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 1ru9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSXTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.248 176.300 -0.087 0.000 2.045 1 D CA 0.000 53.937 54.000 -0.105 0.000 0.868 1 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 2 V N 2.021 121.882 119.914 -0.089 0.000 2.529 2 V HA 0.198 4.318 4.120 -0.000 0.000 0.292 2 V C 0.364 176.430 176.094 -0.047 0.000 1.028 2 V CA -0.169 62.092 62.300 -0.067 0.000 1.074 2 V CB 1.166 32.967 31.823 -0.036 0.000 0.958 2 V HN 0.367 nan 8.190 nan 0.000 0.481 3 V N 7.046 126.944 119.914 -0.026 0.000 2.383 3 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 3 V C 0.240 176.341 176.094 0.011 0.000 1.036 3 V CA -0.519 61.779 62.300 -0.003 0.000 0.889 3 V CB 1.387 33.214 31.823 0.005 0.000 0.985 3 V HN 0.714 nan 8.190 nan 0.000 0.459 4 M N 4.188 123.799 119.600 0.019 0.000 2.061 4 M HA 0.363 4.843 4.480 -0.000 0.000 0.346 4 M C -0.083 176.256 176.300 0.066 0.000 1.112 4 M CA -0.029 55.288 55.300 0.029 0.000 1.021 4 M CB 0.935 33.534 32.600 -0.002 0.000 1.530 4 M HN 0.506 nan 8.290 nan 0.000 0.437 5 T N 4.239 118.838 114.554 0.075 0.000 2.758 5 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 5 T C 0.153 174.924 174.700 0.120 0.000 0.981 5 T CA -0.585 61.570 62.100 0.092 0.000 0.965 5 T CB 1.338 70.252 68.868 0.077 0.000 0.927 5 T HN 0.493 nan 8.240 nan 0.000 0.448 6 Q N 1.735 121.618 119.800 0.138 0.000 2.226 6 Q HA 0.747 5.086 4.340 -0.000 0.000 0.256 6 Q C -0.413 175.676 176.000 0.149 0.000 0.962 6 Q CA -0.941 54.969 55.803 0.178 0.000 0.887 6 Q CB 1.964 30.829 28.738 0.213 0.000 1.282 6 Q HN 0.790 nan 8.270 nan 0.000 0.449 7 S N 0.193 115.987 115.700 0.157 0.000 2.542 7 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 7 S C -2.943 171.720 174.600 0.106 0.000 1.148 7 S CA -1.175 57.094 58.200 0.114 0.000 0.886 7 S CB 1.910 65.166 63.200 0.093 0.000 1.109 7 S HN 0.385 nan 8.310 nan 0.000 0.458 8 P HA 0.352 nan 4.420 nan 0.000 0.275 8 P C 0.087 177.435 177.300 0.080 0.000 1.266 8 P CA -0.507 62.634 63.100 0.070 0.000 0.793 8 P CB 0.832 32.564 31.700 0.052 0.000 1.074 9 K N -0.721 119.722 120.400 0.072 0.000 2.062 9 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 9 K C 1.176 177.819 176.600 0.072 0.000 1.051 9 K CA 1.473 57.805 56.287 0.074 0.000 0.941 9 K CB -0.326 32.213 32.500 0.064 0.000 0.719 9 K HN 0.678 nan 8.250 nan 0.000 0.440 10 T N -1.855 112.739 114.554 0.067 0.000 2.887 10 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 10 T C -0.781 173.958 174.700 0.066 0.000 1.087 10 T CA -0.952 61.190 62.100 0.071 0.000 1.009 10 T CB 2.080 70.987 68.868 0.066 0.000 1.203 10 T HN 0.147 nan 8.240 nan 0.000 0.518 11 I N 0.105 120.719 120.570 0.073 0.000 2.741 11 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 11 I C -1.621 174.541 176.117 0.075 0.000 1.482 11 I CA -0.370 60.966 61.300 0.060 0.000 1.050 11 I CB 1.910 39.933 38.000 0.038 0.000 1.388 11 I HN 0.833 nan 8.210 nan 0.000 0.428 12 S N 6.090 121.834 115.700 0.074 0.000 2.437 12 S HA 0.842 5.312 4.470 -0.000 0.000 0.305 12 S C -1.185 173.455 174.600 0.067 0.000 1.109 12 S CA -0.353 57.904 58.200 0.095 0.000 1.099 12 S CB 1.249 64.520 63.200 0.119 0.000 1.004 12 S HN 0.466 nan 8.310 nan 0.000 0.475 13 V N 4.376 124.326 119.914 0.059 0.000 2.760 13 V HA 0.433 4.553 4.120 -0.000 0.000 0.309 13 V C 0.050 176.154 176.094 0.016 0.000 1.077 13 V CA -0.861 61.455 62.300 0.027 0.000 0.910 13 V CB 2.224 34.050 31.823 0.005 0.000 1.008 13 V HN 0.890 nan 8.190 nan 0.000 0.424 14 T N 5.298 119.853 114.554 0.003 0.000 2.884 14 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 14 T C 0.398 175.083 174.700 -0.026 0.000 0.998 14 T CA -0.038 62.053 62.100 -0.014 0.000 1.124 14 T CB 0.320 69.180 68.868 -0.013 0.000 0.931 14 T HN 0.405 nan 8.240 nan 0.000 0.531 15 I N 2.670 123.219 120.570 -0.035 0.000 2.919 15 I HA 0.099 4.268 4.170 -0.000 0.000 0.303 15 I C 1.649 177.743 176.117 -0.039 0.000 1.221 15 I CA 1.120 62.397 61.300 -0.038 0.000 1.444 15 I CB -0.041 37.933 38.000 -0.043 0.000 1.331 15 I HN 1.019 nan 8.210 nan 0.000 0.572 16 G N 3.894 112.667 108.800 -0.045 0.000 2.317 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 16 G C 0.335 175.206 174.900 -0.049 0.000 1.042 16 G CA -0.501 44.572 45.100 -0.046 0.000 0.623 16 G HN 0.523 nan 8.290 nan 0.000 0.509 17 Q N 1.743 121.517 119.800 -0.044 0.000 2.382 17 Q HA 0.471 4.811 4.340 -0.000 0.000 0.229 17 Q C -2.085 173.879 176.000 -0.060 0.000 1.006 17 Q CA -1.301 54.476 55.803 -0.044 0.000 0.916 17 Q CB 0.949 29.669 28.738 -0.031 0.000 1.235 17 Q HN 0.432 nan 8.270 nan 0.000 0.512 18 P HA 0.422 nan 4.420 nan 0.000 0.282 18 P C -1.554 175.698 177.300 -0.080 0.000 1.259 18 P CA -0.429 62.623 63.100 -0.079 0.000 0.826 18 P CB 1.227 32.886 31.700 -0.068 0.000 1.064 19 A N 0.590 123.346 122.820 -0.107 0.000 2.449 19 A HA 0.627 4.947 4.320 -0.000 0.000 0.302 19 A C -0.857 176.644 177.584 -0.139 0.000 1.048 19 A CA -0.613 51.355 52.037 -0.115 0.000 0.708 19 A CB 1.390 20.307 19.000 -0.138 0.000 1.274 19 A HN 0.458 nan 8.150 nan 0.000 0.410 20 S N 1.754 117.381 115.700 -0.121 0.000 2.677 20 S HA 0.710 5.180 4.470 -0.000 0.000 0.283 20 S C -0.776 173.758 174.600 -0.110 0.000 1.159 20 S CA -0.557 57.569 58.200 -0.125 0.000 1.001 20 S CB 0.263 63.417 63.200 -0.076 0.000 1.032 20 S HN 1.236 nan 8.310 nan 0.000 0.487 21 I N 1.533 122.007 120.570 -0.160 0.000 2.785 21 I HA 0.835 5.004 4.170 -0.000 0.000 0.302 21 I C -0.332 175.807 176.117 0.037 0.000 1.069 21 I CA -0.742 60.516 61.300 -0.070 0.000 1.045 21 I CB 2.054 39.991 38.000 -0.105 0.000 1.236 21 I HN 0.535 nan 8.210 nan 0.000 0.429 22 S N 3.580 119.396 115.700 0.194 0.000 2.648 22 S HA 0.766 5.236 4.470 -0.000 0.000 0.305 22 S C -1.128 173.746 174.600 0.456 0.000 1.094 22 S CA -0.461 57.931 58.200 0.320 0.000 0.983 22 S CB 1.860 65.169 63.200 0.182 0.000 1.101 22 S HN 0.969 nan 8.310 nan 0.000 0.514 23 c N 3.429 122.300 118.600 0.451 0.000 2.716 23 c HA 0.663 5.233 4.570 -0.000 0.000 0.366 23 c C -1.622 172.628 174.090 0.268 0.000 1.073 23 c CA -0.559 55.946 56.329 0.292 0.000 1.260 23 c CB -0.020 42.533 42.510 0.072 0.000 1.755 23 c HN 0.979 nan 8.230 nan 0.000 0.475 24 K N 4.188 124.698 120.400 0.182 0.000 2.376 24 K HA 0.603 4.922 4.320 -0.000 0.000 0.257 24 K C -0.235 176.440 176.600 0.126 0.000 0.939 24 K CA -0.124 56.259 56.287 0.160 0.000 0.809 24 K CB 2.073 34.636 32.500 0.105 0.000 1.121 24 K HN 0.795 nan 8.250 nan 0.000 0.425 25 S N 0.102 115.892 115.700 0.149 0.000 2.617 25 S HA 0.128 4.598 4.470 -0.000 0.000 0.283 25 S C 1.038 175.679 174.600 0.069 0.000 1.189 25 S CA -0.625 57.631 58.200 0.094 0.000 1.036 25 S CB 1.575 64.839 63.200 0.107 0.000 1.014 25 S HN 0.611 nan 8.310 nan 0.000 0.522 26 S N 1.280 117.001 115.700 0.034 0.000 2.561 26 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 26 S C 0.938 175.539 174.600 0.001 0.000 0.977 26 S CA 0.504 58.711 58.200 0.012 0.000 0.926 26 S CB -0.399 62.796 63.200 -0.008 0.000 0.769 26 S HN 0.654 nan 8.310 nan 0.000 0.533 27 S N 0.503 116.157 115.700 -0.076 0.000 2.820 27 S HA 0.312 4.781 4.470 -0.000 0.000 0.265 27 S C 0.449 175.021 174.600 -0.047 0.000 1.043 27 S CA -0.568 57.606 58.200 -0.043 0.000 1.245 27 S CB 0.055 63.244 63.200 -0.018 0.000 1.187 27 S HN 0.600 nan 8.310 nan 0.000 0.673 28 N N 0.855 119.510 118.700 -0.075 0.000 2.200 28 N HA 0.285 5.025 4.740 -0.000 0.000 0.224 28 N C 0.887 176.349 175.510 -0.080 0.000 1.179 28 N CA 0.369 53.381 53.050 -0.063 0.000 0.877 28 N CB 1.140 39.597 38.487 -0.050 0.000 1.072 28 N HN 0.379 nan 8.380 nan 0.000 0.519 29 G N 1.497 110.240 108.800 -0.095 0.000 2.176 29 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 29 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 29 G C -0.099 174.723 174.900 -0.130 0.000 0.979 29 G CA 0.137 45.184 45.100 -0.089 0.000 0.641 29 G HN 0.255 nan 8.290 nan 0.000 0.530 30 K N 0.389 120.655 120.400 -0.224 0.000 2.098 30 K HA 0.632 4.951 4.320 -0.000 0.000 0.258 30 K C -0.521 175.831 176.600 -0.414 0.000 0.973 30 K CA -0.331 55.759 56.287 -0.328 0.000 0.898 30 K CB 1.474 33.682 32.500 -0.486 0.000 1.057 30 K HN 0.037 nan 8.250 nan 0.000 0.447 31 T N 2.419 116.787 114.554 -0.310 0.000 2.864 31 T HA 0.283 4.633 4.350 -0.000 0.000 0.310 31 T C -0.756 173.842 174.700 -0.169 0.000 1.040 31 T CA -0.597 61.372 62.100 -0.218 0.000 0.977 31 T CB 0.010 68.871 68.868 -0.012 0.000 0.976 31 T HN 0.258 nan 8.240 nan 0.000 0.459 32 F N 4.271 124.141 119.950 -0.135 0.000 2.659 32 F HA 0.291 4.818 4.527 -0.000 0.000 0.360 32 F C 0.289 175.937 175.800 -0.254 0.000 1.218 32 F CA -1.070 56.842 58.000 -0.148 0.000 1.317 32 F CB -0.209 38.668 39.000 -0.204 0.000 1.697 32 F HN 0.242 nan 8.300 nan 0.000 0.637 33 L N 2.956 124.128 121.223 -0.085 0.000 2.325 33 L HA 0.539 4.878 4.340 -0.000 0.000 0.281 33 L C -1.148 175.663 176.870 -0.098 0.000 1.004 33 L CA -0.190 54.458 54.840 -0.321 0.000 0.823 33 L CB 1.094 42.612 42.059 -0.902 0.000 1.236 33 L HN 0.206 nan 8.230 nan 0.000 0.415 34 N N 4.080 122.776 118.700 -0.006 0.000 2.362 34 N HA 0.542 5.282 4.740 -0.000 0.000 0.299 34 N C -1.686 173.808 175.510 -0.027 0.000 1.170 34 N CA -0.152 52.971 53.050 0.121 0.000 0.825 34 N CB 1.452 40.084 38.487 0.241 0.000 1.299 34 N HN 0.515 nan 8.380 nan 0.000 0.502 35 W N 0.710 122.108 121.300 0.164 0.000 2.739 35 W HA 0.601 5.261 4.660 -0.000 0.000 0.331 35 W C -1.013 175.592 176.519 0.142 0.000 1.049 35 W CA -0.546 56.904 57.345 0.175 0.000 1.234 35 W CB 1.126 30.680 29.460 0.156 0.000 1.404 35 W HN 0.141 nan 8.180 nan 0.000 0.477 36 L N 4.181 125.673 121.223 0.448 0.000 2.371 36 L HA 0.639 4.979 4.340 -0.000 0.000 0.262 36 L C -0.933 176.050 176.870 0.188 0.000 1.006 36 L CA -1.103 53.893 54.840 0.259 0.000 0.818 36 L CB 1.441 43.640 42.059 0.233 0.000 1.354 36 L HN 0.240 nan 8.230 nan 0.000 0.415 37 L N 1.782 122.989 121.223 -0.028 0.000 2.341 37 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 37 L C -0.733 176.037 176.870 -0.166 0.000 1.005 37 L CA -0.096 54.556 54.840 -0.314 0.000 0.818 37 L CB 1.721 43.501 42.059 -0.465 0.000 1.259 37 L HN 0.755 nan 8.230 nan 0.000 0.418 38 Q N 4.738 124.438 119.800 -0.166 0.000 2.381 38 Q HA 0.481 4.821 4.340 -0.000 0.000 0.263 38 Q C -0.889 175.056 176.000 -0.092 0.000 1.030 38 Q CA -0.586 55.187 55.803 -0.050 0.000 0.772 38 Q CB 0.906 29.716 28.738 0.120 0.000 1.232 38 Q HN 0.734 nan 8.270 nan 0.000 0.476 39 R N 3.481 123.932 120.500 -0.080 0.000 2.582 39 R HA 0.271 4.611 4.340 -0.000 0.000 0.271 39 R C -2.280 173.998 176.300 -0.036 0.000 1.078 39 R CA -1.660 54.403 56.100 -0.062 0.000 1.127 39 R CB 0.064 30.335 30.300 -0.049 0.000 1.038 39 R HN 0.487 nan 8.270 nan 0.000 0.500 40 P HA -0.076 nan 4.420 nan 0.000 0.258 40 P C 0.425 177.714 177.300 -0.018 0.000 1.172 40 P CA 1.271 64.361 63.100 -0.017 0.000 0.762 40 P CB 0.398 32.086 31.700 -0.021 0.000 0.764 41 G N 1.942 110.735 108.800 -0.012 0.000 2.179 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 41 G C 0.197 175.084 174.900 -0.021 0.000 0.977 41 G CA -0.146 44.946 45.100 -0.015 0.000 0.641 41 G HN 0.550 nan 8.290 nan 0.000 0.533 42 Q N -0.015 119.771 119.800 -0.024 0.000 2.252 42 Q HA 0.651 4.991 4.340 -0.000 0.000 0.256 42 Q C 0.476 176.456 176.000 -0.032 0.000 1.020 42 Q CA -0.086 55.700 55.803 -0.029 0.000 0.913 42 Q CB 1.473 30.192 28.738 -0.032 0.000 1.286 42 Q HN 0.560 nan 8.270 nan 0.000 0.480 43 S N 0.016 115.692 115.700 -0.040 0.000 2.585 43 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 43 S C -2.525 172.046 174.600 -0.049 0.000 1.241 43 S CA -1.446 56.723 58.200 -0.052 0.000 1.041 43 S CB 0.911 64.076 63.200 -0.059 0.000 0.987 43 S HN 0.250 nan 8.310 nan 0.000 0.512 44 P HA 0.125 nan 4.420 nan 0.000 0.267 44 P C -0.634 176.640 177.300 -0.042 0.000 1.195 44 P CA 0.140 63.224 63.100 -0.026 0.000 0.773 44 P CB 0.283 31.952 31.700 -0.051 0.000 0.837 45 K N 1.500 121.879 120.400 -0.034 0.000 2.469 45 K HA 0.351 4.671 4.320 -0.000 0.000 0.254 45 K C -0.111 176.463 176.600 -0.043 0.000 0.939 45 K CA -1.087 55.169 56.287 -0.052 0.000 0.812 45 K CB 2.313 34.778 32.500 -0.058 0.000 1.301 45 K HN 0.422 nan 8.250 nan 0.000 0.433 46 R N 1.859 122.325 120.500 -0.056 0.000 2.734 46 R HA 0.170 4.510 4.340 -0.000 0.000 0.266 46 R C 0.014 176.293 176.300 -0.035 0.000 1.044 46 R CA -0.062 56.015 56.100 -0.039 0.000 1.128 46 R CB 0.368 30.619 30.300 -0.080 0.000 1.010 46 R HN 0.612 nan 8.270 nan 0.000 0.461 47 L N 0.403 121.641 121.223 0.024 0.000 2.681 47 L HA 0.384 4.724 4.340 -0.000 0.000 0.163 47 L C -0.138 176.811 176.870 0.131 0.000 1.188 47 L CA -0.336 54.489 54.840 -0.026 0.000 0.944 47 L CB 0.557 42.554 42.059 -0.104 0.000 1.835 47 L HN 0.554 nan 8.230 nan 0.000 0.510 48 I N 0.236 120.964 120.570 0.263 0.000 2.608 48 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 48 I C -1.087 175.275 176.117 0.409 0.000 1.049 48 I CA -0.577 60.934 61.300 0.353 0.000 1.063 48 I CB 1.647 39.897 38.000 0.417 0.000 1.248 48 I HN 0.100 nan 8.210 nan 0.000 0.424 49 Y N 3.221 123.613 120.300 0.153 0.000 2.638 49 Y HA 0.694 5.243 4.550 -0.000 0.000 0.339 49 Y C 0.291 176.273 175.900 0.138 0.000 1.084 49 Y CA -1.811 56.369 58.100 0.132 0.000 1.068 49 Y CB 1.071 39.585 38.460 0.091 0.000 1.294 49 Y HN 0.424 nan 8.280 nan 0.000 0.480 50 L N 1.939 123.200 121.223 0.065 0.000 3.839 50 L HA -0.345 3.995 4.340 -0.000 0.000 0.416 50 L C 1.320 178.166 176.870 -0.040 0.000 1.195 50 L CA 1.174 55.986 54.840 -0.048 0.000 0.946 50 L CB -1.585 40.313 42.059 -0.269 0.000 1.891 50 L HN 1.508 nan 8.230 nan 0.000 0.963 51 G N -0.761 108.049 108.800 0.018 0.000 3.163 51 G HA2 -0.493 3.467 3.960 -0.000 0.000 0.227 51 G HA3 -0.493 3.467 3.960 -0.000 0.000 0.227 51 G C 0.667 175.687 174.900 0.201 0.000 1.300 51 G CA 1.368 46.526 45.100 0.098 0.000 0.867 51 G HN 0.812 nan 8.290 nan 0.000 0.533 52 T N -2.142 112.472 114.554 0.100 0.000 3.043 52 T HA 0.544 4.894 4.350 -0.000 0.000 0.272 52 T C 0.409 175.124 174.700 0.025 0.000 0.990 52 T CA 0.893 63.052 62.100 0.098 0.000 0.897 52 T CB 0.833 69.750 68.868 0.082 0.000 1.111 52 T HN 0.620 nan 8.240 nan 0.000 0.529 53 K N 1.480 121.829 120.400 -0.084 0.000 2.159 53 K HA 0.556 4.876 4.320 -0.000 0.000 0.266 53 K C -0.857 175.735 176.600 -0.014 0.000 0.975 53 K CA -1.083 55.108 56.287 -0.159 0.000 0.865 53 K CB 1.121 33.340 32.500 -0.468 0.000 1.087 53 K HN 0.118 nan 8.250 nan 0.000 0.446 54 L N 4.186 125.475 121.223 0.110 0.000 2.360 54 L HA 0.144 4.484 4.340 -0.000 0.000 0.276 54 L C -0.053 177.037 176.870 0.366 0.000 1.121 54 L CA 0.354 55.324 54.840 0.216 0.000 0.845 54 L CB 0.573 42.730 42.059 0.163 0.000 1.143 54 L HN 0.667 nan 8.230 nan 0.000 0.452 55 D N 2.145 122.773 120.400 0.380 0.000 2.371 55 D HA -0.015 4.625 4.640 -0.000 0.000 0.242 55 D C -0.347 176.008 176.300 0.093 0.000 1.218 55 D CA -0.003 54.138 54.000 0.234 0.000 0.945 55 D CB 1.341 42.184 40.800 0.072 0.000 1.137 55 D HN 0.611 nan 8.370 nan 0.000 0.464 56 S N -0.197 115.486 115.700 -0.029 0.000 2.629 56 S HA 0.239 4.709 4.470 -0.000 0.000 0.302 56 S C 1.215 175.816 174.600 0.002 0.000 1.244 56 S CA 0.849 59.038 58.200 -0.018 0.000 1.098 56 S CB -0.539 62.615 63.200 -0.076 0.000 0.858 56 S HN 0.643 nan 8.310 nan 0.000 0.502 57 G N 3.200 112.017 108.800 0.028 0.000 2.189 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 57 G C 0.209 175.140 174.900 0.053 0.000 0.975 57 G CA 0.227 45.347 45.100 0.033 0.000 0.644 57 G HN 1.048 nan 8.290 nan 0.000 0.537 58 V N 1.980 121.936 119.914 0.069 0.000 2.637 58 V HA 0.350 4.470 4.120 -0.000 0.000 0.296 58 V C -1.005 175.188 176.094 0.166 0.000 1.046 58 V CA -1.044 61.316 62.300 0.101 0.000 1.066 58 V CB 0.940 32.814 31.823 0.086 0.000 0.968 58 V HN 0.167 nan 8.190 nan 0.000 0.483 59 P HA 0.061 nan 4.420 nan 0.000 0.267 59 P C 0.168 177.609 177.300 0.237 0.000 1.200 59 P CA -0.125 63.103 63.100 0.214 0.000 0.772 59 P CB 0.369 32.208 31.700 0.231 0.000 0.855 60 D N 1.877 122.349 120.400 0.120 0.000 2.324 60 D HA -0.065 4.574 4.640 -0.000 0.000 0.235 60 D C 1.007 177.321 176.300 0.023 0.000 1.095 60 D CA 0.459 54.514 54.000 0.093 0.000 0.871 60 D CB -0.318 40.517 40.800 0.058 0.000 0.906 60 D HN 0.253 nan 8.370 nan 0.000 0.522 61 R N -0.775 119.682 120.500 -0.072 0.000 2.276 61 R HA 0.104 4.444 4.340 -0.000 0.000 0.203 61 R C -0.034 176.061 176.300 -0.341 0.000 1.017 61 R CA 0.233 56.180 56.100 -0.256 0.000 1.010 61 R CB -0.023 30.038 30.300 -0.399 0.000 0.900 61 R HN 0.137 nan 8.270 nan 0.000 0.469 62 F N -0.021 119.924 119.950 -0.008 0.000 2.394 62 F HA 0.248 4.775 4.527 -0.000 0.000 0.340 62 F C 0.441 176.226 175.800 -0.025 0.000 1.105 62 F CA -0.020 57.964 58.000 -0.028 0.000 1.124 62 F CB 1.766 40.774 39.000 0.012 0.000 1.145 62 F HN -0.317 nan 8.300 nan 0.000 0.505 63 T N 1.872 116.494 114.554 0.113 0.000 3.011 63 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 63 T C -0.153 174.562 174.700 0.026 0.000 0.997 63 T CA -0.886 61.251 62.100 0.062 0.000 1.007 63 T CB 1.386 70.265 68.868 0.019 0.000 1.017 63 T HN 0.851 nan 8.240 nan 0.000 0.443 64 G N 1.757 110.608 108.800 0.085 0.000 2.371 64 G HA2 0.689 4.648 3.960 -0.000 0.000 0.326 64 G HA3 0.689 4.648 3.960 -0.000 0.000 0.326 64 G C -0.399 174.611 174.900 0.183 0.000 1.127 64 G CA -0.498 44.691 45.100 0.149 0.000 0.885 64 G HN 0.889 nan 8.290 nan 0.000 0.477 65 S N -0.061 115.785 115.700 0.243 0.000 2.656 65 S HA 0.946 5.416 4.470 -0.000 0.000 0.273 65 S C 0.006 174.744 174.600 0.230 0.000 1.168 65 S CA 0.180 58.495 58.200 0.191 0.000 0.817 65 S CB 1.585 64.840 63.200 0.092 0.000 1.146 65 S HN 2.609 nan 8.310 nan 0.000 0.475 66 G N 0.050 108.897 108.800 0.079 0.000 2.525 66 G HA2 0.445 4.405 3.960 -0.000 0.000 0.685 66 G HA3 0.445 4.405 3.960 -0.000 0.000 0.685 66 G C -0.454 174.306 174.900 -0.233 0.000 1.290 66 G CA 0.196 45.213 45.100 -0.139 0.000 0.915 66 G HN 2.514 nan 8.290 nan 0.000 0.548 67 S N -1.834 113.520 115.700 -0.575 0.000 2.627 67 S HA 0.909 5.379 4.470 -0.000 0.000 0.268 67 S C 1.174 175.521 174.600 -0.421 0.000 1.130 67 S CA 0.692 58.676 58.200 -0.360 0.000 0.819 67 S CB 1.172 64.319 63.200 -0.088 0.000 1.100 67 S HN 3.128 nan 8.310 nan 0.000 0.465 68 G N 1.414 110.147 108.800 -0.112 0.000 3.879 68 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.318 68 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.318 68 G C 0.888 175.797 174.900 0.015 0.000 1.344 68 G CA 1.740 46.813 45.100 -0.045 0.000 1.024 68 G HN 2.317 nan 8.290 nan 0.000 0.681 69 T N -2.761 111.724 114.554 -0.115 0.000 3.009 69 T HA 0.426 4.776 4.350 -0.000 0.000 0.267 69 T C -0.153 174.512 174.700 -0.058 0.000 0.942 69 T CA 1.017 63.143 62.100 0.043 0.000 0.883 69 T CB 0.851 69.749 68.868 0.050 0.000 1.192 69 T HN 0.399 nan 8.240 nan 0.000 0.524 70 D N 1.284 121.463 120.400 -0.369 0.000 2.303 70 D HA 0.641 5.281 4.640 -0.000 0.000 0.236 70 D C -1.197 174.770 176.300 -0.556 0.000 1.068 70 D CA -0.279 53.564 54.000 -0.261 0.000 0.830 70 D CB 0.895 41.608 40.800 -0.144 0.000 1.109 70 D HN 0.258 nan 8.370 nan 0.000 0.496 71 F N 0.337 120.379 119.950 0.154 0.000 2.577 71 F HA 0.580 5.107 4.527 -0.000 0.000 0.318 71 F C 0.564 176.589 175.800 0.376 0.000 1.065 71 F CA -0.639 57.514 58.000 0.257 0.000 0.929 71 F CB 2.334 41.483 39.000 0.247 0.000 1.237 71 F HN -0.069 nan 8.300 nan 0.000 0.468 72 T N 2.789 117.648 114.554 0.508 0.000 2.912 72 T HA 0.552 4.901 4.350 -0.000 0.000 0.299 72 T C -1.838 172.869 174.700 0.011 0.000 1.052 72 T CA -0.493 61.765 62.100 0.264 0.000 0.996 72 T CB 1.876 70.805 68.868 0.102 0.000 1.070 72 T HN 0.446 nan 8.240 nan 0.000 0.465 73 L N 3.217 124.179 121.223 -0.436 0.000 2.325 73 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 73 L C -0.874 175.759 176.870 -0.396 0.000 1.004 73 L CA -0.199 54.199 54.840 -0.737 0.000 0.823 73 L CB 0.859 41.872 42.059 -1.743 0.000 1.236 73 L HN 0.475 nan 8.230 nan 0.000 0.415 74 K N 6.024 126.286 120.400 -0.231 0.000 2.324 74 K HA 0.604 4.924 4.320 -0.000 0.000 0.253 74 K C -1.247 175.259 176.600 -0.157 0.000 0.932 74 K CA -0.556 55.630 56.287 -0.169 0.000 0.799 74 K CB 2.177 34.612 32.500 -0.108 0.000 1.154 74 K HN 0.561 nan 8.250 nan 0.000 0.425 75 I N 2.860 123.310 120.570 -0.199 0.000 2.354 75 I HA 0.015 4.185 4.170 -0.000 0.000 0.286 75 I C 1.522 177.506 176.117 -0.222 0.000 1.007 75 I CA -0.304 60.823 61.300 -0.289 0.000 1.167 75 I CB 1.608 39.413 38.000 -0.325 0.000 1.320 75 I HN 0.795 nan 8.210 nan 0.000 0.458 76 S N 6.726 122.300 115.700 -0.210 0.000 2.389 76 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 76 S C 0.874 175.394 174.600 -0.134 0.000 1.048 76 S CA 0.981 59.095 58.200 -0.144 0.000 1.117 76 S CB -0.205 62.917 63.200 -0.129 0.000 1.020 76 S HN 0.796 nan 8.310 nan 0.000 0.430 77 R N -0.063 120.342 120.500 -0.159 0.000 2.538 77 R HA 0.708 5.048 4.340 -0.000 0.000 0.292 77 R C -1.699 174.514 176.300 -0.144 0.000 1.008 77 R CA -0.888 55.137 56.100 -0.124 0.000 0.896 77 R CB 1.627 31.871 30.300 -0.094 0.000 1.187 77 R HN 0.094 nan 8.270 nan 0.000 0.440 78 V N 2.803 122.650 119.914 -0.111 0.000 2.614 78 V HA 0.151 4.271 4.120 -0.000 0.000 0.291 78 V C 0.353 176.410 176.094 -0.061 0.000 1.049 78 V CA 0.070 62.317 62.300 -0.089 0.000 1.038 78 V CB 1.154 32.945 31.823 -0.054 0.000 0.980 78 V HN 0.784 nan 8.190 nan 0.000 0.481 79 E N 1.950 122.125 120.200 -0.041 0.000 2.244 79 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 79 E C 0.815 177.416 176.600 0.001 0.000 0.914 79 E CA -0.303 56.084 56.400 -0.023 0.000 0.794 79 E CB 1.940 31.627 29.700 -0.020 0.000 1.210 79 E HN 0.680 nan 8.360 nan 0.000 0.414 80 A N 2.142 124.956 122.820 -0.010 0.000 1.948 80 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 80 A C 1.511 179.100 177.584 0.008 0.000 1.177 80 A CA 1.611 53.641 52.037 -0.012 0.000 0.636 80 A CB -0.368 18.612 19.000 -0.033 0.000 0.815 80 A HN 0.707 nan 8.150 nan 0.000 0.449 81 E N -0.268 119.943 120.200 0.019 0.000 2.516 81 E HA -0.092 4.257 4.350 -0.000 0.000 0.199 81 E C 0.244 176.894 176.600 0.083 0.000 1.069 81 E CA 0.370 56.791 56.400 0.035 0.000 0.876 81 E CB -0.036 29.684 29.700 0.032 0.000 0.843 81 E HN 0.555 nan 8.360 nan 0.000 0.530 82 D N 0.390 120.861 120.400 0.118 0.000 2.350 82 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 82 D C 0.634 177.068 176.300 0.224 0.000 1.031 82 D CA 0.035 54.176 54.000 0.235 0.000 0.861 82 D CB 0.060 41.016 40.800 0.259 0.000 0.926 82 D HN 0.142 nan 8.370 nan 0.000 0.520 83 L N -0.308 120.987 121.223 0.121 0.000 2.485 83 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 83 L C 0.657 177.549 176.870 0.037 0.000 1.207 83 L CA 0.345 55.245 54.840 0.100 0.000 0.855 83 L CB 0.411 42.496 42.059 0.042 0.000 1.114 83 L HN 0.069 nan 8.230 nan 0.000 0.485 84 G N 1.462 110.279 108.800 0.028 0.000 2.339 84 G HA2 0.329 4.289 3.960 -0.000 0.000 0.275 84 G HA3 0.329 4.289 3.960 -0.000 0.000 0.275 84 G C -1.631 173.201 174.900 -0.114 0.000 1.323 84 G CA -0.416 44.639 45.100 -0.075 0.000 0.927 84 G HN 0.746 nan 8.290 nan 0.000 0.486 85 V N 0.641 120.421 119.914 -0.223 0.000 2.435 85 V HA 0.607 4.726 4.120 -0.000 0.000 0.290 85 V C -0.924 174.866 176.094 -0.505 0.000 1.030 85 V CA -0.589 61.540 62.300 -0.284 0.000 0.881 85 V CB 1.152 32.790 31.823 -0.307 0.000 0.983 85 V HN 0.572 nan 8.190 nan 0.000 0.445 86 Y N 4.003 124.162 120.300 -0.234 0.000 2.330 86 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 86 Y C -0.370 175.464 175.900 -0.109 0.000 1.036 86 Y CA -0.345 57.722 58.100 -0.056 0.000 1.125 86 Y CB 1.267 39.791 38.460 0.106 0.000 1.194 86 Y HN 0.526 nan 8.280 nan 0.000 0.469 87 Y N 1.324 121.872 120.300 0.412 0.000 2.524 87 Y HA 0.606 5.155 4.550 -0.000 0.000 0.344 87 Y C -0.143 175.916 175.900 0.265 0.000 1.012 87 Y CA -1.595 56.706 58.100 0.335 0.000 1.068 87 Y CB 1.542 40.173 38.460 0.286 0.000 1.249 87 Y HN 0.694 nan 8.280 nan 0.000 0.468 88 c N -0.374 118.343 118.600 0.194 0.000 2.456 88 c HA 0.818 5.388 4.570 -0.000 0.000 0.325 88 c C -1.078 173.006 174.090 -0.010 0.000 1.217 88 c CA -1.147 55.011 56.329 -0.285 0.000 1.687 88 c CB 0.292 42.252 42.510 -0.918 0.000 2.270 88 c HN 0.999 nan 8.230 nan 0.000 0.499 89 W N 3.697 124.787 121.300 -0.350 0.000 2.915 89 W HA 0.635 5.295 4.660 -0.000 0.000 0.337 89 W C -1.249 175.033 176.519 -0.395 0.000 1.102 89 W CA -0.473 56.597 57.345 -0.457 0.000 1.224 89 W CB 1.705 30.784 29.460 -0.635 0.000 1.416 89 W HN 0.913 nan 8.180 nan 0.000 0.503 90 Q N 3.500 122.566 119.800 -1.224 0.000 2.340 90 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 90 Q C -0.314 174.719 176.000 -1.611 0.000 1.031 90 Q CA -0.682 54.470 55.803 -1.086 0.000 0.804 90 Q CB 1.926 30.350 28.738 -0.523 0.000 1.286 90 Q HN 0.681 nan 8.270 nan 0.000 0.448 91 G N 1.275 109.237 108.800 -1.398 0.000 3.774 91 G HA2 0.139 4.099 3.960 -0.000 0.000 0.287 91 G HA3 0.139 4.099 3.960 -0.000 0.000 0.287 91 G C 0.136 174.829 174.900 -0.345 0.000 1.030 91 G CA -0.008 44.348 45.100 -1.240 0.000 0.824 91 G HN 0.652 nan 8.290 nan 0.000 0.518 92 T N 0.011 114.499 114.554 -0.111 0.000 3.044 92 T HA 0.130 4.479 4.350 -0.000 0.000 0.255 92 T C 0.309 174.897 174.700 -0.188 0.000 1.073 92 T CA 0.547 62.619 62.100 -0.047 0.000 1.125 92 T CB 0.099 68.817 68.868 -0.250 0.000 0.908 92 T HN 0.243 nan 8.240 nan 0.000 0.480 93 H N 0.070 119.223 119.070 0.138 0.000 2.589 93 H HA 0.331 4.887 4.556 -0.000 0.000 0.335 93 H C -1.154 174.201 175.328 0.044 0.000 1.019 93 H CA -1.500 54.610 56.048 0.103 0.000 1.213 93 H CB 0.898 30.668 29.762 0.014 0.000 1.472 93 H HN 0.180 nan 8.280 nan 0.000 0.508 94 F N 6.573 126.507 119.950 -0.028 0.000 2.456 94 F HA 0.289 4.816 4.527 -0.000 0.000 0.358 94 F C -1.909 173.764 175.800 -0.212 0.000 1.095 94 F CA -1.228 56.565 58.000 -0.346 0.000 1.216 94 F CB 0.762 39.609 39.000 -0.255 0.000 1.125 94 F HN 0.329 nan 8.300 nan 0.000 0.549 95 P HA 0.164 nan 4.420 nan 0.000 0.279 95 P C -1.600 175.299 177.300 -0.669 0.000 1.252 95 P CA -0.291 62.087 63.100 -1.203 0.000 0.811 95 P CB 0.678 31.760 31.700 -1.029 0.000 1.035 96 Y N 0.159 120.341 120.300 -0.197 0.000 2.411 96 Y HA 0.340 4.890 4.550 -0.000 0.000 0.333 96 Y C 1.505 177.238 175.900 -0.278 0.000 1.186 96 Y CA -0.028 57.890 58.100 -0.305 0.000 1.381 96 Y CB -0.131 38.212 38.460 -0.195 0.000 1.273 96 Y HN 0.322 nan 8.280 nan 0.000 0.546 97 T N -0.205 114.173 114.554 -0.293 0.000 2.907 97 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 97 T C -0.959 173.599 174.700 -0.238 0.000 1.043 97 T CA -0.963 61.047 62.100 -0.150 0.000 1.003 97 T CB 1.376 70.191 68.868 -0.088 0.000 1.084 97 T HN 0.254 nan 8.240 nan 0.000 0.483 98 F N 0.145 120.128 119.950 0.055 0.000 2.483 98 F HA 0.694 5.221 4.527 -0.000 0.000 0.329 98 F C 1.222 177.074 175.800 0.086 0.000 1.064 98 F CA -0.526 57.537 58.000 0.105 0.000 0.986 98 F CB 1.599 40.648 39.000 0.083 0.000 1.218 98 F HN 0.980 nan 8.300 nan 0.000 0.484 99 G N -0.122 108.883 108.800 0.342 0.000 2.504 99 G HA2 0.400 4.360 3.960 -0.000 0.000 0.288 99 G HA3 0.400 4.360 3.960 -0.000 0.000 0.288 99 G C 0.868 175.980 174.900 0.353 0.000 1.182 99 G CA -0.357 44.898 45.100 0.257 0.000 0.894 99 G HN 0.928 nan 8.290 nan 0.000 0.521 100 G N -1.116 107.839 108.800 0.257 0.000 2.776 100 G HA2 0.460 4.420 3.960 -0.000 0.000 0.209 100 G HA3 0.460 4.420 3.960 -0.000 0.000 0.209 100 G C 1.026 176.089 174.900 0.272 0.000 1.145 100 G CA 0.960 46.212 45.100 0.253 0.000 0.791 100 G HN 1.945 nan 8.290 nan 0.000 0.530 101 G N -1.870 107.070 108.800 0.233 0.000 2.712 101 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 101 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 101 G C -0.576 174.337 174.900 0.021 0.000 1.321 101 G CA -0.346 44.718 45.100 -0.059 0.000 0.813 101 G HN 0.665 nan 8.290 nan 0.000 0.599 102 T N 1.325 115.889 114.554 0.016 0.000 2.881 102 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 102 T C 0.066 174.835 174.700 0.115 0.000 0.990 102 T CA -0.602 61.560 62.100 0.103 0.000 0.976 102 T CB 1.573 70.541 68.868 0.166 0.000 0.970 102 T HN 0.714 nan 8.240 nan 0.000 0.438 103 K N 3.644 124.099 120.400 0.091 0.000 2.285 103 K HA 0.446 4.766 4.320 -0.000 0.000 0.286 103 K C -0.701 175.986 176.600 0.145 0.000 1.072 103 K CA -0.741 55.608 56.287 0.103 0.000 0.913 103 K CB 0.477 33.022 32.500 0.075 0.000 1.067 103 K HN 0.365 nan 8.250 nan 0.000 0.479 104 L N 4.870 126.217 121.223 0.207 0.000 2.264 104 L HA 0.268 4.608 4.340 -0.000 0.000 0.289 104 L C -0.933 176.032 176.870 0.158 0.000 1.044 104 L CA 0.311 55.268 54.840 0.194 0.000 0.807 104 L CB 0.976 43.221 42.059 0.311 0.000 1.192 104 L HN 0.632 nan 8.230 nan 0.000 0.425 105 E N 5.745 126.031 120.200 0.142 0.000 2.195 105 E HA 0.409 4.759 4.350 -0.000 0.000 0.271 105 E C -0.907 175.778 176.600 0.143 0.000 0.923 105 E CA -0.982 55.517 56.400 0.164 0.000 0.790 105 E CB 2.147 31.976 29.700 0.215 0.000 1.155 105 E HN 0.402 nan 8.360 nan 0.000 0.402 106 I N 2.430 123.072 120.570 0.121 0.000 2.395 106 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 106 I C 0.321 176.487 176.117 0.082 0.000 1.023 106 I CA -0.293 61.045 61.300 0.063 0.000 1.350 106 I CB 0.637 38.635 38.000 -0.005 0.000 1.409 106 I HN 0.453 nan 8.210 nan 0.000 0.507 107 K N 7.605 128.027 120.400 0.037 0.000 2.183 107 K HA 0.577 4.897 4.320 -0.000 0.000 0.274 107 K C -0.314 176.172 176.600 -0.191 0.000 1.009 107 K CA -0.519 55.780 56.287 0.020 0.000 0.888 107 K CB 1.298 33.856 32.500 0.096 0.000 1.078 107 K HN 0.798 nan 8.250 nan 0.000 0.459 108 R N 1.749 121.937 120.500 -0.520 0.000 2.906 108 R HA 0.649 4.989 4.340 -0.000 0.000 0.258 108 R C -1.282 174.805 176.300 -0.354 0.000 1.156 108 R CA -1.131 54.699 56.100 -0.451 0.000 0.996 108 R CB 0.538 30.529 30.300 -0.515 0.000 1.259 108 R HN 0.444 nan 8.270 nan 0.000 0.462 109 A N 1.035 123.744 122.820 -0.184 0.000 2.425 109 A HA 0.235 4.555 4.320 -0.000 0.000 0.249 109 A C -0.659 176.962 177.584 0.061 0.000 1.084 109 A CA -0.245 51.773 52.037 -0.031 0.000 0.781 109 A CB -0.141 18.853 19.000 -0.011 0.000 1.019 109 A HN 0.651 nan 8.150 nan 0.000 0.490 110 D N 0.321 120.833 120.400 0.187 0.000 2.443 110 D HA 0.405 5.045 4.640 -0.000 0.000 0.234 110 D C 0.165 176.621 176.300 0.260 0.000 1.172 110 D CA 1.864 56.047 54.000 0.305 0.000 0.878 110 D CB 0.582 41.500 40.800 0.197 0.000 1.204 110 D HN 0.818 nan 8.370 nan 0.000 0.453 111 A N 0.902 123.943 122.820 0.369 0.000 2.465 111 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 111 A C -0.621 177.177 177.584 0.356 0.000 1.041 111 A CA -0.573 51.639 52.037 0.292 0.000 0.718 111 A CB 1.315 20.459 19.000 0.240 0.000 1.266 111 A HN 0.565 nan 8.150 nan 0.000 0.403 112 A N 3.852 126.825 122.820 0.255 0.000 2.371 112 A HA 0.768 5.088 4.320 -0.000 0.000 0.257 112 A C -2.188 175.480 177.584 0.139 0.000 1.089 112 A CA -1.318 50.852 52.037 0.222 0.000 0.794 112 A CB -0.221 18.872 19.000 0.155 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.191 nan 4.420 nan 0.000 0.274 113 P C -0.538 176.812 177.300 0.083 0.000 1.231 113 P CA 0.012 63.166 63.100 0.090 0.000 0.790 113 P CB 0.721 32.355 31.700 -0.110 0.000 0.951 114 T N 1.844 116.470 114.554 0.120 0.000 2.762 114 T HA 0.281 4.630 4.350 -0.000 0.000 0.303 114 T C 0.133 174.900 174.700 0.111 0.000 0.977 114 T CA -0.282 61.876 62.100 0.096 0.000 0.961 114 T CB 0.021 68.946 68.868 0.095 0.000 0.944 114 T HN 0.083 nan 8.240 nan 0.000 0.481 115 V N 3.757 123.714 119.914 0.071 0.000 2.439 115 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 115 V C 0.201 176.336 176.094 0.069 0.000 1.039 115 V CA -0.578 61.763 62.300 0.067 0.000 0.913 115 V CB 1.552 33.373 31.823 -0.004 0.000 0.983 115 V HN 0.886 nan 8.190 nan 0.000 0.460 116 S N 4.963 120.738 115.700 0.125 0.000 2.571 116 S HA 0.665 5.134 4.470 -0.000 0.000 0.284 116 S C -0.682 173.908 174.600 -0.016 0.000 1.128 116 S CA -0.416 57.808 58.200 0.041 0.000 0.970 116 S CB 1.913 65.254 63.200 0.234 0.000 1.039 116 S HN 0.682 nan 8.310 nan 0.000 0.485 117 I N 2.911 123.331 120.570 -0.249 0.000 2.474 117 I HA 0.652 4.821 4.170 -0.000 0.000 0.294 117 I C -1.884 173.982 176.117 -0.417 0.000 1.005 117 I CA -1.056 60.191 61.300 -0.089 0.000 1.113 117 I CB 0.886 38.968 38.000 0.137 0.000 1.289 117 I HN 0.552 nan 8.210 nan 0.000 0.436 118 F N 7.006 126.951 119.950 -0.008 0.000 2.529 118 F HA 0.568 5.095 4.527 -0.000 0.000 0.320 118 F C -2.341 173.287 175.800 -0.286 0.000 1.118 118 F CA -2.281 55.619 58.000 -0.166 0.000 0.915 118 F CB 1.363 40.315 39.000 -0.080 0.000 1.161 118 F HN 0.254 nan 8.300 nan 0.000 0.445 119 P HA 0.262 nan 4.420 nan 0.000 0.274 119 P C -2.608 174.548 177.300 -0.240 0.000 1.256 119 P CA -1.298 61.505 63.100 -0.496 0.000 0.795 119 P CB 0.163 31.398 31.700 -0.775 0.000 1.038 120 P HA 0.053 nan 4.420 nan 0.000 0.268 120 P C -0.103 177.088 177.300 -0.183 0.000 1.205 120 P CA 0.058 62.967 63.100 -0.318 0.000 0.771 120 P CB 0.185 31.534 31.700 -0.584 0.000 0.858 121 S N 1.004 116.630 115.700 -0.123 0.000 2.614 121 S HA 0.125 4.595 4.470 -0.000 0.000 0.265 121 S C 1.276 175.844 174.600 -0.053 0.000 1.303 121 S CA -0.129 58.029 58.200 -0.069 0.000 1.000 121 S CB 0.392 63.559 63.200 -0.055 0.000 0.935 121 S HN 0.311 nan 8.310 nan 0.000 0.551 122 S N 1.437 117.123 115.700 -0.024 0.000 2.368 122 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 122 S C 1.769 176.362 174.600 -0.013 0.000 1.030 122 S CA 1.759 59.955 58.200 -0.006 0.000 0.999 122 S CB -0.688 62.515 63.200 0.005 0.000 0.844 122 S HN 0.847 nan 8.310 nan 0.000 0.459 123 E N 1.369 121.557 120.200 -0.019 0.000 2.058 123 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 123 E C 2.182 178.765 176.600 -0.027 0.000 0.997 123 E CA 1.309 57.698 56.400 -0.019 0.000 0.801 123 E CB -0.267 29.421 29.700 -0.021 0.000 0.746 123 E HN 0.575 nan 8.360 nan 0.000 0.450 124 Q N 0.452 120.226 119.800 -0.044 0.000 2.124 124 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 124 Q C 2.125 178.097 176.000 -0.047 0.000 0.977 124 Q CA 0.990 56.761 55.803 -0.054 0.000 0.850 124 Q CB -0.099 28.590 28.738 -0.082 0.000 0.901 124 Q HN 0.325 nan 8.270 nan 0.000 0.429 125 L N 0.712 121.908 121.223 -0.044 0.000 2.127 125 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 125 L C 2.541 179.414 176.870 0.005 0.000 1.089 125 L CA 1.724 56.556 54.840 -0.014 0.000 0.757 125 L CB -0.681 41.386 42.059 0.014 0.000 0.899 125 L HN 0.470 nan 8.230 nan 0.000 0.434 126 T N -4.474 110.080 114.554 0.000 0.000 3.160 126 T HA -0.050 4.299 4.350 -0.000 0.000 0.257 126 T C 1.554 176.254 174.700 -0.000 0.000 1.147 126 T CA 0.766 62.869 62.100 0.004 0.000 1.064 126 T CB -0.165 68.704 68.868 0.003 0.000 0.949 126 T HN 0.393 nan 8.240 nan 0.000 0.526 127 S N -0.471 115.224 115.700 -0.007 0.000 2.539 127 S HA 0.506 4.976 4.470 -0.000 0.000 0.221 127 S C 1.819 176.415 174.600 -0.006 0.000 0.987 127 S CA 0.269 58.464 58.200 -0.009 0.000 0.929 127 S CB -0.320 62.870 63.200 -0.017 0.000 0.832 127 S HN 1.095 nan 8.310 nan 0.000 0.492 128 G N 0.121 108.921 108.800 0.000 0.000 2.179 128 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.260 128 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.260 128 G C 0.375 175.275 174.900 0.001 0.000 0.977 128 G CA -0.124 44.980 45.100 0.007 0.000 0.641 128 G HN 1.194 nan 8.290 nan 0.000 0.533 129 G N -0.945 107.844 108.800 -0.019 0.000 2.454 129 G HA2 0.873 4.833 3.960 -0.000 0.000 0.329 129 G HA3 0.873 4.833 3.960 -0.000 0.000 0.329 129 G C -0.413 174.442 174.900 -0.074 0.000 1.177 129 G CA -0.074 45.003 45.100 -0.038 0.000 0.951 129 G HN 1.669 nan 8.290 nan 0.000 0.485 130 A N 0.677 123.431 122.820 -0.111 0.000 2.530 130 A HA 0.680 5.000 4.320 -0.000 0.000 0.279 130 A C -0.354 177.071 177.584 -0.264 0.000 1.109 130 A CA -0.454 51.442 52.037 -0.235 0.000 0.763 130 A CB 1.143 19.984 19.000 -0.266 0.000 1.257 130 A HN 0.699 nan 8.150 nan 0.000 0.424 131 S N 1.010 116.553 115.700 -0.262 0.000 2.437 131 S HA 0.573 5.043 4.470 -0.000 0.000 0.305 131 S C -0.145 174.301 174.600 -0.257 0.000 1.109 131 S CA -0.467 57.592 58.200 -0.235 0.000 1.099 131 S CB 1.392 64.496 63.200 -0.161 0.000 1.004 131 S HN 0.649 nan 8.310 nan 0.000 0.475 132 V N 4.320 124.068 119.914 -0.277 0.000 2.370 132 V HA 0.437 4.556 4.120 -0.000 0.000 0.283 132 V C -0.113 175.954 176.094 -0.044 0.000 1.023 132 V CA -0.638 61.568 62.300 -0.158 0.000 0.857 132 V CB 1.319 33.020 31.823 -0.205 0.000 0.985 132 V HN 0.645 nan 8.190 nan 0.000 0.443 133 V N 3.855 123.831 119.914 0.104 0.000 2.547 133 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 133 V C -0.175 176.040 176.094 0.202 0.000 1.040 133 V CA -0.437 61.899 62.300 0.060 0.000 0.913 133 V CB 1.882 33.562 31.823 -0.239 0.000 0.992 133 V HN 0.998 nan 8.190 nan 0.000 0.449 134 c N 5.403 124.047 118.600 0.072 0.000 2.481 134 c HA 0.726 5.296 4.570 -0.000 0.000 0.324 134 c C -1.068 172.959 174.090 -0.105 0.000 1.170 134 c CA -0.711 55.626 56.329 0.013 0.000 1.361 134 c CB 0.267 42.718 42.510 -0.099 0.000 1.977 134 c HN 0.683 nan 8.230 nan 0.000 0.459 135 F N 5.841 125.929 119.950 0.230 0.000 2.427 135 F HA 0.663 5.190 4.527 -0.000 0.000 0.346 135 F C -0.126 175.755 175.800 0.135 0.000 1.120 135 F CA -0.892 57.218 58.000 0.183 0.000 1.033 135 F CB 1.388 40.515 39.000 0.211 0.000 1.126 135 F HN 0.242 nan 8.300 nan 0.000 0.462 136 L N 4.285 125.707 121.223 0.333 0.000 2.313 136 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 136 L C -0.437 176.677 176.870 0.407 0.000 1.028 136 L CA -0.358 54.633 54.840 0.252 0.000 0.871 136 L CB 0.401 42.507 42.059 0.078 0.000 1.242 136 L HN 0.524 nan 8.230 nan 0.000 0.434 137 N N 1.810 120.693 118.700 0.305 0.000 2.472 137 N HA 0.380 5.120 4.740 -0.000 0.000 0.289 137 N C -0.443 175.180 175.510 0.187 0.000 1.156 137 N CA -0.992 52.186 53.050 0.213 0.000 0.940 137 N CB 0.646 39.196 38.487 0.104 0.000 1.200 137 N HN 0.445 nan 8.380 nan 0.000 0.511 138 N N 0.327 119.044 118.700 0.028 0.000 2.669 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.266 138 N C -1.490 174.065 175.510 0.075 0.000 1.024 138 N CA 0.734 53.773 53.050 -0.018 0.000 0.766 138 N CB -1.299 37.194 38.487 0.011 0.000 0.898 138 N HN 0.388 nan 8.380 nan 0.000 0.548 139 F N -1.689 118.309 119.950 0.079 0.000 2.618 139 F HA 0.878 5.404 4.527 -0.000 0.000 0.332 139 F C -0.371 175.592 175.800 0.271 0.000 1.061 139 F CA -1.629 56.401 58.000 0.051 0.000 0.974 139 F CB 1.336 40.171 39.000 -0.276 0.000 1.310 139 F HN 0.039 nan 8.300 nan 0.000 0.491 140 Y N 1.452 122.050 120.300 0.497 0.000 2.465 140 Y HA 0.448 4.998 4.550 -0.000 0.000 0.323 140 Y C -3.011 173.202 175.900 0.522 0.000 1.191 140 Y CA -2.234 56.151 58.100 0.475 0.000 1.082 140 Y CB 2.061 40.690 38.460 0.282 0.000 1.334 140 Y HN 0.570 nan 8.280 nan 0.000 0.449 141 P HA 0.063 nan 4.420 nan 0.000 0.274 141 P C -0.324 176.911 177.300 -0.108 0.000 1.264 141 P CA 0.079 62.751 63.100 -0.713 0.000 0.795 141 P CB 0.919 32.305 31.700 -0.523 0.000 1.064 142 K N -0.843 119.272 120.400 -0.475 0.000 2.365 142 K HA -0.003 4.316 4.320 -0.000 0.000 0.199 142 K C 0.087 176.668 176.600 -0.031 0.000 1.045 142 K CA 0.823 56.806 56.287 -0.508 0.000 0.962 142 K CB -0.342 31.322 32.500 -1.393 0.000 0.759 142 K HN 0.241 nan 8.250 nan 0.000 0.469 143 D N 1.548 121.929 120.400 -0.032 0.000 2.348 143 D HA 0.244 4.884 4.640 -0.000 0.000 0.253 143 D C -0.449 175.880 176.300 0.048 0.000 1.161 143 D CA 0.227 54.222 54.000 -0.008 0.000 0.876 143 D CB 1.264 42.031 40.800 -0.055 0.000 1.160 143 D HN 0.239 nan 8.370 nan 0.000 0.459 144 I N 1.619 122.170 120.570 -0.033 0.000 2.984 144 I HA 0.232 4.402 4.170 -0.000 0.000 0.303 144 I C -1.519 174.535 176.117 -0.105 0.000 1.381 144 I CA -0.706 60.517 61.300 -0.129 0.000 0.988 144 I CB 2.410 40.091 38.000 -0.533 0.000 1.307 144 I HN 0.187 nan 8.210 nan 0.000 0.460 145 N N 3.400 122.033 118.700 -0.111 0.000 2.249 145 N HA 0.626 5.365 4.740 -0.000 0.000 0.296 145 N C -1.837 173.609 175.510 -0.106 0.000 1.051 145 N CA -0.583 52.420 53.050 -0.079 0.000 0.815 145 N CB 3.044 41.498 38.487 -0.054 0.000 1.487 145 N HN 0.213 nan 8.380 nan 0.000 0.475 146 V N 2.146 122.007 119.914 -0.089 0.000 2.540 146 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 146 V C -1.051 174.968 176.094 -0.125 0.000 1.035 146 V CA -0.418 61.793 62.300 -0.147 0.000 0.873 146 V CB 1.426 33.155 31.823 -0.156 0.000 0.992 146 V HN 0.621 nan 8.190 nan 0.000 0.428 147 K N 5.717 126.005 120.400 -0.187 0.000 2.324 147 K HA 0.485 4.805 4.320 -0.000 0.000 0.253 147 K C -1.742 174.757 176.600 -0.168 0.000 0.932 147 K CA -0.661 55.569 56.287 -0.095 0.000 0.799 147 K CB 1.579 34.049 32.500 -0.051 0.000 1.154 147 K HN 0.678 nan 8.250 nan 0.000 0.425 148 W N 2.824 124.124 121.300 0.000 0.000 2.512 148 W HA 0.442 5.102 4.660 -0.000 0.000 0.335 148 W C -0.289 176.219 176.519 -0.018 0.000 1.088 148 W CA -0.568 56.782 57.345 0.009 0.000 1.236 148 W CB 1.614 31.092 29.460 0.029 0.000 1.307 148 W HN 0.272 nan 8.180 nan 0.000 0.567 149 K N 3.470 124.021 120.400 0.251 0.000 2.507 149 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 149 K C -1.218 175.372 176.600 -0.016 0.000 0.943 149 K CA -0.747 55.583 56.287 0.072 0.000 0.794 149 K CB 1.980 34.481 32.500 0.002 0.000 1.188 149 K HN 0.358 nan 8.250 nan 0.000 0.428 150 I N 3.262 123.743 120.570 -0.148 0.000 2.359 150 I HA 0.118 4.287 4.170 -0.000 0.000 0.284 150 I C -0.467 175.420 176.117 -0.383 0.000 1.018 150 I CA -0.330 60.727 61.300 -0.406 0.000 1.173 150 I CB 1.191 38.897 38.000 -0.490 0.000 1.326 150 I HN 0.685 nan 8.210 nan 0.000 0.462 151 D N 5.512 125.696 120.400 -0.359 0.000 2.746 151 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 151 D C 1.144 177.358 176.300 -0.143 0.000 1.129 151 D CA 1.460 55.330 54.000 -0.217 0.000 0.691 151 D CB -0.872 39.837 40.800 -0.152 0.000 1.077 151 D HN 1.125 nan 8.370 nan 0.000 0.432 152 G N -1.329 107.395 108.800 -0.127 0.000 2.304 152 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 152 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 152 G C 0.460 175.318 174.900 -0.070 0.000 1.014 152 G CA 0.599 45.650 45.100 -0.082 0.000 0.619 152 G HN 0.600 nan 8.290 nan 0.000 0.525 153 S N 0.829 116.475 115.700 -0.089 0.000 2.525 153 S HA 0.505 4.975 4.470 -0.000 0.000 0.278 153 S C 0.173 174.743 174.600 -0.051 0.000 1.234 153 S CA -0.287 57.873 58.200 -0.068 0.000 1.058 153 S CB 1.991 65.142 63.200 -0.081 0.000 0.983 153 S HN 0.583 nan 8.310 nan 0.000 0.495 154 E N 1.451 121.639 120.200 -0.020 0.000 2.383 154 E HA 0.222 4.572 4.350 -0.000 0.000 0.264 154 E C -0.232 176.380 176.600 0.020 0.000 1.050 154 E CA -0.443 55.965 56.400 0.014 0.000 0.896 154 E CB 0.520 30.230 29.700 0.016 0.000 0.982 154 E HN 0.336 nan 8.360 nan 0.000 0.424 155 R N 1.989 122.531 120.500 0.069 0.000 2.502 155 R HA 0.118 4.457 4.340 -0.000 0.000 0.300 155 R C -0.389 175.965 176.300 0.091 0.000 0.984 155 R CA -0.175 55.958 56.100 0.055 0.000 0.882 155 R CB 0.957 31.276 30.300 0.032 0.000 1.180 155 R HN 0.721 nan 8.270 nan 0.000 0.444 156 Q N 1.563 121.396 119.800 0.054 0.000 2.245 156 Q HA 0.312 4.652 4.340 -0.000 0.000 0.236 156 Q C -0.390 175.630 176.000 0.033 0.000 0.842 156 Q CA -0.198 55.643 55.803 0.064 0.000 0.945 156 Q CB 0.591 29.362 28.738 0.054 0.000 1.122 156 Q HN 0.482 nan 8.270 nan 0.000 0.506 157 N N 1.006 119.711 118.700 0.010 0.000 2.529 157 N HA 0.319 5.059 4.740 -0.000 0.000 0.278 157 N C 0.102 175.593 175.510 -0.031 0.000 1.146 157 N CA 0.369 53.417 53.050 -0.004 0.000 0.980 157 N CB 1.044 39.529 38.487 -0.002 0.000 1.124 157 N HN 0.414 nan 8.380 nan 0.000 0.458 158 G N 0.402 109.181 108.800 -0.034 0.000 2.137 158 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 158 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 158 G C -0.315 174.526 174.900 -0.099 0.000 1.002 158 G CA -0.294 44.768 45.100 -0.063 0.000 0.702 158 G HN 0.420 nan 8.290 nan 0.000 0.515 159 V N 1.121 121.001 119.914 -0.056 0.000 2.417 159 V HA 0.717 4.837 4.120 -0.000 0.000 0.291 159 V C 0.481 176.589 176.094 0.023 0.000 1.024 159 V CA -0.689 61.590 62.300 -0.034 0.000 0.861 159 V CB 1.796 33.655 31.823 0.060 0.000 0.985 159 V HN 0.302 nan 8.190 nan 0.000 0.436 160 L N 5.011 126.253 121.223 0.030 0.000 2.362 160 L HA 0.594 4.933 4.340 -0.000 0.000 0.275 160 L C -0.431 176.489 176.870 0.084 0.000 0.998 160 L CA -0.416 54.452 54.840 0.046 0.000 0.820 160 L CB 2.097 44.167 42.059 0.018 0.000 1.270 160 L HN 0.663 nan 8.230 nan 0.000 0.415 161 N N 0.962 119.714 118.700 0.087 0.000 2.362 161 N HA 0.699 5.439 4.740 -0.000 0.000 0.299 161 N C -1.094 174.473 175.510 0.094 0.000 1.170 161 N CA -0.498 52.616 53.050 0.105 0.000 0.825 161 N CB 2.386 40.938 38.487 0.108 0.000 1.299 161 N HN 0.481 nan 8.380 nan 0.000 0.502 165 D N 0.444 120.875 120.400 0.051 0.000 2.433 165 D HA 0.237 4.877 4.640 -0.000 0.000 0.255 165 D C 0.217 176.445 176.300 -0.119 0.000 1.226 165 D CA -0.346 53.681 54.000 0.046 0.000 1.015 165 D CB 0.686 41.495 40.800 0.016 0.000 1.091 165 D HN 0.726 nan 8.370 nan 0.000 0.527 166 Q N 0.713 120.352 119.800 -0.267 0.000 2.332 166 Q HA 0.020 4.360 4.340 -0.000 0.000 0.263 166 Q C -0.567 175.235 176.000 -0.330 0.000 0.979 166 Q CA -0.302 55.108 55.803 -0.655 0.000 0.885 166 Q CB 0.820 29.155 28.738 -0.672 0.000 1.218 166 Q HN 0.243 nan 8.270 nan 0.000 0.405 167 D N 1.409 121.613 120.400 -0.326 0.000 2.304 167 D HA 0.010 4.650 4.640 -0.000 0.000 0.250 167 D C 0.441 176.651 176.300 -0.150 0.000 1.107 167 D CA 0.113 54.001 54.000 -0.188 0.000 0.885 167 D CB 1.343 42.042 40.800 -0.168 0.000 1.192 167 D HN 0.675 nan 8.370 nan 0.000 0.436 168 S N 2.765 118.405 115.700 -0.099 0.000 2.562 168 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 168 S C 1.474 176.036 174.600 -0.064 0.000 0.975 168 S CA 0.397 58.554 58.200 -0.071 0.000 0.918 168 S CB 0.076 63.250 63.200 -0.043 0.000 0.772 168 S HN 0.524 nan 8.310 nan 0.000 0.531 169 K N 2.573 122.931 120.400 -0.069 0.000 2.186 169 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 169 K C 1.154 177.717 176.600 -0.062 0.000 1.052 169 K CA 1.628 57.880 56.287 -0.057 0.000 0.965 169 K CB -0.079 32.389 32.500 -0.053 0.000 0.746 169 K HN 0.450 nan 8.250 nan 0.000 0.457 170 D N -1.532 118.820 120.400 -0.080 0.000 2.516 170 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 170 D C -0.473 175.762 176.300 -0.108 0.000 1.246 170 D CA 0.200 54.152 54.000 -0.080 0.000 0.808 170 D CB 0.177 40.940 40.800 -0.062 0.000 1.147 170 D HN 0.069 nan 8.370 nan 0.000 0.527 171 S N -0.467 115.153 115.700 -0.133 0.000 3.476 171 S HA -0.166 4.303 4.470 -0.000 0.000 0.309 171 S C 0.596 175.097 174.600 -0.165 0.000 1.222 171 S CA 1.191 59.291 58.200 -0.165 0.000 0.922 171 S CB -2.551 60.550 63.200 -0.166 0.000 1.023 171 S HN 0.903 nan 8.310 nan 0.000 0.591 172 T N -1.689 112.757 114.554 -0.180 0.000 2.893 172 T HA 0.798 5.148 4.350 -0.000 0.000 0.279 172 T C -0.282 174.169 174.700 -0.415 0.000 0.991 172 T CA -0.633 61.391 62.100 -0.126 0.000 0.950 172 T CB 1.091 69.913 68.868 -0.077 0.000 1.223 172 T HN 0.163 nan 8.240 nan 0.000 0.585 173 Y N -1.096 118.948 120.300 -0.427 0.000 2.633 173 Y HA 0.709 5.259 4.550 -0.000 0.000 0.339 173 Y C 0.291 175.667 175.900 -0.873 0.000 1.045 173 Y CA -0.898 56.837 58.100 -0.608 0.000 1.098 173 Y CB 2.609 40.672 38.460 -0.661 0.000 1.296 173 Y HN 0.799 nan 8.280 nan 0.000 0.494 174 S N 1.821 117.335 115.700 -0.310 0.000 2.541 174 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 174 S C -1.471 173.261 174.600 0.221 0.000 1.133 174 S CA -0.861 57.318 58.200 -0.035 0.000 0.876 174 S CB 1.916 65.115 63.200 -0.001 0.000 1.105 174 S HN 0.621 nan 8.310 nan 0.000 0.470 175 M N 2.126 121.969 119.600 0.405 0.000 2.501 175 M HA 0.641 5.120 4.480 -0.000 0.000 0.293 175 M C -1.573 174.917 176.300 0.317 0.000 1.192 175 M CA -0.393 55.107 55.300 0.333 0.000 0.886 175 M CB 2.156 34.963 32.600 0.346 0.000 1.710 175 M HN 0.642 nan 8.290 nan 0.000 0.457 176 S N 2.005 117.864 115.700 0.265 0.000 2.502 176 S HA 0.641 5.110 4.470 -0.000 0.000 0.304 176 S C -1.347 173.345 174.600 0.154 0.000 1.097 176 S CA -0.407 57.938 58.200 0.242 0.000 1.045 176 S CB 1.661 65.044 63.200 0.306 0.000 1.019 176 S HN 0.726 nan 8.310 nan 0.000 0.481 177 S N 3.066 118.848 115.700 0.136 0.000 2.502 177 S HA 0.748 5.218 4.470 -0.000 0.000 0.304 177 S C -1.031 173.754 174.600 0.309 0.000 1.097 177 S CA -0.355 57.996 58.200 0.251 0.000 1.045 177 S CB 1.287 64.670 63.200 0.305 0.000 1.019 177 S HN 0.767 nan 8.310 nan 0.000 0.481 178 T N 4.663 119.333 114.554 0.193 0.000 2.841 178 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 178 T C -1.248 173.333 174.700 -0.198 0.000 0.991 178 T CA -0.437 61.670 62.100 0.012 0.000 0.966 178 T CB 1.222 70.065 68.868 -0.042 0.000 0.962 178 T HN 0.521 nan 8.240 nan 0.000 0.438 179 L N 3.798 124.690 121.223 -0.551 0.000 2.280 179 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 179 L C -0.396 176.232 176.870 -0.404 0.000 1.023 179 L CA 0.141 54.562 54.840 -0.697 0.000 0.819 179 L CB 0.975 42.171 42.059 -1.437 0.000 1.212 179 L HN 0.588 nan 8.230 nan 0.000 0.420 180 T N 6.569 120.973 114.554 -0.249 0.000 2.771 180 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 180 T C -0.153 174.478 174.700 -0.116 0.000 0.982 180 T CA -0.293 61.706 62.100 -0.169 0.000 0.978 180 T CB 0.842 69.641 68.868 -0.116 0.000 0.930 180 T HN 0.479 nan 8.240 nan 0.000 0.447 181 L N 1.748 122.918 121.223 -0.088 0.000 2.257 181 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 181 L C 0.793 177.663 176.870 0.001 0.000 1.033 181 L CA -1.386 53.445 54.840 -0.014 0.000 0.835 181 L CB 1.853 43.946 42.059 0.058 0.000 1.398 181 L HN 0.619 nan 8.230 nan 0.000 0.429 182 T N -3.286 111.291 114.554 0.038 0.000 2.913 182 T HA 0.153 4.503 4.350 -0.000 0.000 0.287 182 T C 0.796 175.543 174.700 0.077 0.000 1.008 182 T CA -0.640 61.483 62.100 0.038 0.000 1.067 182 T CB 1.535 70.426 68.868 0.038 0.000 0.996 182 T HN 0.656 nan 8.240 nan 0.000 0.513 183 K N 0.679 121.117 120.400 0.063 0.000 2.103 183 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 183 K C 1.176 177.858 176.600 0.136 0.000 1.048 183 K CA 1.961 58.313 56.287 0.108 0.000 0.930 183 K CB -0.486 32.053 32.500 0.065 0.000 0.716 183 K HN 0.656 nan 8.250 nan 0.000 0.444 184 D N 0.574 121.025 120.400 0.085 0.000 2.117 184 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 184 D C 1.828 178.170 176.300 0.070 0.000 0.987 184 D CA 1.213 55.250 54.000 0.062 0.000 0.829 184 D CB -0.021 40.801 40.800 0.037 0.000 0.961 184 D HN 0.490 nan 8.370 nan 0.000 0.460 185 E N -1.038 119.225 120.200 0.105 0.000 2.152 185 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 185 E C 1.979 178.715 176.600 0.226 0.000 0.983 185 E CA 0.373 56.857 56.400 0.139 0.000 0.818 185 E CB -0.137 29.655 29.700 0.154 0.000 0.758 185 E HN 0.308 nan 8.360 nan 0.000 0.467 186 Y N 1.736 122.114 120.300 0.130 0.000 2.145 186 Y HA -0.142 4.407 4.550 -0.000 0.000 0.286 186 Y C 1.869 177.880 175.900 0.185 0.000 1.145 186 Y CA 1.749 59.956 58.100 0.178 0.000 1.148 186 Y CB 0.013 38.494 38.460 0.035 0.000 0.981 186 Y HN 0.011 nan 8.280 nan 0.000 0.507 187 E N 0.469 120.666 120.200 -0.005 0.000 2.401 187 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 187 E C 2.023 178.552 176.600 -0.118 0.000 1.023 187 E CA 0.812 57.157 56.400 -0.091 0.000 0.859 187 E CB -0.291 29.425 29.700 0.027 0.000 0.780 187 E HN 0.558 nan 8.360 nan 0.000 0.523 188 R N -0.087 120.339 120.500 -0.123 0.000 2.223 188 R HA -0.014 4.326 4.340 -0.000 0.000 0.198 188 R C 0.588 176.642 176.300 -0.411 0.000 0.984 188 R CA 0.384 56.332 56.100 -0.253 0.000 1.018 188 R CB 0.347 30.481 30.300 -0.276 0.000 0.945 188 R HN 0.103 nan 8.270 nan 0.000 0.479 189 H N -1.021 117.992 119.070 -0.095 0.000 2.693 189 H HA 0.299 4.855 4.556 -0.000 0.000 0.348 189 H C 0.143 175.357 175.328 -0.191 0.000 1.222 189 H CA -0.643 55.308 56.048 -0.162 0.000 1.270 189 H CB 1.705 31.331 29.762 -0.226 0.000 1.798 189 H HN 0.060 nan 8.280 nan 0.000 0.592 190 N N -0.173 118.460 118.700 -0.112 0.000 2.672 190 N HA -0.034 4.705 4.740 -0.000 0.000 0.229 190 N C 0.224 175.613 175.510 -0.202 0.000 1.043 190 N CA 0.311 53.293 53.050 -0.112 0.000 0.932 190 N CB 0.484 38.926 38.487 -0.076 0.000 1.500 190 N HN 0.467 nan 8.380 nan 0.000 0.445 191 S N 0.185 115.674 115.700 -0.352 0.000 2.525 191 S HA 0.567 5.037 4.470 -0.000 0.000 0.290 191 S C -1.119 173.051 174.600 -0.717 0.000 1.152 191 S CA -0.543 57.426 58.200 -0.386 0.000 1.072 191 S CB 1.046 64.115 63.200 -0.219 0.000 1.027 191 S HN 0.136 nan 8.310 nan 0.000 0.500 192 Y N 0.498 120.556 120.300 -0.404 0.000 2.361 192 Y HA 0.526 5.076 4.550 -0.000 0.000 0.337 192 Y C 0.255 176.091 175.900 -0.106 0.000 0.965 192 Y CA -0.562 57.377 58.100 -0.269 0.000 1.091 192 Y CB 2.598 40.748 38.460 -0.516 0.000 1.182 192 Y HN 0.739 nan 8.280 nan 0.000 0.450 193 T N 2.416 117.060 114.554 0.149 0.000 2.861 193 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 193 T C -1.375 173.306 174.700 -0.031 0.000 1.003 193 T CA -0.573 61.563 62.100 0.059 0.000 0.977 193 T CB 1.265 70.124 68.868 -0.016 0.000 0.996 193 T HN 0.724 nan 8.240 nan 0.000 0.448 194 c N 3.856 122.324 118.600 -0.220 0.000 2.293 194 c HA 0.567 5.136 4.570 -0.000 0.000 0.323 194 c C -0.157 173.724 174.090 -0.348 0.000 1.240 194 c CA -0.470 55.509 56.329 -0.583 0.000 1.497 194 c CB -0.802 41.293 42.510 -0.691 0.000 2.171 194 c HN 0.938 nan 8.230 nan 0.000 0.465 195 E N 3.459 123.459 120.200 -0.333 0.000 2.151 195 E HA 0.628 4.978 4.350 -0.000 0.000 0.275 195 E C -0.555 175.924 176.600 -0.203 0.000 0.936 195 E CA -0.204 56.074 56.400 -0.203 0.000 0.777 195 E CB 1.804 31.422 29.700 -0.137 0.000 1.108 195 E HN 0.853 nan 8.360 nan 0.000 0.401 196 A N 2.507 125.233 122.820 -0.157 0.000 2.318 196 A HA 0.507 4.827 4.320 -0.000 0.000 0.317 196 A C -0.404 177.116 177.584 -0.105 0.000 1.159 196 A CA -0.758 51.187 52.037 -0.153 0.000 0.799 196 A CB 0.980 19.880 19.000 -0.168 0.000 1.194 196 A HN 0.545 nan 8.150 nan 0.000 0.479 197 T N 0.418 114.916 114.554 -0.094 0.000 2.791 197 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 197 T C -0.597 174.097 174.700 -0.011 0.000 0.999 197 T CA -0.404 61.667 62.100 -0.050 0.000 0.952 197 T CB 0.671 69.508 68.868 -0.051 0.000 0.938 197 T HN 0.738 nan 8.240 nan 0.000 0.444 198 H N 2.341 121.337 119.070 -0.123 0.000 2.895 198 H HA 0.312 4.868 4.556 -0.000 0.000 0.373 198 H C 0.940 176.229 175.328 -0.064 0.000 1.174 198 H CA -0.913 55.060 56.048 -0.125 0.000 1.144 198 H CB 2.268 31.929 29.762 -0.168 0.000 1.793 198 H HN 0.784 nan 8.280 nan 0.000 0.551 199 K N 0.670 120.782 120.400 -0.481 0.000 2.360 199 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 199 K C 1.079 177.559 176.600 -0.200 0.000 1.046 199 K CA 1.997 58.102 56.287 -0.304 0.000 0.940 199 K CB -0.173 32.139 32.500 -0.313 0.000 0.748 199 K HN 0.501 nan 8.250 nan 0.000 0.465 200 T N -2.380 112.066 114.554 -0.181 0.000 3.113 200 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 200 T C 0.682 175.397 174.700 0.025 0.000 1.143 200 T CA 0.293 62.400 62.100 0.011 0.000 1.090 200 T CB 0.053 69.033 68.868 0.187 0.000 0.922 200 T HN 0.184 nan 8.240 nan 0.000 0.521 201 S N -0.956 114.746 115.700 0.004 0.000 2.533 201 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 201 S C 0.725 175.318 174.600 -0.012 0.000 1.143 201 S CA -0.146 58.058 58.200 0.006 0.000 0.891 201 S CB 1.698 64.912 63.200 0.023 0.000 1.105 201 S HN 0.164 nan 8.310 nan 0.000 0.468 202 T N 1.962 116.509 114.554 -0.012 0.000 2.904 202 T HA 0.099 4.449 4.350 -0.000 0.000 0.267 202 T C 0.738 175.428 174.700 -0.017 0.000 1.059 202 T CA 1.557 63.646 62.100 -0.017 0.000 1.137 202 T CB -0.421 68.439 68.868 -0.013 0.000 0.879 202 T HN 0.802 nan 8.240 nan 0.000 0.467 203 S N 2.462 118.154 115.700 -0.013 0.000 2.509 203 S HA 0.669 5.139 4.470 -0.000 0.000 0.297 203 S C -2.759 171.831 174.600 -0.017 0.000 1.118 203 S CA -1.558 56.632 58.200 -0.016 0.000 1.074 203 S CB 1.626 64.818 63.200 -0.013 0.000 1.038 203 S HN 0.266 nan 8.310 nan 0.000 0.498 204 P HA 0.228 nan 4.420 nan 0.000 0.270 204 P C -0.737 176.543 177.300 -0.034 0.000 1.223 204 P CA -0.355 62.724 63.100 -0.036 0.000 0.785 204 P CB 0.451 32.122 31.700 -0.049 0.000 0.923 205 I N 1.606 122.151 120.570 -0.042 0.000 2.325 205 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 205 I C 0.164 176.246 176.117 -0.058 0.000 1.019 205 I CA -0.715 60.563 61.300 -0.038 0.000 1.302 205 I CB 1.201 39.181 38.000 -0.033 0.000 1.401 205 I HN 0.019 nan 8.210 nan 0.000 0.485 206 V N 7.067 126.954 119.914 -0.046 0.000 2.513 206 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 206 V C -0.089 175.982 176.094 -0.038 0.000 1.035 206 V CA -0.806 61.461 62.300 -0.054 0.000 0.889 206 V CB 1.912 33.709 31.823 -0.044 0.000 0.988 206 V HN 0.533 nan 8.190 nan 0.000 0.440 207 K N 2.420 122.793 120.400 -0.044 0.000 2.443 207 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 207 K C -1.019 175.601 176.600 0.033 0.000 0.933 207 K CA -0.347 55.935 56.287 -0.008 0.000 0.792 207 K CB 2.296 34.783 32.500 -0.022 0.000 1.185 207 K HN 0.761 nan 8.250 nan 0.000 0.425 208 S N 1.445 117.191 115.700 0.077 0.000 2.661 208 S HA 0.815 5.284 4.470 -0.000 0.000 0.285 208 S C -1.276 173.465 174.600 0.235 0.000 1.138 208 S CA -0.850 57.418 58.200 0.114 0.000 0.855 208 S CB 1.404 64.619 63.200 0.025 0.000 1.136 208 S HN 0.513 nan 8.310 nan 0.000 0.484 209 F N -0.636 119.385 119.950 0.118 0.000 2.678 209 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 209 F C -1.710 174.193 175.800 0.172 0.000 1.118 209 F CA -0.906 57.166 58.000 0.120 0.000 0.959 209 F CB 0.948 40.014 39.000 0.111 0.000 1.305 209 F HN 0.356 nan 8.300 nan 0.000 0.443 210 N N 2.605 121.449 118.700 0.240 0.000 2.400 210 N HA 0.292 5.032 4.740 -0.000 0.000 0.288 210 N C -0.801 174.895 175.510 0.311 0.000 1.024 210 N CA -0.694 52.434 53.050 0.130 0.000 0.894 210 N CB 2.241 40.779 38.487 0.085 0.000 1.173 210 N HN 0.806 nan 8.380 nan 0.000 0.487 211 R N 1.619 122.274 120.500 0.259 0.000 2.640 211 R HA -0.134 4.206 4.340 -0.000 0.000 0.270 211 R C 0.266 176.686 176.300 0.200 0.000 1.024 211 R CA 0.572 56.862 56.100 0.316 0.000 1.085 211 R CB 0.060 30.398 30.300 0.063 0.000 0.963 211 R HN 0.791 nan 8.270 nan 0.000 0.426 212 N N 0.404 119.226 118.700 0.203 0.000 2.925 212 N HA -0.216 4.524 4.740 -0.000 0.000 0.244 212 N C -1.527 174.053 175.510 0.117 0.000 1.000 212 N CA 1.715 54.842 53.050 0.129 0.000 0.895 212 N CB -0.554 37.982 38.487 0.081 0.000 1.119 212 N HN 0.763 nan 8.380 nan 0.000 0.569 213 E N 0.011 120.303 120.200 0.154 0.000 2.248 213 E HA 0.392 4.742 4.350 -0.000 0.000 0.267 213 E C -0.150 176.522 176.600 0.120 0.000 0.877 213 E CA -0.651 55.823 56.400 0.124 0.000 0.759 213 E CB 1.485 31.262 29.700 0.129 0.000 1.182 213 E HN 0.361 nan 8.360 nan 0.000 0.418 214 C N 0.000 119.346 119.300 0.077 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.762 27.740 0.037 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568