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 2f8v_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTQAPTFTQP LQSVVVLEGS TATFEAHISG FPVPEVSWFR DGQVISTSTL DATA SEQUENCE PGVQISFSDG RAKLTIPAVT KANSGRYSLK ATNGSGQATS TAELLVKAET DATA SEQUENCE APPNFVQRLQ SMTVRQGSQV RLQVRVTGIP TPVVKFYRDG AEIQSSLDFQ DATA SEQUENCE ISQEGDLYSL LIAEAYPEDS GTYSVNATNS VGRATSTAEL LVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.662 174.700 -0.063 0.000 1.109 2 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 2 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 3 T N 3.234 117.805 114.554 0.028 0.000 3.253 3 T HA 0.523 4.873 4.350 0.000 0.000 0.391 3 T C -0.621 174.134 174.700 0.092 0.000 1.527 3 T CA -0.321 61.845 62.100 0.110 0.000 1.268 3 T CB 0.910 69.831 68.868 0.088 0.000 1.126 3 T HN 0.336 nan 8.240 nan 0.000 0.620 4 Q N 2.421 122.291 119.800 0.118 0.000 2.314 4 Q HA 0.677 5.017 4.340 0.000 0.000 0.259 4 Q C -0.211 175.840 176.000 0.085 0.000 0.951 4 Q CA -0.785 55.068 55.803 0.083 0.000 0.909 4 Q CB 1.114 29.893 28.738 0.069 0.000 1.236 4 Q HN 0.645 nan 8.270 nan 0.000 0.444 5 A N 5.564 128.419 122.820 0.058 0.000 2.466 5 A HA 0.360 4.680 4.320 0.000 0.000 0.238 5 A C -2.184 175.424 177.584 0.041 0.000 1.074 5 A CA -1.025 51.039 52.037 0.045 0.000 0.774 5 A CB -0.303 18.718 19.000 0.036 0.000 1.015 5 A HN 0.701 nan 8.150 nan 0.000 0.498 6 P HA 0.251 nan 4.420 nan 0.000 0.271 6 P C -0.364 176.944 177.300 0.014 0.000 1.216 6 P CA 0.304 63.402 63.100 -0.002 0.000 0.771 6 P CB 0.993 32.673 31.700 -0.035 0.000 0.864 7 T N 2.538 117.090 114.554 -0.004 0.000 2.993 7 T HA 0.487 4.837 4.350 0.000 0.000 0.312 7 T C -1.133 173.590 174.700 0.039 0.000 1.115 7 T CA -0.597 61.546 62.100 0.071 0.000 1.027 7 T CB 0.163 69.079 68.868 0.080 0.000 1.116 7 T HN -0.035 nan 8.240 nan 0.000 0.464 8 F N 3.523 123.488 119.950 0.026 0.000 2.502 8 F HA 0.256 4.783 4.527 0.000 0.000 0.371 8 F C 2.123 177.955 175.800 0.053 0.000 1.083 8 F CA 0.119 58.143 58.000 0.041 0.000 1.174 8 F CB 0.988 40.001 39.000 0.023 0.000 1.096 8 F HN 0.626 nan 8.300 nan 0.000 0.545 9 T N 1.693 116.356 114.554 0.181 0.000 2.867 9 T HA -0.163 4.187 4.350 0.000 0.000 0.268 9 T C 0.450 175.238 174.700 0.147 0.000 1.057 9 T CA 1.233 63.422 62.100 0.147 0.000 1.136 9 T CB -0.168 68.790 68.868 0.149 0.000 0.874 9 T HN 0.614 nan 8.240 nan 0.000 0.466 10 Q N 0.537 120.463 119.800 0.210 0.000 2.371 10 Q HA 0.297 4.637 4.340 0.000 0.000 0.244 10 Q C -3.088 173.060 176.000 0.247 0.000 0.882 10 Q CA -1.721 54.176 55.803 0.156 0.000 0.866 10 Q CB 1.928 30.688 28.738 0.037 0.000 1.399 10 Q HN 0.008 nan 8.270 nan 0.000 0.432 11 P HA -0.010 nan 4.420 nan 0.000 0.272 11 P C -0.367 177.002 177.300 0.114 0.000 1.248 11 P CA -0.109 63.021 63.100 0.049 0.000 0.799 11 P CB 0.570 32.225 31.700 -0.075 0.000 0.997 12 L N 0.462 121.722 121.223 0.061 0.000 2.473 12 L HA 0.116 4.456 4.340 0.000 0.000 0.268 12 L C 0.832 177.799 176.870 0.162 0.000 1.215 12 L CA 0.298 55.249 54.840 0.183 0.000 0.823 12 L CB -0.119 42.040 42.059 0.166 0.000 1.099 12 L HN 0.365 nan 8.230 nan 0.000 0.483 13 Q N 0.897 120.839 119.800 0.237 0.000 2.356 13 Q HA 0.357 4.697 4.340 0.000 0.000 0.270 13 Q C -1.041 175.086 176.000 0.213 0.000 1.058 13 Q CA -0.711 55.190 55.803 0.163 0.000 0.802 13 Q CB 2.242 31.039 28.738 0.097 0.000 1.303 13 Q HN 0.552 nan 8.270 nan 0.000 0.444 14 S N 1.235 117.035 115.700 0.168 0.000 2.568 14 S HA 0.300 4.770 4.470 0.000 0.000 0.282 14 S C 0.104 174.732 174.600 0.047 0.000 1.338 14 S CA -0.568 57.738 58.200 0.175 0.000 1.045 14 S CB 0.565 63.840 63.200 0.124 0.000 0.873 14 S HN 0.472 nan 8.310 nan 0.000 0.516 15 V N 0.161 120.059 119.914 -0.027 0.000 2.876 15 V HA 0.864 4.984 4.120 0.000 0.000 0.312 15 V C -0.874 175.172 176.094 -0.079 0.000 1.085 15 V CA -0.892 61.335 62.300 -0.123 0.000 0.945 15 V CB 1.861 33.502 31.823 -0.304 0.000 1.017 15 V HN 0.526 nan 8.190 nan 0.000 0.428 16 V N 4.132 124.006 119.914 -0.066 0.000 2.487 16 V HA 0.859 4.979 4.120 0.000 0.000 0.298 16 V C -0.004 176.057 176.094 -0.056 0.000 1.028 16 V CA -0.130 62.145 62.300 -0.041 0.000 0.860 16 V CB 1.214 33.025 31.823 -0.020 0.000 0.991 16 V HN 1.337 nan 8.190 nan 0.000 0.427 17 V N 2.313 122.196 119.914 -0.052 0.000 3.159 17 V HA 0.632 4.752 4.120 0.000 0.000 0.308 17 V C -0.774 175.300 176.094 -0.034 0.000 1.190 17 V CA -1.008 61.260 62.300 -0.054 0.000 1.037 17 V CB 2.290 34.064 31.823 -0.082 0.000 1.060 17 V HN 0.767 nan 8.190 nan 0.000 0.437 18 L N 2.080 123.285 121.223 -0.031 0.000 2.313 18 L HA 0.437 4.777 4.340 0.000 0.000 0.282 18 L C 0.790 177.650 176.870 -0.017 0.000 1.092 18 L CA -0.055 54.773 54.840 -0.020 0.000 0.831 18 L CB 1.085 43.133 42.059 -0.018 0.000 1.159 18 L HN 1.150 nan 8.230 nan 0.000 0.442 19 E N 4.170 124.364 120.200 -0.009 0.000 2.765 19 E HA -0.011 4.339 4.350 0.000 0.000 0.256 19 E C 0.947 177.542 176.600 -0.007 0.000 0.935 19 E CA 1.142 57.539 56.400 -0.004 0.000 0.954 19 E CB 0.220 29.921 29.700 0.002 0.000 0.908 19 E HN 0.922 nan 8.360 nan 0.000 0.500 20 G N 2.926 111.721 108.800 -0.008 0.000 2.213 20 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 20 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 20 G C 0.212 175.103 174.900 -0.016 0.000 0.992 20 G CA 0.283 45.377 45.100 -0.009 0.000 0.632 20 G HN 0.960 nan 8.290 nan 0.000 0.511 21 S N -0.749 114.938 115.700 -0.022 0.000 2.719 21 S HA 0.769 5.239 4.470 0.000 0.000 0.285 21 S C 0.117 174.693 174.600 -0.040 0.000 1.137 21 S CA 0.416 58.598 58.200 -0.030 0.000 1.012 21 S CB 1.925 65.105 63.200 -0.034 0.000 1.134 21 S HN 0.709 nan 8.310 nan 0.000 0.544 22 T N 0.393 114.919 114.554 -0.048 0.000 2.889 22 T HA 0.631 4.981 4.350 0.000 0.000 0.291 22 T C -0.348 174.296 174.700 -0.094 0.000 0.995 22 T CA -0.130 61.933 62.100 -0.062 0.000 1.092 22 T CB 0.294 69.129 68.868 -0.054 0.000 0.954 22 T HN 1.007 nan 8.240 nan 0.000 0.506 23 A N 2.933 125.678 122.820 -0.125 0.000 2.401 23 A HA 0.766 5.086 4.320 0.000 0.000 0.310 23 A C -0.454 176.986 177.584 -0.240 0.000 1.075 23 A CA -0.623 51.287 52.037 -0.212 0.000 0.746 23 A CB 1.852 20.695 19.000 -0.261 0.000 1.277 23 A HN 0.731 nan 8.150 nan 0.000 0.425 24 T N 1.641 116.000 114.554 -0.325 0.000 3.011 24 T HA 0.501 4.851 4.350 0.000 0.000 0.303 24 T C -1.276 173.245 174.700 -0.298 0.000 0.997 24 T CA -0.005 61.956 62.100 -0.231 0.000 1.007 24 T CB 0.220 69.025 68.868 -0.106 0.000 1.017 24 T HN 0.370 nan 8.240 nan 0.000 0.443 25 F N 2.585 122.529 119.950 -0.009 0.000 2.408 25 F HA 0.551 5.078 4.527 0.000 0.000 0.344 25 F C 0.781 176.715 175.800 0.224 0.000 1.112 25 F CA -0.698 57.377 58.000 0.127 0.000 1.096 25 F CB 1.240 40.388 39.000 0.247 0.000 1.129 25 F HN 0.515 nan 8.300 nan 0.000 0.486 26 E N 2.637 123.079 120.200 0.402 0.000 2.293 26 E HA 0.843 5.193 4.350 0.000 0.000 0.270 26 E C -1.858 174.983 176.600 0.402 0.000 0.879 26 E CA -0.942 55.682 56.400 0.374 0.000 0.756 26 E CB 2.095 31.951 29.700 0.258 0.000 1.208 26 E HN 0.715 nan 8.360 nan 0.000 0.428 27 A N 2.934 126.019 122.820 0.443 0.000 2.594 27 A HA 0.619 4.939 4.320 0.000 0.000 0.295 27 A C -1.844 176.028 177.584 0.480 0.000 1.071 27 A CA -0.759 51.545 52.037 0.446 0.000 0.685 27 A CB 1.337 20.603 19.000 0.443 0.000 1.285 27 A HN 0.726 nan 8.150 nan 0.000 0.405 28 H N -0.223 118.938 119.070 0.151 0.000 2.524 28 H HA 0.810 5.366 4.556 0.000 0.000 0.353 28 H C -0.769 174.549 175.328 -0.018 0.000 1.136 28 H CA -0.497 55.599 56.048 0.080 0.000 1.193 28 H CB 1.427 31.239 29.762 0.083 0.000 1.558 28 H HN 0.582 nan 8.280 nan 0.000 0.515 29 I N 0.949 121.531 120.570 0.020 0.000 2.865 29 I HA 0.417 4.587 4.170 0.000 0.000 0.302 29 I C -0.452 175.648 176.117 -0.028 0.000 1.140 29 I CA -0.438 60.789 61.300 -0.121 0.000 1.021 29 I CB 2.258 40.117 38.000 -0.235 0.000 1.233 29 I HN 0.499 nan 8.210 nan 0.000 0.427 30 S N 1.501 117.178 115.700 -0.038 0.000 2.704 30 S HA 1.008 5.478 4.470 0.000 0.000 0.296 30 S C -0.374 174.240 174.600 0.024 0.000 1.138 30 S CA -0.644 57.567 58.200 0.019 0.000 0.875 30 S CB 2.266 65.488 63.200 0.037 0.000 1.151 30 S HN 1.145 nan 8.310 nan 0.000 0.500 31 G N -0.129 108.716 108.800 0.075 0.000 2.347 31 G HA2 0.382 4.342 3.960 0.000 0.000 0.321 31 G HA3 0.382 4.342 3.960 0.000 0.000 0.321 31 G C -2.133 172.887 174.900 0.200 0.000 1.412 31 G CA -0.850 44.310 45.100 0.100 0.000 0.990 31 G HN 0.831 nan 8.290 nan 0.000 0.637 32 F N 0.779 120.733 119.950 0.006 0.000 2.651 32 F HA 0.555 5.082 4.527 0.000 0.000 0.327 32 F C -2.548 173.257 175.800 0.008 0.000 1.133 32 F CA -1.055 56.949 58.000 0.007 0.000 1.076 32 F CB 2.363 41.365 39.000 0.003 0.000 1.315 32 F HN 0.472 nan 8.300 nan 0.000 0.499 33 P HA 0.134 nan 4.420 nan 0.000 0.270 33 P C -0.769 176.338 177.300 -0.322 0.000 1.223 33 P CA -0.212 62.468 63.100 -0.700 0.000 0.785 33 P CB 0.577 32.016 31.700 -0.435 0.000 0.923 34 V N 3.291 123.009 119.914 -0.325 0.000 2.681 34 V HA -0.035 4.085 4.120 0.000 0.000 0.306 34 V C -1.770 174.326 176.094 0.003 0.000 1.077 34 V CA -0.668 61.580 62.300 -0.087 0.000 1.224 34 V CB -1.094 30.680 31.823 -0.083 0.000 0.879 34 V HN 0.606 nan 8.190 nan 0.000 0.494 35 P HA 0.106 nan 4.420 nan 0.000 0.268 35 P C -0.155 177.199 177.300 0.089 0.000 1.208 35 P CA -0.067 63.061 63.100 0.046 0.000 0.777 35 P CB 0.422 32.115 31.700 -0.012 0.000 0.875 36 E N 0.717 120.915 120.200 -0.003 0.000 2.283 36 E HA 0.295 4.645 4.350 0.000 0.000 0.278 36 E C -0.452 176.026 176.600 -0.203 0.000 1.027 36 E CA -0.455 55.925 56.400 -0.033 0.000 0.843 36 E CB 1.229 30.919 29.700 -0.018 0.000 1.062 36 E HN 0.115 nan 8.360 nan 0.000 0.401 37 V N 1.920 121.603 119.914 -0.385 0.000 2.769 37 V HA 0.498 4.618 4.120 0.000 0.000 0.312 37 V C -0.417 175.509 176.094 -0.281 0.000 1.061 37 V CA -0.360 61.613 62.300 -0.546 0.000 0.931 37 V CB 2.063 33.136 31.823 -1.251 0.000 1.010 37 V HN 0.890 nan 8.190 nan 0.000 0.433 38 S N 2.648 118.199 115.700 -0.248 0.000 2.543 38 S HA 0.695 5.165 4.470 0.000 0.000 0.274 38 S C -1.914 172.580 174.600 -0.177 0.000 1.149 38 S CA -0.913 57.220 58.200 -0.111 0.000 0.866 38 S CB 1.126 64.274 63.200 -0.086 0.000 1.111 38 S HN 0.504 nan 8.310 nan 0.000 0.457 39 W N 0.791 121.954 121.300 -0.228 0.000 2.706 39 W HA 0.835 5.495 4.660 0.000 0.000 0.346 39 W C -1.154 175.105 176.519 -0.433 0.000 1.071 39 W CA -0.794 56.476 57.345 -0.125 0.000 1.206 39 W CB 1.110 30.542 29.460 -0.046 0.000 1.413 39 W HN 0.611 nan 8.180 nan 0.000 0.542 40 F N 0.957 120.984 119.950 0.128 0.000 2.588 40 F HA 0.514 5.041 4.527 0.000 0.000 0.310 40 F C -0.097 175.592 175.800 -0.186 0.000 1.082 40 F CA -1.442 56.542 58.000 -0.026 0.000 0.929 40 F CB 2.036 40.998 39.000 -0.062 0.000 1.254 40 F HN 0.078 nan 8.300 nan 0.000 0.455 41 R N 1.622 122.066 120.500 -0.093 0.000 2.343 41 R HA 0.300 4.640 4.340 0.000 0.000 0.320 41 R C -0.958 175.255 176.300 -0.145 0.000 0.956 41 R CA -0.359 55.531 56.100 -0.350 0.000 0.836 41 R CB 0.760 30.785 30.300 -0.459 0.000 1.151 41 R HN 0.757 nan 8.270 nan 0.000 0.450 42 D N 3.502 123.816 120.400 -0.143 0.000 2.701 42 D HA -0.206 4.434 4.640 0.000 0.000 0.235 42 D C 0.833 177.116 176.300 -0.029 0.000 1.155 42 D CA 1.883 55.843 54.000 -0.067 0.000 0.649 42 D CB -0.865 39.905 40.800 -0.050 0.000 1.050 42 D HN 1.072 nan 8.370 nan 0.000 0.425 43 G N -1.031 107.761 108.800 -0.012 0.000 2.284 43 G HA2 -0.378 3.582 3.960 0.000 0.000 0.247 43 G HA3 -0.378 3.582 3.960 0.000 0.000 0.247 43 G C 0.348 175.341 174.900 0.154 0.000 1.012 43 G CA 0.525 45.623 45.100 -0.004 0.000 0.618 43 G HN 0.451 nan 8.290 nan 0.000 0.521 44 Q N 0.321 120.207 119.800 0.144 0.000 2.288 44 Q HA 0.642 4.982 4.340 0.000 0.000 0.254 44 Q C 0.618 176.720 176.000 0.170 0.000 0.932 44 Q CA -0.213 55.680 55.803 0.150 0.000 0.902 44 Q CB 1.841 30.604 28.738 0.042 0.000 1.203 44 Q HN 0.454 nan 8.270 nan 0.000 0.415 45 V N 3.859 123.804 119.914 0.052 0.000 2.999 45 V HA 0.102 4.222 4.120 0.000 0.000 0.307 45 V C -0.228 175.723 176.094 -0.238 0.000 1.084 45 V CA 0.045 62.115 62.300 -0.382 0.000 1.155 45 V CB 0.419 32.044 31.823 -0.330 0.000 0.975 45 V HN 0.646 nan 8.190 nan 0.000 0.490 46 I N 6.123 126.523 120.570 -0.284 0.000 2.354 46 I HA 0.466 4.636 4.170 0.000 0.000 0.292 46 I C 0.109 176.168 176.117 -0.097 0.000 0.989 46 I CA 0.088 61.312 61.300 -0.126 0.000 1.188 46 I CB 1.377 39.346 38.000 -0.053 0.000 1.342 46 I HN 0.822 nan 8.210 nan 0.000 0.457 47 S N 2.255 117.917 115.700 -0.064 0.000 2.651 47 S HA 0.327 4.797 4.470 0.000 0.000 0.279 47 S C 0.672 175.252 174.600 -0.032 0.000 1.148 47 S CA -0.318 57.854 58.200 -0.047 0.000 0.837 47 S CB 1.666 64.840 63.200 -0.043 0.000 1.138 47 S HN 0.674 nan 8.310 nan 0.000 0.478 48 T N -0.576 113.962 114.554 -0.026 0.000 3.077 48 T HA -0.007 4.343 4.350 0.000 0.000 0.269 48 T C 1.448 176.140 174.700 -0.014 0.000 1.146 48 T CA 1.356 63.444 62.100 -0.019 0.000 1.091 48 T CB -0.634 68.224 68.868 -0.017 0.000 0.892 48 T HN 0.446 nan 8.240 nan 0.000 0.533 49 S N 1.054 116.745 115.700 -0.015 0.000 2.446 49 S HA 0.006 4.476 4.470 0.000 0.000 0.225 49 S C 2.291 176.886 174.600 -0.008 0.000 1.016 49 S CA 1.121 59.315 58.200 -0.011 0.000 0.943 49 S CB -0.209 62.984 63.200 -0.012 0.000 0.786 49 S HN 0.816 nan 8.310 nan 0.000 0.508 50 T N -0.692 113.855 114.554 -0.012 0.000 3.037 50 T HA 0.305 4.655 4.350 0.000 0.000 0.252 50 T C 0.404 175.106 174.700 0.003 0.000 1.073 50 T CA 0.114 62.210 62.100 -0.007 0.000 1.091 50 T CB 0.034 68.892 68.868 -0.016 0.000 0.935 50 T HN 0.225 nan 8.240 nan 0.000 0.488 51 L N 2.107 123.332 121.223 0.003 0.000 2.457 51 L HA 0.432 4.772 4.340 0.000 0.000 0.259 51 L C -2.759 174.114 176.870 0.004 0.000 1.377 51 L CA -2.122 52.727 54.840 0.015 0.000 0.887 51 L CB 1.811 43.890 42.059 0.033 0.000 1.085 51 L HN 0.006 nan 8.230 nan 0.000 0.509 52 P HA 0.072 nan 4.420 nan 0.000 0.263 52 P C 0.888 178.186 177.300 -0.004 0.000 1.175 52 P CA 1.217 64.316 63.100 -0.002 0.000 0.761 52 P CB 0.702 32.403 31.700 0.000 0.000 0.794 53 G N 1.152 109.946 108.800 -0.010 0.000 2.179 53 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 53 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 53 G C 0.189 175.076 174.900 -0.023 0.000 0.977 53 G CA 0.131 45.222 45.100 -0.014 0.000 0.641 53 G HN 0.670 nan 8.290 nan 0.000 0.533 54 V N -1.632 118.266 119.914 -0.027 0.000 2.788 54 V HA 0.487 4.607 4.120 0.000 0.000 0.307 54 V C 0.321 176.379 176.094 -0.060 0.000 1.069 54 V CA 0.181 62.452 62.300 -0.048 0.000 1.173 54 V CB 1.009 32.797 31.823 -0.058 0.000 0.925 54 V HN 0.406 nan 8.190 nan 0.000 0.492 55 Q N 3.849 123.602 119.800 -0.079 0.000 2.357 55 Q HA 0.677 5.017 4.340 0.000 0.000 0.266 55 Q C -0.892 175.040 176.000 -0.113 0.000 1.021 55 Q CA -0.194 55.566 55.803 -0.072 0.000 0.784 55 Q CB 2.052 30.760 28.738 -0.050 0.000 1.243 55 Q HN 0.801 nan 8.270 nan 0.000 0.465 56 I N 1.820 122.330 120.570 -0.100 0.000 2.441 56 I HA 0.502 4.672 4.170 0.000 0.000 0.295 56 I C -0.219 175.901 176.117 0.005 0.000 0.994 56 I CA -0.560 60.669 61.300 -0.118 0.000 1.144 56 I CB 1.850 39.762 38.000 -0.147 0.000 1.314 56 I HN 0.566 nan 8.210 nan 0.000 0.445 57 S N 4.950 120.693 115.700 0.072 0.000 2.564 57 S HA 0.730 5.200 4.470 0.000 0.000 0.274 57 S C -1.044 173.732 174.600 0.294 0.000 1.124 57 S CA -0.695 57.589 58.200 0.139 0.000 0.869 57 S CB 2.583 65.831 63.200 0.080 0.000 1.105 57 S HN 0.485 nan 8.310 nan 0.000 0.472 58 F N 1.969 121.960 119.950 0.069 0.000 3.164 58 F HA 0.626 5.153 4.527 0.000 0.000 0.375 58 F C -1.051 174.763 175.800 0.023 0.000 1.257 58 F CA -0.171 57.871 58.000 0.071 0.000 1.171 58 F CB 0.799 39.858 39.000 0.098 0.000 1.588 58 F HN 1.062 nan 8.300 nan 0.000 0.604 59 S N 2.843 118.387 115.700 -0.261 0.000 2.552 59 S HA 0.496 4.966 4.470 0.000 0.000 0.272 59 S C -0.943 173.525 174.600 -0.219 0.000 1.150 59 S CA -0.829 57.165 58.200 -0.343 0.000 0.849 59 S CB 1.975 65.063 63.200 -0.186 0.000 1.113 59 S HN 0.404 nan 8.310 nan 0.000 0.458 60 D N 0.450 120.723 120.400 -0.212 0.000 2.981 60 D HA -0.107 4.533 4.640 0.000 0.000 0.223 60 D C 1.208 177.430 176.300 -0.129 0.000 1.151 60 D CA 2.619 56.538 54.000 -0.134 0.000 0.827 60 D CB -1.516 39.228 40.800 -0.093 0.000 1.101 60 D HN 1.951 nan 8.370 nan 0.000 0.426 61 G N -0.213 108.500 108.800 -0.146 0.000 2.184 61 G HA2 -0.394 3.566 3.960 0.000 0.000 0.264 61 G HA3 -0.394 3.566 3.960 0.000 0.000 0.264 61 G C 0.376 175.227 174.900 -0.080 0.000 0.975 61 G CA 0.567 45.625 45.100 -0.070 0.000 0.642 61 G HN 0.572 nan 8.290 nan 0.000 0.536 62 R N 0.631 121.054 120.500 -0.128 0.000 2.265 62 R HA 0.664 5.004 4.340 0.000 0.000 0.328 62 R C -0.084 176.287 176.300 0.118 0.000 0.969 62 R CA 0.269 56.270 56.100 -0.165 0.000 0.832 62 R CB 0.844 30.961 30.300 -0.305 0.000 1.139 62 R HN 0.499 nan 8.270 nan 0.000 0.457 63 A N 4.952 127.919 122.820 0.245 0.000 2.304 63 A HA 0.508 4.828 4.320 0.000 0.000 0.323 63 A C -0.745 177.111 177.584 0.453 0.000 1.195 63 A CA -0.620 51.672 52.037 0.425 0.000 0.826 63 A CB 0.945 20.178 19.000 0.388 0.000 1.184 63 A HN 0.673 nan 8.150 nan 0.000 0.496 64 K N 1.471 122.103 120.400 0.386 0.000 2.422 64 K HA 0.599 4.919 4.320 0.000 0.000 0.251 64 K C -1.859 174.711 176.600 -0.050 0.000 0.933 64 K CA -0.539 55.886 56.287 0.230 0.000 0.798 64 K CB 2.555 35.131 32.500 0.125 0.000 1.238 64 K HN 0.673 nan 8.250 nan 0.000 0.428 65 L N 1.417 122.474 121.223 -0.277 0.000 2.404 65 L HA 0.457 4.797 4.340 0.000 0.000 0.272 65 L C -1.330 175.407 176.870 -0.222 0.000 0.980 65 L CA -0.160 54.347 54.840 -0.556 0.000 0.836 65 L CB 2.066 43.311 42.059 -1.357 0.000 1.238 65 L HN 0.498 nan 8.230 nan 0.000 0.408 66 T N 5.893 120.349 114.554 -0.164 0.000 2.841 66 T HA 0.587 4.937 4.350 0.000 0.000 0.283 66 T C -0.438 174.211 174.700 -0.086 0.000 1.000 66 T CA -0.237 61.802 62.100 -0.103 0.000 0.977 66 T CB 1.464 70.289 68.868 -0.072 0.000 0.979 66 T HN 0.411 nan 8.240 nan 0.000 0.446 67 I N 5.441 125.964 120.570 -0.077 0.000 2.405 67 I HA 0.265 4.435 4.170 0.000 0.000 0.280 67 I C -1.790 174.298 176.117 -0.049 0.000 1.027 67 I CA -2.479 58.790 61.300 -0.051 0.000 1.161 67 I CB 2.103 40.081 38.000 -0.037 0.000 1.300 67 I HN 0.385 nan 8.210 nan 0.000 0.463 68 P HA -0.155 nan 4.420 nan 0.000 0.215 68 P C 0.137 177.421 177.300 -0.028 0.000 1.157 68 P CA 1.051 64.132 63.100 -0.032 0.000 0.874 68 P CB 0.339 32.025 31.700 -0.024 0.000 0.790 69 A N -0.609 122.199 122.820 -0.020 0.000 2.466 69 A HA 0.492 4.812 4.320 0.000 0.000 0.291 69 A C -0.365 177.214 177.584 -0.009 0.000 1.234 69 A CA -0.656 51.372 52.037 -0.016 0.000 0.752 69 A CB 0.601 19.595 19.000 -0.010 0.000 1.153 69 A HN -0.022 nan 8.150 nan 0.000 0.458 70 V N 1.413 121.319 119.914 -0.013 0.000 2.686 70 V HA 0.799 4.919 4.120 0.000 0.000 0.295 70 V C 0.397 176.496 176.094 0.009 0.000 1.055 70 V CA 0.358 62.657 62.300 -0.002 0.000 1.050 70 V CB 0.783 32.597 31.823 -0.015 0.000 0.984 70 V HN 1.076 nan 8.190 nan 0.000 0.482 71 T N 0.807 115.375 114.554 0.024 0.000 2.950 71 T HA 0.483 4.833 4.350 0.000 0.000 0.288 71 T C 0.685 175.406 174.700 0.036 0.000 1.035 71 T CA -0.410 61.705 62.100 0.025 0.000 1.028 71 T CB 1.729 70.614 68.868 0.027 0.000 1.109 71 T HN 0.719 nan 8.240 nan 0.000 0.514 72 K N 0.955 121.374 120.400 0.031 0.000 2.113 72 K HA -0.052 4.268 4.320 0.000 0.000 0.208 72 K C 2.286 178.915 176.600 0.049 0.000 1.047 72 K CA 1.724 58.033 56.287 0.036 0.000 0.928 72 K CB -0.932 31.585 32.500 0.028 0.000 0.716 72 K HN 0.773 nan 8.250 nan 0.000 0.446 73 A N 0.503 123.351 122.820 0.047 0.000 2.172 73 A HA -0.094 4.226 4.320 0.000 0.000 0.216 73 A C 1.378 179.009 177.584 0.079 0.000 1.154 73 A CA 1.311 53.380 52.037 0.053 0.000 0.701 73 A CB -0.393 18.632 19.000 0.041 0.000 0.789 73 A HN 0.330 nan 8.150 nan 0.000 0.465 74 N N 0.562 119.321 118.700 0.099 0.000 2.446 74 N HA -0.004 4.736 4.740 0.000 0.000 0.179 74 N C 0.207 175.859 175.510 0.235 0.000 1.054 74 N CA 0.363 53.513 53.050 0.166 0.000 0.905 74 N CB -0.175 38.403 38.487 0.152 0.000 0.973 74 N HN 0.310 nan 8.380 nan 0.000 0.448 75 S N 0.112 115.911 115.700 0.166 0.000 2.558 75 S HA 0.404 4.874 4.470 0.000 0.000 0.291 75 S C 0.973 175.703 174.600 0.217 0.000 1.306 75 S CA 0.225 58.535 58.200 0.182 0.000 1.056 75 S CB 0.828 64.095 63.200 0.112 0.000 0.836 75 S HN 0.541 nan 8.310 nan 0.000 0.504 76 G N 1.746 110.713 108.800 0.277 0.000 2.324 76 G HA2 0.335 4.295 3.960 0.000 0.000 0.293 76 G HA3 0.335 4.295 3.960 0.000 0.000 0.293 76 G C -1.817 173.250 174.900 0.278 0.000 1.297 76 G CA -1.262 43.963 45.100 0.208 0.000 0.853 76 G HN 0.738 nan 8.290 nan 0.000 0.535 77 R N -0.637 119.933 120.500 0.116 0.000 2.349 77 R HA 0.628 4.968 4.340 0.000 0.000 0.299 77 R C -1.444 174.859 176.300 0.004 0.000 1.027 77 R CA -0.577 55.593 56.100 0.118 0.000 0.958 77 R CB 1.173 31.490 30.300 0.029 0.000 1.047 77 R HN 0.395 nan 8.270 nan 0.000 0.468 78 Y N 0.620 120.832 120.300 -0.148 0.000 2.352 78 Y HA 0.306 4.856 4.550 0.000 0.000 0.339 78 Y C -0.127 175.673 175.900 -0.167 0.000 0.992 78 Y CA -0.600 57.368 58.100 -0.219 0.000 1.100 78 Y CB 2.437 40.491 38.460 -0.675 0.000 1.192 78 Y HN 0.622 nan 8.280 nan 0.000 0.458 79 S N 3.870 119.604 115.700 0.056 0.000 2.503 79 S HA 0.598 5.068 4.470 0.000 0.000 0.301 79 S C -1.432 173.138 174.600 -0.051 0.000 1.087 79 S CA -0.719 57.470 58.200 -0.017 0.000 1.042 79 S CB 1.678 64.841 63.200 -0.062 0.000 1.043 79 S HN 0.502 nan 8.310 nan 0.000 0.489 80 L N 2.967 124.025 121.223 -0.275 0.000 2.298 80 L HA 0.579 4.919 4.340 0.000 0.000 0.284 80 L C -0.546 176.208 176.870 -0.193 0.000 1.013 80 L CA -0.167 54.313 54.840 -0.600 0.000 0.824 80 L CB 0.854 42.382 42.059 -0.885 0.000 1.221 80 L HN 0.582 nan 8.230 nan 0.000 0.418 81 K N 4.339 124.649 120.400 -0.151 0.000 2.235 81 K HA 0.823 5.143 4.320 0.000 0.000 0.266 81 K C -1.229 175.312 176.600 -0.098 0.000 0.980 81 K CA -0.536 55.731 56.287 -0.034 0.000 0.849 81 K CB 1.459 33.988 32.500 0.049 0.000 1.098 81 K HN 0.808 nan 8.250 nan 0.000 0.445 82 A N 3.222 126.005 122.820 -0.063 0.000 2.318 82 A HA 0.545 4.865 4.320 0.000 0.000 0.317 82 A C -0.772 176.773 177.584 -0.066 0.000 1.159 82 A CA -0.507 51.448 52.037 -0.138 0.000 0.799 82 A CB 1.390 20.247 19.000 -0.239 0.000 1.194 82 A HN 0.666 nan 8.150 nan 0.000 0.479 83 T N 2.158 116.674 114.554 -0.063 0.000 2.930 83 T HA 0.782 5.132 4.350 0.000 0.000 0.290 83 T C -0.508 174.178 174.700 -0.024 0.000 1.052 83 T CA -0.608 61.474 62.100 -0.030 0.000 1.017 83 T CB 1.546 70.403 68.868 -0.018 0.000 1.137 83 T HN 1.048 nan 8.240 nan 0.000 0.511 84 N N -1.038 117.655 118.700 -0.012 0.000 3.533 84 N HA 0.226 4.966 4.740 0.000 0.000 0.229 84 N C 0.959 176.468 175.510 -0.002 0.000 1.418 84 N CA -0.065 52.979 53.050 -0.010 0.000 0.880 84 N CB 0.212 38.692 38.487 -0.010 0.000 1.415 84 N HN 0.619 nan 8.380 nan 0.000 0.491 85 G N -0.330 108.470 108.800 -0.001 0.000 2.479 85 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 85 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 85 G C 0.562 175.470 174.900 0.015 0.000 1.115 85 G CA 1.268 46.372 45.100 0.006 0.000 0.757 85 G HN 0.571 nan 8.290 nan 0.000 0.560 86 S N -0.674 115.038 115.700 0.021 0.000 2.524 86 S HA 0.500 4.970 4.470 0.000 0.000 0.215 86 S C 0.930 175.542 174.600 0.020 0.000 0.986 86 S CA 0.279 58.494 58.200 0.025 0.000 0.911 86 S CB 0.779 64.002 63.200 0.039 0.000 0.805 86 S HN 0.862 nan 8.310 nan 0.000 0.501 87 G N 0.662 109.471 108.800 0.015 0.000 2.399 87 G HA2 0.451 4.411 3.960 0.000 0.000 0.256 87 G HA3 0.451 4.411 3.960 0.000 0.000 0.256 87 G C -2.090 172.815 174.900 0.009 0.000 1.236 87 G CA -0.535 44.572 45.100 0.012 0.000 0.914 87 G HN 0.234 nan 8.290 nan 0.000 0.482 88 Q N -0.908 118.900 119.800 0.013 0.000 2.522 88 Q HA 0.671 5.011 4.340 0.000 0.000 0.285 88 Q C -1.939 174.083 176.000 0.037 0.000 0.982 88 Q CA -0.411 55.399 55.803 0.012 0.000 0.805 88 Q CB 1.973 30.709 28.738 -0.002 0.000 1.457 88 Q HN 2.155 nan 8.270 nan 0.000 0.394 89 A N 1.409 124.269 122.820 0.067 0.000 2.540 89 A HA 0.740 5.060 4.320 0.000 0.000 0.297 89 A C -1.309 176.414 177.584 0.232 0.000 1.056 89 A CA -0.382 51.755 52.037 0.168 0.000 0.700 89 A CB 2.245 21.412 19.000 0.277 0.000 1.280 89 A HN 0.594 nan 8.150 nan 0.000 0.398 90 T N 0.921 115.526 114.554 0.085 0.000 2.893 90 T HA 0.776 5.126 4.350 0.000 0.000 0.291 90 T C -0.442 174.028 174.700 -0.383 0.000 1.028 90 T CA -0.565 61.495 62.100 -0.068 0.000 0.995 90 T CB 1.720 70.514 68.868 -0.123 0.000 1.051 90 T HN 1.097 nan 8.240 nan 0.000 0.470 91 S N 1.034 116.453 115.700 -0.469 0.000 2.571 91 S HA 0.696 5.167 4.470 0.000 0.000 0.284 91 S C -1.145 173.285 174.600 -0.284 0.000 1.128 91 S CA -0.473 57.382 58.200 -0.574 0.000 0.970 91 S CB 1.309 63.880 63.200 -1.047 0.000 1.039 91 S HN 0.659 nan 8.310 nan 0.000 0.485 92 T N 3.362 117.797 114.554 -0.198 0.000 2.861 92 T HA 0.852 5.202 4.350 0.000 0.000 0.287 92 T C -0.615 174.058 174.700 -0.045 0.000 1.003 92 T CA -0.343 61.692 62.100 -0.108 0.000 0.977 92 T CB 1.499 70.310 68.868 -0.095 0.000 0.996 92 T HN 0.982 nan 8.240 nan 0.000 0.448 93 A N 2.763 125.586 122.820 0.004 0.000 2.569 93 A HA 0.829 5.149 4.320 0.000 0.000 0.290 93 A C -1.143 176.549 177.584 0.179 0.000 1.136 93 A CA -0.964 51.141 52.037 0.113 0.000 0.710 93 A CB 1.392 20.535 19.000 0.237 0.000 1.303 93 A HN 0.750 nan 8.150 nan 0.000 0.413 94 E N -0.279 120.072 120.200 0.251 0.000 2.212 94 E HA 0.539 4.889 4.350 0.000 0.000 0.270 94 E C -1.435 175.402 176.600 0.396 0.000 0.956 94 E CA -0.841 55.729 56.400 0.282 0.000 0.825 94 E CB 2.332 32.136 29.700 0.174 0.000 1.167 94 E HN 0.447 nan 8.360 nan 0.000 0.400 95 L N 2.430 123.889 121.223 0.394 0.000 2.313 95 L HA 0.411 4.751 4.340 0.000 0.000 0.283 95 L C -1.750 175.211 176.870 0.152 0.000 1.013 95 L CA -0.374 54.617 54.840 0.250 0.000 0.816 95 L CB 0.846 43.023 42.059 0.196 0.000 1.236 95 L HN 0.458 nan 8.230 nan 0.000 0.419 96 L N 6.203 127.469 121.223 0.071 0.000 2.342 96 L HA 0.552 4.892 4.340 0.000 0.000 0.276 96 L C -0.817 176.069 176.870 0.025 0.000 0.997 96 L CA -0.604 54.269 54.840 0.055 0.000 0.838 96 L CB 1.902 43.988 42.059 0.044 0.000 1.224 96 L HN 0.318 nan 8.230 nan 0.000 0.416 97 V N 3.744 123.678 119.914 0.034 0.000 2.333 97 V HA 0.410 4.530 4.120 0.000 0.000 0.274 97 V C 0.114 176.218 176.094 0.016 0.000 1.028 97 V CA -0.758 61.553 62.300 0.018 0.000 0.851 97 V CB 1.140 32.980 31.823 0.029 0.000 1.000 97 V HN 0.504 nan 8.190 nan 0.000 0.456 98 K N 3.376 123.780 120.400 0.006 0.000 2.138 98 K HA 0.772 5.092 4.320 0.000 0.000 0.263 98 K C 0.045 176.647 176.600 0.003 0.000 0.965 98 K CA -0.260 56.030 56.287 0.005 0.000 0.868 98 K CB 2.306 34.807 32.500 0.001 0.000 1.083 98 K HN 0.723 nan 8.250 nan 0.000 0.443 99 A N 2.269 125.092 122.820 0.005 0.000 2.279 99 A HA 0.250 4.570 4.320 0.000 0.000 0.303 99 A C -0.182 177.403 177.584 0.001 0.000 1.108 99 A CA -0.467 51.572 52.037 0.004 0.000 0.830 99 A CB 0.224 19.228 19.000 0.006 0.000 1.106 99 A HN 0.713 nan 8.150 nan 0.000 0.493 100 E N 0.922 121.121 120.200 -0.000 0.000 2.493 100 E HA 0.234 4.584 4.350 0.000 0.000 0.255 100 E C -0.087 176.512 176.600 -0.001 0.000 0.999 100 E CA 0.721 57.120 56.400 -0.002 0.000 0.934 100 E CB 0.262 29.961 29.700 -0.002 0.000 0.940 100 E HN 0.670 nan 8.360 nan 0.000 0.473 101 T N -0.154 114.399 114.554 -0.002 0.000 2.912 101 T HA 0.741 5.091 4.350 0.000 0.000 0.299 101 T C -0.802 173.895 174.700 -0.005 0.000 1.052 101 T CA -0.994 61.104 62.100 -0.003 0.000 0.996 101 T CB 1.911 70.778 68.868 -0.002 0.000 1.070 101 T HN 0.373 nan 8.240 nan 0.000 0.465 102 A N 3.687 126.502 122.820 -0.008 0.000 2.459 102 A HA 0.855 5.175 4.320 0.000 0.000 0.296 102 A C -3.061 174.513 177.584 -0.017 0.000 1.039 102 A CA -1.852 50.178 52.037 -0.011 0.000 0.698 102 A CB 1.392 20.385 19.000 -0.011 0.000 1.261 102 A HN 0.687 nan 8.150 nan 0.000 0.405 103 P HA 0.266 nan 4.420 nan 0.000 0.269 103 P C -2.666 174.611 177.300 -0.037 0.000 1.215 103 P CA -0.985 62.103 63.100 -0.020 0.000 0.780 103 P CB -0.441 31.254 31.700 -0.009 0.000 0.898 104 P HA 0.044 nan 4.420 nan 0.000 0.264 104 P C -0.062 177.180 177.300 -0.097 0.000 1.183 104 P CA 0.727 63.759 63.100 -0.114 0.000 0.763 104 P CB 0.199 31.824 31.700 -0.124 0.000 0.807 105 N N 2.101 120.710 118.700 -0.152 0.000 2.229 105 N HA 0.373 5.113 4.740 0.000 0.000 0.298 105 N C -1.381 174.010 175.510 -0.197 0.000 1.114 105 N CA -0.607 52.397 53.050 -0.077 0.000 0.776 105 N CB 0.978 39.452 38.487 -0.020 0.000 1.501 105 N HN 0.081 nan 8.380 nan 0.000 0.474 106 F N 2.672 122.614 119.950 -0.013 0.000 2.303 106 F HA 0.282 4.809 4.527 0.000 0.000 0.368 106 F C 1.267 177.071 175.800 0.007 0.000 1.105 106 F CA -0.533 57.463 58.000 -0.008 0.000 1.153 106 F CB 1.293 40.281 39.000 -0.019 0.000 1.362 106 F HN 0.306 nan 8.300 nan 0.000 0.511 107 V N 1.934 121.915 119.914 0.112 0.000 2.970 107 V HA -0.103 4.017 4.120 0.000 0.000 0.260 107 V C 0.514 176.672 176.094 0.107 0.000 1.100 107 V CA 1.172 63.524 62.300 0.086 0.000 1.122 107 V CB -0.548 31.306 31.823 0.051 0.000 0.721 107 V HN 0.720 nan 8.190 nan 0.000 0.483 108 Q N -0.019 119.875 119.800 0.156 0.000 2.268 108 Q HA 0.470 4.810 4.340 0.000 0.000 0.266 108 Q C -0.897 175.218 176.000 0.192 0.000 1.006 108 Q CA -0.665 55.222 55.803 0.139 0.000 0.824 108 Q CB 2.001 30.809 28.738 0.116 0.000 1.306 108 Q HN 0.309 nan 8.270 nan 0.000 0.424 109 R N 1.448 122.017 120.500 0.114 0.000 2.596 109 R HA 0.466 4.806 4.340 0.000 0.000 0.267 109 R C -0.583 175.735 176.300 0.030 0.000 1.026 109 R CA -0.572 55.554 56.100 0.043 0.000 1.087 109 R CB 0.760 31.040 30.300 -0.033 0.000 1.132 109 R HN 0.549 nan 8.270 nan 0.000 0.531 110 L N 1.403 122.607 121.223 -0.031 0.000 2.499 110 L HA 0.038 4.378 4.340 0.000 0.000 0.281 110 L C -0.434 176.438 176.870 0.004 0.000 1.234 110 L CA 1.215 56.059 54.840 0.007 0.000 0.839 110 L CB 0.280 42.326 42.059 -0.023 0.000 1.104 110 L HN 0.496 nan 8.230 nan 0.000 0.500 111 Q N 2.013 121.826 119.800 0.022 0.000 2.274 111 Q HA 0.319 4.660 4.340 0.000 0.000 0.268 111 Q C -0.756 175.252 176.000 0.013 0.000 1.015 111 Q CA -0.622 55.190 55.803 0.014 0.000 0.775 111 Q CB 1.841 30.589 28.738 0.017 0.000 1.256 111 Q HN 0.667 nan 8.270 nan 0.000 0.442 112 S N 3.632 119.340 115.700 0.013 0.000 2.552 112 S HA 0.222 4.692 4.470 0.000 0.000 0.289 112 S C -0.016 174.590 174.600 0.010 0.000 1.304 112 S CA 0.482 58.693 58.200 0.018 0.000 1.063 112 S CB -0.003 63.208 63.200 0.019 0.000 0.848 112 S HN 0.520 nan 8.310 nan 0.000 0.499 113 M N 1.114 120.718 119.600 0.007 0.000 2.421 113 M HA 0.507 4.987 4.480 0.000 0.000 0.287 113 M C -1.251 175.049 176.300 -0.000 0.000 1.183 113 M CA -0.752 54.547 55.300 -0.001 0.000 0.916 113 M CB 1.977 34.571 32.600 -0.010 0.000 1.701 113 M HN 0.276 nan 8.290 nan 0.000 0.470 114 T N 3.060 117.614 114.554 -0.000 0.000 2.795 114 T HA 0.708 5.058 4.350 0.000 0.000 0.282 114 T C -0.049 174.645 174.700 -0.010 0.000 0.980 114 T CA -0.586 61.514 62.100 0.000 0.000 1.012 114 T CB 1.411 70.282 68.868 0.004 0.000 0.936 114 T HN 0.723 nan 8.240 nan 0.000 0.457 115 V N 1.074 120.979 119.914 -0.015 0.000 3.167 115 V HA 0.709 4.829 4.120 0.000 0.000 0.310 115 V C -0.762 175.311 176.094 -0.034 0.000 1.207 115 V CA -1.627 60.655 62.300 -0.030 0.000 1.059 115 V CB 1.946 33.741 31.823 -0.046 0.000 1.079 115 V HN 0.731 nan 8.190 nan 0.000 0.446 116 R N 0.696 121.167 120.500 -0.048 0.000 2.428 116 R HA 0.414 4.754 4.340 0.000 0.000 0.294 116 R C -0.191 176.054 176.300 -0.092 0.000 1.000 116 R CA -0.616 55.452 56.100 -0.052 0.000 0.960 116 R CB 1.308 31.582 30.300 -0.043 0.000 1.076 116 R HN 0.927 nan 8.270 nan 0.000 0.475 117 Q N 0.736 120.485 119.800 -0.085 0.000 2.436 117 Q HA -0.087 4.253 4.340 0.000 0.000 0.326 117 Q C 0.586 176.447 176.000 -0.232 0.000 1.079 117 Q CA 1.641 57.353 55.803 -0.151 0.000 1.049 117 Q CB 0.096 28.807 28.738 -0.046 0.000 1.047 117 Q HN 0.914 nan 8.270 nan 0.000 0.386 118 G N 2.617 111.145 108.800 -0.453 0.000 2.141 118 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 118 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 118 G C -0.013 174.743 174.900 -0.240 0.000 0.984 118 G CA 0.070 44.934 45.100 -0.393 0.000 0.660 118 G HN 0.626 nan 8.290 nan 0.000 0.525 119 S N -0.298 115.275 115.700 -0.212 0.000 2.601 119 S HA 0.533 5.003 4.470 0.000 0.000 0.271 119 S C 0.337 174.849 174.600 -0.146 0.000 1.305 119 S CA -0.238 57.877 58.200 -0.141 0.000 1.022 119 S CB 1.587 64.723 63.200 -0.106 0.000 0.940 119 S HN 0.595 nan 8.310 nan 0.000 0.525 120 Q N 1.521 121.256 119.800 -0.108 0.000 2.259 120 Q HA 0.535 4.875 4.340 0.000 0.000 0.249 120 Q C -1.546 174.399 176.000 -0.091 0.000 0.914 120 Q CA -0.344 55.398 55.803 -0.103 0.000 0.904 120 Q CB 0.734 29.425 28.738 -0.079 0.000 1.213 120 Q HN 0.435 nan 8.270 nan 0.000 0.428 121 V N 4.640 124.496 119.914 -0.097 0.000 2.638 121 V HA 0.492 4.612 4.120 0.000 0.000 0.306 121 V C -0.671 175.380 176.094 -0.073 0.000 1.052 121 V CA -0.735 61.515 62.300 -0.083 0.000 0.885 121 V CB 2.027 33.793 31.823 -0.095 0.000 0.999 121 V HN 0.777 nan 8.190 nan 0.000 0.424 122 R N 4.434 124.903 120.500 -0.051 0.000 2.360 122 R HA 0.612 4.952 4.340 0.000 0.000 0.318 122 R C -1.501 174.795 176.300 -0.008 0.000 0.950 122 R CA -0.593 55.489 56.100 -0.029 0.000 0.837 122 R CB 1.356 31.647 30.300 -0.016 0.000 1.165 122 R HN 0.616 nan 8.270 nan 0.000 0.458 123 L N 5.816 127.046 121.223 0.011 0.000 2.277 123 L HA 0.341 4.681 4.340 0.000 0.000 0.284 123 L C -0.040 176.935 176.870 0.175 0.000 1.028 123 L CA -0.487 54.397 54.840 0.074 0.000 0.835 123 L CB 1.361 43.464 42.059 0.074 0.000 1.215 123 L HN 0.497 nan 8.230 nan 0.000 0.425 124 Q N 3.450 123.350 119.800 0.166 0.000 2.394 124 Q HA 0.799 5.139 4.340 0.000 0.000 0.273 124 Q C -0.887 175.252 176.000 0.232 0.000 1.089 124 Q CA -0.950 54.986 55.803 0.221 0.000 0.812 124 Q CB 2.980 31.810 28.738 0.153 0.000 1.353 124 Q HN 0.384 nan 8.270 nan 0.000 0.438 125 V N -1.255 118.842 119.914 0.305 0.000 3.126 125 V HA 0.741 4.861 4.120 0.000 0.000 0.314 125 V C -0.824 175.439 176.094 0.281 0.000 1.138 125 V CA -1.247 61.237 62.300 0.306 0.000 1.034 125 V CB 2.210 34.271 31.823 0.396 0.000 1.075 125 V HN 0.845 nan 8.190 nan 0.000 0.442 126 R N 0.608 121.248 120.500 0.233 0.000 2.483 126 R HA 0.790 5.131 4.340 0.000 0.000 0.303 126 R C -1.835 174.492 176.300 0.044 0.000 0.987 126 R CA -0.464 55.733 56.100 0.162 0.000 0.881 126 R CB 2.270 32.639 30.300 0.115 0.000 1.177 126 R HN 0.688 nan 8.270 nan 0.000 0.451 127 V N 2.121 122.034 119.914 -0.002 0.000 2.604 127 V HA 0.529 4.649 4.120 0.000 0.000 0.305 127 V C 0.011 176.044 176.094 -0.102 0.000 1.043 127 V CA -0.676 61.476 62.300 -0.247 0.000 0.888 127 V CB 2.255 33.783 31.823 -0.492 0.000 0.995 127 V HN 0.914 nan 8.190 nan 0.000 0.429 128 T N 0.462 114.931 114.554 -0.141 0.000 2.907 128 T HA 0.953 5.303 4.350 0.000 0.000 0.292 128 T C -0.224 174.426 174.700 -0.084 0.000 1.043 128 T CA -0.405 61.655 62.100 -0.067 0.000 1.003 128 T CB 2.075 70.919 68.868 -0.039 0.000 1.084 128 T HN 1.418 nan 8.240 nan 0.000 0.483 129 G N 0.665 109.437 108.800 -0.046 0.000 2.411 129 G HA2 0.542 4.502 3.960 0.000 0.000 0.295 129 G HA3 0.542 4.502 3.960 0.000 0.000 0.295 129 G C -1.941 172.948 174.900 -0.019 0.000 1.542 129 G CA -0.960 44.115 45.100 -0.041 0.000 0.814 129 G HN 0.957 nan 8.290 nan 0.000 0.557 130 I N 1.559 122.120 120.570 -0.015 0.000 2.563 130 I HA 0.304 4.474 4.170 0.000 0.000 0.285 130 I C -2.614 173.499 176.117 -0.006 0.000 1.123 130 I CA -2.004 59.291 61.300 -0.007 0.000 1.059 130 I CB 2.959 40.956 38.000 -0.004 0.000 1.229 130 I HN 0.203 nan 8.210 nan 0.000 0.442 131 P HA 0.141 nan 4.420 nan 0.000 0.274 131 P C -0.173 177.126 177.300 -0.001 0.000 1.256 131 P CA -0.198 62.902 63.100 0.001 0.000 0.795 131 P CB 0.380 32.083 31.700 0.004 0.000 1.038 132 T N 3.092 117.651 114.554 0.009 0.000 2.822 132 T HA 0.112 4.462 4.350 0.000 0.000 0.288 132 T C -1.995 172.709 174.700 0.007 0.000 0.991 132 T CA -0.073 62.037 62.100 0.018 0.000 1.176 132 T CB -0.998 67.895 68.868 0.041 0.000 0.951 132 T HN 0.355 nan 8.240 nan 0.000 0.526 133 P HA 0.318 nan 4.420 nan 0.000 0.277 133 P C -0.611 176.664 177.300 -0.042 0.000 1.240 133 P CA -0.648 62.422 63.100 -0.050 0.000 0.798 133 P CB 0.539 32.169 31.700 -0.116 0.000 0.979 134 V N 2.749 122.642 119.914 -0.034 0.000 2.498 134 V HA 0.295 4.415 4.120 0.000 0.000 0.279 134 V C 0.480 176.530 176.094 -0.073 0.000 1.048 134 V CA -0.245 62.046 62.300 -0.016 0.000 0.967 134 V CB 1.230 33.060 31.823 0.011 0.000 0.988 134 V HN 0.443 nan 8.190 nan 0.000 0.473 135 V N 3.553 123.407 119.914 -0.100 0.000 2.604 135 V HA 0.767 4.887 4.120 0.000 0.000 0.305 135 V C -0.644 175.429 176.094 -0.035 0.000 1.043 135 V CA -0.755 61.432 62.300 -0.189 0.000 0.888 135 V CB 1.800 33.276 31.823 -0.577 0.000 0.995 135 V HN 0.863 nan 8.190 nan 0.000 0.429 136 K N 4.021 124.407 120.400 -0.025 0.000 2.435 136 K HA 0.713 5.033 4.320 0.000 0.000 0.251 136 K C -1.718 174.841 176.600 -0.068 0.000 0.954 136 K CA -0.448 55.853 56.287 0.022 0.000 0.820 136 K CB 2.587 35.078 32.500 -0.015 0.000 1.292 136 K HN 0.633 nan 8.250 nan 0.000 0.436 137 F N 1.071 120.945 119.950 -0.127 0.000 2.492 137 F HA 0.484 5.011 4.527 0.000 0.000 0.327 137 F C -0.497 175.127 175.800 -0.293 0.000 1.079 137 F CA -0.368 57.614 58.000 -0.031 0.000 0.967 137 F CB 1.081 40.109 39.000 0.046 0.000 1.169 137 F HN 0.349 nan 8.300 nan 0.000 0.472 138 Y N 0.738 121.131 120.300 0.155 0.000 2.553 138 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 138 Y C -0.465 175.373 175.900 -0.104 0.000 1.019 138 Y CA -1.232 56.874 58.100 0.009 0.000 1.032 138 Y CB 2.334 40.773 38.460 -0.035 0.000 1.284 138 Y HN 0.436 nan 8.280 nan 0.000 0.466 139 R N 1.287 121.727 120.500 -0.100 0.000 2.575 139 R HA 0.344 4.684 4.340 0.000 0.000 0.293 139 R C -1.385 174.775 176.300 -0.234 0.000 0.983 139 R CA -0.599 55.237 56.100 -0.440 0.000 0.887 139 R CB 1.110 31.006 30.300 -0.674 0.000 1.184 139 R HN 0.856 nan 8.270 nan 0.000 0.445 140 D N 3.377 123.639 120.400 -0.229 0.000 2.706 140 D HA -0.206 4.434 4.640 0.000 0.000 0.230 140 D C 0.956 177.216 176.300 -0.067 0.000 1.184 140 D CA 2.170 56.097 54.000 -0.121 0.000 0.628 140 D CB -0.819 39.917 40.800 -0.106 0.000 1.019 140 D HN 1.023 nan 8.370 nan 0.000 0.415 141 G N -1.650 107.125 108.800 -0.042 0.000 2.284 141 G HA2 -0.173 3.787 3.960 0.000 0.000 0.247 141 G HA3 -0.173 3.787 3.960 0.000 0.000 0.247 141 G C 0.494 175.463 174.900 0.115 0.000 1.012 141 G CA 0.281 45.373 45.100 -0.013 0.000 0.618 141 G HN 1.220 nan 8.290 nan 0.000 0.521 142 A N 0.350 123.235 122.820 0.109 0.000 2.301 142 A HA 0.704 5.025 4.320 0.000 0.000 0.312 142 A C 0.312 177.964 177.584 0.113 0.000 1.182 142 A CA 0.535 52.644 52.037 0.119 0.000 0.826 142 A CB 0.745 19.748 19.000 0.005 0.000 1.134 142 A HN 0.695 nan 8.150 nan 0.000 0.501 143 E N 1.652 121.842 120.200 -0.017 0.000 2.398 143 E HA 0.295 4.645 4.350 0.000 0.000 0.263 143 E C -0.981 175.463 176.600 -0.261 0.000 1.046 143 E CA -0.043 56.075 56.400 -0.470 0.000 0.908 143 E CB 0.385 29.813 29.700 -0.453 0.000 0.963 143 E HN 0.533 nan 8.360 nan 0.000 0.431 144 I N 3.925 124.338 120.570 -0.263 0.000 2.339 144 I HA 0.114 4.285 4.170 0.000 0.000 0.290 144 I C -0.275 175.791 176.117 -0.085 0.000 0.994 144 I CA -0.886 60.325 61.300 -0.148 0.000 1.191 144 I CB 1.581 39.511 38.000 -0.118 0.000 1.343 144 I HN 0.401 nan 8.210 nan 0.000 0.458 145 Q N 4.290 124.056 119.800 -0.058 0.000 2.294 145 Q HA 0.182 4.522 4.340 0.000 0.000 0.257 145 Q C 0.103 176.109 176.000 0.010 0.000 0.955 145 Q CA -0.092 55.700 55.803 -0.018 0.000 0.936 145 Q CB 1.584 30.317 28.738 -0.009 0.000 1.188 145 Q HN 0.691 nan 8.270 nan 0.000 0.420 146 S N 2.487 118.197 115.700 0.016 0.000 2.573 146 S HA 0.198 4.669 4.470 0.000 0.000 0.297 146 S C -0.114 174.513 174.600 0.044 0.000 1.280 146 S CA 0.523 58.740 58.200 0.028 0.000 1.061 146 S CB 0.113 63.321 63.200 0.013 0.000 0.812 146 S HN 0.676 nan 8.310 nan 0.000 0.500 147 S N 4.740 120.482 115.700 0.070 0.000 2.567 147 S HA 0.355 4.826 4.470 0.000 0.000 0.270 147 S C 0.270 174.905 174.600 0.058 0.000 1.152 147 S CA -0.863 57.377 58.200 0.065 0.000 0.835 147 S CB 0.595 63.848 63.200 0.088 0.000 1.115 147 S HN 0.583 nan 8.310 nan 0.000 0.459 148 L N 1.479 122.721 121.223 0.031 0.000 2.302 148 L HA -0.108 4.232 4.340 0.000 0.000 0.218 148 L C 1.764 178.624 176.870 -0.016 0.000 1.100 148 L CA 2.174 57.017 54.840 0.006 0.000 0.774 148 L CB -1.109 40.953 42.059 0.004 0.000 0.896 148 L HN 0.927 nan 8.230 nan 0.000 0.439 149 D N -1.938 118.469 120.400 0.013 0.000 2.201 149 D HA -0.019 4.621 4.640 0.000 0.000 0.209 149 D C 0.207 176.357 176.300 -0.250 0.000 0.961 149 D CA 0.692 54.644 54.000 -0.081 0.000 0.861 149 D CB 0.259 41.091 40.800 0.052 0.000 0.997 149 D HN 0.240 nan 8.370 nan 0.000 0.486 150 F N 1.912 121.861 119.950 -0.003 0.000 2.453 150 F HA 0.305 4.832 4.527 -0.000 0.000 0.358 150 F C -0.092 175.671 175.800 -0.062 0.000 1.129 150 F CA -0.720 57.267 58.000 -0.021 0.000 1.200 150 F CB 0.825 39.828 39.000 0.006 0.000 1.431 150 F HN -0.326 nan 8.300 nan 0.000 0.503 151 Q N 3.697 123.511 119.800 0.022 0.000 2.262 151 Q HA 0.299 4.639 4.340 0.000 0.000 0.272 151 Q C -0.322 175.638 176.000 -0.066 0.000 1.076 151 Q CA 0.252 56.045 55.803 -0.016 0.000 0.905 151 Q CB 1.291 30.007 28.738 -0.036 0.000 1.182 151 Q HN 0.562 nan 8.270 nan 0.000 0.390 152 I N 2.373 122.895 120.570 -0.079 0.000 2.336 152 I HA 0.231 4.401 4.170 0.000 0.000 0.292 152 I C 0.128 176.210 176.117 -0.059 0.000 0.991 152 I CA -0.163 61.044 61.300 -0.154 0.000 1.227 152 I CB 1.380 39.282 38.000 -0.162 0.000 1.366 152 I HN 0.612 nan 8.210 nan 0.000 0.466 153 S N 5.235 120.906 115.700 -0.048 0.000 2.588 153 S HA 0.555 5.025 4.470 0.000 0.000 0.275 153 S C -1.111 173.461 174.600 -0.046 0.000 1.130 153 S CA -0.882 57.300 58.200 -0.029 0.000 0.855 153 S CB 2.241 65.415 63.200 -0.042 0.000 1.116 153 S HN 0.646 nan 8.310 nan 0.000 0.472 154 Q N 0.116 119.845 119.800 -0.118 0.000 2.365 154 Q HA 0.531 4.871 4.340 0.000 0.000 0.269 154 Q C -1.691 174.177 176.000 -0.219 0.000 1.061 154 Q CA -0.522 55.092 55.803 -0.315 0.000 0.816 154 Q CB 1.553 30.025 28.738 -0.444 0.000 1.325 154 Q HN 0.693 nan 8.270 nan 0.000 0.446 155 E N 2.349 122.410 120.200 -0.232 0.000 2.580 155 E HA 0.362 4.712 4.350 0.000 0.000 0.248 155 E C 0.004 176.524 176.600 -0.133 0.000 1.018 155 E CA 0.486 56.805 56.400 -0.135 0.000 0.775 155 E CB 1.057 30.709 29.700 -0.080 0.000 1.378 155 E HN 0.951 nan 8.360 nan 0.000 0.401 156 G N 3.747 112.471 108.800 -0.127 0.000 2.523 156 G HA2 -0.327 3.634 3.960 0.000 0.000 0.271 156 G HA3 -0.327 3.634 3.960 0.000 0.000 0.271 156 G C 0.215 175.042 174.900 -0.122 0.000 1.146 156 G CA 0.309 45.356 45.100 -0.088 0.000 0.961 156 G HN 0.516 nan 8.290 nan 0.000 0.549 157 D N 0.243 120.611 120.400 -0.054 0.000 2.427 157 D HA 0.443 5.083 4.640 0.000 0.000 0.224 157 D C 0.589 176.928 176.300 0.066 0.000 1.157 157 D CA -0.093 53.919 54.000 0.020 0.000 0.828 157 D CB 0.431 41.270 40.800 0.065 0.000 0.974 157 D HN 0.585 nan 8.370 nan 0.000 0.498 158 L N 1.211 122.396 121.223 -0.064 0.000 2.272 158 L HA 0.440 4.780 4.340 0.000 0.000 0.289 158 L C -1.758 175.085 176.870 -0.046 0.000 1.032 158 L CA -0.965 53.896 54.840 0.034 0.000 0.810 158 L CB 0.609 42.682 42.059 0.024 0.000 1.205 158 L HN -0.115 nan 8.230 nan 0.000 0.422 159 Y N 3.055 123.439 120.300 0.139 0.000 2.352 159 Y HA 0.719 5.269 4.550 0.000 0.000 0.339 159 Y C 0.296 176.368 175.900 0.286 0.000 0.992 159 Y CA -0.540 57.696 58.100 0.226 0.000 1.100 159 Y CB 2.019 40.676 38.460 0.327 0.000 1.192 159 Y HN 0.685 nan 8.280 nan 0.000 0.458 160 S N 2.903 118.766 115.700 0.271 0.000 2.549 160 S HA 0.726 5.196 4.470 0.000 0.000 0.280 160 S C -1.648 172.856 174.600 -0.159 0.000 1.109 160 S CA -0.900 57.372 58.200 0.119 0.000 0.905 160 S CB 2.157 65.391 63.200 0.058 0.000 1.081 160 S HN 0.541 nan 8.310 nan 0.000 0.477 161 L N 2.502 123.589 121.223 -0.226 0.000 2.316 161 L HA 0.712 5.052 4.340 0.000 0.000 0.280 161 L C -1.216 175.595 176.870 -0.098 0.000 1.006 161 L CA -0.814 53.844 54.840 -0.302 0.000 0.836 161 L CB 1.124 42.908 42.059 -0.458 0.000 1.221 161 L HN 0.820 nan 8.230 nan 0.000 0.418 162 L N 6.079 127.253 121.223 -0.081 0.000 2.275 162 L HA 0.594 4.934 4.340 0.000 0.000 0.288 162 L C -0.846 175.956 176.870 -0.114 0.000 1.046 162 L CA 0.067 54.862 54.840 -0.075 0.000 0.805 162 L CB 0.997 43.015 42.059 -0.069 0.000 1.193 162 L HN 0.620 nan 8.230 nan 0.000 0.426 163 I N 6.346 126.826 120.570 -0.150 0.000 2.307 163 I HA 0.269 4.439 4.170 0.000 0.000 0.287 163 I C 1.423 177.404 176.117 -0.228 0.000 1.054 163 I CA -0.169 60.956 61.300 -0.292 0.000 1.218 163 I CB 1.513 39.357 38.000 -0.259 0.000 1.398 163 I HN 0.964 nan 8.210 nan 0.000 0.475 164 A N 5.520 128.205 122.820 -0.224 0.000 1.927 164 A HA -0.149 4.171 4.320 0.000 0.000 0.220 164 A C 0.771 178.280 177.584 -0.125 0.000 1.185 164 A CA 1.618 53.571 52.037 -0.139 0.000 0.639 164 A CB -0.135 18.799 19.000 -0.110 0.000 0.820 164 A HN 0.748 nan 8.150 nan 0.000 0.451 165 E N -1.936 118.178 120.200 -0.143 0.000 2.334 165 E HA 0.529 4.879 4.350 0.000 0.000 0.280 165 E C -1.022 175.426 176.600 -0.254 0.000 0.899 165 E CA -0.205 56.093 56.400 -0.170 0.000 0.813 165 E CB 1.858 31.527 29.700 -0.051 0.000 1.318 165 E HN 0.463 nan 8.360 nan 0.000 0.399 166 A N 3.118 125.730 122.820 -0.346 0.000 2.327 166 A HA 0.676 4.996 4.320 0.000 0.000 0.283 166 A C -1.253 176.015 177.584 -0.526 0.000 1.127 166 A CA 0.027 51.901 52.037 -0.271 0.000 0.810 166 A CB 0.259 19.166 19.000 -0.155 0.000 1.066 166 A HN 0.562 nan 8.150 nan 0.000 0.492 167 Y N 1.278 121.593 120.300 0.025 0.000 2.553 167 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 167 Y C -1.764 174.173 175.900 0.062 0.000 1.019 167 Y CA -1.818 56.303 58.100 0.036 0.000 1.032 167 Y CB 1.818 40.297 38.460 0.031 0.000 1.284 167 Y HN 0.486 nan 8.280 nan 0.000 0.466 168 P HA -0.280 nan 4.420 nan 0.000 0.222 168 P C 0.809 178.199 177.300 0.149 0.000 1.159 168 P CA 2.189 65.375 63.100 0.143 0.000 0.920 168 P CB 0.335 32.107 31.700 0.120 0.000 0.793 169 E N -1.009 119.286 120.200 0.158 0.000 2.284 169 E HA -0.195 4.155 4.350 0.000 0.000 0.200 169 E C 1.494 178.199 176.600 0.175 0.000 1.008 169 E CA 1.307 57.789 56.400 0.137 0.000 0.829 169 E CB -0.875 28.898 29.700 0.122 0.000 0.744 169 E HN 0.422 nan 8.360 nan 0.000 0.491 170 D N -0.382 120.157 120.400 0.232 0.000 2.271 170 D HA 0.054 4.695 4.640 0.000 0.000 0.206 170 D C 0.305 176.787 176.300 0.304 0.000 0.967 170 D CA 0.241 54.430 54.000 0.315 0.000 0.867 170 D CB -0.072 40.948 40.800 0.367 0.000 0.960 170 D HN -0.043 nan 8.370 nan 0.000 0.509 171 S N -0.039 115.789 115.700 0.213 0.000 2.553 171 S HA 0.354 4.824 4.470 0.000 0.000 0.293 171 S C 0.754 175.467 174.600 0.189 0.000 1.296 171 S CA 0.713 59.028 58.200 0.191 0.000 1.046 171 S CB 0.709 63.981 63.200 0.121 0.000 0.810 171 S HN 0.477 nan 8.310 nan 0.000 0.505 172 G N 1.457 110.382 108.800 0.208 0.000 2.345 172 G HA2 0.316 4.276 3.960 0.000 0.000 0.285 172 G HA3 0.316 4.276 3.960 0.000 0.000 0.285 172 G C -1.367 173.617 174.900 0.139 0.000 1.297 172 G CA -0.788 44.373 45.100 0.103 0.000 0.875 172 G HN 0.617 nan 8.290 nan 0.000 0.506 173 T N 1.264 115.810 114.554 -0.013 0.000 2.788 173 T HA 0.633 4.983 4.350 0.000 0.000 0.296 173 T C -1.126 173.535 174.700 -0.065 0.000 1.009 173 T CA 0.077 62.196 62.100 0.031 0.000 0.949 173 T CB 0.402 69.263 68.868 -0.011 0.000 0.946 173 T HN 0.358 nan 8.240 nan 0.000 0.453 174 Y N 1.635 121.965 120.300 0.050 0.000 2.453 174 Y HA 0.661 5.211 4.550 0.000 0.000 0.326 174 Y C 0.852 176.781 175.900 0.049 0.000 1.186 174 Y CA -0.822 57.327 58.100 0.083 0.000 1.200 174 Y CB 1.689 40.225 38.460 0.127 0.000 1.247 174 Y HN 0.675 nan 8.280 nan 0.000 0.482 175 S N -0.417 115.410 115.700 0.212 0.000 2.543 175 S HA 0.732 5.202 4.470 0.000 0.000 0.274 175 S C -1.921 172.698 174.600 0.033 0.000 1.149 175 S CA -0.959 57.275 58.200 0.056 0.000 0.866 175 S CB 1.000 64.177 63.200 -0.039 0.000 1.111 175 S HN 0.347 nan 8.310 nan 0.000 0.457 176 V N 2.150 121.982 119.914 -0.136 0.000 2.513 176 V HA 0.629 4.749 4.120 0.000 0.000 0.299 176 V C -0.297 175.776 176.094 -0.034 0.000 1.035 176 V CA -0.657 61.507 62.300 -0.227 0.000 0.889 176 V CB 1.498 33.106 31.823 -0.357 0.000 0.988 176 V HN 0.997 nan 8.190 nan 0.000 0.440 177 N N 2.739 121.469 118.700 0.049 0.000 2.399 177 N HA 0.703 5.443 4.740 0.000 0.000 0.280 177 N C -0.758 174.793 175.510 0.068 0.000 1.008 177 N CA -0.251 52.848 53.050 0.082 0.000 0.894 177 N CB 1.670 40.184 38.487 0.044 0.000 1.273 177 N HN 0.923 nan 8.380 nan 0.000 0.486 178 A N 2.378 125.246 122.820 0.081 0.000 2.318 178 A HA 0.667 4.987 4.320 0.000 0.000 0.317 178 A C -0.264 177.299 177.584 -0.035 0.000 1.159 178 A CA -0.544 51.455 52.037 -0.064 0.000 0.799 178 A CB 0.856 19.693 19.000 -0.272 0.000 1.194 178 A HN 0.651 nan 8.150 nan 0.000 0.479 179 T N 0.512 115.043 114.554 -0.039 0.000 2.906 179 T HA 0.784 5.134 4.350 0.000 0.000 0.295 179 T C -0.704 173.981 174.700 -0.026 0.000 1.075 179 T CA -0.507 61.580 62.100 -0.021 0.000 1.005 179 T CB 1.751 70.618 68.868 -0.002 0.000 1.136 179 T HN 1.276 nan 8.240 nan 0.000 0.498 180 N N -0.217 118.471 118.700 -0.019 0.000 3.364 180 N HA 0.275 5.015 4.740 0.000 0.000 0.294 180 N C 0.966 176.472 175.510 -0.007 0.000 1.562 180 N CA -0.078 52.964 53.050 -0.013 0.000 0.862 180 N CB 0.624 39.100 38.487 -0.018 0.000 1.691 180 N HN 0.675 nan 8.380 nan 0.000 0.572 181 S N -1.422 114.276 115.700 -0.004 0.000 2.469 181 S HA -0.091 4.379 4.470 0.000 0.000 0.238 181 S C 1.409 176.008 174.600 -0.002 0.000 0.998 181 S CA 1.468 59.668 58.200 -0.001 0.000 0.957 181 S CB -0.948 62.253 63.200 0.002 0.000 0.764 181 S HN 0.837 nan 8.310 nan 0.000 0.514 182 V N -3.331 116.581 119.914 -0.004 0.000 3.645 182 V HA 0.733 4.853 4.120 0.000 0.000 0.275 182 V C 0.776 176.867 176.094 -0.004 0.000 1.356 182 V CA 0.096 62.394 62.300 -0.004 0.000 1.051 182 V CB -0.203 31.617 31.823 -0.004 0.000 0.828 182 V HN 0.645 nan 8.190 nan 0.000 0.441 183 G N 0.795 109.591 108.800 -0.007 0.000 2.506 183 G HA2 0.648 4.608 3.960 0.000 0.000 0.292 183 G HA3 0.648 4.608 3.960 0.000 0.000 0.292 183 G C -1.443 173.454 174.900 -0.005 0.000 1.425 183 G CA -0.678 44.419 45.100 -0.005 0.000 0.788 183 G HN 0.608 nan 8.290 nan 0.000 0.490 184 R N -1.065 119.436 120.500 0.003 0.000 2.799 184 R HA 0.910 5.250 4.340 0.000 0.000 0.270 184 R C -1.004 175.321 176.300 0.041 0.000 1.010 184 R CA -0.657 55.450 56.100 0.012 0.000 0.916 184 R CB 1.874 32.178 30.300 0.006 0.000 1.228 184 R HN 1.739 nan 8.270 nan 0.000 0.469 185 A N 0.644 123.518 122.820 0.091 0.000 2.594 185 A HA 0.730 5.050 4.320 0.000 0.000 0.295 185 A C -1.331 176.392 177.584 0.231 0.000 1.071 185 A CA -0.686 51.461 52.037 0.184 0.000 0.685 185 A CB 2.476 21.665 19.000 0.315 0.000 1.285 185 A HN 0.657 nan 8.150 nan 0.000 0.405 186 T N 0.961 115.543 114.554 0.047 0.000 3.032 186 T HA 0.619 4.969 4.350 0.000 0.000 0.312 186 T C -0.966 173.484 174.700 -0.418 0.000 1.078 186 T CA -0.291 61.720 62.100 -0.148 0.000 1.028 186 T CB 1.545 70.341 68.868 -0.120 0.000 1.091 186 T HN 0.999 nan 8.240 nan 0.000 0.457 187 S N 2.350 117.663 115.700 -0.644 0.000 2.605 187 S HA 0.732 5.202 4.470 0.000 0.000 0.308 187 S C -0.347 174.066 174.600 -0.313 0.000 1.113 187 S CA -0.540 57.296 58.200 -0.608 0.000 1.049 187 S CB 0.678 63.272 63.200 -1.011 0.000 1.001 187 S HN 0.895 nan 8.310 nan 0.000 0.480 188 T N 2.113 116.554 114.554 -0.188 0.000 2.841 188 T HA 0.894 5.244 4.350 0.000 0.000 0.283 188 T C -0.311 174.365 174.700 -0.041 0.000 1.000 188 T CA -0.482 61.566 62.100 -0.086 0.000 0.977 188 T CB 1.468 70.292 68.868 -0.073 0.000 0.979 188 T HN 0.944 nan 8.240 nan 0.000 0.446 189 A N 2.367 125.202 122.820 0.025 0.000 2.564 189 A HA 0.855 5.175 4.320 0.000 0.000 0.288 189 A C -1.067 176.577 177.584 0.099 0.000 1.164 189 A CA -0.922 51.139 52.037 0.041 0.000 0.712 189 A CB 1.528 20.546 19.000 0.030 0.000 1.303 189 A HN 0.841 nan 8.150 nan 0.000 0.418 190 E N -0.262 119.988 120.200 0.083 0.000 2.248 190 E HA 0.485 4.835 4.350 0.000 0.000 0.267 190 E C -1.948 174.712 176.600 0.099 0.000 0.877 190 E CA -0.719 55.751 56.400 0.116 0.000 0.759 190 E CB 2.373 32.120 29.700 0.078 0.000 1.182 190 E HN 0.461 nan 8.360 nan 0.000 0.418 191 L N 4.419 125.729 121.223 0.145 0.000 2.305 191 L HA 0.410 4.750 4.340 0.000 0.000 0.284 191 L C -1.629 175.300 176.870 0.099 0.000 1.013 191 L CA -0.715 54.175 54.840 0.083 0.000 0.819 191 L CB 1.171 43.242 42.059 0.020 0.000 1.227 191 L HN 0.379 nan 8.230 nan 0.000 0.417 192 L N 6.456 127.713 121.223 0.057 0.000 2.298 192 L HA 0.590 4.930 4.340 0.000 0.000 0.284 192 L C -1.133 175.758 176.870 0.035 0.000 1.013 192 L CA -0.270 54.602 54.840 0.053 0.000 0.824 192 L CB 1.758 43.841 42.059 0.039 0.000 1.221 192 L HN 0.391 nan 8.230 nan 0.000 0.418 193 V N 6.055 125.996 119.914 0.045 0.000 2.318 193 V HA 0.341 4.461 4.120 0.000 0.000 0.271 193 V C 0.626 176.734 176.094 0.024 0.000 1.030 193 V CA -0.479 61.835 62.300 0.024 0.000 0.844 193 V CB 0.719 32.564 31.823 0.037 0.000 1.015 193 V HN 0.840 nan 8.190 nan 0.000 0.460 194 Q N 0.000 119.805 119.800 0.009 0.000 2.315 194 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 194 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 194 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481