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 1cow_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 T N 2.877 117.435 114.554 0.007 0.000 4.045 2 T HA 0.253 4.603 4.350 0.000 0.000 0.399 2 T C 0.908 175.635 174.700 0.045 0.000 1.270 2 T CA -0.598 61.510 62.100 0.013 0.000 1.126 2 T CB 0.531 69.410 68.868 0.019 0.000 1.272 2 T HN 0.668 nan 8.240 nan 0.000 0.472 3 L N 1.535 122.778 121.223 0.033 0.000 2.129 3 L HA -0.135 4.205 4.340 0.000 0.000 0.212 3 L C 2.700 179.694 176.870 0.207 0.000 1.087 3 L CA 1.263 56.184 54.840 0.135 0.000 0.757 3 L CB -0.351 41.754 42.059 0.076 0.000 0.896 3 L HN 0.502 nan 8.230 nan 0.000 0.434 4 K N 0.138 120.605 120.400 0.111 0.000 2.148 4 K HA -0.135 4.185 4.320 0.000 0.000 0.204 4 K C 1.616 178.258 176.600 0.070 0.000 1.050 4 K CA 1.350 57.688 56.287 0.084 0.000 0.942 4 K CB -0.188 32.343 32.500 0.052 0.000 0.724 4 K HN 0.316 nan 8.250 nan 0.000 0.446 5 D N 0.686 121.126 120.400 0.066 0.000 2.084 5 D HA -0.070 4.570 4.640 0.000 0.000 0.196 5 D C 1.924 178.263 176.300 0.065 0.000 0.985 5 D CA 0.905 54.936 54.000 0.052 0.000 0.826 5 D CB -0.142 40.682 40.800 0.040 0.000 0.978 5 D HN 0.129 nan 8.370 nan 0.000 0.456 6 I N 0.701 121.334 120.570 0.105 0.000 2.286 6 I HA -0.214 3.956 4.170 0.000 0.000 0.248 6 I C 1.822 177.994 176.117 0.090 0.000 1.115 6 I CA 1.113 62.491 61.300 0.130 0.000 1.392 6 I CB -0.525 37.622 38.000 0.244 0.000 1.065 6 I HN 0.006 nan 8.210 nan 0.000 0.418 7 T N 0.179 114.789 114.554 0.092 0.000 3.007 7 T HA -0.123 4.227 4.350 0.000 0.000 0.270 7 T C 1.910 176.602 174.700 -0.014 0.000 1.107 7 T CA 0.781 62.877 62.100 -0.007 0.000 1.118 7 T CB -0.212 68.644 68.868 -0.020 0.000 0.889 7 T HN 0.353 nan 8.240 nan 0.000 0.506 8 R N 1.096 121.603 120.500 0.012 0.000 2.052 8 R HA 0.044 4.384 4.340 0.000 0.000 0.226 8 R C 2.548 178.847 176.300 -0.002 0.000 1.145 8 R CA 0.703 56.806 56.100 0.003 0.000 0.952 8 R CB 0.021 30.328 30.300 0.011 0.000 0.847 8 R HN 0.282 nan 8.270 nan 0.000 0.431 9 R N 0.629 121.133 120.500 0.007 0.000 2.113 9 R HA -0.183 4.157 4.340 0.000 0.000 0.231 9 R C 2.516 178.811 176.300 -0.008 0.000 1.129 9 R CA 1.856 57.959 56.100 0.004 0.000 0.915 9 R CB -1.019 29.289 30.300 0.013 0.000 0.837 9 R HN 0.231 nan 8.270 nan 0.000 0.430 10 L N 1.152 122.368 121.223 -0.013 0.000 2.064 10 L HA -0.303 4.037 4.340 0.000 0.000 0.216 10 L C 2.669 179.512 176.870 -0.044 0.000 1.077 10 L CA 1.699 56.518 54.840 -0.036 0.000 0.766 10 L CB -0.367 41.650 42.059 -0.070 0.000 0.890 10 L HN 0.250 nan 8.230 nan 0.000 0.435 11 K N -0.509 119.864 120.400 -0.046 0.000 2.001 11 K HA -0.248 4.072 4.320 0.000 0.000 0.214 11 K C 2.324 178.908 176.600 -0.028 0.000 1.050 11 K CA 2.195 58.458 56.287 -0.041 0.000 0.934 11 K CB -0.265 32.216 32.500 -0.033 0.000 0.718 11 K HN 0.434 nan 8.250 nan 0.000 0.443 12 S N 0.472 116.161 115.700 -0.020 0.000 2.383 12 S HA -0.102 4.368 4.470 0.000 0.000 0.227 12 S C 2.009 176.600 174.600 -0.014 0.000 1.026 12 S CA 0.997 59.189 58.200 -0.014 0.000 0.981 12 S CB -0.382 62.812 63.200 -0.009 0.000 0.818 12 S HN 0.266 nan 8.310 nan 0.000 0.472 13 I N 1.444 122.005 120.570 -0.015 0.000 2.614 13 I HA -0.078 4.093 4.170 0.000 0.000 0.258 13 I C 2.521 178.628 176.117 -0.017 0.000 1.189 13 I CA 0.931 62.222 61.300 -0.014 0.000 1.462 13 I CB -0.113 37.881 38.000 -0.011 0.000 1.092 13 I HN 0.303 nan 8.210 nan 0.000 0.442 14 K N 0.333 120.720 120.400 -0.022 0.000 2.097 14 K HA -0.129 4.191 4.320 0.000 0.000 0.205 14 K C 1.869 178.458 176.600 -0.020 0.000 1.050 14 K CA 1.081 57.354 56.287 -0.024 0.000 0.938 14 K CB -0.135 32.345 32.500 -0.032 0.000 0.718 14 K HN 0.356 nan 8.250 nan 0.000 0.442 15 N N 1.090 119.780 118.700 -0.018 0.000 2.092 15 N HA -0.077 4.663 4.740 0.000 0.000 0.189 15 N C 1.917 177.419 175.510 -0.012 0.000 1.040 15 N CA 1.077 54.118 53.050 -0.015 0.000 0.845 15 N CB -0.095 38.384 38.487 -0.014 0.000 1.017 15 N HN 0.090 nan 8.380 nan 0.000 0.426 16 I N 1.771 122.334 120.570 -0.012 0.000 2.315 16 I HA -0.290 3.880 4.170 0.000 0.000 0.251 16 I C 2.740 178.850 176.117 -0.011 0.000 1.125 16 I CA 1.073 62.366 61.300 -0.011 0.000 1.392 16 I CB -0.288 37.706 38.000 -0.010 0.000 1.065 16 I HN 0.302 nan 8.210 nan 0.000 0.424 17 Q N 1.801 121.594 119.800 -0.012 0.000 2.046 17 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 17 Q C 2.036 178.029 176.000 -0.011 0.000 0.975 17 Q CA 1.602 57.398 55.803 -0.012 0.000 0.836 17 Q CB -0.020 28.710 28.738 -0.013 0.000 0.896 17 Q HN 0.478 nan 8.270 nan 0.000 0.428 18 K N 0.091 120.484 120.400 -0.012 0.000 2.148 18 K HA -0.051 4.269 4.320 0.000 0.000 0.204 18 K C 2.302 178.896 176.600 -0.009 0.000 1.050 18 K CA 0.973 57.254 56.287 -0.010 0.000 0.942 18 K CB -0.042 32.452 32.500 -0.011 0.000 0.724 18 K HN 0.265 nan 8.250 nan 0.000 0.446 19 I N 0.656 121.220 120.570 -0.009 0.000 2.090 19 I HA -0.285 3.885 4.170 0.000 0.000 0.236 19 I C 2.356 178.468 176.117 -0.008 0.000 1.064 19 I CA 1.367 62.662 61.300 -0.008 0.000 1.324 19 I CB -0.643 37.353 38.000 -0.008 0.000 1.044 19 I HN 0.116 nan 8.210 nan 0.000 0.399 20 T N 0.704 115.252 114.554 -0.010 0.000 2.653 20 T HA -0.309 4.041 4.350 0.000 0.000 0.268 20 T C 1.933 176.627 174.700 -0.011 0.000 1.035 20 T CA 2.083 64.176 62.100 -0.012 0.000 1.154 20 T CB -0.294 68.566 68.868 -0.013 0.000 0.862 20 T HN 0.308 nan 8.240 nan 0.000 0.441 21 K N 0.627 121.021 120.400 -0.010 0.000 2.063 21 K HA -0.123 4.197 4.320 0.000 0.000 0.208 21 K C 2.590 179.186 176.600 -0.006 0.000 1.048 21 K CA 1.771 58.052 56.287 -0.009 0.000 0.928 21 K CB -0.337 32.158 32.500 -0.008 0.000 0.713 21 K HN 0.328 nan 8.250 nan 0.000 0.442 22 S N 0.374 116.071 115.700 -0.006 0.000 2.383 22 S HA -0.126 4.344 4.470 0.000 0.000 0.227 22 S C 2.009 176.608 174.600 -0.002 0.000 1.026 22 S CA 1.142 59.340 58.200 -0.003 0.000 0.981 22 S CB -0.213 62.985 63.200 -0.003 0.000 0.818 22 S HN 0.380 nan 8.310 nan 0.000 0.472 23 M N 1.150 120.747 119.600 -0.004 0.000 2.296 23 M HA -0.054 4.426 4.480 0.000 0.000 0.265 23 M C 2.416 178.714 176.300 -0.004 0.000 1.064 23 M CA 1.461 56.759 55.300 -0.004 0.000 1.109 23 M CB -0.377 32.218 32.600 -0.007 0.000 1.396 23 M HN 0.467 nan 8.290 nan 0.000 0.430 24 K N 1.225 121.621 120.400 -0.007 0.000 2.031 24 K HA -0.082 4.238 4.320 0.000 0.000 0.205 24 K C 1.844 178.447 176.600 0.005 0.000 1.049 24 K CA 1.166 57.449 56.287 -0.007 0.000 0.939 24 K CB -0.096 32.396 32.500 -0.012 0.000 0.717 24 K HN 0.261 nan 8.250 nan 0.000 0.438 25 M N 1.095 120.699 119.600 0.006 0.000 2.195 25 M HA -0.171 4.309 4.480 0.000 0.000 0.260 25 M C 2.139 178.451 176.300 0.019 0.000 1.066 25 M CA 1.317 56.624 55.300 0.013 0.000 1.089 25 M CB -0.120 32.485 32.600 0.008 0.000 1.377 25 M HN 0.022 nan 8.290 nan 0.000 0.411 26 V N 0.006 119.929 119.914 0.014 0.000 2.283 26 V HA -0.199 3.921 4.120 0.000 0.000 0.243 26 V C 2.587 178.698 176.094 0.029 0.000 1.039 26 V CA 1.914 64.224 62.300 0.017 0.000 1.016 26 V CB -1.195 30.634 31.823 0.011 0.000 0.650 26 V HN 0.515 nan 8.190 nan 0.000 0.449 27 A N 0.057 122.891 122.820 0.024 0.000 1.986 27 A HA -0.197 4.123 4.320 0.000 0.000 0.220 27 A C 2.366 179.996 177.584 0.076 0.000 1.171 27 A CA 2.346 54.401 52.037 0.031 0.000 0.640 27 A CB -0.715 18.284 19.000 -0.002 0.000 0.811 27 A HN 0.596 nan 8.150 nan 0.000 0.451 28 A N -0.284 122.582 122.820 0.076 0.000 1.872 28 A HA 0.243 4.564 4.320 0.000 0.000 0.214 28 A C 2.522 180.191 177.584 0.140 0.000 1.187 28 A CA 1.902 54.025 52.037 0.143 0.000 0.614 28 A CB -1.139 17.919 19.000 0.097 0.000 0.826 28 A HN 1.077 nan 8.150 nan 0.000 0.442 29 A N 0.468 123.331 122.820 0.071 0.000 1.852 29 A HA -0.268 4.052 4.320 0.000 0.000 0.217 29 A C 2.100 179.703 177.584 0.032 0.000 1.215 29 A CA 2.138 54.197 52.037 0.037 0.000 0.641 29 A CB -0.730 18.284 19.000 0.022 0.000 0.838 29 A HN 0.526 nan 8.150 nan 0.000 0.450 30 K N -1.765 118.663 120.400 0.046 0.000 2.074 30 K HA -0.224 4.096 4.320 0.000 0.000 0.209 30 K C 1.978 178.612 176.600 0.058 0.000 1.048 30 K CA 1.895 58.205 56.287 0.040 0.000 0.926 30 K CB -0.474 32.051 32.500 0.043 0.000 0.713 30 K HN 0.686 nan 8.250 nan 0.000 0.444 31 Y N 1.522 121.808 120.300 -0.023 0.000 2.421 31 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 31 Y C 2.048 177.933 175.900 -0.024 0.000 1.136 31 Y CA 0.682 58.766 58.100 -0.026 0.000 1.255 31 Y CB -0.238 38.207 38.460 -0.025 0.000 0.991 31 Y HN 0.049 nan 8.280 nan 0.000 0.552 32 A N 1.258 123.945 122.820 -0.221 0.000 1.832 32 A HA -0.155 4.165 4.320 0.000 0.000 0.214 32 A C 2.326 179.768 177.584 -0.237 0.000 1.200 32 A CA 1.708 53.570 52.037 -0.292 0.000 0.610 32 A CB -0.688 18.235 19.000 -0.128 0.000 0.842 32 A HN 0.510 nan 8.150 nan 0.000 0.444 33 R N -0.212 120.211 120.500 -0.128 0.000 2.133 33 R HA -0.256 4.084 4.340 0.000 0.000 0.245 33 R C 2.403 178.638 176.300 -0.108 0.000 1.137 33 R CA 1.633 57.679 56.100 -0.091 0.000 0.947 33 R CB -0.831 29.438 30.300 -0.052 0.000 0.865 33 R HN 0.520 nan 8.270 nan 0.000 0.437 34 A N 1.237 123.988 122.820 -0.115 0.000 1.908 34 A HA -0.248 4.072 4.320 0.000 0.000 0.218 34 A C 2.098 179.598 177.584 -0.141 0.000 1.181 34 A CA 1.717 53.693 52.037 -0.102 0.000 0.627 34 A CB -0.521 18.460 19.000 -0.032 0.000 0.818 34 A HN 0.481 nan 8.150 nan 0.000 0.445 35 E N -0.630 119.416 120.200 -0.257 0.000 2.204 35 E HA -0.197 4.153 4.350 0.000 0.000 0.195 35 E C 2.186 178.704 176.600 -0.136 0.000 0.990 35 E CA 1.051 57.315 56.400 -0.227 0.000 0.821 35 E CB 0.001 29.479 29.700 -0.370 0.000 0.750 35 E HN 0.644 nan 8.360 nan 0.000 0.477 36 R N 0.168 120.591 120.500 -0.128 0.000 2.052 36 R HA -0.005 4.335 4.340 0.000 0.000 0.226 36 R C 2.352 178.618 176.300 -0.057 0.000 1.145 36 R CA 1.180 57.232 56.100 -0.080 0.000 0.952 36 R CB -0.200 30.056 30.300 -0.073 0.000 0.847 36 R HN 0.127 nan 8.270 nan 0.000 0.431 37 E N 0.837 120.999 120.200 -0.063 0.000 2.209 37 E HA -0.223 4.127 4.350 0.000 0.000 0.196 37 E C 1.933 178.496 176.600 -0.062 0.000 0.993 37 E CA 0.935 57.304 56.400 -0.051 0.000 0.819 37 E CB -0.063 29.603 29.700 -0.057 0.000 0.745 37 E HN 0.100 nan 8.360 nan 0.000 0.477 38 L N 1.712 122.890 121.223 -0.076 0.000 2.017 38 L HA -0.218 4.122 4.340 0.000 0.000 0.208 38 L C 1.915 178.767 176.870 -0.030 0.000 1.073 38 L CA 1.798 56.593 54.840 -0.076 0.000 0.745 38 L CB -0.320 41.697 42.059 -0.070 0.000 0.894 38 L HN -0.128 nan 8.230 nan 0.000 0.432 39 K N 0.190 120.580 120.400 -0.018 0.000 2.023 39 K HA -0.235 4.085 4.320 0.000 0.000 0.227 39 K C 0.275 176.902 176.600 0.044 0.000 1.054 39 K CA 2.604 58.898 56.287 0.012 0.000 0.977 39 K CB -2.663 29.840 32.500 0.005 0.000 0.733 39 K HN 0.402 nan 8.250 nan 0.000 0.451 40 P HA -0.030 nan 4.420 nan 0.000 0.216 40 P C 1.301 178.647 177.300 0.076 0.000 1.153 40 P CA 1.672 64.818 63.100 0.077 0.000 0.844 40 P CB -0.130 31.603 31.700 0.055 0.000 0.787 41 A N 0.154 122.975 122.820 0.002 0.000 2.076 41 A HA -0.215 4.105 4.320 0.000 0.000 0.220 41 A C 2.175 179.878 177.584 0.199 0.000 1.160 41 A CA 1.400 53.441 52.037 0.007 0.000 0.653 41 A CB -0.988 17.993 19.000 -0.031 0.000 0.801 41 A HN 0.127 nan 8.150 nan 0.000 0.455 42 R N -0.926 119.694 120.500 0.200 0.000 2.153 42 R HA 0.040 4.380 4.340 0.000 0.000 0.218 42 R C 0.551 177.032 176.300 0.301 0.000 1.072 42 R CA 0.834 57.116 56.100 0.303 0.000 0.990 42 R CB -0.225 30.197 30.300 0.203 0.000 0.889 42 R HN 0.287 nan 8.270 nan 0.000 0.452 43 V N 2.169 122.256 119.914 0.287 0.000 3.102 43 V HA 0.019 4.139 4.120 0.000 0.000 0.371 43 V C -0.816 175.507 176.094 0.382 0.000 1.414 43 V CA 0.743 63.201 62.300 0.263 0.000 1.565 43 V CB -1.317 30.621 31.823 0.191 0.000 1.273 43 V HN 0.163 nan 8.190 nan 0.000 0.478 78 C N 1.734 120.927 119.300 -0.179 0.000 2.548 78 C HA 0.792 5.252 4.460 0.000 0.000 0.297 78 C C 1.643 176.527 174.990 -0.176 0.000 1.422 78 C CA 0.601 59.518 59.018 -0.169 0.000 1.785 78 C CB -1.083 26.555 27.740 -0.170 0.000 2.593 78 C HN 1.303 nan 8.230 nan 0.000 0.545 79 G N 1.298 110.010 108.800 -0.148 0.000 2.512 79 G HA2 0.018 3.978 3.960 0.000 0.000 0.240 79 G HA3 0.018 3.978 3.960 0.000 0.000 0.240 79 G C 0.332 175.149 174.900 -0.139 0.000 1.246 79 G CA 0.097 45.124 45.100 -0.121 0.000 0.919 79 G HN 1.076 nan 8.290 nan 0.000 0.577 80 A N -0.176 122.580 122.820 -0.108 0.000 2.833 80 A HA 0.635 4.955 4.320 0.000 0.000 0.293 80 A C 1.826 179.358 177.584 -0.087 0.000 1.338 80 A CA 0.559 52.541 52.037 -0.092 0.000 0.959 80 A CB -0.416 18.549 19.000 -0.058 0.000 1.094 80 A HN 0.631 nan 8.150 nan 0.000 0.569 81 I N 0.121 120.609 120.570 -0.136 0.000 2.055 81 I HA -0.239 3.931 4.170 0.000 0.000 0.228 81 I C 2.227 178.363 176.117 0.033 0.000 1.050 81 I CA 1.908 63.170 61.300 -0.064 0.000 1.326 81 I CB -1.664 36.303 38.000 -0.055 0.000 1.077 81 I HN 0.642 nan 8.210 nan 0.000 0.392 82 H N 0.856 119.916 119.070 -0.017 0.000 2.466 82 H HA -0.154 4.402 4.556 0.000 0.000 0.297 82 H C 2.406 177.728 175.328 -0.010 0.000 1.113 82 H CA 1.450 57.490 56.048 -0.013 0.000 1.273 82 H CB -0.235 29.520 29.762 -0.011 0.000 1.371 82 H HN 0.466 nan 8.280 nan 0.000 0.528 83 S N 0.153 115.888 115.700 0.059 0.000 2.362 83 S HA -0.120 4.350 4.470 0.000 0.000 0.221 83 S C 2.294 176.907 174.600 0.022 0.000 1.032 83 S CA 0.792 59.009 58.200 0.030 0.000 0.973 83 S CB -0.298 62.901 63.200 -0.002 0.000 0.849 83 S HN 0.257 nan 8.310 nan 0.000 0.465 84 S N 1.804 117.510 115.700 0.010 0.000 2.372 84 S HA -0.144 4.326 4.470 0.000 0.000 0.227 84 S C 2.155 176.766 174.600 0.017 0.000 1.044 84 S CA 1.690 59.895 58.200 0.007 0.000 1.050 84 S CB -0.952 62.246 63.200 -0.002 0.000 0.901 84 S HN 0.765 nan 8.310 nan 0.000 0.447 85 V N 0.753 120.684 119.914 0.029 0.000 2.307 85 V HA -0.031 4.089 4.120 0.000 0.000 0.245 85 V C 2.298 178.407 176.094 0.026 0.000 1.045 85 V CA 1.616 63.932 62.300 0.028 0.000 1.024 85 V CB -1.480 30.362 31.823 0.033 0.000 0.651 85 V HN 0.408 nan 8.190 nan 0.000 0.449 86 A N 0.842 123.682 122.820 0.033 0.000 1.884 86 A HA -0.302 4.018 4.320 0.000 0.000 0.219 86 A C 2.307 179.902 177.584 0.019 0.000 1.197 86 A CA 2.816 54.869 52.037 0.027 0.000 0.637 86 A CB -0.809 18.212 19.000 0.036 0.000 0.827 86 A HN 0.676 nan 8.150 nan 0.000 0.450 87 K N -1.175 119.235 120.400 0.016 0.000 1.985 87 K HA -0.192 4.128 4.320 0.000 0.000 0.210 87 K C 2.329 178.936 176.600 0.011 0.000 1.047 87 K CA 1.706 58.000 56.287 0.011 0.000 0.932 87 K CB -0.215 32.290 32.500 0.008 0.000 0.716 87 K HN 0.605 nan 8.250 nan 0.000 0.439 88 Q N 0.490 120.297 119.800 0.012 0.000 2.541 88 Q HA -0.050 4.290 4.340 0.000 0.000 0.215 88 Q C 1.698 177.705 176.000 0.013 0.000 0.977 88 Q CA 0.537 56.347 55.803 0.012 0.000 0.934 88 Q CB 0.089 28.835 28.738 0.013 0.000 0.988 88 Q HN 0.284 nan 8.270 nan 0.000 0.521 89 M N -0.741 118.868 119.600 0.013 0.000 2.506 89 M HA 0.064 4.544 4.480 0.000 0.000 0.260 89 M C 0.097 176.404 176.300 0.011 0.000 1.104 89 M CA 0.677 55.984 55.300 0.013 0.000 1.112 89 M CB 0.476 33.084 32.600 0.013 0.000 1.401 89 M HN -0.153 nan 8.290 nan 0.000 0.473 210 A N 3.111 125.961 122.820 0.050 0.000 2.084 210 A HA -0.220 4.100 4.320 0.000 0.000 0.221 210 A C 1.832 179.483 177.584 0.112 0.000 1.161 210 A CA 1.940 54.022 52.037 0.075 0.000 0.653 210 A CB -0.683 18.352 19.000 0.060 0.000 0.802 210 A HN 0.921 nan 8.150 nan 0.000 0.457 211 N N -0.027 118.729 118.700 0.094 0.000 2.334 211 N HA -0.179 4.561 4.740 0.000 0.000 0.187 211 N C 1.336 176.969 175.510 0.204 0.000 1.016 211 N CA 1.668 54.796 53.050 0.130 0.000 0.879 211 N CB -0.162 38.364 38.487 0.064 0.000 0.965 211 N HN 0.407 nan 8.380 nan 0.000 0.438 212 I N 0.851 121.512 120.570 0.152 0.000 2.867 212 I HA -0.037 4.133 4.170 0.000 0.000 0.265 212 I C 2.221 178.478 176.117 0.232 0.000 1.162 212 I CA 0.095 61.499 61.300 0.174 0.000 1.471 212 I CB -0.659 37.391 38.000 0.083 0.000 1.123 212 I HN 0.081 nan 8.210 nan 0.000 0.440 213 I N 0.657 121.336 120.570 0.181 0.000 2.127 213 I HA -0.343 3.827 4.170 0.000 0.000 0.241 213 I C 2.679 178.908 176.117 0.187 0.000 1.075 213 I CA 1.743 63.137 61.300 0.155 0.000 1.334 213 I CB -1.382 36.689 38.000 0.117 0.000 1.040 213 I HN 0.248 nan 8.210 nan 0.000 0.405 214 Y N 0.688 121.042 120.300 0.089 0.000 2.256 214 Y HA -0.331 4.219 4.550 0.000 0.000 0.288 214 Y C 2.661 178.610 175.900 0.083 0.000 1.155 214 Y CA 1.587 59.724 58.100 0.062 0.000 1.203 214 Y CB -0.741 37.745 38.460 0.043 0.000 0.980 214 Y HN 0.209 nan 8.280 nan 0.000 0.530 215 Y N 0.331 120.697 120.300 0.109 0.000 2.062 215 Y HA -0.234 4.316 4.550 0.000 0.000 0.272 215 Y C 2.999 178.865 175.900 -0.057 0.000 1.117 215 Y CA 2.289 60.399 58.100 0.017 0.000 1.095 215 Y CB -1.258 37.264 38.460 0.102 0.000 0.985 215 Y HN 0.143 nan 8.280 nan 0.000 0.479 216 S N -0.303 115.417 115.700 0.034 0.000 2.423 216 S HA -0.204 4.266 4.470 0.000 0.000 0.238 216 S C 1.844 176.362 174.600 -0.137 0.000 1.028 216 S CA 1.557 59.710 58.200 -0.080 0.000 1.000 216 S CB -0.627 62.608 63.200 0.057 0.000 0.797 216 S HN 0.366 nan 8.310 nan 0.000 0.487 217 L N 1.646 122.796 121.223 -0.123 0.000 1.993 217 L HA 0.109 4.449 4.340 0.000 0.000 0.206 217 L C 2.401 179.129 176.870 -0.238 0.000 1.074 217 L CA 1.665 56.418 54.840 -0.145 0.000 0.746 217 L CB -0.674 41.320 42.059 -0.107 0.000 0.896 217 L HN 0.075 nan 8.230 nan 0.000 0.435 218 K N -0.076 120.090 120.400 -0.389 0.000 2.362 218 K HA -0.176 4.144 4.320 0.000 0.000 0.202 218 K C 1.765 178.172 176.600 -0.323 0.000 1.045 218 K CA 0.938 56.958 56.287 -0.444 0.000 0.936 218 K CB 0.007 32.064 32.500 -0.739 0.000 0.747 218 K HN 0.443 nan 8.250 nan 0.000 0.467 219 E N -0.434 119.565 120.200 -0.335 0.000 2.110 219 E HA -0.017 4.333 4.350 0.000 0.000 0.193 219 E C 1.774 178.275 176.600 -0.165 0.000 0.950 219 E CA 0.306 56.538 56.400 -0.280 0.000 0.840 219 E CB -0.261 29.198 29.700 -0.402 0.000 0.809 219 E HN 0.011 nan 8.360 nan 0.000 0.465 220 S N 0.834 116.444 115.700 -0.149 0.000 2.528 220 S HA -0.122 4.348 4.470 0.000 0.000 0.244 220 S C 1.906 176.471 174.600 -0.058 0.000 0.982 220 S CA 1.738 59.888 58.200 -0.083 0.000 0.953 220 S CB -0.225 62.939 63.200 -0.060 0.000 0.754 220 S HN 0.453 nan 8.310 nan 0.000 0.529 221 T N -2.808 111.701 114.554 -0.074 0.000 3.023 221 T HA 0.058 4.408 4.350 0.000 0.000 0.249 221 T C 1.726 176.421 174.700 -0.009 0.000 1.050 221 T CA 0.951 63.026 62.100 -0.042 0.000 1.088 221 T CB -0.530 68.307 68.868 -0.052 0.000 0.946 221 T HN 0.287 nan 8.240 nan 0.000 0.480 222 T N 2.264 116.808 114.554 -0.016 0.000 2.737 222 T HA -0.034 4.316 4.350 0.000 0.000 0.265 222 T C 2.317 177.047 174.700 0.049 0.000 1.038 222 T CA 1.617 63.757 62.100 0.066 0.000 1.144 222 T CB -0.657 68.245 68.868 0.057 0.000 0.866 222 T HN 0.424 nan 8.240 nan 0.000 0.434 223 S N 0.997 116.691 115.700 -0.010 0.000 2.383 223 S HA -0.123 4.347 4.470 0.000 0.000 0.229 223 S C 2.005 176.577 174.600 -0.047 0.000 1.030 223 S CA 1.006 59.184 58.200 -0.036 0.000 1.002 223 S CB -0.237 62.939 63.200 -0.041 0.000 0.829 223 S HN 0.520 nan 8.310 nan 0.000 0.467 224 E N 0.900 121.085 120.200 -0.026 0.000 2.008 224 E HA -0.121 4.229 4.350 0.000 0.000 0.191 224 E C 1.964 178.545 176.600 -0.031 0.000 0.986 224 E CA 0.790 57.179 56.400 -0.019 0.000 0.807 224 E CB -0.081 29.626 29.700 0.011 0.000 0.766 224 E HN 0.298 nan 8.360 nan 0.000 0.450 225 Q N 0.354 120.151 119.800 -0.004 0.000 2.376 225 Q HA -0.102 4.238 4.340 0.000 0.000 0.211 225 Q C 2.087 178.036 176.000 -0.085 0.000 0.986 225 Q CA 0.789 56.596 55.803 0.006 0.000 0.886 225 Q CB -0.184 28.605 28.738 0.086 0.000 0.927 225 Q HN 0.119 nan 8.270 nan 0.000 0.457 226 S N 0.511 116.110 115.700 -0.169 0.000 2.348 226 S HA 0.010 4.480 4.470 0.000 0.000 0.219 226 S C 1.978 176.431 174.600 -0.245 0.000 1.033 226 S CA 0.764 58.729 58.200 -0.391 0.000 0.974 226 S CB -0.119 62.862 63.200 -0.365 0.000 0.868 226 S HN 0.533 nan 8.310 nan 0.000 0.459 227 A N 2.183 124.909 122.820 -0.156 0.000 1.883 227 A HA -0.194 4.126 4.320 0.000 0.000 0.217 227 A C 2.046 179.568 177.584 -0.103 0.000 1.186 227 A CA 2.033 54.000 52.037 -0.118 0.000 0.624 227 A CB -0.689 18.254 19.000 -0.095 0.000 0.822 227 A HN 0.489 nan 8.150 nan 0.000 0.444 228 R N -0.917 119.532 120.500 -0.086 0.000 2.091 228 R HA -0.156 4.184 4.340 0.000 0.000 0.238 228 R C 2.250 178.509 176.300 -0.068 0.000 1.136 228 R CA 1.857 57.918 56.100 -0.065 0.000 0.959 228 R CB -0.401 29.875 30.300 -0.040 0.000 0.856 228 R HN 0.584 nan 8.270 nan 0.000 0.437 229 M N 0.260 119.809 119.600 -0.086 0.000 2.255 229 M HA -0.235 4.245 4.480 0.000 0.000 0.260 229 M C 1.859 178.110 176.300 -0.081 0.000 1.069 229 M CA 2.688 57.937 55.300 -0.086 0.000 1.089 229 M CB -0.436 32.085 32.600 -0.132 0.000 1.269 229 M HN 0.269 nan 8.290 nan 0.000 0.434 230 T N 0.977 115.467 114.554 -0.106 0.000 2.665 230 T HA -0.182 4.168 4.350 0.000 0.000 0.268 230 T C 1.728 176.390 174.700 -0.063 0.000 1.035 230 T CA 1.809 63.858 62.100 -0.084 0.000 1.151 230 T CB -0.674 68.137 68.868 -0.095 0.000 0.862 230 T HN 0.632 nan 8.240 nan 0.000 0.438 231 A N 2.126 124.907 122.820 -0.066 0.000 1.873 231 A HA -0.156 4.164 4.320 0.000 0.000 0.218 231 A C 2.254 179.812 177.584 -0.044 0.000 1.193 231 A CA 1.903 53.907 52.037 -0.055 0.000 0.629 231 A CB -0.656 18.307 19.000 -0.062 0.000 0.826 231 A HN 0.359 nan 8.150 nan 0.000 0.447 232 M N -0.373 119.202 119.600 -0.042 0.000 2.460 232 M HA -0.096 4.384 4.480 0.000 0.000 0.263 232 M C 1.530 177.814 176.300 -0.028 0.000 1.071 232 M CA 1.587 56.868 55.300 -0.031 0.000 1.096 232 M CB -1.566 31.018 32.600 -0.026 0.000 1.408 232 M HN 0.666 nan 8.290 nan 0.000 0.463 233 D N 0.747 121.127 120.400 -0.033 0.000 2.123 233 D HA -0.132 4.508 4.640 0.000 0.000 0.200 233 D C 1.561 177.846 176.300 -0.025 0.000 0.976 233 D CA 1.154 55.137 54.000 -0.028 0.000 0.831 233 D CB 0.175 40.956 40.800 -0.032 0.000 0.974 233 D HN 0.236 nan 8.370 nan 0.000 0.469 234 N N 0.283 118.966 118.700 -0.028 0.000 2.354 234 N HA -0.013 4.727 4.740 0.000 0.000 0.179 234 N C 1.659 177.156 175.510 -0.022 0.000 1.021 234 N CA 0.895 53.930 53.050 -0.024 0.000 0.887 234 N CB -0.255 38.216 38.487 -0.027 0.000 0.974 234 N HN 0.267 nan 8.380 nan 0.000 0.437 235 A N 1.333 124.139 122.820 -0.023 0.000 1.877 235 A HA -0.132 4.188 4.320 0.000 0.000 0.216 235 A C 2.380 179.954 177.584 -0.016 0.000 1.186 235 A CA 1.994 54.020 52.037 -0.020 0.000 0.620 235 A CB -0.693 18.294 19.000 -0.021 0.000 0.822 235 A HN 0.421 nan 8.150 nan 0.000 0.443 236 S N -0.203 115.487 115.700 -0.016 0.000 2.453 236 S HA -0.059 4.411 4.470 0.000 0.000 0.231 236 S C 1.672 176.264 174.600 -0.013 0.000 1.005 236 S CA 1.168 59.360 58.200 -0.014 0.000 0.949 236 S CB -0.191 63.002 63.200 -0.013 0.000 0.774 236 S HN 0.606 nan 8.310 nan 0.000 0.510 237 K N 1.464 121.856 120.400 -0.014 0.000 2.148 237 K HA 0.069 4.389 4.320 0.000 0.000 0.204 237 K C 1.634 178.227 176.600 -0.011 0.000 1.050 237 K CA 1.100 57.380 56.287 -0.012 0.000 0.942 237 K CB -0.163 32.329 32.500 -0.013 0.000 0.724 237 K HN 0.263 nan 8.250 nan 0.000 0.446 238 N N 0.842 119.535 118.700 -0.012 0.000 2.171 238 N HA -0.073 4.667 4.740 0.000 0.000 0.184 238 N C 1.658 177.162 175.510 -0.009 0.000 1.021 238 N CA 1.184 54.228 53.050 -0.010 0.000 0.854 238 N CB -0.248 38.232 38.487 -0.012 0.000 0.994 238 N HN 0.136 nan 8.380 nan 0.000 0.426 239 A N 0.324 123.138 122.820 -0.010 0.000 1.933 239 A HA -0.064 4.256 4.320 0.000 0.000 0.218 239 A C 2.495 180.074 177.584 -0.009 0.000 1.175 239 A CA 1.595 53.627 52.037 -0.010 0.000 0.628 239 A CB -0.682 18.311 19.000 -0.011 0.000 0.814 239 A HN 0.228 nan 8.150 nan 0.000 0.444 240 S N -0.446 115.249 115.700 -0.009 0.000 2.355 240 S HA -0.142 4.328 4.470 0.000 0.000 0.222 240 S C 1.838 176.435 174.600 -0.006 0.000 1.031 240 S CA 1.329 59.524 58.200 -0.008 0.000 0.993 240 S CB -0.312 62.883 63.200 -0.008 0.000 0.859 240 S HN 0.669 nan 8.310 nan 0.000 0.453 241 E N 0.329 120.526 120.200 -0.005 0.000 2.209 241 E HA -0.163 4.187 4.350 0.000 0.000 0.196 241 E C 1.922 178.521 176.600 -0.000 0.000 0.993 241 E CA 0.878 57.277 56.400 -0.003 0.000 0.819 241 E CB -0.157 29.541 29.700 -0.003 0.000 0.745 241 E HN 0.480 nan 8.360 nan 0.000 0.477 242 M N 0.230 119.829 119.600 -0.002 0.000 2.248 242 M HA -0.036 4.444 4.480 0.000 0.000 0.265 242 M C 2.031 178.332 176.300 0.001 0.000 1.079 242 M CA 1.032 56.333 55.300 0.001 0.000 1.150 242 M CB 0.214 32.813 32.600 -0.001 0.000 1.366 242 M HN 0.007 nan 8.290 nan 0.000 0.433 243 I N 0.287 120.855 120.570 -0.004 0.000 2.361 243 I HA -0.289 3.881 4.170 0.000 0.000 0.251 243 I C 1.357 177.473 176.117 -0.003 0.000 1.133 243 I CA 0.934 62.229 61.300 -0.009 0.000 1.413 243 I CB -0.730 37.261 38.000 -0.016 0.000 1.073 243 I HN 0.293 nan 8.210 nan 0.000 0.424 244 D N 0.899 121.299 120.400 0.001 0.000 2.162 244 D HA -0.135 4.505 4.640 0.000 0.000 0.203 244 D C 2.079 178.388 176.300 0.014 0.000 0.967 244 D CA 0.995 54.998 54.000 0.006 0.000 0.840 244 D CB -0.066 40.736 40.800 0.003 0.000 0.972 244 D HN 0.252 nan 8.370 nan 0.000 0.482 245 K N 0.436 120.845 120.400 0.014 0.000 2.057 245 K HA 0.012 4.332 4.320 0.000 0.000 0.206 245 K C 2.216 178.835 176.600 0.033 0.000 1.050 245 K CA 0.488 56.787 56.287 0.020 0.000 0.935 245 K CB -0.063 32.445 32.500 0.014 0.000 0.715 245 K HN 0.010 nan 8.250 nan 0.000 0.439 246 L N 0.193 121.436 121.223 0.033 0.000 2.093 246 L HA -0.157 4.183 4.340 0.000 0.000 0.208 246 L C 2.168 179.091 176.870 0.089 0.000 1.085 246 L CA 1.229 56.101 54.840 0.054 0.000 0.755 246 L CB -0.336 41.746 42.059 0.038 0.000 0.904 246 L HN 0.266 nan 8.230 nan 0.000 0.435 247 T N 0.199 114.791 114.554 0.063 0.000 2.759 247 T HA -0.191 4.159 4.350 0.000 0.000 0.269 247 T C 1.894 176.685 174.700 0.152 0.000 1.042 247 T CA 1.239 63.395 62.100 0.093 0.000 1.140 247 T CB -0.203 68.688 68.868 0.037 0.000 0.864 247 T HN 0.217 nan 8.240 nan 0.000 0.455 248 L N 0.590 121.869 121.223 0.093 0.000 2.056 248 L HA -0.096 4.244 4.340 0.000 0.000 0.207 248 L C 2.895 179.810 176.870 0.074 0.000 1.078 248 L CA 1.194 56.078 54.840 0.074 0.000 0.749 248 L CB -1.070 41.015 42.059 0.043 0.000 0.901 248 L HN 0.262 nan 8.230 nan 0.000 0.433 249 T N -0.276 114.326 114.554 0.080 0.000 2.821 249 T HA -0.186 4.164 4.350 0.000 0.000 0.267 249 T C 1.537 176.273 174.700 0.060 0.000 1.046 249 T CA 1.216 63.350 62.100 0.057 0.000 1.139 249 T CB -0.337 68.565 68.868 0.057 0.000 0.871 249 T HN 0.203 nan 8.240 nan 0.000 0.454 250 F N 3.110 123.059 119.950 -0.002 0.000 2.010 250 F HA -0.171 4.356 4.527 0.000 0.000 0.296 250 F C 2.226 178.025 175.800 -0.002 0.000 1.146 250 F CA 1.454 59.453 58.000 -0.002 0.000 1.181 250 F CB -0.460 38.538 39.000 -0.002 0.000 0.965 250 F HN 0.022 nan 8.300 nan 0.000 0.480 251 N N 0.644 119.436 118.700 0.153 0.000 2.192 251 N HA -0.193 4.547 4.740 0.000 0.000 0.188 251 N C 1.862 177.330 175.510 -0.070 0.000 1.013 251 N CA 1.539 54.615 53.050 0.043 0.000 0.863 251 N CB -0.412 38.160 38.487 0.142 0.000 0.990 251 N HN 0.447 nan 8.380 nan 0.000 0.430 252 R N 0.034 120.502 120.500 -0.054 0.000 2.075 252 R HA 0.006 4.346 4.340 0.000 0.000 0.232 252 R C 2.152 178.385 176.300 -0.112 0.000 1.126 252 R CA 1.408 57.472 56.100 -0.061 0.000 0.963 252 R CB -0.431 29.849 30.300 -0.034 0.000 0.858 252 R HN 0.168 nan 8.270 nan 0.000 0.435 253 T N 0.787 115.237 114.554 -0.173 0.000 2.777 253 T HA -0.127 4.223 4.350 0.000 0.000 0.266 253 T C 1.741 176.283 174.700 -0.263 0.000 1.040 253 T CA 0.985 62.962 62.100 -0.204 0.000 1.141 253 T CB -0.153 68.572 68.868 -0.238 0.000 0.868 253 T HN 0.260 nan 8.240 nan 0.000 0.444 254 R N 1.103 121.351 120.500 -0.419 0.000 2.094 254 R HA -0.189 4.151 4.340 0.000 0.000 0.239 254 R C 2.363 178.555 176.300 -0.179 0.000 1.137 254 R CA 1.859 57.727 56.100 -0.386 0.000 0.943 254 R CB -0.253 29.772 30.300 -0.458 0.000 0.850 254 R HN 0.513 nan 8.270 nan 0.000 0.433 255 Q N -0.354 119.366 119.800 -0.133 0.000 2.020 255 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 255 Q C 2.254 178.213 176.000 -0.068 0.000 0.982 255 Q CA 1.667 57.425 55.803 -0.075 0.000 0.838 255 Q CB -0.213 28.495 28.738 -0.051 0.000 0.899 255 Q HN 0.470 nan 8.270 nan 0.000 0.423 256 A N 0.602 123.376 122.820 -0.076 0.000 1.917 256 A HA -0.189 4.131 4.320 0.000 0.000 0.219 256 A C 2.387 179.935 177.584 -0.060 0.000 1.182 256 A CA 1.681 53.681 52.037 -0.061 0.000 0.633 256 A CB -0.957 18.006 19.000 -0.062 0.000 0.819 256 A HN 0.225 nan 8.150 nan 0.000 0.448 257 V N 0.671 120.537 119.914 -0.080 0.000 2.287 257 V HA -0.318 3.802 4.120 0.000 0.000 0.248 257 V C 2.446 178.511 176.094 -0.048 0.000 1.053 257 V CA 2.154 64.415 62.300 -0.066 0.000 1.027 257 V CB -0.777 30.997 31.823 -0.080 0.000 0.646 257 V HN 0.603 nan 8.190 nan 0.000 0.447 258 I N 0.074 120.614 120.570 -0.049 0.000 2.208 258 I HA -0.254 3.916 4.170 0.000 0.000 0.245 258 I C 2.485 178.587 176.117 -0.026 0.000 1.097 258 I CA 2.002 63.282 61.300 -0.033 0.000 1.363 258 I CB -1.058 36.925 38.000 -0.029 0.000 1.051 258 I HN 0.362 nan 8.210 nan 0.000 0.413 259 T N 0.614 115.151 114.554 -0.028 0.000 2.701 259 T HA -0.201 4.149 4.350 0.000 0.000 0.263 259 T C 1.939 176.627 174.700 -0.020 0.000 1.040 259 T CA 1.341 63.428 62.100 -0.022 0.000 1.147 259 T CB -0.242 68.613 68.868 -0.022 0.000 0.865 259 T HN 0.281 nan 8.240 nan 0.000 0.426 260 K N 1.008 121.394 120.400 -0.024 0.000 2.059 260 K HA -0.259 4.061 4.320 0.000 0.000 0.212 260 K C 2.367 178.957 176.600 -0.017 0.000 1.050 260 K CA 1.956 58.230 56.287 -0.021 0.000 0.927 260 K CB -0.137 32.348 32.500 -0.025 0.000 0.714 260 K HN 0.458 nan 8.250 nan 0.000 0.447 261 E N 0.152 120.341 120.200 -0.018 0.000 2.017 261 E HA -0.224 4.126 4.350 0.000 0.000 0.193 261 E C 2.102 178.695 176.600 -0.011 0.000 0.997 261 E CA 1.199 57.591 56.400 -0.014 0.000 0.804 261 E CB -0.140 29.551 29.700 -0.014 0.000 0.757 261 E HN 0.204 nan 8.360 nan 0.000 0.448 262 L N 1.445 122.661 121.223 -0.011 0.000 2.051 262 L HA -0.233 4.107 4.340 0.000 0.000 0.214 262 L C 2.235 179.100 176.870 -0.009 0.000 1.076 262 L CA 1.636 56.471 54.840 -0.009 0.000 0.758 262 L CB -0.526 41.527 42.059 -0.010 0.000 0.890 262 L HN 0.340 nan 8.230 nan 0.000 0.433 263 I N -1.204 119.360 120.570 -0.010 0.000 2.361 263 I HA -0.278 3.892 4.170 0.000 0.000 0.251 263 I C 2.286 178.398 176.117 -0.008 0.000 1.133 263 I CA 1.139 62.434 61.300 -0.009 0.000 1.413 263 I CB -0.427 37.567 38.000 -0.010 0.000 1.073 263 I HN 0.395 nan 8.210 nan 0.000 0.424 264 E N 1.101 121.296 120.200 -0.008 0.000 2.072 264 E HA -0.164 4.186 4.350 0.000 0.000 0.191 264 E C 2.313 178.910 176.600 -0.006 0.000 0.985 264 E CA 1.125 57.521 56.400 -0.007 0.000 0.801 264 E CB 0.013 29.708 29.700 -0.008 0.000 0.750 264 E HN 0.480 nan 8.360 nan 0.000 0.452 265 I N 1.003 121.569 120.570 -0.006 0.000 2.113 265 I HA -0.296 3.874 4.170 0.000 0.000 0.238 265 I C 2.477 178.591 176.117 -0.004 0.000 1.070 265 I CA 1.137 62.434 61.300 -0.005 0.000 1.332 265 I CB -0.338 37.659 38.000 -0.005 0.000 1.044 265 I HN 0.089 nan 8.210 nan 0.000 0.402 266 I N 0.452 121.019 120.570 -0.005 0.000 2.194 266 I HA -0.350 3.820 4.170 0.000 0.000 0.246 266 I C 2.701 178.815 176.117 -0.004 0.000 1.093 266 I CA 1.505 62.802 61.300 -0.004 0.000 1.355 266 I CB -0.266 37.731 38.000 -0.005 0.000 1.046 266 I HN 0.211 nan 8.210 nan 0.000 0.413 267 S N 0.452 116.149 115.700 -0.005 0.000 2.359 267 S HA -0.171 4.299 4.470 0.000 0.000 0.224 267 S C 2.074 176.672 174.600 -0.004 0.000 1.035 267 S CA 1.536 59.733 58.200 -0.004 0.000 1.018 267 S CB -0.812 62.385 63.200 -0.005 0.000 0.876 267 S HN 0.671 nan 8.310 nan 0.000 0.448 268 G N 0.936 109.734 108.800 -0.004 0.000 2.422 268 G HA2 0.020 3.980 3.960 0.000 0.000 0.218 268 G HA3 0.020 3.980 3.960 0.000 0.000 0.218 268 G C 1.510 176.408 174.900 -0.003 0.000 1.140 268 G CA 0.851 45.949 45.100 -0.003 0.000 0.775 268 G HN 0.570 nan 8.290 nan 0.000 0.545 269 A N 1.206 124.024 122.820 -0.003 0.000 1.898 269 A HA 0.330 4.650 4.320 0.000 0.000 0.216 269 A C 2.739 180.321 177.584 -0.002 0.000 1.181 269 A CA 2.022 54.057 52.037 -0.002 0.000 0.620 269 A CB -0.674 18.324 19.000 -0.002 0.000 0.819 269 A HN 0.738 nan 8.150 nan 0.000 0.442 270 A N -0.599 122.220 122.820 -0.003 0.000 2.121 270 A HA 0.329 4.649 4.320 0.000 0.000 0.218 270 A C 2.103 179.686 177.584 -0.002 0.000 1.154 270 A CA 1.464 53.499 52.037 -0.002 0.000 0.679 270 A CB -0.570 18.428 19.000 -0.003 0.000 0.795 270 A HN 1.001 nan 8.150 nan 0.000 0.458 271 A N -0.771 122.047 122.820 -0.002 0.000 2.251 271 A HA 0.480 4.800 4.320 0.000 0.000 0.209 271 A C 0.957 178.540 177.584 -0.002 0.000 1.187 271 A CA -0.215 51.821 52.037 -0.002 0.000 0.823 271 A CB -0.288 18.711 19.000 -0.002 0.000 0.846 271 A HN 0.439 nan 8.150 nan 0.000 0.486 272 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