 31.823 -0.026 0.000 0.646 40 V HN 0.353 nan 8.190 nan 0.000 0.447 41 L N -0.733 120.485 121.223 -0.008 0.000 2.017 41 L HA -0.205 4.137 4.340 0.002 0.000 0.208 41 L C 2.811 179.716 176.870 0.057 0.000 1.073 41 L CA 1.776 56.639 54.840 0.039 0.000 0.745 41 L CB -0.552 41.490 42.059 -0.029 0.000 0.894 41 L HN 0.244 nan 8.230 nan 0.000 0.432 42 R N -0.921 119.552 120.500 -0.044 0.000 2.096 42 R HA -0.167 4.174 4.340 0.002 0.000 0.235 42 R C 2.597 178.895 176.300 -0.003 0.000 1.127 42 R CA 1.572 57.636 56.100 -0.061 0.000 0.968 42 R CB -0.405 29.844 30.300 -0.084 0.000 0.861 42 R HN 0.253 nan 8.270 nan 0.000 0.440 43 S N 0.672 116.365 115.700 -0.013 0.000 2.355 43 S HA -0.152 4.320 4.470 0.002 0.000 0.222 43 S C 1.731 176.314 174.600 -0.028 0.000 1.031 43 S CA 1.181 59.371 58.200 -0.017 0.000 0.993 43 S CB 0.004 63.188 63.200 -0.026 0.000 0.859 43 S HN 0.294 nan 8.310 nan 0.000 0.453 44 E N -0.610 119.552 120.200 -0.062 0.000 2.085 44 E HA -0.124 4.227 4.350 0.002 0.000 0.194 44 E C 1.036 177.480 176.600 -0.261 0.000 0.994 44 E CA 1.327 57.609 56.400 -0.198 0.000 0.801 44 E CB -0.154 29.343 29.700 -0.338 0.000 0.743 44 E HN 0.631 nan 8.360 nan 0.000 0.453 45 F N 0.312 120.264 119.950 0.004 0.000 2.664 45 F HA 0.163 4.690 4.527 0.001 0.000 0.303 45 F C 1.883 177.695 175.800 0.020 0.000 1.092 45 F CA -0.052 57.976 58.000 0.047 0.000 1.305 45 F CB 0.207 39.266 39.000 0.098 0.000 1.054 45 F HN -0.162 nan 8.300 nan 0.000 0.565 46 K N 1.236 121.709 120.400 0.120 0.000 2.103 46 K HA -0.252 4.069 4.320 0.002 0.000 0.207 46 K C 2.085 178.729 176.600 0.075 0.000 1.048 46 K CA 1.855 58.184 56.287 0.070 0.000 0.930 46 K CB -0.075 32.441 32.500 0.027 0.000 0.716 46 K HN 0.378 nan 8.250 nan 0.000 0.444 47 E N 0.522 120.763 120.200 0.069 0.000 2.047 47 E HA -0.160 4.191 4.350 0.002 0.000 0.191 47 E C 1.994 178.645 176.600 0.084 0.000 0.987 47 E CA 1.152 57.587 56.400 0.058 0.000 0.799 47 E CB -0.049 29.672 29.700 0.036 0.000 0.752 47 E HN 0.389 nan 8.360 nan 0.000 0.449 48 I N -0.345 120.306 120.570 0.137 0.000 2.493 48 I HA -0.106 4.066 4.170 0.002 0.000 0.254 48 I C 1.672 177.873 176.117 0.139 0.000 1.160 48 I CA 1.088 62.481 61.300 0.155 0.000 1.445 48 I CB -0.003 38.148 38.000 0.252 0.000 1.086 48 I HN 0.493 nan 8.210 nan 0.000 0.433 49 G N 0.471 109.363 108.800 0.153 0.000 2.184 49 G HA2 -0.267 3.694 3.960 0.002 0.000 0.206 49 G HA3 -0.267 3.694 3.960 0.002 0.000 0.206 49 G C 0.149 175.141 174.900 0.155 0.000 0.995 49 G CA -0.448 44.722 45.100 0.116 0.000 0.651 49 G HN 0.187 nan 8.290 nan 0.000 0.511 50 F N 2.331 122.275 119.950 -0.009 0.000 2.424 50 F HA 0.670 5.200 4.527 0.005 0.000 0.356 50 F C 0.429 176.181 175.800 -0.081 0.000 1.110 50 F CA -1.454 56.472 58.000 -0.122 0.000 1.161 50 F CB 1.170 39.978 39.000 -0.320 0.000 1.115 50 F HN 0.001 nan 8.300 nan 0.000 0.507 51 K N 9.079 129.304 120.400 -0.291 0.000 2.762 51 K HA 0.315 4.636 4.320 0.002 0.000 0.180 51 K C -2.645 173.679 176.600 -0.460 0.000 1.067 51 K CA -1.772 54.291 56.287 -0.373 0.000 0.973 51 K CB 0.423 32.842 32.500 -0.135 0.000 1.290 51 K HN 0.418 nan 8.250 nan 0.000 0.604 52 P HA -0.035 nan 4.420 nan 0.000 0.269 52 P C -0.982 176.172 177.300 -0.243 0.000 1.217 52 P CA -0.057 62.745 63.100 -0.497 0.000 0.783 52 P CB 0.526 31.862 31.700 -0.607 0.000 0.898 53 N N -1.023 117.590 118.700 -0.145 0.000 2.471 53 N HA 0.100 4.842 4.740 0.002 0.000 0.288 53 N C 1.429 176.881 175.510 -0.098 0.000 1.220 53 N CA -0.753 52.245 53.050 -0.087 0.000 0.893 53 N CB 0.101 38.544 38.487 -0.074 0.000 1.256 53 N HN 0.495 nan 8.380 nan 0.000 0.534 54 H N -1.609 117.420 119.070 -0.068 0.000 2.456 54 H HA -0.119 4.440 4.556 0.005 0.000 0.296 54 H C 1.098 176.399 175.328 -0.045 0.000 1.079 54 H CA 1.920 57.898 56.048 -0.116 0.000 1.322 54 H CB -0.366 29.395 29.762 -0.002 0.000 1.388 54 H HN 0.712 nan 8.280 nan 0.000 0.538 55 T N -0.769 113.434 114.554 -0.584 0.000 2.985 55 T HA -0.096 4.256 4.350 0.002 0.000 0.266 55 T C 1.896 176.558 174.700 -0.062 0.000 1.076 55 T CA 1.223 63.172 62.100 -0.251 0.000 1.135 55 T CB -0.064 68.618 68.868 -0.309 0.000 0.890 55 T HN 0.320 nan 8.240 nan 0.000 0.480 56 E N 0.514 120.657 120.200 -0.094 0.000 2.107 56 E HA 0.007 4.359 4.350 0.002 0.000 0.191 56 E C 2.104 178.693 176.600 -0.019 0.000 0.982 56 E CA 0.828 57.211 56.400 -0.028 0.000 0.809 56 E CB -0.540 29.148 29.700 -0.021 0.000 0.756 56 E HN 0.398 nan 8.360 nan 0.000 0.459 57 V N 0.264 120.121 119.914 -0.095 0.000 2.343 57 V HA -0.253 3.868 4.120 0.002 0.000 0.247 57 V C 1.808 177.842 176.094 -0.099 0.000 1.051 57 V CA 1.803 64.019 62.300 -0.139 0.000 1.036 57 V CB -0.656 31.012 31.823 -0.258 0.000 0.654 57 V HN 0.324 nan 8.190 nan 0.000 0.451 58 Y N 0.535 120.890 120.300 0.091 0.000 2.181 58 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 58 Y C 2.676 178.728 175.900 0.253 0.000 1.146 58 Y CA 1.197 59.422 58.100 0.208 0.000 1.164 58 Y CB -0.584 38.022 38.460 0.243 0.000 0.982 58 Y HN 0.122 nan 8.280 nan 0.000 0.515 59 R N -0.623 120.034 120.500 0.261 0.000 2.081 59 R HA -0.148 4.194 4.340 0.002 0.000 0.235 59 R C 2.424 178.810 176.300 0.142 0.000 1.131 59 R CA 1.537 57.744 56.100 0.179 0.000 0.960 59 R CB -0.477 29.880 30.300 0.094 0.000 0.856 59 R HN 0.226 nan 8.270 nan 0.000 0.436 60 S N 0.957 116.707 115.700 0.083 0.000 2.343 60 S HA -0.117 4.354 4.470 0.002 0.000 0.219 60 S C 1.848 176.427 174.600 -0.035 0.000 1.033 60 S CA 0.937 59.153 58.200 0.025 0.000 1.014 60 S CB -0.225 62.982 63.200 0.011 0.000 0.915 60 S HN 0.091 nan 8.310 nan 0.000 0.435 61 L N 1.758 122.924 121.223 -0.095 0.000 2.013 61 L HA -0.141 4.201 4.340 0.002 0.000 0.212 61 L C 2.232 178.993 176.870 -0.181 0.000 1.073 61 L CA 1.840 56.499 54.840 -0.301 0.000 0.753 61 L CB -1.528 40.237 42.059 -0.490 0.000 0.890 61 L HN 0.464 nan 8.230 nan 0.000 0.432 62 H N -1.201 117.898 119.070 0.048 0.000 2.428 62 H HA -0.104 4.453 4.556 0.001 0.000 0.296 62 H C 2.116 177.474 175.328 0.050 0.000 1.062 62 H CA 1.209 57.310 56.048 0.089 0.000 1.350 62 H CB 0.333 30.155 29.762 0.101 0.000 1.403 62 H HN 0.479 nan 8.280 nan 0.000 0.533 63 E N 0.809 121.081 120.200 0.120 0.000 2.072 63 E HA -0.096 4.256 4.350 0.002 0.000 0.191 63 E C 2.237 178.845 176.600 0.013 0.000 0.985 63 E CA 0.286 56.725 56.400 0.065 0.000 0.801 63 E CB 0.093 29.820 29.700 0.045 0.000 0.750 63 E HN 0.320 nan 8.360 nan 0.000 0.452 64 L N 0.511 121.710 121.223 -0.041 0.000 2.191 64 L HA -0.177 4.164 4.340 0.002 0.000 0.212 64 L C 2.312 179.182 176.870 0.000 0.000 1.103 64 L CA 0.581 55.377 54.840 -0.073 0.000 0.769 64 L CB -0.194 41.784 42.059 -0.135 0.000 0.908 64 L HN 0.248 nan 8.230 nan 0.000 0.438 65 L N -0.616 120.627 121.223 0.034 0.000 2.056 65 L HA -0.199 4.142 4.340 0.002 0.000 0.207 65 L C 2.201 179.111 176.870 0.068 0.000 1.078 65 L CA 1.081 55.963 54.840 0.071 0.000 0.749 65 L CB -0.524 41.591 42.059 0.094 0.000 0.901 65 L HN 0.295 nan 8.230 nan 0.000 0.433 66 D N -0.075 120.368 120.400 0.071 0.000 2.144 66 D HA -0.170 4.472 4.640 0.002 0.000 0.200 66 D C 1.591 177.923 176.300 0.053 0.000 0.978 66 D CA 1.092 55.131 54.000 0.065 0.000 0.833 66 D CB -0.275 40.566 40.800 0.070 0.000 0.961 66 D HN 0.298 nan 8.370 nan 0.000 0.470 67 D N -0.137 120.289 120.400 0.042 0.000 2.310 67 D HA 0.013 4.654 4.640 0.002 0.000 0.212 67 D C 1.570 177.901 176.300 0.051 0.000 0.965 67 D CA 1.116 55.141 54.000 0.042 0.000 0.879 67 D CB -0.017 40.794 40.800 0.019 0.000 0.921 67 D HN 0.325 nan 8.370 nan 0.000 0.510 68 G N 0.570 109.403 108.800 0.055 0.000 2.137 68 G HA2 -0.301 3.660 3.960 0.002 0.000 0.237 68 G HA3 -0.301 3.660 3.960 0.002 0.000 0.237 68 G C 0.982 175.935 174.900 0.089 0.000 1.002 68 G CA 0.339 45.479 45.100 0.066 0.000 0.702 68 G HN 0.412 nan 8.290 nan 0.000 0.515 69 I N -0.661 119.964 120.570 0.091 0.000 2.585 69 I HA 0.265 4.437 4.170 0.002 0.000 0.254 69 I C 1.490 177.730 176.117 0.206 0.000 1.129 69 I CA 0.738 62.131 61.300 0.156 0.000 1.455 69 I CB -0.017 38.051 38.000 0.113 0.000 1.111 69 I HN 0.132 nan 8.210 nan 0.000 0.433 70 L N 0.673 121.961 121.223 0.109 0.000 2.304 70 L HA 0.479 4.821 4.340 0.002 0.000 0.268 70 L C -0.612 176.314 176.870 0.094 0.000 1.010 70 L CA -0.781 54.108 54.840 0.082 0.000 0.813 70 L CB 1.823 43.925 42.059 0.072 0.000 1.315 70 L HN 0.015 nan 8.230 nan 0.000 0.445 71 K N 0.461 120.902 120.400 0.069 0.000 2.523 71 K HA 0.473 4.794 4.320 0.002 0.000 0.257 71 K C -1.511 175.025 176.600 -0.108 0.000 0.932 71 K CA -0.931 55.361 56.287 0.009 0.000 0.812 71 K CB 2.162 34.668 32.500 0.010 0.000 1.326 71 K HN 0.467 nan 8.250 nan 0.000 0.433 72 Q N 1.946 121.629 119.800 -0.196 0.000 2.299 72 Q HA 0.397 4.738 4.340 0.002 0.000 0.246 72 Q C -0.555 175.287 176.000 -0.262 0.000 0.935 72 Q CA -0.408 55.149 55.803 -0.410 0.000 0.887 72 Q CB 1.309 29.823 28.738 -0.374 0.000 1.223 72 Q HN 0.512 nan 8.270 nan 0.000 0.439 73 I N 2.858 123.250 120.570 -0.297 0.000 2.466 73 I HA 0.200 4.371 4.170 0.002 0.000 0.279 73 I C -0.548 175.478 176.117 -0.152 0.000 1.033 73 I CA -0.799 60.401 61.300 -0.166 0.000 1.123 73 I CB 1.064 38.993 38.000 -0.119 0.000 1.237 73 I HN 0.245 nan 8.210 nan 0.000 0.460 74 K N 5.780 126.110 120.400 -0.116 0.000 2.383 74 K HA 0.412 4.733 4.320 0.002 0.000 0.286 74 K C -0.522 176.036 176.600 -0.069 0.000 1.051 74 K CA -0.290 55.941 56.287 -0.092 0.000 0.974 74 K CB 1.740 34.197 32.500 -0.073 0.000 0.968 74 K HN 0.263 nan 8.250 nan 0.000 0.475 75 V N 3.244 123.119 119.914 -0.065 0.000 2.540 75 V HA 0.286 4.407 4.120 0.002 0.000 0.302 75 V C -0.037 176.023 176.094 -0.057 0.000 1.035 75 V CA -0.957 61.313 62.300 -0.049 0.000 0.873 75 V CB 1.902 33.706 31.823 -0.032 0.000 0.992 75 V HN 0.627 nan 8.190 nan 0.000 0.428 76 K N 4.108 124.481 120.400 -0.045 0.000 2.389 76 K HA 0.434 4.755 4.320 0.002 0.000 0.261 76 K C -0.429 176.149 176.600 -0.037 0.000 1.014 76 K CA -0.585 55.674 56.287 -0.047 0.000 0.920 76 K CB 0.707 33.184 32.500 -0.038 0.000 1.149 76 K HN 0.594 nan 8.250 nan 0.000 0.444 77 K N 4.217 124.591 120.400 -0.043 0.000 2.183 77 K HA 0.087 4.408 4.320 0.002 0.000 0.272 77 K C -0.309 176.278 176.600 -0.023 0.000 1.113 77 K CA -0.178 56.093 56.287 -0.026 0.000 0.949 77 K CB 0.732 33.219 32.500 -0.022 0.000 1.365 77 K HN 0.589 nan 8.250 nan 0.000 0.420 78 E N 0.776 120.966 120.200 -0.017 0.000 2.435 78 E HA 0.237 4.588 4.350 0.002 0.000 0.254 78 E C 0.874 177.468 176.600 -0.009 0.000 1.289 78 E CA -0.001 56.391 56.400 -0.014 0.000 0.983 78 E CB 0.376 30.068 29.700 -0.012 0.000 1.010 78 E HN 0.655 nan 8.360 nan 0.000 0.509 79 G N -0.242 108.553 108.800 -0.008 0.000 2.451 79 G HA2 -0.181 3.781 3.960 0.002 0.000 0.208 79 G HA3 -0.181 3.781 3.960 0.002 0.000 0.208 79 G C 0.651 175.549 174.900 -0.004 0.000 1.248 79 G CA 0.236 45.333 45.100 -0.005 0.000 0.989 79 G HN 0.662 nan 8.290 nan 0.000 0.559 80 A N -0.830 121.989 122.820 -0.001 0.000 2.139 80 A HA 0.216 4.538 4.320 0.002 0.000 0.221 80 A C 1.251 178.834 177.584 -0.001 0.000 1.159 80 A CA 2.694 54.731 52.037 -0.000 0.000 0.662 80 A CB -0.255 18.747 19.000 0.002 0.000 0.796 80 A HN 0.775 nan 8.150 nan 0.000 0.463 81 K N -0.330 120.069 120.400 -0.003 0.000 2.897 81 K HA 0.209 4.530 4.320 0.002 0.000 0.243 81 K C -1.145 175.447 176.600 -0.013 0.000 1.189 81 K CA -0.543 55.741 56.287 -0.005 0.000 1.032 81 K CB 0.735 33.236 32.500 0.001 0.000 1.302 81 K HN 0.253 nan 8.250 nan 0.000 0.568 82 L N 1.833 123.045 121.223 -0.018 0.000 2.554 82 L HA -0.050 4.291 4.340 0.002 0.000 0.293 82 L C -0.457 176.388 176.870 -0.042 0.000 1.252 82 L CA 1.402 56.226 54.840 -0.028 0.000 0.862 82 L CB 0.252 42.295 42.059 -0.027 0.000 1.113 82 L HN 0.500 nan 8.230 nan 0.000 0.510 83 Q N 2.987 122.752 119.800 -0.059 0.000 2.263 83 Q HA 0.261 4.602 4.340 0.002 0.000 0.262 83 Q C -1.359 174.573 176.000 -0.113 0.000 0.984 83 Q CA -0.565 55.178 55.803 -0.099 0.000 0.813 83 Q CB 1.764 30.422 28.738 -0.133 0.000 1.299 83 Q HN 0.574 nan 8.270 nan 0.000 0.428 84 E N 2.291 122.423 120.200 -0.113 0.000 1.986 84 E HA 0.336 4.687 4.350 0.002 0.000 0.264 84 E C -1.190 175.324 176.600 -0.143 0.000 1.023 84 E CA -0.131 56.208 56.400 -0.102 0.000 0.834 84 E CB 0.818 30.474 29.700 -0.073 0.000 1.111 84 E HN 0.256 nan 8.360 nan 0.000 0.417 85 V N 3.284 123.094 119.914 -0.174 0.000 2.994 85 V HA 0.531 4.652 4.120 0.002 0.000 0.318 85 V C -0.459 175.574 176.094 -0.101 0.000 1.085 85 V CA -0.911 61.251 62.300 -0.230 0.000 0.998 85 V CB 2.252 33.821 31.823 -0.423 0.000 1.063 85 V HN 0.308 nan 8.190 nan 0.000 0.447 86 V N 3.517 123.418 119.914 -0.021 0.000 2.531 86 V HA 0.499 4.620 4.120 0.002 0.000 0.301 86 V C -0.453 175.651 176.094 0.017 0.000 1.034 86 V CA -0.382 61.892 62.300 -0.043 0.000 0.865 86 V CB 1.594 33.380 31.823 -0.063 0.000 0.995 86 V HN 0.562 nan 8.190 nan 0.000 0.424 87 L N 4.201 125.365 121.223 -0.098 0.000 2.334 87 L HA 0.671 5.013 4.340 0.002 0.000 0.270 87 L C -1.230 175.497 176.870 -0.239 0.000 1.018 87 L CA -0.782 54.053 54.840 -0.007 0.000 0.811 87 L CB 2.032 44.105 42.059 0.024 0.000 1.271 87 L HN 0.509 nan 8.230 nan 0.000 0.443 88 Y N 0.172 120.446 120.300 -0.043 0.000 2.485 88 Y HA 0.497 5.047 4.550 0.001 0.000 0.345 88 Y C -0.134 175.668 175.900 -0.163 0.000 0.998 88 Y CA -0.687 57.350 58.100 -0.105 0.000 1.059 88 Y CB 2.065 40.443 38.460 -0.137 0.000 1.234 88 Y HN 0.469 nan 8.280 nan 0.000 0.461 89 Q N 0.500 120.268 119.800 -0.053 0.000 2.553 89 Q HA 0.579 4.920 4.340 0.002 0.000 0.293 89 Q C -1.869 174.025 176.000 -0.177 0.000 1.038 89 Q CA -1.030 54.687 55.803 -0.144 0.000 0.777 89 Q CB 1.913 30.627 28.738 -0.040 0.000 1.487 89 Q HN 0.449 nan 8.270 nan 0.000 0.426 90 F N 1.257 121.249 119.950 0.070 0.000 2.429 90 F HA 0.270 4.799 4.527 0.003 0.000 0.348 90 F C 1.381 177.225 175.800 0.073 0.000 1.109 90 F CA -0.081 57.976 58.000 0.094 0.000 1.232 90 F CB 1.186 40.262 39.000 0.127 0.000 1.157 90 F HN 0.724 nan 8.300 nan 0.000 0.564 91 K N 0.490 121.054 120.400 0.274 0.000 2.365 91 K HA 0.048 4.370 4.320 0.002 0.000 0.195 91 K C -0.442 176.261 176.600 0.172 0.000 1.079 91 K CA 0.420 56.808 56.287 0.168 0.000 0.979 91 K CB 0.503 33.073 32.500 0.117 0.000 0.929 91 K HN 0.590 nan 8.250 nan 0.000 0.523 92 D N -0.083 120.453 120.400 0.227 0.000 2.411 92 D HA -0.004 4.638 4.640 0.002 0.000 0.239 92 D C -0.418 175.992 176.300 0.184 0.000 1.307 92 D CA -0.465 53.635 54.000 0.168 0.000 0.930 92 D CB 0.162 41.029 40.800 0.112 0.000 1.395 92 D HN 0.032 nan 8.370 nan 0.000 0.536 93 Y N 2.620 122.905 120.300 -0.025 0.000 2.333 93 Y HA -0.095 4.456 4.550 0.002 0.000 0.290 93 Y C 1.678 177.473 175.900 -0.175 0.000 1.144 93 Y CA 1.520 59.461 58.100 -0.265 0.000 1.228 93 Y CB 0.455 38.697 38.460 -0.364 0.000 0.985 93 Y HN 0.337 nan 8.280 nan 0.000 0.542 94 E N -0.045 120.114 120.200 -0.068 0.000 2.047 94 E HA -0.166 4.185 4.350 0.002 0.000 0.191 94 E C 2.454 178.979 176.600 -0.125 0.000 0.987 94 E CA 1.173 57.499 56.400 -0.124 0.000 0.799 94 E CB -0.781 28.900 29.700 -0.032 0.000 0.752 94 E HN 0.478 nan 8.360 nan 0.000 0.449 95 A N 1.362 124.156 122.820 -0.042 0.000 2.019 95 A HA -0.078 4.243 4.320 0.002 0.000 0.219 95 A C 2.359 179.941 177.584 -0.003 0.000 1.164 95 A CA 1.899 53.936 52.037 0.001 0.000 0.644 95 A CB -0.436 18.592 19.000 0.047 0.000 0.805 95 A HN 0.254 nan 8.150 nan 0.000 0.449 96 A N -0.273 122.501 122.820 -0.076 0.000 1.897 96 A HA -0.092 4.230 4.320 0.002 0.000 0.215 96 A C 2.086 179.563 177.584 -0.178 0.000 1.181 96 A CA 1.760 53.751 52.037 -0.077 0.000 0.620 96 A CB -0.345 18.574 19.000 -0.135 0.000 0.821 96 A HN 0.499 nan 8.150 nan 0.000 0.443 97 K N -0.782 119.380 120.400 -0.397 0.000 2.057 97 K HA -0.097 4.224 4.320 0.002 0.000 0.207 97 K C 1.879 178.387 176.600 -0.153 0.000 1.049 97 K CA 1.368 57.447 56.287 -0.347 0.000 0.931 97 K CB -0.316 31.935 32.500 -0.415 0.000 0.714 97 K HN 0.400 nan 8.250 nan 0.000 0.440 98 L N 0.097 121.259 121.223 -0.101 0.000 2.083 98 L HA -0.177 4.164 4.340 0.002 0.000 0.209 98 L C 2.046 178.908 176.870 -0.014 0.000 1.083 98 L CA 1.655 56.466 54.840 -0.049 0.000 0.752 98 L CB -0.625 41.419 42.059 -0.024 0.000 0.899 98 L HN 0.199 nan 8.230 nan 0.000 0.433 99 Y N 0.304 120.564 120.300 -0.067 0.000 2.224 99 Y HA -0.237 4.314 4.550 0.002 0.000 0.289 99 Y C 2.487 178.359 175.900 -0.047 0.000 1.146 99 Y CA 2.028 60.106 58.100 -0.036 0.000 1.182 99 Y CB -0.089 38.366 38.460 -0.008 0.000 0.983 99 Y HN 0.184 nan 8.280 nan 0.000 0.524 100 K N 0.120 120.560 120.400 0.067 0.000 2.057 100 K HA -0.190 4.131 4.320 0.002 0.000 0.207 100 K C 2.094 178.635 176.600 -0.098 0.000 1.049 100 K CA 1.846 58.125 56.287 -0.013 0.000 0.931 100 K CB -0.089 32.390 32.500 -0.035 0.000 0.714 100 K HN 0.291 nan 8.250 nan 0.000 0.440 101 K N 0.698 121.038 120.400 -0.101 0.000 2.025 101 K HA -0.167 4.155 4.320 0.002 0.000 0.207 101 K C 2.248 178.774 176.600 -0.125 0.000 1.049 101 K CA 1.430 57.657 56.287 -0.101 0.000 0.933 101 K CB -0.057 32.392 32.500 -0.084 0.000 0.714 101 K HN 0.212 nan 8.250 nan 0.000 0.438 102 Q N 0.570 120.272 119.800 -0.164 0.000 2.061 102 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 102 Q C 2.070 177.942 176.000 -0.213 0.000 0.984 102 Q CA 1.071 56.761 55.803 -0.188 0.000 0.846 102 Q CB -0.096 28.497 28.738 -0.241 0.000 0.902 102 Q HN 0.198 nan 8.270 nan 0.000 0.421 103 L N 1.060 122.105 121.223 -0.296 0.000 2.191 103 L HA -0.159 4.182 4.340 0.002 0.000 0.212 103 L C 2.201 178.992 176.870 -0.132 0.000 1.103 103 L CA 1.599 56.298 54.840 -0.235 0.000 0.769 103 L CB -0.658 41.251 42.059 -0.250 0.000 0.908 103 L HN 0.266 nan 8.230 nan 0.000 0.438 104 K N -0.739 119.590 120.400 -0.118 0.000 2.148 104 K HA -0.111 4.210 4.320 0.002 0.000 0.204 104 K C 1.992 178.550 176.600 -0.070 0.000 1.050 104 K CA 0.838 57.074 56.287 -0.085 0.000 0.942 104 K CB 0.291 32.745 32.500 -0.077 0.000 0.724 104 K HN 0.114 nan 8.250 nan 0.000 0.446 105 V N 1.195 121.063 119.914 -0.077 0.000 2.379 105 V HA -0.174 3.948 4.120 0.002 0.000 0.245 105 V C 1.925 177.984 176.094 -0.057 0.000 1.044 105 V CA 1.669 63.932 62.300 -0.062 0.000 1.036 105 V CB -0.273 31.512 31.823 -0.063 0.000 0.664 105 V HN 0.356 nan 8.190 nan 0.000 0.453 106 E N -0.109 120.049 120.200 -0.069 0.000 2.110 106 E HA -0.169 4.183 4.350 0.002 0.000 0.193 106 E C 2.216 178.791 176.600 -0.042 0.000 0.988 106 E CA 1.108 57.474 56.400 -0.057 0.000 0.804 106 E CB -0.105 29.557 29.700 -0.063 0.000 0.745 106 E HN 0.501 nan 8.360 nan 0.000 0.458 107 L N 0.905 122.106 121.223 -0.037 0.000 2.093 107 L HA -0.177 4.164 4.340 0.002 0.000 0.208 107 L C 1.880 178.736 176.870 -0.022 0.000 1.085 107 L CA 0.732 55.562 54.840 -0.015 0.000 0.755 107 L CB -0.221 41.828 42.059 -0.017 0.000 0.904 107 L HN 0.089 nan 8.230 nan 0.000 0.435 108 D N -0.036 120.345 120.400 -0.031 0.000 2.117 108 D HA -0.127 4.515 4.640 0.002 0.000 0.198 108 D C 2.325 178.607 176.300 -0.031 0.000 0.982 108 D CA 0.937 54.920 54.000 -0.028 0.000 0.828 108 D CB -0.106 40.677 40.800 -0.029 0.000 0.967 108 D HN 0.228 nan 8.370 nan 0.000 0.464 109 R N 0.704 121.182 120.500 -0.037 0.000 2.083 109 R HA -0.073 4.268 4.340 0.002 0.000 0.237 109 R C 2.481 178.745 176.300 -0.060 0.000 1.137 109 R CA 1.122 57.197 56.100 -0.040 0.000 0.951 109 R CB -0.415 29.860 30.300 -0.041 0.000 0.851 109 R HN 0.051 nan 8.270 nan 0.000 0.434 110 S N 0.878 116.533 115.700 -0.075 0.000 2.359 110 S HA -0.193 4.278 4.470 0.002 0.000 0.224 110 S C 1.830 176.379 174.600 -0.086 0.000 1.035 110 S CA 1.405 59.537 58.200 -0.114 0.000 1.018 110 S CB -0.165 62.976 63.200 -0.097 0.000 0.876 110 S HN 0.325 nan 8.310 nan 0.000 0.448 111 K N 0.900 121.273 120.400 -0.046 0.000 2.063 111 K HA -0.173 4.148 4.320 0.002 0.000 0.208 111 K C 2.102 178.686 176.600 -0.026 0.000 1.048 111 K CA 1.426 57.697 56.287 -0.027 0.000 0.928 111 K CB -0.088 32.405 32.500 -0.011 0.000 0.713 111 K HN 0.025 nan 8.250 nan 0.000 0.442 112 K N 0.839 121.223 120.400 -0.026 0.000 2.002 112 K HA -0.065 4.257 4.320 0.002 0.000 0.209 112 K C 2.003 178.595 176.600 -0.014 0.000 1.048 112 K CA 1.290 57.568 56.287 -0.015 0.000 0.930 112 K CB -0.253 32.239 32.500 -0.014 0.000 0.714 112 K HN 0.111 nan 8.250 nan 0.000 0.438 113 L N 0.269 121.471 121.223 -0.035 0.000 2.043 113 L HA -0.233 4.109 4.340 0.002 0.000 0.212 113 L C 2.175 179.038 176.870 -0.011 0.000 1.075 113 L CA 1.337 56.160 54.840 -0.029 0.000 0.752 113 L CB -0.356 41.639 42.059 -0.106 0.000 0.891 113 L HN 0.237 nan 8.230 nan 0.000 0.432 114 I N -0.916 119.633 120.570 -0.036 0.000 2.353 114 I HA -0.218 3.954 4.170 0.002 0.000 0.248 114 I C 2.354 178.483 176.117 0.019 0.000 1.119 114 I CA 0.971 62.265 61.300 -0.009 0.000 1.417 114 I CB -0.222 37.757 38.000 -0.034 0.000 1.078 114 I HN 0.256 nan 8.210 nan 0.000 0.421 115 E N 1.053 121.259 120.200 0.011 0.000 2.051 115 E HA -0.280 4.072 4.350 0.002 0.000 0.192 115 E C 2.128 178.752 176.600 0.040 0.000 0.991 115 E CA 1.215 57.629 56.400 0.022 0.000 0.799 115 E CB -0.089 29.618 29.700 0.013 0.000 0.748 115 E HN 0.315 nan 8.360 nan 0.000 0.449 116 K N 0.811 121.233 120.400 0.037 0.000 2.044 116 K HA -0.217 4.104 4.320 0.002 0.000 0.210 116 K C 2.116 178.756 176.600 0.068 0.000 1.049 116 K CA 1.443 57.757 56.287 0.045 0.000 0.927 116 K CB -0.148 32.376 32.500 0.039 0.000 0.713 116 K HN 0.104 nan 8.250 nan 0.000 0.443 117 A N 1.007 123.877 122.820 0.084 0.000 1.902 117 A HA -0.112 4.209 4.320 0.002 0.000 0.217 117 A C 2.126 179.823 177.584 0.189 0.000 1.181 117 A CA 1.257 53.367 52.037 0.121 0.000 0.623 117 A CB -0.544 18.537 19.000 0.135 0.000 0.818 117 A HN 0.344 nan 8.150 nan 0.000 0.443 118 L N -0.658 120.667 121.223 0.170 0.000 2.093 118 L HA -0.146 4.195 4.340 0.002 0.000 0.208 118 L C 2.968 179.983 176.870 0.241 0.000 1.085 118 L CA 1.507 56.483 54.840 0.227 0.000 0.755 118 L CB -0.271 41.832 42.059 0.073 0.000 0.904 118 L HN 0.538 nan 8.230 nan 0.000 0.435 119 S N -0.481 115.300 115.700 0.135 0.000 2.368 119 S HA -0.177 4.294 4.470 0.002 0.000 0.224 119 S C 1.564 176.213 174.600 0.081 0.000 1.029 119 S CA 1.447 59.705 58.200 0.098 0.000 0.988 119 S CB -0.141 63.095 63.200 0.060 0.000 0.838 119 S HN 0.396 nan 8.310 nan 0.000 0.462 120 D N 0.920 121.360 120.400 0.066 0.000 2.317 120 D HA 0.075 4.716 4.640 0.002 0.000 0.211 120 D C 0.852 177.129 176.300 -0.039 0.000 0.966 120 D CA 0.692 54.704 54.000 0.019 0.000 0.876 120 D CB -0.313 40.496 40.800 0.016 0.000 0.927 120 D HN 0.553 nan 8.370 nan 0.000 0.519 121 N N -1.469 117.191 118.700 -0.067 0.000 2.166 121 N HA 0.156 4.898 4.740 0.002 0.000 0.213 121 N C -0.427 174.627 175.510 -0.760 0.000 1.222 121 N CA -0.032 52.788 53.050 -0.383 0.000 0.900 121 N CB 0.804 39.007 38.487 -0.474 0.000 1.055 121 N HN -0.034 nan 8.380 nan 0.000 0.515 122 F N 0.000 119.955 119.950 0.009 0.000 2.286 122 F HA 0.000 4.529 4.527 0.003 0.000 0.279 122 F CA 0.000 58.005 58.000 0.008 0.000 1.383 122 F CB 0.000 39.005 39.000 0.009 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574