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 2w3v_1_A DATA FIRST_RESID 3 DATA SEQUENCE RAEVGLVWAQ STSGVIGRGG DIPWSVPEDL TRFKEVTMGH TVIMGRRTWE DATA SEQUENCE SLPAKVRPLP GRRNVVVSRR PDFVAEGARV AGSLEAALAY AGSDPAPWVI DATA SEQUENCE GGAQIYLLAL PHATRCEVTE IEIDLRRDDD DALAPALDDS WVGETGEWLA DATA SEQUENCE SRSGLRYRFH SYRRD 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.289 176.300 -0.018 0.000 0.893 3 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 3 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 4 A N 0.944 123.751 122.820 -0.022 0.000 2.483 4 A HA 0.455 4.775 4.320 0.000 0.000 0.238 4 A C 0.410 177.957 177.584 -0.062 0.000 1.070 4 A CA 0.461 52.473 52.037 -0.042 0.000 0.770 4 A CB 0.293 19.267 19.000 -0.044 0.000 1.008 4 A HN 0.955 nan 8.150 nan 0.000 0.497 5 E N 2.561 122.700 120.200 -0.101 0.000 2.001 5 E HA 0.384 4.734 4.350 0.000 0.000 0.279 5 E C -1.118 175.343 176.600 -0.232 0.000 1.045 5 E CA -0.472 55.849 56.400 -0.132 0.000 0.833 5 E CB 0.440 30.063 29.700 -0.128 0.000 1.077 5 E HN 0.376 nan 8.360 nan 0.000 0.397 6 V N 4.449 124.269 119.914 -0.157 0.000 2.455 6 V HA 0.366 4.486 4.120 0.000 0.000 0.273 6 V C 0.820 176.766 176.094 -0.247 0.000 1.045 6 V CA -0.036 62.155 62.300 -0.182 0.000 0.976 6 V CB 1.119 32.924 31.823 -0.031 0.000 0.993 6 V HN 0.720 nan 8.190 nan 0.000 0.475 7 G N 5.007 113.467 108.800 -0.566 0.000 2.400 7 G HA2 0.713 4.673 3.960 0.000 0.000 0.333 7 G HA3 0.713 4.673 3.960 0.000 0.000 0.333 7 G C -1.017 173.883 174.900 -0.001 0.000 1.143 7 G CA -0.743 43.937 45.100 -0.699 0.000 0.914 7 G HN 0.599 nan 8.290 nan 0.000 0.480 8 L N 1.388 122.804 121.223 0.322 0.000 2.322 8 L HA 0.668 5.008 4.340 0.000 0.000 0.281 8 L C -0.488 176.753 176.870 0.619 0.000 1.014 8 L CA -1.169 54.007 54.840 0.559 0.000 0.815 8 L CB 1.908 44.282 42.059 0.524 0.000 1.247 8 L HN 0.311 nan 8.230 nan 0.000 0.421 9 V N 3.905 124.226 119.914 0.679 0.000 2.588 9 V HA 0.756 4.876 4.120 0.000 0.000 0.304 9 V C -1.649 174.750 176.094 0.509 0.000 1.042 9 V CA -0.139 62.405 62.300 0.406 0.000 0.877 9 V CB 1.874 33.840 31.823 0.239 0.000 0.996 9 V HN 0.850 nan 8.190 nan 0.000 0.425 10 W N 5.010 126.389 121.300 0.132 0.000 3.005 10 W HA 0.897 5.557 4.660 0.000 0.000 0.343 10 W C -1.378 175.230 176.519 0.149 0.000 1.243 10 W CA -0.642 56.778 57.345 0.125 0.000 1.186 10 W CB 1.015 30.419 29.460 -0.094 0.000 1.453 10 W HN 0.812 nan 8.180 nan 0.000 0.575 11 A N 2.143 125.262 122.820 0.498 0.000 2.343 11 A HA 0.783 5.103 4.320 0.000 0.000 0.316 11 A C -0.894 177.086 177.584 0.660 0.000 1.104 11 A CA -0.810 51.495 52.037 0.446 0.000 0.768 11 A CB 1.419 20.722 19.000 0.506 0.000 1.213 11 A HN 0.778 nan 8.150 nan 0.000 0.456 12 Q N 0.961 121.024 119.800 0.437 0.000 2.456 12 Q HA 0.708 5.049 4.340 0.000 0.000 0.283 12 Q C -0.334 175.676 176.000 0.016 0.000 1.084 12 Q CA -0.678 55.370 55.803 0.409 0.000 0.801 12 Q CB 1.558 30.565 28.738 0.449 0.000 1.434 12 Q HN 0.814 nan 8.270 nan 0.000 0.419 13 S N 0.541 116.260 115.700 0.032 0.000 2.584 13 S HA 0.062 4.533 4.470 0.000 0.000 0.270 13 S C 0.737 175.376 174.600 0.065 0.000 1.346 13 S CA 0.227 58.394 58.200 -0.055 0.000 1.018 13 S CB 0.862 64.120 63.200 0.096 0.000 0.899 13 S HN 0.686 nan 8.310 nan 0.000 0.542 14 T N 2.042 116.639 114.554 0.072 0.000 2.685 14 T HA -0.178 4.172 4.350 0.000 0.000 0.268 14 T C 2.103 176.862 174.700 0.099 0.000 1.034 14 T CA 2.095 64.266 62.100 0.119 0.000 1.149 14 T CB -0.927 68.019 68.868 0.129 0.000 0.860 14 T HN 0.960 nan 8.240 nan 0.000 0.449 15 S N 0.404 116.156 115.700 0.086 0.000 2.507 15 S HA 0.192 4.662 4.470 0.000 0.000 0.235 15 S C 1.845 176.498 174.600 0.089 0.000 0.988 15 S CA 1.008 59.257 58.200 0.080 0.000 0.944 15 S CB -0.446 62.798 63.200 0.074 0.000 0.762 15 S HN 0.849 nan 8.310 nan 0.000 0.526 16 G N -0.197 108.674 108.800 0.118 0.000 2.159 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.227 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.227 16 G C -0.031 174.948 174.900 0.131 0.000 0.986 16 G CA -0.148 45.024 45.100 0.120 0.000 0.651 16 G HN 0.685 nan 8.290 nan 0.000 0.523 17 V N 2.076 122.096 119.914 0.178 0.000 2.572 17 V HA 0.435 4.555 4.120 0.000 0.000 0.291 17 V C 1.771 178.060 176.094 0.327 0.000 1.039 17 V CA 0.699 63.122 62.300 0.205 0.000 1.055 17 V CB 1.170 33.120 31.823 0.211 0.000 0.969 17 V HN 0.587 nan 8.190 nan 0.000 0.482 18 I N 1.658 122.355 120.570 0.211 0.000 4.139 18 I HA 0.644 4.814 4.170 0.000 0.000 0.320 18 I C 0.797 176.914 176.117 0.000 0.000 1.290 18 I CA 0.304 61.741 61.300 0.228 0.000 1.253 18 I CB 0.737 38.860 38.000 0.205 0.000 1.122 18 I HN 0.609 nan 8.210 nan 0.000 0.421 19 G N 1.455 110.241 108.800 -0.024 0.000 2.733 19 G HA2 0.700 4.660 3.960 0.000 0.000 0.297 19 G HA3 0.700 4.660 3.960 0.000 0.000 0.297 19 G C -1.727 173.134 174.900 -0.066 0.000 1.422 19 G CA -0.790 44.254 45.100 -0.094 0.000 0.942 19 G HN 0.243 nan 8.290 nan 0.000 0.510 20 R N 0.629 121.074 120.500 -0.091 0.000 2.522 20 R HA 0.501 4.841 4.340 0.000 0.000 0.273 20 R C 0.573 176.835 176.300 -0.064 0.000 1.133 20 R CA 0.229 56.295 56.100 -0.057 0.000 0.969 20 R CB 1.273 31.549 30.300 -0.040 0.000 1.235 20 R HN 1.938 nan 8.270 nan 0.000 0.433 21 G N 2.107 110.880 108.800 -0.045 0.000 2.258 21 G HA2 -0.224 3.736 3.960 0.000 0.000 0.274 21 G HA3 -0.224 3.736 3.960 0.000 0.000 0.274 21 G C 0.811 175.679 174.900 -0.053 0.000 1.021 21 G CA 0.777 45.852 45.100 -0.043 0.000 0.798 21 G HN 1.709 nan 8.290 nan 0.000 0.507 22 G N -1.766 106.999 108.800 -0.059 0.000 2.179 22 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 22 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 22 G C 0.019 174.864 174.900 -0.091 0.000 0.977 22 G CA 0.881 45.942 45.100 -0.065 0.000 0.641 22 G HN 0.909 nan 8.290 nan 0.000 0.533 23 D N -0.564 119.766 120.400 -0.117 0.000 2.450 23 D HA 0.550 5.190 4.640 0.000 0.000 0.238 23 D C 0.592 176.745 176.300 -0.245 0.000 1.020 23 D CA -0.680 53.223 54.000 -0.161 0.000 1.010 23 D CB 1.136 41.847 40.800 -0.148 0.000 1.342 23 D HN 0.143 nan 8.370 nan 0.000 0.530 24 I N 2.568 122.933 120.570 -0.341 0.000 2.436 24 I HA 0.080 4.251 4.170 0.000 0.000 0.289 24 I C -1.502 174.190 176.117 -0.708 0.000 1.083 24 I CA -1.205 59.710 61.300 -0.642 0.000 1.372 24 I CB 0.674 38.269 38.000 -0.674 0.000 1.408 24 I HN 0.017 nan 8.210 nan 0.000 0.516 25 P HA 0.087 nan 4.420 nan 0.000 0.243 25 P C -1.306 175.955 177.300 -0.065 0.000 1.668 25 P CA 0.100 63.010 63.100 -0.317 0.000 0.898 25 P CB -0.526 31.101 31.700 -0.122 0.000 1.637 26 W N -2.911 118.396 121.300 0.011 0.000 2.959 26 W HA 0.603 5.263 4.660 0.000 0.000 0.358 26 W C -1.525 174.993 176.519 -0.002 0.000 1.228 26 W CA -1.252 56.099 57.345 0.009 0.000 1.183 26 W CB 0.060 29.532 29.460 0.021 0.000 1.467 26 W HN -0.277 nan 8.180 nan 0.000 0.578 27 S N 1.171 117.072 115.700 0.334 0.000 2.669 27 S HA 0.641 5.111 4.470 0.000 0.000 0.315 27 S C -1.777 172.944 174.600 0.202 0.000 1.106 27 S CA -0.489 57.834 58.200 0.205 0.000 1.107 27 S CB 0.363 63.622 63.200 0.098 0.000 0.990 27 S HN 0.603 nan 8.310 nan 0.000 0.471 28 V N 8.615 128.659 119.914 0.216 0.000 2.465 28 V HA 0.314 4.434 4.120 0.000 0.000 0.263 28 V C -1.893 174.195 176.094 -0.010 0.000 0.981 28 V CA -1.419 60.906 62.300 0.041 0.000 0.838 28 V CB 1.176 32.966 31.823 -0.056 0.000 1.068 28 V HN 0.548 nan 8.190 nan 0.000 0.458 29 P HA -0.180 nan 4.420 nan 0.000 0.217 29 P C 1.361 178.637 177.300 -0.039 0.000 1.151 29 P CA 1.339 64.431 63.100 -0.012 0.000 0.849 29 P CB 0.471 32.168 31.700 -0.005 0.000 0.787 30 E N -0.820 119.296 120.200 -0.141 0.000 2.160 30 E HA -0.205 4.145 4.350 0.000 0.000 0.195 30 E C 1.734 178.285 176.600 -0.081 0.000 0.991 30 E CA 1.367 57.664 56.400 -0.170 0.000 0.810 30 E CB -0.839 28.576 29.700 -0.475 0.000 0.742 30 E HN 0.382 nan 8.360 nan 0.000 0.466 31 D N 0.003 120.341 120.400 -0.103 0.000 2.117 31 D HA -0.119 4.522 4.640 0.000 0.000 0.198 31 D C 1.645 178.029 176.300 0.140 0.000 0.982 31 D CA 0.872 54.926 54.000 0.089 0.000 0.828 31 D CB 0.015 40.886 40.800 0.117 0.000 0.967 31 D HN 0.140 nan 8.370 nan 0.000 0.464 32 L N -0.183 121.100 121.223 0.101 0.000 2.141 32 L HA -0.089 4.251 4.340 0.000 0.000 0.209 32 L C 2.479 179.442 176.870 0.155 0.000 1.094 32 L CA 1.238 56.161 54.840 0.138 0.000 0.763 32 L CB -0.767 41.341 42.059 0.082 0.000 0.908 32 L HN 0.114 nan 8.230 nan 0.000 0.437 33 T N -0.584 114.020 114.554 0.085 0.000 2.652 33 T HA -0.245 4.105 4.350 0.000 0.000 0.267 33 T C 1.999 176.706 174.700 0.011 0.000 1.039 33 T CA 1.647 63.776 62.100 0.047 0.000 1.153 33 T CB -0.223 68.666 68.868 0.035 0.000 0.863 33 T HN 0.162 nan 8.240 nan 0.000 0.428 34 R N 0.830 121.336 120.500 0.011 0.000 2.091 34 R HA -0.065 4.275 4.340 0.000 0.000 0.238 34 R C 2.003 178.236 176.300 -0.112 0.000 1.136 34 R CA 1.474 57.497 56.100 -0.127 0.000 0.959 34 R CB -1.121 29.055 30.300 -0.206 0.000 0.856 34 R HN 0.445 nan 8.270 nan 0.000 0.437 35 F N 1.267 121.149 119.950 -0.115 0.000 2.095 35 F HA -0.142 4.385 4.527 0.000 0.000 0.298 35 F C 2.096 177.813 175.800 -0.138 0.000 1.104 35 F CA 2.206 60.134 58.000 -0.121 0.000 1.232 35 F CB -0.379 38.604 39.000 -0.028 0.000 0.987 35 F HN 0.089 nan 8.300 nan 0.000 0.475 36 K N 0.669 120.959 120.400 -0.183 0.000 2.057 36 K HA -0.238 4.082 4.320 0.000 0.000 0.207 36 K C 2.212 178.644 176.600 -0.281 0.000 1.049 36 K CA 1.786 57.913 56.287 -0.268 0.000 0.931 36 K CB -0.496 31.973 32.500 -0.051 0.000 0.714 36 K HN 0.633 nan 8.250 nan 0.000 0.440 37 E N 0.277 120.349 120.200 -0.213 0.000 2.106 37 E HA -0.146 4.204 4.350 0.000 0.000 0.192 37 E C 1.868 178.311 176.600 -0.262 0.000 0.984 37 E CA 1.299 57.581 56.400 -0.196 0.000 0.806 37 E CB -0.257 29.351 29.700 -0.154 0.000 0.750 37 E HN 0.115 nan 8.360 nan 0.000 0.458 38 V N 1.959 121.636 119.914 -0.395 0.000 2.343 38 V HA -0.227 3.893 4.120 0.000 0.000 0.247 38 V C 2.721 178.420 176.094 -0.659 0.000 1.051 38 V CA 2.353 64.308 62.300 -0.574 0.000 1.036 38 V CB -0.601 30.733 31.823 -0.816 0.000 0.654 38 V HN 0.660 nan 8.190 nan 0.000 0.451 39 T N -3.723 110.429 114.554 -0.669 0.000 3.037 39 T HA 0.149 4.499 4.350 0.000 0.000 0.251 39 T C 0.819 175.432 174.700 -0.144 0.000 1.079 39 T CA -0.175 61.634 62.100 -0.485 0.000 1.067 39 T CB -0.176 68.272 68.868 -0.699 0.000 0.948 39 T HN 0.171 nan 8.240 nan 0.000 0.496 40 M N 2.725 122.206 119.600 -0.199 0.000 2.286 40 M HA 0.373 4.853 4.480 0.000 0.000 0.365 40 M C 1.423 177.604 176.300 -0.199 0.000 1.443 40 M CA 0.602 55.813 55.300 -0.148 0.000 0.951 40 M CB -0.824 31.696 32.600 -0.133 0.000 1.961 40 M HN 0.665 nan 8.290 nan 0.000 0.468 41 G N 2.617 111.309 108.800 -0.180 0.000 2.175 41 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 41 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 41 G C 0.066 174.761 174.900 -0.341 0.000 0.982 41 G CA 0.132 45.072 45.100 -0.268 0.000 0.641 41 G HN 0.847 nan 8.290 nan 0.000 0.527 42 H N 0.261 119.378 119.070 0.078 0.000 2.676 42 H HA 0.563 5.120 4.556 0.000 0.000 0.352 42 H C 0.226 175.631 175.328 0.129 0.000 1.193 42 H CA 0.210 56.340 56.048 0.136 0.000 1.243 42 H CB 0.913 30.845 29.762 0.284 0.000 1.751 42 H HN 0.113 nan 8.280 nan 0.000 0.567 43 T N 2.078 116.802 114.554 0.284 0.000 2.888 43 T HA 0.242 4.592 4.350 0.000 0.000 0.301 43 T C 0.461 175.314 174.700 0.254 0.000 1.001 43 T CA -0.434 61.791 62.100 0.208 0.000 1.147 43 T CB -0.099 68.864 68.868 0.158 0.000 0.931 43 T HN 0.397 nan 8.240 nan 0.000 0.541 44 V N 2.162 122.210 119.914 0.225 0.000 2.409 44 V HA 0.659 4.779 4.120 0.000 0.000 0.291 44 V C -0.407 175.818 176.094 0.217 0.000 1.020 44 V CA -1.003 61.456 62.300 0.265 0.000 0.848 44 V CB 0.798 32.792 31.823 0.285 0.000 0.990 44 V HN 0.791 nan 8.190 nan 0.000 0.430 45 I N 7.076 127.772 120.570 0.211 0.000 2.354 45 I HA 0.674 4.844 4.170 0.000 0.000 0.292 45 I C 0.118 176.317 176.117 0.135 0.000 0.989 45 I CA -0.434 60.953 61.300 0.145 0.000 1.188 45 I CB 1.710 39.778 38.000 0.112 0.000 1.342 45 I HN 0.863 nan 8.210 nan 0.000 0.457 46 M N 4.359 124.019 119.600 0.099 0.000 2.575 46 M HA 0.717 5.197 4.480 0.000 0.000 0.284 46 M C -0.476 175.835 176.300 0.019 0.000 1.253 46 M CA -0.712 54.629 55.300 0.068 0.000 0.861 46 M CB 1.924 34.614 32.600 0.149 0.000 1.733 46 M HN 0.483 nan 8.290 nan 0.000 0.462 47 G N 1.048 109.828 108.800 -0.033 0.000 2.569 47 G HA2 0.218 4.178 3.960 0.000 0.000 0.249 47 G HA3 0.218 4.178 3.960 0.000 0.000 0.249 47 G C 0.461 175.346 174.900 -0.026 0.000 1.216 47 G CA -0.512 44.554 45.100 -0.056 0.000 0.845 47 G HN 0.928 nan 8.290 nan 0.000 0.568 48 R N 0.695 121.131 120.500 -0.107 0.000 2.103 48 R HA -0.108 4.232 4.340 0.000 0.000 0.242 48 R C 2.492 178.791 176.300 -0.001 0.000 1.142 48 R CA 1.458 57.462 56.100 -0.160 0.000 0.960 48 R CB -0.277 29.745 30.300 -0.463 0.000 0.858 48 R HN 0.679 nan 8.270 nan 0.000 0.439 49 R N -0.886 119.596 120.500 -0.031 0.000 2.092 49 R HA -0.041 4.299 4.340 0.000 0.000 0.231 49 R C 2.324 178.639 176.300 0.024 0.000 1.119 49 R CA 1.760 57.858 56.100 -0.002 0.000 0.970 49 R CB -0.344 29.936 30.300 -0.033 0.000 0.864 49 R HN 0.231 nan 8.270 nan 0.000 0.440 50 T N 0.741 115.309 114.554 0.023 0.000 2.708 50 T HA -0.217 4.133 4.350 0.000 0.000 0.266 50 T C 1.243 175.998 174.700 0.092 0.000 1.037 50 T CA 1.203 63.320 62.100 0.028 0.000 1.146 50 T CB -0.293 68.580 68.868 0.009 0.000 0.865 50 T HN 0.479 nan 8.240 nan 0.000 0.435 51 W N 2.296 123.591 121.300 -0.009 0.000 2.302 51 W HA -0.215 4.445 4.660 -0.000 0.000 0.320 51 W C 1.732 178.277 176.519 0.044 0.000 1.241 51 W CA 1.746 59.114 57.345 0.038 0.000 1.264 51 W CB -0.237 29.275 29.460 0.087 0.000 1.154 51 W HN 0.433 nan 8.180 nan 0.000 0.483 52 E N -0.067 120.185 120.200 0.086 0.000 2.268 52 E HA -0.129 4.221 4.350 0.000 0.000 0.195 52 E C 2.138 178.679 176.600 -0.097 0.000 0.995 52 E CA 1.262 57.646 56.400 -0.027 0.000 0.836 52 E CB -0.308 29.457 29.700 0.108 0.000 0.763 52 E HN 0.091 nan 8.360 nan 0.000 0.491 53 S N 0.712 116.364 115.700 -0.080 0.000 2.489 53 S HA 0.030 4.500 4.470 0.000 0.000 0.228 53 S C 0.818 175.335 174.600 -0.138 0.000 0.995 53 S CA 0.256 58.398 58.200 -0.096 0.000 0.934 53 S CB 0.024 63.178 63.200 -0.078 0.000 0.771 53 S HN 0.147 nan 8.310 nan 0.000 0.522 54 L N 2.816 123.924 121.223 -0.193 0.000 2.367 54 L HA 0.270 4.610 4.340 0.000 0.000 0.275 54 L C -2.480 174.247 176.870 -0.238 0.000 1.129 54 L CA -2.229 52.478 54.840 -0.222 0.000 0.839 54 L CB 0.104 41.989 42.059 -0.290 0.000 1.133 54 L HN -0.118 nan 8.230 nan 0.000 0.453 55 P HA -0.056 nan 4.420 nan 0.000 0.264 55 P C 0.237 177.426 177.300 -0.184 0.000 1.183 55 P CA 0.105 63.116 63.100 -0.149 0.000 0.763 55 P CB 0.847 32.484 31.700 -0.105 0.000 0.807 56 A N 3.423 126.144 122.820 -0.164 0.000 2.024 56 A HA -0.201 4.120 4.320 0.000 0.000 0.220 56 A C 1.927 179.437 177.584 -0.122 0.000 1.164 56 A CA 1.564 53.502 52.037 -0.166 0.000 0.643 56 A CB -0.774 18.163 19.000 -0.106 0.000 0.806 56 A HN 0.392 nan 8.150 nan 0.000 0.451 57 K N -1.563 118.782 120.400 -0.092 0.000 2.361 57 K HA 0.186 4.506 4.320 0.000 0.000 0.196 57 K C 1.464 178.030 176.600 -0.057 0.000 1.039 57 K CA 0.862 57.113 56.287 -0.060 0.000 1.001 57 K CB 0.179 32.652 32.500 -0.045 0.000 0.795 57 K HN 0.365 nan 8.250 nan 0.000 0.495 58 V N 1.346 121.210 119.914 -0.083 0.000 3.660 58 V HA 0.165 4.286 4.120 0.000 0.000 0.276 58 V C 0.735 176.784 176.094 -0.075 0.000 1.317 58 V CA 0.217 62.479 62.300 -0.064 0.000 1.097 58 V CB -0.251 31.532 31.823 -0.066 0.000 0.863 58 V HN 0.447 nan 8.190 nan 0.000 0.438 59 R N 1.475 121.890 120.500 -0.142 0.000 2.711 59 R HA 0.577 4.917 4.340 0.000 0.000 0.284 59 R C -2.878 173.403 176.300 -0.032 0.000 0.968 59 R CA -1.834 54.159 56.100 -0.178 0.000 0.924 59 R CB 1.099 31.026 30.300 -0.622 0.000 1.162 59 R HN -0.042 nan 8.270 nan 0.000 0.465 60 P HA 0.055 nan 4.420 nan 0.000 0.272 60 P C -0.301 177.087 177.300 0.146 0.000 1.230 60 P CA -0.385 62.873 63.100 0.263 0.000 0.788 60 P CB 0.670 32.566 31.700 0.327 0.000 0.949 61 L N 2.947 124.277 121.223 0.178 0.000 2.477 61 L HA 0.141 4.481 4.340 0.000 0.000 0.272 61 L C -1.600 175.335 176.870 0.109 0.000 1.157 61 L CA -1.642 53.284 54.840 0.145 0.000 0.889 61 L CB -0.443 41.741 42.059 0.208 0.000 1.158 61 L HN 0.274 nan 8.230 nan 0.000 0.473 62 P HA 0.052 nan 4.420 nan 0.000 0.272 62 P C 0.761 178.081 177.300 0.033 0.000 1.223 62 P CA 0.218 63.347 63.100 0.049 0.000 0.784 62 P CB 0.957 32.677 31.700 0.033 0.000 0.923 63 G N 1.232 110.045 108.800 0.022 0.000 2.153 63 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 63 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 63 G C 0.093 174.994 174.900 0.001 0.000 0.994 63 G CA 0.081 45.182 45.100 0.001 0.000 0.698 63 G HN 0.675 nan 8.290 nan 0.000 0.521 64 R N -1.048 119.472 120.500 0.034 0.000 2.651 64 R HA 0.523 4.863 4.340 0.000 0.000 0.278 64 R C 0.080 176.427 176.300 0.079 0.000 1.010 64 R CA -0.994 55.141 56.100 0.058 0.000 0.896 64 R CB 1.374 31.719 30.300 0.075 0.000 1.211 64 R HN 0.205 nan 8.270 nan 0.000 0.456 65 R N 2.654 123.205 120.500 0.085 0.000 2.242 65 R HA 0.151 4.491 4.340 0.000 0.000 0.334 65 R C -0.829 175.526 176.300 0.091 0.000 1.071 65 R CA -0.038 56.106 56.100 0.073 0.000 0.922 65 R CB 0.291 30.630 30.300 0.066 0.000 1.023 65 R HN 0.592 nan 8.270 nan 0.000 0.458 66 N N 3.419 122.170 118.700 0.085 0.000 2.488 66 N HA 0.152 4.892 4.740 0.000 0.000 0.274 66 N C -1.108 174.408 175.510 0.010 0.000 1.111 66 N CA -0.263 52.852 53.050 0.108 0.000 0.974 66 N CB 1.932 40.536 38.487 0.195 0.000 1.089 66 N HN 0.228 nan 8.380 nan 0.000 0.465 67 V N 2.786 122.717 119.914 0.029 0.000 2.531 67 V HA 0.325 4.445 4.120 0.000 0.000 0.301 67 V C -0.076 176.000 176.094 -0.031 0.000 1.034 67 V CA -0.797 61.486 62.300 -0.029 0.000 0.865 67 V CB 1.978 33.824 31.823 0.039 0.000 0.995 67 V HN 0.287 nan 8.190 nan 0.000 0.424 68 V N 5.225 125.069 119.914 -0.117 0.000 2.417 68 V HA 0.463 4.583 4.120 0.000 0.000 0.291 68 V C -0.131 175.919 176.094 -0.073 0.000 1.024 68 V CA -0.676 61.554 62.300 -0.116 0.000 0.861 68 V CB 1.973 33.627 31.823 -0.281 0.000 0.985 68 V HN 0.618 nan 8.190 nan 0.000 0.436 69 V N 4.116 123.995 119.914 -0.059 0.000 2.383 69 V HA 0.653 4.773 4.120 0.000 0.000 0.275 69 V C 0.235 176.261 176.094 -0.113 0.000 1.036 69 V CA 0.143 62.411 62.300 -0.053 0.000 0.889 69 V CB 1.354 33.157 31.823 -0.032 0.000 0.985 69 V HN 0.918 nan 8.190 nan 0.000 0.459 70 S N 3.821 119.458 115.700 -0.104 0.000 2.541 70 S HA 0.471 4.941 4.470 0.000 0.000 0.271 70 S C 0.546 175.103 174.600 -0.072 0.000 1.133 70 S CA -0.784 57.323 58.200 -0.154 0.000 0.876 70 S CB 1.871 64.909 63.200 -0.271 0.000 1.105 70 S HN 0.703 nan 8.310 nan 0.000 0.470 71 R N 1.078 121.537 120.500 -0.069 0.000 2.280 71 R HA 0.119 4.460 4.340 0.000 0.000 0.207 71 R C 0.115 176.410 176.300 -0.008 0.000 1.043 71 R CA 0.613 56.695 56.100 -0.030 0.000 1.006 71 R CB 0.027 30.309 30.300 -0.029 0.000 0.885 71 R HN 0.421 nan 8.270 nan 0.000 0.467 72 R N 1.623 122.121 120.500 -0.004 0.000 2.196 72 R HA 0.123 4.464 4.340 0.000 0.000 0.340 72 R C -1.765 174.579 176.300 0.073 0.000 1.043 72 R CA -1.594 54.532 56.100 0.044 0.000 0.883 72 R CB 0.747 31.096 30.300 0.082 0.000 1.078 72 R HN -0.020 nan 8.270 nan 0.000 0.462 73 P HA -0.170 nan 4.420 nan 0.000 0.220 73 P C 0.174 177.511 177.300 0.061 0.000 1.148 73 P CA 1.232 64.365 63.100 0.054 0.000 0.803 73 P CB 0.232 31.954 31.700 0.038 0.000 0.782 74 D N -1.531 118.909 120.400 0.067 0.000 2.328 74 D HA -0.039 4.602 4.640 0.000 0.000 0.221 74 D C 0.303 176.641 176.300 0.065 0.000 1.072 74 D CA -0.823 53.206 54.000 0.048 0.000 0.850 74 D CB -1.197 39.622 40.800 0.032 0.000 0.922 74 D HN 0.079 nan 8.370 nan 0.000 0.516 75 F N 2.321 122.252 119.950 -0.031 0.000 2.518 75 F HA 0.257 4.784 4.527 0.000 0.000 0.359 75 F C 0.069 175.829 175.800 -0.066 0.000 1.118 75 F CA -0.662 57.314 58.000 -0.040 0.000 1.287 75 F CB 0.917 39.888 39.000 -0.049 0.000 1.132 75 F HN -0.074 nan 8.300 nan 0.000 0.587 76 V N 3.310 122.686 119.914 -0.897 0.000 2.487 76 V HA 0.894 5.014 4.120 0.000 0.000 0.298 76 V C -0.685 174.936 176.094 -0.789 0.000 1.028 76 V CA -0.621 61.307 62.300 -0.619 0.000 0.860 76 V CB 0.897 32.524 31.823 -0.326 0.000 0.991 76 V HN 1.155 nan 8.190 nan 0.000 0.427 77 A N 3.091 125.619 122.820 -0.487 0.000 2.409 77 A HA 0.695 5.015 4.320 0.000 0.000 0.300 77 A C -0.216 177.249 177.584 -0.199 0.000 1.273 77 A CA -0.502 51.259 52.037 -0.459 0.000 0.774 77 A CB 0.951 19.309 19.000 -1.069 0.000 1.144 77 A HN 1.112 nan 8.150 nan 0.000 0.472 78 E N 1.939 122.194 120.200 0.091 0.000 2.406 78 E HA 0.393 4.743 4.350 0.000 0.000 0.258 78 E C 1.211 177.910 176.600 0.165 0.000 1.043 78 E CA 1.460 57.917 56.400 0.095 0.000 0.929 78 E CB -0.036 29.728 29.700 0.108 0.000 0.969 78 E HN 1.672 nan 8.360 nan 0.000 0.462 79 G N 2.516 111.350 108.800 0.057 0.000 2.141 79 G HA2 -0.080 3.881 3.960 0.000 0.000 0.242 79 G HA3 -0.080 3.881 3.960 0.000 0.000 0.242 79 G C 0.092 175.012 174.900 0.033 0.000 0.982 79 G CA 0.043 45.188 45.100 0.075 0.000 0.662 79 G HN 1.005 nan 8.290 nan 0.000 0.527 80 A N -0.933 121.820 122.820 -0.112 0.000 2.498 80 A HA 0.922 5.242 4.320 0.000 0.000 0.298 80 A C -0.168 177.262 177.584 -0.256 0.000 1.075 80 A CA -0.242 51.659 52.037 -0.227 0.000 0.714 80 A CB 1.369 20.046 19.000 -0.539 0.000 1.299 80 A HN 1.078 nan 8.150 nan 0.000 0.407 81 R N 0.856 121.200 120.500 -0.261 0.000 2.308 81 R HA 0.534 4.874 4.340 0.000 0.000 0.305 81 R C -1.265 174.857 176.300 -0.298 0.000 1.053 81 R CA -0.028 55.864 56.100 -0.346 0.000 0.957 81 R CB 0.684 30.659 30.300 -0.542 0.000 1.022 81 R HN 0.441 nan 8.270 nan 0.000 0.461 82 V N 4.411 124.188 119.914 -0.228 0.000 2.432 82 V HA 0.632 4.752 4.120 0.000 0.000 0.275 82 V C 0.065 176.160 176.094 0.002 0.000 1.043 82 V CA -0.371 61.873 62.300 -0.093 0.000 0.925 82 V CB 1.038 32.858 31.823 -0.005 0.000 0.985 82 V HN 0.939 nan 8.190 nan 0.000 0.466 83 A N 3.501 126.362 122.820 0.067 0.000 2.342 83 A HA 0.708 5.028 4.320 0.000 0.000 0.323 83 A C 1.105 178.740 177.584 0.084 0.000 1.125 83 A CA -0.017 52.132 52.037 0.186 0.000 0.785 83 A CB 1.515 20.666 19.000 0.252 0.000 1.221 83 A HN 0.967 nan 8.150 nan 0.000 0.463 84 G N 0.481 109.328 108.800 0.077 0.000 2.920 84 G HA2 0.368 4.328 3.960 0.000 0.000 0.208 84 G HA3 0.368 4.328 3.960 0.000 0.000 0.208 84 G C 0.496 175.402 174.900 0.010 0.000 1.159 84 G CA 0.991 46.110 45.100 0.032 0.000 0.784 84 G HN 1.676 nan 8.290 nan 0.000 0.535 85 S N -2.046 113.660 115.700 0.009 0.000 2.595 85 S HA 0.300 4.770 4.470 0.000 0.000 0.270 85 S C 0.253 174.846 174.600 -0.012 0.000 1.145 85 S CA -0.574 57.624 58.200 -0.004 0.000 0.825 85 S CB 0.996 64.192 63.200 -0.007 0.000 1.107 85 S HN 0.045 nan 8.310 nan 0.000 0.461 86 L N 1.202 122.412 121.223 -0.021 0.000 2.141 86 L HA 0.135 4.475 4.340 0.000 0.000 0.209 86 L C 2.188 178.986 176.870 -0.120 0.000 1.094 86 L CA 1.972 56.777 54.840 -0.059 0.000 0.763 86 L CB -0.743 41.280 42.059 -0.060 0.000 0.908 86 L HN 0.860 nan 8.230 nan 0.000 0.437 87 E N 0.011 120.156 120.200 -0.092 0.000 2.085 87 E HA -0.191 4.159 4.350 0.000 0.000 0.194 87 E C 2.231 178.761 176.600 -0.116 0.000 0.994 87 E CA 1.493 57.834 56.400 -0.098 0.000 0.801 87 E CB -0.580 29.102 29.700 -0.031 0.000 0.743 87 E HN 0.600 nan 8.360 nan 0.000 0.453 88 A N 0.793 123.550 122.820 -0.105 0.000 1.929 88 A HA 0.037 4.357 4.320 0.000 0.000 0.216 88 A C 2.343 179.819 177.584 -0.179 0.000 1.176 88 A CA 1.574 53.497 52.037 -0.191 0.000 0.628 88 A CB -0.723 18.204 19.000 -0.121 0.000 0.816 88 A HN 0.271 nan 8.150 nan 0.000 0.444 89 A N -0.079 122.741 122.820 -0.001 0.000 1.902 89 A HA -0.060 4.260 4.320 0.000 0.000 0.217 89 A C 2.137 179.751 177.584 0.050 0.000 1.181 89 A CA 1.523 53.627 52.037 0.111 0.000 0.623 89 A CB -0.587 18.453 19.000 0.067 0.000 0.818 89 A HN 0.469 nan 8.150 nan 0.000 0.443 90 L N -0.940 120.253 121.223 -0.050 0.000 2.141 90 L HA -0.143 4.197 4.340 0.000 0.000 0.209 90 L C 3.066 179.902 176.870 -0.057 0.000 1.094 90 L CA 0.827 55.629 54.840 -0.064 0.000 0.763 90 L CB -0.516 41.461 42.059 -0.138 0.000 0.908 90 L HN 0.439 nan 8.230 nan 0.000 0.437 91 A N -0.493 122.255 122.820 -0.119 0.000 1.902 91 A HA -0.240 4.080 4.320 0.000 0.000 0.217 91 A C 1.972 179.493 177.584 -0.104 0.000 1.181 91 A CA 1.487 53.430 52.037 -0.157 0.000 0.623 91 A CB -0.814 18.020 19.000 -0.276 0.000 0.818 91 A HN 0.375 nan 8.150 nan 0.000 0.443 92 Y N -0.158 120.135 120.300 -0.011 0.000 2.497 92 Y HA 0.053 4.603 4.550 0.000 0.000 0.292 92 Y C 2.660 178.564 175.900 0.008 0.000 1.137 92 Y CA 0.102 58.201 58.100 -0.003 0.000 1.285 92 Y CB -0.616 37.840 38.460 -0.005 0.000 0.991 92 Y HN 0.341 nan 8.280 nan 0.000 0.556 93 A N -0.294 122.612 122.820 0.144 0.000 2.119 93 A HA 0.255 4.575 4.320 0.000 0.000 0.217 93 A C 2.255 179.887 177.584 0.080 0.000 1.153 93 A CA 1.125 53.224 52.037 0.102 0.000 0.692 93 A CB -1.147 17.892 19.000 0.066 0.000 0.799 93 A HN 0.529 nan 8.150 nan 0.000 0.458 94 G N -0.185 108.652 108.800 0.063 0.000 2.629 94 G HA2 -0.409 3.551 3.960 0.000 0.000 0.313 94 G HA3 -0.409 3.551 3.960 0.000 0.000 0.313 94 G C 1.291 176.212 174.900 0.036 0.000 1.217 94 G CA 1.806 46.934 45.100 0.046 0.000 0.994 94 G HN 1.628 nan 8.290 nan 0.000 0.549 95 S N 0.723 116.447 115.700 0.040 0.000 2.631 95 S HA 0.263 4.733 4.470 0.000 0.000 0.217 95 S C 0.592 175.221 174.600 0.048 0.000 0.958 95 S CA 1.107 59.328 58.200 0.036 0.000 0.920 95 S CB 0.212 63.431 63.200 0.032 0.000 0.776 95 S HN 0.846 nan 8.310 nan 0.000 0.517 96 D N 3.854 124.293 120.400 0.064 0.000 2.434 96 D HA 0.101 4.741 4.640 0.000 0.000 0.252 96 D C -0.992 175.344 176.300 0.061 0.000 1.185 96 D CA -1.694 52.365 54.000 0.099 0.000 0.886 96 D CB 1.335 42.212 40.800 0.129 0.000 1.148 96 D HN 0.155 nan 8.370 nan 0.000 0.483 97 P HA 0.039 nan 4.420 nan 0.000 0.229 97 P C -0.266 177.000 177.300 -0.057 0.000 1.160 97 P CA 0.309 63.422 63.100 0.021 0.000 0.777 97 P CB 0.465 32.197 31.700 0.052 0.000 0.814 98 A N 0.574 123.324 122.820 -0.117 0.000 3.300 98 A HA 0.464 4.784 4.320 0.000 0.000 0.300 98 A C -2.814 174.463 177.584 -0.511 0.000 1.099 98 A CA -1.265 50.538 52.037 -0.390 0.000 0.846 98 A CB 0.557 19.274 19.000 -0.472 0.000 1.255 98 A HN -0.020 nan 8.150 nan 0.000 0.519 99 P HA 0.306 nan 4.420 nan 0.000 0.274 99 P C -0.951 176.149 177.300 -0.333 0.000 1.231 99 P CA 0.029 63.048 63.100 -0.134 0.000 0.790 99 P CB 0.675 32.351 31.700 -0.040 0.000 0.951 100 W N 0.810 122.140 121.300 0.051 0.000 2.656 100 W HA 0.386 5.046 4.660 0.000 0.000 0.327 100 W C -0.742 175.875 176.519 0.163 0.000 1.041 100 W CA -0.599 56.805 57.345 0.098 0.000 1.229 100 W CB 1.817 31.327 29.460 0.083 0.000 1.397 100 W HN 0.017 nan 8.180 nan 0.000 0.479 101 V N 5.760 125.926 119.914 0.421 0.000 2.432 101 V HA 0.177 4.298 4.120 0.000 0.000 0.275 101 V C 0.662 177.078 176.094 0.538 0.000 1.043 101 V CA -0.378 62.147 62.300 0.375 0.000 0.925 101 V CB 0.948 32.959 31.823 0.313 0.000 0.985 101 V HN 0.615 nan 8.190 nan 0.000 0.466 102 I N 1.961 122.770 120.570 0.399 0.000 4.009 102 I HA 0.792 4.962 4.170 0.000 0.000 0.331 102 I C 0.576 176.823 176.117 0.218 0.000 1.462 102 I CA 0.050 61.628 61.300 0.464 0.000 1.117 102 I CB 0.333 38.651 38.000 0.530 0.000 1.091 102 I HN 0.743 nan 8.210 nan 0.000 0.410 103 G N 0.146 108.811 108.800 -0.226 0.000 2.381 103 G HA2 0.267 4.227 3.960 0.000 0.000 0.672 103 G HA3 0.267 4.227 3.960 0.000 0.000 0.672 103 G C -0.409 174.244 174.900 -0.412 0.000 1.324 103 G CA -0.538 44.175 45.100 -0.645 0.000 0.975 103 G HN 0.492 nan 8.290 nan 0.000 0.593 104 G N -0.965 107.620 108.800 -0.359 0.000 3.075 104 G HA2 0.739 4.699 3.960 0.000 0.000 0.156 104 G HA3 0.739 4.699 3.960 0.000 0.000 0.156 104 G C 1.682 176.328 174.900 -0.424 0.000 1.403 104 G CA 1.346 46.224 45.100 -0.369 0.000 1.033 104 G HN 1.952 nan 8.290 nan 0.000 0.589 105 A N -0.685 122.069 122.820 -0.111 0.000 1.883 105 A HA -0.118 4.203 4.320 0.000 0.000 0.217 105 A C 2.315 179.876 177.584 -0.038 0.000 1.186 105 A CA 2.320 54.355 52.037 -0.004 0.000 0.624 105 A CB -0.779 18.217 19.000 -0.007 0.000 0.822 105 A HN 0.618 nan 8.150 nan 0.000 0.444 106 Q N -1.056 118.702 119.800 -0.070 0.000 2.079 106 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 106 Q C 1.935 177.901 176.000 -0.057 0.000 0.974 106 Q CA 1.228 57.000 55.803 -0.050 0.000 0.840 106 Q CB -0.284 28.422 28.738 -0.052 0.000 0.898 106 Q HN 0.573 nan 8.270 nan 0.000 0.430 107 I N -0.153 120.341 120.570 -0.127 0.000 2.394 107 I HA -0.210 3.960 4.170 0.000 0.000 0.251 107 I C 1.819 177.899 176.117 -0.063 0.000 1.136 107 I CA 1.195 62.424 61.300 -0.119 0.000 1.425 107 I CB -1.082 36.818 38.000 -0.167 0.000 1.079 107 I HN 0.169 nan 8.210 nan 0.000 0.425 108 Y N 0.610 120.909 120.300 -0.002 0.000 2.165 108 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 108 Y C 2.523 178.419 175.900 -0.006 0.000 1.155 108 Y CA 1.037 59.127 58.100 -0.017 0.000 1.164 108 Y CB -1.091 37.270 38.460 -0.166 0.000 0.978 108 Y HN 0.081 nan 8.280 nan 0.000 0.513 109 L N -1.200 120.097 121.223 0.124 0.000 2.083 109 L HA -0.216 4.124 4.340 0.000 0.000 0.209 109 L C 2.328 179.255 176.870 0.094 0.000 1.083 109 L CA 0.825 55.713 54.840 0.080 0.000 0.752 109 L CB -0.630 41.452 42.059 0.038 0.000 0.899 109 L HN 0.234 nan 8.230 nan 0.000 0.433 110 L N -0.017 121.257 121.223 0.086 0.000 2.141 110 L HA -0.100 4.241 4.340 0.000 0.000 0.209 110 L C 2.392 179.369 176.870 0.178 0.000 1.094 110 L CA 1.922 56.822 54.840 0.100 0.000 0.763 110 L CB -0.484 41.609 42.059 0.058 0.000 0.908 110 L HN 0.141 nan 8.230 nan 0.000 0.437 111 A N -1.827 121.110 122.820 0.194 0.000 2.169 111 A HA 0.053 4.373 4.320 0.000 0.000 0.210 111 A C 2.010 179.774 177.584 0.299 0.000 1.168 111 A CA 0.568 52.762 52.037 0.261 0.000 0.813 111 A CB -0.552 18.571 19.000 0.205 0.000 0.861 111 A HN 0.364 nan 8.150 nan 0.000 0.481 112 L N 0.868 122.241 121.223 0.249 0.000 2.043 112 L HA -0.089 4.251 4.340 0.000 0.000 0.212 112 L C -0.889 176.118 176.870 0.228 0.000 1.075 112 L CA 2.449 57.443 54.840 0.257 0.000 0.752 112 L CB -0.994 41.186 42.059 0.202 0.000 0.891 112 L HN 0.182 nan 8.230 nan 0.000 0.432 113 P HA -0.127 nan 4.420 nan 0.000 0.220 113 P C 1.043 178.298 177.300 -0.074 0.000 1.148 113 P CA 1.450 64.545 63.100 -0.009 0.000 0.803 113 P CB -0.190 31.438 31.700 -0.121 0.000 0.782 114 H N -1.295 117.821 119.070 0.076 0.000 2.551 114 H HA 0.307 4.863 4.556 0.000 0.000 0.266 114 H C 0.835 176.202 175.328 0.066 0.000 0.964 114 H CA 0.105 56.184 56.048 0.051 0.000 1.180 114 H CB 0.071 29.859 29.762 0.044 0.000 1.408 114 H HN 0.071 nan 8.280 nan 0.000 0.563 115 A N 1.295 124.267 122.820 0.253 0.000 2.354 115 A HA 0.299 4.619 4.320 0.000 0.000 0.269 115 A C 1.155 178.890 177.584 0.251 0.000 1.109 115 A CA 0.093 52.305 52.037 0.292 0.000 0.800 115 A CB 0.284 19.547 19.000 0.438 0.000 1.045 115 A HN 0.361 nan 8.150 nan 0.000 0.489 116 T N -1.082 113.592 114.554 0.199 0.000 3.058 116 T HA 0.358 4.708 4.350 0.000 0.000 0.278 116 T C 0.366 175.225 174.700 0.266 0.000 0.974 116 T CA -0.119 62.027 62.100 0.076 0.000 0.893 116 T CB -0.054 68.803 68.868 -0.019 0.000 1.138 116 T HN 0.678 nan 8.240 nan 0.000 0.529 117 R N -0.170 120.556 120.500 0.377 0.000 2.604 117 R HA 0.696 5.036 4.340 0.000 0.000 0.281 117 R C -1.956 174.521 176.300 0.296 0.000 1.020 117 R CA -0.543 55.776 56.100 0.365 0.000 0.899 117 R CB 1.850 32.204 30.300 0.090 0.000 1.205 117 R HN 0.271 nan 8.270 nan 0.000 0.450 118 C N 2.447 121.875 119.300 0.213 0.000 2.498 118 C HA 0.522 4.982 4.460 0.000 0.000 0.316 118 C C -0.997 173.994 174.990 0.001 0.000 1.209 118 C CA -0.813 58.209 59.018 0.007 0.000 1.518 118 C CB 1.730 29.261 27.740 -0.349 0.000 2.147 118 C HN 0.666 nan 8.230 nan 0.000 0.483 119 E N 2.219 122.398 120.200 -0.034 0.000 2.145 119 E HA 0.498 4.848 4.350 0.000 0.000 0.262 119 E C -1.178 175.206 176.600 -0.361 0.000 0.883 119 E CA -0.178 56.127 56.400 -0.158 0.000 0.748 119 E CB 1.982 31.602 29.700 -0.133 0.000 1.140 119 E HN 0.453 nan 8.360 nan 0.000 0.417 120 V N 2.657 122.326 119.914 -0.409 0.000 2.487 120 V HA 0.345 4.465 4.120 0.000 0.000 0.298 120 V C 0.145 176.172 176.094 -0.113 0.000 1.028 120 V CA -0.693 61.270 62.300 -0.563 0.000 0.860 120 V CB 2.084 33.460 31.823 -0.745 0.000 0.991 120 V HN 0.522 nan 8.190 nan 0.000 0.427 121 T N 4.387 118.932 114.554 -0.015 0.000 2.767 121 T HA 0.311 4.662 4.350 0.000 0.000 0.288 121 T C -0.184 174.543 174.700 0.045 0.000 0.963 121 T CA -0.179 61.998 62.100 0.128 0.000 1.019 121 T CB 0.913 69.914 68.868 0.222 0.000 0.923 121 T HN 0.777 nan 8.240 nan 0.000 0.468 122 E N 3.485 123.689 120.200 0.006 0.000 2.197 122 E HA 0.333 4.683 4.350 0.000 0.000 0.281 122 E C -0.754 175.867 176.600 0.034 0.000 0.995 122 E CA -0.760 55.666 56.400 0.044 0.000 0.808 122 E CB 0.549 30.329 29.700 0.134 0.000 1.093 122 E HN 0.338 nan 8.360 nan 0.000 0.394 123 I N 3.980 124.498 120.570 -0.087 0.000 2.339 123 I HA 0.137 4.307 4.170 0.000 0.000 0.290 123 I C 0.265 176.336 176.117 -0.076 0.000 0.994 123 I CA -0.448 60.728 61.300 -0.207 0.000 1.191 123 I CB 1.238 38.714 38.000 -0.875 0.000 1.343 123 I HN 0.695 nan 8.210 nan 0.000 0.458 124 E N 7.348 127.541 120.200 -0.013 0.000 1.791 124 E HA 0.316 4.666 4.350 0.000 0.000 0.263 124 E C -1.042 175.471 176.600 -0.145 0.000 1.213 124 E CA 0.009 56.309 56.400 -0.168 0.000 0.991 124 E CB 0.416 29.806 29.700 -0.516 0.000 1.068 124 E HN 0.556 nan 8.360 nan 0.000 0.417 125 I N 2.956 123.466 120.570 -0.101 0.000 2.656 125 I HA 0.171 4.341 4.170 0.000 0.000 0.292 125 I C -1.328 174.788 176.117 -0.003 0.000 1.144 125 I CA -0.914 60.360 61.300 -0.044 0.000 1.038 125 I CB 1.977 39.974 38.000 -0.005 0.000 1.244 125 I HN 0.219 nan 8.210 nan 0.000 0.420 126 D N 8.119 128.523 120.400 0.007 0.000 2.453 126 D HA 0.335 4.975 4.640 0.000 0.000 0.223 126 D C -1.065 175.264 176.300 0.049 0.000 1.183 126 D CA 0.172 54.183 54.000 0.018 0.000 0.933 126 D CB 0.188 40.989 40.800 0.003 0.000 1.038 126 D HN 0.334 nan 8.370 nan 0.000 0.513 127 L N 4.377 125.643 121.223 0.071 0.000 2.305 127 L HA 0.471 4.811 4.340 0.000 0.000 0.284 127 L C 0.403 177.315 176.870 0.070 0.000 1.013 127 L CA -1.083 53.810 54.840 0.089 0.000 0.819 127 L CB 1.395 43.542 42.059 0.147 0.000 1.227 127 L HN 0.020 nan 8.230 nan 0.000 0.417 128 R N 3.469 124.001 120.500 0.054 0.000 2.265 128 R HA 0.311 4.651 4.340 0.000 0.000 0.314 128 R C -0.166 176.162 176.300 0.045 0.000 1.053 128 R CA -0.613 55.513 56.100 0.043 0.000 0.931 128 R CB 0.538 30.857 30.300 0.031 0.000 1.024 128 R HN 0.523 nan 8.270 nan 0.000 0.457 129 R N 1.477 122.003 120.500 0.044 0.000 2.504 129 R HA -0.082 4.258 4.340 0.000 0.000 0.291 129 R C 0.132 176.451 176.300 0.030 0.000 0.974 129 R CA 0.617 56.742 56.100 0.041 0.000 1.077 129 R CB 0.113 30.434 30.300 0.036 0.000 0.926 129 R HN 0.578 nan 8.270 nan 0.000 0.407 130 D N 0.482 120.899 120.400 0.028 0.000 2.272 130 D HA 0.073 4.713 4.640 0.000 0.000 0.247 130 D C 0.266 176.575 176.300 0.014 0.000 0.990 130 D CA -0.671 53.341 54.000 0.019 0.000 0.931 130 D CB 1.230 42.041 40.800 0.017 0.000 1.195 130 D HN 0.316 nan 8.370 nan 0.000 0.477 131 D N 0.733 121.139 120.400 0.010 0.000 2.190 131 D HA -0.139 4.501 4.640 0.000 0.000 0.200 131 D C 0.435 176.737 176.300 0.003 0.000 0.992 131 D CA 1.124 55.127 54.000 0.006 0.000 0.854 131 D CB 0.102 40.904 40.800 0.004 0.000 0.936 131 D HN 0.493 nan 8.370 nan 0.000 0.462 132 D N 0.635 121.037 120.400 0.002 0.000 2.349 132 D HA 0.005 4.645 4.640 0.000 0.000 0.214 132 D C -0.001 176.297 176.300 -0.003 0.000 1.063 132 D CA 0.009 54.007 54.000 -0.002 0.000 0.847 132 D CB 0.253 41.050 40.800 -0.004 0.000 0.933 132 D HN 0.136 nan 8.370 nan 0.000 0.513 133 D N 1.060 121.462 120.400 0.004 0.000 2.372 133 D HA 0.271 4.911 4.640 0.000 0.000 0.243 133 D C 0.310 176.612 176.300 0.003 0.000 1.121 133 D CA 0.024 54.028 54.000 0.006 0.000 0.898 133 D CB 1.119 41.933 40.800 0.024 0.000 1.202 133 D HN -0.034 nan 8.370 nan 0.000 0.428 134 A N 2.387 125.206 122.820 -0.000 0.000 2.366 134 A HA 0.525 4.845 4.320 0.000 0.000 0.272 134 A C -0.231 177.362 177.584 0.015 0.000 1.135 134 A CA -0.403 51.634 52.037 -0.000 0.000 0.804 134 A CB 0.167 19.162 19.000 -0.008 0.000 1.064 134 A HN 0.511 nan 8.150 nan 0.000 0.499 135 L N 1.817 123.040 121.223 -0.000 0.000 2.354 135 L HA 0.671 5.012 4.340 0.000 0.000 0.269 135 L C 0.684 177.501 176.870 -0.088 0.000 1.005 135 L CA -0.864 53.967 54.840 -0.014 0.000 0.819 135 L CB 1.914 43.966 42.059 -0.011 0.000 1.311 135 L HN 0.795 nan 8.230 nan 0.000 0.423 136 A N 3.117 125.840 122.820 -0.161 0.000 2.386 136 A HA 0.567 4.887 4.320 0.000 0.000 0.248 136 A C -2.217 175.138 177.584 -0.381 0.000 1.082 136 A CA -0.895 50.852 52.037 -0.484 0.000 0.789 136 A CB -0.474 18.270 19.000 -0.426 0.000 1.025 136 A HN 0.494 nan 8.150 nan 0.000 0.490 137 P HA 0.398 nan 4.420 nan 0.000 0.274 137 P C -0.592 176.596 177.300 -0.186 0.000 1.237 137 P CA -0.081 62.838 63.100 -0.301 0.000 0.793 137 P CB 0.997 32.509 31.700 -0.313 0.000 0.977 138 A N 3.007 125.781 122.820 -0.077 0.000 2.301 138 A HA 0.518 4.838 4.320 0.000 0.000 0.298 138 A C 0.042 177.615 177.584 -0.017 0.000 1.185 138 A CA -0.736 51.285 52.037 -0.026 0.000 0.830 138 A CB -0.062 18.933 19.000 -0.008 0.000 1.112 138 A HN 0.517 nan 8.150 nan 0.000 0.508 139 L N 2.944 124.141 121.223 -0.045 0.000 2.289 139 L HA 0.323 4.663 4.340 0.000 0.000 0.285 139 L C 0.017 176.897 176.870 0.017 0.000 1.049 139 L CA -0.957 53.829 54.840 -0.089 0.000 0.804 139 L CB 1.326 43.131 42.059 -0.424 0.000 1.195 139 L HN 0.911 nan 8.230 nan 0.000 0.428 140 D N 0.817 121.311 120.400 0.157 0.000 2.447 140 D HA 0.000 4.640 4.640 0.000 0.000 0.265 140 D C 0.384 176.774 176.300 0.151 0.000 1.250 140 D CA -0.534 53.541 54.000 0.124 0.000 1.046 140 D CB 0.540 41.404 40.800 0.106 0.000 1.095 140 D HN 0.569 nan 8.370 nan 0.000 0.555 141 D N -1.756 118.688 120.400 0.073 0.000 2.328 141 D HA -0.099 4.541 4.640 0.000 0.000 0.226 141 D C 1.228 177.541 176.300 0.022 0.000 1.066 141 D CA 0.314 54.342 54.000 0.046 0.000 0.861 141 D CB -0.625 40.190 40.800 0.024 0.000 0.912 141 D HN 0.276 nan 8.370 nan 0.000 0.521 142 S N -1.289 114.401 115.700 -0.015 0.000 2.547 142 S HA -0.054 4.416 4.470 0.000 0.000 0.235 142 S C 0.148 174.568 174.600 -0.300 0.000 0.980 142 S CA -0.488 57.609 58.200 -0.171 0.000 0.941 142 S CB -0.736 62.312 63.200 -0.254 0.000 0.763 142 S HN 0.271 nan 8.310 nan 0.000 0.532 143 W N 1.781 123.025 121.300 -0.092 0.000 2.417 143 W HA 0.596 5.256 4.660 0.000 0.000 0.317 143 W C -0.296 176.190 176.519 -0.055 0.000 1.121 143 W CA -0.853 56.427 57.345 -0.107 0.000 1.208 143 W CB 1.451 30.728 29.460 -0.304 0.000 1.253 143 W HN 0.089 nan 8.180 nan 0.000 0.533 144 V N 1.311 121.402 119.914 0.294 0.000 3.007 144 V HA 1.074 5.195 4.120 0.000 0.000 0.311 144 V C -0.135 176.176 176.094 0.361 0.000 1.120 144 V CA -0.161 62.303 62.300 0.273 0.000 0.980 144 V CB 1.371 33.275 31.823 0.135 0.000 1.033 144 V HN 1.007 nan 8.190 nan 0.000 0.429 145 G N 2.778 111.760 108.800 0.304 0.000 2.564 145 G HA2 0.435 4.395 3.960 0.000 0.000 0.139 145 G HA3 0.435 4.395 3.960 0.000 0.000 0.139 145 G C -1.077 173.889 174.900 0.110 0.000 1.147 145 G CA 0.058 45.271 45.100 0.189 0.000 1.031 145 G HN 1.559 nan 8.290 nan 0.000 0.482 146 E N -0.965 119.233 120.200 -0.003 0.000 2.367 146 E HA 0.710 5.060 4.350 0.000 0.000 0.273 146 E C -1.548 174.973 176.600 -0.133 0.000 0.903 146 E CA -0.784 55.593 56.400 -0.039 0.000 0.764 146 E CB 2.317 31.994 29.700 -0.038 0.000 1.252 146 E HN 0.328 nan 8.360 nan 0.000 0.446 147 T N 1.628 116.110 114.554 -0.119 0.000 2.792 147 T HA 0.545 4.895 4.350 0.000 0.000 0.280 147 T C 0.045 174.580 174.700 -0.276 0.000 0.990 147 T CA -0.399 61.549 62.100 -0.254 0.000 0.960 147 T CB 1.429 70.211 68.868 -0.144 0.000 0.939 147 T HN 0.631 nan 8.240 nan 0.000 0.439 148 G N 1.722 110.312 108.800 -0.350 0.000 2.588 148 G HA2 0.457 4.417 3.960 0.000 0.000 0.281 148 G HA3 0.457 4.417 3.960 0.000 0.000 0.281 148 G C -0.213 174.456 174.900 -0.385 0.000 1.236 148 G CA -0.533 44.398 45.100 -0.282 0.000 0.969 148 G HN 0.532 nan 8.290 nan 0.000 0.504 149 E N -0.896 119.128 120.200 -0.294 0.000 2.374 149 E HA 0.084 4.434 4.350 0.000 0.000 0.260 149 E C -0.524 175.853 176.600 -0.371 0.000 1.101 149 E CA -0.201 56.032 56.400 -0.278 0.000 0.907 149 E CB 0.906 30.523 29.700 -0.139 0.000 1.014 149 E HN 0.438 nan 8.360 nan 0.000 0.427 150 W N 1.485 122.632 121.300 -0.255 0.000 2.210 150 W HA 0.146 4.806 4.660 0.000 0.000 0.330 150 W C 0.070 176.366 176.519 -0.371 0.000 1.334 150 W CA -0.069 57.083 57.345 -0.320 0.000 1.227 150 W CB 0.283 29.614 29.460 -0.215 0.000 1.178 150 W HN 0.180 nan 8.180 nan 0.000 0.560 151 L N 3.467 124.500 121.223 -0.316 0.000 2.362 151 L HA 0.642 4.982 4.340 0.000 0.000 0.271 151 L C 0.216 176.932 176.870 -0.257 0.000 1.002 151 L CA -1.357 53.232 54.840 -0.419 0.000 0.818 151 L CB 1.546 43.108 42.059 -0.829 0.000 1.298 151 L HN 0.452 nan 8.230 nan 0.000 0.420 152 A N 1.759 124.544 122.820 -0.059 0.000 2.404 152 A HA 0.428 4.748 4.320 0.000 0.000 0.273 152 A C 0.270 177.985 177.584 0.219 0.000 1.144 152 A CA -0.036 52.038 52.037 0.060 0.000 0.806 152 A CB 0.551 19.570 19.000 0.032 0.000 1.080 152 A HN 0.648 nan 8.150 nan 0.000 0.509 153 S N 1.641 117.517 115.700 0.295 0.000 2.603 153 S HA 0.174 4.644 4.470 0.000 0.000 0.268 153 S C 1.489 176.150 174.600 0.102 0.000 1.317 153 S CA -0.625 57.705 58.200 0.217 0.000 1.012 153 S CB 0.403 63.666 63.200 0.105 0.000 0.926 153 S HN 0.675 nan 8.310 nan 0.000 0.539 154 R N 1.545 122.084 120.500 0.066 0.000 2.170 154 R HA -0.085 4.255 4.340 0.000 0.000 0.242 154 R C 2.330 178.652 176.300 0.035 0.000 1.145 154 R CA 1.655 57.781 56.100 0.043 0.000 0.984 154 R CB -1.211 29.108 30.300 0.031 0.000 0.869 154 R HN 0.832 nan 8.270 nan 0.000 0.455 155 S N -1.537 114.185 115.700 0.036 0.000 2.489 155 S HA 0.070 4.540 4.470 0.000 0.000 0.228 155 S C 1.467 176.087 174.600 0.032 0.000 0.995 155 S CA 0.795 59.016 58.200 0.035 0.000 0.934 155 S CB 0.453 63.680 63.200 0.045 0.000 0.771 155 S HN 0.465 nan 8.310 nan 0.000 0.522 156 G N 0.516 109.337 108.800 0.034 0.000 2.195 156 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 156 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 156 G C -0.047 174.859 174.900 0.010 0.000 0.990 156 G CA 0.047 45.159 45.100 0.020 0.000 0.639 156 G HN 0.491 nan 8.290 nan 0.000 0.514 157 L N 0.616 121.852 121.223 0.023 0.000 2.421 157 L HA 0.624 4.964 4.340 0.000 0.000 0.263 157 L C 1.173 178.072 176.870 0.048 0.000 1.122 157 L CA -0.860 53.983 54.840 0.005 0.000 0.804 157 L CB 0.681 42.740 42.059 0.001 0.000 1.150 157 L HN 0.095 nan 8.230 nan 0.000 0.457 158 R N 0.676 121.175 120.500 -0.001 0.000 2.598 158 R HA 0.561 4.901 4.340 0.000 0.000 0.279 158 R C -1.443 175.016 176.300 0.265 0.000 0.984 158 R CA -0.632 55.510 56.100 0.070 0.000 0.999 158 R CB 1.774 32.000 30.300 -0.123 0.000 1.114 158 R HN 0.504 nan 8.270 nan 0.000 0.493 159 Y N -1.460 118.942 120.300 0.170 0.000 2.615 159 Y HA 0.645 5.195 4.550 0.000 0.000 0.341 159 Y C -1.048 174.729 175.900 -0.204 0.000 1.089 159 Y CA -1.568 56.559 58.100 0.046 0.000 1.049 159 Y CB 1.352 39.692 38.460 -0.201 0.000 1.296 159 Y HN 0.676 nan 8.280 nan 0.000 0.470 160 R N 0.624 120.766 120.500 -0.597 0.000 2.739 160 R HA 0.710 5.050 4.340 0.000 0.000 0.271 160 R C -2.264 173.511 176.300 -0.875 0.000 1.010 160 R CA -0.778 54.724 56.100 -0.995 0.000 0.897 160 R CB 1.629 31.147 30.300 -1.303 0.000 1.236 160 R HN 0.483 nan 8.270 nan 0.000 0.466 161 F N 1.014 120.683 119.950 -0.468 0.000 2.422 161 F HA 0.450 4.977 4.527 0.000 0.000 0.333 161 F C 0.435 175.858 175.800 -0.629 0.000 1.095 161 F CA -0.455 57.303 58.000 -0.404 0.000 1.038 161 F CB 1.294 40.152 39.000 -0.237 0.000 1.156 161 F HN 0.272 nan 8.300 nan 0.000 0.483 162 H N 1.136 120.086 119.070 -0.201 0.000 2.505 162 H HA 0.445 5.001 4.556 0.000 0.000 0.338 162 H C -0.968 174.011 175.328 -0.581 0.000 1.057 162 H CA -0.629 55.127 56.048 -0.486 0.000 1.202 162 H CB 1.978 31.378 29.762 -0.602 0.000 1.466 162 H HN 0.433 nan 8.280 nan 0.000 0.499 163 S N 3.589 119.002 115.700 -0.479 0.000 2.530 163 S HA 0.447 4.917 4.470 0.000 0.000 0.322 163 S C -1.064 173.346 174.600 -0.316 0.000 1.085 163 S CA -0.648 57.362 58.200 -0.316 0.000 1.096 163 S CB 0.412 63.525 63.200 -0.144 0.000 0.988 163 S HN 0.363 nan 8.310 nan 0.000 0.466 164 Y N 1.116 121.469 120.300 0.088 0.000 2.536 164 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 164 Y C 0.505 176.610 175.900 0.342 0.000 1.000 164 Y CA -1.142 57.081 58.100 0.204 0.000 1.051 164 Y CB 1.520 40.117 38.460 0.228 0.000 1.259 164 Y HN 0.420 nan 8.280 nan 0.000 0.468 165 R N 1.244 122.071 120.500 0.546 0.000 2.808 165 R HA 0.756 5.096 4.340 0.000 0.000 0.272 165 R C -1.139 175.249 176.300 0.147 0.000 0.995 165 R CA -1.345 54.978 56.100 0.372 0.000 0.917 165 R CB 3.459 33.869 30.300 0.184 0.000 1.217 165 R HN 0.879 nan 8.270 nan 0.000 0.471 166 R N 0.497 120.908 120.500 -0.147 0.000 2.774 166 R HA 0.702 5.042 4.340 0.000 0.000 0.272 166 R C -1.477 174.689 176.300 -0.223 0.000 1.000 166 R CA -0.768 55.134 56.100 -0.330 0.000 0.906 166 R CB 1.826 31.647 30.300 -0.799 0.000 1.227 166 R HN 0.567 nan 8.270 nan 0.000 0.468 167 D N 0.000 120.291 120.400 -0.182 0.000 6.856 167 D HA 0.000 4.640 4.640 0.000 0.000 0.175 167 D CA 0.000 53.924 54.000 -0.126 0.000 0.868 167 D CB 0.000 40.734 40.800 -0.110 0.000 0.688 167 D HN 0.000 nan 8.370 nan 0.000 0.683