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 3cf4_1_G DATA FIRST_RESID 2 DATA SEQUENCE VDTTKNTKLF TSYGVNTSKA VSPEMAAKII SKAKRPLLMV GTLALDPELL DATA SEQUENCE DRVVKISKAA NIPIAATGSS LAVLADKDVD AKYINAHMLG FYLTDPKWPG DATA SEQUENCE LDGNGNYDMI ITIGFKKFYI NQVLSAAKNF SNLKTIAIER GYIQNATMSF DATA SEQUENCE GNLSKADHYA ALDELINAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.043 176.094 -0.085 0.000 1.182 2 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 2 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 3 D N 2.960 123.315 120.400 -0.075 0.000 2.352 3 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 3 D C 0.931 177.166 176.300 -0.108 0.000 1.224 3 D CA 0.421 54.378 54.000 -0.071 0.000 0.879 3 D CB 1.770 42.542 40.800 -0.048 0.000 1.057 3 D HN 0.844 nan 8.370 nan 0.000 0.491 4 T N -0.297 114.172 114.554 -0.141 0.000 3.176 4 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 4 T C 1.196 175.865 174.700 -0.051 0.000 1.021 4 T CA -0.009 61.975 62.100 -0.194 0.000 0.905 4 T CB -0.051 68.491 68.868 -0.544 0.000 1.057 4 T HN 0.349 nan 8.240 nan 0.000 0.558 5 T N -1.372 113.163 114.554 -0.031 0.000 3.043 5 T HA 0.219 4.569 4.350 -0.000 0.000 0.272 5 T C 1.527 176.199 174.700 -0.048 0.000 0.990 5 T CA -0.342 61.752 62.100 -0.010 0.000 0.897 5 T CB 0.038 68.914 68.868 0.012 0.000 1.111 5 T HN 0.515 nan 8.240 nan 0.000 0.529 6 K N 1.180 121.549 120.400 -0.053 0.000 2.228 6 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 6 K C 0.814 177.366 176.600 -0.080 0.000 1.051 6 K CA 0.465 56.717 56.287 -0.059 0.000 0.960 6 K CB -0.078 32.395 32.500 -0.045 0.000 0.743 6 K HN 0.221 nan 8.250 nan 0.000 0.458 7 N N 1.644 120.290 118.700 -0.090 0.000 2.511 7 N HA 0.050 4.790 4.740 -0.000 0.000 0.249 7 N C -0.935 174.456 175.510 -0.198 0.000 0.971 7 N CA -0.153 52.834 53.050 -0.106 0.000 0.938 7 N CB 1.781 40.234 38.487 -0.057 0.000 1.131 7 N HN 0.269 nan 8.380 nan 0.000 0.505 8 T N -0.471 113.894 114.554 -0.314 0.000 3.331 8 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 8 T C 0.367 174.864 174.700 -0.339 0.000 1.010 8 T CA -0.494 61.179 62.100 -0.712 0.000 0.928 8 T CB 0.016 68.253 68.868 -1.052 0.000 1.154 8 T HN 0.229 nan 8.240 nan 0.000 0.516 9 K N 1.349 121.688 120.400 -0.101 0.000 2.414 9 K HA 0.505 4.824 4.320 -0.000 0.000 0.272 9 K C -0.516 176.163 176.600 0.133 0.000 0.993 9 K CA -0.003 56.296 56.287 0.019 0.000 0.964 9 K CB 0.573 33.094 32.500 0.036 0.000 0.925 9 K HN 0.334 nan 8.250 nan 0.000 0.487 10 L N 1.865 123.179 121.223 0.151 0.000 2.409 10 L HA 0.289 4.629 4.340 -0.000 0.000 0.262 10 L C 0.286 177.274 176.870 0.197 0.000 0.992 10 L CA -0.697 54.267 54.840 0.206 0.000 0.817 10 L CB 1.267 43.451 42.059 0.209 0.000 1.350 10 L HN 0.598 nan 8.230 nan 0.000 0.411 11 F N 0.871 120.865 119.950 0.074 0.000 2.179 11 F HA 0.071 4.598 4.527 0.000 0.000 0.292 11 F C 1.079 176.899 175.800 0.032 0.000 1.089 11 F CA 0.941 58.968 58.000 0.046 0.000 1.295 11 F CB 0.406 39.432 39.000 0.043 0.000 1.041 11 F HN 0.546 nan 8.300 nan 0.000 0.487 12 T N -2.097 112.441 114.554 -0.026 0.000 2.901 12 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 12 T C -0.659 174.034 174.700 -0.011 0.000 1.084 12 T CA -0.746 61.272 62.100 -0.138 0.000 1.008 12 T CB 1.543 70.323 68.868 -0.147 0.000 1.170 12 T HN 0.112 nan 8.240 nan 0.000 0.509 13 S N -0.914 114.761 115.700 -0.042 0.000 2.542 13 S HA 0.522 4.992 4.470 -0.000 0.000 0.293 13 S C -0.532 174.068 174.600 -0.000 0.000 1.089 13 S CA -0.707 57.520 58.200 0.044 0.000 0.961 13 S CB 0.952 64.179 63.200 0.045 0.000 1.062 13 S HN 0.685 nan 8.310 nan 0.000 0.483 14 Y N 2.809 123.103 120.300 -0.010 0.000 2.544 14 Y HA 0.379 4.929 4.550 -0.000 0.000 0.286 14 Y C 1.612 177.498 175.900 -0.023 0.000 1.141 14 Y CA 0.963 59.051 58.100 -0.020 0.000 1.299 14 Y CB 0.178 38.617 38.460 -0.035 0.000 1.030 14 Y HN 0.987 nan 8.280 nan 0.000 0.543 15 G N -1.062 107.810 108.800 0.119 0.000 2.320 15 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.274 15 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.274 15 G C 0.251 175.183 174.900 0.053 0.000 1.324 15 G CA -0.331 44.806 45.100 0.062 0.000 0.957 15 G HN 0.233 nan 8.290 nan 0.000 0.481 16 V N -1.760 118.174 119.914 0.033 0.000 2.759 16 V HA 0.160 4.280 4.120 -0.000 0.000 0.256 16 V C 0.716 176.826 176.094 0.027 0.000 1.080 16 V CA 1.555 63.871 62.300 0.027 0.000 1.101 16 V CB -0.624 31.208 31.823 0.016 0.000 0.698 16 V HN 0.473 nan 8.190 nan 0.000 0.477 17 N N 1.686 120.397 118.700 0.018 0.000 2.422 17 N HA 0.419 5.159 4.740 -0.000 0.000 0.264 17 N C -0.317 175.194 175.510 0.002 0.000 1.063 17 N CA 0.454 53.505 53.050 0.001 0.000 0.959 17 N CB 1.551 40.022 38.487 -0.026 0.000 1.087 17 N HN 0.529 nan 8.380 nan 0.000 0.483 18 T N -0.383 114.181 114.554 0.017 0.000 2.864 18 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 18 T C -0.273 174.442 174.700 0.025 0.000 1.166 18 T CA -0.643 61.473 62.100 0.026 0.000 1.007 18 T CB 0.806 69.754 68.868 0.132 0.000 1.219 18 T HN 0.457 nan 8.240 nan 0.000 0.506 19 S N 2.195 117.878 115.700 -0.027 0.000 2.579 19 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 19 S C -0.094 174.589 174.600 0.137 0.000 1.345 19 S CA -0.553 57.639 58.200 -0.014 0.000 1.031 19 S CB 0.458 63.569 63.200 -0.149 0.000 0.892 19 S HN 0.697 nan 8.310 nan 0.000 0.529 20 K N 1.350 121.807 120.400 0.094 0.000 2.258 20 K HA 0.541 4.861 4.320 -0.000 0.000 0.284 20 K C -0.150 176.548 176.600 0.163 0.000 1.051 20 K CA -0.192 56.164 56.287 0.115 0.000 0.923 20 K CB 0.556 33.094 32.500 0.064 0.000 1.046 20 K HN 0.811 nan 8.250 nan 0.000 0.474 21 A N 4.012 126.945 122.820 0.188 0.000 2.409 21 A HA 0.454 4.774 4.320 -0.000 0.000 0.262 21 A C -0.330 177.349 177.584 0.157 0.000 1.113 21 A CA -0.331 51.832 52.037 0.209 0.000 0.790 21 A CB -0.097 18.978 19.000 0.125 0.000 1.046 21 A HN 0.709 nan 8.150 nan 0.000 0.496 22 V N 1.116 121.154 119.914 0.207 0.000 2.919 22 V HA 0.869 4.989 4.120 -0.000 0.000 0.316 22 V C 0.301 176.551 176.094 0.260 0.000 1.077 22 V CA -0.181 62.232 62.300 0.189 0.000 0.977 22 V CB 1.288 33.204 31.823 0.155 0.000 1.039 22 V HN 1.207 nan 8.190 nan 0.000 0.441 23 S N 1.565 117.374 115.700 0.181 0.000 2.681 23 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 23 S C -1.877 172.874 174.600 0.252 0.000 1.209 23 S CA -1.040 57.245 58.200 0.142 0.000 0.988 23 S CB 1.011 64.254 63.200 0.071 0.000 1.006 23 S HN 0.642 nan 8.310 nan 0.000 0.558 24 P HA -0.018 nan 4.420 nan 0.000 0.217 24 P C 1.077 178.485 177.300 0.180 0.000 1.150 24 P CA 1.129 64.380 63.100 0.250 0.000 0.832 24 P CB 0.034 31.790 31.700 0.093 0.000 0.787 25 E N -1.469 118.798 120.200 0.112 0.000 2.158 25 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 25 E C 1.839 178.487 176.600 0.080 0.000 0.982 25 E CA 0.812 57.260 56.400 0.080 0.000 0.823 25 E CB -0.411 29.322 29.700 0.054 0.000 0.766 25 E HN 0.118 nan 8.360 nan 0.000 0.468 26 M N 1.136 120.792 119.600 0.093 0.000 2.132 26 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 26 M C 2.087 178.433 176.300 0.076 0.000 1.065 26 M CA 1.533 56.880 55.300 0.078 0.000 1.122 26 M CB -0.413 32.237 32.600 0.083 0.000 1.365 26 M HN 0.029 nan 8.290 nan 0.000 0.411 27 A N -0.173 122.712 122.820 0.109 0.000 1.933 27 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 27 A C 2.384 179.996 177.584 0.046 0.000 1.175 27 A CA 2.105 54.179 52.037 0.062 0.000 0.628 27 A CB -1.423 17.611 19.000 0.057 0.000 0.814 27 A HN 0.641 nan 8.150 nan 0.000 0.444 28 A N -0.204 122.658 122.820 0.070 0.000 1.877 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 28 A C 2.154 179.761 177.584 0.037 0.000 1.186 28 A CA 2.010 54.079 52.037 0.053 0.000 0.620 28 A CB -0.462 18.575 19.000 0.060 0.000 0.822 28 A HN 0.550 nan 8.150 nan 0.000 0.443 29 K N -0.388 120.035 120.400 0.038 0.000 2.097 29 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 29 K C 1.786 178.401 176.600 0.024 0.000 1.050 29 K CA 1.460 57.765 56.287 0.029 0.000 0.938 29 K CB -0.298 32.220 32.500 0.030 0.000 0.718 29 K HN 0.501 nan 8.250 nan 0.000 0.442 30 I N 0.906 121.490 120.570 0.023 0.000 2.252 30 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 30 I C 2.133 178.257 176.117 0.012 0.000 1.102 30 I CA 1.091 62.400 61.300 0.016 0.000 1.385 30 I CB -0.115 37.892 38.000 0.011 0.000 1.064 30 I HN 0.155 nan 8.210 nan 0.000 0.414 31 I N -0.174 120.403 120.570 0.012 0.000 2.353 31 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 31 I C 2.472 178.599 176.117 0.017 0.000 1.119 31 I CA 1.070 62.377 61.300 0.011 0.000 1.417 31 I CB -0.259 37.745 38.000 0.007 0.000 1.078 31 I HN 0.109 nan 8.210 nan 0.000 0.421 32 S N 0.641 116.352 115.700 0.018 0.000 2.402 32 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 32 S C 2.347 176.956 174.600 0.016 0.000 1.021 32 S CA 1.606 59.816 58.200 0.018 0.000 0.974 32 S CB -0.359 62.852 63.200 0.018 0.000 0.800 32 S HN 0.552 nan 8.310 nan 0.000 0.484 33 K N 1.300 121.709 120.400 0.015 0.000 2.296 33 K HA 0.498 4.818 4.320 -0.000 0.000 0.200 33 K C 0.897 177.505 176.600 0.014 0.000 1.048 33 K CA 0.864 57.159 56.287 0.013 0.000 0.966 33 K CB -0.862 31.646 32.500 0.013 0.000 0.754 33 K HN 0.510 nan 8.250 nan 0.000 0.466 34 A N 1.397 124.227 122.820 0.017 0.000 2.511 34 A HA 0.304 4.624 4.320 -0.000 0.000 0.242 34 A C 1.078 178.675 177.584 0.021 0.000 1.069 34 A CA 0.192 52.242 52.037 0.022 0.000 0.763 34 A CB 0.265 19.284 19.000 0.031 0.000 1.001 34 A HN 0.498 nan 8.150 nan 0.000 0.498 35 K N 0.747 121.157 120.400 0.016 0.000 2.137 35 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 35 K C 1.007 177.612 176.600 0.007 0.000 1.052 35 K CA 1.083 57.373 56.287 0.006 0.000 0.961 35 K CB 0.202 32.698 32.500 -0.006 0.000 0.741 35 K HN 0.655 nan 8.250 nan 0.000 0.452 36 R N 1.271 121.785 120.500 0.023 0.000 2.639 36 R HA 0.176 4.516 4.340 -0.000 0.000 0.273 36 R C -2.854 173.541 176.300 0.157 0.000 1.732 36 R CA -1.622 54.501 56.100 0.039 0.000 1.586 36 R CB 1.089 31.349 30.300 -0.066 0.000 1.263 36 R HN -0.056 nan 8.270 nan 0.000 0.615 37 P HA 0.188 nan 4.420 nan 0.000 0.279 37 P C -1.302 176.103 177.300 0.175 0.000 1.252 37 P CA -0.605 62.582 63.100 0.144 0.000 0.811 37 P CB 1.609 33.352 31.700 0.071 0.000 1.035 38 L N 2.099 123.349 121.223 0.045 0.000 2.436 38 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 38 L C -1.462 175.362 176.870 -0.078 0.000 0.974 38 L CA -0.986 53.782 54.840 -0.121 0.000 0.826 38 L CB 1.747 43.479 42.059 -0.544 0.000 1.291 38 L HN 0.111 nan 8.230 nan 0.000 0.406 39 L N 5.675 126.867 121.223 -0.052 0.000 2.259 39 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 39 L C -0.322 176.543 176.870 -0.010 0.000 1.051 39 L CA 0.083 54.912 54.840 -0.018 0.000 0.824 39 L CB 0.827 42.885 42.059 -0.002 0.000 1.206 39 L HN 0.820 nan 8.230 nan 0.000 0.429 40 M N 5.981 125.594 119.600 0.023 0.000 2.094 40 M HA 0.415 4.894 4.480 -0.000 0.000 0.348 40 M C -1.402 175.018 176.300 0.199 0.000 1.267 40 M CA -0.404 54.955 55.300 0.097 0.000 1.125 40 M CB 0.528 33.178 32.600 0.084 0.000 1.527 40 M HN 0.339 nan 8.290 nan 0.000 0.447 41 V N 5.281 125.236 119.914 0.067 0.000 2.427 41 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 41 V C 0.812 176.631 176.094 -0.459 0.000 1.034 41 V CA -0.593 61.637 62.300 -0.116 0.000 0.893 41 V CB 1.131 32.907 31.823 -0.078 0.000 0.982 41 V HN 0.978 nan 8.190 nan 0.000 0.452 42 G N 2.802 110.936 108.800 -1.109 0.000 2.568 42 G HA2 0.544 4.503 3.960 -0.000 0.000 0.293 42 G HA3 0.544 4.503 3.960 -0.000 0.000 0.293 42 G C 0.483 175.058 174.900 -0.543 0.000 1.347 42 G CA 0.339 44.580 45.100 -1.432 0.000 1.039 42 G HN 0.633 nan 8.290 nan 0.000 0.523 43 T N -0.646 113.698 114.554 -0.349 0.000 3.115 43 T HA 0.106 4.456 4.350 -0.000 0.000 0.256 43 T C 2.421 177.058 174.700 -0.106 0.000 0.970 43 T CA -0.232 61.770 62.100 -0.163 0.000 1.010 43 T CB -0.243 68.571 68.868 -0.089 0.000 1.151 43 T HN 0.151 nan 8.240 nan 0.000 0.479 44 L N 1.274 122.440 121.223 -0.095 0.000 2.187 44 L HA 0.016 4.356 4.340 -0.000 0.000 0.213 44 L C 2.343 179.201 176.870 -0.021 0.000 1.100 44 L CA 1.344 56.157 54.840 -0.045 0.000 0.765 44 L CB -0.336 41.700 42.059 -0.040 0.000 0.904 44 L HN 0.328 nan 8.230 nan 0.000 0.437 45 A N -1.137 121.666 122.820 -0.029 0.000 2.470 45 A HA 0.254 4.574 4.320 -0.000 0.000 0.251 45 A C 0.295 177.896 177.584 0.028 0.000 1.245 45 A CA -0.355 51.690 52.037 0.013 0.000 0.932 45 A CB 0.184 19.203 19.000 0.032 0.000 1.037 45 A HN 0.150 nan 8.150 nan 0.000 0.522 46 L N 2.440 123.656 121.223 -0.011 0.000 2.278 46 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 46 L C -0.471 176.416 176.870 0.028 0.000 1.072 46 L CA -0.319 54.523 54.840 0.003 0.000 0.819 46 L CB 0.425 42.452 42.059 -0.053 0.000 1.176 46 L HN 0.447 nan 8.230 nan 0.000 0.435 47 D N 4.180 124.622 120.400 0.069 0.000 2.442 47 D HA 0.522 5.162 4.640 -0.000 0.000 0.254 47 D C -2.254 174.066 176.300 0.034 0.000 1.069 47 D CA -1.991 52.049 54.000 0.066 0.000 1.017 47 D CB 0.445 41.317 40.800 0.119 0.000 1.172 47 D HN 0.191 nan 8.370 nan 0.000 0.561 48 P HA -0.148 nan 4.420 nan 0.000 0.216 48 P C 1.020 178.279 177.300 -0.067 0.000 1.150 48 P CA 1.246 64.331 63.100 -0.025 0.000 0.837 48 P CB 0.172 31.856 31.700 -0.026 0.000 0.786 49 E N -0.582 119.549 120.200 -0.116 0.000 2.072 49 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 49 E C 2.119 178.604 176.600 -0.192 0.000 0.985 49 E CA 0.971 57.188 56.400 -0.305 0.000 0.801 49 E CB -0.799 28.414 29.700 -0.812 0.000 0.750 49 E HN 0.324 nan 8.360 nan 0.000 0.452 50 L N 0.450 121.669 121.223 -0.006 0.000 2.093 50 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 50 L C 2.582 179.452 176.870 0.000 0.000 1.085 50 L CA 0.400 55.271 54.840 0.051 0.000 0.755 50 L CB -0.379 41.762 42.059 0.136 0.000 0.904 50 L HN 0.149 nan 8.230 nan 0.000 0.435 51 L N 0.220 121.436 121.223 -0.011 0.000 2.012 51 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 51 L C 2.059 178.912 176.870 -0.029 0.000 1.073 51 L CA 1.947 56.775 54.840 -0.019 0.000 0.748 51 L CB -0.700 41.346 42.059 -0.021 0.000 0.891 51 L HN 0.207 nan 8.230 nan 0.000 0.431 52 D N -0.517 119.854 120.400 -0.048 0.000 2.144 52 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 52 D C 2.331 178.606 176.300 -0.041 0.000 0.984 52 D CA 1.287 55.257 54.000 -0.051 0.000 0.834 52 D CB -0.085 40.669 40.800 -0.077 0.000 0.955 52 D HN 0.409 nan 8.370 nan 0.000 0.465 53 R N 0.166 120.639 120.500 -0.045 0.000 2.115 53 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 53 R C 2.378 178.674 176.300 -0.008 0.000 1.100 53 R CA 0.261 56.345 56.100 -0.026 0.000 0.980 53 R CB -0.139 30.145 30.300 -0.026 0.000 0.875 53 R HN 0.047 nan 8.270 nan 0.000 0.445 54 V N 0.455 120.365 119.914 -0.007 0.000 2.343 54 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 54 V C 2.232 178.325 176.094 -0.001 0.000 1.051 54 V CA 1.524 63.824 62.300 -0.000 0.000 1.036 54 V CB -0.172 31.648 31.823 -0.004 0.000 0.654 54 V HN 0.121 nan 8.190 nan 0.000 0.451 55 V N -0.218 119.692 119.914 -0.006 0.000 2.295 55 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 55 V C 2.395 178.488 176.094 -0.002 0.000 1.049 55 V CA 2.046 64.344 62.300 -0.004 0.000 1.024 55 V CB -0.672 31.146 31.823 -0.009 0.000 0.648 55 V HN 0.543 nan 8.190 nan 0.000 0.447 56 K N -0.308 120.089 120.400 -0.005 0.000 2.147 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 56 K C 2.015 178.618 176.600 0.006 0.000 1.049 56 K CA 1.405 57.691 56.287 -0.001 0.000 0.936 56 K CB -0.257 32.241 32.500 -0.004 0.000 0.722 56 K HN 0.403 nan 8.250 nan 0.000 0.446 57 I N 0.418 120.993 120.570 0.008 0.000 2.252 57 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 57 I C 2.623 178.747 176.117 0.012 0.000 1.102 57 I CA 0.882 62.189 61.300 0.013 0.000 1.385 57 I CB -0.266 37.742 38.000 0.014 0.000 1.064 57 I HN 0.130 nan 8.210 nan 0.000 0.414 58 S N 0.816 116.522 115.700 0.010 0.000 2.359 58 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 58 S C 2.045 176.652 174.600 0.013 0.000 1.035 58 S CA 1.685 59.892 58.200 0.012 0.000 1.018 58 S CB -0.087 63.119 63.200 0.011 0.000 0.876 58 S HN 0.323 nan 8.310 nan 0.000 0.448 59 K N 0.726 121.132 120.400 0.010 0.000 2.031 59 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 59 K C 2.455 179.061 176.600 0.010 0.000 1.049 59 K CA 1.111 57.404 56.287 0.009 0.000 0.939 59 K CB -0.408 32.095 32.500 0.006 0.000 0.717 59 K HN 0.401 nan 8.250 nan 0.000 0.438 60 A N 1.073 123.900 122.820 0.010 0.000 1.972 60 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 60 A C 2.100 179.692 177.584 0.013 0.000 1.169 60 A CA 1.923 53.967 52.037 0.012 0.000 0.635 60 A CB -0.371 18.637 19.000 0.013 0.000 0.810 60 A HN 0.339 nan 8.150 nan 0.000 0.446 61 A N -1.825 121.004 122.820 0.015 0.000 2.431 61 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 61 A C 0.764 178.358 177.584 0.018 0.000 1.230 61 A CA 0.693 52.740 52.037 0.017 0.000 0.928 61 A CB -0.263 18.748 19.000 0.018 0.000 1.006 61 A HN 0.740 nan 8.150 nan 0.000 0.520 62 N N -0.404 118.306 118.700 0.017 0.000 2.738 62 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 62 N C -0.808 174.717 175.510 0.025 0.000 1.047 62 N CA 0.665 53.726 53.050 0.018 0.000 0.707 62 N CB -1.828 36.668 38.487 0.015 0.000 0.937 62 N HN 0.520 nan 8.380 nan 0.000 0.545 63 I N 0.938 121.524 120.570 0.026 0.000 2.336 63 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 63 I C -1.624 174.514 176.117 0.035 0.000 0.991 63 I CA -2.034 59.287 61.300 0.035 0.000 1.227 63 I CB 1.337 39.354 38.000 0.028 0.000 1.366 63 I HN 0.075 nan 8.210 nan 0.000 0.466 64 P HA 0.182 nan 4.420 nan 0.000 0.269 64 P C -0.719 176.594 177.300 0.022 0.000 1.215 64 P CA 0.131 63.260 63.100 0.049 0.000 0.780 64 P CB 1.196 32.950 31.700 0.091 0.000 0.898 65 I N 0.940 121.521 120.570 0.019 0.000 2.433 65 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 65 I C 0.281 176.403 176.117 0.007 0.000 1.001 65 I CA -1.031 60.273 61.300 0.007 0.000 1.119 65 I CB 1.929 39.937 38.000 0.014 0.000 1.289 65 I HN 0.295 nan 8.210 nan 0.000 0.438 66 A N 5.528 128.343 122.820 -0.009 0.000 2.341 66 A HA 0.711 5.031 4.320 -0.000 0.000 0.326 66 A C 0.220 177.815 177.584 0.019 0.000 1.402 66 A CA -0.490 51.547 52.037 -0.000 0.000 0.957 66 A CB 0.267 19.253 19.000 -0.025 0.000 1.151 66 A HN 0.776 nan 8.150 nan 0.000 0.533 67 A N 3.658 126.501 122.820 0.039 0.000 2.539 67 A HA 0.525 4.845 4.320 -0.000 0.000 0.306 67 A C 0.977 178.620 177.584 0.098 0.000 1.392 67 A CA 0.337 52.411 52.037 0.062 0.000 1.060 67 A CB -0.832 18.225 19.000 0.095 0.000 1.134 67 A HN 1.142 nan 8.150 nan 0.000 0.542 68 T N 0.191 114.786 114.554 0.069 0.000 2.824 68 T HA 0.673 5.023 4.350 -0.000 0.000 0.277 68 T C 1.132 175.929 174.700 0.162 0.000 0.975 68 T CA 0.380 62.552 62.100 0.119 0.000 0.966 68 T CB 0.988 69.968 68.868 0.187 0.000 1.054 68 T HN 2.274 nan 8.240 nan 0.000 0.533 69 G N 1.291 110.234 108.800 0.239 0.000 2.611 69 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.301 69 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.301 69 G C 0.672 175.667 174.900 0.157 0.000 1.233 69 G CA 1.114 46.318 45.100 0.172 0.000 0.993 69 G HN 2.105 nan 8.290 nan 0.000 0.553 70 S N -0.450 115.282 115.700 0.053 0.000 2.651 70 S HA 0.501 4.971 4.470 -0.000 0.000 0.246 70 S C 1.727 176.331 174.600 0.008 0.000 1.039 70 S CA 0.948 59.156 58.200 0.014 0.000 1.013 70 S CB 0.612 63.801 63.200 -0.019 0.000 0.861 70 S HN 1.885 nan 8.310 nan 0.000 0.485 71 S N 1.557 117.268 115.700 0.018 0.000 2.399 71 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 71 S C 1.611 176.220 174.600 0.015 0.000 1.022 71 S CA 0.621 58.817 58.200 -0.007 0.000 0.983 71 S CB -0.665 62.511 63.200 -0.040 0.000 0.803 71 S HN 0.451 nan 8.310 nan 0.000 0.480 72 L N 2.014 123.268 121.223 0.051 0.000 2.353 72 L HA 0.157 4.497 4.340 -0.000 0.000 0.220 72 L C 2.503 179.383 176.870 0.017 0.000 1.133 72 L CA 1.023 55.893 54.840 0.051 0.000 0.798 72 L CB -1.217 40.898 42.059 0.094 0.000 0.922 72 L HN 0.383 nan 8.230 nan 0.000 0.445 73 A N -0.879 121.942 122.820 0.001 0.000 1.908 73 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 73 A C 2.164 179.744 177.584 -0.007 0.000 1.181 73 A CA 2.381 54.412 52.037 -0.011 0.000 0.627 73 A CB -0.964 18.025 19.000 -0.019 0.000 0.818 73 A HN 0.465 nan 8.150 nan 0.000 0.445 74 V N -3.709 116.201 119.914 -0.006 0.000 3.307 74 V HA 0.201 4.321 4.120 -0.000 0.000 0.253 74 V C 1.994 178.086 176.094 -0.004 0.000 1.149 74 V CA 0.883 63.179 62.300 -0.007 0.000 1.112 74 V CB -0.454 31.362 31.823 -0.012 0.000 0.777 74 V HN 0.350 nan 8.190 nan 0.000 0.464 75 L N 0.788 122.012 121.223 0.002 0.000 2.341 75 L HA 0.217 4.557 4.340 -0.000 0.000 0.214 75 L C 2.898 179.774 176.870 0.010 0.000 1.115 75 L CA 1.037 55.880 54.840 0.006 0.000 0.820 75 L CB -0.547 41.520 42.059 0.012 0.000 0.944 75 L HN 0.394 nan 8.230 nan 0.000 0.452 76 A N -0.251 122.576 122.820 0.012 0.000 1.940 76 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 76 A C 1.500 179.088 177.584 0.008 0.000 1.176 76 A CA 1.722 53.767 52.037 0.013 0.000 0.631 76 A CB -0.323 18.684 19.000 0.011 0.000 0.814 76 A HN 0.313 nan 8.150 nan 0.000 0.446 77 D N -0.388 120.014 120.400 0.003 0.000 2.370 77 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 77 D C -0.166 176.134 176.300 -0.000 0.000 1.143 77 D CA 0.459 54.459 54.000 0.001 0.000 0.834 77 D CB 0.214 41.013 40.800 -0.002 0.000 0.944 77 D HN 0.230 nan 8.370 nan 0.000 0.504 78 K N 0.915 121.316 120.400 0.002 0.000 2.328 78 K HA 0.163 4.483 4.320 -0.000 0.000 0.246 78 K C -0.460 176.142 176.600 0.004 0.000 0.955 78 K CA -0.814 55.474 56.287 0.000 0.000 0.817 78 K CB 1.503 34.002 32.500 -0.001 0.000 1.208 78 K HN -0.171 nan 8.250 nan 0.000 0.432 79 D N 2.045 122.447 120.400 0.002 0.000 2.608 79 D HA 0.130 4.770 4.640 -0.000 0.000 0.224 79 D C -0.286 176.018 176.300 0.006 0.000 1.123 79 D CA -0.341 53.661 54.000 0.004 0.000 1.030 79 D CB -0.501 40.301 40.800 0.003 0.000 1.093 79 D HN 0.191 nan 8.370 nan 0.000 0.497 80 V N -2.001 117.918 119.914 0.010 0.000 3.159 80 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 80 V C -0.943 175.162 176.094 0.018 0.000 1.190 80 V CA -1.205 61.102 62.300 0.012 0.000 1.037 80 V CB 2.240 34.070 31.823 0.011 0.000 1.060 80 V HN 0.096 nan 8.190 nan 0.000 0.437 81 D N 1.989 122.401 120.400 0.021 0.000 2.479 81 D HA 0.676 5.316 4.640 -0.000 0.000 0.218 81 D C -0.061 176.258 176.300 0.031 0.000 1.131 81 D CA 0.416 54.432 54.000 0.026 0.000 0.916 81 D CB 0.610 41.426 40.800 0.027 0.000 1.022 81 D HN 1.159 nan 8.370 nan 0.000 0.515 82 A N 3.665 126.507 122.820 0.036 0.000 2.365 82 A HA 0.759 5.079 4.320 -0.000 0.000 0.318 82 A C -0.452 177.168 177.584 0.061 0.000 1.091 82 A CA -0.765 51.298 52.037 0.043 0.000 0.763 82 A CB 1.305 20.329 19.000 0.040 0.000 1.248 82 A HN 0.410 nan 8.150 nan 0.000 0.442 83 K N 0.854 121.297 120.400 0.072 0.000 2.468 83 K HA 0.315 4.634 4.320 -0.000 0.000 0.252 83 K C -1.707 174.963 176.600 0.117 0.000 0.932 83 K CA -0.631 55.715 56.287 0.098 0.000 0.794 83 K CB 2.402 34.954 32.500 0.086 0.000 1.241 83 K HN 0.703 nan 8.250 nan 0.000 0.428 84 Y N 3.623 123.959 120.300 0.060 0.000 2.425 84 Y HA 0.434 4.984 4.550 -0.000 0.000 0.331 84 Y C -0.546 175.406 175.900 0.086 0.000 1.157 84 Y CA -0.078 58.059 58.100 0.062 0.000 1.372 84 Y CB 0.443 38.933 38.460 0.051 0.000 1.253 84 Y HN 0.580 nan 8.280 nan 0.000 0.536 85 I N 6.893 126.829 120.570 -1.057 0.000 2.731 85 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 85 I C -1.379 174.282 176.117 -0.761 0.000 1.399 85 I CA -0.695 60.062 61.300 -0.904 0.000 1.048 85 I CB 1.249 39.092 38.000 -0.261 0.000 1.345 85 I HN 0.825 nan 8.210 nan 0.000 0.425 86 N N 5.299 123.664 118.700 -0.559 0.000 2.458 86 N HA 0.091 4.831 4.740 -0.000 0.000 0.258 86 N C 0.819 176.293 175.510 -0.061 0.000 1.219 86 N CA 0.897 53.877 53.050 -0.116 0.000 0.902 86 N CB 1.914 40.417 38.487 0.025 0.000 1.076 86 N HN 0.807 nan 8.380 nan 0.000 0.455 87 A N 3.840 126.711 122.820 0.086 0.000 1.902 87 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 87 A C 2.010 179.557 177.584 -0.062 0.000 1.181 87 A CA 1.549 53.611 52.037 0.041 0.000 0.623 87 A CB -0.894 18.211 19.000 0.175 0.000 0.818 87 A HN 0.973 nan 8.150 nan 0.000 0.443 88 H N -1.610 117.422 119.070 -0.062 0.000 2.353 88 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 88 H C 2.139 177.378 175.328 -0.149 0.000 1.090 88 H CA 1.717 57.705 56.048 -0.100 0.000 1.327 88 H CB -0.085 29.670 29.762 -0.012 0.000 1.383 88 H HN 0.506 nan 8.280 nan 0.000 0.508 89 M N -0.073 119.490 119.600 -0.062 0.000 2.086 89 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 89 M C 2.122 178.081 176.300 -0.567 0.000 1.067 89 M CA 1.376 56.453 55.300 -0.372 0.000 1.116 89 M CB -0.003 32.312 32.600 -0.475 0.000 1.348 89 M HN 0.374 nan 8.290 nan 0.000 0.407 90 L N 0.622 121.605 121.223 -0.399 0.000 2.012 90 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 90 L C 2.287 178.994 176.870 -0.271 0.000 1.073 90 L CA 2.428 57.044 54.840 -0.373 0.000 0.748 90 L CB -1.408 40.532 42.059 -0.198 0.000 0.891 90 L HN 0.397 nan 8.230 nan 0.000 0.431 91 G N -1.333 107.363 108.800 -0.174 0.000 2.450 91 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 91 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 91 G C 1.473 176.385 174.900 0.021 0.000 1.130 91 G CA 0.908 45.942 45.100 -0.111 0.000 0.760 91 G HN 0.471 nan 8.290 nan 0.000 0.557 92 F N 0.531 120.392 119.950 -0.148 0.000 2.094 92 F HA 0.154 4.681 4.527 -0.000 0.000 0.291 92 F C 2.487 178.277 175.800 -0.016 0.000 1.109 92 F CA 0.421 58.385 58.000 -0.060 0.000 1.221 92 F CB -0.797 38.159 39.000 -0.073 0.000 1.014 92 F HN 0.281 nan 8.300 nan 0.000 0.473 93 Y N 0.346 120.294 120.300 -0.588 0.000 2.165 93 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 93 Y C 2.498 178.041 175.900 -0.595 0.000 1.155 93 Y CA 0.816 58.326 58.100 -0.983 0.000 1.164 93 Y CB -0.523 36.881 38.460 -1.760 0.000 0.978 93 Y HN 0.067 nan 8.280 nan 0.000 0.513 94 L N 0.035 121.134 121.223 -0.206 0.000 2.261 94 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 94 L C 2.324 179.239 176.870 0.075 0.000 1.114 94 L CA 1.702 56.579 54.840 0.061 0.000 0.777 94 L CB -0.723 41.365 42.059 0.047 0.000 0.910 94 L HN 0.357 nan 8.230 nan 0.000 0.440 95 T N -5.141 109.423 114.554 0.017 0.000 3.107 95 T HA -0.017 4.333 4.350 -0.000 0.000 0.249 95 T C 0.533 175.245 174.700 0.019 0.000 1.096 95 T CA -0.266 61.870 62.100 0.059 0.000 1.012 95 T CB -0.143 68.807 68.868 0.137 0.000 0.977 95 T HN 0.031 nan 8.240 nan 0.000 0.527 96 D N 2.044 122.420 120.400 -0.040 0.000 2.412 96 D HA 0.342 4.982 4.640 -0.000 0.000 0.224 96 D C -1.851 174.478 176.300 0.049 0.000 1.093 96 D CA -2.696 51.273 54.000 -0.051 0.000 0.850 96 D CB 1.919 42.601 40.800 -0.197 0.000 1.046 96 D HN -0.043 nan 8.370 nan 0.000 0.507 97 P HA -0.167 nan 4.420 nan 0.000 0.217 97 P C 0.818 178.141 177.300 0.039 0.000 1.148 97 P CA 1.420 64.548 63.100 0.045 0.000 0.828 97 P CB 0.079 31.793 31.700 0.024 0.000 0.783 98 K N -2.415 118.000 120.400 0.026 0.000 2.444 98 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 98 K C 0.194 176.820 176.600 0.043 0.000 1.024 98 K CA -0.383 55.910 56.287 0.010 0.000 1.077 98 K CB -0.443 32.049 32.500 -0.013 0.000 0.833 98 K HN 0.047 nan 8.250 nan 0.000 0.517 99 W N 3.790 125.008 121.300 -0.137 0.000 2.308 99 W HA 0.148 4.808 4.660 0.000 0.000 0.324 99 W C -2.121 174.335 176.519 -0.106 0.000 1.387 99 W CA -2.186 55.062 57.345 -0.163 0.000 1.250 99 W CB 1.066 30.438 29.460 -0.146 0.000 1.257 99 W HN -0.002 nan 8.180 nan 0.000 0.554 100 P HA 0.061 nan 4.420 nan 0.000 0.230 100 P C 0.522 177.337 177.300 -0.808 0.000 1.158 100 P CA 1.725 64.538 63.100 -0.477 0.000 0.769 100 P CB -0.018 31.507 31.700 -0.292 0.000 0.807 101 G N -0.707 107.039 108.800 -1.756 0.000 2.782 101 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 101 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 101 G C 0.475 174.832 174.900 -0.904 0.000 1.372 101 G CA -0.358 43.666 45.100 -1.794 0.000 0.862 101 G HN 0.184 nan 8.290 nan 0.000 0.547 102 L N 0.249 121.268 121.223 -0.338 0.000 2.217 102 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 102 L C 2.299 179.146 176.870 -0.039 0.000 1.107 102 L CA 1.929 56.756 54.840 -0.022 0.000 0.783 102 L CB -0.329 41.800 42.059 0.116 0.000 0.919 102 L HN 0.754 nan 8.230 nan 0.000 0.442 103 D N -1.569 118.780 120.400 -0.085 0.000 2.398 103 D HA 0.118 4.758 4.640 -0.000 0.000 0.210 103 D C 1.416 177.646 176.300 -0.117 0.000 1.094 103 D CA 0.594 54.552 54.000 -0.070 0.000 0.839 103 D CB 0.503 41.274 40.800 -0.047 0.000 0.963 103 D HN 0.172 nan 8.370 nan 0.000 0.506 104 G N 0.914 109.599 108.800 -0.193 0.000 2.199 104 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 104 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 104 G C 0.714 175.487 174.900 -0.212 0.000 0.982 104 G CA 0.118 45.101 45.100 -0.194 0.000 0.632 104 G HN 0.358 nan 8.290 nan 0.000 0.529 105 N N 1.722 120.282 118.700 -0.234 0.000 2.322 105 N HA 0.432 5.172 4.740 -0.000 0.000 0.216 105 N C 1.219 176.552 175.510 -0.295 0.000 1.144 105 N CA 1.474 54.389 53.050 -0.225 0.000 0.830 105 N CB 0.355 38.732 38.487 -0.182 0.000 1.034 105 N HN 1.620 nan 8.380 nan 0.000 0.484 106 G N 0.517 109.093 108.800 -0.373 0.000 2.566 106 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.599 106 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.599 106 G C -0.574 173.991 174.900 -0.558 0.000 1.292 106 G CA -0.803 44.068 45.100 -0.382 0.000 0.922 106 G HN 0.232 nan 8.290 nan 0.000 0.514 107 N N -1.195 117.296 118.700 -0.349 0.000 2.322 107 N HA 0.616 5.356 4.740 -0.000 0.000 0.270 107 N C -0.517 174.704 175.510 -0.481 0.000 1.286 107 N CA 0.137 53.053 53.050 -0.223 0.000 0.948 107 N CB 0.267 38.818 38.487 0.106 0.000 1.164 107 N HN 0.438 nan 8.380 nan 0.000 0.551 108 Y N -1.066 119.264 120.300 0.049 0.000 2.587 108 Y HA 0.217 4.767 4.550 -0.000 0.000 0.337 108 Y C 0.700 176.618 175.900 0.029 0.000 1.065 108 Y CA -0.813 57.305 58.100 0.030 0.000 1.126 108 Y CB 1.078 39.570 38.460 0.052 0.000 1.279 108 Y HN 0.470 nan 8.280 nan 0.000 0.489 109 D N -0.338 120.153 120.400 0.152 0.000 2.433 109 D HA 0.233 4.873 4.640 -0.000 0.000 0.211 109 D C -0.318 176.028 176.300 0.077 0.000 1.114 109 D CA 0.195 54.247 54.000 0.087 0.000 0.837 109 D CB 0.599 41.424 40.800 0.042 0.000 0.984 109 D HN 0.378 nan 8.370 nan 0.000 0.505 110 M N 1.218 120.878 119.600 0.100 0.000 2.298 110 M HA 0.318 4.798 4.480 -0.000 0.000 0.255 110 M C -2.527 173.799 176.300 0.042 0.000 1.021 110 M CA -0.628 54.704 55.300 0.053 0.000 0.968 110 M CB 1.735 34.358 32.600 0.037 0.000 2.037 110 M HN -0.182 nan 8.290 nan 0.000 0.478 111 I N 6.150 126.722 120.570 0.004 0.000 2.354 111 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 111 I C -0.499 175.590 176.117 -0.046 0.000 0.989 111 I CA -0.522 60.759 61.300 -0.032 0.000 1.188 111 I CB 1.136 39.104 38.000 -0.052 0.000 1.342 111 I HN 0.715 nan 8.210 nan 0.000 0.457 112 I N 5.705 126.251 120.570 -0.039 0.000 2.355 112 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 112 I C 0.387 176.498 176.117 -0.009 0.000 0.999 112 I CA -0.366 60.910 61.300 -0.040 0.000 1.163 112 I CB 1.680 39.662 38.000 -0.030 0.000 1.316 112 I HN 0.586 nan 8.210 nan 0.000 0.454 113 T N 5.022 119.568 114.554 -0.014 0.000 2.829 113 T HA 0.824 5.174 4.350 -0.000 0.000 0.282 113 T C -0.508 174.276 174.700 0.140 0.000 0.990 113 T CA -0.686 61.466 62.100 0.086 0.000 1.028 113 T CB 2.014 70.860 68.868 -0.036 0.000 0.951 113 T HN 0.555 nan 8.240 nan 0.000 0.460 114 I N 0.915 121.641 120.570 0.260 0.000 2.785 114 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 114 I C 0.498 176.649 176.117 0.057 0.000 1.446 114 I CA 0.054 61.458 61.300 0.173 0.000 1.028 114 I CB 1.385 39.445 38.000 0.100 0.000 1.349 114 I HN 1.051 nan 8.210 nan 0.000 0.438 115 G N 4.301 113.134 108.800 0.055 0.000 2.157 115 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 115 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 115 G C -0.422 174.357 174.900 -0.202 0.000 0.982 115 G CA 0.090 45.134 45.100 -0.093 0.000 0.650 115 G HN 0.449 nan 8.290 nan 0.000 0.527 116 F N 0.598 120.546 119.950 -0.003 0.000 2.440 116 F HA 0.682 5.209 4.527 0.000 0.000 0.328 116 F C 0.916 176.669 175.800 -0.080 0.000 1.070 116 F CA -1.060 56.921 58.000 -0.032 0.000 1.011 116 F CB 0.968 39.941 39.000 -0.045 0.000 1.226 116 F HN -0.277 nan 8.300 nan 0.000 0.491 117 K N 1.464 121.898 120.400 0.057 0.000 2.295 117 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 117 K C 0.823 177.332 176.600 -0.152 0.000 1.011 117 K CA -0.074 56.136 56.287 -0.128 0.000 0.953 117 K CB 0.931 33.164 32.500 -0.445 0.000 0.956 117 K HN 0.633 nan 8.250 nan 0.000 0.477 118 K N 1.374 121.740 120.400 -0.056 0.000 2.097 118 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 118 K C 1.965 178.567 176.600 0.005 0.000 1.049 118 K CA 1.671 57.952 56.287 -0.010 0.000 0.933 118 K CB -0.328 32.213 32.500 0.069 0.000 0.717 118 K HN 0.563 nan 8.250 nan 0.000 0.442 119 F N -0.345 119.679 119.950 0.124 0.000 2.171 119 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 119 F C 2.232 178.131 175.800 0.164 0.000 1.090 119 F CA 0.667 58.753 58.000 0.144 0.000 1.293 119 F CB -0.958 38.120 39.000 0.130 0.000 1.013 119 F HN -0.074 nan 8.300 nan 0.000 0.486 120 Y N 0.883 120.804 120.300 -0.633 0.000 2.184 120 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 120 Y C 2.346 178.079 175.900 -0.277 0.000 1.129 120 Y CA 1.201 59.099 58.100 -0.336 0.000 1.144 120 Y CB -0.754 37.433 38.460 -0.455 0.000 0.995 120 Y HN 0.153 nan 8.280 nan 0.000 0.513 121 I N 0.728 121.064 120.570 -0.390 0.000 2.315 121 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 121 I C 1.945 177.797 176.117 -0.441 0.000 1.117 121 I CA 1.392 62.312 61.300 -0.633 0.000 1.404 121 I CB -0.686 36.907 38.000 -0.677 0.000 1.071 121 I HN 0.204 nan 8.210 nan 0.000 0.419 122 N N 0.238 118.780 118.700 -0.264 0.000 2.166 122 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 122 N C 1.792 177.147 175.510 -0.259 0.000 1.019 122 N CA 1.023 53.915 53.050 -0.263 0.000 0.856 122 N CB -0.170 38.271 38.487 -0.077 0.000 0.993 122 N HN 0.431 nan 8.380 nan 0.000 0.426 123 Q N 0.547 120.274 119.800 -0.121 0.000 2.020 123 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 123 Q C 2.310 178.149 176.000 -0.268 0.000 0.974 123 Q CA 0.616 56.366 55.803 -0.088 0.000 0.829 123 Q CB -0.674 28.069 28.738 0.009 0.000 0.894 123 Q HN 0.153 nan 8.270 nan 0.000 0.433 124 V N 1.368 121.000 119.914 -0.470 0.000 2.332 124 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 124 V C 2.355 178.238 176.094 -0.352 0.000 1.055 124 V CA 1.365 63.355 62.300 -0.517 0.000 1.038 124 V CB -0.533 30.866 31.823 -0.706 0.000 0.651 124 V HN 0.294 nan 8.190 nan 0.000 0.450 125 L N -0.431 120.571 121.223 -0.369 0.000 2.376 125 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 125 L C 2.564 179.269 176.870 -0.275 0.000 1.133 125 L CA 1.130 55.785 54.840 -0.309 0.000 0.816 125 L CB -0.499 41.356 42.059 -0.340 0.000 0.933 125 L HN 0.349 nan 8.230 nan 0.000 0.449 126 S N -0.077 115.458 115.700 -0.276 0.000 2.399 126 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 126 S C 2.100 176.571 174.600 -0.215 0.000 1.022 126 S CA 1.217 59.262 58.200 -0.259 0.000 0.983 126 S CB 0.079 63.186 63.200 -0.155 0.000 0.803 126 S HN 0.490 nan 8.310 nan 0.000 0.480 127 A N 1.428 124.194 122.820 -0.091 0.000 1.841 127 A HA 0.213 4.533 4.320 -0.000 0.000 0.214 127 A C 2.474 180.057 177.584 -0.001 0.000 1.195 127 A CA 1.758 53.847 52.037 0.086 0.000 0.611 127 A CB -1.514 17.602 19.000 0.195 0.000 0.835 127 A HN 0.690 nan 8.150 nan 0.000 0.443 128 A N -0.310 122.489 122.820 -0.035 0.000 1.940 128 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 128 A C 2.146 179.661 177.584 -0.115 0.000 1.176 128 A CA 2.131 54.145 52.037 -0.039 0.000 0.631 128 A CB -0.519 18.448 19.000 -0.057 0.000 0.814 128 A HN 0.576 nan 8.150 nan 0.000 0.446 129 K N -0.531 119.753 120.400 -0.193 0.000 2.063 129 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 129 K C 1.403 177.841 176.600 -0.270 0.000 1.048 129 K CA 1.759 57.913 56.287 -0.220 0.000 0.928 129 K CB -0.174 32.169 32.500 -0.261 0.000 0.713 129 K HN 0.515 nan 8.250 nan 0.000 0.442 130 N N -0.813 117.599 118.700 -0.479 0.000 2.388 130 N HA 0.013 4.753 4.740 -0.000 0.000 0.176 130 N C 0.400 175.544 175.510 -0.610 0.000 1.062 130 N CA 0.630 53.273 53.050 -0.677 0.000 0.895 130 N CB 0.432 38.239 38.487 -1.134 0.000 1.018 130 N HN 0.168 nan 8.380 nan 0.000 0.456 131 F N 0.437 120.387 119.950 -0.000 0.000 2.735 131 F HA 0.295 4.822 4.527 -0.000 0.000 0.304 131 F C 0.668 176.478 175.800 0.015 0.000 1.119 131 F CA -0.667 57.342 58.000 0.015 0.000 1.280 131 F CB 0.487 39.506 39.000 0.032 0.000 0.994 131 F HN -0.168 nan 8.300 nan 0.000 0.520 132 S N -1.023 114.736 115.700 0.098 0.000 2.643 132 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 132 S C -0.636 173.980 174.600 0.026 0.000 1.166 132 S CA -0.925 57.319 58.200 0.073 0.000 0.815 132 S CB 1.627 64.869 63.200 0.071 0.000 1.139 132 S HN 0.033 nan 8.310 nan 0.000 0.472 133 N N 0.457 119.174 118.700 0.027 0.000 2.275 133 N HA 0.225 4.965 4.740 -0.000 0.000 0.236 133 N C -0.530 174.986 175.510 0.011 0.000 1.154 133 N CA -0.201 52.856 53.050 0.011 0.000 0.866 133 N CB 0.390 38.886 38.487 0.015 0.000 1.093 133 N HN 0.602 nan 8.380 nan 0.000 0.515 134 L N 1.612 122.843 121.223 0.015 0.000 2.453 134 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 134 L C 0.094 176.961 176.870 -0.005 0.000 1.182 134 L CA 0.224 55.076 54.840 0.020 0.000 0.858 134 L CB 0.451 42.529 42.059 0.032 0.000 1.120 134 L HN -0.188 nan 8.230 nan 0.000 0.474 135 K N 3.401 123.801 120.400 0.001 0.000 2.172 135 K HA 0.500 4.820 4.320 -0.000 0.000 0.276 135 K C -0.318 176.266 176.600 -0.027 0.000 1.013 135 K CA -0.251 56.027 56.287 -0.016 0.000 0.913 135 K CB 1.279 33.775 32.500 -0.006 0.000 1.055 135 K HN 0.833 nan 8.250 nan 0.000 0.461 136 T N -0.637 113.885 114.554 -0.054 0.000 2.900 136 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 136 T C -0.336 174.312 174.700 -0.086 0.000 1.044 136 T CA -0.877 61.178 62.100 -0.075 0.000 0.995 136 T CB 1.238 70.039 68.868 -0.111 0.000 1.072 136 T HN 0.525 nan 8.240 nan 0.000 0.473 137 I N 2.096 122.610 120.570 -0.093 0.000 2.468 137 I HA 0.668 4.838 4.170 -0.000 0.000 0.285 137 I C -0.420 175.608 176.117 -0.148 0.000 1.039 137 I CA -0.984 60.247 61.300 -0.115 0.000 1.074 137 I CB 1.138 39.076 38.000 -0.103 0.000 1.228 137 I HN 1.063 nan 8.210 nan 0.000 0.436 138 A N 7.911 130.629 122.820 -0.169 0.000 2.328 138 A HA 0.609 4.929 4.320 -0.000 0.000 0.284 138 A C 0.051 177.471 177.584 -0.274 0.000 1.160 138 A CA -0.476 51.461 52.037 -0.166 0.000 0.818 138 A CB 0.185 19.096 19.000 -0.149 0.000 1.087 138 A HN 0.788 nan 8.150 nan 0.000 0.504 139 I N -0.250 120.174 120.570 -0.244 0.000 2.998 139 I HA 0.384 4.554 4.170 -0.000 0.000 0.338 139 I C -0.291 175.913 176.117 0.146 0.000 1.413 139 I CA -0.477 60.567 61.300 -0.426 0.000 0.880 139 I CB 0.172 37.868 38.000 -0.506 0.000 2.051 139 I HN 0.367 nan 8.210 nan 0.000 0.561 140 E N 2.387 122.658 120.200 0.119 0.000 2.561 140 E HA 0.294 4.644 4.350 -0.000 0.000 0.254 140 E C 0.656 177.039 176.600 -0.361 0.000 1.213 140 E CA -0.568 55.858 56.400 0.042 0.000 0.995 140 E CB 1.176 30.883 29.700 0.011 0.000 1.233 140 E HN 0.529 nan 8.360 nan 0.000 0.556 141 R N -0.567 119.464 120.500 -0.782 0.000 2.310 141 R HA 0.230 4.570 4.340 -0.000 0.000 0.202 141 R C 0.553 176.733 176.300 -0.200 0.000 0.933 141 R CA 0.230 55.895 56.100 -0.724 0.000 1.054 141 R CB 0.109 30.058 30.300 -0.584 0.000 0.985 141 R HN 0.258 nan 8.270 nan 0.000 0.489 142 G N 0.290 109.037 108.800 -0.088 0.000 2.482 142 G HA2 0.269 4.229 3.960 -0.000 0.000 0.317 142 G HA3 0.269 4.229 3.960 -0.000 0.000 0.317 142 G C -1.849 173.117 174.900 0.110 0.000 1.241 142 G CA -0.788 44.330 45.100 0.029 0.000 0.967 142 G HN 0.198 nan 8.290 nan 0.000 0.482 143 Y N 2.551 122.867 120.300 0.027 0.000 2.569 143 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 143 Y C 0.041 175.958 175.900 0.030 0.000 1.120 143 Y CA -0.926 57.199 58.100 0.041 0.000 1.416 143 Y CB 0.418 38.904 38.460 0.044 0.000 1.210 143 Y HN 0.162 nan 8.280 nan 0.000 0.528 144 I N 7.953 128.239 120.570 -0.474 0.000 2.330 144 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 144 I C 1.086 176.811 176.117 -0.654 0.000 1.025 144 I CA -0.215 60.828 61.300 -0.428 0.000 1.197 144 I CB 1.179 39.017 38.000 -0.270 0.000 1.358 144 I HN 0.813 nan 8.210 nan 0.000 0.467 145 Q N 5.567 125.056 119.800 -0.519 0.000 2.061 145 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 145 Q C 0.721 176.513 176.000 -0.346 0.000 0.984 145 Q CA 1.900 57.460 55.803 -0.405 0.000 0.846 145 Q CB 0.286 28.952 28.738 -0.121 0.000 0.902 145 Q HN 0.560 nan 8.270 nan 0.000 0.421 146 N N 0.177 118.639 118.700 -0.397 0.000 2.449 146 N HA 0.137 4.877 4.740 -0.000 0.000 0.191 146 N C -0.582 174.748 175.510 -0.301 0.000 1.161 146 N CA 0.650 53.464 53.050 -0.395 0.000 0.863 146 N CB 0.258 38.411 38.487 -0.556 0.000 0.980 146 N HN 0.293 nan 8.380 nan 0.000 0.458 147 A N -0.431 122.226 122.820 -0.272 0.000 2.257 147 A HA 0.408 4.728 4.320 -0.000 0.000 0.289 147 A C 1.359 178.848 177.584 -0.159 0.000 1.095 147 A CA -0.329 51.581 52.037 -0.211 0.000 0.836 147 A CB 0.352 19.230 19.000 -0.203 0.000 1.111 147 A HN 0.162 nan 8.150 nan 0.000 0.497 148 T N 0.757 115.241 114.554 -0.118 0.000 2.812 148 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 148 T C 0.806 175.473 174.700 -0.055 0.000 1.042 148 T CA 1.815 63.868 62.100 -0.078 0.000 1.140 148 T CB -0.398 68.436 68.868 -0.057 0.000 0.870 148 T HN 0.716 nan 8.240 nan 0.000 0.445 149 M N -0.806 118.758 119.600 -0.060 0.000 2.575 149 M HA 0.771 5.251 4.480 -0.000 0.000 0.284 149 M C -1.144 175.128 176.300 -0.048 0.000 1.253 149 M CA -0.968 54.319 55.300 -0.022 0.000 0.861 149 M CB 2.522 35.123 32.600 0.001 0.000 1.733 149 M HN -0.055 nan 8.290 nan 0.000 0.462 150 S N 0.181 115.897 115.700 0.027 0.000 2.587 150 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 150 S C -1.559 173.186 174.600 0.242 0.000 1.154 150 S CA -0.728 57.486 58.200 0.024 0.000 0.824 150 S CB 1.524 64.677 63.200 -0.078 0.000 1.118 150 S HN 0.713 nan 8.310 nan 0.000 0.462 151 F N 1.399 121.412 119.950 0.104 0.000 2.403 151 F HA 0.484 5.011 4.527 -0.000 0.000 0.320 151 F C 1.661 177.579 175.800 0.196 0.000 1.176 151 F CA -0.158 57.913 58.000 0.119 0.000 1.206 151 F CB 0.746 39.803 39.000 0.094 0.000 1.235 151 F HN 0.806 nan 8.300 nan 0.000 0.565 152 G N 0.676 109.668 108.800 0.321 0.000 2.532 152 G HA2 0.126 4.086 3.960 -0.000 0.000 0.291 152 G HA3 0.126 4.086 3.960 -0.000 0.000 0.291 152 G C -0.760 174.234 174.900 0.157 0.000 1.349 152 G CA -0.901 44.327 45.100 0.212 0.000 1.038 152 G HN 0.542 nan 8.290 nan 0.000 0.518 153 N N -0.241 118.514 118.700 0.091 0.000 2.492 153 N HA 0.263 5.003 4.740 -0.000 0.000 0.262 153 N C -0.523 174.982 175.510 -0.007 0.000 1.202 153 N CA 0.383 53.462 53.050 0.049 0.000 0.926 153 N CB 1.278 39.790 38.487 0.043 0.000 1.078 153 N HN 0.228 nan 8.380 nan 0.000 0.454 154 L N 0.374 121.573 121.223 -0.040 0.000 2.393 154 L HA 0.349 4.689 4.340 -0.000 0.000 0.260 154 L C 0.516 177.345 176.870 -0.067 0.000 1.002 154 L CA -0.961 53.843 54.840 -0.060 0.000 0.818 154 L CB 1.933 43.949 42.059 -0.071 0.000 1.369 154 L HN 0.493 nan 8.230 nan 0.000 0.412 155 S N 0.113 115.778 115.700 -0.058 0.000 2.600 155 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 155 S C 0.877 175.416 174.600 -0.100 0.000 1.325 155 S CA -0.337 57.825 58.200 -0.062 0.000 1.002 155 S CB 1.286 64.458 63.200 -0.047 0.000 0.921 155 S HN 0.769 nan 8.310 nan 0.000 0.554 156 K N 1.138 121.456 120.400 -0.138 0.000 2.009 156 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 156 K C 2.318 178.647 176.600 -0.452 0.000 1.049 156 K CA 1.502 57.607 56.287 -0.303 0.000 0.929 156 K CB -0.968 31.382 32.500 -0.251 0.000 0.714 156 K HN 0.790 nan 8.250 nan 0.000 0.440 157 A N 1.587 124.288 122.820 -0.199 0.000 1.883 157 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 157 A C 1.763 179.329 177.584 -0.030 0.000 1.186 157 A CA 2.211 54.216 52.037 -0.053 0.000 0.624 157 A CB -0.755 18.258 19.000 0.020 0.000 0.822 157 A HN 0.424 nan 8.150 nan 0.000 0.444 158 D N -1.632 118.742 120.400 -0.042 0.000 2.178 158 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 158 D C 1.712 178.010 176.300 -0.003 0.000 0.980 158 D CA 1.327 55.311 54.000 -0.027 0.000 0.842 158 D CB -0.533 40.239 40.800 -0.046 0.000 0.948 158 D HN 0.769 nan 8.370 nan 0.000 0.472 159 H N -0.694 118.284 119.070 -0.153 0.000 2.293 159 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 159 H C 1.953 177.301 175.328 0.033 0.000 1.082 159 H CA 1.256 57.243 56.048 -0.102 0.000 1.308 159 H CB -0.059 29.604 29.762 -0.165 0.000 1.375 159 H HN 0.284 nan 8.280 nan 0.000 0.495 160 Y N 0.111 120.399 120.300 -0.021 0.000 2.207 160 Y HA -0.267 4.283 4.550 -0.000 0.000 0.287 160 Y C 2.931 178.800 175.900 -0.050 0.000 1.156 160 Y CA 0.246 58.297 58.100 -0.081 0.000 1.182 160 Y CB -0.076 38.367 38.460 -0.029 0.000 0.979 160 Y HN 0.350 nan 8.280 nan 0.000 0.521 161 A N 0.241 123.138 122.820 0.129 0.000 1.873 161 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 161 A C 2.403 180.002 177.584 0.026 0.000 1.186 161 A CA 1.475 53.548 52.037 0.061 0.000 0.616 161 A CB -1.092 17.928 19.000 0.033 0.000 0.823 161 A HN 0.409 nan 8.150 nan 0.000 0.442 162 A N -0.131 122.682 122.820 -0.011 0.000 1.902 162 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 162 A C 2.149 179.777 177.584 0.073 0.000 1.181 162 A CA 1.524 53.521 52.037 -0.066 0.000 0.623 162 A CB -0.642 18.169 19.000 -0.315 0.000 0.818 162 A HN 0.470 nan 8.150 nan 0.000 0.443 163 L N -0.548 120.742 121.223 0.112 0.000 2.131 163 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 163 L C 1.854 178.775 176.870 0.085 0.000 1.092 163 L CA 1.263 56.185 54.840 0.137 0.000 0.759 163 L CB -0.623 41.463 42.059 0.045 0.000 0.903 163 L HN 0.328 nan 8.230 nan 0.000 0.435 164 D N -0.270 120.164 120.400 0.058 0.000 2.149 164 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 164 D C 2.008 178.334 176.300 0.042 0.000 0.972 164 D CA 0.949 54.973 54.000 0.039 0.000 0.835 164 D CB 0.092 40.909 40.800 0.029 0.000 0.966 164 D HN 0.387 nan 8.370 nan 0.000 0.476 165 E N 0.479 120.708 120.200 0.048 0.000 2.072 165 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 165 E C 2.258 178.897 176.600 0.065 0.000 0.985 165 E CA 0.278 56.705 56.400 0.045 0.000 0.801 165 E CB -0.054 29.665 29.700 0.031 0.000 0.750 165 E HN 0.185 nan 8.360 nan 0.000 0.452 166 L N 0.769 122.053 121.223 0.103 0.000 2.017 166 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 166 L C 2.392 179.307 176.870 0.075 0.000 1.073 166 L CA 1.240 56.152 54.840 0.120 0.000 0.745 166 L CB -0.189 41.983 42.059 0.188 0.000 0.894 166 L HN 0.246 nan 8.230 nan 0.000 0.432 167 I N 0.127 120.734 120.570 0.062 0.000 2.264 167 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 167 I C 1.779 177.915 176.117 0.032 0.000 1.111 167 I CA 1.531 62.855 61.300 0.040 0.000 1.382 167 I CB -0.452 37.565 38.000 0.029 0.000 1.060 167 I HN 0.366 nan 8.210 nan 0.000 0.418 168 N N 0.432 119.151 118.700 0.033 0.000 2.520 168 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 168 N C 1.360 176.887 175.510 0.027 0.000 1.068 168 N CA 0.959 54.024 53.050 0.025 0.000 0.911 168 N CB 0.066 38.567 38.487 0.023 0.000 0.961 168 N HN 0.331 nan 8.380 nan 0.000 0.446 169 A N -0.646 122.195 122.820 0.035 0.000 2.348 169 A HA 0.275 4.595 4.320 -0.000 0.000 0.224 169 A C 0.620 178.223 177.584 0.031 0.000 1.227 169 A CA -0.189 51.869 52.037 0.034 0.000 0.885 169 A CB 0.189 19.215 19.000 0.044 0.000 0.933 169 A HN 0.081 nan 8.150 nan 0.000 0.506 170 L N 0.000 121.241 121.223 0.030 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.855 54.840 0.025 0.000 0.813 170 L CB 0.000 42.074 42.059 0.025 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502