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 2jiz_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIG VSSDRGLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXIIGVGD KIRSILXXXX XXXXXXTFKE VGRRPPTFGD ASVIALELXX DATA SEQUENCE XXXXXXXXSI IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE LRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N 1.038 115.585 114.554 -0.011 0.000 2.929 2 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 2 T C 1.274 175.962 174.700 -0.019 0.000 1.014 2 T CA -0.321 61.765 62.100 -0.023 0.000 1.051 2 T CB 1.500 70.362 68.868 -0.010 0.000 1.028 2 T HN 0.284 nan 8.240 nan 0.000 0.485 3 L N 0.611 121.798 121.223 -0.060 0.000 2.079 3 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 3 L C 2.605 179.531 176.870 0.094 0.000 1.081 3 L CA 1.382 56.186 54.840 -0.059 0.000 0.752 3 L CB -0.421 41.547 42.059 -0.152 0.000 0.896 3 L HN 0.580 nan 8.230 nan 0.000 0.433 4 K N 0.262 120.697 120.400 0.058 0.000 2.057 4 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 4 K C 1.707 178.349 176.600 0.070 0.000 1.049 4 K CA 1.409 57.738 56.287 0.069 0.000 0.931 4 K CB -0.222 32.302 32.500 0.039 0.000 0.714 4 K HN 0.229 nan 8.250 nan 0.000 0.440 5 D N 0.284 120.717 120.400 0.054 0.000 2.103 5 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 5 D C 2.014 178.358 176.300 0.073 0.000 0.997 5 D CA 1.780 55.810 54.000 0.050 0.000 0.833 5 D CB -0.306 40.515 40.800 0.035 0.000 0.961 5 D HN 0.225 nan 8.370 nan 0.000 0.447 6 I N 1.207 121.841 120.570 0.108 0.000 2.151 6 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 6 I C 2.510 178.721 176.117 0.156 0.000 1.080 6 I CA 1.342 62.738 61.300 0.160 0.000 1.339 6 I CB -0.647 37.510 38.000 0.261 0.000 1.039 6 I HN -0.024 nan 8.210 nan 0.000 0.409 7 T N 0.094 114.766 114.554 0.198 0.000 2.699 7 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 7 T C 2.053 176.774 174.700 0.034 0.000 1.036 7 T CA 1.583 63.737 62.100 0.091 0.000 1.147 7 T CB -0.307 68.638 68.868 0.127 0.000 0.862 7 T HN 0.323 nan 8.240 nan 0.000 0.446 8 R N 0.358 120.886 120.500 0.046 0.000 2.093 8 R HA 0.103 4.443 4.340 -0.000 0.000 0.224 8 R C 2.711 179.022 176.300 0.018 0.000 1.101 8 R CA 0.648 56.763 56.100 0.025 0.000 0.979 8 R CB 0.008 30.324 30.300 0.026 0.000 0.877 8 R HN 0.290 nan 8.270 nan 0.000 0.441 9 R N 0.295 120.811 120.500 0.027 0.000 2.081 9 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 9 R C 2.352 178.659 176.300 0.011 0.000 1.131 9 R CA 1.277 57.389 56.100 0.021 0.000 0.960 9 R CB -0.360 29.958 30.300 0.030 0.000 0.856 9 R HN 0.245 nan 8.270 nan 0.000 0.436 10 L N 0.792 122.019 121.223 0.006 0.000 2.083 10 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 10 L C 2.505 179.358 176.870 -0.028 0.000 1.083 10 L CA 1.383 56.211 54.840 -0.020 0.000 0.752 10 L CB -0.258 41.767 42.059 -0.056 0.000 0.899 10 L HN 0.153 nan 8.230 nan 0.000 0.433 11 K N -0.373 120.013 120.400 -0.023 0.000 2.032 11 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 11 K C 2.373 178.965 176.600 -0.013 0.000 1.048 11 K CA 1.935 58.209 56.287 -0.022 0.000 0.927 11 K CB -0.162 32.329 32.500 -0.014 0.000 0.712 11 K HN 0.410 nan 8.250 nan 0.000 0.441 12 S N 0.857 116.553 115.700 -0.006 0.000 2.371 12 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 12 S C 2.049 176.647 174.600 -0.003 0.000 1.029 12 S CA 0.727 58.925 58.200 -0.003 0.000 0.978 12 S CB -0.492 62.709 63.200 0.001 0.000 0.833 12 S HN 0.214 nan 8.310 nan 0.000 0.466 13 I N 1.715 122.283 120.570 -0.003 0.000 2.493 13 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 13 I C 2.581 178.694 176.117 -0.007 0.000 1.160 13 I CA 1.124 62.422 61.300 -0.003 0.000 1.445 13 I CB -0.264 37.736 38.000 -0.001 0.000 1.086 13 I HN 0.284 nan 8.210 nan 0.000 0.433 14 K N 0.487 120.879 120.400 -0.013 0.000 2.148 14 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 14 K C 1.842 178.436 176.600 -0.011 0.000 1.050 14 K CA 0.923 57.201 56.287 -0.016 0.000 0.942 14 K CB -0.122 32.363 32.500 -0.025 0.000 0.724 14 K HN 0.313 nan 8.250 nan 0.000 0.446 15 N N 1.161 119.856 118.700 -0.009 0.000 2.135 15 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 15 N C 1.890 177.399 175.510 -0.002 0.000 1.027 15 N CA 1.015 54.061 53.050 -0.006 0.000 0.849 15 N CB -0.108 38.377 38.487 -0.004 0.000 1.002 15 N HN 0.095 nan 8.380 nan 0.000 0.425 16 I N 1.550 122.119 120.570 -0.001 0.000 2.264 16 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 16 I C 2.682 178.800 176.117 0.002 0.000 1.111 16 I CA 1.068 62.368 61.300 0.001 0.000 1.382 16 I CB -0.173 37.828 38.000 0.002 0.000 1.060 16 I HN 0.190 nan 8.210 nan 0.000 0.418 17 Q N 1.440 121.239 119.800 -0.000 0.000 2.096 17 Q HA -0.246 4.093 4.340 -0.000 0.000 0.204 17 Q C 2.096 178.097 176.000 0.001 0.000 0.982 17 Q CA 1.855 57.657 55.803 -0.000 0.000 0.850 17 Q CB 0.013 28.750 28.738 -0.003 0.000 0.901 17 Q HN 0.510 nan 8.270 nan 0.000 0.422 18 K N -0.272 120.127 120.400 -0.001 0.000 2.103 18 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 18 K C 2.274 178.876 176.600 0.003 0.000 1.052 18 K CA 1.050 57.338 56.287 0.000 0.000 0.945 18 K CB -0.041 32.458 32.500 -0.002 0.000 0.722 18 K HN 0.178 nan 8.250 nan 0.000 0.443 19 I N 1.407 121.978 120.570 0.003 0.000 2.179 19 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 19 I C 2.610 178.731 176.117 0.007 0.000 1.088 19 I CA 1.688 62.991 61.300 0.005 0.000 1.357 19 I CB -0.724 37.279 38.000 0.004 0.000 1.051 19 I HN 0.317 nan 8.210 nan 0.000 0.409 20 T N -1.275 113.283 114.554 0.007 0.000 2.867 20 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 20 T C 1.849 176.554 174.700 0.009 0.000 1.057 20 T CA 1.272 63.377 62.100 0.008 0.000 1.136 20 T CB -0.288 68.585 68.868 0.008 0.000 0.874 20 T HN 0.272 nan 8.240 nan 0.000 0.466 21 K N 1.462 121.867 120.400 0.008 0.000 2.057 21 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 21 K C 2.663 179.269 176.600 0.011 0.000 1.050 21 K CA 1.471 57.763 56.287 0.009 0.000 0.935 21 K CB -0.235 32.269 32.500 0.007 0.000 0.715 21 K HN 0.564 nan 8.250 nan 0.000 0.439 22 S N 0.578 116.284 115.700 0.010 0.000 2.368 22 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 22 S C 2.074 176.682 174.600 0.013 0.000 1.029 22 S CA 1.161 59.367 58.200 0.011 0.000 0.988 22 S CB -0.370 62.835 63.200 0.008 0.000 0.838 22 S HN 0.254 nan 8.310 nan 0.000 0.462 23 M N 1.707 121.314 119.600 0.013 0.000 2.108 23 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 23 M C 2.579 178.890 176.300 0.018 0.000 1.066 23 M CA 1.778 57.087 55.300 0.015 0.000 1.107 23 M CB -0.491 32.118 32.600 0.014 0.000 1.356 23 M HN 0.372 nan 8.290 nan 0.000 0.406 24 K N 0.378 120.788 120.400 0.018 0.000 2.103 24 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 24 K C 1.864 178.482 176.600 0.031 0.000 1.048 24 K CA 1.375 57.675 56.287 0.021 0.000 0.930 24 K CB 0.079 32.590 32.500 0.018 0.000 0.716 24 K HN 0.273 nan 8.250 nan 0.000 0.444 25 M N 0.379 119.995 119.600 0.027 0.000 2.288 25 M HA -0.078 4.402 4.480 -0.000 0.000 0.266 25 M C 2.237 178.556 176.300 0.032 0.000 1.072 25 M CA 0.747 56.065 55.300 0.031 0.000 1.132 25 M CB -0.367 32.247 32.600 0.022 0.000 1.386 25 M HN -0.016 nan 8.290 nan 0.000 0.432 26 V N 0.746 120.676 119.914 0.026 0.000 2.307 26 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 26 V C 2.729 178.844 176.094 0.034 0.000 1.045 26 V CA 1.865 64.180 62.300 0.024 0.000 1.024 26 V CB -1.303 30.531 31.823 0.018 0.000 0.651 26 V HN 0.460 nan 8.190 nan 0.000 0.449 27 A N -0.011 122.833 122.820 0.039 0.000 1.933 27 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 27 A C 2.420 180.065 177.584 0.102 0.000 1.175 27 A CA 2.006 54.075 52.037 0.053 0.000 0.628 27 A CB -0.743 18.278 19.000 0.035 0.000 0.814 27 A HN 0.569 nan 8.150 nan 0.000 0.444 28 A N -0.090 122.792 122.820 0.104 0.000 1.902 28 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 28 A C 2.495 180.152 177.584 0.121 0.000 1.181 28 A CA 2.132 54.266 52.037 0.163 0.000 0.623 28 A CB -0.969 18.099 19.000 0.114 0.000 0.818 28 A HN 1.033 nan 8.150 nan 0.000 0.443 29 A N -0.261 122.594 122.820 0.059 0.000 1.873 29 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 29 A C 2.132 179.716 177.584 0.001 0.000 1.186 29 A CA 1.770 53.817 52.037 0.016 0.000 0.616 29 A CB -0.411 18.595 19.000 0.010 0.000 0.823 29 A HN 0.536 nan 8.150 nan 0.000 0.442 30 K N -1.566 118.849 120.400 0.026 0.000 2.025 30 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 30 K C 2.034 178.643 176.600 0.016 0.000 1.049 30 K CA 1.667 57.963 56.287 0.014 0.000 0.933 30 K CB -0.439 32.075 32.500 0.024 0.000 0.714 30 K HN 0.620 nan 8.250 nan 0.000 0.438 31 Y N 1.691 121.959 120.300 -0.054 0.000 2.165 31 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 31 Y C 2.109 177.953 175.900 -0.093 0.000 1.155 31 Y CA 1.180 59.232 58.100 -0.080 0.000 1.164 31 Y CB -0.644 37.790 38.460 -0.043 0.000 0.978 31 Y HN 0.034 nan 8.280 nan 0.000 0.513 32 A N 1.183 123.726 122.820 -0.461 0.000 1.883 32 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 32 A C 2.274 179.657 177.584 -0.335 0.000 1.186 32 A CA 1.867 53.602 52.037 -0.503 0.000 0.624 32 A CB -0.559 18.297 19.000 -0.239 0.000 0.822 32 A HN 0.433 nan 8.150 nan 0.000 0.444 33 R N -0.521 119.858 120.500 -0.201 0.000 2.189 33 R HA 0.061 4.401 4.340 -0.000 0.000 0.218 33 R C 2.222 178.431 176.300 -0.152 0.000 1.074 33 R CA 1.151 57.165 56.100 -0.142 0.000 0.991 33 R CB -0.938 29.310 30.300 -0.086 0.000 0.883 33 R HN 0.555 nan 8.270 nan 0.000 0.457 34 A N 0.741 123.452 122.820 -0.181 0.000 1.930 34 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 34 A C 2.067 179.509 177.584 -0.236 0.000 1.176 34 A CA 0.789 52.725 52.037 -0.169 0.000 0.632 34 A CB -0.173 18.757 19.000 -0.116 0.000 0.819 34 A HN 0.187 nan 8.150 nan 0.000 0.445 35 E N 0.101 120.086 120.200 -0.358 0.000 2.107 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 35 E C 2.072 178.543 176.600 -0.215 0.000 0.982 35 E CA 0.680 56.858 56.400 -0.371 0.000 0.809 35 E CB -0.071 29.330 29.700 -0.497 0.000 0.756 35 E HN 0.562 nan 8.360 nan 0.000 0.459 36 R N 0.172 120.556 120.500 -0.194 0.000 2.285 36 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 36 R C 1.880 178.131 176.300 -0.082 0.000 1.068 36 R CA 0.818 56.848 56.100 -0.116 0.000 1.004 36 R CB 0.036 30.270 30.300 -0.109 0.000 0.873 36 R HN 0.155 nan 8.270 nan 0.000 0.467 37 E N -0.159 119.984 120.200 -0.095 0.000 2.460 37 E HA -0.005 4.345 4.350 -0.000 0.000 0.200 37 E C 1.242 177.811 176.600 -0.052 0.000 1.011 37 E CA -0.092 56.271 56.400 -0.062 0.000 0.912 37 E CB 0.395 30.055 29.700 -0.066 0.000 0.953 37 E HN 0.077 nan 8.360 nan 0.000 0.494 38 L N 0.877 122.055 121.223 -0.074 0.000 2.341 38 L HA 0.050 4.390 4.340 -0.000 0.000 0.214 38 L C 1.689 178.574 176.870 0.026 0.000 1.115 38 L CA 1.291 56.104 54.840 -0.046 0.000 0.820 38 L CB 0.051 42.054 42.059 -0.092 0.000 0.944 38 L HN -0.098 nan 8.230 nan 0.000 0.452 39 K N 0.293 120.704 120.400 0.018 0.000 2.002 39 K HA -0.049 4.270 4.320 -0.000 0.000 0.209 39 K C -1.026 175.612 176.600 0.062 0.000 1.048 39 K CA 1.496 57.811 56.287 0.046 0.000 0.930 39 K CB -1.135 31.382 32.500 0.028 0.000 0.714 39 K HN 0.334 nan 8.250 nan 0.000 0.438 40 P HA 0.156 nan 4.420 nan 0.000 0.236 40 P C -0.634 176.727 177.300 0.102 0.000 1.709 40 P CA 0.335 63.473 63.100 0.063 0.000 0.942 40 P CB 0.637 32.354 31.700 0.029 0.000 1.615 41 A N -0.629 122.274 122.820 0.137 0.000 2.295 41 A HA 0.191 4.511 4.320 -0.000 0.000 0.193 41 A C 2.080 179.818 177.584 0.257 0.000 1.512 41 A CA -0.001 52.166 52.037 0.216 0.000 1.103 41 A CB 0.062 19.114 19.000 0.086 0.000 1.331 41 A HN -0.033 nan 8.150 nan 0.000 0.501 42 R N -0.499 120.122 120.500 0.201 0.000 2.062 42 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 42 R C 1.939 178.248 176.300 0.016 0.000 1.128 42 R CA 1.486 57.692 56.100 0.176 0.000 0.960 42 R CB -0.340 30.086 30.300 0.209 0.000 0.855 42 R HN 0.304 nan 8.270 nan 0.000 0.432 43 V N 0.301 120.256 119.914 0.069 0.000 2.626 43 V HA -0.225 3.894 4.120 -0.000 0.000 0.252 43 V C 1.606 177.725 176.094 0.042 0.000 1.067 43 V CA 1.491 63.814 62.300 0.039 0.000 1.081 43 V CB -0.372 31.487 31.823 0.060 0.000 0.686 43 V HN 0.341 nan 8.190 nan 0.000 0.468 44 Y N 1.255 121.546 120.300 -0.015 0.000 2.439 44 Y HA 0.081 4.630 4.550 -0.000 0.000 0.292 44 Y C 2.168 178.030 175.900 -0.064 0.000 1.130 44 Y CA 1.464 59.568 58.100 0.007 0.000 1.254 44 Y CB -0.415 38.103 38.460 0.098 0.000 1.000 44 Y HN 0.278 nan 8.280 nan 0.000 0.554 45 G N -1.044 107.651 108.800 -0.174 0.000 2.534 45 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.217 45 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.217 45 G C 1.529 176.148 174.900 -0.468 0.000 1.128 45 G CA 0.955 45.699 45.100 -0.593 0.000 0.784 45 G HN 0.337 nan 8.290 nan 0.000 0.542 46 V N 0.907 120.643 119.914 -0.297 0.000 2.358 46 V HA 0.119 4.239 4.120 -0.000 0.000 0.246 46 V C 1.988 177.990 176.094 -0.153 0.000 1.047 46 V CA 1.442 63.635 62.300 -0.178 0.000 1.035 46 V CB -0.782 30.980 31.823 -0.103 0.000 0.658 46 V HN 0.391 nan 8.190 nan 0.000 0.452 68 I N 5.067 125.660 120.570 0.038 0.000 2.328 68 I HA 0.423 4.592 4.170 -0.000 0.000 0.287 68 I C -0.171 175.977 176.117 0.052 0.000 1.012 68 I CA -0.185 61.140 61.300 0.042 0.000 1.195 68 I CB 1.355 39.377 38.000 0.036 0.000 1.350 68 I HN 0.393 nan 8.210 nan 0.000 0.464 69 I N 5.441 126.046 120.570 0.058 0.000 2.362 69 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 69 I C 0.599 176.759 176.117 0.072 0.000 0.994 69 I CA -0.396 60.944 61.300 0.066 0.000 1.158 69 I CB 2.016 40.050 38.000 0.057 0.000 1.315 69 I HN 0.587 nan 8.210 nan 0.000 0.451 70 G N 5.746 114.591 108.800 0.074 0.000 2.417 70 G HA2 0.605 4.565 3.960 -0.000 0.000 0.320 70 G HA3 0.605 4.565 3.960 -0.000 0.000 0.320 70 G C -0.922 174.025 174.900 0.078 0.000 1.204 70 G CA -0.347 44.799 45.100 0.077 0.000 0.923 70 G HN 0.338 nan 8.290 nan 0.000 0.466 71 V N 2.287 122.253 119.914 0.086 0.000 2.350 71 V HA 0.642 4.762 4.120 -0.000 0.000 0.285 71 V C 0.397 176.534 176.094 0.071 0.000 1.014 71 V CA 0.056 62.395 62.300 0.065 0.000 0.831 71 V CB 0.465 32.316 31.823 0.046 0.000 1.000 71 V HN 1.066 nan 8.190 nan 0.000 0.433 72 S N 3.762 119.509 115.700 0.079 0.000 3.896 72 S HA 0.749 5.218 4.470 -0.000 0.000 0.190 72 S C 0.233 174.899 174.600 0.111 0.000 1.171 72 S CA 0.389 58.646 58.200 0.096 0.000 1.368 72 S CB 1.480 64.819 63.200 0.232 0.000 1.688 72 S HN 1.447 nan 8.310 nan 0.000 0.791 73 S N -0.059 115.779 115.700 0.230 0.000 2.703 73 S HA 0.536 5.006 4.470 -0.000 0.000 0.273 73 S C -1.159 173.486 174.600 0.075 0.000 1.178 73 S CA -0.154 58.142 58.200 0.159 0.000 0.838 73 S CB 0.560 63.855 63.200 0.159 0.000 1.178 73 S HN 0.357 nan 8.310 nan 0.000 0.494 74 D N 0.256 120.673 120.400 0.028 0.000 2.271 74 D HA 0.188 4.827 4.640 -0.000 0.000 0.206 74 D C 0.614 176.870 176.300 -0.074 0.000 0.967 74 D CA 0.619 54.595 54.000 -0.040 0.000 0.867 74 D CB -0.067 40.728 40.800 -0.009 0.000 0.960 74 D HN 0.378 nan 8.370 nan 0.000 0.509 75 R N 0.730 121.241 120.500 0.019 0.000 2.265 75 R HA 0.496 4.836 4.340 -0.000 0.000 0.319 75 R C 0.587 176.993 176.300 0.176 0.000 1.006 75 R CA -0.334 55.799 56.100 0.055 0.000 0.880 75 R CB 1.065 31.403 30.300 0.064 0.000 1.077 75 R HN 0.040 nan 8.270 nan 0.000 0.454 76 G N 1.830 110.686 108.800 0.093 0.000 2.504 76 G HA2 0.206 4.166 3.960 -0.000 0.000 0.257 76 G HA3 0.206 4.166 3.960 -0.000 0.000 0.257 76 G C 0.228 175.204 174.900 0.126 0.000 1.451 76 G CA -0.581 44.619 45.100 0.165 0.000 1.059 76 G HN 0.748 nan 8.290 nan 0.000 0.550 77 L N -1.777 119.502 121.223 0.093 0.000 4.001 77 L HA -0.218 4.121 4.340 -0.000 0.000 0.413 77 L C 0.908 177.803 176.870 0.042 0.000 1.185 77 L CA 0.341 55.215 54.840 0.056 0.000 0.963 77 L CB -1.980 40.102 42.059 0.039 0.000 1.976 77 L HN 0.672 nan 8.230 nan 0.000 0.939 78 C N -2.222 117.102 119.300 0.041 0.000 2.534 78 C HA 0.716 5.175 4.460 -0.000 0.000 0.285 78 C C 1.723 176.701 174.990 -0.020 0.000 1.505 78 C CA -0.446 58.562 59.018 -0.018 0.000 1.715 78 C CB -0.722 26.967 27.740 -0.085 0.000 2.935 78 C HN 1.008 nan 8.230 nan 0.000 0.540 79 G N 1.896 110.711 108.800 0.026 0.000 2.611 79 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.301 79 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.301 79 G C 0.880 175.814 174.900 0.058 0.000 1.233 79 G CA 0.589 45.719 45.100 0.049 0.000 0.993 79 G HN 1.890 nan 8.290 nan 0.000 0.553 80 A N -0.443 122.436 122.820 0.099 0.000 2.462 80 A HA 0.600 4.920 4.320 -0.000 0.000 0.261 80 A C 2.124 179.778 177.584 0.116 0.000 1.323 80 A CA 0.781 52.880 52.037 0.103 0.000 0.913 80 A CB -0.262 18.790 19.000 0.085 0.000 1.028 80 A HN 0.609 nan 8.150 nan 0.000 0.511 81 I N 0.243 120.798 120.570 -0.024 0.000 2.151 81 I HA -0.252 3.917 4.170 -0.000 0.000 0.243 81 I C 2.185 178.168 176.117 -0.223 0.000 1.080 81 I CA 1.667 62.810 61.300 -0.262 0.000 1.339 81 I CB -0.971 36.693 38.000 -0.560 0.000 1.039 81 I HN 0.516 nan 8.210 nan 0.000 0.409 82 H N 0.083 119.161 119.070 0.014 0.000 2.372 82 H HA 0.004 4.560 4.556 -0.001 0.000 0.301 82 H C 2.456 177.801 175.328 0.028 0.000 1.065 82 H CA 1.620 57.676 56.048 0.015 0.000 1.364 82 H CB -0.325 29.443 29.762 0.010 0.000 1.406 82 H HN 0.371 nan 8.280 nan 0.000 0.521 83 S N 0.093 115.878 115.700 0.141 0.000 2.428 83 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 83 S C 2.354 176.995 174.600 0.068 0.000 1.014 83 S CA 0.947 59.201 58.200 0.091 0.000 0.957 83 S CB -0.227 63.017 63.200 0.073 0.000 0.784 83 S HN 0.155 nan 8.310 nan 0.000 0.499 84 S N 1.380 117.126 115.700 0.077 0.000 2.353 84 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 84 S C 2.060 176.689 174.600 0.049 0.000 1.035 84 S CA 1.703 59.947 58.200 0.072 0.000 1.025 84 S CB -0.681 62.610 63.200 0.151 0.000 0.902 84 S HN 0.735 nan 8.310 nan 0.000 0.440 85 V N -0.033 119.913 119.914 0.053 0.000 2.667 85 V HA 0.180 4.300 4.120 -0.000 0.000 0.252 85 V C 2.262 178.381 176.094 0.042 0.000 1.065 85 V CA 1.394 63.718 62.300 0.040 0.000 1.083 85 V CB -1.331 30.521 31.823 0.049 0.000 0.692 85 V HN 0.428 nan 8.190 nan 0.000 0.468 86 A N 0.365 123.217 122.820 0.053 0.000 2.015 86 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 86 A C 2.226 179.829 177.584 0.031 0.000 1.163 86 A CA 1.881 53.944 52.037 0.045 0.000 0.646 86 A CB -0.513 18.518 19.000 0.052 0.000 0.806 86 A HN 0.538 nan 8.150 nan 0.000 0.448 87 K N -0.563 119.853 120.400 0.027 0.000 2.057 87 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 87 K C 2.125 178.731 176.600 0.010 0.000 1.050 87 K CA 1.578 57.874 56.287 0.016 0.000 0.935 87 K CB -0.170 32.337 32.500 0.011 0.000 0.715 87 K HN 0.432 nan 8.250 nan 0.000 0.439 88 Q N -0.603 119.202 119.800 0.009 0.000 2.369 88 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 88 Q C 1.717 177.723 176.000 0.011 0.000 0.963 88 Q CA 0.965 56.770 55.803 0.003 0.000 0.894 88 Q CB 0.066 28.800 28.738 -0.006 0.000 0.965 88 Q HN 0.255 nan 8.270 nan 0.000 0.475 89 M N -0.710 118.902 119.600 0.019 0.000 2.098 89 M HA -0.006 4.474 4.480 -0.000 0.000 0.262 89 M C 0.475 176.787 176.300 0.019 0.000 1.072 89 M CA 1.414 56.728 55.300 0.023 0.000 1.133 89 M CB 0.272 32.890 32.600 0.030 0.000 1.344 89 M HN -0.163 nan 8.290 nan 0.000 0.414 106 I N 4.027 124.635 120.570 0.062 0.000 2.582 106 I HA 0.810 4.980 4.170 -0.000 0.000 0.292 106 I C 0.142 176.325 176.117 0.110 0.000 1.066 106 I CA -0.567 60.790 61.300 0.095 0.000 1.053 106 I CB 2.462 40.542 38.000 0.133 0.000 1.241 106 I HN 0.698 nan 8.210 nan 0.000 0.421 107 G N 4.475 113.357 108.800 0.137 0.000 2.626 107 G HA2 0.523 4.483 3.960 -0.000 0.000 0.304 107 G HA3 0.523 4.483 3.960 -0.000 0.000 0.304 107 G C -1.539 173.502 174.900 0.235 0.000 1.385 107 G CA -0.446 44.737 45.100 0.138 0.000 0.957 107 G HN 0.374 nan 8.290 nan 0.000 0.504 108 V N 3.128 123.148 119.914 0.177 0.000 2.328 108 V HA 0.861 4.981 4.120 -0.000 0.000 0.278 108 V C 0.352 176.505 176.094 0.098 0.000 1.021 108 V CA 0.878 63.269 62.300 0.151 0.000 0.838 108 V CB 0.427 32.212 31.823 -0.063 0.000 0.999 108 V HN 2.024 nan 8.190 nan 0.000 0.447 109 G N 4.707 113.576 108.800 0.115 0.000 3.363 109 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.685 109 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.685 109 G C -0.207 174.721 174.900 0.047 0.000 1.199 109 G CA -0.046 45.099 45.100 0.075 0.000 0.946 109 G HN 0.884 nan 8.290 nan 0.000 0.558 110 D N 0.540 120.948 120.400 0.014 0.000 2.264 110 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 110 D C 2.169 178.432 176.300 -0.061 0.000 0.966 110 D CA 1.181 55.172 54.000 -0.015 0.000 0.864 110 D CB 0.216 41.004 40.800 -0.021 0.000 0.933 110 D HN 0.408 nan 8.370 nan 0.000 0.499 111 K N -0.231 120.092 120.400 -0.127 0.000 2.365 111 K HA 0.036 4.356 4.320 -0.000 0.000 0.199 111 K C 1.536 178.080 176.600 -0.092 0.000 1.045 111 K CA 0.414 56.571 56.287 -0.217 0.000 0.962 111 K CB 0.078 32.190 32.500 -0.647 0.000 0.759 111 K HN 0.147 nan 8.250 nan 0.000 0.469 112 I N 0.852 121.410 120.570 -0.020 0.000 2.286 112 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 112 I C 2.148 178.272 176.117 0.011 0.000 1.104 112 I CA 1.257 62.570 61.300 0.022 0.000 1.397 112 I CB -0.979 37.055 38.000 0.056 0.000 1.072 112 I HN 0.247 nan 8.210 nan 0.000 0.417 113 R N 1.791 122.293 120.500 0.003 0.000 2.115 113 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 113 R C 2.262 178.554 176.300 -0.013 0.000 1.111 113 R CA 1.832 57.929 56.100 -0.004 0.000 0.976 113 R CB -0.733 29.561 30.300 -0.011 0.000 0.870 113 R HN 0.379 nan 8.270 nan 0.000 0.445 114 S N 0.205 115.890 115.700 -0.024 0.000 2.377 114 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 114 S C 1.920 176.509 174.600 -0.019 0.000 1.030 114 S CA 0.624 58.808 58.200 -0.027 0.000 0.970 114 S CB -0.213 62.962 63.200 -0.042 0.000 0.830 114 S HN 0.218 nan 8.310 nan 0.000 0.473 115 I N 1.249 121.809 120.570 -0.017 0.000 2.353 115 I HA 0.108 4.277 4.170 -0.000 0.000 0.248 115 I C 0.808 176.927 176.117 0.004 0.000 1.119 115 I CA 0.674 61.972 61.300 -0.003 0.000 1.417 115 I CB -0.391 37.614 38.000 0.008 0.000 1.078 115 I HN 0.246 nan 8.210 nan 0.000 0.421 128 F N 1.897 121.842 119.950 -0.009 0.000 2.561 128 F HA 0.654 5.181 4.527 -0.001 0.000 0.313 128 F C 0.256 176.049 175.800 -0.012 0.000 1.126 128 F CA -0.868 57.125 58.000 -0.011 0.000 0.918 128 F CB 2.179 41.172 39.000 -0.012 0.000 1.199 128 F HN 0.246 nan 8.300 nan 0.000 0.444 129 K N 0.646 121.133 120.400 0.145 0.000 2.280 129 K HA 0.424 4.744 4.320 -0.000 0.000 0.234 129 K C -0.278 176.370 176.600 0.079 0.000 1.028 129 K CA -0.659 55.675 56.287 0.079 0.000 0.882 129 K CB 1.389 33.907 32.500 0.030 0.000 1.194 129 K HN 0.581 nan 8.250 nan 0.000 0.458 130 E N -0.105 120.123 120.200 0.046 0.000 2.476 130 E HA -0.167 4.183 4.350 -0.000 0.000 0.251 130 E C -1.069 175.552 176.600 0.034 0.000 1.130 130 E CA 0.640 57.061 56.400 0.035 0.000 0.736 130 E CB -1.278 28.441 29.700 0.031 0.000 1.298 130 E HN 0.318 nan 8.360 nan 0.000 0.400 131 V N -2.471 117.465 119.914 0.037 0.000 2.472 131 V HA 0.885 5.005 4.120 -0.000 0.000 0.290 131 V C 1.300 177.405 176.094 0.018 0.000 1.037 131 V CA 0.768 63.080 62.300 0.020 0.000 0.908 131 V CB 1.540 33.371 31.823 0.012 0.000 0.985 131 V HN 0.644 nan 8.190 nan 0.000 0.454 132 G N 5.112 113.915 108.800 0.005 0.000 2.561 132 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.203 132 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.203 132 G C 1.067 175.970 174.900 0.005 0.000 1.101 132 G CA 0.280 45.384 45.100 0.006 0.000 0.711 132 G HN 0.720 nan 8.290 nan 0.000 0.511 133 R N 0.476 120.982 120.500 0.009 0.000 2.096 133 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 133 R C 0.741 177.043 176.300 0.003 0.000 1.127 133 R CA 1.016 57.120 56.100 0.008 0.000 0.968 133 R CB -0.173 30.132 30.300 0.010 0.000 0.861 133 R HN 0.330 nan 8.270 nan 0.000 0.440 134 R N 0.732 121.232 120.500 0.001 0.000 2.637 134 R HA 0.377 4.717 4.340 -0.000 0.000 0.291 134 R C -2.411 173.884 176.300 -0.008 0.000 0.963 134 R CA -2.670 53.429 56.100 -0.002 0.000 0.901 134 R CB 0.626 30.927 30.300 0.001 0.000 1.160 134 R HN -0.082 nan 8.270 nan 0.000 0.457 135 P HA 0.063 nan 4.420 nan 0.000 0.264 135 P C -2.221 175.073 177.300 -0.010 0.000 1.193 135 P CA -0.694 62.395 63.100 -0.020 0.000 0.763 135 P CB -0.047 31.640 31.700 -0.021 0.000 0.810 136 P HA 0.099 nan 4.420 nan 0.000 0.271 136 P C -0.553 176.787 177.300 0.068 0.000 1.216 136 P CA 0.151 63.246 63.100 -0.009 0.000 0.771 136 P CB 0.646 32.309 31.700 -0.063 0.000 0.864 137 T N 2.138 116.748 114.554 0.093 0.000 2.948 137 T HA 0.227 4.577 4.350 -0.000 0.000 0.285 137 T C 0.795 175.616 174.700 0.202 0.000 1.019 137 T CA -0.261 61.937 62.100 0.162 0.000 1.013 137 T CB 0.638 69.554 68.868 0.079 0.000 1.117 137 T HN 0.230 nan 8.240 nan 0.000 0.533 138 F N 1.274 121.177 119.950 -0.077 0.000 2.269 138 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 138 F C 2.290 178.016 175.800 -0.124 0.000 1.082 138 F CA 1.705 59.538 58.000 -0.280 0.000 1.360 138 F CB -0.555 38.118 39.000 -0.544 0.000 1.041 138 F HN 0.714 nan 8.300 nan 0.000 0.512 139 G N -0.372 108.468 108.800 0.065 0.000 2.422 139 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 139 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 139 G C 1.411 176.281 174.900 -0.050 0.000 1.146 139 G CA 1.097 46.208 45.100 0.018 0.000 0.769 139 G HN 0.282 nan 8.290 nan 0.000 0.547 140 D N 0.971 121.339 120.400 -0.054 0.000 2.117 140 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 140 D C 2.830 179.017 176.300 -0.188 0.000 0.982 140 D CA 1.180 55.122 54.000 -0.095 0.000 0.828 140 D CB -0.384 40.375 40.800 -0.069 0.000 0.967 140 D HN 0.305 nan 8.370 nan 0.000 0.464 141 A N 0.481 123.160 122.820 -0.234 0.000 1.969 141 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 141 A C 2.437 179.796 177.584 -0.374 0.000 1.169 141 A CA 1.548 53.377 52.037 -0.345 0.000 0.635 141 A CB -0.333 18.390 19.000 -0.461 0.000 0.810 141 A HN 0.128 nan 8.150 nan 0.000 0.445 142 S N -0.572 114.916 115.700 -0.354 0.000 2.387 142 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 142 S C 1.844 176.376 174.600 -0.113 0.000 1.026 142 S CA 1.148 59.216 58.200 -0.220 0.000 0.972 142 S CB -0.298 62.834 63.200 -0.112 0.000 0.814 142 S HN 0.329 nan 8.310 nan 0.000 0.477 143 V N 2.164 122.022 119.914 -0.094 0.000 2.392 143 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 143 V C 1.954 178.038 176.094 -0.016 0.000 1.059 143 V CA 1.515 63.800 62.300 -0.026 0.000 1.051 143 V CB -0.650 31.172 31.823 -0.001 0.000 0.658 143 V HN 0.452 nan 8.190 nan 0.000 0.455 144 I N 0.221 120.681 120.570 -0.182 0.000 2.233 144 I HA -0.132 4.037 4.170 -0.000 0.000 0.243 144 I C 2.646 178.721 176.117 -0.070 0.000 1.093 144 I CA 1.319 62.445 61.300 -0.289 0.000 1.380 144 I CB -0.612 37.011 38.000 -0.629 0.000 1.067 144 I HN 0.248 nan 8.210 nan 0.000 0.413 145 A N 0.653 123.409 122.820 -0.107 0.000 1.972 145 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 145 A C 2.349 179.932 177.584 -0.002 0.000 1.169 145 A CA 1.333 53.335 52.037 -0.058 0.000 0.635 145 A CB -0.803 18.137 19.000 -0.100 0.000 0.810 145 A HN 0.431 nan 8.150 nan 0.000 0.446 146 L N -0.986 120.243 121.223 0.009 0.000 2.141 146 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 146 L C 2.471 179.376 176.870 0.058 0.000 1.094 146 L CA 1.832 56.692 54.840 0.034 0.000 0.763 146 L CB -0.124 41.955 42.059 0.035 0.000 0.908 146 L HN 0.442 nan 8.230 nan 0.000 0.437 147 E N -0.338 119.921 120.200 0.099 0.000 2.208 147 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 147 E C 0.646 177.301 176.600 0.091 0.000 0.988 147 E CA 0.509 56.980 56.400 0.119 0.000 0.828 147 E CB 0.110 29.952 29.700 0.235 0.000 0.763 147 E HN 0.261 nan 8.360 nan 0.000 0.478 160 I N 2.263 122.896 120.570 0.105 0.000 2.378 160 I HA 0.627 4.797 4.170 -0.000 0.000 0.291 160 I C -1.683 174.552 176.117 0.197 0.000 0.992 160 I CA -1.383 60.000 61.300 0.139 0.000 1.154 160 I CB 0.833 38.914 38.000 0.135 0.000 1.315 160 I HN 0.720 nan 8.210 nan 0.000 0.448 161 I N 9.088 129.751 120.570 0.155 0.000 2.339 161 I HA 0.455 4.624 4.170 -0.000 0.000 0.290 161 I C -0.586 175.631 176.117 0.167 0.000 0.994 161 I CA -0.229 61.126 61.300 0.093 0.000 1.191 161 I CB 1.139 39.159 38.000 0.033 0.000 1.343 161 I HN 0.447 nan 8.210 nan 0.000 0.458 162 F N 3.654 123.589 119.950 -0.026 0.000 2.685 162 F HA 0.608 5.135 4.527 -0.001 0.000 0.315 162 F C -1.110 174.665 175.800 -0.041 0.000 1.126 162 F CA -1.144 56.823 58.000 -0.055 0.000 0.950 162 F CB 1.244 40.181 39.000 -0.105 0.000 1.360 162 F HN 0.149 nan 8.300 nan 0.000 0.469 163 N N 2.058 120.801 118.700 0.071 0.000 2.426 163 N HA 0.252 4.991 4.740 -0.000 0.000 0.257 163 N C -1.072 174.509 175.510 0.119 0.000 1.002 163 N CA -0.449 52.608 53.050 0.012 0.000 0.942 163 N CB 1.736 40.174 38.487 -0.083 0.000 1.112 163 N HN 0.609 nan 8.380 nan 0.000 0.499 164 R N 2.431 122.948 120.500 0.027 0.000 2.267 164 R HA 0.154 4.494 4.340 -0.000 0.000 0.319 164 R C -0.455 175.966 176.300 0.201 0.000 1.067 164 R CA -0.504 55.680 56.100 0.141 0.000 0.936 164 R CB 0.325 30.654 30.300 0.047 0.000 1.006 164 R HN 0.375 nan 8.270 nan 0.000 0.452 165 F N 4.620 124.625 119.950 0.092 0.000 2.495 165 F HA 0.125 4.651 4.527 -0.001 0.000 0.365 165 F C 0.649 176.505 175.800 0.094 0.000 1.090 165 F CA 0.346 58.404 58.000 0.096 0.000 1.235 165 F CB 0.701 39.749 39.000 0.081 0.000 1.119 165 F HN 0.577 nan 8.300 nan 0.000 0.562 166 R N 2.280 122.412 120.500 -0.614 0.000 2.144 166 R HA 0.219 4.559 4.340 -0.000 0.000 0.195 166 R C -0.133 175.636 176.300 -0.885 0.000 1.077 166 R CA 0.804 56.593 56.100 -0.518 0.000 1.120 166 R CB 0.208 30.350 30.300 -0.264 0.000 1.060 166 R HN 0.719 nan 8.270 nan 0.000 0.520 167 S N -1.063 114.006 115.700 -1.052 0.000 2.752 167 S HA 0.128 4.598 4.470 -0.000 0.000 0.284 167 S C 1.060 175.389 174.600 -0.452 0.000 1.189 167 S CA -0.371 57.412 58.200 -0.696 0.000 0.835 167 S CB 1.009 64.053 63.200 -0.259 0.000 1.192 167 S HN -0.070 nan 8.310 nan 0.000 0.506 168 V N -0.361 119.499 119.914 -0.090 0.000 2.392 168 V HA -0.107 4.012 4.120 -0.000 0.000 0.249 168 V C 1.975 178.020 176.094 -0.082 0.000 1.059 168 V CA 1.968 64.211 62.300 -0.094 0.000 1.051 168 V CB -1.491 30.284 31.823 -0.081 0.000 0.658 168 V HN 0.765 nan 8.190 nan 0.000 0.455 169 I N 0.076 120.595 120.570 -0.085 0.000 2.876 169 I HA 0.108 4.277 4.170 -0.000 0.000 0.264 169 I C 1.264 177.327 176.117 -0.089 0.000 1.204 169 I CA 1.030 62.287 61.300 -0.071 0.000 1.485 169 I CB -0.040 37.918 38.000 -0.070 0.000 1.103 169 I HN 0.312 nan 8.210 nan 0.000 0.446 170 S N -0.169 115.455 115.700 -0.126 0.000 2.569 170 S HA 0.683 5.153 4.470 -0.000 0.000 0.280 170 S C -1.438 173.101 174.600 -0.101 0.000 1.111 170 S CA -0.524 57.570 58.200 -0.178 0.000 0.887 170 S CB 1.316 64.401 63.200 -0.192 0.000 1.095 170 S HN 0.225 nan 8.310 nan 0.000 0.476 171 Y N 0.543 120.760 120.300 -0.139 0.000 2.558 171 Y HA 0.662 5.211 4.550 -0.001 0.000 0.333 171 Y C -1.152 174.691 175.900 -0.095 0.000 1.125 171 Y CA -1.046 56.987 58.100 -0.111 0.000 1.039 171 Y CB 0.953 39.381 38.460 -0.053 0.000 1.331 171 Y HN 0.623 nan 8.280 nan 0.000 0.456 172 K N 2.448 122.877 120.400 0.049 0.000 2.244 172 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 172 K C -0.581 176.005 176.600 -0.023 0.000 0.951 172 K CA -0.472 55.793 56.287 -0.035 0.000 0.826 172 K CB 1.536 33.995 32.500 -0.069 0.000 1.108 172 K HN 0.941 nan 8.250 nan 0.000 0.433 202 R N 0.723 121.277 120.500 0.090 0.000 2.319 202 R HA 0.155 4.495 4.340 -0.000 0.000 0.204 202 R C 0.983 177.336 176.300 0.088 0.000 0.954 202 R CA 0.517 56.666 56.100 0.081 0.000 1.066 202 R CB 0.282 30.616 30.300 0.056 0.000 0.991 202 R HN 0.404 nan 8.270 nan 0.000 0.486 203 N N -1.303 117.463 118.700 0.111 0.000 2.257 203 N HA -0.071 4.669 4.740 -0.000 0.000 0.200 203 N C 0.673 176.275 175.510 0.154 0.000 1.163 203 N CA 0.176 53.292 53.050 0.109 0.000 0.891 203 N CB 0.353 38.887 38.487 0.079 0.000 1.067 203 N HN 0.187 nan 8.380 nan 0.000 0.497 204 Y N 2.148 122.480 120.300 0.054 0.000 2.314 204 Y HA 0.100 4.650 4.550 -0.000 0.000 0.294 204 Y C 2.571 178.532 175.900 0.101 0.000 1.119 204 Y CA 1.331 59.474 58.100 0.071 0.000 1.179 204 Y CB 0.188 38.672 38.460 0.039 0.000 1.025 204 Y HN -0.100 nan 8.280 nan 0.000 0.541 205 Q N 0.856 120.749 119.800 0.155 0.000 2.167 205 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 205 Q C 1.610 177.625 176.000 0.025 0.000 0.970 205 Q CA 1.754 57.600 55.803 0.071 0.000 0.855 205 Q CB 0.001 28.802 28.738 0.104 0.000 0.911 205 Q HN 0.673 nan 8.270 nan 0.000 0.438 206 E N -0.994 119.242 120.200 0.060 0.000 2.150 206 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 206 E C 1.585 178.230 176.600 0.075 0.000 0.985 206 E CA 0.840 57.278 56.400 0.063 0.000 0.814 206 E CB -0.060 29.692 29.700 0.087 0.000 0.752 206 E HN 0.321 nan 8.360 nan 0.000 0.466 207 Y N 1.228 121.490 120.300 -0.064 0.000 2.206 207 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 207 Y C 2.567 178.412 175.900 -0.092 0.000 1.123 207 Y CA 1.487 59.558 58.100 -0.048 0.000 1.142 207 Y CB -0.101 38.316 38.460 -0.072 0.000 1.006 207 Y HN -0.007 nan 8.280 nan 0.000 0.518 208 S N -0.237 115.372 115.700 -0.153 0.000 2.442 208 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 208 S C 1.897 176.418 174.600 -0.133 0.000 1.007 208 S CA 1.221 59.296 58.200 -0.208 0.000 0.965 208 S CB -0.848 62.179 63.200 -0.288 0.000 0.773 208 S HN 0.430 nan 8.310 nan 0.000 0.504 209 L N 2.186 123.348 121.223 -0.101 0.000 2.023 209 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 209 L C 2.646 179.440 176.870 -0.128 0.000 1.073 209 L CA 1.790 56.583 54.840 -0.079 0.000 0.745 209 L CB -1.277 40.754 42.059 -0.047 0.000 0.900 209 L HN 0.271 nan 8.230 nan 0.000 0.435 210 A N -0.489 122.216 122.820 -0.190 0.000 1.978 210 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 210 A C 2.102 179.485 177.584 -0.334 0.000 1.170 210 A CA 2.108 53.944 52.037 -0.334 0.000 0.636 210 A CB -1.132 17.603 19.000 -0.442 0.000 0.810 210 A HN 0.729 nan 8.150 nan 0.000 0.448 211 N N -0.400 118.177 118.700 -0.206 0.000 2.104 211 N HA -0.123 4.616 4.740 -0.000 0.000 0.190 211 N C 1.546 177.096 175.510 0.067 0.000 1.024 211 N CA 1.150 54.201 53.050 0.002 0.000 0.853 211 N CB -0.147 38.258 38.487 -0.137 0.000 1.008 211 N HN 0.341 nan 8.380 nan 0.000 0.424 212 I N 1.512 122.074 120.570 -0.013 0.000 2.286 212 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 212 I C 1.991 178.089 176.117 -0.032 0.000 1.104 212 I CA 0.924 62.236 61.300 0.021 0.000 1.397 212 I CB -0.618 37.390 38.000 0.014 0.000 1.072 212 I HN 0.139 nan 8.210 nan 0.000 0.417 213 I N -0.116 120.402 120.570 -0.087 0.000 2.226 213 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 213 I C 2.601 178.633 176.117 -0.142 0.000 1.100 213 I CA 1.546 62.758 61.300 -0.145 0.000 1.374 213 I CB -1.774 36.111 38.000 -0.193 0.000 1.057 213 I HN 0.215 nan 8.210 nan 0.000 0.413 214 Y N 1.314 121.482 120.300 -0.221 0.000 2.145 214 Y HA -0.330 4.220 4.550 -0.000 0.000 0.286 214 Y C 2.882 178.744 175.900 -0.064 0.000 1.145 214 Y CA 1.657 59.665 58.100 -0.154 0.000 1.148 214 Y CB -0.882 37.526 38.460 -0.087 0.000 0.981 214 Y HN 0.148 nan 8.280 nan 0.000 0.507 215 Y N 1.121 121.295 120.300 -0.211 0.000 2.165 215 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 215 Y C 2.818 178.377 175.900 -0.568 0.000 1.155 215 Y CA 1.830 59.733 58.100 -0.328 0.000 1.164 215 Y CB -1.065 37.305 38.460 -0.150 0.000 0.978 215 Y HN 0.306 nan 8.280 nan 0.000 0.513 216 S N -0.389 114.804 115.700 -0.845 0.000 2.368 216 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 216 S C 2.004 176.196 174.600 -0.679 0.000 1.030 216 S CA 1.437 58.866 58.200 -1.285 0.000 0.999 216 S CB -1.067 61.615 63.200 -0.863 0.000 0.844 216 S HN 0.337 nan 8.310 nan 0.000 0.459 217 L N 1.843 122.794 121.223 -0.454 0.000 2.046 217 L HA 0.082 4.421 4.340 -0.000 0.000 0.208 217 L C 2.617 179.299 176.870 -0.314 0.000 1.077 217 L CA 1.677 56.333 54.840 -0.308 0.000 0.747 217 L CB -0.721 41.189 42.059 -0.247 0.000 0.896 217 L HN 0.270 nan 8.230 nan 0.000 0.432 218 K N -0.703 119.436 120.400 -0.435 0.000 2.148 218 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 218 K C 1.904 178.339 176.600 -0.275 0.000 1.050 218 K CA 0.879 56.941 56.287 -0.375 0.000 0.942 218 K CB -0.010 32.190 32.500 -0.501 0.000 0.724 218 K HN 0.391 nan 8.250 nan 0.000 0.446 219 E N 0.565 120.567 120.200 -0.331 0.000 2.072 219 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 219 E C 2.086 178.641 176.600 -0.074 0.000 0.982 219 E CA 0.535 56.830 56.400 -0.175 0.000 0.803 219 E CB -0.185 29.394 29.700 -0.202 0.000 0.755 219 E HN 0.100 nan 8.360 nan 0.000 0.453 220 S N 0.689 116.322 115.700 -0.112 0.000 2.368 220 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 220 S C 2.254 176.796 174.600 -0.098 0.000 1.044 220 S CA 2.675 60.832 58.200 -0.072 0.000 1.062 220 S CB -0.425 62.723 63.200 -0.087 0.000 0.931 220 S HN 0.503 nan 8.310 nan 0.000 0.440 221 T N -1.457 113.033 114.554 -0.107 0.000 2.857 221 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 221 T C 1.874 176.530 174.700 -0.074 0.000 1.048 221 T CA 1.717 63.764 62.100 -0.087 0.000 1.139 221 T CB -1.250 67.568 68.868 -0.084 0.000 0.874 221 T HN 0.430 nan 8.240 nan 0.000 0.455 222 T N 2.273 116.770 114.554 -0.096 0.000 2.708 222 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 222 T C 2.409 177.103 174.700 -0.010 0.000 1.037 222 T CA 1.590 63.621 62.100 -0.115 0.000 1.146 222 T CB -0.622 68.042 68.868 -0.339 0.000 0.865 222 T HN 0.452 nan 8.240 nan 0.000 0.435 223 S N 0.856 116.573 115.700 0.028 0.000 2.356 223 S HA -0.115 4.354 4.470 -0.000 0.000 0.223 223 S C 2.096 176.576 174.600 -0.201 0.000 1.032 223 S CA 1.100 59.294 58.200 -0.008 0.000 1.005 223 S CB -0.303 62.800 63.200 -0.161 0.000 0.867 223 S HN 0.601 nan 8.310 nan 0.000 0.449 224 E N 0.729 120.803 120.200 -0.210 0.000 2.051 224 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 224 E C 2.009 178.536 176.600 -0.121 0.000 0.991 224 E CA 0.963 57.234 56.400 -0.214 0.000 0.799 224 E CB -0.016 29.583 29.700 -0.169 0.000 0.748 224 E HN 0.356 nan 8.360 nan 0.000 0.449 225 Q N 0.143 119.906 119.800 -0.061 0.000 2.123 225 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 225 Q C 2.342 178.310 176.000 -0.053 0.000 0.966 225 Q CA 0.843 56.639 55.803 -0.011 0.000 0.845 225 Q CB -0.278 28.496 28.738 0.061 0.000 0.907 225 Q HN 0.144 nan 8.270 nan 0.000 0.439 226 S N 0.863 116.472 115.700 -0.150 0.000 2.370 226 S HA -0.136 4.333 4.470 -0.000 0.000 0.226 226 S C 1.931 176.444 174.600 -0.145 0.000 1.033 226 S CA 1.182 59.182 58.200 -0.333 0.000 1.011 226 S CB -0.097 62.947 63.200 -0.259 0.000 0.852 226 S HN 0.516 nan 8.310 nan 0.000 0.457 227 A N 1.134 123.904 122.820 -0.083 0.000 1.898 227 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 227 A C 2.026 179.594 177.584 -0.027 0.000 1.181 227 A CA 1.646 53.668 52.037 -0.025 0.000 0.620 227 A CB -0.508 18.458 19.000 -0.057 0.000 0.819 227 A HN 0.456 nan 8.150 nan 0.000 0.442 228 R N -0.821 119.653 120.500 -0.043 0.000 2.081 228 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 228 R C 2.219 178.513 176.300 -0.010 0.000 1.131 228 R CA 1.738 57.828 56.100 -0.018 0.000 0.960 228 R CB -0.364 29.930 30.300 -0.011 0.000 0.856 228 R HN 0.581 nan 8.270 nan 0.000 0.436 229 M N -0.189 119.399 119.600 -0.021 0.000 2.080 229 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 229 M C 1.502 177.794 176.300 -0.013 0.000 1.068 229 M CA 2.252 57.544 55.300 -0.012 0.000 1.109 229 M CB -0.116 32.469 32.600 -0.025 0.000 1.342 229 M HN 0.214 nan 8.290 nan 0.000 0.405 230 T N 0.878 115.416 114.554 -0.026 0.000 2.737 230 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 230 T C 1.802 176.500 174.700 -0.002 0.000 1.038 230 T CA 1.482 63.573 62.100 -0.015 0.000 1.144 230 T CB -0.520 68.338 68.868 -0.016 0.000 0.866 230 T HN 0.588 nan 8.240 nan 0.000 0.434 231 A N 1.468 124.290 122.820 0.003 0.000 1.883 231 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 231 A C 2.234 179.823 177.584 0.008 0.000 1.186 231 A CA 1.709 53.751 52.037 0.009 0.000 0.624 231 A CB -0.651 18.357 19.000 0.014 0.000 0.822 231 A HN 0.297 nan 8.150 nan 0.000 0.444 232 M N -0.315 119.290 119.600 0.008 0.000 2.175 232 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 232 M C 1.644 177.949 176.300 0.008 0.000 1.063 232 M CA 1.714 57.020 55.300 0.009 0.000 1.119 232 M CB -1.059 31.547 32.600 0.011 0.000 1.377 232 M HN 0.558 nan 8.290 nan 0.000 0.415 233 D N -0.154 120.250 120.400 0.007 0.000 2.123 233 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 233 D C 1.643 177.946 176.300 0.005 0.000 0.992 233 D CA 1.331 55.335 54.000 0.007 0.000 0.833 233 D CB -0.050 40.754 40.800 0.006 0.000 0.954 233 D HN 0.254 nan 8.370 nan 0.000 0.455 234 N N -0.046 118.656 118.700 0.004 0.000 2.120 234 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 234 N C 1.691 177.204 175.510 0.004 0.000 1.024 234 N CA 1.399 54.451 53.050 0.003 0.000 0.852 234 N CB -0.594 37.894 38.487 0.002 0.000 1.003 234 N HN 0.288 nan 8.380 nan 0.000 0.424 235 A N 0.194 123.017 122.820 0.006 0.000 1.902 235 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 235 A C 2.479 180.066 177.584 0.006 0.000 1.181 235 A CA 1.886 53.927 52.037 0.006 0.000 0.623 235 A CB -0.904 18.101 19.000 0.008 0.000 0.818 235 A HN 0.314 nan 8.150 nan 0.000 0.443 236 S N -0.472 115.232 115.700 0.006 0.000 2.368 236 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 236 S C 2.024 176.627 174.600 0.004 0.000 1.030 236 S CA 1.879 60.082 58.200 0.005 0.000 0.999 236 S CB -0.288 62.915 63.200 0.006 0.000 0.844 236 S HN 0.611 nan 8.310 nan 0.000 0.459 237 K N 0.712 121.114 120.400 0.004 0.000 2.148 237 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 237 K C 2.020 178.622 176.600 0.003 0.000 1.050 237 K CA 1.172 57.461 56.287 0.003 0.000 0.942 237 K CB -0.182 32.320 32.500 0.003 0.000 0.724 237 K HN 0.298 nan 8.250 nan 0.000 0.446 238 N N 1.218 119.920 118.700 0.003 0.000 2.058 238 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 238 N C 1.802 177.314 175.510 0.003 0.000 1.037 238 N CA 1.477 54.529 53.050 0.003 0.000 0.848 238 N CB -0.418 38.071 38.487 0.004 0.000 1.021 238 N HN 0.157 nan 8.380 nan 0.000 0.422 239 A N 0.417 123.239 122.820 0.003 0.000 1.883 239 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 239 A C 2.514 180.098 177.584 0.001 0.000 1.186 239 A CA 2.137 54.176 52.037 0.002 0.000 0.624 239 A CB -1.087 17.914 19.000 0.002 0.000 0.822 239 A HN 0.320 nan 8.150 nan 0.000 0.444 240 S N -0.764 114.936 115.700 0.001 0.000 2.365 240 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 240 S C 1.953 176.554 174.600 0.001 0.000 1.039 240 S CA 1.909 60.108 58.200 -0.001 0.000 1.033 240 S CB -0.342 62.858 63.200 0.000 0.000 0.887 240 S HN 0.676 nan 8.310 nan 0.000 0.447 241 E N 0.036 120.237 120.200 0.002 0.000 2.110 241 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 241 E C 2.105 178.708 176.600 0.006 0.000 0.988 241 E CA 1.254 57.656 56.400 0.004 0.000 0.804 241 E CB -0.169 29.534 29.700 0.004 0.000 0.745 241 E HN 0.518 nan 8.360 nan 0.000 0.458 242 M N 0.337 119.940 119.600 0.006 0.000 2.175 242 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 242 M C 1.962 178.267 176.300 0.008 0.000 1.063 242 M CA 1.321 56.626 55.300 0.008 0.000 1.119 242 M CB 0.038 32.642 32.600 0.007 0.000 1.377 242 M HN 0.096 nan 8.290 nan 0.000 0.415 243 I N 0.245 120.816 120.570 0.002 0.000 2.127 243 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 243 I C 1.852 177.968 176.117 -0.001 0.000 1.075 243 I CA 1.416 62.714 61.300 -0.004 0.000 1.334 243 I CB -0.817 37.176 38.000 -0.012 0.000 1.040 243 I HN 0.286 nan 8.210 nan 0.000 0.405 244 D N 0.924 121.325 120.400 0.002 0.000 2.106 244 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 244 D C 2.068 178.378 176.300 0.017 0.000 0.997 244 D CA 1.449 55.453 54.000 0.007 0.000 0.834 244 D CB -0.317 40.486 40.800 0.006 0.000 0.956 244 D HN 0.284 nan 8.370 nan 0.000 0.448 245 K N 0.359 120.770 120.400 0.018 0.000 2.026 245 K HA -0.080 4.239 4.320 -0.000 0.000 0.208 245 K C 2.328 178.950 176.600 0.038 0.000 1.048 245 K CA 0.719 57.021 56.287 0.024 0.000 0.929 245 K CB -0.196 32.316 32.500 0.019 0.000 0.713 245 K HN 0.067 nan 8.250 nan 0.000 0.439 246 L N 0.302 121.549 121.223 0.039 0.000 2.201 246 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 246 L C 2.226 179.153 176.870 0.094 0.000 1.105 246 L CA 1.225 56.101 54.840 0.061 0.000 0.775 246 L CB -0.327 41.760 42.059 0.047 0.000 0.913 246 L HN 0.293 nan 8.230 nan 0.000 0.440 247 T N -0.002 114.587 114.554 0.058 0.000 2.777 247 T HA -0.110 4.239 4.350 -0.000 0.000 0.266 247 T C 1.930 176.705 174.700 0.125 0.000 1.040 247 T CA 1.043 63.181 62.100 0.064 0.000 1.141 247 T CB -0.124 68.745 68.868 0.002 0.000 0.868 247 T HN 0.189 nan 8.240 nan 0.000 0.444 248 L N 0.646 121.919 121.223 0.084 0.000 2.027 248 L HA -0.100 4.239 4.340 -0.000 0.000 0.206 248 L C 2.964 179.885 176.870 0.086 0.000 1.074 248 L CA 1.200 56.086 54.840 0.076 0.000 0.745 248 L CB -1.256 40.830 42.059 0.045 0.000 0.898 248 L HN 0.233 nan 8.230 nan 0.000 0.433 249 T N -0.004 114.599 114.554 0.082 0.000 2.699 249 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 249 T C 1.623 176.374 174.700 0.085 0.000 1.036 249 T CA 1.798 63.939 62.100 0.068 0.000 1.147 249 T CB -0.434 68.471 68.868 0.061 0.000 0.862 249 T HN 0.251 nan 8.240 nan 0.000 0.446 250 F N 2.551 122.502 119.950 0.001 0.000 2.095 250 F HA -0.174 4.353 4.527 0.000 0.000 0.298 250 F C 2.151 177.952 175.800 0.001 0.000 1.104 250 F CA 1.337 59.337 58.000 0.001 0.000 1.232 250 F CB -0.224 38.776 39.000 0.001 0.000 0.987 250 F HN 0.087 nan 8.300 nan 0.000 0.475 251 N N 0.260 119.090 118.700 0.216 0.000 2.354 251 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 251 N C 1.881 177.391 175.510 -0.000 0.000 1.021 251 N CA 0.795 53.919 53.050 0.123 0.000 0.887 251 N CB -0.300 38.286 38.487 0.166 0.000 0.974 251 N HN 0.394 nan 8.380 nan 0.000 0.437 252 R N 0.215 120.713 120.500 -0.003 0.000 2.066 252 R HA -0.000 4.339 4.340 -0.000 0.000 0.232 252 R C 1.959 178.218 176.300 -0.068 0.000 1.131 252 R CA 1.482 57.568 56.100 -0.024 0.000 0.955 252 R CB -0.461 29.834 30.300 -0.009 0.000 0.851 252 R HN 0.165 nan 8.270 nan 0.000 0.432 253 T N 0.812 115.298 114.554 -0.113 0.000 2.746 253 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 253 T C 1.772 176.349 174.700 -0.206 0.000 1.039 253 T CA 1.154 63.158 62.100 -0.159 0.000 1.142 253 T CB -0.182 68.568 68.868 -0.196 0.000 0.866 253 T HN 0.281 nan 8.240 nan 0.000 0.444 254 R N 1.063 121.380 120.500 -0.304 0.000 2.083 254 R HA -0.144 4.195 4.340 -0.000 0.000 0.237 254 R C 2.400 178.625 176.300 -0.126 0.000 1.137 254 R CA 1.655 57.590 56.100 -0.274 0.000 0.951 254 R CB -0.238 29.886 30.300 -0.294 0.000 0.851 254 R HN 0.512 nan 8.270 nan 0.000 0.434 255 Q N -0.342 119.408 119.800 -0.083 0.000 2.084 255 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 255 Q C 2.179 178.151 176.000 -0.046 0.000 0.978 255 Q CA 1.557 57.333 55.803 -0.045 0.000 0.844 255 Q CB -0.130 28.593 28.738 -0.025 0.000 0.898 255 Q HN 0.454 nan 8.270 nan 0.000 0.426 256 A N 0.552 123.338 122.820 -0.057 0.000 1.902 256 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 256 A C 2.368 179.923 177.584 -0.049 0.000 1.181 256 A CA 1.331 53.339 52.037 -0.048 0.000 0.623 256 A CB -0.738 18.232 19.000 -0.050 0.000 0.818 256 A HN 0.204 nan 8.150 nan 0.000 0.443 257 V N 0.269 120.143 119.914 -0.067 0.000 2.295 257 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 257 V C 2.436 178.504 176.094 -0.044 0.000 1.049 257 V CA 2.144 64.408 62.300 -0.061 0.000 1.024 257 V CB -0.670 31.103 31.823 -0.084 0.000 0.648 257 V HN 0.584 nan 8.190 nan 0.000 0.447 258 I N -0.125 120.419 120.570 -0.042 0.000 2.179 258 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 258 I C 2.515 178.619 176.117 -0.021 0.000 1.088 258 I CA 1.939 63.223 61.300 -0.027 0.000 1.357 258 I CB -0.729 37.258 38.000 -0.022 0.000 1.051 258 I HN 0.328 nan 8.210 nan 0.000 0.409 259 T N 0.567 115.108 114.554 -0.022 0.000 2.737 259 T HA -0.218 4.131 4.350 -0.000 0.000 0.265 259 T C 1.890 176.580 174.700 -0.017 0.000 1.038 259 T CA 1.487 63.576 62.100 -0.017 0.000 1.144 259 T CB -0.235 68.623 68.868 -0.016 0.000 0.866 259 T HN 0.317 nan 8.240 nan 0.000 0.434 260 K N 1.326 121.714 120.400 -0.020 0.000 2.020 260 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 260 K C 2.350 178.941 176.600 -0.016 0.000 1.050 260 K CA 1.947 58.223 56.287 -0.018 0.000 0.929 260 K CB -0.190 32.296 32.500 -0.022 0.000 0.714 260 K HN 0.433 nan 8.250 nan 0.000 0.443 261 E N 0.044 120.234 120.200 -0.017 0.000 2.118 261 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 261 E C 2.001 178.595 176.600 -0.011 0.000 0.992 261 E CA 1.017 57.409 56.400 -0.014 0.000 0.804 261 E CB -0.012 29.679 29.700 -0.015 0.000 0.741 261 E HN 0.272 nan 8.360 nan 0.000 0.458 262 L N 0.891 122.107 121.223 -0.011 0.000 2.072 262 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 262 L C 2.075 178.940 176.870 -0.007 0.000 1.079 262 L CA 1.324 56.159 54.840 -0.008 0.000 0.752 262 L CB -0.545 41.510 42.059 -0.008 0.000 0.906 262 L HN 0.261 nan 8.230 nan 0.000 0.436 263 I N -0.518 120.047 120.570 -0.008 0.000 2.286 263 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 263 I C 2.277 178.390 176.117 -0.007 0.000 1.115 263 I CA 1.058 62.354 61.300 -0.007 0.000 1.392 263 I CB -0.230 37.765 38.000 -0.008 0.000 1.065 263 I HN 0.311 nan 8.210 nan 0.000 0.418 264 E N 0.901 121.096 120.200 -0.008 0.000 2.085 264 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 264 E C 2.251 178.848 176.600 -0.006 0.000 0.994 264 E CA 1.376 57.772 56.400 -0.007 0.000 0.801 264 E CB -0.106 29.589 29.700 -0.008 0.000 0.743 264 E HN 0.493 nan 8.360 nan 0.000 0.453 265 I N 0.683 121.250 120.570 -0.005 0.000 2.202 265 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 265 I C 2.123 178.238 176.117 -0.004 0.000 1.091 265 I CA 0.609 61.906 61.300 -0.004 0.000 1.368 265 I CB -0.124 37.873 38.000 -0.004 0.000 1.058 265 I HN 0.140 nan 8.210 nan 0.000 0.410 266 I N 0.375 120.943 120.570 -0.004 0.000 2.286 266 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 266 I C 2.637 178.752 176.117 -0.003 0.000 1.115 266 I CA 1.477 62.775 61.300 -0.003 0.000 1.392 266 I CB -1.225 36.773 38.000 -0.004 0.000 1.065 266 I HN 0.162 nan 8.210 nan 0.000 0.418 267 S N 0.878 116.575 115.700 -0.004 0.000 2.368 267 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 267 S C 2.163 176.761 174.600 -0.003 0.000 1.029 267 S CA 1.205 59.402 58.200 -0.004 0.000 0.988 267 S CB -0.699 62.499 63.200 -0.004 0.000 0.838 267 S HN 0.584 nan 8.310 nan 0.000 0.462 268 G N 1.383 110.181 108.800 -0.003 0.000 2.418 268 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.217 268 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.217 268 G C 1.530 176.429 174.900 -0.002 0.000 1.158 268 G CA 0.930 46.028 45.100 -0.003 0.000 0.771 268 G HN 0.577 nan 8.290 nan 0.000 0.545 269 A N 1.037 123.855 122.820 -0.002 0.000 1.897 269 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 269 A C 2.768 180.351 177.584 -0.002 0.000 1.181 269 A CA 2.008 54.044 52.037 -0.002 0.000 0.620 269 A CB -0.704 18.294 19.000 -0.002 0.000 0.821 269 A HN 0.750 nan 8.150 nan 0.000 0.443 270 A N -0.316 122.503 122.820 -0.002 0.000 2.015 270 A HA 0.284 4.604 4.320 -0.000 0.000 0.219 270 A C 2.294 179.877 177.584 -0.002 0.000 1.163 270 A CA 1.585 53.621 52.037 -0.002 0.000 0.646 270 A CB -0.702 18.297 19.000 -0.002 0.000 0.806 270 A HN 0.990 nan 8.150 nan 0.000 0.448 271 A N -0.553 122.266 122.820 -0.002 0.000 2.119 271 A HA 0.306 4.625 4.320 -0.000 0.000 0.217 271 A C 1.192 178.775 177.584 -0.002 0.000 1.153 271 A CA 0.146 52.182 52.037 -0.002 0.000 0.692 271 A CB -0.417 18.582 19.000 -0.002 0.000 0.799 271 A HN 0.471 nan 8.150 nan 0.000 0.458 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502