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 1w0k_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLA 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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 T N 0.217 114.789 114.554 0.031 0.000 2.884 2 T HA 0.646 4.996 4.350 0.000 0.000 0.277 2 T C 1.410 176.152 174.700 0.070 0.000 0.976 2 T CA -0.447 61.672 62.100 0.031 0.000 0.956 2 T CB 0.479 69.362 68.868 0.024 0.000 1.113 2 T HN 0.509 nan 8.240 nan 0.000 0.554 3 L N 0.048 121.317 121.223 0.076 0.000 2.046 3 L HA -0.058 4.282 4.340 0.000 0.000 0.208 3 L C 3.036 180.017 176.870 0.184 0.000 1.077 3 L CA 1.248 56.200 54.840 0.187 0.000 0.747 3 L CB -0.626 41.524 42.059 0.152 0.000 0.896 3 L HN 0.688 nan 8.230 nan 0.000 0.432 4 K N 0.226 120.687 120.400 0.102 0.000 2.032 4 K HA -0.196 4.124 4.320 0.000 0.000 0.209 4 K C 1.753 178.385 176.600 0.054 0.000 1.048 4 K CA 1.722 58.049 56.287 0.067 0.000 0.927 4 K CB -0.315 32.211 32.500 0.043 0.000 0.712 4 K HN 0.359 nan 8.250 nan 0.000 0.441 5 D N 0.630 121.062 120.400 0.053 0.000 2.123 5 D HA -0.160 4.480 4.640 0.000 0.000 0.196 5 D C 2.060 178.387 176.300 0.046 0.000 0.992 5 D CA 1.151 55.176 54.000 0.041 0.000 0.833 5 D CB -0.178 40.644 40.800 0.037 0.000 0.954 5 D HN 0.231 nan 8.370 nan 0.000 0.455 6 I N 0.962 121.581 120.570 0.083 0.000 2.233 6 I HA -0.190 3.980 4.170 0.000 0.000 0.243 6 I C 2.369 178.493 176.117 0.012 0.000 1.093 6 I CA 1.013 62.365 61.300 0.087 0.000 1.380 6 I CB -0.297 37.826 38.000 0.205 0.000 1.067 6 I HN -0.064 nan 8.210 nan 0.000 0.413 7 T N 0.356 114.905 114.554 -0.008 0.000 2.833 7 T HA -0.202 4.148 4.350 0.000 0.000 0.269 7 T C 1.967 176.622 174.700 -0.075 0.000 1.054 7 T CA 1.127 63.152 62.100 -0.126 0.000 1.135 7 T CB -0.312 68.482 68.868 -0.122 0.000 0.869 7 T HN 0.291 nan 8.240 nan 0.000 0.466 8 R N 1.053 121.536 120.500 -0.028 0.000 2.070 8 R HA -0.015 4.325 4.340 0.000 0.000 0.233 8 R C 2.648 178.933 176.300 -0.025 0.000 1.137 8 R CA 1.202 57.289 56.100 -0.022 0.000 0.945 8 R CB -0.092 30.205 30.300 -0.005 0.000 0.845 8 R HN 0.281 nan 8.270 nan 0.000 0.430 9 R N 0.271 120.761 120.500 -0.017 0.000 2.096 9 R HA -0.102 4.238 4.340 0.000 0.000 0.235 9 R C 2.418 178.700 176.300 -0.030 0.000 1.127 9 R CA 1.192 57.283 56.100 -0.016 0.000 0.968 9 R CB -0.290 30.009 30.300 -0.002 0.000 0.861 9 R HN 0.314 nan 8.270 nan 0.000 0.440 10 L N 0.700 121.893 121.223 -0.051 0.000 1.994 10 L HA -0.210 4.130 4.340 0.000 0.000 0.208 10 L C 2.485 179.315 176.870 -0.067 0.000 1.071 10 L CA 1.546 56.343 54.840 -0.073 0.000 0.745 10 L CB -0.285 41.692 42.059 -0.137 0.000 0.892 10 L HN 0.152 nan 8.230 nan 0.000 0.431 11 K N -0.557 119.801 120.400 -0.070 0.000 2.097 11 K HA -0.182 4.138 4.320 0.000 0.000 0.206 11 K C 2.325 178.900 176.600 -0.040 0.000 1.049 11 K CA 1.702 57.954 56.287 -0.058 0.000 0.933 11 K CB -0.055 32.412 32.500 -0.056 0.000 0.717 11 K HN 0.371 nan 8.250 nan 0.000 0.442 12 S N 0.798 116.478 115.700 -0.034 0.000 2.371 12 S HA -0.111 4.359 4.470 0.000 0.000 0.224 12 S C 1.997 176.583 174.600 -0.024 0.000 1.029 12 S CA 0.846 59.031 58.200 -0.025 0.000 0.978 12 S CB -0.327 62.861 63.200 -0.020 0.000 0.833 12 S HN 0.211 nan 8.310 nan 0.000 0.466 13 I N 1.537 122.091 120.570 -0.025 0.000 2.394 13 I HA -0.064 4.106 4.170 0.000 0.000 0.251 13 I C 2.653 178.755 176.117 -0.025 0.000 1.136 13 I CA 1.093 62.379 61.300 -0.023 0.000 1.425 13 I CB -0.134 37.853 38.000 -0.020 0.000 1.079 13 I HN 0.278 nan 8.210 nan 0.000 0.425 14 K N 0.170 120.552 120.400 -0.031 0.000 2.211 14 K HA -0.143 4.177 4.320 0.000 0.000 0.203 14 K C 1.828 178.413 176.600 -0.026 0.000 1.050 14 K CA 0.865 57.134 56.287 -0.031 0.000 0.945 14 K CB -0.123 32.353 32.500 -0.040 0.000 0.732 14 K HN 0.333 nan 8.250 nan 0.000 0.451 15 N N 0.927 119.612 118.700 -0.025 0.000 2.207 15 N HA -0.027 4.713 4.740 0.000 0.000 0.182 15 N C 1.808 177.307 175.510 -0.020 0.000 1.020 15 N CA 0.821 53.857 53.050 -0.022 0.000 0.858 15 N CB 0.070 38.544 38.487 -0.021 0.000 0.991 15 N HN 0.085 nan 8.380 nan 0.000 0.427 16 I N 1.469 122.027 120.570 -0.019 0.000 2.361 16 I HA -0.249 3.921 4.170 0.000 0.000 0.251 16 I C 2.615 178.721 176.117 -0.018 0.000 1.133 16 I CA 0.960 62.249 61.300 -0.018 0.000 1.413 16 I CB -0.184 37.805 38.000 -0.018 0.000 1.073 16 I HN 0.212 nan 8.210 nan 0.000 0.424 17 Q N 1.211 121.000 119.800 -0.019 0.000 2.224 17 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 17 Q C 2.033 178.023 176.000 -0.017 0.000 0.970 17 Q CA 1.466 57.258 55.803 -0.018 0.000 0.865 17 Q CB 0.170 28.897 28.738 -0.018 0.000 0.922 17 Q HN 0.488 nan 8.270 nan 0.000 0.445 18 K N -0.030 120.359 120.400 -0.018 0.000 2.021 18 K HA -0.012 4.308 4.320 0.000 0.000 0.205 18 K C 2.117 178.707 176.600 -0.015 0.000 1.047 18 K CA 1.046 57.323 56.287 -0.016 0.000 0.943 18 K CB 0.009 32.500 32.500 -0.016 0.000 0.725 18 K HN 0.148 nan 8.250 nan 0.000 0.439 19 I N 0.880 121.440 120.570 -0.016 0.000 2.226 19 I HA -0.283 3.887 4.170 0.000 0.000 0.245 19 I C 2.026 178.133 176.117 -0.017 0.000 1.100 19 I CA 1.301 62.591 61.300 -0.016 0.000 1.374 19 I CB -0.335 37.655 38.000 -0.016 0.000 1.057 19 I HN 0.182 nan 8.210 nan 0.000 0.413 20 T N 0.224 114.767 114.554 -0.018 0.000 2.867 20 T HA -0.172 4.178 4.350 0.000 0.000 0.268 20 T C 1.964 176.653 174.700 -0.019 0.000 1.057 20 T CA 0.996 63.084 62.100 -0.020 0.000 1.136 20 T CB -0.111 68.745 68.868 -0.020 0.000 0.874 20 T HN 0.256 nan 8.240 nan 0.000 0.466 21 K N 1.215 121.605 120.400 -0.017 0.000 2.097 21 K HA -0.078 4.242 4.320 0.000 0.000 0.205 21 K C 2.556 179.148 176.600 -0.013 0.000 1.050 21 K CA 1.464 57.742 56.287 -0.015 0.000 0.938 21 K CB -0.097 32.395 32.500 -0.014 0.000 0.718 21 K HN 0.468 nan 8.250 nan 0.000 0.442 22 S N 0.279 115.972 115.700 -0.012 0.000 2.414 22 S HA -0.055 4.415 4.470 0.000 0.000 0.227 22 S C 1.963 176.557 174.600 -0.010 0.000 1.022 22 S CA 0.573 58.767 58.200 -0.010 0.000 0.958 22 S CB -0.177 63.017 63.200 -0.009 0.000 0.797 22 S HN 0.222 nan 8.310 nan 0.000 0.493 23 M N 1.220 120.812 119.600 -0.014 0.000 2.476 23 M HA 0.098 4.578 4.480 0.000 0.000 0.262 23 M C 2.365 178.655 176.300 -0.017 0.000 1.079 23 M CA 0.860 56.151 55.300 -0.015 0.000 1.104 23 M CB -0.172 32.416 32.600 -0.020 0.000 1.409 23 M HN 0.340 nan 8.290 nan 0.000 0.467 24 K N 0.885 121.275 120.400 -0.018 0.000 2.062 24 K HA -0.083 4.237 4.320 0.000 0.000 0.205 24 K C 1.790 178.383 176.600 -0.011 0.000 1.051 24 K CA 1.163 57.437 56.287 -0.021 0.000 0.941 24 K CB 0.097 32.583 32.500 -0.023 0.000 0.719 24 K HN 0.302 nan 8.250 nan 0.000 0.440 25 M N 0.314 119.911 119.600 -0.004 0.000 2.123 25 M HA -0.145 4.335 4.480 0.000 0.000 0.263 25 M C 2.193 178.500 176.300 0.012 0.000 1.069 25 M CA 1.125 56.428 55.300 0.005 0.000 1.133 25 M CB -0.102 32.499 32.600 0.003 0.000 1.356 25 M HN -0.069 nan 8.290 nan 0.000 0.415 26 V N 0.597 120.515 119.914 0.006 0.000 2.324 26 V HA -0.294 3.826 4.120 0.000 0.000 0.250 26 V C 2.559 178.663 176.094 0.018 0.000 1.060 26 V CA 2.131 64.436 62.300 0.008 0.000 1.042 26 V CB -1.119 30.704 31.823 0.000 0.000 0.650 26 V HN 0.547 nan 8.190 nan 0.000 0.450 27 A N -0.535 122.293 122.820 0.015 0.000 2.014 27 A HA 0.050 4.370 4.320 0.000 0.000 0.218 27 A C 2.343 179.969 177.584 0.070 0.000 1.163 27 A CA 1.630 53.683 52.037 0.026 0.000 0.652 27 A CB -0.505 18.493 19.000 -0.003 0.000 0.808 27 A HN 0.562 nan 8.150 nan 0.000 0.449 28 A N -0.283 122.574 122.820 0.062 0.000 1.968 28 A HA 0.302 4.622 4.320 0.000 0.000 0.217 28 A C 2.372 180.037 177.584 0.135 0.000 1.169 28 A CA 1.581 53.689 52.037 0.118 0.000 0.638 28 A CB -0.674 18.367 19.000 0.069 0.000 0.812 28 A HN 0.893 nan 8.150 nan 0.000 0.446 29 A N -0.249 122.614 122.820 0.072 0.000 1.970 29 A HA -0.032 4.288 4.320 0.000 0.000 0.216 29 A C 2.071 179.676 177.584 0.036 0.000 1.170 29 A CA 1.435 53.498 52.037 0.043 0.000 0.645 29 A CB -0.248 18.766 19.000 0.024 0.000 0.816 29 A HN 0.464 nan 8.150 nan 0.000 0.447 30 K N -1.753 118.679 120.400 0.052 0.000 2.228 30 K HA -0.043 4.277 4.320 0.000 0.000 0.202 30 K C 1.859 178.495 176.600 0.060 0.000 1.051 30 K CA 1.208 57.519 56.287 0.040 0.000 0.960 30 K CB -0.213 32.309 32.500 0.036 0.000 0.743 30 K HN 0.660 nan 8.250 nan 0.000 0.458 31 Y N 1.336 121.624 120.300 -0.020 0.000 2.184 31 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 31 Y C 2.138 178.026 175.900 -0.020 0.000 1.129 31 Y CA 1.213 59.300 58.100 -0.022 0.000 1.144 31 Y CB -0.370 38.079 38.460 -0.019 0.000 0.995 31 Y HN -0.035 nan 8.280 nan 0.000 0.513 32 A N 0.810 123.468 122.820 -0.270 0.000 1.898 32 A HA -0.160 4.160 4.320 0.000 0.000 0.216 32 A C 2.352 179.796 177.584 -0.232 0.000 1.181 32 A CA 1.658 53.487 52.037 -0.347 0.000 0.620 32 A CB -0.764 18.171 19.000 -0.108 0.000 0.819 32 A HN 0.516 nan 8.150 nan 0.000 0.442 33 R N -0.858 119.565 120.500 -0.128 0.000 2.285 33 R HA 0.036 4.376 4.340 0.000 0.000 0.213 33 R C 1.797 178.037 176.300 -0.101 0.000 1.068 33 R CA 0.901 56.947 56.100 -0.089 0.000 1.004 33 R CB -0.164 30.108 30.300 -0.047 0.000 0.873 33 R HN 0.505 nan 8.270 nan 0.000 0.467 34 A N -0.649 122.087 122.820 -0.139 0.000 2.085 34 A HA 0.043 4.363 4.320 0.000 0.000 0.208 34 A C 1.684 179.167 177.584 -0.168 0.000 1.191 34 A CA 0.121 52.082 52.037 -0.127 0.000 0.799 34 A CB 0.114 19.062 19.000 -0.086 0.000 0.877 34 A HN 0.274 nan 8.150 nan 0.000 0.473 35 E N -0.236 119.796 120.200 -0.281 0.000 2.371 35 E HA -0.010 4.340 4.350 0.000 0.000 0.194 35 E C 1.905 178.402 176.600 -0.172 0.000 1.012 35 E CA 0.156 56.394 56.400 -0.270 0.000 0.860 35 E CB 0.045 29.452 29.700 -0.487 0.000 0.811 35 E HN 0.522 nan 8.360 nan 0.000 0.502 36 R N 0.294 120.701 120.500 -0.155 0.000 2.240 36 R HA 0.004 4.344 4.340 0.000 0.000 0.203 36 R C 1.126 177.388 176.300 -0.063 0.000 1.011 36 R CA 0.720 56.764 56.100 -0.094 0.000 1.007 36 R CB 0.356 30.606 30.300 -0.084 0.000 0.911 36 R HN 0.067 nan 8.270 nan 0.000 0.468 37 E N -0.509 119.649 120.200 -0.071 0.000 2.526 37 E HA -0.001 4.349 4.350 0.000 0.000 0.208 37 E C 0.998 177.567 176.600 -0.051 0.000 0.997 37 E CA -0.121 56.251 56.400 -0.048 0.000 0.961 37 E CB 0.563 30.237 29.700 -0.044 0.000 1.030 37 E HN 0.212 nan 8.360 nan 0.000 0.483 38 L N 0.814 121.999 121.223 -0.064 0.000 2.375 38 L HA 0.036 4.376 4.340 0.000 0.000 0.215 38 L C 2.018 178.881 176.870 -0.011 0.000 1.108 38 L CA 0.753 55.561 54.840 -0.054 0.000 0.830 38 L CB 0.175 42.193 42.059 -0.068 0.000 0.959 38 L HN -0.076 nan 8.230 nan 0.000 0.457 39 K N 0.388 120.782 120.400 -0.010 0.000 2.009 39 K HA -0.130 4.190 4.320 0.000 0.000 0.210 39 K C -0.456 176.170 176.600 0.043 0.000 1.049 39 K CA 1.878 58.174 56.287 0.014 0.000 0.929 39 K CB -1.175 31.326 32.500 0.003 0.000 0.714 39 K HN 0.345 nan 8.250 nan 0.000 0.440 40 P HA -0.027 nan 4.420 nan 0.000 0.225 40 P C 0.451 177.802 177.300 0.084 0.000 1.156 40 P CA 0.900 64.044 63.100 0.074 0.000 0.787 40 P CB 0.163 31.895 31.700 0.053 0.000 0.802 41 A N -0.928 121.906 122.820 0.023 0.000 2.251 41 A HA 0.062 4.382 4.320 0.000 0.000 0.209 41 A C 2.126 179.815 177.584 0.174 0.000 1.187 41 A CA 0.194 52.227 52.037 -0.007 0.000 0.823 41 A CB -0.708 18.288 19.000 -0.006 0.000 0.846 41 A HN -0.023 nan 8.150 nan 0.000 0.486 42 R N -0.890 119.708 120.500 0.164 0.000 2.075 42 R HA -0.040 4.301 4.340 0.000 0.000 0.230 42 R C 0.695 177.139 176.300 0.240 0.000 1.140 42 R CA 1.570 57.786 56.100 0.194 0.000 0.928 42 R CB -0.278 30.094 30.300 0.120 0.000 0.834 42 R HN 0.276 nan 8.270 nan 0.000 0.429 43 V N 1.571 121.608 119.914 0.205 0.000 2.320 43 V HA 0.265 4.385 4.120 0.000 0.000 0.265 43 V C -1.447 174.803 176.094 0.260 0.000 1.048 43 V CA -0.094 62.305 62.300 0.164 0.000 0.865 43 V CB 0.176 32.054 31.823 0.092 0.000 1.043 43 V HN 0.180 nan 8.190 nan 0.000 0.474 78 C N -1.038 118.213 119.300 -0.082 0.000 2.760 78 C HA 0.876 5.336 4.460 0.000 0.000 0.293 78 C C 1.564 176.542 174.990 -0.021 0.000 1.383 78 C CA -0.189 58.800 59.018 -0.048 0.000 1.771 78 C CB -0.922 26.795 27.740 -0.038 0.000 2.353 78 C HN 1.543 nan 8.230 nan 0.000 0.578 79 G N 1.657 110.445 108.800 -0.021 0.000 2.498 79 G HA2 0.041 4.001 3.960 0.000 0.000 0.245 79 G HA3 0.041 4.001 3.960 0.000 0.000 0.245 79 G C 0.964 175.873 174.900 0.014 0.000 1.204 79 G CA 0.197 45.293 45.100 -0.007 0.000 0.933 79 G HN 1.182 nan 8.290 nan 0.000 0.574 80 A N -0.936 121.892 122.820 0.013 0.000 2.119 80 A HA 0.404 4.724 4.320 0.000 0.000 0.217 80 A C 2.434 180.038 177.584 0.033 0.000 1.153 80 A CA 2.120 54.169 52.037 0.020 0.000 0.692 80 A CB -0.253 18.751 19.000 0.008 0.000 0.799 80 A HN 0.999 nan 8.150 nan 0.000 0.458 81 I N -1.086 119.509 120.570 0.041 0.000 2.493 81 I HA -0.191 3.979 4.170 0.000 0.000 0.254 81 I C 2.196 178.357 176.117 0.074 0.000 1.160 81 I CA 1.186 62.513 61.300 0.045 0.000 1.445 81 I CB -0.309 37.714 38.000 0.037 0.000 1.086 81 I HN 0.470 nan 8.210 nan 0.000 0.433 82 H N -1.647 117.413 119.070 -0.016 0.000 2.502 82 H HA -0.023 4.533 4.556 0.000 0.000 0.283 82 H C 2.306 177.627 175.328 -0.012 0.000 1.015 82 H CA 1.250 57.289 56.048 -0.015 0.000 1.298 82 H CB 0.533 30.286 29.762 -0.014 0.000 1.411 82 H HN 0.292 nan 8.280 nan 0.000 0.556 83 S N -1.051 114.687 115.700 0.063 0.000 2.470 83 S HA -0.039 4.431 4.470 0.000 0.000 0.222 83 S C 2.273 176.870 174.600 -0.006 0.000 1.024 83 S CA 0.580 58.792 58.200 0.020 0.000 0.931 83 S CB 0.060 63.277 63.200 0.029 0.000 0.791 83 S HN 0.199 nan 8.310 nan 0.000 0.513 84 S N 0.913 116.611 115.700 -0.004 0.000 2.383 84 S HA -0.101 4.369 4.470 0.000 0.000 0.229 84 S C 1.848 176.433 174.600 -0.025 0.000 1.030 84 S CA 1.699 59.892 58.200 -0.011 0.000 1.002 84 S CB -0.401 62.796 63.200 -0.006 0.000 0.829 84 S HN 0.691 nan 8.310 nan 0.000 0.467 85 V N -1.022 118.865 119.914 -0.045 0.000 2.878 85 V HA 0.396 4.516 4.120 0.000 0.000 0.250 85 V C 2.086 178.145 176.094 -0.060 0.000 1.075 85 V CA 1.082 63.349 62.300 -0.056 0.000 1.096 85 V CB -0.777 30.999 31.823 -0.078 0.000 0.724 85 V HN 0.369 nan 8.190 nan 0.000 0.467 86 A N 0.004 122.783 122.820 -0.069 0.000 2.016 86 A HA 0.048 4.369 4.320 0.000 0.000 0.217 86 A C 2.321 179.887 177.584 -0.030 0.000 1.162 86 A CA 1.540 53.544 52.037 -0.056 0.000 0.662 86 A CB -0.365 18.597 19.000 -0.062 0.000 0.812 86 A HN 0.529 nan 8.150 nan 0.000 0.450 87 K N -0.929 119.457 120.400 -0.022 0.000 2.211 87 K HA 0.017 4.337 4.320 0.000 0.000 0.201 87 K C 1.818 178.410 176.600 -0.012 0.000 1.052 87 K CA 0.503 56.783 56.287 -0.013 0.000 0.973 87 K CB 0.026 32.521 32.500 -0.008 0.000 0.766 87 K HN 0.345 nan 8.250 nan 0.000 0.466 88 Q N -0.151 119.640 119.800 -0.015 0.000 2.435 88 Q HA -0.014 4.326 4.340 0.000 0.000 0.207 88 Q C 1.598 177.591 176.000 -0.012 0.000 0.956 88 Q CA 0.775 56.571 55.803 -0.012 0.000 0.917 88 Q CB 0.236 28.967 28.738 -0.012 0.000 0.997 88 Q HN 0.382 nan 8.270 nan 0.000 0.497 89 M N -0.488 119.103 119.600 -0.016 0.000 2.506 89 M HA -0.027 4.453 4.480 0.000 0.000 0.260 89 M C 0.698 176.992 176.300 -0.010 0.000 1.104 89 M CA 0.868 56.159 55.300 -0.015 0.000 1.112 89 M CB 0.438 33.026 32.600 -0.021 0.000 1.401 89 M HN -0.162 nan 8.290 nan 0.000 0.473 210 A N 0.161 123.017 122.820 0.059 0.000 2.070 210 A HA -0.168 4.152 4.320 0.000 0.000 0.220 210 A C 1.711 179.361 177.584 0.110 0.000 1.159 210 A CA 2.251 54.335 52.037 0.077 0.000 0.656 210 A CB -0.876 18.158 19.000 0.056 0.000 0.800 210 A HN 0.639 nan 8.150 nan 0.000 0.453 211 N N -0.299 118.460 118.700 0.098 0.000 2.171 211 N HA 0.008 4.748 4.740 0.000 0.000 0.184 211 N C 1.424 177.049 175.510 0.190 0.000 1.021 211 N CA 1.442 54.568 53.050 0.127 0.000 0.854 211 N CB -0.201 38.329 38.487 0.072 0.000 0.994 211 N HN 0.503 nan 8.380 nan 0.000 0.426 212 I N -0.104 120.560 120.570 0.156 0.000 2.703 212 I HA -0.078 4.092 4.170 0.000 0.000 0.259 212 I C 1.453 177.699 176.117 0.216 0.000 1.151 212 I CA 0.131 61.550 61.300 0.197 0.000 1.470 212 I CB 0.063 38.142 38.000 0.132 0.000 1.112 212 I HN 0.135 nan 8.210 nan 0.000 0.437 213 I N 0.534 121.201 120.570 0.161 0.000 2.248 213 I HA -0.356 3.814 4.170 0.000 0.000 0.248 213 I C 2.527 178.728 176.117 0.141 0.000 1.107 213 I CA 2.076 63.451 61.300 0.126 0.000 1.373 213 I CB -1.047 37.014 38.000 0.101 0.000 1.055 213 I HN 0.311 nan 8.210 nan 0.000 0.418 214 Y N 0.482 120.827 120.300 0.076 0.000 2.220 214 Y HA -0.315 4.235 4.550 0.000 0.000 0.291 214 Y C 2.804 178.739 175.900 0.057 0.000 1.129 214 Y CA 1.539 59.668 58.100 0.049 0.000 1.161 214 Y CB -0.625 37.862 38.460 0.045 0.000 0.997 214 Y HN 0.154 nan 8.280 nan 0.000 0.522 215 Y N 0.826 121.208 120.300 0.138 0.000 2.193 215 Y HA -0.281 4.269 4.550 0.000 0.000 0.285 215 Y C 2.705 178.571 175.900 -0.058 0.000 1.166 215 Y CA 1.849 59.981 58.100 0.054 0.000 1.181 215 Y CB -0.780 37.753 38.460 0.122 0.000 0.976 215 Y HN 0.280 nan 8.280 nan 0.000 0.520 216 S N -1.030 114.582 115.700 -0.147 0.000 2.414 216 S HA -0.089 4.381 4.470 0.000 0.000 0.227 216 S C 1.712 176.170 174.600 -0.236 0.000 1.022 216 S CA 0.896 58.958 58.200 -0.230 0.000 0.958 216 S CB -0.706 62.450 63.200 -0.074 0.000 0.797 216 S HN 0.308 nan 8.310 nan 0.000 0.493 217 L N 0.927 122.010 121.223 -0.234 0.000 2.551 217 L HA 0.304 4.644 4.340 0.000 0.000 0.228 217 L C 2.009 178.691 176.870 -0.313 0.000 1.153 217 L CA 1.148 55.845 54.840 -0.238 0.000 0.851 217 L CB -0.302 41.635 42.059 -0.203 0.000 0.959 217 L HN 0.214 nan 8.230 nan 0.000 0.451 218 K N -1.124 119.033 120.400 -0.405 0.000 2.373 218 K HA 0.185 4.505 4.320 0.000 0.000 0.200 218 K C 1.327 177.770 176.600 -0.261 0.000 1.054 218 K CA 0.086 56.164 56.287 -0.348 0.000 1.065 218 K CB 0.742 32.977 32.500 -0.442 0.000 0.886 218 K HN 0.214 nan 8.250 nan 0.000 0.546 219 E N 0.479 120.501 120.200 -0.297 0.000 2.318 219 E HA -0.032 4.318 4.350 0.000 0.000 0.193 219 E C 1.702 178.210 176.600 -0.154 0.000 0.998 219 E CA 0.373 56.625 56.400 -0.246 0.000 0.859 219 E CB 0.432 29.920 29.700 -0.352 0.000 0.812 219 E HN 0.068 nan 8.360 nan 0.000 0.492 220 S N 0.867 116.479 115.700 -0.146 0.000 2.345 220 S HA -0.125 4.345 4.470 0.000 0.000 0.219 220 S C 2.286 176.855 174.600 -0.052 0.000 1.031 220 S CA 2.138 60.285 58.200 -0.088 0.000 0.984 220 S CB -0.326 62.824 63.200 -0.084 0.000 0.874 220 S HN 0.383 nan 8.310 nan 0.000 0.451 221 T N -1.422 113.092 114.554 -0.066 0.000 2.833 221 T HA -0.053 4.297 4.350 0.000 0.000 0.269 221 T C 1.868 176.571 174.700 0.004 0.000 1.054 221 T CA 1.889 63.970 62.100 -0.033 0.000 1.135 221 T CB -1.218 67.617 68.868 -0.054 0.000 0.869 221 T HN 0.369 nan 8.240 nan 0.000 0.466 222 T N 1.626 116.174 114.554 -0.010 0.000 2.857 222 T HA 0.006 4.356 4.350 0.000 0.000 0.266 222 T C 2.360 177.117 174.700 0.095 0.000 1.048 222 T CA 1.361 63.493 62.100 0.054 0.000 1.139 222 T CB -0.453 68.415 68.868 -0.000 0.000 0.874 222 T HN 0.451 nan 8.240 nan 0.000 0.455 223 S N 0.529 116.247 115.700 0.029 0.000 2.387 223 S HA -0.031 4.439 4.470 0.000 0.000 0.226 223 S C 2.025 176.638 174.600 0.022 0.000 1.026 223 S CA 0.832 59.044 58.200 0.020 0.000 0.972 223 S CB -0.062 63.134 63.200 -0.007 0.000 0.814 223 S HN 0.583 nan 8.310 nan 0.000 0.477 224 E N 0.699 120.915 120.200 0.027 0.000 2.030 224 E HA -0.078 4.272 4.350 0.000 0.000 0.189 224 E C 1.748 178.359 176.600 0.020 0.000 0.974 224 E CA 0.603 57.020 56.400 0.029 0.000 0.807 224 E CB -0.044 29.681 29.700 0.041 0.000 0.771 224 E HN 0.219 nan 8.360 nan 0.000 0.451 225 Q N 0.357 120.182 119.800 0.042 0.000 2.437 225 Q HA -0.059 4.281 4.340 0.000 0.000 0.210 225 Q C 1.991 178.009 176.000 0.030 0.000 0.972 225 Q CA 0.725 56.560 55.803 0.053 0.000 0.903 225 Q CB 0.072 28.866 28.738 0.094 0.000 0.967 225 Q HN 0.155 nan 8.270 nan 0.000 0.486 226 S N 0.164 115.871 115.700 0.011 0.000 2.362 226 S HA 0.007 4.477 4.470 0.000 0.000 0.221 226 S C 1.889 176.392 174.600 -0.161 0.000 1.032 226 S CA 0.873 58.957 58.200 -0.194 0.000 0.973 226 S CB 0.068 63.196 63.200 -0.120 0.000 0.849 226 S HN 0.418 nan 8.310 nan 0.000 0.465 227 A N 1.680 124.455 122.820 -0.076 0.000 1.969 227 A HA 0.005 4.325 4.320 0.000 0.000 0.218 227 A C 2.164 179.713 177.584 -0.059 0.000 1.169 227 A CA 1.319 53.320 52.037 -0.060 0.000 0.635 227 A CB -0.621 18.363 19.000 -0.027 0.000 0.810 227 A HN 0.564 nan 8.150 nan 0.000 0.445 228 R N -0.966 119.503 120.500 -0.051 0.000 2.096 228 R HA -0.071 4.269 4.340 0.000 0.000 0.235 228 R C 2.170 178.435 176.300 -0.059 0.000 1.127 228 R CA 1.576 57.647 56.100 -0.049 0.000 0.968 228 R CB -0.293 29.984 30.300 -0.038 0.000 0.861 228 R HN 0.597 nan 8.270 nan 0.000 0.440 229 M N -0.026 119.524 119.600 -0.083 0.000 2.159 229 M HA -0.147 4.333 4.480 0.000 0.000 0.263 229 M C 1.418 177.660 176.300 -0.095 0.000 1.063 229 M CA 1.862 57.102 55.300 -0.099 0.000 1.110 229 M CB 0.085 32.584 32.600 -0.168 0.000 1.374 229 M HN 0.146 nan 8.290 nan 0.000 0.411 230 T N 0.459 114.952 114.554 -0.101 0.000 2.809 230 T HA 0.045 4.395 4.350 0.000 0.000 0.260 230 T C 1.791 176.457 174.700 -0.056 0.000 1.039 230 T CA 1.242 63.294 62.100 -0.081 0.000 1.141 230 T CB -0.388 68.430 68.868 -0.083 0.000 0.869 230 T HN 0.539 nan 8.240 nan 0.000 0.437 231 A N 1.885 124.675 122.820 -0.050 0.000 1.908 231 A HA -0.089 4.231 4.320 0.000 0.000 0.218 231 A C 2.220 179.782 177.584 -0.036 0.000 1.181 231 A CA 1.475 53.489 52.037 -0.039 0.000 0.627 231 A CB -0.546 18.432 19.000 -0.036 0.000 0.818 231 A HN 0.284 nan 8.150 nan 0.000 0.445 232 M N -0.636 118.940 119.600 -0.039 0.000 2.349 232 M HA -0.031 4.449 4.480 0.000 0.000 0.266 232 M C 1.574 177.855 176.300 -0.033 0.000 1.076 232 M CA 1.363 56.642 55.300 -0.034 0.000 1.126 232 M CB -1.410 31.170 32.600 -0.034 0.000 1.392 232 M HN 0.547 nan 8.290 nan 0.000 0.440 233 D N 0.613 120.990 120.400 -0.038 0.000 2.178 233 D HA -0.149 4.491 4.640 0.000 0.000 0.201 233 D C 1.577 177.859 176.300 -0.029 0.000 0.980 233 D CA 1.145 55.124 54.000 -0.035 0.000 0.842 233 D CB 0.178 40.952 40.800 -0.044 0.000 0.948 233 D HN 0.232 nan 8.370 nan 0.000 0.472 234 N N 0.283 118.965 118.700 -0.029 0.000 2.092 234 N HA -0.060 4.680 4.740 0.000 0.000 0.189 234 N C 1.867 177.364 175.510 -0.021 0.000 1.040 234 N CA 1.427 54.462 53.050 -0.024 0.000 0.845 234 N CB -0.904 37.568 38.487 -0.024 0.000 1.017 234 N HN 0.230 nan 8.380 nan 0.000 0.426 235 A N 1.220 124.027 122.820 -0.022 0.000 1.958 235 A HA -0.205 4.115 4.320 0.000 0.000 0.221 235 A C 2.410 179.983 177.584 -0.019 0.000 1.178 235 A CA 2.502 54.527 52.037 -0.020 0.000 0.642 235 A CB -0.810 18.177 19.000 -0.022 0.000 0.816 235 A HN 0.499 nan 8.150 nan 0.000 0.453 236 S N -0.610 115.078 115.700 -0.020 0.000 2.395 236 S HA -0.037 4.433 4.470 0.000 0.000 0.225 236 S C 1.792 176.383 174.600 -0.016 0.000 1.027 236 S CA 1.144 59.334 58.200 -0.018 0.000 0.965 236 S CB -0.197 62.992 63.200 -0.018 0.000 0.812 236 S HN 0.616 nan 8.310 nan 0.000 0.482 237 K N 1.265 121.655 120.400 -0.016 0.000 2.228 237 K HA 0.139 4.459 4.320 0.000 0.000 0.202 237 K C 1.727 178.320 176.600 -0.013 0.000 1.051 237 K CA 0.730 57.008 56.287 -0.014 0.000 0.960 237 K CB -0.139 32.352 32.500 -0.015 0.000 0.743 237 K HN 0.298 nan 8.250 nan 0.000 0.458 238 N N 1.004 119.696 118.700 -0.013 0.000 2.188 238 N HA -0.111 4.629 4.740 0.000 0.000 0.184 238 N C 1.714 177.217 175.510 -0.011 0.000 1.018 238 N CA 1.168 54.212 53.050 -0.011 0.000 0.858 238 N CB -0.081 38.399 38.487 -0.012 0.000 0.989 238 N HN 0.134 nan 8.380 nan 0.000 0.426 239 A N 0.534 123.347 122.820 -0.013 0.000 1.930 239 A HA -0.031 4.289 4.320 0.000 0.000 0.217 239 A C 2.519 180.095 177.584 -0.013 0.000 1.175 239 A CA 1.328 53.357 52.037 -0.013 0.000 0.627 239 A CB -0.519 18.472 19.000 -0.015 0.000 0.815 239 A HN 0.199 nan 8.150 nan 0.000 0.443 240 S N -0.354 115.339 115.700 -0.012 0.000 2.368 240 S HA -0.161 4.310 4.470 0.000 0.000 0.225 240 S C 1.847 176.442 174.600 -0.008 0.000 1.030 240 S CA 1.575 59.768 58.200 -0.011 0.000 0.999 240 S CB -0.265 62.928 63.200 -0.011 0.000 0.844 240 S HN 0.713 nan 8.310 nan 0.000 0.459 241 E N 0.461 120.657 120.200 -0.007 0.000 2.150 241 E HA -0.075 4.275 4.350 0.000 0.000 0.193 241 E C 1.974 178.573 176.600 -0.002 0.000 0.985 241 E CA 0.839 57.236 56.400 -0.004 0.000 0.814 241 E CB -0.129 29.568 29.700 -0.004 0.000 0.752 241 E HN 0.426 nan 8.360 nan 0.000 0.466 242 M N 0.161 119.758 119.600 -0.004 0.000 2.319 242 M HA -0.072 4.408 4.480 0.000 0.000 0.265 242 M C 1.803 178.101 176.300 -0.004 0.000 1.068 242 M CA 0.989 56.287 55.300 -0.003 0.000 1.118 242 M CB 0.196 32.792 32.600 -0.005 0.000 1.395 242 M HN 0.080 nan 8.290 nan 0.000 0.435 243 I N 0.036 120.601 120.570 -0.008 0.000 2.163 243 I HA -0.321 3.849 4.170 0.000 0.000 0.240 243 I C 1.881 177.995 176.117 -0.004 0.000 1.081 243 I CA 1.375 62.667 61.300 -0.013 0.000 1.353 243 I CB -0.543 37.446 38.000 -0.019 0.000 1.054 243 I HN 0.252 nan 8.210 nan 0.000 0.407 244 D N 0.731 121.131 120.400 -0.001 0.000 2.158 244 D HA -0.250 4.390 4.640 0.000 0.000 0.197 244 D C 2.065 178.374 176.300 0.015 0.000 0.995 244 D CA 1.384 55.388 54.000 0.006 0.000 0.846 244 D CB -0.098 40.705 40.800 0.004 0.000 0.941 244 D HN 0.340 nan 8.370 nan 0.000 0.456 245 K N 0.603 121.011 120.400 0.013 0.000 2.031 245 K HA -0.034 4.286 4.320 0.000 0.000 0.205 245 K C 2.386 179.004 176.600 0.030 0.000 1.049 245 K CA 0.387 56.685 56.287 0.018 0.000 0.939 245 K CB -0.038 32.470 32.500 0.013 0.000 0.717 245 K HN 0.042 nan 8.250 nan 0.000 0.438 246 L N 0.583 121.823 121.223 0.028 0.000 2.156 246 L HA -0.122 4.218 4.340 0.000 0.000 0.208 246 L C 2.126 179.042 176.870 0.077 0.000 1.095 246 L CA 1.189 56.056 54.840 0.045 0.000 0.770 246 L CB -0.240 41.833 42.059 0.023 0.000 0.914 246 L HN 0.293 nan 8.230 nan 0.000 0.439 247 T N 0.099 114.684 114.554 0.053 0.000 2.833 247 T HA -0.165 4.185 4.350 0.000 0.000 0.269 247 T C 1.893 176.675 174.700 0.136 0.000 1.054 247 T CA 1.095 63.243 62.100 0.079 0.000 1.135 247 T CB -0.123 68.763 68.868 0.030 0.000 0.869 247 T HN 0.214 nan 8.240 nan 0.000 0.466 248 L N 0.508 121.783 121.223 0.086 0.000 2.072 248 L HA -0.069 4.271 4.340 0.000 0.000 0.205 248 L C 2.934 179.848 176.870 0.073 0.000 1.079 248 L CA 1.090 55.972 54.840 0.070 0.000 0.752 248 L CB -0.948 41.135 42.059 0.041 0.000 0.906 248 L HN 0.238 nan 8.230 nan 0.000 0.436 249 T N -0.140 114.462 114.554 0.080 0.000 2.746 249 T HA -0.226 4.124 4.350 0.000 0.000 0.267 249 T C 1.604 176.355 174.700 0.084 0.000 1.039 249 T CA 1.446 63.586 62.100 0.067 0.000 1.142 249 T CB -0.350 68.557 68.868 0.065 0.000 0.866 249 T HN 0.239 nan 8.240 nan 0.000 0.444 250 F N 2.683 122.632 119.950 -0.002 0.000 2.171 250 F HA -0.121 4.406 4.527 0.000 0.000 0.300 250 F C 2.074 177.873 175.800 -0.002 0.000 1.090 250 F CA 1.097 59.096 58.000 -0.002 0.000 1.293 250 F CB -0.322 38.676 39.000 -0.002 0.000 1.013 250 F HN 0.064 nan 8.300 nan 0.000 0.486 251 N N 0.516 119.214 118.700 -0.003 0.000 2.135 251 N HA -0.102 4.638 4.740 0.000 0.000 0.186 251 N C 2.002 177.437 175.510 -0.125 0.000 1.027 251 N CA 1.140 54.135 53.050 -0.093 0.000 0.849 251 N CB -0.411 38.104 38.487 0.046 0.000 1.002 251 N HN 0.334 nan 8.380 nan 0.000 0.425 252 R N 0.376 120.837 120.500 -0.066 0.000 2.112 252 R HA -0.097 4.243 4.340 0.000 0.000 0.242 252 R C 2.170 178.408 176.300 -0.102 0.000 1.137 252 R CA 2.023 58.085 56.100 -0.063 0.000 0.944 252 R CB -0.692 29.589 30.300 -0.031 0.000 0.857 252 R HN 0.238 nan 8.270 nan 0.000 0.435 253 T N 0.467 114.944 114.554 -0.128 0.000 2.746 253 T HA -0.186 4.164 4.350 0.000 0.000 0.267 253 T C 1.745 176.319 174.700 -0.209 0.000 1.039 253 T CA 1.385 63.398 62.100 -0.145 0.000 1.142 253 T CB -0.226 68.568 68.868 -0.122 0.000 0.866 253 T HN 0.320 nan 8.240 nan 0.000 0.444 254 R N 0.947 121.234 120.500 -0.354 0.000 2.080 254 R HA -0.142 4.198 4.340 0.000 0.000 0.236 254 R C 2.503 178.690 176.300 -0.187 0.000 1.137 254 R CA 1.643 57.531 56.100 -0.353 0.000 0.943 254 R CB -0.239 29.750 30.300 -0.519 0.000 0.846 254 R HN 0.485 nan 8.270 nan 0.000 0.431 255 Q N -0.161 119.549 119.800 -0.151 0.000 2.002 255 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 255 Q C 2.241 178.197 176.000 -0.073 0.000 0.988 255 Q CA 1.935 57.683 55.803 -0.090 0.000 0.843 255 Q CB -0.286 28.411 28.738 -0.069 0.000 0.908 255 Q HN 0.485 nan 8.270 nan 0.000 0.420 256 A N 0.475 123.251 122.820 -0.073 0.000 1.884 256 A HA -0.229 4.091 4.320 0.000 0.000 0.219 256 A C 2.369 179.922 177.584 -0.053 0.000 1.197 256 A CA 2.026 54.030 52.037 -0.055 0.000 0.637 256 A CB -1.142 17.828 19.000 -0.051 0.000 0.827 256 A HN 0.256 nan 8.150 nan 0.000 0.450 257 V N 0.000 119.874 119.914 -0.066 0.000 2.287 257 V HA -0.316 3.804 4.120 0.000 0.000 0.248 257 V C 2.449 178.515 176.094 -0.046 0.000 1.053 257 V CA 2.246 64.513 62.300 -0.056 0.000 1.027 257 V CB -0.731 31.051 31.823 -0.067 0.000 0.646 257 V HN 0.588 nan 8.190 nan 0.000 0.447 258 I N -0.130 120.408 120.570 -0.053 0.000 2.163 258 I HA -0.274 3.896 4.170 0.000 0.000 0.243 258 I C 2.542 178.640 176.117 -0.030 0.000 1.085 258 I CA 2.089 63.365 61.300 -0.040 0.000 1.347 258 I CB -0.714 37.260 38.000 -0.043 0.000 1.044 258 I HN 0.337 nan 8.210 nan 0.000 0.408 259 T N 0.388 114.923 114.554 -0.032 0.000 2.652 259 T HA -0.246 4.104 4.350 0.000 0.000 0.267 259 T C 1.939 176.626 174.700 -0.021 0.000 1.039 259 T CA 1.413 63.498 62.100 -0.025 0.000 1.153 259 T CB -0.242 68.611 68.868 -0.025 0.000 0.863 259 T HN 0.278 nan 8.240 nan 0.000 0.428 260 K N 1.044 121.430 120.400 -0.023 0.000 2.001 260 K HA -0.187 4.133 4.320 0.000 0.000 0.214 260 K C 2.297 178.887 176.600 -0.017 0.000 1.050 260 K CA 1.768 58.043 56.287 -0.019 0.000 0.934 260 K CB -0.166 32.321 32.500 -0.021 0.000 0.718 260 K HN 0.429 nan 8.250 nan 0.000 0.443 261 E N 0.384 120.573 120.200 -0.018 0.000 2.209 261 E HA -0.202 4.148 4.350 0.000 0.000 0.196 261 E C 1.899 178.492 176.600 -0.013 0.000 0.993 261 E CA 0.701 57.093 56.400 -0.015 0.000 0.819 261 E CB -0.012 29.678 29.700 -0.016 0.000 0.745 261 E HN 0.181 nan 8.360 nan 0.000 0.477 262 L N 0.627 121.842 121.223 -0.014 0.000 2.127 262 L HA -0.015 4.325 4.340 0.000 0.000 0.203 262 L C 1.954 178.818 176.870 -0.010 0.000 1.080 262 L CA 1.252 56.085 54.840 -0.012 0.000 0.768 262 L CB -0.124 41.928 42.059 -0.013 0.000 0.924 262 L HN 0.054 nan 8.230 nan 0.000 0.444 263 I N -0.644 119.920 120.570 -0.011 0.000 2.493 263 I HA -0.242 3.928 4.170 0.000 0.000 0.254 263 I C 2.225 178.337 176.117 -0.008 0.000 1.160 263 I CA 0.944 62.238 61.300 -0.009 0.000 1.445 263 I CB -0.216 37.778 38.000 -0.010 0.000 1.086 263 I HN 0.347 nan 8.210 nan 0.000 0.433 264 E N 0.810 121.005 120.200 -0.008 0.000 2.106 264 E HA -0.169 4.181 4.350 0.000 0.000 0.192 264 E C 2.289 178.885 176.600 -0.006 0.000 0.984 264 E CA 1.091 57.486 56.400 -0.007 0.000 0.806 264 E CB 0.018 29.714 29.700 -0.008 0.000 0.750 264 E HN 0.501 nan 8.360 nan 0.000 0.458 265 I N 0.848 121.414 120.570 -0.006 0.000 2.315 265 I HA -0.237 3.933 4.170 0.000 0.000 0.248 265 I C 2.113 178.227 176.117 -0.005 0.000 1.117 265 I CA 0.460 61.757 61.300 -0.005 0.000 1.404 265 I CB -0.026 37.971 38.000 -0.006 0.000 1.071 265 I HN 0.139 nan 8.210 nan 0.000 0.419 266 I N 0.268 120.834 120.570 -0.006 0.000 2.202 266 I HA -0.220 3.950 4.170 0.000 0.000 0.242 266 I C 2.679 178.794 176.117 -0.005 0.000 1.091 266 I CA 1.359 62.656 61.300 -0.005 0.000 1.368 266 I CB -1.146 36.851 38.000 -0.006 0.000 1.058 266 I HN 0.132 nan 8.210 nan 0.000 0.410 267 S N 0.967 116.664 115.700 -0.005 0.000 2.372 267 S HA -0.203 4.267 4.470 0.000 0.000 0.227 267 S C 2.087 176.684 174.600 -0.004 0.000 1.044 267 S CA 1.662 59.859 58.200 -0.004 0.000 1.050 267 S CB -0.853 62.344 63.200 -0.005 0.000 0.901 267 S HN 0.631 nan 8.310 nan 0.000 0.447 268 G N 0.522 109.320 108.800 -0.004 0.000 2.443 268 G HA2 0.063 4.023 3.960 0.000 0.000 0.219 268 G HA3 0.063 4.023 3.960 0.000 0.000 0.219 268 G C 1.428 176.326 174.900 -0.003 0.000 1.131 268 G CA 0.854 45.952 45.100 -0.003 0.000 0.775 268 G HN 0.588 nan 8.290 nan 0.000 0.547 269 A N 0.846 123.664 122.820 -0.003 0.000 1.935 269 A HA 0.511 4.831 4.320 0.000 0.000 0.214 269 A C 2.711 180.294 177.584 -0.003 0.000 1.178 269 A CA 1.710 53.745 52.037 -0.003 0.000 0.640 269 A CB -0.503 18.496 19.000 -0.003 0.000 0.825 269 A HN 0.578 nan 8.150 nan 0.000 0.447 270 A N -0.042 122.776 122.820 -0.003 0.000 1.929 270 A HA 0.290 4.610 4.320 0.000 0.000 0.216 270 A C 2.384 179.967 177.584 -0.003 0.000 1.176 270 A CA 1.577 53.613 52.037 -0.003 0.000 0.628 270 A CB -0.889 18.110 19.000 -0.003 0.000 0.816 270 A HN 1.014 nan 8.150 nan 0.000 0.444 271 A N -0.778 122.041 122.820 -0.003 0.000 2.125 271 A HA 0.201 4.521 4.320 0.000 0.000 0.219 271 A C 1.244 178.827 177.584 -0.002 0.000 1.156 271 A CA 0.534 52.569 52.037 -0.002 0.000 0.671 271 A CB -0.452 18.547 19.000 -0.002 0.000 0.794 271 A HN 0.479 nan 8.150 nan 0.000 0.459 272 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 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502