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 1xg7_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHGSRELVEI IKGIGIEGAK EVEEKVDRQF YALQYLFRHQ DPEMFIKLVI DATA SEQUENCE ANSLVSYQLT GRGEDWWWEF ARYFSGREVD SIWKAYGEFL PKSKNNRRLI DATA SEQUENCE EAKLNRIRKV EGFLSTLTLK DLEGYYKNMK MLWKALIKIM GSREDSKTIV DATA SEQUENCE FTVKMFGYAS RIAFSRFIPY PMEIPIPEDL RIKSVTSKLT QEKPTKFWMK DATA SEQUENCE IGQESGVPPL HIDSLIWPLL GNADLTPLDI ELRNKLMKLT ELLGL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.387 175.328 0.098 0.000 0.993 -2 H CA 0.000 56.082 56.048 0.056 0.000 1.023 -2 H CB 0.000 29.787 29.762 0.041 0.000 1.292 -1 H N 0.644 119.794 119.070 0.133 0.000 2.562 -1 H HA 0.462 5.032 4.556 0.023 0.000 0.352 -1 H C 0.721 176.128 175.328 0.131 0.000 1.125 -1 H CA 0.522 56.625 56.048 0.092 0.000 1.379 -1 H CB 1.283 31.077 29.762 0.053 0.000 1.464 -1 H HN 0.727 nan 8.280 nan 0.000 0.563 0 G N 0.912 109.614 108.800 -0.163 0.000 2.494 0 G HA2 0.201 4.175 3.960 0.023 0.000 0.270 0 G HA3 0.201 4.175 3.960 0.023 0.000 0.270 0 G C -0.717 174.210 174.900 0.046 0.000 1.423 0 G CA -0.417 44.643 45.100 -0.066 0.000 1.055 0 G HN 0.486 nan 8.290 nan 0.000 0.536 1 S N -0.984 114.701 115.700 -0.024 0.000 2.571 1 S HA 0.215 4.699 4.470 0.023 0.000 0.238 1 S C 1.346 175.944 174.600 -0.004 0.000 1.153 1 S CA -0.537 57.689 58.200 0.044 0.000 1.141 1 S CB 0.495 63.745 63.200 0.084 0.000 1.133 1 S HN 0.743 nan 8.310 nan 0.000 0.464 2 R N 3.417 123.927 120.500 0.016 0.000 2.105 2 R HA -0.080 4.274 4.340 0.023 0.000 0.239 2 R C 0.919 177.231 176.300 0.021 0.000 1.135 2 R CA 1.538 57.643 56.100 0.009 0.000 0.967 2 R CB -0.508 29.805 30.300 0.020 0.000 0.861 2 R HN 0.628 nan 8.270 nan 0.000 0.442 3 E N 0.984 121.208 120.200 0.039 0.000 2.076 3 E HA 0.009 4.372 4.350 0.023 0.000 0.190 3 E C 2.279 178.911 176.600 0.053 0.000 0.979 3 E CA 0.747 57.174 56.400 0.044 0.000 0.807 3 E CB -0.047 29.684 29.700 0.050 0.000 0.761 3 E HN 0.263 nan 8.360 nan 0.000 0.454 4 L N 0.594 121.855 121.223 0.063 0.000 2.046 4 L HA -0.180 4.174 4.340 0.023 0.000 0.208 4 L C 2.451 179.361 176.870 0.066 0.000 1.077 4 L CA 0.724 55.617 54.840 0.090 0.000 0.747 4 L CB -0.344 41.779 42.059 0.107 0.000 0.896 4 L HN 0.071 nan 8.230 nan 0.000 0.432 5 V N -0.160 119.765 119.914 0.018 0.000 2.287 5 V HA -0.337 3.797 4.120 0.023 0.000 0.248 5 V C 2.730 178.839 176.094 0.025 0.000 1.053 5 V CA 2.186 64.492 62.300 0.010 0.000 1.027 5 V CB -0.550 31.259 31.823 -0.023 0.000 0.646 5 V HN 0.552 nan 8.190 nan 0.000 0.447 6 E N -0.209 120.006 120.200 0.024 0.000 2.077 6 E HA -0.234 4.129 4.350 0.023 0.000 0.193 6 E C 2.025 178.643 176.600 0.030 0.000 0.989 6 E CA 1.628 58.043 56.400 0.024 0.000 0.800 6 E CB -0.430 29.283 29.700 0.022 0.000 0.746 6 E HN 0.594 nan 8.360 nan 0.000 0.452 7 I N 0.012 120.607 120.570 0.041 0.000 2.353 7 I HA 0.056 4.240 4.170 0.023 0.000 0.248 7 I C 2.341 178.485 176.117 0.045 0.000 1.119 7 I CA 1.168 62.493 61.300 0.042 0.000 1.417 7 I CB -0.249 37.781 38.000 0.050 0.000 1.078 7 I HN 0.321 nan 8.210 nan 0.000 0.421 8 I N 0.186 120.792 120.570 0.060 0.000 2.315 8 I HA -0.288 3.896 4.170 0.023 0.000 0.248 8 I C 2.468 178.611 176.117 0.044 0.000 1.117 8 I CA 1.219 62.557 61.300 0.064 0.000 1.404 8 I CB -0.447 37.611 38.000 0.097 0.000 1.071 8 I HN 0.192 nan 8.210 nan 0.000 0.419 9 K N 1.113 121.534 120.400 0.036 0.000 2.057 9 K HA -0.154 4.179 4.320 0.023 0.000 0.207 9 K C 2.128 178.737 176.600 0.015 0.000 1.049 9 K CA 1.557 57.858 56.287 0.024 0.000 0.931 9 K CB -0.351 32.160 32.500 0.019 0.000 0.714 9 K HN 0.376 nan 8.250 nan 0.000 0.440 10 G N 1.288 110.098 108.800 0.016 0.000 2.442 10 G HA2 -0.224 3.749 3.960 0.023 0.000 0.219 10 G HA3 -0.224 3.749 3.960 0.023 0.000 0.219 10 G C 1.472 176.375 174.900 0.004 0.000 1.141 10 G CA 0.914 46.020 45.100 0.009 0.000 0.763 10 G HN 0.253 nan 8.290 nan 0.000 0.554 11 I N 0.784 121.359 120.570 0.009 0.000 2.163 11 I HA 0.163 4.346 4.170 0.023 0.000 0.240 11 I C 1.731 177.839 176.117 -0.014 0.000 1.081 11 I CA 1.003 62.303 61.300 -0.000 0.000 1.353 11 I CB -0.691 37.316 38.000 0.011 0.000 1.054 11 I HN 0.434 nan 8.210 nan 0.000 0.407 12 G N 0.288 109.085 108.800 -0.006 0.000 2.781 12 G HA2 -0.225 3.749 3.960 0.023 0.000 0.683 12 G HA3 -0.225 3.749 3.960 0.023 0.000 0.683 12 G C 0.301 175.174 174.900 -0.045 0.000 1.390 12 G CA -0.232 44.857 45.100 -0.018 0.000 0.850 12 G HN 0.253 nan 8.290 nan 0.000 0.557 13 I N 0.965 121.496 120.570 -0.065 0.000 2.361 13 I HA -0.172 4.012 4.170 0.023 0.000 0.251 13 I C 2.856 178.849 176.117 -0.207 0.000 1.133 13 I CA 2.063 63.265 61.300 -0.163 0.000 1.413 13 I CB -0.277 37.640 38.000 -0.138 0.000 1.073 13 I HN 0.823 nan 8.210 nan 0.000 0.424 14 E N 1.751 121.855 120.200 -0.160 0.000 2.110 14 E HA -0.186 4.178 4.350 0.023 0.000 0.193 14 E C 2.128 178.620 176.600 -0.181 0.000 0.988 14 E CA 1.758 58.035 56.400 -0.204 0.000 0.804 14 E CB -0.821 28.792 29.700 -0.146 0.000 0.745 14 E HN 0.447 nan 8.360 nan 0.000 0.458 15 G N 1.295 110.026 108.800 -0.115 0.000 2.402 15 G HA2 -0.130 3.844 3.960 0.023 0.000 0.216 15 G HA3 -0.130 3.844 3.960 0.023 0.000 0.216 15 G C 1.835 176.689 174.900 -0.076 0.000 1.162 15 G CA 1.514 46.564 45.100 -0.083 0.000 0.777 15 G HN 0.500 nan 8.290 nan 0.000 0.539 16 A N 0.755 123.537 122.820 -0.063 0.000 1.902 16 A HA -0.013 4.321 4.320 0.023 0.000 0.217 16 A C 2.202 179.770 177.584 -0.026 0.000 1.181 16 A CA 2.105 54.147 52.037 0.009 0.000 0.623 16 A CB -0.438 18.613 19.000 0.084 0.000 0.818 16 A HN 0.390 nan 8.150 nan 0.000 0.443 17 K N -0.168 120.129 120.400 -0.171 0.000 2.063 17 K HA -0.206 4.127 4.320 0.023 0.000 0.208 17 K C 1.920 178.353 176.600 -0.279 0.000 1.048 17 K CA 1.721 57.828 56.287 -0.299 0.000 0.928 17 K CB -0.203 31.881 32.500 -0.694 0.000 0.713 17 K HN 0.627 nan 8.250 nan 0.000 0.442 18 E N 0.065 120.131 120.200 -0.223 0.000 2.051 18 E HA -0.175 4.189 4.350 0.023 0.000 0.192 18 E C 2.035 178.545 176.600 -0.149 0.000 0.991 18 E CA 1.516 57.807 56.400 -0.181 0.000 0.799 18 E CB 0.001 29.622 29.700 -0.131 0.000 0.748 18 E HN 0.136 nan 8.360 nan 0.000 0.449 19 V N 1.535 121.392 119.914 -0.095 0.000 2.295 19 V HA -0.270 3.864 4.120 0.023 0.000 0.246 19 V C 2.037 178.081 176.094 -0.084 0.000 1.049 19 V CA 1.979 64.249 62.300 -0.050 0.000 1.024 19 V CB -0.533 31.298 31.823 0.012 0.000 0.648 19 V HN 0.245 nan 8.190 nan 0.000 0.447 20 E N -0.157 119.972 120.200 -0.119 0.000 2.118 20 E HA -0.241 4.123 4.350 0.023 0.000 0.195 20 E C 2.147 178.362 176.600 -0.642 0.000 0.992 20 E CA 1.619 57.866 56.400 -0.254 0.000 0.804 20 E CB -0.094 29.490 29.700 -0.193 0.000 0.741 20 E HN 0.693 nan 8.360 nan 0.000 0.458 21 E N -0.339 119.466 120.200 -0.658 0.000 2.415 21 E HA 0.026 4.390 4.350 0.023 0.000 0.197 21 E C 1.329 177.735 176.600 -0.324 0.000 1.007 21 E CA 0.302 56.199 56.400 -0.839 0.000 0.890 21 E CB 0.396 29.682 29.700 -0.690 0.000 0.891 21 E HN 0.078 nan 8.360 nan 0.000 0.496 22 K N -0.236 120.040 120.400 -0.206 0.000 2.425 22 K HA 0.149 4.483 4.320 0.023 0.000 0.201 22 K C 1.385 177.944 176.600 -0.069 0.000 1.128 22 K CA 0.157 56.376 56.287 -0.113 0.000 1.000 22 K CB 1.447 33.887 32.500 -0.100 0.000 0.961 22 K HN -0.104 nan 8.250 nan 0.000 0.555 23 V N 0.411 120.297 119.914 -0.046 0.000 3.090 23 V HA -0.006 4.128 4.120 0.023 0.000 0.237 23 V C 0.359 176.494 176.094 0.069 0.000 1.209 23 V CA 0.079 62.387 62.300 0.013 0.000 1.209 23 V CB 0.455 32.291 31.823 0.021 0.000 0.971 23 V HN 0.213 nan 8.190 nan 0.000 0.477 24 D N 1.167 121.609 120.400 0.070 0.000 2.412 24 D HA 0.031 4.684 4.640 0.023 0.000 0.257 24 D C 1.149 177.569 176.300 0.200 0.000 1.217 24 D CA 0.312 54.397 54.000 0.142 0.000 0.897 24 D CB 1.031 41.924 40.800 0.154 0.000 1.132 24 D HN 0.174 nan 8.370 nan 0.000 0.493 25 R N 2.624 123.255 120.500 0.218 0.000 2.193 25 R HA -0.082 4.271 4.340 0.023 0.000 0.213 25 R C 1.793 178.215 176.300 0.203 0.000 1.055 25 R CA 0.736 57.012 56.100 0.293 0.000 0.995 25 R CB 0.225 30.731 30.300 0.344 0.000 0.893 25 R HN 0.463 nan 8.270 nan 0.000 0.459 26 Q N -0.383 119.490 119.800 0.122 0.000 2.123 26 Q HA -0.096 4.258 4.340 0.023 0.000 0.199 26 Q C 1.458 177.458 176.000 -0.001 0.000 0.966 26 Q CA 1.230 57.008 55.803 -0.042 0.000 0.845 26 Q CB -0.154 28.441 28.738 -0.239 0.000 0.907 26 Q HN 0.252 nan 8.270 nan 0.000 0.439 27 F N -0.638 119.310 119.950 -0.003 0.000 2.126 27 F HA -0.266 4.274 4.527 0.023 0.000 0.299 27 F C 1.915 177.725 175.800 0.016 0.000 1.096 27 F CA 1.450 59.398 58.000 -0.086 0.000 1.255 27 F CB -0.194 38.603 39.000 -0.338 0.000 0.997 27 F HN 0.130 nan 8.300 nan 0.000 0.479 28 Y N -0.064 120.289 120.300 0.088 0.000 2.242 28 Y HA -0.141 4.423 4.550 0.023 0.000 0.291 28 Y C 2.448 178.236 175.900 -0.186 0.000 1.137 28 Y CA 1.019 59.172 58.100 0.088 0.000 1.181 28 Y CB -0.446 38.194 38.460 0.299 0.000 0.989 28 Y HN 0.106 nan 8.280 nan 0.000 0.527 29 A N -0.075 122.340 122.820 -0.675 0.000 1.917 29 A HA -0.237 4.096 4.320 0.023 0.000 0.219 29 A C 1.960 179.310 177.584 -0.389 0.000 1.182 29 A CA 1.906 53.182 52.037 -1.269 0.000 0.633 29 A CB -0.998 17.270 19.000 -1.220 0.000 0.819 29 A HN 0.458 nan 8.150 nan 0.000 0.448 30 L N -0.732 120.384 121.223 -0.179 0.000 2.056 30 L HA -0.153 4.200 4.340 0.023 0.000 0.207 30 L C 2.623 179.468 176.870 -0.042 0.000 1.078 30 L CA 2.211 57.095 54.840 0.073 0.000 0.749 30 L CB -0.862 41.209 42.059 0.021 0.000 0.901 30 L HN 0.585 nan 8.230 nan 0.000 0.433 31 Q N -1.344 118.291 119.800 -0.276 0.000 2.135 31 Q HA -0.290 4.064 4.340 0.023 0.000 0.204 31 Q C 2.222 178.148 176.000 -0.124 0.000 0.981 31 Q CA 1.869 57.526 55.803 -0.245 0.000 0.856 31 Q CB -0.527 28.087 28.738 -0.206 0.000 0.902 31 Q HN 0.565 nan 8.270 nan 0.000 0.425 32 Y N -0.433 119.741 120.300 -0.210 0.000 2.184 32 Y HA -0.157 4.407 4.550 0.024 0.000 0.290 32 Y C 1.822 177.772 175.900 0.083 0.000 1.129 32 Y CA 1.538 59.617 58.100 -0.035 0.000 1.144 32 Y CB -0.378 38.121 38.460 0.065 0.000 0.995 32 Y HN 0.299 nan 8.280 nan 0.000 0.513 33 L N -0.209 121.098 121.223 0.139 0.000 2.083 33 L HA -0.183 4.171 4.340 0.023 0.000 0.209 33 L C 2.186 178.952 176.870 -0.175 0.000 1.083 33 L CA 1.774 56.664 54.840 0.084 0.000 0.752 33 L CB -1.393 40.793 42.059 0.212 0.000 0.899 33 L HN 0.380 nan 8.230 nan 0.000 0.433 34 F N 0.753 120.314 119.950 -0.648 0.000 2.161 34 F HA -0.216 4.319 4.527 0.014 0.000 0.300 34 F C 2.381 177.804 175.800 -0.628 0.000 1.089 34 F CA 1.615 58.948 58.000 -1.113 0.000 1.282 34 F CB -0.289 37.938 39.000 -1.287 0.000 1.010 34 F HN 0.051 nan 8.300 nan 0.000 0.485 35 R N -1.081 119.059 120.500 -0.599 0.000 2.357 35 R HA -0.078 4.275 4.340 0.023 0.000 0.202 35 R C -0.034 175.645 176.300 -1.035 0.000 1.047 35 R CA 0.990 56.615 56.100 -0.791 0.000 1.034 35 R CB -0.473 29.423 30.300 -0.673 0.000 0.875 35 R HN 0.470 nan 8.270 nan 0.000 0.473 36 H N -1.335 117.433 119.070 -0.503 0.000 2.750 36 H HA 0.295 4.865 4.556 0.022 0.000 0.239 36 H C -0.878 174.289 175.328 -0.269 0.000 1.210 36 H CA -0.378 55.454 56.048 -0.361 0.000 0.936 36 H CB 0.603 30.156 29.762 -0.349 0.000 2.074 36 H HN -0.133 nan 8.280 nan 0.000 0.622 37 Q N 0.900 120.545 119.800 -0.259 0.000 2.527 37 Q HA 0.170 4.524 4.340 0.023 0.000 0.280 37 Q C -1.572 174.293 176.000 -0.225 0.000 0.977 37 Q CA -0.886 54.823 55.803 -0.157 0.000 0.837 37 Q CB 1.794 30.509 28.738 -0.038 0.000 1.454 37 Q HN 0.316 nan 8.270 nan 0.000 0.387 38 D N 2.945 123.279 120.400 -0.110 0.000 2.493 38 D HA 0.110 4.764 4.640 0.023 0.000 0.240 38 D C -1.576 174.714 176.300 -0.018 0.000 1.142 38 D CA -0.864 53.086 54.000 -0.083 0.000 0.872 38 D CB 1.106 41.894 40.800 -0.019 0.000 1.173 38 D HN 0.268 nan 8.370 nan 0.000 0.467 39 P HA -0.186 nan 4.420 nan 0.000 0.215 39 P C 1.008 178.423 177.300 0.192 0.000 1.157 39 P CA 1.138 64.320 63.100 0.136 0.000 0.874 39 P CB 0.097 31.870 31.700 0.122 0.000 0.790 40 E N -1.150 119.126 120.200 0.127 0.000 2.051 40 E HA -0.221 4.142 4.350 0.023 0.000 0.192 40 E C 1.927 178.599 176.600 0.121 0.000 0.991 40 E CA 1.249 57.726 56.400 0.129 0.000 0.799 40 E CB -0.406 29.358 29.700 0.106 0.000 0.748 40 E HN -0.043 nan 8.360 nan 0.000 0.449 41 M N 0.432 120.094 119.600 0.105 0.000 2.117 41 M HA -0.124 4.370 4.480 0.023 0.000 0.262 41 M C 1.879 178.244 176.300 0.109 0.000 1.065 41 M CA 1.314 56.665 55.300 0.084 0.000 1.114 41 M CB -0.752 31.884 32.600 0.061 0.000 1.361 41 M HN 0.280 nan 8.290 nan 0.000 0.408 42 F N 0.495 120.447 119.950 0.004 0.000 2.065 42 F HA -0.232 4.304 4.527 0.015 0.000 0.298 42 F C 1.858 177.700 175.800 0.071 0.000 1.112 42 F CA 2.142 60.161 58.000 0.031 0.000 1.212 42 F CB -0.701 38.336 39.000 0.062 0.000 0.975 42 F HN 0.208 nan 8.300 nan 0.000 0.476 43 I N 0.390 120.864 120.570 -0.159 0.000 2.163 43 I HA -0.325 3.858 4.170 0.023 0.000 0.243 43 I C 2.399 178.471 176.117 -0.076 0.000 1.085 43 I CA 1.739 62.887 61.300 -0.254 0.000 1.347 43 I CB -0.596 37.383 38.000 -0.036 0.000 1.044 43 I HN 0.146 nan 8.210 nan 0.000 0.408 44 K N 0.660 121.069 120.400 0.015 0.000 2.097 44 K HA -0.106 4.228 4.320 0.023 0.000 0.205 44 K C 2.121 178.732 176.600 0.019 0.000 1.050 44 K CA 1.173 57.484 56.287 0.041 0.000 0.938 44 K CB -0.165 32.365 32.500 0.050 0.000 0.718 44 K HN 0.273 nan 8.250 nan 0.000 0.442 45 L N 0.557 121.781 121.223 0.001 0.000 2.046 45 L HA -0.198 4.156 4.340 0.023 0.000 0.208 45 L C 2.305 179.238 176.870 0.105 0.000 1.077 45 L CA 0.909 55.776 54.840 0.046 0.000 0.747 45 L CB -0.442 41.587 42.059 -0.049 0.000 0.896 45 L HN -0.001 nan 8.230 nan 0.000 0.432 46 V N 0.166 120.100 119.914 0.032 0.000 2.343 46 V HA -0.306 3.828 4.120 0.023 0.000 0.247 46 V C 2.308 178.395 176.094 -0.010 0.000 1.051 46 V CA 1.850 64.136 62.300 -0.023 0.000 1.036 46 V CB -0.318 31.384 31.823 -0.202 0.000 0.654 46 V HN 0.309 nan 8.190 nan 0.000 0.451 47 I N 0.409 120.983 120.570 0.007 0.000 2.127 47 I HA -0.265 3.919 4.170 0.023 0.000 0.241 47 I C 2.677 178.792 176.117 -0.003 0.000 1.075 47 I CA 1.681 62.996 61.300 0.025 0.000 1.334 47 I CB -0.620 37.415 38.000 0.058 0.000 1.040 47 I HN 0.286 nan 8.210 nan 0.000 0.405 48 A N 0.540 123.343 122.820 -0.028 0.000 1.902 48 A HA -0.274 4.059 4.320 0.023 0.000 0.217 48 A C 2.057 179.535 177.584 -0.177 0.000 1.181 48 A CA 2.416 54.385 52.037 -0.113 0.000 0.623 48 A CB -0.924 17.989 19.000 -0.145 0.000 0.818 48 A HN 0.477 nan 8.150 nan 0.000 0.443 49 N N -0.089 118.525 118.700 -0.144 0.000 2.120 49 N HA -0.108 4.646 4.740 0.023 0.000 0.188 49 N C 1.858 177.360 175.510 -0.013 0.000 1.024 49 N CA 1.707 54.642 53.050 -0.192 0.000 0.852 49 N CB -0.169 37.746 38.487 -0.954 0.000 1.003 49 N HN 0.357 nan 8.380 nan 0.000 0.424 50 S N 0.074 115.846 115.700 0.120 0.000 2.383 50 S HA -0.052 4.432 4.470 0.023 0.000 0.229 50 S C 1.804 176.595 174.600 0.318 0.000 1.030 50 S CA 0.719 59.129 58.200 0.352 0.000 1.002 50 S CB -0.313 62.953 63.200 0.110 0.000 0.829 50 S HN 0.331 nan 8.310 nan 0.000 0.467 51 L N 1.385 122.700 121.223 0.154 0.000 2.353 51 L HA -0.024 4.330 4.340 0.023 0.000 0.220 51 L C 1.662 178.663 176.870 0.219 0.000 1.133 51 L CA 0.676 55.599 54.840 0.138 0.000 0.798 51 L CB -0.337 41.745 42.059 0.038 0.000 0.922 51 L HN 0.336 nan 8.230 nan 0.000 0.445 52 V N -6.785 113.245 119.914 0.194 0.000 3.276 52 V HA 0.230 4.364 4.120 0.023 0.000 0.319 52 V C 0.840 176.929 176.094 -0.007 0.000 1.427 52 V CA -0.291 62.086 62.300 0.129 0.000 1.102 52 V CB 0.452 32.272 31.823 -0.004 0.000 1.020 52 V HN 0.138 nan 8.190 nan 0.000 0.456 53 S N 3.088 118.919 115.700 0.219 0.000 4.120 53 S HA 0.554 5.037 4.470 0.023 0.000 0.196 53 S C -0.500 174.159 174.600 0.098 0.000 1.447 53 S CA -0.321 57.969 58.200 0.150 0.000 0.939 53 S CB -1.068 62.472 63.200 0.567 0.000 1.496 53 S HN 0.890 nan 8.310 nan 0.000 0.460 54 Y N -2.015 118.198 120.300 -0.146 0.000 2.597 54 Y HA 0.515 5.077 4.550 0.021 0.000 0.340 54 Y C -0.194 175.607 175.900 -0.165 0.000 1.097 54 Y CA -1.593 56.426 58.100 -0.135 0.000 1.037 54 Y CB 0.466 38.879 38.460 -0.080 0.000 1.305 54 Y HN 0.175 nan 8.280 nan 0.000 0.463 55 Q N 2.018 121.790 119.800 -0.048 0.000 2.431 55 Q HA -0.186 4.168 4.340 0.023 0.000 0.344 55 Q C -0.883 174.958 176.000 -0.265 0.000 1.384 55 Q CA 0.675 56.406 55.803 -0.120 0.000 0.984 55 Q CB -1.243 27.464 28.738 -0.052 0.000 1.204 55 Q HN 0.624 nan 8.270 nan 0.000 0.392 56 L N -0.252 120.808 121.223 -0.272 0.000 2.472 56 L HA 0.109 4.462 4.340 0.023 0.000 0.260 56 L C 1.637 178.373 176.870 -0.224 0.000 1.209 56 L CA 0.779 55.411 54.840 -0.346 0.000 0.817 56 L CB 0.355 42.223 42.059 -0.318 0.000 1.106 56 L HN 0.346 nan 8.230 nan 0.000 0.479 57 T N -2.261 112.157 114.554 -0.227 0.000 3.243 57 T HA 0.516 4.880 4.350 0.023 0.000 0.264 57 T C 0.205 174.861 174.700 -0.073 0.000 1.000 57 T CA -0.085 61.935 62.100 -0.133 0.000 0.901 57 T CB 0.040 68.826 68.868 -0.136 0.000 1.083 57 T HN 0.827 nan 8.240 nan 0.000 0.559 58 G N 0.626 109.395 108.800 -0.053 0.000 2.489 58 G HA2 0.486 4.459 3.960 0.023 0.000 0.305 58 G HA3 0.486 4.459 3.960 0.023 0.000 0.305 58 G C -1.526 173.411 174.900 0.061 0.000 1.311 58 G CA -1.313 43.800 45.100 0.023 0.000 0.813 58 G HN 0.283 nan 8.290 nan 0.000 0.480 59 R N -0.092 120.478 120.500 0.117 0.000 2.543 59 R HA 0.361 4.714 4.340 0.023 0.000 0.277 59 R C 1.714 178.150 176.300 0.227 0.000 1.074 59 R CA 0.311 56.500 56.100 0.149 0.000 1.076 59 R CB 1.087 31.485 30.300 0.163 0.000 0.993 59 R HN 0.681 nan 8.270 nan 0.000 0.459 60 G N 1.796 110.725 108.800 0.214 0.000 2.476 60 G HA2 -0.413 3.561 3.960 0.023 0.000 0.218 60 G HA3 -0.413 3.561 3.960 0.023 0.000 0.218 60 G C 1.573 176.764 174.900 0.484 0.000 1.164 60 G CA 1.285 46.591 45.100 0.344 0.000 0.768 60 G HN 0.767 nan 8.290 nan 0.000 0.560 61 E N 1.099 121.512 120.200 0.355 0.000 2.110 61 E HA -0.150 4.213 4.350 0.023 0.000 0.193 61 E C 2.082 178.973 176.600 0.483 0.000 0.988 61 E CA 1.760 58.398 56.400 0.398 0.000 0.804 61 E CB -0.704 29.200 29.700 0.340 0.000 0.745 61 E HN 0.457 nan 8.360 nan 0.000 0.458 62 D N -0.715 119.930 120.400 0.409 0.000 2.117 62 D HA -0.134 4.519 4.640 0.023 0.000 0.198 62 D C 1.745 178.300 176.300 0.426 0.000 0.982 62 D CA 1.036 55.271 54.000 0.391 0.000 0.828 62 D CB -0.646 40.319 40.800 0.275 0.000 0.967 62 D HN 0.742 nan 8.370 nan 0.000 0.464 63 W N 0.434 121.857 121.300 0.206 0.000 2.335 63 W HA -0.244 4.430 4.660 0.023 0.000 0.311 63 W C 1.604 178.192 176.519 0.115 0.000 1.213 63 W CA 0.814 58.220 57.345 0.102 0.000 1.274 63 W CB -0.607 28.841 29.460 -0.020 0.000 1.148 63 W HN 0.046 nan 8.180 nan 0.000 0.498 64 W N -0.492 120.760 121.300 -0.079 0.000 2.388 64 W HA -0.087 4.584 4.660 0.018 0.000 0.294 64 W C 2.248 178.739 176.519 -0.046 0.000 1.212 64 W CA 1.339 58.571 57.345 -0.188 0.000 1.271 64 W CB -1.389 28.000 29.460 -0.118 0.000 1.126 64 W HN -0.107 nan 8.180 nan 0.000 0.535 65 W N 0.288 121.741 121.300 0.254 0.000 2.388 65 W HA -0.151 4.525 4.660 0.026 0.000 0.294 65 W C 2.449 179.018 176.519 0.082 0.000 1.212 65 W CA 1.580 59.014 57.345 0.148 0.000 1.271 65 W CB -0.600 28.927 29.460 0.112 0.000 1.126 65 W HN -0.085 nan 8.180 nan 0.000 0.535 66 E N 0.153 120.547 120.200 0.324 0.000 2.051 66 E HA -0.290 4.074 4.350 0.023 0.000 0.192 66 E C 2.040 178.763 176.600 0.205 0.000 0.991 66 E CA 1.589 58.145 56.400 0.261 0.000 0.799 66 E CB -0.528 29.364 29.700 0.321 0.000 0.748 66 E HN 0.264 nan 8.360 nan 0.000 0.449 67 F N 1.277 121.143 119.950 -0.141 0.000 2.095 67 F HA -0.205 4.333 4.527 0.018 0.000 0.298 67 F C 2.010 177.812 175.800 0.003 0.000 1.104 67 F CA 1.873 59.747 58.000 -0.209 0.000 1.232 67 F CB -0.638 38.001 39.000 -0.601 0.000 0.987 67 F HN 0.083 nan 8.300 nan 0.000 0.475 68 A N 0.850 123.615 122.820 -0.092 0.000 1.902 68 A HA -0.152 4.182 4.320 0.023 0.000 0.217 68 A C 2.368 179.954 177.584 0.004 0.000 1.181 68 A CA 1.627 53.611 52.037 -0.090 0.000 0.623 68 A CB -0.734 18.319 19.000 0.089 0.000 0.818 68 A HN 0.490 nan 8.150 nan 0.000 0.443 69 R N -2.309 118.225 120.500 0.056 0.000 2.081 69 R HA -0.138 4.215 4.340 0.023 0.000 0.235 69 R C 2.147 178.386 176.300 -0.101 0.000 1.131 69 R CA 1.653 57.758 56.100 0.008 0.000 0.960 69 R CB -0.504 29.814 30.300 0.031 0.000 0.856 69 R HN 0.687 nan 8.270 nan 0.000 0.436 70 Y N 0.073 120.170 120.300 -0.339 0.000 2.200 70 Y HA -0.177 4.385 4.550 0.021 0.000 0.290 70 Y C 1.464 176.913 175.900 -0.752 0.000 1.137 70 Y CA 1.541 59.265 58.100 -0.627 0.000 1.163 70 Y CB -0.026 37.749 38.460 -1.142 0.000 0.988 70 Y HN -0.105 nan 8.280 nan 0.000 0.518 71 F N -0.778 118.945 119.950 -0.379 0.000 2.776 71 F HA 0.189 4.734 4.527 0.030 0.000 0.300 71 F C 1.209 176.852 175.800 -0.261 0.000 1.116 71 F CA 0.014 57.795 58.000 -0.366 0.000 1.375 71 F CB -0.324 38.427 39.000 -0.414 0.000 1.109 71 F HN -0.297 nan 8.300 nan 0.000 0.585 72 S N 0.247 115.888 115.700 -0.098 0.000 2.516 72 S HA 0.357 4.841 4.470 0.023 0.000 0.282 72 S C 1.196 175.737 174.600 -0.098 0.000 1.286 72 S CA 0.511 58.674 58.200 -0.063 0.000 1.066 72 S CB 0.156 63.318 63.200 -0.062 0.000 0.884 72 S HN 0.677 nan 8.310 nan 0.000 0.491 73 G N 3.016 111.788 108.800 -0.046 0.000 2.168 73 G HA2 -0.280 3.693 3.960 0.023 0.000 0.257 73 G HA3 -0.280 3.693 3.960 0.023 0.000 0.257 73 G C 0.044 174.889 174.900 -0.092 0.000 0.997 73 G CA 0.411 45.474 45.100 -0.061 0.000 0.708 73 G HN 0.694 nan 8.290 nan 0.000 0.520 74 R N 0.615 121.060 120.500 -0.092 0.000 2.393 74 R HA 0.587 4.941 4.340 0.023 0.000 0.310 74 R C 0.256 176.546 176.300 -0.017 0.000 0.968 74 R CA 0.348 56.383 56.100 -0.107 0.000 0.867 74 R CB 0.679 30.851 30.300 -0.214 0.000 1.124 74 R HN 0.385 nan 8.270 nan 0.000 0.450 75 E N 3.111 123.298 120.200 -0.022 0.000 2.259 75 E HA 0.345 4.708 4.350 0.023 0.000 0.281 75 E C -0.929 175.702 176.600 0.051 0.000 1.037 75 E CA -0.494 55.912 56.400 0.011 0.000 0.854 75 E CB 1.446 nan 29.700 nan 0.000 1.051 75 E HN 0.392 nan 8.360 nan 0.000 0.409 76 V N 3.500 123.463 119.914 0.082 0.000 2.448 76 V HA 0.295 4.428 4.120 0.023 0.000 0.295 76 V C 0.344 176.495 176.094 0.095 0.000 1.025 76 V CA -0.517 61.858 62.300 0.125 0.000 0.859 76 V CB 1.549 33.463 31.823 0.152 0.000 0.988 76 V HN 0.978 nan 8.190 nan 0.000 0.431 77 D N 2.591 123.051 120.400 0.099 0.000 2.648 77 D HA 0.056 4.709 4.640 0.023 0.000 0.261 77 D C 1.099 177.469 176.300 0.116 0.000 1.261 77 D CA 0.749 54.801 54.000 0.088 0.000 1.011 77 D CB 0.505 41.346 40.800 0.069 0.000 1.092 77 D HN 0.508 nan 8.370 nan 0.000 0.417 78 S N -0.088 115.693 115.700 0.135 0.000 2.452 78 S HA 0.278 4.762 4.470 0.023 0.000 0.284 78 S C 1.573 176.319 174.600 0.243 0.000 1.171 78 S CA -0.544 57.767 58.200 0.185 0.000 1.064 78 S CB 0.018 63.325 63.200 0.179 0.000 0.967 78 S HN 0.247 nan 8.310 nan 0.000 0.484 79 I N 4.110 124.840 120.570 0.267 0.000 2.286 79 I HA -0.120 4.063 4.170 0.023 0.000 0.248 79 I C 1.965 178.377 176.117 0.491 0.000 1.115 79 I CA 1.068 62.574 61.300 0.343 0.000 1.392 79 I CB -0.235 37.912 38.000 0.244 0.000 1.065 79 I HN 0.786 nan 8.210 nan 0.000 0.418 80 W N 2.506 123.931 121.300 0.208 0.000 2.358 80 W HA -0.272 4.400 4.660 0.020 0.000 0.303 80 W C 2.649 179.306 176.519 0.230 0.000 1.208 80 W CA 2.682 60.145 57.345 0.197 0.000 1.274 80 W CB -0.600 28.932 29.460 0.121 0.000 1.138 80 W HN -0.007 nan 8.180 nan 0.000 0.515 81 K N 0.250 120.714 120.400 0.107 0.000 2.057 81 K HA 0.122 4.455 4.320 0.023 0.000 0.206 81 K C 2.167 178.833 176.600 0.111 0.000 1.050 81 K CA 2.082 58.336 56.287 -0.055 0.000 0.935 81 K CB -1.510 30.960 32.500 -0.049 0.000 0.715 81 K HN 0.330 nan 8.250 nan 0.000 0.439 82 A N -0.238 122.735 122.820 0.254 0.000 1.908 82 A HA -0.060 4.273 4.320 0.023 0.000 0.218 82 A C 2.330 180.108 177.584 0.323 0.000 1.181 82 A CA 1.708 53.940 52.037 0.325 0.000 0.627 82 A CB -0.632 18.662 19.000 0.490 0.000 0.818 82 A HN 0.630 nan 8.150 nan 0.000 0.445 83 Y N 0.124 120.656 120.300 0.387 0.000 2.293 83 Y HA -0.015 4.547 4.550 0.021 0.000 0.291 83 Y C 2.695 178.730 175.900 0.224 0.000 1.137 83 Y CA 0.834 59.172 58.100 0.397 0.000 1.202 83 Y CB -0.612 38.086 38.460 0.397 0.000 0.990 83 Y HN 0.348 nan 8.280 nan 0.000 0.537 84 G N -0.431 108.525 108.800 0.259 0.000 2.450 84 G HA2 -0.214 3.760 3.960 0.023 0.000 0.220 84 G HA3 -0.214 3.760 3.960 0.023 0.000 0.220 84 G C 1.618 176.560 174.900 0.069 0.000 1.130 84 G CA 1.058 46.219 45.100 0.102 0.000 0.760 84 G HN 0.281 nan 8.290 nan 0.000 0.557 85 E N -0.568 119.686 120.200 0.091 0.000 2.166 85 E HA 0.057 4.421 4.350 0.023 0.000 0.192 85 E C 2.016 178.651 176.600 0.059 0.000 0.967 85 E CA -0.101 56.346 56.400 0.080 0.000 0.840 85 E CB -0.204 29.568 29.700 0.120 0.000 0.795 85 E HN 0.394 nan 8.360 nan 0.000 0.470 86 F N 1.977 121.785 119.950 -0.237 0.000 2.084 86 F HA -0.095 4.446 4.527 0.023 0.000 0.296 86 F C 2.068 177.691 175.800 -0.296 0.000 1.111 86 F CA 1.164 58.793 58.000 -0.618 0.000 1.224 86 F CB -0.651 37.751 39.000 -0.998 0.000 0.991 86 F HN -0.108 nan 8.300 nan 0.000 0.471 87 L N 0.247 121.297 121.223 -0.288 0.000 2.027 87 L HA -0.137 4.216 4.340 0.023 0.000 0.206 87 L C -0.356 176.358 176.870 -0.260 0.000 1.074 87 L CA 1.395 56.010 54.840 -0.375 0.000 0.745 87 L CB -2.123 39.854 42.059 -0.136 0.000 0.898 87 L HN 0.114 nan 8.230 nan 0.000 0.433 88 P HA -0.161 nan 4.420 nan 0.000 0.218 88 P C 0.914 178.160 177.300 -0.091 0.000 1.149 88 P CA 1.399 64.442 63.100 -0.095 0.000 0.817 88 P CB -0.011 31.661 31.700 -0.046 0.000 0.785 89 K N -0.411 119.936 120.400 -0.088 0.000 2.404 89 K HA 0.124 4.458 4.320 0.023 0.000 0.194 89 K C 0.863 177.426 176.600 -0.063 0.000 1.023 89 K CA 0.021 56.280 56.287 -0.048 0.000 1.094 89 K CB -0.005 32.501 32.500 0.010 0.000 0.841 89 K HN 0.206 nan 8.250 nan 0.000 0.523 90 S N 0.611 116.214 115.700 -0.162 0.000 2.614 90 S HA 0.105 4.589 4.470 0.023 0.000 0.265 90 S C 1.012 175.570 174.600 -0.071 0.000 1.303 90 S CA -0.549 57.562 58.200 -0.148 0.000 1.000 90 S CB 1.940 64.931 63.200 -0.348 0.000 0.935 90 S HN 0.175 nan 8.310 nan 0.000 0.551 91 K N 0.808 121.209 120.400 0.001 0.000 2.067 91 K HA 0.079 4.413 4.320 0.023 0.000 0.203 91 K C 1.110 177.699 176.600 -0.019 0.000 1.048 91 K CA 0.795 57.087 56.287 0.008 0.000 0.954 91 K CB -0.164 32.370 32.500 0.058 0.000 0.737 91 K HN 0.669 nan 8.250 nan 0.000 0.444 92 N N 0.554 119.268 118.700 0.023 0.000 2.299 92 N HA -0.040 4.714 4.740 0.023 0.000 0.187 92 N C -0.267 175.055 175.510 -0.315 0.000 1.099 92 N CA 0.361 53.407 53.050 -0.007 0.000 0.867 92 N CB 0.567 39.198 38.487 0.241 0.000 0.974 92 N HN 0.098 nan 8.380 nan 0.000 0.477 93 N N 0.609 119.036 118.700 -0.455 0.000 2.697 93 N HA 0.106 4.860 4.740 0.023 0.000 0.253 93 N C -0.340 174.880 175.510 -0.482 0.000 1.604 93 N CA -0.121 52.494 53.050 -0.725 0.000 0.772 93 N CB 0.288 37.849 38.487 -1.543 0.000 1.267 93 N HN 0.128 nan 8.380 nan 0.000 0.510 94 R N -0.265 120.042 120.500 -0.322 0.000 2.577 94 R HA 0.430 4.783 4.340 0.023 0.000 0.344 94 R C -0.157 176.029 176.300 -0.189 0.000 1.037 94 R CA -0.440 55.520 56.100 -0.233 0.000 1.102 94 R CB 0.500 30.698 30.300 -0.170 0.000 1.313 94 R HN -0.057 nan 8.270 nan 0.000 0.561 95 R N 0.992 121.358 120.500 -0.222 0.000 2.540 95 R HA 0.398 4.751 4.340 0.023 0.000 0.287 95 R C 0.008 176.190 176.300 -0.197 0.000 0.980 95 R CA -0.823 55.170 56.100 -0.178 0.000 0.966 95 R CB 1.099 31.300 30.300 -0.163 0.000 1.106 95 R HN 0.106 nan 8.270 nan 0.000 0.480 96 L N 2.404 123.551 121.223 -0.126 0.000 3.717 96 L HA -0.285 4.069 4.340 0.023 0.000 0.414 96 L C 0.933 177.747 176.870 -0.094 0.000 1.228 96 L CA 0.014 54.796 54.840 -0.096 0.000 0.918 96 L CB -1.559 40.438 42.059 -0.104 0.000 1.865 96 L HN 0.824 nan 8.230 nan 0.000 0.922 97 I N 0.008 120.529 120.570 -0.082 0.000 2.286 97 I HA -0.271 3.912 4.170 0.023 0.000 0.248 97 I C 2.429 178.555 176.117 0.016 0.000 1.115 97 I CA 2.021 63.291 61.300 -0.049 0.000 1.392 97 I CB -0.020 37.954 38.000 -0.044 0.000 1.065 97 I HN 0.533 nan 8.210 nan 0.000 0.418 98 E N 1.381 121.595 120.200 0.024 0.000 2.031 98 E HA -0.256 4.108 4.350 0.023 0.000 0.193 98 E C 2.291 178.931 176.600 0.066 0.000 0.994 98 E CA 1.466 57.901 56.400 0.058 0.000 0.800 98 E CB -0.063 29.663 29.700 0.045 0.000 0.752 98 E HN 0.460 nan 8.360 nan 0.000 0.447 99 A N 1.035 123.885 122.820 0.051 0.000 1.902 99 A HA -0.203 4.130 4.320 0.023 0.000 0.217 99 A C 2.052 179.688 177.584 0.087 0.000 1.181 99 A CA 1.797 53.877 52.037 0.070 0.000 0.623 99 A CB -0.367 18.689 19.000 0.094 0.000 0.818 99 A HN 0.178 nan 8.150 nan 0.000 0.443 100 K N -0.416 120.022 120.400 0.064 0.000 2.103 100 K HA 0.080 4.414 4.320 0.023 0.000 0.204 100 K C 1.824 178.470 176.600 0.077 0.000 1.052 100 K CA 1.047 57.368 56.287 0.058 0.000 0.945 100 K CB -0.295 32.170 32.500 -0.060 0.000 0.722 100 K HN 0.432 nan 8.250 nan 0.000 0.443 101 L N 1.229 122.526 121.223 0.124 0.000 2.083 101 L HA -0.195 4.159 4.340 0.023 0.000 0.209 101 L C 1.966 178.928 176.870 0.154 0.000 1.083 101 L CA 0.889 55.872 54.840 0.238 0.000 0.752 101 L CB -0.484 41.772 42.059 0.328 0.000 0.899 101 L HN 0.263 nan 8.230 nan 0.000 0.433 102 N N 0.386 119.135 118.700 0.081 0.000 2.149 102 N HA -0.173 4.580 4.740 0.023 0.000 0.188 102 N C 1.928 177.387 175.510 -0.085 0.000 1.019 102 N CA 1.245 54.278 53.050 -0.029 0.000 0.857 102 N CB -0.135 38.354 38.487 0.002 0.000 0.997 102 N HN 0.333 nan 8.380 nan 0.000 0.426 103 R N 0.303 120.786 120.500 -0.028 0.000 2.073 103 R HA 0.118 4.471 4.340 0.023 0.000 0.229 103 R C 2.272 178.525 176.300 -0.078 0.000 1.120 103 R CA 0.684 56.759 56.100 -0.041 0.000 0.967 103 R CB -0.151 30.162 30.300 0.022 0.000 0.862 103 R HN 0.227 nan 8.270 nan 0.000 0.436 104 I N 0.371 120.897 120.570 -0.073 0.000 2.315 104 I HA -0.261 3.922 4.170 0.023 0.000 0.248 104 I C 2.738 178.758 176.117 -0.162 0.000 1.117 104 I CA 1.012 62.260 61.300 -0.088 0.000 1.404 104 I CB -0.292 37.678 38.000 -0.049 0.000 1.071 104 I HN 0.186 nan 8.210 nan 0.000 0.419 105 R N 1.611 121.875 120.500 -0.394 0.000 2.083 105 R HA -0.211 4.143 4.340 0.023 0.000 0.237 105 R C 2.273 178.345 176.300 -0.380 0.000 1.137 105 R CA 1.689 57.342 56.100 -0.744 0.000 0.951 105 R CB -0.074 29.519 30.300 -1.177 0.000 0.851 105 R HN 0.293 nan 8.270 nan 0.000 0.434 106 K N -0.256 119.992 120.400 -0.253 0.000 2.032 106 K HA -0.139 4.195 4.320 0.023 0.000 0.209 106 K C 1.997 178.547 176.600 -0.083 0.000 1.048 106 K CA 1.626 57.821 56.287 -0.152 0.000 0.927 106 K CB -0.313 32.114 32.500 -0.121 0.000 0.712 106 K HN 0.100 nan 8.250 nan 0.000 0.441 107 V N 1.534 121.414 119.914 -0.058 0.000 2.719 107 V HA -0.178 3.955 4.120 0.023 0.000 0.252 107 V C 2.479 178.623 176.094 0.083 0.000 1.065 107 V CA 2.305 64.623 62.300 0.030 0.000 1.086 107 V CB -0.058 31.777 31.823 0.021 0.000 0.700 107 V HN 0.467 nan 8.190 nan 0.000 0.467 108 E N 0.063 120.273 120.200 0.017 0.000 2.085 108 E HA -0.219 4.144 4.350 0.023 0.000 0.194 108 E C 2.152 178.782 176.600 0.051 0.000 0.994 108 E CA 1.769 58.195 56.400 0.044 0.000 0.801 108 E CB -1.599 28.126 29.700 0.042 0.000 0.743 108 E HN 0.728 nan 8.360 nan 0.000 0.453 109 G N -0.414 108.408 108.800 0.036 0.000 2.459 109 G HA2 -0.165 3.809 3.960 0.023 0.000 0.217 109 G HA3 -0.165 3.809 3.960 0.023 0.000 0.217 109 G C 1.590 176.543 174.900 0.088 0.000 1.183 109 G CA 1.228 46.358 45.100 0.050 0.000 0.776 109 G HN 0.540 nan 8.290 nan 0.000 0.552 110 F N 1.456 121.394 119.950 -0.020 0.000 2.091 110 F HA -0.060 4.503 4.527 0.060 0.000 0.299 110 F C 2.441 178.252 175.800 0.018 0.000 1.103 110 F CA 1.465 59.460 58.000 -0.008 0.000 1.228 110 F CB -0.403 38.575 39.000 -0.038 0.000 0.984 110 F HN 0.064 nan 8.300 nan 0.000 0.477 111 L N -0.501 120.648 121.223 -0.124 0.000 2.093 111 L HA -0.203 4.150 4.340 0.023 0.000 0.208 111 L C 2.479 179.269 176.870 -0.133 0.000 1.085 111 L CA 1.298 56.017 54.840 -0.202 0.000 0.755 111 L CB -0.960 41.088 42.059 -0.019 0.000 0.904 111 L HN 0.090 nan 8.230 nan 0.000 0.435 112 S N -0.563 115.104 115.700 -0.054 0.000 2.419 112 S HA -0.186 4.297 4.470 0.023 0.000 0.235 112 S C 2.043 176.617 174.600 -0.042 0.000 1.019 112 S CA 1.833 60.021 58.200 -0.019 0.000 0.982 112 S CB -0.457 62.753 63.200 0.017 0.000 0.789 112 S HN 0.670 nan 8.310 nan 0.000 0.490 113 T N 0.027 114.528 114.554 -0.090 0.000 3.055 113 T HA 0.172 4.535 4.350 0.023 0.000 0.265 113 T C 0.501 175.139 174.700 -0.103 0.000 1.111 113 T CA 0.243 62.293 62.100 -0.083 0.000 1.118 113 T CB -0.468 68.355 68.868 -0.076 0.000 0.909 113 T HN 0.197 nan 8.240 nan 0.000 0.501 114 L N 2.988 124.122 121.223 -0.149 0.000 2.312 114 L HA 0.460 4.814 4.340 0.023 0.000 0.281 114 L C 0.886 177.746 176.870 -0.016 0.000 1.070 114 L CA -0.999 53.782 54.840 -0.098 0.000 0.805 114 L CB 1.379 43.358 42.059 -0.134 0.000 1.174 114 L HN 0.251 nan 8.230 nan 0.000 0.434 115 T N -1.029 113.532 114.554 0.013 0.000 2.849 115 T HA 0.232 4.595 4.350 0.023 0.000 0.276 115 T C 0.833 175.593 174.700 0.099 0.000 0.971 115 T CA -0.783 61.344 62.100 0.045 0.000 0.949 115 T CB 1.289 70.176 68.868 0.032 0.000 1.093 115 T HN 0.426 nan 8.240 nan 0.000 0.545 116 L N 0.357 121.658 121.223 0.129 0.000 2.131 116 L HA 0.061 4.414 4.340 0.023 0.000 0.210 116 L C 2.753 179.754 176.870 0.218 0.000 1.092 116 L CA 1.752 56.724 54.840 0.221 0.000 0.759 116 L CB -0.897 41.294 42.059 0.221 0.000 0.903 116 L HN 0.684 nan 8.230 nan 0.000 0.435 117 K N -0.826 119.637 120.400 0.105 0.000 2.103 117 K HA -0.095 4.238 4.320 0.023 0.000 0.204 117 K C 1.817 178.414 176.600 -0.005 0.000 1.052 117 K CA 1.350 57.655 56.287 0.029 0.000 0.945 117 K CB -0.598 31.906 32.500 0.006 0.000 0.722 117 K HN 0.586 nan 8.250 nan 0.000 0.443 118 D N 0.629 121.032 120.400 0.005 0.000 2.123 118 D HA -0.118 4.535 4.640 0.023 0.000 0.196 118 D C 1.947 178.265 176.300 0.030 0.000 0.992 118 D CA 1.521 55.485 54.000 -0.059 0.000 0.833 118 D CB -0.065 40.704 40.800 -0.051 0.000 0.954 118 D HN 0.306 nan 8.370 nan 0.000 0.455 119 L N 0.676 122.044 121.223 0.242 0.000 2.056 119 L HA -0.106 4.247 4.340 0.023 0.000 0.207 119 L C 2.520 179.681 176.870 0.485 0.000 1.078 119 L CA 0.861 56.020 54.840 0.531 0.000 0.749 119 L CB -0.355 42.074 42.059 0.617 0.000 0.901 119 L HN -0.031 nan 8.230 nan 0.000 0.433 120 E N 0.346 120.573 120.200 0.043 0.000 2.153 120 E HA -0.191 4.172 4.350 0.023 0.000 0.194 120 E C 2.166 178.680 176.600 -0.144 0.000 0.988 120 E CA 1.076 57.112 56.400 -0.606 0.000 0.811 120 E CB -0.090 29.041 29.700 -0.947 0.000 0.746 120 E HN 0.487 nan 8.360 nan 0.000 0.466 121 G N -0.245 108.514 108.800 -0.068 0.000 2.421 121 G HA2 -0.261 3.713 3.960 0.023 0.000 0.216 121 G HA3 -0.261 3.713 3.960 0.023 0.000 0.216 121 G C 1.072 175.984 174.900 0.020 0.000 1.171 121 G CA 0.801 45.852 45.100 -0.082 0.000 0.775 121 G HN 0.262 nan 8.290 nan 0.000 0.543 122 Y N -0.754 119.658 120.300 0.188 0.000 2.242 122 Y HA -0.048 4.522 4.550 0.033 0.000 0.291 122 Y C 2.465 178.630 175.900 0.443 0.000 1.137 122 Y CA 0.425 58.659 58.100 0.223 0.000 1.181 122 Y CB -0.677 37.826 38.460 0.071 0.000 0.989 122 Y HN 0.291 nan 8.280 nan 0.000 0.527 123 Y N 1.082 121.739 120.300 0.594 0.000 2.224 123 Y HA -0.188 4.370 4.550 0.014 0.000 0.289 123 Y C 1.974 177.980 175.900 0.176 0.000 1.146 123 Y CA 1.435 59.788 58.100 0.423 0.000 1.182 123 Y CB -0.399 38.202 38.460 0.234 0.000 0.983 123 Y HN 0.013 nan 8.280 nan 0.000 0.524 124 K N -0.165 120.276 120.400 0.068 0.000 2.365 124 K HA -0.031 4.303 4.320 0.023 0.000 0.199 124 K C -0.088 176.498 176.600 -0.024 0.000 1.045 124 K CA 0.963 57.194 56.287 -0.092 0.000 0.962 124 K CB -0.010 32.441 32.500 -0.082 0.000 0.759 124 K HN 0.304 nan 8.250 nan 0.000 0.469 125 N N 0.302 119.055 118.700 0.090 0.000 2.687 125 N HA 0.127 4.880 4.740 0.023 0.000 0.275 125 N C 0.020 175.660 175.510 0.216 0.000 1.789 125 N CA -0.007 53.112 53.050 0.115 0.000 0.806 125 N CB 0.885 39.427 38.487 0.092 0.000 1.256 125 N HN 0.022 nan 8.380 nan 0.000 0.500 126 M N 0.162 119.890 119.600 0.214 0.000 2.279 126 M HA -0.100 4.393 4.480 0.023 0.000 0.264 126 M C 1.712 178.151 176.300 0.232 0.000 1.062 126 M CA 1.624 57.081 55.300 0.261 0.000 1.099 126 M CB -0.049 32.722 32.600 0.285 0.000 1.394 126 M HN 0.152 nan 8.290 nan 0.000 0.426 127 K N -0.329 120.213 120.400 0.236 0.000 2.209 127 K HA -0.093 4.240 4.320 0.023 0.000 0.204 127 K C 1.880 178.675 176.600 0.326 0.000 1.048 127 K CA 0.947 57.454 56.287 0.367 0.000 0.940 127 K CB -0.056 32.645 32.500 0.334 0.000 0.729 127 K HN 0.320 nan 8.250 nan 0.000 0.451 128 M N 0.457 120.211 119.600 0.256 0.000 2.099 128 M HA -0.119 4.375 4.480 0.023 0.000 0.262 128 M C 2.303 178.724 176.300 0.203 0.000 1.067 128 M CA 1.204 56.659 55.300 0.258 0.000 1.124 128 M CB -0.895 31.907 32.600 0.338 0.000 1.353 128 M HN 0.150 nan 8.290 nan 0.000 0.410 129 L N -0.189 121.089 121.223 0.091 0.000 2.017 129 L HA -0.179 4.175 4.340 0.023 0.000 0.208 129 L C 2.270 179.016 176.870 -0.207 0.000 1.073 129 L CA 1.877 56.445 54.840 -0.454 0.000 0.745 129 L CB -1.022 40.669 42.059 -0.614 0.000 0.894 129 L HN 0.433 nan 8.230 nan 0.000 0.432 130 W N 1.069 122.249 121.300 -0.199 0.000 2.317 130 W HA -0.289 4.381 4.660 0.017 0.000 0.318 130 W C 2.505 178.929 176.519 -0.158 0.000 1.227 130 W CA 2.472 59.725 57.345 -0.153 0.000 1.269 130 W CB -0.493 28.922 29.460 -0.074 0.000 1.155 130 W HN 0.089 nan 8.180 nan 0.000 0.484 131 K N -0.395 119.890 120.400 -0.191 0.000 2.097 131 K HA -0.072 4.262 4.320 0.023 0.000 0.206 131 K C 2.299 178.719 176.600 -0.300 0.000 1.049 131 K CA 1.551 57.616 56.287 -0.369 0.000 0.933 131 K CB -0.576 31.778 32.500 -0.244 0.000 0.717 131 K HN 0.163 nan 8.250 nan 0.000 0.442 132 A N 0.852 123.508 122.820 -0.273 0.000 1.968 132 A HA -0.060 4.273 4.320 0.023 0.000 0.217 132 A C 2.007 179.226 177.584 -0.609 0.000 1.169 132 A CA 1.002 52.794 52.037 -0.408 0.000 0.638 132 A CB -0.423 18.340 19.000 -0.396 0.000 0.812 132 A HN 0.139 nan 8.150 nan 0.000 0.446 133 L N -0.683 120.231 121.223 -0.516 0.000 2.109 133 L HA -0.117 4.237 4.340 0.023 0.000 0.207 133 L C 2.373 179.064 176.870 -0.300 0.000 1.086 133 L CA 0.968 55.557 54.840 -0.418 0.000 0.760 133 L CB -0.496 41.406 42.059 -0.261 0.000 0.910 133 L HN 0.343 nan 8.230 nan 0.000 0.437 134 I N -0.015 120.380 120.570 -0.291 0.000 2.226 134 I HA -0.320 3.864 4.170 0.023 0.000 0.245 134 I C 2.675 178.649 176.117 -0.237 0.000 1.100 134 I CA 1.325 62.468 61.300 -0.262 0.000 1.374 134 I CB -0.251 37.532 38.000 -0.361 0.000 1.057 134 I HN 0.224 nan 8.210 nan 0.000 0.413 135 K N 0.999 121.242 120.400 -0.263 0.000 1.978 135 K HA -0.235 4.099 4.320 0.023 0.000 0.214 135 K C 2.363 178.841 176.600 -0.203 0.000 1.049 135 K CA 2.578 58.736 56.287 -0.216 0.000 0.939 135 K CB -0.240 32.135 32.500 -0.209 0.000 0.721 135 K HN 0.300 nan 8.250 nan 0.000 0.441 136 I N -0.913 119.496 120.570 -0.268 0.000 2.361 136 I HA -0.107 4.077 4.170 0.023 0.000 0.251 136 I C 1.909 177.926 176.117 -0.165 0.000 1.133 136 I CA 1.105 62.276 61.300 -0.216 0.000 1.413 136 I CB -0.794 37.044 38.000 -0.271 0.000 1.073 136 I HN 0.262 nan 8.210 nan 0.000 0.424 137 M N 1.110 120.605 119.600 -0.175 0.000 2.514 137 M HA 0.384 4.877 4.480 0.023 0.000 0.258 137 M C 1.908 178.140 176.300 -0.114 0.000 1.119 137 M CA 0.736 55.957 55.300 -0.131 0.000 1.111 137 M CB -1.538 30.987 32.600 -0.125 0.000 1.390 137 M HN 0.781 nan 8.290 nan 0.000 0.475 138 G N 2.579 111.305 108.800 -0.123 0.000 2.333 138 G HA2 -0.200 3.774 3.960 0.023 0.000 0.296 138 G HA3 -0.200 3.774 3.960 0.023 0.000 0.296 138 G C 0.065 174.908 174.900 -0.095 0.000 1.059 138 G CA 0.474 45.511 45.100 -0.105 0.000 1.050 138 G HN 0.595 nan 8.290 nan 0.000 0.508 139 S N -2.102 113.536 115.700 -0.103 0.000 2.715 139 S HA 0.964 5.447 4.470 0.023 0.000 0.307 139 S C 0.423 174.975 174.600 -0.080 0.000 1.119 139 S CA 0.154 58.304 58.200 -0.084 0.000 0.937 139 S CB 1.649 64.801 63.200 -0.079 0.000 1.150 139 S HN 1.756 nan 8.310 nan 0.000 0.521 140 R N 0.422 120.891 120.500 -0.051 0.000 2.641 140 R HA 0.376 4.730 4.340 0.023 0.000 0.269 140 R C 0.912 177.208 176.300 -0.008 0.000 1.074 140 R CA 0.214 56.294 56.100 -0.032 0.000 1.133 140 R CB -1.247 29.049 30.300 -0.007 0.000 1.029 140 R HN 0.934 nan 8.270 nan 0.000 0.488 141 E N 0.483 120.677 120.200 -0.009 0.000 2.171 141 E HA -0.188 4.175 4.350 0.023 0.000 0.197 141 E C 0.256 177.047 176.600 0.319 0.000 0.997 141 E CA 1.911 58.356 56.400 0.075 0.000 0.810 141 E CB 0.289 30.029 29.700 0.067 0.000 0.738 141 E HN 0.855 nan 8.360 nan 0.000 0.467 142 D N -0.448 120.063 120.400 0.184 0.000 2.462 142 D HA -0.018 4.635 4.640 0.023 0.000 0.221 142 D C 0.167 176.529 176.300 0.104 0.000 1.173 142 D CA -0.146 53.951 54.000 0.162 0.000 0.831 142 D CB -0.061 40.813 40.800 0.123 0.000 1.001 142 D HN -0.173 nan 8.370 nan 0.000 0.499 143 S N 1.055 116.808 115.700 0.088 0.000 2.575 143 S HA -0.044 4.439 4.470 0.023 0.000 0.295 143 S C 1.474 176.105 174.600 0.052 0.000 1.267 143 S CA -0.074 58.151 58.200 0.041 0.000 1.074 143 S CB 0.803 64.011 63.200 0.014 0.000 0.829 143 S HN 0.388 nan 8.310 nan 0.000 0.497 144 K N 3.622 124.039 120.400 0.029 0.000 2.057 144 K HA -0.091 4.242 4.320 0.023 0.000 0.207 144 K C 1.806 178.452 176.600 0.077 0.000 1.049 144 K CA 1.985 58.298 56.287 0.043 0.000 0.931 144 K CB -0.942 31.570 32.500 0.020 0.000 0.714 144 K HN 0.558 nan 8.250 nan 0.000 0.440 145 T N 1.342 115.922 114.554 0.045 0.000 2.821 145 T HA 0.018 4.381 4.350 0.023 0.000 0.267 145 T C 1.790 176.564 174.700 0.123 0.000 1.046 145 T CA 0.948 63.111 62.100 0.106 0.000 1.139 145 T CB -0.092 68.778 68.868 0.004 0.000 0.871 145 T HN 0.105 nan 8.240 nan 0.000 0.454 146 I N 1.950 122.562 120.570 0.071 0.000 2.179 146 I HA -0.121 4.063 4.170 0.023 0.000 0.242 146 I C 2.781 178.951 176.117 0.087 0.000 1.088 146 I CA 1.338 62.684 61.300 0.076 0.000 1.357 146 I CB -1.448 36.610 38.000 0.097 0.000 1.051 146 I HN 0.208 nan 8.210 nan 0.000 0.409 147 V N -1.568 118.395 119.914 0.081 0.000 2.453 147 V HA -0.215 3.919 4.120 0.023 0.000 0.247 147 V C 2.469 178.533 176.094 -0.051 0.000 1.048 147 V CA 1.138 63.421 62.300 -0.028 0.000 1.049 147 V CB -1.423 30.358 31.823 -0.071 0.000 0.672 147 V HN 0.230 nan 8.190 nan 0.000 0.457 148 F N 2.664 122.550 119.950 -0.107 0.000 2.171 148 F HA -0.101 4.442 4.527 0.027 0.000 0.300 148 F C 2.273 178.007 175.800 -0.109 0.000 1.090 148 F CA 2.224 60.147 58.000 -0.130 0.000 1.293 148 F CB -0.774 38.190 39.000 -0.060 0.000 1.013 148 F HN 0.169 nan 8.300 nan 0.000 0.486 149 T N 0.003 114.477 114.554 -0.134 0.000 2.777 149 T HA -0.133 4.231 4.350 0.023 0.000 0.266 149 T C 2.219 176.832 174.700 -0.144 0.000 1.040 149 T CA 1.524 63.526 62.100 -0.163 0.000 1.141 149 T CB -0.621 68.230 68.868 -0.027 0.000 0.868 149 T HN 0.129 nan 8.240 nan 0.000 0.444 150 V N 1.634 121.482 119.914 -0.110 0.000 2.295 150 V HA -0.195 3.938 4.120 0.023 0.000 0.246 150 V C 2.520 178.580 176.094 -0.056 0.000 1.049 150 V CA 1.664 63.940 62.300 -0.039 0.000 1.024 150 V CB -0.580 31.191 31.823 -0.087 0.000 0.648 150 V HN 0.427 nan 8.190 nan 0.000 0.447 151 K N -0.586 119.602 120.400 -0.354 0.000 2.020 151 K HA -0.229 4.105 4.320 0.023 0.000 0.212 151 K C 2.245 178.542 176.600 -0.505 0.000 1.050 151 K CA 1.853 57.795 56.287 -0.575 0.000 0.929 151 K CB -0.163 31.916 32.500 -0.701 0.000 0.714 151 K HN 0.237 nan 8.250 nan 0.000 0.443 152 M N -0.072 119.122 119.600 -0.677 0.000 2.175 152 M HA -0.111 4.382 4.480 0.023 0.000 0.264 152 M C 2.093 178.232 176.300 -0.269 0.000 1.063 152 M CA 1.165 56.060 55.300 -0.674 0.000 1.119 152 M CB -1.054 31.038 32.600 -0.846 0.000 1.377 152 M HN 0.173 nan 8.290 nan 0.000 0.415 153 F N 1.232 121.039 119.950 -0.238 0.000 2.126 153 F HA -0.122 4.407 4.527 0.002 0.000 0.299 153 F C 2.130 177.907 175.800 -0.038 0.000 1.096 153 F CA 1.858 59.790 58.000 -0.113 0.000 1.255 153 F CB -0.751 38.223 39.000 -0.043 0.000 0.997 153 F HN 0.177 nan 8.300 nan 0.000 0.479 154 G N -0.920 107.904 108.800 0.041 0.000 2.408 154 G HA2 -0.277 3.696 3.960 0.023 0.000 0.217 154 G HA3 -0.277 3.696 3.960 0.023 0.000 0.217 154 G C 1.443 176.377 174.900 0.056 0.000 1.150 154 G CA 0.871 46.005 45.100 0.057 0.000 0.776 154 G HN 0.391 nan 8.290 nan 0.000 0.542 155 Y N 1.375 121.673 120.300 -0.004 0.000 2.128 155 Y HA -0.030 4.532 4.550 0.020 0.000 0.284 155 Y C 3.163 178.959 175.900 -0.173 0.000 1.154 155 Y CA 0.302 58.442 58.100 0.067 0.000 1.149 155 Y CB -1.123 37.376 38.460 0.066 0.000 0.976 155 Y HN 0.268 nan 8.280 nan 0.000 0.505 156 A N -0.824 121.909 122.820 -0.145 0.000 1.902 156 A HA -0.175 4.159 4.320 0.023 0.000 0.217 156 A C 2.541 179.907 177.584 -0.364 0.000 1.181 156 A CA 2.094 53.978 52.037 -0.256 0.000 0.623 156 A CB -0.945 17.704 19.000 -0.585 0.000 0.818 156 A HN 0.403 nan 8.150 nan 0.000 0.443 157 S N -0.547 114.735 115.700 -0.696 0.000 2.371 157 S HA -0.144 4.340 4.470 0.023 0.000 0.224 157 S C 2.095 176.234 174.600 -0.768 0.000 1.029 157 S CA 1.294 58.922 58.200 -0.953 0.000 0.978 157 S CB -0.349 61.969 63.200 -1.469 0.000 0.833 157 S HN 0.823 nan 8.310 nan 0.000 0.466 158 R N 1.325 121.476 120.500 -0.582 0.000 2.115 158 R HA 0.023 4.377 4.340 0.023 0.000 0.230 158 R C 1.957 178.191 176.300 -0.110 0.000 1.111 158 R CA 1.354 57.387 56.100 -0.112 0.000 0.976 158 R CB -0.620 29.808 30.300 0.213 0.000 0.870 158 R HN 0.340 nan 8.270 nan 0.000 0.445 159 I N 1.501 121.916 120.570 -0.259 0.000 2.163 159 I HA -0.170 4.014 4.170 0.023 0.000 0.240 159 I C 2.747 178.360 176.117 -0.841 0.000 1.081 159 I CA 1.408 62.403 61.300 -0.508 0.000 1.353 159 I CB -0.399 37.218 38.000 -0.639 0.000 1.054 159 I HN 0.354 nan 8.210 nan 0.000 0.407 160 A N 0.369 122.691 122.820 -0.831 0.000 1.929 160 A HA -0.098 4.235 4.320 0.023 0.000 0.216 160 A C 1.682 178.967 177.584 -0.498 0.000 1.176 160 A CA 1.383 52.931 52.037 -0.815 0.000 0.628 160 A CB -0.580 18.009 19.000 -0.686 0.000 0.816 160 A HN 0.398 nan 8.150 nan 0.000 0.444 161 F N 0.276 120.143 119.950 -0.138 0.000 2.664 161 F HA 0.243 4.771 4.527 0.001 0.000 0.303 161 F C 1.055 176.870 175.800 0.025 0.000 1.092 161 F CA -0.185 57.810 58.000 -0.009 0.000 1.305 161 F CB -0.547 38.489 39.000 0.060 0.000 1.054 161 F HN 0.059 nan 8.300 nan 0.000 0.565 162 S N 1.625 117.382 115.700 0.095 0.000 3.550 162 S HA -0.240 4.243 4.470 0.023 0.000 0.372 162 S C 0.087 174.777 174.600 0.151 0.000 0.966 162 S CA 0.809 59.060 58.200 0.084 0.000 1.229 162 S CB -1.629 61.614 63.200 0.072 0.000 0.917 162 S HN 0.769 nan 8.310 nan 0.000 0.496 163 R N -1.239 119.394 120.500 0.221 0.000 2.739 163 R HA 0.618 4.972 4.340 0.023 0.000 0.266 163 R C -1.438 175.076 176.300 0.358 0.000 1.044 163 R CA -1.116 55.130 56.100 0.243 0.000 0.885 163 R CB 0.474 30.890 30.300 0.192 0.000 1.260 163 R HN 0.090 nan 8.270 nan 0.000 0.477 164 F N 2.923 122.948 119.950 0.126 0.000 2.404 164 F HA 0.608 5.151 4.527 0.026 0.000 0.354 164 F C -0.884 174.910 175.800 -0.012 0.000 1.122 164 F CA -0.969 57.097 58.000 0.110 0.000 1.080 164 F CB 0.948 39.965 39.000 0.028 0.000 1.131 164 F HN 0.410 nan 8.300 nan 0.000 0.471 165 I N 8.512 128.610 120.570 -0.787 0.000 2.436 165 I HA 0.340 4.524 4.170 0.023 0.000 0.289 165 I C -2.156 173.268 176.117 -1.156 0.000 1.010 165 I CA -2.255 58.482 61.300 -0.939 0.000 1.098 165 I CB 1.978 39.331 38.000 -1.078 0.000 1.266 165 I HN 0.448 nan 8.210 nan 0.000 0.434 166 P HA 0.047 nan 4.420 nan 0.000 0.271 166 P C -1.056 176.117 177.300 -0.211 0.000 1.218 166 P CA -0.005 62.852 63.100 -0.405 0.000 0.780 166 P CB 0.312 31.985 31.700 -0.046 0.000 0.901 167 Y N 1.552 121.894 120.300 0.070 0.000 2.578 167 Y HA 0.143 4.705 4.550 0.020 0.000 0.339 167 Y C -1.387 174.487 175.900 -0.043 0.000 1.231 167 Y CA -1.590 56.452 58.100 -0.097 0.000 1.461 167 Y CB -1.316 36.956 38.460 -0.312 0.000 1.323 167 Y HN 0.314 nan 8.280 nan 0.000 0.590 168 P HA -0.012 nan 4.420 nan 0.000 0.271 168 P C 0.519 177.818 177.300 -0.003 0.000 1.216 168 P CA -0.243 62.873 63.100 0.027 0.000 0.776 168 P CB 0.655 32.349 31.700 -0.010 0.000 0.881 169 M N 3.108 122.720 119.600 0.020 0.000 2.195 169 M HA -0.207 4.287 4.480 0.023 0.000 0.260 169 M C 1.201 177.475 176.300 -0.042 0.000 1.066 169 M CA 2.045 57.352 55.300 0.013 0.000 1.089 169 M CB -0.898 31.721 32.600 0.031 0.000 1.377 169 M HN 0.262 nan 8.290 nan 0.000 0.411 170 E N 0.039 120.199 120.200 -0.068 0.000 2.268 170 E HA 0.083 4.446 4.350 0.023 0.000 0.195 170 E C 0.115 176.496 176.600 -0.366 0.000 0.995 170 E CA 0.527 56.868 56.400 -0.099 0.000 0.836 170 E CB -0.379 29.343 29.700 0.037 0.000 0.763 170 E HN 0.521 nan 8.360 nan 0.000 0.491 171 I N 3.360 123.604 120.570 -0.542 0.000 2.452 171 I HA 0.108 4.291 4.170 0.023 0.000 0.287 171 I C -2.016 173.854 176.117 -0.413 0.000 1.079 171 I CA -2.113 58.676 61.300 -0.851 0.000 1.387 171 I CB 0.523 37.995 38.000 -0.880 0.000 1.404 171 I HN -0.113 nan 8.210 nan 0.000 0.522 172 P HA 0.125 nan 4.420 nan 0.000 0.274 172 P C -0.074 177.170 177.300 -0.093 0.000 1.246 172 P CA -0.360 62.684 63.100 -0.095 0.000 0.795 172 P CB 1.134 32.842 31.700 0.014 0.000 1.006 173 I N 1.843 122.401 120.570 -0.019 0.000 2.813 173 I HA 0.062 4.246 4.170 0.023 0.000 0.287 173 I C -1.996 174.126 176.117 0.007 0.000 1.196 173 I CA -2.131 59.150 61.300 -0.031 0.000 1.421 173 I CB 0.696 38.674 38.000 -0.036 0.000 1.365 173 I HN 0.195 nan 8.210 nan 0.000 0.591 174 P HA 0.091 nan 4.420 nan 0.000 0.275 174 P C -1.187 176.165 177.300 0.086 0.000 1.276 174 P CA -0.018 63.120 63.100 0.063 0.000 0.782 174 P CB 0.334 32.089 31.700 0.091 0.000 0.851 175 E N 3.842 124.088 120.200 0.078 0.000 2.026 175 E HA 0.065 4.429 4.350 0.023 0.000 0.253 175 E C -0.272 176.374 176.600 0.077 0.000 1.056 175 E CA -0.556 55.896 56.400 0.087 0.000 0.927 175 E CB 0.083 29.835 29.700 0.088 0.000 1.172 175 E HN 0.415 nan 8.360 nan 0.000 0.445 176 D N 2.098 122.561 120.400 0.105 0.000 2.478 176 D HA 0.021 4.674 4.640 0.023 0.000 0.263 176 D C 1.346 177.706 176.300 0.100 0.000 1.153 176 D CA -0.616 53.444 54.000 0.099 0.000 1.038 176 D CB 0.807 41.679 40.800 0.119 0.000 1.120 176 D HN 0.299 nan 8.370 nan 0.000 0.564 177 L N -0.360 120.915 121.223 0.087 0.000 2.079 177 L HA -0.173 4.180 4.340 0.023 0.000 0.210 177 L C 2.674 179.576 176.870 0.054 0.000 1.081 177 L CA 1.307 56.184 54.840 0.063 0.000 0.752 177 L CB -0.277 41.815 42.059 0.055 0.000 0.896 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 R N -0.547 120.000 120.500 0.078 0.000 2.115 178 R HA -0.096 4.258 4.340 0.023 0.000 0.230 178 R C 2.111 178.351 176.300 -0.100 0.000 1.111 178 R CA 0.889 56.983 56.100 -0.009 0.000 0.976 178 R CB -0.098 30.192 30.300 -0.018 0.000 0.870 178 R HN 0.291 nan 8.270 nan 0.000 0.445 179 I N 1.406 121.934 120.570 -0.070 0.000 2.353 179 I HA -0.192 3.992 4.170 0.023 0.000 0.248 179 I C 1.984 178.119 176.117 0.029 0.000 1.119 179 I CA 1.361 62.615 61.300 -0.078 0.000 1.417 179 I CB -0.653 37.328 38.000 -0.032 0.000 1.078 179 I HN 0.121 nan 8.210 nan 0.000 0.421 180 K N 0.275 120.700 120.400 0.042 0.000 2.026 180 K HA -0.160 4.173 4.320 0.023 0.000 0.208 180 K C 2.369 178.979 176.600 0.016 0.000 1.048 180 K CA 1.676 57.988 56.287 0.043 0.000 0.929 180 K CB -0.232 32.289 32.500 0.035 0.000 0.713 180 K HN 0.122 nan 8.250 nan 0.000 0.439 181 S N 0.726 116.428 115.700 0.002 0.000 2.353 181 S HA -0.143 4.340 4.470 0.023 0.000 0.222 181 S C 2.010 176.600 174.600 -0.017 0.000 1.035 181 S CA 1.435 59.629 58.200 -0.011 0.000 1.025 181 S CB -0.297 62.895 63.200 -0.013 0.000 0.902 181 S HN 0.220 nan 8.310 nan 0.000 0.440 182 V N 1.194 121.094 119.914 -0.023 0.000 2.343 182 V HA -0.117 4.016 4.120 0.023 0.000 0.247 182 V C 2.330 178.444 176.094 0.033 0.000 1.051 182 V CA 2.675 64.971 62.300 -0.007 0.000 1.036 182 V CB -1.171 30.630 31.823 -0.036 0.000 0.654 182 V HN 0.672 nan 8.190 nan 0.000 0.451 183 T N 0.306 114.905 114.554 0.074 0.000 2.788 183 T HA -0.163 4.200 4.350 0.023 0.000 0.268 183 T C 2.011 176.624 174.700 -0.144 0.000 1.044 183 T CA 1.841 63.956 62.100 0.025 0.000 1.139 183 T CB -0.438 68.518 68.868 0.147 0.000 0.867 183 T HN 0.795 nan 8.240 nan 0.000 0.454 184 S N 1.567 117.216 115.700 -0.085 0.000 2.442 184 S HA -0.061 4.423 4.470 0.023 0.000 0.236 184 S C 1.826 176.368 174.600 -0.097 0.000 1.007 184 S CA 0.773 58.913 58.200 -0.099 0.000 0.965 184 S CB -0.379 62.788 63.200 -0.054 0.000 0.773 184 S HN 0.460 nan 8.310 nan 0.000 0.504 185 K N 0.484 120.838 120.400 -0.077 0.000 2.283 185 K HA 0.153 4.487 4.320 0.023 0.000 0.202 185 K C 1.693 178.238 176.600 -0.092 0.000 1.048 185 K CA 1.016 57.265 56.287 -0.064 0.000 0.948 185 K CB -0.230 32.249 32.500 -0.035 0.000 0.742 185 K HN 0.448 nan 8.250 nan 0.000 0.458 186 L N -0.996 120.130 121.223 -0.161 0.000 2.286 186 L HA 0.083 4.437 4.340 0.023 0.000 0.203 186 L C 1.154 177.854 176.870 -0.282 0.000 1.068 186 L CA 0.387 55.094 54.840 -0.221 0.000 0.811 186 L CB 0.560 42.419 42.059 -0.334 0.000 0.989 186 L HN -0.023 nan 8.230 nan 0.000 0.467 187 T N -2.687 111.646 114.554 -0.368 0.000 2.821 187 T HA 0.189 4.553 4.350 0.023 0.000 0.306 187 T C -0.486 174.067 174.700 -0.246 0.000 1.313 187 T CA -0.501 61.401 62.100 -0.330 0.000 1.012 187 T CB 1.716 70.249 68.868 -0.558 0.000 1.298 187 T HN -0.132 nan 8.240 nan 0.000 0.502 188 Q N 0.705 120.421 119.800 -0.139 0.000 2.408 188 Q HA 0.196 4.550 4.340 0.023 0.000 0.205 188 Q C 0.506 176.390 176.000 -0.192 0.000 0.919 188 Q CA 0.169 55.920 55.803 -0.087 0.000 0.932 188 Q CB 0.140 28.901 28.738 0.039 0.000 1.058 188 Q HN 0.718 nan 8.270 nan 0.000 0.517 189 E N 1.800 121.703 120.200 -0.495 0.000 2.481 189 E HA -0.085 4.279 4.350 0.023 0.000 0.263 189 E C -0.222 176.203 176.600 -0.292 0.000 0.992 189 E CA 0.051 56.016 56.400 -0.726 0.000 0.938 189 E CB 0.530 29.790 29.700 -0.733 0.000 0.933 189 E HN -0.110 nan 8.360 nan 0.000 0.453 190 K N 5.165 125.464 120.400 -0.168 0.000 2.491 190 K HA -0.034 4.299 4.320 0.023 0.000 0.279 190 K C -1.915 174.705 176.600 0.032 0.000 1.026 190 K CA -0.919 55.347 56.287 -0.036 0.000 1.070 190 K CB 0.622 33.127 32.500 0.008 0.000 0.887 190 K HN 0.298 nan 8.250 nan 0.000 0.481 191 P HA -0.224 nan 4.420 nan 0.000 0.216 191 P C 0.984 178.498 177.300 0.357 0.000 1.153 191 P CA 1.775 65.038 63.100 0.271 0.000 0.858 191 P CB -0.013 31.868 31.700 0.303 0.000 0.789 192 T N -2.787 111.902 114.554 0.226 0.000 2.720 192 T HA -0.169 4.195 4.350 0.023 0.000 0.268 192 T C 1.791 176.589 174.700 0.162 0.000 1.037 192 T CA 1.499 63.715 62.100 0.194 0.000 1.144 192 T CB -1.083 67.860 68.868 0.126 0.000 0.864 192 T HN -0.024 nan 8.240 nan 0.000 0.444 193 K N 0.525 120.994 120.400 0.115 0.000 2.025 193 K HA 0.112 4.446 4.320 0.023 0.000 0.207 193 K C 1.889 178.517 176.600 0.047 0.000 1.049 193 K CA 1.098 57.428 56.287 0.071 0.000 0.933 193 K CB -1.249 31.278 32.500 0.045 0.000 0.714 193 K HN 0.600 nan 8.250 nan 0.000 0.438 194 F N -0.221 119.653 119.950 -0.128 0.000 2.095 194 F HA -0.135 4.406 4.527 0.023 0.000 0.298 194 F C 1.857 177.469 175.800 -0.313 0.000 1.104 194 F CA 1.445 59.269 58.000 -0.293 0.000 1.232 194 F CB -0.414 38.304 39.000 -0.470 0.000 0.987 194 F HN 0.187 nan 8.300 nan 0.000 0.475 195 W N -0.748 120.520 121.300 -0.053 0.000 2.584 195 W HA -0.090 4.584 4.660 0.023 0.000 0.264 195 W C 2.274 178.718 176.519 -0.124 0.000 1.264 195 W CA 0.568 57.831 57.345 -0.137 0.000 1.306 195 W CB -0.432 29.039 29.460 0.019 0.000 1.110 195 W HN 0.065 nan 8.180 nan 0.000 0.606 196 M N 1.289 120.955 119.600 0.109 0.000 2.117 196 M HA -0.162 4.332 4.480 0.023 0.000 0.262 196 M C 2.080 178.369 176.300 -0.019 0.000 1.065 196 M CA 1.810 57.138 55.300 0.047 0.000 1.114 196 M CB -0.615 32.011 32.600 0.043 0.000 1.361 196 M HN -0.059 nan 8.290 nan 0.000 0.408 197 K N -0.304 120.038 120.400 -0.097 0.000 2.057 197 K HA -0.125 4.209 4.320 0.023 0.000 0.207 197 K C 1.738 178.238 176.600 -0.168 0.000 1.049 197 K CA 1.426 57.631 56.287 -0.136 0.000 0.931 197 K CB -0.150 32.243 32.500 -0.179 0.000 0.714 197 K HN 0.305 nan 8.250 nan 0.000 0.440 198 I N 1.165 121.572 120.570 -0.272 0.000 2.163 198 I HA -0.184 3.999 4.170 0.023 0.000 0.243 198 I C 2.476 178.579 176.117 -0.023 0.000 1.085 198 I CA 1.829 63.015 61.300 -0.191 0.000 1.347 198 I CB -1.775 36.097 38.000 -0.214 0.000 1.044 198 I HN 0.395 nan 8.210 nan 0.000 0.408 199 G N -0.029 108.792 108.800 0.035 0.000 2.421 199 G HA2 -0.250 3.724 3.960 0.023 0.000 0.216 199 G HA3 -0.250 3.724 3.960 0.023 0.000 0.216 199 G C 1.596 176.515 174.900 0.032 0.000 1.171 199 G CA 0.380 45.518 45.100 0.063 0.000 0.775 199 G HN 0.420 nan 8.290 nan 0.000 0.543 200 Q N 0.009 119.814 119.800 0.009 0.000 2.096 200 Q HA -0.125 4.229 4.340 0.023 0.000 0.204 200 Q C 2.513 178.512 176.000 -0.002 0.000 0.982 200 Q CA 1.613 57.418 55.803 0.005 0.000 0.850 200 Q CB -0.116 28.619 28.738 -0.005 0.000 0.901 200 Q HN 0.604 nan 8.270 nan 0.000 0.422 201 E N -0.134 120.054 120.200 -0.020 0.000 2.152 201 E HA -0.113 4.251 4.350 0.023 0.000 0.192 201 E C 2.066 178.662 176.600 -0.007 0.000 0.983 201 E CA 1.228 57.614 56.400 -0.023 0.000 0.818 201 E CB 0.108 29.779 29.700 -0.048 0.000 0.758 201 E HN 0.308 nan 8.360 nan 0.000 0.467 202 S N -0.801 114.902 115.700 0.004 0.000 2.470 202 S HA 0.108 4.591 4.470 0.023 0.000 0.225 202 S C 1.759 176.376 174.600 0.027 0.000 1.006 202 S CA 0.447 58.658 58.200 0.020 0.000 0.934 202 S CB 0.382 63.605 63.200 0.038 0.000 0.778 202 S HN 0.349 nan 8.310 nan 0.000 0.517 203 G N 0.376 109.194 108.800 0.030 0.000 2.148 203 G HA2 -0.226 3.748 3.960 0.023 0.000 0.254 203 G HA3 -0.226 3.748 3.960 0.023 0.000 0.254 203 G C -0.018 174.917 174.900 0.059 0.000 0.981 203 G CA 0.166 45.288 45.100 0.038 0.000 0.670 203 G HN 0.811 nan 8.290 nan 0.000 0.528 204 V N 1.608 121.566 119.914 0.074 0.000 2.328 204 V HA 0.414 4.548 4.120 0.023 0.000 0.278 204 V C -1.679 174.504 176.094 0.148 0.000 1.021 204 V CA -1.814 60.554 62.300 0.112 0.000 0.838 204 V CB 1.698 33.582 31.823 0.100 0.000 0.999 204 V HN 0.059 nan 8.190 nan 0.000 0.447 205 P HA 0.063 nan 4.420 nan 0.000 0.264 205 P C -1.987 175.385 177.300 0.121 0.000 1.179 205 P CA -0.715 62.484 63.100 0.166 0.000 0.763 205 P CB 0.192 32.037 31.700 0.242 0.000 0.806 206 P HA -0.143 nan 4.420 nan 0.000 0.217 206 P C 1.326 178.587 177.300 -0.066 0.000 1.148 206 P CA 1.372 64.478 63.100 0.011 0.000 0.828 206 P CB -0.186 31.517 31.700 0.006 0.000 0.783 207 L N -1.871 119.253 121.223 -0.164 0.000 2.201 207 L HA -0.174 4.180 4.340 0.023 0.000 0.212 207 L C 2.516 179.274 176.870 -0.186 0.000 1.105 207 L CA 1.247 55.879 54.840 -0.346 0.000 0.775 207 L CB -0.863 40.692 42.059 -0.839 0.000 0.913 207 L HN 0.181 nan 8.230 nan 0.000 0.440 208 H N -0.463 118.688 119.070 0.136 0.000 2.436 208 H HA 0.015 4.584 4.556 0.022 0.000 0.294 208 H C 2.386 177.772 175.328 0.097 0.000 1.048 208 H CA 1.059 57.234 56.048 0.213 0.000 1.353 208 H CB 0.190 30.104 29.762 0.253 0.000 1.414 208 H HN 0.325 nan 8.280 nan 0.000 0.536 209 I N 0.699 121.353 120.570 0.139 0.000 2.226 209 I HA -0.263 3.921 4.170 0.023 0.000 0.245 209 I C 2.363 178.429 176.117 -0.084 0.000 1.100 209 I CA 1.526 62.827 61.300 0.003 0.000 1.374 209 I CB -0.222 37.746 38.000 -0.053 0.000 1.057 209 I HN 0.124 nan 8.210 nan 0.000 0.413 210 D N 0.796 121.152 120.400 -0.074 0.000 2.149 210 D HA -0.207 4.447 4.640 0.023 0.000 0.194 210 D C 2.164 178.567 176.300 0.172 0.000 1.001 210 D CA 1.833 55.840 54.000 0.011 0.000 0.849 210 D CB 0.100 40.929 40.800 0.048 0.000 0.939 210 D HN 0.163 nan 8.370 nan 0.000 0.449 211 S N -0.811 114.994 115.700 0.175 0.000 2.423 211 S HA -0.055 4.429 4.470 0.023 0.000 0.231 211 S C 1.994 176.697 174.600 0.171 0.000 1.014 211 S CA 0.499 58.838 58.200 0.232 0.000 0.965 211 S CB -0.167 63.204 63.200 0.285 0.000 0.785 211 S HN 0.336 nan 8.310 nan 0.000 0.495 212 L N 0.481 121.764 121.223 0.101 0.000 2.179 212 L HA 0.058 4.411 4.340 0.023 0.000 0.208 212 L C 2.050 178.928 176.870 0.013 0.000 1.096 212 L CA 0.922 55.793 54.840 0.052 0.000 0.779 212 L CB -0.446 41.629 42.059 0.027 0.000 0.922 212 L HN 0.295 nan 8.230 nan 0.000 0.443 213 I N -1.740 118.798 120.570 -0.053 0.000 2.400 213 I HA -0.191 3.992 4.170 0.023 0.000 0.248 213 I C 2.243 178.267 176.117 -0.155 0.000 1.109 213 I CA 1.194 62.387 61.300 -0.178 0.000 1.425 213 I CB -0.207 37.556 38.000 -0.394 0.000 1.094 213 I HN 0.255 nan 8.210 nan 0.000 0.425 214 W N 1.758 123.045 121.300 -0.022 0.000 2.358 214 W HA -0.115 4.560 4.660 0.024 0.000 0.303 214 W C -0.427 176.110 176.519 0.030 0.000 1.208 214 W CA 1.165 58.515 57.345 0.008 0.000 1.274 214 W CB -1.796 27.678 29.460 0.024 0.000 1.138 214 W HN 0.098 nan 8.180 nan 0.000 0.515 215 P HA -0.193 nan 4.420 nan 0.000 0.218 215 P C 1.342 178.708 177.300 0.110 0.000 1.148 215 P CA 1.677 64.881 63.100 0.173 0.000 0.822 215 P CB -0.299 31.476 31.700 0.124 0.000 0.784 216 L N -1.925 119.332 121.223 0.056 0.000 2.313 216 L HA -0.031 4.322 4.340 0.023 0.000 0.214 216 L C 2.183 179.053 176.870 0.001 0.000 1.119 216 L CA 0.773 55.624 54.840 0.019 0.000 0.809 216 L CB -0.744 41.311 42.059 -0.007 0.000 0.933 216 L HN -0.035 nan 8.230 nan 0.000 0.449 217 L N -0.604 120.604 121.223 -0.024 0.000 2.492 217 L HA 0.105 4.458 4.340 0.023 0.000 0.223 217 L C 1.484 178.396 176.870 0.070 0.000 1.132 217 L CA 0.219 55.032 54.840 -0.046 0.000 0.850 217 L CB -0.355 41.559 42.059 -0.242 0.000 0.966 217 L HN 0.248 nan 8.230 nan 0.000 0.454 218 G N -1.084 107.792 108.800 0.125 0.000 3.247 218 G HA2 0.098 4.072 3.960 0.023 0.000 0.163 218 G HA3 0.098 4.072 3.960 0.023 0.000 0.163 218 G C -0.702 174.263 174.900 0.109 0.000 1.206 218 G CA -0.286 44.906 45.100 0.153 0.000 0.918 218 G HN 0.042 nan 8.290 nan 0.000 0.625 219 N N 0.165 118.933 118.700 0.114 0.000 2.723 219 N HA 0.524 5.277 4.740 0.023 0.000 0.290 219 N C -0.181 175.381 175.510 0.087 0.000 1.882 219 N CA -0.309 52.794 53.050 0.089 0.000 0.851 219 N CB 0.563 39.101 38.487 0.086 0.000 1.234 219 N HN 0.606 nan 8.380 nan 0.000 0.491 220 A N 0.444 123.314 122.820 0.084 0.000 2.340 220 A HA 0.364 4.697 4.320 0.023 0.000 0.268 220 A C -0.247 177.371 177.584 0.057 0.000 1.100 220 A CA -0.426 51.659 52.037 0.080 0.000 0.803 220 A CB 0.427 19.477 19.000 0.083 0.000 1.043 220 A HN 0.454 nan 8.150 nan 0.000 0.488 221 D N 2.126 122.557 120.400 0.050 0.000 2.412 221 D HA 0.362 5.015 4.640 0.023 0.000 0.224 221 D C 0.248 176.561 176.300 0.022 0.000 1.093 221 D CA -0.148 53.871 54.000 0.032 0.000 0.850 221 D CB 0.466 41.283 40.800 0.027 0.000 1.046 221 D HN 0.363 nan 8.370 nan 0.000 0.507 222 L N 3.047 124.281 121.223 0.018 0.000 2.628 222 L HA 0.057 4.410 4.340 0.023 0.000 0.229 222 L C 2.097 178.967 176.870 0.000 0.000 1.137 222 L CA 0.215 55.061 54.840 0.010 0.000 0.909 222 L CB -0.158 41.910 42.059 0.014 0.000 1.137 222 L HN 0.447 nan 8.230 nan 0.000 0.470 223 T N -2.803 111.751 114.554 -0.000 0.000 2.962 223 T HA -0.026 4.337 4.350 0.023 0.000 0.270 223 T C -0.410 174.283 174.700 -0.012 0.000 1.088 223 T CA 0.413 62.510 62.100 -0.004 0.000 1.127 223 T CB -1.173 67.694 68.868 -0.002 0.000 0.883 223 T HN 0.154 nan 8.240 nan 0.000 0.493 224 P HA 0.185 nan 4.420 nan 0.000 0.226 224 P C 0.191 177.473 177.300 -0.030 0.000 1.153 224 P CA 0.525 63.608 63.100 -0.028 0.000 0.777 224 P CB -0.105 31.571 31.700 -0.040 0.000 0.794 225 L N -0.406 120.802 121.223 -0.025 0.000 2.357 225 L HA 0.283 4.636 4.340 0.023 0.000 0.273 225 L C 0.629 177.486 176.870 -0.022 0.000 1.080 225 L CA -1.102 53.721 54.840 -0.028 0.000 0.803 225 L CB 0.362 42.407 42.059 -0.024 0.000 1.174 225 L HN -0.179 nan 8.230 nan 0.000 0.443 226 D N 0.905 121.290 120.400 -0.025 0.000 2.478 226 D HA -0.105 4.549 4.640 0.023 0.000 0.234 226 D C 0.923 177.215 176.300 -0.014 0.000 1.154 226 D CA 0.140 54.128 54.000 -0.020 0.000 0.874 226 D CB 0.854 41.640 40.800 -0.023 0.000 1.198 226 D HN 0.441 nan 8.370 nan 0.000 0.455 227 I N 2.387 122.951 120.570 -0.010 0.000 2.264 227 I HA -0.221 3.963 4.170 0.023 0.000 0.248 227 I C 1.688 177.802 176.117 -0.005 0.000 1.111 227 I CA 1.574 62.871 61.300 -0.006 0.000 1.382 227 I CB -0.113 37.884 38.000 -0.004 0.000 1.060 227 I HN 0.438 nan 8.210 nan 0.000 0.418 228 E N 0.121 120.317 120.200 -0.007 0.000 2.072 228 E HA -0.198 4.165 4.350 0.023 0.000 0.191 228 E C 2.133 178.729 176.600 -0.006 0.000 0.985 228 E CA 1.228 57.625 56.400 -0.006 0.000 0.801 228 E CB -0.676 29.019 29.700 -0.009 0.000 0.750 228 E HN 0.452 nan 8.360 nan 0.000 0.452 229 L N 1.451 122.668 121.223 -0.011 0.000 2.093 229 L HA -0.105 4.249 4.340 0.023 0.000 0.208 229 L C 2.204 179.072 176.870 -0.004 0.000 1.085 229 L CA 1.589 56.423 54.840 -0.011 0.000 0.755 229 L CB -0.294 41.753 42.059 -0.021 0.000 0.904 229 L HN -0.071 nan 8.230 nan 0.000 0.435 230 R N -0.529 119.969 120.500 -0.003 0.000 2.081 230 R HA -0.139 4.215 4.340 0.023 0.000 0.235 230 R C 2.012 178.316 176.300 0.007 0.000 1.131 230 R CA 1.427 57.529 56.100 0.003 0.000 0.960 230 R CB -0.533 29.768 30.300 0.002 0.000 0.856 230 R HN 0.442 nan 8.270 nan 0.000 0.436 231 N N 0.945 119.648 118.700 0.005 0.000 2.104 231 N HA -0.151 4.602 4.740 0.023 0.000 0.190 231 N C 1.436 176.952 175.510 0.011 0.000 1.024 231 N CA 1.345 54.400 53.050 0.008 0.000 0.853 231 N CB -0.081 38.410 38.487 0.006 0.000 1.008 231 N HN 0.251 nan 8.380 nan 0.000 0.424 232 K N 0.463 120.869 120.400 0.010 0.000 2.097 232 K HA 0.029 4.362 4.320 0.023 0.000 0.205 232 K C 2.043 178.656 176.600 0.021 0.000 1.050 232 K CA 0.631 56.928 56.287 0.015 0.000 0.938 232 K CB -0.147 32.360 32.500 0.012 0.000 0.718 232 K HN 0.121 nan 8.250 nan 0.000 0.442 233 L N 0.458 121.692 121.223 0.018 0.000 2.141 233 L HA -0.153 4.201 4.340 0.023 0.000 0.209 233 L C 2.380 179.264 176.870 0.023 0.000 1.094 233 L CA 0.640 55.493 54.840 0.021 0.000 0.763 233 L CB -0.273 41.797 42.059 0.019 0.000 0.908 233 L HN 0.229 nan 8.230 nan 0.000 0.437 234 M N -0.419 119.193 119.600 0.020 0.000 2.175 234 M HA -0.171 4.323 4.480 0.023 0.000 0.264 234 M C 2.272 178.587 176.300 0.024 0.000 1.063 234 M CA 1.482 56.794 55.300 0.020 0.000 1.119 234 M CB -0.884 31.727 32.600 0.017 0.000 1.377 234 M HN 0.050 nan 8.290 nan 0.000 0.415 235 K N 1.093 121.508 120.400 0.025 0.000 2.057 235 K HA -0.115 4.219 4.320 0.023 0.000 0.206 235 K C 1.855 178.479 176.600 0.040 0.000 1.050 235 K CA 1.047 57.352 56.287 0.030 0.000 0.935 235 K CB -0.762 31.755 32.500 0.028 0.000 0.715 235 K HN 0.177 nan 8.250 nan 0.000 0.439 236 L N 0.812 122.061 121.223 0.044 0.000 2.017 236 L HA -0.125 4.229 4.340 0.023 0.000 0.208 236 L C 1.790 178.693 176.870 0.055 0.000 1.073 236 L CA 2.201 57.076 54.840 0.059 0.000 0.745 236 L CB -1.174 40.919 42.059 0.055 0.000 0.894 236 L HN 0.276 nan 8.230 nan 0.000 0.432 237 T N -0.336 114.240 114.554 0.037 0.000 2.635 237 T HA -0.288 4.075 4.350 0.023 0.000 0.267 237 T C 1.729 176.448 174.700 0.032 0.000 1.040 237 T CA 1.859 63.977 62.100 0.029 0.000 1.156 237 T CB -0.340 68.542 68.868 0.022 0.000 0.863 237 T HN 0.561 nan 8.240 nan 0.000 0.430 238 E N 0.744 120.964 120.200 0.032 0.000 2.058 238 E HA -0.133 4.231 4.350 0.023 0.000 0.194 238 E C 2.221 178.844 176.600 0.039 0.000 0.997 238 E CA 1.028 57.446 56.400 0.031 0.000 0.801 238 E CB -0.253 29.463 29.700 0.027 0.000 0.746 238 E HN 0.468 nan 8.360 nan 0.000 0.450 239 L N 0.620 121.875 121.223 0.053 0.000 2.201 239 L HA -0.129 4.225 4.340 0.023 0.000 0.212 239 L C 2.424 179.343 176.870 0.082 0.000 1.105 239 L CA 0.532 55.412 54.840 0.067 0.000 0.775 239 L CB -0.173 41.936 42.059 0.082 0.000 0.913 239 L HN 0.233 nan 8.230 nan 0.000 0.440 240 L N -0.345 120.931 121.223 0.088 0.000 2.554 240 L HA 0.090 4.444 4.340 0.023 0.000 0.226 240 L C 1.414 178.314 176.870 0.050 0.000 1.137 240 L CA 0.491 55.389 54.840 0.096 0.000 0.863 240 L CB -0.571 41.545 42.059 0.095 0.000 0.985 240 L HN 0.473 nan 8.230 nan 0.000 0.451 241 G N 0.444 109.265 108.800 0.035 0.000 2.198 241 G HA2 -0.267 3.707 3.960 0.023 0.000 0.260 241 G HA3 -0.267 3.707 3.960 0.023 0.000 0.260 241 G C 0.053 174.961 174.900 0.012 0.000 1.025 241 G CA 0.153 45.264 45.100 0.019 0.000 0.769 241 G HN 0.182 nan 8.290 nan 0.000 0.507 242 L N 0.000 121.231 121.223 0.014 0.000 2.949 242 L HA 0.000 4.354 4.340 0.023 0.000 0.249 242 L CA 0.000 54.842 54.840 0.004 0.000 0.813 242 L CB 0.000 42.061 42.059 0.003 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502