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 1vq7_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 E N 1.134 121.304 120.200 -0.050 0.000 2.283 2 E HA 0.586 4.936 4.350 -0.000 0.000 0.278 2 E C -0.456 176.127 176.600 -0.029 0.000 1.027 2 E CA -0.240 56.133 56.400 -0.046 0.000 0.843 2 E CB 1.573 31.229 29.700 -0.074 0.000 1.062 2 E HN 0.585 nan 8.360 nan 0.000 0.401 3 A N 4.339 127.151 122.820 -0.013 0.000 2.613 3 A HA -0.102 4.218 4.320 -0.000 0.000 0.230 3 A C 0.898 178.482 177.584 0.001 0.000 1.051 3 A CA 0.321 52.358 52.037 -0.000 0.000 0.754 3 A CB 0.249 19.251 19.000 0.003 0.000 0.979 3 A HN 0.891 nan 8.150 nan 0.000 0.510 4 L N 1.735 122.968 121.223 0.016 0.000 2.249 4 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 4 L C 1.795 178.681 176.870 0.027 0.000 1.090 4 L CA 1.140 55.996 54.840 0.026 0.000 0.802 4 L CB -0.249 41.836 42.059 0.043 0.000 0.947 4 L HN 1.276 nan 8.230 nan 0.000 0.453 5 G N 0.470 109.284 108.800 0.023 0.000 2.171 5 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.238 5 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.238 5 G C 0.027 174.944 174.900 0.029 0.000 1.039 5 G CA 0.186 45.300 45.100 0.022 0.000 0.759 5 G HN 0.714 nan 8.290 nan 0.000 0.501 6 A N -0.857 121.983 122.820 0.033 0.000 2.590 6 A HA 0.597 4.917 4.320 -0.000 0.000 0.296 6 A C -1.076 176.531 177.584 0.038 0.000 1.050 6 A CA -0.361 51.699 52.037 0.038 0.000 0.697 6 A CB 0.985 20.015 19.000 0.050 0.000 1.277 6 A HN 0.178 nan 8.150 nan 0.000 0.411 7 D N 1.084 121.506 120.400 0.036 0.000 2.225 7 D HA 0.504 5.144 4.640 -0.000 0.000 0.248 7 D C -0.659 175.664 176.300 0.039 0.000 1.096 7 D CA 0.305 54.326 54.000 0.034 0.000 0.863 7 D CB 1.879 42.697 40.800 0.029 0.000 1.156 7 D HN 0.270 nan 8.370 nan 0.000 0.450 8 V N 2.261 122.197 119.914 0.037 0.000 2.604 8 V HA 0.272 4.392 4.120 -0.000 0.000 0.305 8 V C 0.346 176.456 176.094 0.028 0.000 1.043 8 V CA -0.672 61.650 62.300 0.036 0.000 0.888 8 V CB 2.102 33.946 31.823 0.035 0.000 0.995 8 V HN 0.467 nan 8.190 nan 0.000 0.429 9 T N 4.151 118.720 114.554 0.026 0.000 2.832 9 T HA 0.282 4.632 4.350 -0.000 0.000 0.313 9 T C -0.053 174.651 174.700 0.007 0.000 1.035 9 T CA -0.323 61.788 62.100 0.018 0.000 0.950 9 T CB 0.473 69.353 68.868 0.020 0.000 0.984 9 T HN 0.688 nan 8.240 nan 0.000 0.486 10 Q N 1.548 121.343 119.800 -0.007 0.000 2.308 10 Q HA 0.233 4.573 4.340 -0.000 0.000 0.313 10 Q C 1.331 177.316 176.000 -0.025 0.000 1.075 10 Q CA 0.488 56.273 55.803 -0.031 0.000 0.995 10 Q CB 0.234 28.932 28.738 -0.067 0.000 1.107 10 Q HN 0.814 nan 8.270 nan 0.000 0.380 11 G N 2.630 111.415 108.800 -0.026 0.000 3.277 11 G HA2 0.341 4.301 3.960 -0.000 0.000 0.243 11 G HA3 0.341 4.301 3.960 -0.000 0.000 0.243 11 G C -0.205 174.678 174.900 -0.029 0.000 1.107 11 G CA -0.125 44.965 45.100 -0.018 0.000 0.771 11 G HN 0.394 nan 8.290 nan 0.000 0.544 12 L N -0.485 120.710 121.223 -0.047 0.000 2.309 12 L HA 0.703 5.043 4.340 -0.000 0.000 0.261 12 L C -0.453 176.376 176.870 -0.068 0.000 1.021 12 L CA -1.019 53.789 54.840 -0.053 0.000 0.823 12 L CB 2.327 44.350 42.059 -0.061 0.000 1.366 12 L HN -0.020 nan 8.230 nan 0.000 0.423 13 E N -0.147 120.017 120.200 -0.059 0.000 2.445 13 E HA 0.305 4.655 4.350 -0.000 0.000 0.273 13 E C -1.463 175.106 176.600 -0.052 0.000 0.961 13 E CA -1.129 55.234 56.400 -0.062 0.000 0.807 13 E CB 2.647 32.325 29.700 -0.037 0.000 1.362 13 E HN 0.334 nan 8.360 nan 0.000 0.453 14 K N 0.119 120.493 120.400 -0.043 0.000 2.451 14 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 14 K C 0.640 177.229 176.600 -0.018 0.000 1.020 14 K CA 1.340 57.612 56.287 -0.025 0.000 1.008 14 K CB 0.045 32.540 32.500 -0.008 0.000 0.917 14 K HN 0.735 nan 8.250 nan 0.000 0.478 15 G N 2.200 110.990 108.800 -0.017 0.000 2.217 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 15 G C -0.176 174.714 174.900 -0.017 0.000 0.990 15 G CA 0.212 45.304 45.100 -0.013 0.000 0.627 15 G HN 0.647 nan 8.290 nan 0.000 0.522 16 S N 0.599 116.285 115.700 -0.023 0.000 2.572 16 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 16 S C 0.413 174.998 174.600 -0.024 0.000 1.341 16 S CA -0.090 58.096 58.200 -0.024 0.000 1.043 16 S CB 1.278 64.460 63.200 -0.030 0.000 0.887 16 S HN 0.440 nan 8.310 nan 0.000 0.516 17 L N 4.086 125.297 121.223 -0.021 0.000 2.277 17 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 17 L C 0.061 176.916 176.870 -0.025 0.000 1.028 17 L CA -0.390 54.437 54.840 -0.022 0.000 0.835 17 L CB 0.079 42.128 42.059 -0.016 0.000 1.215 17 L HN 0.633 nan 8.230 nan 0.000 0.425 18 I N -1.121 119.430 120.570 -0.032 0.000 3.023 18 I HA 0.597 4.767 4.170 -0.000 0.000 0.312 18 I C 0.074 176.168 176.117 -0.038 0.000 1.056 18 I CA -0.639 60.639 61.300 -0.038 0.000 1.033 18 I CB 2.070 40.039 38.000 -0.051 0.000 1.233 18 I HN 0.208 nan 8.210 nan 0.000 0.462 19 T N 2.067 116.597 114.554 -0.040 0.000 2.907 19 T HA 0.121 4.471 4.350 -0.000 0.000 0.298 19 T C -0.380 174.291 174.700 -0.048 0.000 1.017 19 T CA -0.149 61.928 62.100 -0.038 0.000 1.118 19 T CB 0.651 69.500 68.868 -0.032 0.000 0.948 19 T HN 0.651 nan 8.240 nan 0.000 0.531 20 C N 4.334 123.609 119.300 -0.042 0.000 2.168 20 C HA 0.626 5.086 4.460 -0.000 0.000 0.333 20 C C 1.098 176.062 174.990 -0.044 0.000 1.106 20 C CA -0.959 58.031 59.018 -0.047 0.000 1.574 20 C CB -2.107 25.609 27.740 -0.039 0.000 2.055 20 C HN 0.944 nan 8.230 nan 0.000 0.473 21 A N 5.454 128.241 122.820 -0.054 0.000 3.037 21 A HA 0.507 4.827 4.320 -0.000 0.000 0.272 21 A C -0.001 177.558 177.584 -0.041 0.000 1.723 21 A CA 0.112 52.121 52.037 -0.046 0.000 1.413 21 A CB -0.532 18.434 19.000 -0.057 0.000 1.112 21 A HN 1.017 nan 8.150 nan 0.000 0.606 22 D N -1.112 119.268 120.400 -0.033 0.000 2.769 22 D HA 0.071 4.711 4.640 -0.000 0.000 0.309 22 D C -0.558 175.729 176.300 -0.021 0.000 1.315 22 D CA -0.447 53.536 54.000 -0.028 0.000 0.780 22 D CB 0.051 40.830 40.800 -0.034 0.000 1.312 22 D HN 0.037 nan 8.370 nan 0.000 0.437 23 N N -0.837 117.852 118.700 -0.017 0.000 2.458 23 N HA 0.058 4.798 4.740 -0.000 0.000 0.274 23 N C 0.643 176.145 175.510 -0.014 0.000 1.242 23 N CA 0.181 53.223 53.050 -0.014 0.000 0.904 23 N CB 0.001 38.482 38.487 -0.010 0.000 1.206 23 N HN 0.540 nan 8.380 nan 0.000 0.510 24 T N -4.162 110.382 114.554 -0.017 0.000 2.995 24 T HA 0.188 4.538 4.350 -0.000 0.000 0.269 24 T C 1.488 176.180 174.700 -0.014 0.000 1.091 24 T CA 1.242 63.332 62.100 -0.016 0.000 1.128 24 T CB -0.212 68.644 68.868 -0.020 0.000 0.891 24 T HN 0.425 nan 8.240 nan 0.000 0.492 25 G N 0.826 109.618 108.800 -0.014 0.000 2.231 25 G HA2 0.073 4.033 3.960 -0.000 0.000 0.206 25 G HA3 0.073 4.033 3.960 -0.000 0.000 0.206 25 G C 0.233 175.125 174.900 -0.014 0.000 0.996 25 G CA -0.226 44.867 45.100 -0.012 0.000 0.645 25 G HN 1.136 nan 8.290 nan 0.000 0.498 26 A N 0.658 123.468 122.820 -0.017 0.000 2.310 26 A HA 0.775 5.095 4.320 -0.000 0.000 0.300 26 A C 1.192 178.764 177.584 -0.020 0.000 1.269 26 A CA 0.398 52.424 52.037 -0.018 0.000 0.909 26 A CB 0.318 19.305 19.000 -0.022 0.000 1.144 26 A HN 0.411 nan 8.150 nan 0.000 0.540 27 R N 1.429 121.919 120.500 -0.017 0.000 2.052 27 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 27 R C 0.675 176.963 176.300 -0.020 0.000 1.149 27 R CA 1.000 57.090 56.100 -0.017 0.000 0.962 27 R CB 0.107 30.399 30.300 -0.013 0.000 0.856 27 R HN 0.839 nan 8.270 nan 0.000 0.433 28 E N 1.006 121.194 120.200 -0.019 0.000 2.183 28 E HA 0.364 4.714 4.350 -0.000 0.000 0.271 28 E C -1.165 175.421 176.600 -0.023 0.000 0.919 28 E CA -0.393 55.994 56.400 -0.021 0.000 0.781 28 E CB 1.150 30.840 29.700 -0.017 0.000 1.140 28 E HN 0.030 nan 8.360 nan 0.000 0.402 29 L N 3.142 124.348 121.223 -0.028 0.000 2.319 29 L HA 0.557 4.897 4.340 -0.000 0.000 0.267 29 L C -0.331 176.523 176.870 -0.027 0.000 1.011 29 L CA -1.035 53.787 54.840 -0.029 0.000 0.818 29 L CB 1.899 43.935 42.059 -0.038 0.000 1.316 29 L HN 0.475 nan 8.230 nan 0.000 0.432 30 K N 1.414 121.800 120.400 -0.024 0.000 2.376 30 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 30 K C -1.279 175.308 176.600 -0.022 0.000 0.939 30 K CA -0.587 55.687 56.287 -0.021 0.000 0.809 30 K CB 2.025 34.516 32.500 -0.015 0.000 1.121 30 K HN 0.375 nan 8.250 nan 0.000 0.425 31 V N 6.429 126.328 119.914 -0.026 0.000 2.637 31 V HA 0.091 4.211 4.120 -0.000 0.000 0.296 31 V C 1.188 177.272 176.094 -0.017 0.000 1.046 31 V CA 0.202 62.486 62.300 -0.027 0.000 1.066 31 V CB 0.918 32.718 31.823 -0.038 0.000 0.968 31 V HN 0.846 nan 8.190 nan 0.000 0.483 32 I N 1.645 122.209 120.570 -0.010 0.000 3.971 32 I HA 0.169 4.339 4.170 -0.000 0.000 0.303 32 I C 0.684 176.806 176.117 0.008 0.000 1.233 32 I CA 0.575 61.874 61.300 -0.000 0.000 1.346 32 I CB 0.863 38.866 38.000 0.004 0.000 1.273 32 I HN 0.644 nan 8.210 nan 0.000 0.448 33 S N -0.398 115.309 115.700 0.011 0.000 2.625 33 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 33 S C -0.923 173.693 174.600 0.027 0.000 1.161 33 S CA -0.505 57.712 58.200 0.028 0.000 0.820 33 S CB 3.058 66.286 63.200 0.046 0.000 1.137 33 S HN -0.189 nan 8.310 nan 0.000 0.470 34 V N 1.992 121.934 119.914 0.047 0.000 2.487 34 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 34 V C -0.308 175.869 176.094 0.137 0.000 1.028 34 V CA -0.669 61.664 62.300 0.054 0.000 0.860 34 V CB 1.226 33.010 31.823 -0.066 0.000 0.991 34 V HN 0.960 nan 8.190 nan 0.000 0.427 35 H N 3.567 122.678 119.070 0.068 0.000 3.001 35 H HA 0.353 4.909 4.556 0.000 0.000 0.334 35 H C 1.347 176.741 175.328 0.110 0.000 1.034 35 H CA 1.833 57.930 56.048 0.082 0.000 1.420 35 H CB 0.735 30.543 29.762 0.076 0.000 1.405 35 H HN 1.046 nan 8.280 nan 0.000 0.593 36 G N 3.072 111.628 108.800 -0.406 0.000 2.186 36 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.266 36 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.266 36 G C -0.079 174.823 174.900 0.003 0.000 0.982 36 G CA 0.768 45.750 45.100 -0.197 0.000 0.670 36 G HN 0.746 nan 8.290 nan 0.000 0.533 37 Y N 1.335 121.595 120.300 -0.067 0.000 2.376 37 Y HA 0.565 5.115 4.550 -0.000 0.000 0.325 37 Y C 0.358 176.239 175.900 -0.031 0.000 1.199 37 Y CA -0.634 57.449 58.100 -0.028 0.000 1.206 37 Y CB 1.926 40.383 38.460 -0.005 0.000 1.229 37 Y HN 0.686 nan 8.280 nan 0.000 0.480 38 S N 3.432 118.568 115.700 -0.941 0.000 2.446 38 S HA 0.466 4.936 4.470 -0.000 0.000 0.230 38 S C -0.101 173.985 174.600 -0.857 0.000 1.051 38 S CA -0.376 57.448 58.200 -0.626 0.000 1.113 38 S CB 0.289 63.310 63.200 -0.297 0.000 1.184 38 S HN 1.101 nan 8.310 nan 0.000 0.435 39 G N 1.866 110.235 108.800 -0.719 0.000 2.751 39 G HA2 0.495 4.455 3.960 -0.000 0.000 0.142 39 G HA3 0.495 4.455 3.960 -0.000 0.000 0.142 39 G C 0.123 174.947 174.900 -0.126 0.000 1.783 39 G CA 0.602 45.528 45.100 -0.289 0.000 1.018 39 G HN 1.123 nan 8.290 nan 0.000 0.474 40 T N -1.624 112.918 114.554 -0.019 0.000 2.840 40 T HA 0.384 4.734 4.350 -0.000 0.000 0.317 40 T C -0.795 173.910 174.700 0.007 0.000 1.401 40 T CA -0.648 61.443 62.100 -0.015 0.000 1.028 40 T CB 1.382 70.246 68.868 -0.007 0.000 1.317 40 T HN 0.580 nan 8.240 nan 0.000 0.495 41 K N 2.671 123.072 120.400 0.001 0.000 2.513 41 K HA -0.123 4.197 4.320 -0.000 0.000 0.275 41 K C 0.510 177.118 176.600 0.015 0.000 1.025 41 K CA 1.124 57.415 56.287 0.006 0.000 1.125 41 K CB -0.040 32.461 32.500 0.002 0.000 0.843 41 K HN 0.672 nan 8.250 nan 0.000 0.486 42 N N 0.855 119.566 118.700 0.018 0.000 2.951 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.213 42 N C -0.294 175.234 175.510 0.029 0.000 0.877 42 N CA 1.334 54.396 53.050 0.020 0.000 1.042 42 N CB -0.894 37.602 38.487 0.016 0.000 1.005 42 N HN 0.755 nan 8.380 nan 0.000 0.604 43 R N 2.251 122.775 120.500 0.041 0.000 2.351 43 R HA 0.207 4.547 4.340 -0.000 0.000 0.318 43 R C 0.223 176.565 176.300 0.071 0.000 1.055 43 R CA -0.137 55.999 56.100 0.060 0.000 0.968 43 R CB 0.166 30.516 30.300 0.084 0.000 0.974 43 R HN 0.144 nan 8.270 nan 0.000 0.439 44 L N 8.117 129.370 121.223 0.049 0.000 2.456 44 L HA 0.215 4.555 4.340 -0.000 0.000 0.277 44 L C -1.577 175.316 176.870 0.039 0.000 1.124 44 L CA -1.875 52.987 54.840 0.037 0.000 0.880 44 L CB 0.234 42.302 42.059 0.015 0.000 1.192 44 L HN 0.509 nan 8.230 nan 0.000 0.463 45 P HA -0.044 nan 4.420 nan 0.000 0.260 45 P C -0.860 176.321 177.300 -0.198 0.000 1.172 45 P CA 0.223 63.333 63.100 0.016 0.000 0.760 45 P CB 0.236 32.003 31.700 0.111 0.000 0.773 46 K N 2.168 122.308 120.400 -0.434 0.000 2.123 46 K HA 0.807 5.127 4.320 -0.000 0.000 0.259 46 K C -0.763 175.600 176.600 -0.394 0.000 0.960 46 K CA -1.142 54.940 56.287 -0.341 0.000 0.872 46 K CB 1.776 34.143 32.500 -0.222 0.000 1.079 46 K HN 0.367 nan 8.250 nan 0.000 0.440 47 A N 1.762 124.455 122.820 -0.213 0.000 2.393 47 A HA 0.769 5.089 4.320 -0.000 0.000 0.306 47 A C -0.554 176.972 177.584 -0.097 0.000 1.050 47 A CA -0.440 51.504 52.037 -0.155 0.000 0.724 47 A CB 1.826 20.755 19.000 -0.118 0.000 1.248 47 A HN 0.897 nan 8.150 nan 0.000 0.424 48 G N -0.026 108.733 108.800 -0.069 0.000 3.176 48 G HA2 0.555 4.515 3.960 -0.000 0.000 0.272 48 G HA3 0.555 4.515 3.960 -0.000 0.000 0.272 48 G C -0.731 174.144 174.900 -0.041 0.000 1.349 48 G CA -0.927 44.145 45.100 -0.046 0.000 0.953 48 G HN 0.774 nan 8.290 nan 0.000 0.559 49 L N 0.827 122.030 121.223 -0.034 0.000 2.540 49 L HA 0.320 4.660 4.340 -0.000 0.000 0.276 49 L C 1.586 178.462 176.870 0.010 0.000 1.212 49 L CA 1.730 56.544 54.840 -0.042 0.000 0.893 49 L CB 0.605 42.648 42.059 -0.026 0.000 1.138 49 L HN 1.265 nan 8.230 nan 0.000 0.491 50 G N 2.367 111.178 108.800 0.019 0.000 2.176 50 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 50 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 50 G C 0.002 175.018 174.900 0.193 0.000 0.979 50 G CA -0.091 45.097 45.100 0.146 0.000 0.641 50 G HN 0.631 nan 8.290 nan 0.000 0.530 51 D N 0.245 120.691 120.400 0.076 0.000 2.193 51 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 51 D C 0.299 176.626 176.300 0.045 0.000 1.034 51 D CA -0.188 53.869 54.000 0.095 0.000 0.902 51 D CB 1.459 42.283 40.800 0.040 0.000 1.182 51 D HN 0.289 nan 8.370 nan 0.000 0.436 52 K N 1.999 122.466 120.400 0.112 0.000 2.201 52 K HA 0.479 4.798 4.320 -0.000 0.000 0.278 52 K C -0.433 176.201 176.600 0.056 0.000 1.027 52 K CA -0.496 55.809 56.287 0.029 0.000 0.909 52 K CB 0.532 33.054 32.500 0.036 0.000 1.062 52 K HN 0.493 nan 8.250 nan 0.000 0.465 53 I N 0.015 120.584 120.570 -0.002 0.000 2.647 53 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 53 I C -0.525 175.597 176.117 0.008 0.000 1.078 53 I CA -0.814 60.495 61.300 0.015 0.000 1.048 53 I CB 2.284 40.270 38.000 -0.023 0.000 1.239 53 I HN 0.327 nan 8.210 nan 0.000 0.421 54 T N 4.370 118.942 114.554 0.029 0.000 2.913 54 T HA 0.573 4.923 4.350 -0.000 0.000 0.297 54 T C -0.051 174.649 174.700 -0.001 0.000 1.029 54 T CA -0.127 61.984 62.100 0.020 0.000 1.104 54 T CB 1.390 70.279 68.868 0.034 0.000 0.964 54 T HN 0.461 nan 8.240 nan 0.000 0.532 55 V N 1.609 121.518 119.914 -0.008 0.000 3.206 55 V HA 0.772 4.892 4.120 -0.000 0.000 0.305 55 V C -0.505 175.582 176.094 -0.013 0.000 1.257 55 V CA -1.082 61.209 62.300 -0.016 0.000 1.057 55 V CB 2.527 34.333 31.823 -0.029 0.000 1.075 55 V HN 0.997 nan 8.190 nan 0.000 0.443 56 S N 0.204 115.896 115.700 -0.014 0.000 2.548 56 S HA 0.784 5.254 4.470 -0.000 0.000 0.286 56 S C -1.098 173.494 174.600 -0.014 0.000 1.098 56 S CA -0.698 57.495 58.200 -0.011 0.000 0.930 56 S CB 1.863 65.059 63.200 -0.008 0.000 1.070 56 S HN 0.592 nan 8.310 nan 0.000 0.480 57 V N 3.614 123.520 119.914 -0.013 0.000 2.385 57 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 57 V C 1.057 177.144 176.094 -0.012 0.000 1.043 57 V CA -0.178 62.113 62.300 -0.014 0.000 0.906 57 V CB 0.363 32.177 31.823 -0.014 0.000 0.995 57 V HN 1.136 nan 8.190 nan 0.000 0.467 58 T N 3.645 118.191 114.554 -0.013 0.000 2.939 58 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 58 T C 0.612 175.306 174.700 -0.010 0.000 1.041 58 T CA 0.820 62.913 62.100 -0.011 0.000 1.142 58 T CB 0.119 68.980 68.868 -0.012 0.000 0.874 58 T HN 0.503 nan 8.240 nan 0.000 0.452 59 K N 0.210 120.603 120.400 -0.012 0.000 2.427 59 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 59 K C -0.199 176.394 176.600 -0.011 0.000 0.931 59 K CA -0.610 55.671 56.287 -0.010 0.000 0.793 59 K CB 2.556 35.049 32.500 -0.010 0.000 1.211 59 K HN 0.302 nan 8.250 nan 0.000 0.426 60 G N 0.185 108.979 108.800 -0.010 0.000 2.356 60 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.266 60 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.266 60 G C -1.082 173.813 174.900 -0.008 0.000 1.312 60 G CA -0.736 44.358 45.100 -0.010 0.000 0.922 60 G HN 0.544 nan 8.290 nan 0.000 0.480 61 T N 0.174 114.723 114.554 -0.008 0.000 2.901 61 T HA 0.499 4.849 4.350 -0.000 0.000 0.301 61 T C -1.159 173.538 174.700 -0.006 0.000 1.012 61 T CA -0.419 61.676 62.100 -0.007 0.000 1.135 61 T CB 1.570 70.434 68.868 -0.007 0.000 0.936 61 T HN 0.222 nan 8.240 nan 0.000 0.539 62 P HA -0.234 nan 4.420 nan 0.000 0.222 62 P C 1.578 178.876 177.300 -0.005 0.000 1.157 62 P CA 1.332 64.429 63.100 -0.005 0.000 0.905 62 P CB 0.086 31.784 31.700 -0.004 0.000 0.792 63 E N -1.804 118.393 120.200 -0.005 0.000 2.204 63 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 63 E C 1.814 178.410 176.600 -0.006 0.000 0.989 63 E CA 1.029 57.426 56.400 -0.005 0.000 0.824 63 E CB -0.437 29.260 29.700 -0.004 0.000 0.756 63 E HN 0.314 nan 8.360 nan 0.000 0.477 64 M N 0.051 119.647 119.600 -0.007 0.000 2.466 64 M HA 0.057 4.537 4.480 -0.000 0.000 0.265 64 M C 0.973 177.268 176.300 -0.009 0.000 1.122 64 M CA 0.352 55.647 55.300 -0.008 0.000 1.157 64 M CB -0.273 32.321 32.600 -0.010 0.000 1.352 64 M HN -0.117 nan 8.290 nan 0.000 0.464 65 R N 0.702 121.197 120.500 -0.008 0.000 2.758 65 R HA -0.016 4.324 4.340 -0.000 0.000 0.263 65 R C 0.624 176.920 176.300 -0.006 0.000 1.010 65 R CA 0.349 56.445 56.100 -0.007 0.000 1.114 65 R CB 0.312 30.608 30.300 -0.006 0.000 0.985 65 R HN 0.273 nan 8.270 nan 0.000 0.439 66 R N -0.494 120.002 120.500 -0.006 0.000 3.977 66 R HA -0.260 4.080 4.340 -0.000 0.000 0.428 66 R C -0.366 175.931 176.300 -0.005 0.000 1.079 66 R CA 1.322 57.419 56.100 -0.005 0.000 1.269 66 R CB -1.054 29.243 30.300 -0.004 0.000 1.856 66 R HN 0.689 nan 8.270 nan 0.000 0.551 67 Q N 0.845 120.642 119.800 -0.006 0.000 2.327 67 Q HA 0.315 4.655 4.340 -0.000 0.000 0.254 67 Q C -0.288 175.708 176.000 -0.006 0.000 0.952 67 Q CA -0.076 55.724 55.803 -0.005 0.000 0.884 67 Q CB 1.631 30.365 28.738 -0.006 0.000 1.224 67 Q HN -0.067 nan 8.270 nan 0.000 0.422 68 V N 5.529 125.441 119.914 -0.003 0.000 2.288 68 V HA 0.253 4.373 4.120 -0.000 0.000 0.266 68 V C 0.057 176.150 176.094 -0.002 0.000 1.048 68 V CA -0.024 62.275 62.300 -0.002 0.000 0.842 68 V CB -0.047 31.778 31.823 0.003 0.000 1.064 68 V HN 0.583 nan 8.190 nan 0.000 0.472 69 L N 2.961 124.179 121.223 -0.007 0.000 2.491 69 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 69 L C 0.024 176.887 176.870 -0.012 0.000 1.053 69 L CA -0.880 53.954 54.840 -0.010 0.000 0.858 69 L CB 1.336 43.385 42.059 -0.018 0.000 1.519 69 L HN 0.435 nan 8.230 nan 0.000 0.508 70 E N -0.692 119.497 120.200 -0.019 0.000 2.263 70 E HA 0.790 5.140 4.350 -0.000 0.000 0.264 70 E C -1.493 175.074 176.600 -0.055 0.000 0.923 70 E CA -0.553 55.832 56.400 -0.025 0.000 0.802 70 E CB 2.309 31.999 29.700 -0.017 0.000 1.228 70 E HN 0.655 nan 8.360 nan 0.000 0.417 71 A N 1.438 124.210 122.820 -0.080 0.000 2.564 71 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 71 A C -1.717 175.744 177.584 -0.205 0.000 1.102 71 A CA -0.619 51.339 52.037 -0.131 0.000 0.660 71 A CB 1.409 20.344 19.000 -0.108 0.000 1.283 71 A HN 0.345 nan 8.150 nan 0.000 0.430 72 V N 0.511 120.245 119.914 -0.300 0.000 2.588 72 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 72 V C -0.281 175.625 176.094 -0.314 0.000 1.042 72 V CA -0.690 61.338 62.300 -0.454 0.000 0.877 72 V CB 1.748 33.003 31.823 -0.946 0.000 0.996 72 V HN 0.744 nan 8.190 nan 0.000 0.425 73 V N 5.630 125.400 119.914 -0.241 0.000 2.446 73 V HA 0.080 4.200 4.120 -0.000 0.000 0.276 73 V C 0.984 176.954 176.094 -0.206 0.000 1.030 73 V CA 0.349 62.539 62.300 -0.184 0.000 1.033 73 V CB 1.012 32.758 31.823 -0.129 0.000 0.993 73 V HN 0.753 nan 8.190 nan 0.000 0.477 74 V N 5.336 125.115 119.914 -0.224 0.000 2.795 74 V HA 0.199 4.319 4.120 -0.000 0.000 0.243 74 V C 0.897 176.741 176.094 -0.418 0.000 1.069 74 V CA 1.058 63.208 62.300 -0.249 0.000 1.089 74 V CB -0.077 31.624 31.823 -0.202 0.000 0.756 74 V HN 0.840 nan 8.190 nan 0.000 0.471 75 R N 0.245 120.466 120.500 -0.465 0.000 2.626 75 R HA 0.620 4.960 4.340 -0.000 0.000 0.274 75 R C -1.286 174.767 176.300 -0.411 0.000 1.031 75 R CA -0.517 55.100 56.100 -0.805 0.000 0.898 75 R CB 2.072 31.895 30.300 -0.795 0.000 1.222 75 R HN 0.427 nan 8.270 nan 0.000 0.455 76 Q N 1.266 120.880 119.800 -0.311 0.000 2.379 76 Q HA 0.452 4.792 4.340 -0.000 0.000 0.278 76 Q C -0.266 175.790 176.000 0.093 0.000 1.068 76 Q CA -1.087 54.676 55.803 -0.066 0.000 0.816 76 Q CB 2.408 31.117 28.738 -0.049 0.000 1.387 76 Q HN 0.447 nan 8.270 nan 0.000 0.413 77 R N 0.499 121.043 120.500 0.075 0.000 2.090 77 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 77 R C 0.233 176.585 176.300 0.086 0.000 1.110 77 R CA 0.762 56.920 56.100 0.098 0.000 0.973 77 R CB -0.063 30.270 30.300 0.055 0.000 0.869 77 R HN 0.444 nan 8.270 nan 0.000 0.440 78 K N 2.193 122.628 120.400 0.059 0.000 2.412 78 K HA 0.066 4.386 4.320 -0.000 0.000 0.281 78 K C -2.424 174.219 176.600 0.071 0.000 1.027 78 K CA -1.787 54.529 56.287 0.048 0.000 0.989 78 K CB 0.554 33.070 32.500 0.028 0.000 0.935 78 K HN -0.213 nan 8.250 nan 0.000 0.475 79 P HA 0.037 nan 4.420 nan 0.000 0.269 79 P C -0.679 176.660 177.300 0.064 0.000 1.217 79 P CA 0.063 63.200 63.100 0.061 0.000 0.783 79 P CB 0.335 32.055 31.700 0.033 0.000 0.898 80 I N -2.172 118.441 120.570 0.071 0.000 2.934 80 I HA 0.661 4.831 4.170 -0.000 0.000 0.306 80 I C -0.800 175.346 176.117 0.049 0.000 1.110 80 I CA -1.506 59.834 61.300 0.066 0.000 1.019 80 I CB 2.895 40.952 38.000 0.095 0.000 1.227 80 I HN 0.103 nan 8.210 nan 0.000 0.434 81 R N 4.106 124.630 120.500 0.040 0.000 2.295 81 R HA 0.544 4.884 4.340 -0.000 0.000 0.324 81 R C -0.806 175.512 176.300 0.030 0.000 0.968 81 R CA -0.622 55.495 56.100 0.029 0.000 0.837 81 R CB 1.318 31.632 30.300 0.023 0.000 1.133 81 R HN 0.781 nan 8.270 nan 0.000 0.450 82 R N 4.067 124.582 120.500 0.025 0.000 2.528 82 R HA 0.210 4.550 4.340 -0.000 0.000 0.271 82 R C -1.671 174.639 176.300 0.018 0.000 1.056 82 R CA -1.929 54.186 56.100 0.024 0.000 1.117 82 R CB 0.843 31.156 30.300 0.021 0.000 1.085 82 R HN 0.474 nan 8.270 nan 0.000 0.530 83 P HA -0.223 nan 4.420 nan 0.000 0.218 83 P C 0.265 177.571 177.300 0.010 0.000 1.147 83 P CA 1.415 64.523 63.100 0.013 0.000 0.827 83 P CB 0.090 31.797 31.700 0.013 0.000 0.778 84 D N -2.234 118.171 120.400 0.008 0.000 2.325 84 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 84 D C 1.467 177.769 176.300 0.004 0.000 1.096 84 D CA 0.517 54.521 54.000 0.005 0.000 0.844 84 D CB -0.659 40.143 40.800 0.003 0.000 0.925 84 D HN 0.243 nan 8.370 nan 0.000 0.513 85 G N 0.033 108.837 108.800 0.006 0.000 2.320 85 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 85 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 85 G C 0.645 175.547 174.900 0.004 0.000 1.033 85 G CA 0.394 45.497 45.100 0.006 0.000 0.620 85 G HN 0.489 nan 8.290 nan 0.000 0.517 86 T N 3.422 117.977 114.554 0.001 0.000 2.937 86 T HA 0.447 4.797 4.350 -0.000 0.000 0.316 86 T C 0.612 175.311 174.700 -0.001 0.000 1.079 86 T CA 0.223 62.321 62.100 -0.004 0.000 1.131 86 T CB 0.600 69.463 68.868 -0.009 0.000 1.000 86 T HN 0.375 nan 8.240 nan 0.000 0.549 87 R N 1.602 122.098 120.500 -0.006 0.000 2.532 87 R HA 0.646 4.986 4.340 -0.000 0.000 0.295 87 R C -0.973 175.316 176.300 -0.019 0.000 0.968 87 R CA -0.669 55.430 56.100 -0.002 0.000 0.916 87 R CB 1.419 31.720 30.300 0.001 0.000 1.124 87 R HN 0.367 nan 8.270 nan 0.000 0.463 88 V N 2.797 122.706 119.914 -0.008 0.000 2.604 88 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 88 V C -0.277 175.804 176.094 -0.021 0.000 1.043 88 V CA -0.864 61.400 62.300 -0.060 0.000 0.888 88 V CB 2.052 33.846 31.823 -0.048 0.000 0.995 88 V HN 0.762 nan 8.190 nan 0.000 0.429 89 K N 2.888 123.212 120.400 -0.127 0.000 2.527 89 K HA 0.744 5.064 4.320 -0.000 0.000 0.260 89 K C -1.799 174.729 176.600 -0.121 0.000 0.937 89 K CA -0.734 55.567 56.287 0.023 0.000 0.826 89 K CB 2.121 34.642 32.500 0.035 0.000 1.359 89 K HN 0.276 nan 8.250 nan 0.000 0.434 90 F N 0.688 120.636 119.950 -0.004 0.000 2.518 90 F HA 0.300 4.827 4.527 -0.000 0.000 0.338 90 F C 1.830 177.626 175.800 -0.006 0.000 1.065 90 F CA -1.046 56.951 58.000 -0.005 0.000 1.012 90 F CB 0.979 39.975 39.000 -0.006 0.000 1.297 90 F HN 0.770 nan 8.300 nan 0.000 0.489 91 E N 0.343 120.659 120.200 0.194 0.000 2.274 91 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 91 E C -0.462 176.190 176.600 0.087 0.000 0.996 91 E CA 0.985 57.445 56.400 0.100 0.000 0.840 91 E CB -0.154 29.589 29.700 0.072 0.000 0.772 91 E HN 0.776 nan 8.360 nan 0.000 0.491 92 D N -1.364 119.100 120.400 0.106 0.000 2.825 92 D HA 0.149 4.789 4.640 -0.000 0.000 0.327 92 D C -0.794 175.515 176.300 0.015 0.000 1.277 92 D CA -0.731 53.298 54.000 0.048 0.000 0.950 92 D CB -0.071 40.744 40.800 0.025 0.000 1.438 92 D HN -0.196 nan 8.370 nan 0.000 0.526 93 N N -0.574 118.113 118.700 -0.020 0.000 2.407 93 N HA 0.675 5.415 4.740 -0.000 0.000 0.277 93 N C -1.078 174.386 175.510 -0.076 0.000 0.995 93 N CA -0.394 52.621 53.050 -0.059 0.000 0.903 93 N CB 1.842 40.303 38.487 -0.045 0.000 1.218 93 N HN 0.658 nan 8.380 nan 0.000 0.487 94 A N 0.840 123.589 122.820 -0.119 0.000 2.572 94 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 94 A C -1.359 176.144 177.584 -0.136 0.000 1.072 94 A CA -0.617 51.354 52.037 -0.110 0.000 0.691 94 A CB 1.673 20.614 19.000 -0.097 0.000 1.291 94 A HN 0.652 nan 8.150 nan 0.000 0.404 95 A N 0.095 122.845 122.820 -0.116 0.000 2.485 95 A HA 0.837 5.157 4.320 -0.000 0.000 0.292 95 A C -1.353 176.158 177.584 -0.122 0.000 1.147 95 A CA -0.582 51.374 52.037 -0.135 0.000 0.750 95 A CB 1.538 20.464 19.000 -0.124 0.000 1.331 95 A HN 1.513 nan 8.150 nan 0.000 0.419 96 V N 1.839 121.666 119.914 -0.146 0.000 2.483 96 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 96 V C -0.131 175.889 176.094 -0.122 0.000 1.027 96 V CA -0.298 61.929 62.300 -0.122 0.000 0.855 96 V CB 1.359 33.107 31.823 -0.125 0.000 0.995 96 V HN 0.746 nan 8.190 nan 0.000 0.424 97 I N 4.868 125.386 120.570 -0.086 0.000 2.752 97 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 97 I C 0.110 176.184 176.117 -0.073 0.000 1.197 97 I CA 0.827 62.083 61.300 -0.073 0.000 1.432 97 I CB 0.597 38.567 38.000 -0.049 0.000 1.359 97 I HN 0.318 nan 8.210 nan 0.000 0.571 98 V N 5.594 125.464 119.914 -0.074 0.000 3.126 98 V HA 0.391 4.511 4.120 -0.000 0.000 0.314 98 V C -0.689 175.386 176.094 -0.032 0.000 1.138 98 V CA -0.488 61.777 62.300 -0.058 0.000 1.034 98 V CB 2.545 34.316 31.823 -0.087 0.000 1.075 98 V HN 0.953 nan 8.190 nan 0.000 0.442 99 D N -0.169 120.223 120.400 -0.014 0.000 2.616 99 D HA 0.310 4.950 4.640 -0.000 0.000 0.260 99 D C 0.770 177.071 176.300 0.002 0.000 1.158 99 D CA -0.427 53.570 54.000 -0.005 0.000 1.085 99 D CB 0.561 41.360 40.800 -0.002 0.000 1.222 99 D HN 0.496 nan 8.370 nan 0.000 0.626 100 E N -0.746 119.457 120.200 0.004 0.000 2.169 100 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 100 E C 0.816 177.422 176.600 0.009 0.000 1.016 100 E CA 1.245 57.649 56.400 0.007 0.000 0.817 100 E CB -0.257 29.449 29.700 0.009 0.000 0.736 100 E HN 0.379 nan 8.360 nan 0.000 0.462 101 N N 0.271 118.978 118.700 0.013 0.000 2.280 101 N HA -0.007 4.733 4.740 -0.000 0.000 0.192 101 N C -0.604 174.928 175.510 0.037 0.000 1.109 101 N CA 0.283 53.344 53.050 0.018 0.000 0.855 101 N CB 0.660 39.155 38.487 0.014 0.000 0.974 101 N HN 0.194 nan 8.380 nan 0.000 0.482 102 E N 0.444 120.672 120.200 0.047 0.000 2.596 102 E HA -0.117 4.233 4.350 -0.000 0.000 0.272 102 E C -1.307 175.340 176.600 0.080 0.000 1.039 102 E CA 0.369 56.827 56.400 0.097 0.000 0.804 102 E CB -1.334 28.492 29.700 0.210 0.000 1.373 102 E HN 0.300 nan 8.360 nan 0.000 0.404 103 D N 1.669 122.090 120.400 0.036 0.000 2.303 103 D HA 0.186 4.826 4.640 -0.000 0.000 0.236 103 D C -2.198 174.104 176.300 0.004 0.000 1.068 103 D CA -1.678 52.337 54.000 0.025 0.000 0.830 103 D CB 1.155 41.965 40.800 0.017 0.000 1.109 103 D HN -0.086 nan 8.370 nan 0.000 0.496 104 P HA -0.107 nan 4.420 nan 0.000 0.257 104 P C 0.841 178.131 177.300 -0.017 0.000 1.162 104 P CA 0.102 63.188 63.100 -0.022 0.000 0.762 104 P CB 1.066 32.754 31.700 -0.021 0.000 0.753 105 R N 3.190 123.676 120.500 -0.023 0.000 2.096 105 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 105 R C 1.288 177.579 176.300 -0.015 0.000 1.127 105 R CA 1.530 57.620 56.100 -0.018 0.000 0.968 105 R CB -0.415 29.872 30.300 -0.021 0.000 0.861 105 R HN 0.624 nan 8.270 nan 0.000 0.440 106 G N -1.464 107.324 108.800 -0.019 0.000 2.535 106 G HA2 0.132 4.092 3.960 -0.000 0.000 0.282 106 G HA3 0.132 4.092 3.960 -0.000 0.000 0.282 106 G C 0.253 175.146 174.900 -0.011 0.000 1.350 106 G CA -0.134 44.957 45.100 -0.016 0.000 1.039 106 G HN 0.175 nan 8.290 nan 0.000 0.509 107 T N -0.214 114.334 114.554 -0.009 0.000 3.034 107 T HA 0.206 4.556 4.350 -0.000 0.000 0.248 107 T C 0.293 174.989 174.700 -0.006 0.000 1.040 107 T CA 0.715 62.812 62.100 -0.006 0.000 1.107 107 T CB 0.056 68.921 68.868 -0.004 0.000 0.932 107 T HN 0.592 nan 8.240 nan 0.000 0.474 108 E N 0.852 121.047 120.200 -0.008 0.000 2.314 108 E HA 0.536 4.886 4.350 -0.000 0.000 0.272 108 E C -1.414 175.180 176.600 -0.011 0.000 0.884 108 E CA -0.596 55.800 56.400 -0.007 0.000 0.753 108 E CB 2.237 31.934 29.700 -0.004 0.000 1.213 108 E HN 0.118 nan 8.360 nan 0.000 0.432 109 L N 2.633 123.849 121.223 -0.010 0.000 2.292 109 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 109 L C 0.175 177.039 176.870 -0.009 0.000 1.065 109 L CA -0.752 54.078 54.840 -0.016 0.000 0.806 109 L CB 0.563 42.611 42.059 -0.017 0.000 1.175 109 L HN 0.358 nan 8.230 nan 0.000 0.431 110 K N 1.683 122.076 120.400 -0.013 0.000 2.090 110 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 110 K C 0.556 177.157 176.600 0.000 0.000 1.004 110 K CA -0.158 56.125 56.287 -0.005 0.000 0.919 110 K CB 1.083 33.578 32.500 -0.008 0.000 1.045 110 K HN 0.785 nan 8.250 nan 0.000 0.471 111 G N 1.814 110.621 108.800 0.012 0.000 2.914 111 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 111 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 111 G C -2.353 172.570 174.900 0.039 0.000 1.449 111 G CA -0.797 44.320 45.100 0.028 0.000 0.925 111 G HN 0.473 nan 8.290 nan 0.000 0.555 112 P HA 0.622 nan 4.420 nan 0.000 0.277 112 P C -0.013 177.349 177.300 0.104 0.000 1.276 112 P CA -0.230 62.936 63.100 0.110 0.000 0.788 112 P CB 0.896 32.696 31.700 0.168 0.000 1.114 113 I N -1.220 119.428 120.570 0.131 0.000 2.827 113 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 113 I C -0.167 176.046 176.117 0.160 0.000 1.235 113 I CA -1.353 59.987 61.300 0.067 0.000 1.021 113 I CB 2.193 40.204 38.000 0.018 0.000 1.259 113 I HN 0.309 nan 8.210 nan 0.000 0.427 114 A N 4.195 127.082 122.820 0.112 0.000 2.425 114 A HA 0.266 4.586 4.320 -0.000 0.000 0.249 114 A C 1.342 179.006 177.584 0.133 0.000 1.084 114 A CA -0.171 52.005 52.037 0.232 0.000 0.781 114 A CB 0.263 19.369 19.000 0.178 0.000 1.019 114 A HN 0.977 nan 8.150 nan 0.000 0.490 115 R N 1.156 121.733 120.500 0.129 0.000 2.120 115 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 115 R C 0.755 177.102 176.300 0.078 0.000 1.123 115 R CA 2.072 58.224 56.100 0.086 0.000 0.975 115 R CB -0.326 30.016 30.300 0.069 0.000 0.866 115 R HN 0.700 nan 8.270 nan 0.000 0.446 116 E N 0.895 121.146 120.200 0.086 0.000 2.204 116 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 116 E C 1.914 178.571 176.600 0.096 0.000 0.989 116 E CA 1.219 57.665 56.400 0.076 0.000 0.824 116 E CB 0.071 29.816 29.700 0.075 0.000 0.756 116 E HN 0.196 nan 8.360 nan 0.000 0.477 117 V N 0.666 120.648 119.914 0.115 0.000 2.626 117 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 117 V C 2.165 178.391 176.094 0.220 0.000 1.067 117 V CA 1.539 63.954 62.300 0.192 0.000 1.081 117 V CB -0.774 31.110 31.823 0.102 0.000 0.686 117 V HN 0.332 nan 8.190 nan 0.000 0.468 118 A N -0.568 122.326 122.820 0.124 0.000 1.873 118 A HA -0.262 4.058 4.320 -0.000 0.000 0.215 118 A C 2.210 179.827 177.584 0.056 0.000 1.186 118 A CA 1.705 53.798 52.037 0.093 0.000 0.616 118 A CB -0.533 18.506 19.000 0.063 0.000 0.823 118 A HN 0.542 nan 8.150 nan 0.000 0.442 119 Q N -1.000 118.821 119.800 0.035 0.000 2.248 119 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 119 Q C 2.310 178.272 176.000 -0.063 0.000 0.984 119 Q CA 1.628 57.428 55.803 -0.005 0.000 0.875 119 Q CB -0.087 28.650 28.738 -0.001 0.000 0.910 119 Q HN 0.619 nan 8.270 nan 0.000 0.433 120 R N -1.001 119.444 120.500 -0.092 0.000 2.087 120 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 120 R C 0.014 175.984 176.300 -0.549 0.000 1.137 120 R CA 0.345 56.220 56.100 -0.375 0.000 1.022 120 R CB 0.406 30.376 30.300 -0.550 0.000 0.920 120 R HN 0.034 nan 8.270 nan 0.000 0.451 121 F N 0.537 120.477 119.950 -0.016 0.000 2.318 121 F HA 0.323 4.850 4.527 -0.000 0.000 0.356 121 F C 1.346 177.137 175.800 -0.015 0.000 1.109 121 F CA -0.762 57.226 58.000 -0.020 0.000 1.234 121 F CB 0.922 39.905 39.000 -0.028 0.000 1.545 121 F HN 0.120 nan 8.300 nan 0.000 0.534 122 G N 1.221 110.063 108.800 0.069 0.000 2.553 122 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 122 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 122 G C 1.888 176.825 174.900 0.062 0.000 1.195 122 G CA 1.380 46.510 45.100 0.050 0.000 0.779 122 G HN 0.576 nan 8.290 nan 0.000 0.577 123 S N 0.213 115.952 115.700 0.064 0.000 2.383 123 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 123 S C 2.301 176.931 174.600 0.051 0.000 1.030 123 S CA 1.774 60.004 58.200 0.050 0.000 1.002 123 S CB -0.549 62.678 63.200 0.045 0.000 0.829 123 S HN 0.174 nan 8.310 nan 0.000 0.467 124 V N 2.502 122.464 119.914 0.079 0.000 2.358 124 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 124 V C 3.179 179.299 176.094 0.042 0.000 1.047 124 V CA 1.500 63.828 62.300 0.047 0.000 1.035 124 V CB -1.665 30.182 31.823 0.040 0.000 0.658 124 V HN 0.681 nan 8.190 nan 0.000 0.452 125 A N 1.150 124.009 122.820 0.066 0.000 1.858 125 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 125 A C 2.334 179.938 177.584 0.034 0.000 1.190 125 A CA 2.065 54.133 52.037 0.051 0.000 0.617 125 A CB -0.928 18.108 19.000 0.058 0.000 0.827 125 A HN 0.705 nan 8.150 nan 0.000 0.443 126 S N -0.869 114.851 115.700 0.032 0.000 2.805 126 S HA 0.380 4.850 4.470 -0.000 0.000 0.230 126 S C 0.928 175.539 174.600 0.017 0.000 0.968 126 S CA 0.792 59.005 58.200 0.022 0.000 0.976 126 S CB -0.224 62.988 63.200 0.020 0.000 0.787 126 S HN 1.040 nan 8.310 nan 0.000 0.533 127 A N -0.247 122.583 122.820 0.017 0.000 2.548 127 A HA 0.774 5.094 4.320 -0.000 0.000 0.236 127 A C 0.868 178.457 177.584 0.009 0.000 1.246 127 A CA 0.191 52.234 52.037 0.010 0.000 0.993 127 A CB -0.046 18.957 19.000 0.005 0.000 1.209 127 A HN 0.767 nan 8.150 nan 0.000 0.570 128 A N 0.582 123.411 122.820 0.014 0.000 2.454 128 A HA 0.485 4.805 4.320 -0.000 0.000 0.260 128 A C 1.248 178.842 177.584 0.017 0.000 1.106 128 A CA 0.624 52.670 52.037 0.016 0.000 0.780 128 A CB -0.072 18.942 19.000 0.024 0.000 1.044 128 A HN 0.275 nan 8.150 nan 0.000 0.498 129 T N 2.726 117.289 114.554 0.016 0.000 2.668 129 T HA 0.016 4.366 4.350 -0.000 0.000 0.262 129 T C 0.726 175.439 174.700 0.022 0.000 1.045 129 T CA 1.370 63.479 62.100 0.016 0.000 1.152 129 T CB -0.231 68.646 68.868 0.015 0.000 0.864 129 T HN 0.673 nan 8.240 nan 0.000 0.419 130 M N 0.662 120.279 119.600 0.030 0.000 2.393 130 M HA 0.535 5.015 4.480 -0.000 0.000 0.316 130 M C -1.323 175.008 176.300 0.051 0.000 1.087 130 M CA -0.441 54.881 55.300 0.037 0.000 0.937 130 M CB 2.880 35.505 32.600 0.041 0.000 1.668 130 M HN 0.004 nan 8.290 nan 0.000 0.438 131 I N 3.087 123.688 120.570 0.051 0.000 2.439 131 I HA 0.530 4.700 4.170 -0.000 0.000 0.285 131 I C -0.655 175.502 176.117 0.066 0.000 1.021 131 I CA -0.818 60.521 61.300 0.065 0.000 1.091 131 I CB 1.699 39.730 38.000 0.052 0.000 1.242 131 I HN 0.429 nan 8.210 nan 0.000 0.439 132 V N 0.000 119.972 119.914 0.096 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.337 62.300 0.063 0.000 1.235 132 V CB 0.000 31.841 31.823 0.030 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556