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 3mlb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.067 0.000 1.302 2 R N 1.854 122.296 120.500 -0.096 0.000 2.484 2 R HA 0.210 4.557 4.340 0.012 0.000 0.293 2 R C -0.134 176.068 176.300 -0.164 0.000 1.023 2 R CA 0.195 56.226 56.100 -0.115 0.000 1.037 2 R CB 0.528 30.755 30.300 -0.121 0.000 0.951 2 R HN 0.388 nan 8.270 nan 0.000 0.418 3 K N 3.962 124.290 120.400 -0.119 0.000 2.284 3 K HA 0.266 4.593 4.320 0.012 0.000 0.287 3 K C -0.330 176.169 176.600 -0.167 0.000 1.081 3 K CA -0.166 56.065 56.287 -0.093 0.000 0.910 3 K CB 0.760 33.186 32.500 -0.123 0.000 1.088 3 K HN 0.301 nan 8.250 nan 0.000 0.478 4 I N 2.496 122.942 120.570 -0.207 0.000 2.447 4 I HA 0.233 4.410 4.170 0.012 0.000 0.287 4 I C 0.672 176.695 176.117 -0.157 0.000 1.023 4 I CA -0.571 60.512 61.300 -0.361 0.000 1.083 4 I CB 1.403 38.889 38.000 -0.857 0.000 1.245 4 I HN 0.641 nan 8.210 nan 0.000 0.434 5 G N 6.741 115.468 108.800 -0.122 0.000 2.476 5 G HA2 0.608 4.575 3.960 0.012 0.000 0.269 5 G HA3 0.608 4.575 3.960 0.012 0.000 0.269 5 G C -0.434 174.422 174.900 -0.073 0.000 1.195 5 G CA -0.318 44.762 45.100 -0.033 0.000 0.843 5 G HN 0.397 nan 8.290 nan 0.000 0.545 6 I N 1.495 122.023 120.570 -0.071 0.000 2.466 6 I HA 0.394 4.571 4.170 0.012 0.000 0.289 6 I C -0.621 175.282 176.117 -0.356 0.000 1.026 6 I CA -0.658 60.563 61.300 -0.132 0.000 1.078 6 I CB 1.754 39.722 38.000 -0.053 0.000 1.249 6 I HN 0.382 nan 8.210 nan 0.000 0.429 7 I N 5.026 125.395 120.570 -0.336 0.000 2.439 7 I HA 0.640 4.817 4.170 0.012 0.000 0.283 7 I C -0.120 175.936 176.117 -0.103 0.000 1.023 7 I CA -0.123 60.976 61.300 -0.335 0.000 1.100 7 I CB 1.504 39.248 38.000 -0.427 0.000 1.238 7 I HN 0.652 nan 8.210 nan 0.000 0.445 8 G N 4.089 112.806 108.800 -0.138 0.000 2.441 8 G HA2 0.850 4.817 3.960 0.012 0.000 0.334 8 G HA3 0.850 4.817 3.960 0.012 0.000 0.334 8 G C -0.520 174.272 174.900 -0.181 0.000 1.161 8 G CA -0.354 44.749 45.100 0.004 0.000 0.935 8 G HN 1.015 nan 8.290 nan 0.000 0.488 9 G N -1.332 107.270 108.800 -0.331 0.000 2.337 9 G HA2 0.463 4.430 3.960 0.012 0.000 0.298 9 G HA3 0.463 4.430 3.960 0.012 0.000 0.298 9 G C 0.517 175.048 174.900 -0.615 0.000 1.335 9 G CA 0.808 45.544 45.100 -0.605 0.000 0.875 9 G HN 1.284 nan 8.290 nan 0.000 0.579 10 T N -2.417 111.860 114.554 -0.461 0.000 3.067 10 T HA 0.283 4.640 4.350 0.012 0.000 0.257 10 T C 1.067 175.710 174.700 -0.096 0.000 1.105 10 T CA 1.046 63.035 62.100 -0.185 0.000 1.104 10 T CB -0.394 68.433 68.868 -0.069 0.000 0.925 10 T HN 1.453 nan 8.240 nan 0.000 0.498 11 F N 1.768 121.669 119.950 -0.081 0.000 2.667 11 F HA -0.121 4.413 4.527 0.013 0.000 0.250 11 F C 0.166 175.975 175.800 0.014 0.000 1.029 11 F CA 0.229 58.142 58.000 -0.143 0.000 0.944 11 F CB -1.743 37.144 39.000 -0.190 0.000 0.994 11 F HN 0.281 nan 8.300 nan 0.000 0.842 12 D N 1.420 121.933 120.400 0.188 0.000 2.772 12 D HA 0.281 4.928 4.640 0.012 0.000 0.326 12 D C -2.612 173.802 176.300 0.191 0.000 1.207 12 D CA -1.520 52.627 54.000 0.245 0.000 0.777 12 D CB 1.053 41.964 40.800 0.185 0.000 1.169 12 D HN 0.066 nan 8.370 nan 0.000 0.506 13 P HA 0.488 nan 4.420 nan 0.000 0.285 13 P C -2.909 174.567 177.300 0.295 0.000 1.285 13 P CA -1.854 61.413 63.100 0.278 0.000 0.854 13 P CB 1.284 33.154 31.700 0.285 0.000 1.180 14 P HA 0.147 nan 4.420 nan 0.000 0.271 14 P C -0.743 176.696 177.300 0.232 0.000 1.218 14 P CA 0.668 63.905 63.100 0.228 0.000 0.780 14 P CB 0.191 31.892 31.700 0.002 0.000 0.901 15 H N -1.696 117.651 119.070 0.463 0.000 2.947 15 H HA 0.320 4.884 4.556 0.013 0.000 0.290 15 H C 0.634 176.045 175.328 0.138 0.000 1.430 15 H CA -0.858 55.254 56.048 0.107 0.000 1.189 15 H CB -0.380 29.393 29.762 0.018 0.000 1.875 15 H HN 0.205 nan 8.280 nan 0.000 0.568 16 Y N -0.068 120.418 120.300 0.311 0.000 2.256 16 Y HA -0.162 4.395 4.550 0.011 0.000 0.288 16 Y C 2.602 178.626 175.900 0.206 0.000 1.155 16 Y CA 0.740 58.952 58.100 0.186 0.000 1.203 16 Y CB -0.162 38.344 38.460 0.077 0.000 0.980 16 Y HN 0.879 nan 8.280 nan 0.000 0.530 17 G N -0.652 108.462 108.800 0.524 0.000 2.418 17 G HA2 -0.263 3.704 3.960 0.012 0.000 0.217 17 G HA3 -0.263 3.704 3.960 0.012 0.000 0.217 17 G C 0.935 176.014 174.900 0.298 0.000 1.158 17 G CA 1.264 46.580 45.100 0.360 0.000 0.771 17 G HN 0.484 nan 8.290 nan 0.000 0.545 18 H N 0.085 119.353 119.070 0.329 0.000 2.321 18 H HA 0.070 4.633 4.556 0.012 0.000 0.300 18 H C 2.656 178.158 175.328 0.290 0.000 1.087 18 H CA 1.086 57.285 56.048 0.252 0.000 1.319 18 H CB -0.115 29.790 29.762 0.239 0.000 1.379 18 H HN 0.220 nan 8.280 nan 0.000 0.501 19 L N 0.159 121.647 121.223 0.442 0.000 2.042 19 L HA -0.202 4.145 4.340 0.012 0.000 0.210 19 L C 2.242 179.335 176.870 0.372 0.000 1.076 19 L CA 0.988 56.085 54.840 0.428 0.000 0.749 19 L CB -0.433 41.880 42.059 0.424 0.000 0.893 19 L HN 0.264 nan 8.230 nan 0.000 0.432 20 L N -0.512 120.876 121.223 0.276 0.000 2.046 20 L HA -0.228 4.119 4.340 0.012 0.000 0.208 20 L C 2.475 179.517 176.870 0.287 0.000 1.077 20 L CA 1.328 56.293 54.840 0.207 0.000 0.747 20 L CB -0.335 41.719 42.059 -0.009 0.000 0.896 20 L HN 0.191 nan 8.230 nan 0.000 0.432 21 I N -0.400 120.340 120.570 0.283 0.000 2.179 21 I HA -0.293 3.884 4.170 0.012 0.000 0.242 21 I C 2.788 179.006 176.117 0.168 0.000 1.088 21 I CA 1.222 62.664 61.300 0.236 0.000 1.357 21 I CB -0.465 37.663 38.000 0.213 0.000 1.051 21 I HN 0.201 nan 8.210 nan 0.000 0.409 22 A N 0.685 123.565 122.820 0.100 0.000 1.883 22 A HA -0.275 4.052 4.320 0.012 0.000 0.217 22 A C 2.082 179.805 177.584 0.232 0.000 1.186 22 A CA 2.364 54.376 52.037 -0.041 0.000 0.624 22 A CB -0.850 17.857 19.000 -0.489 0.000 0.822 22 A HN 0.427 nan 8.150 nan 0.000 0.444 23 N N -0.457 118.501 118.700 0.431 0.000 2.120 23 N HA -0.166 4.581 4.740 0.012 0.000 0.188 23 N C 1.723 177.477 175.510 0.406 0.000 1.024 23 N CA 1.724 55.082 53.050 0.513 0.000 0.852 23 N CB -0.269 38.527 38.487 0.515 0.000 1.003 23 N HN 0.549 nan 8.380 nan 0.000 0.424 24 E N -0.404 119.996 120.200 0.333 0.000 2.110 24 E HA -0.051 4.306 4.350 0.012 0.000 0.193 24 E C 1.815 178.540 176.600 0.209 0.000 0.988 24 E CA 0.727 57.297 56.400 0.284 0.000 0.804 24 E CB -0.110 29.740 29.700 0.250 0.000 0.745 24 E HN 0.134 nan 8.360 nan 0.000 0.458 25 V N 0.262 120.277 119.914 0.169 0.000 2.379 25 V HA -0.217 3.910 4.120 0.012 0.000 0.245 25 V C 1.995 178.124 176.094 0.058 0.000 1.044 25 V CA 1.888 64.245 62.300 0.094 0.000 1.036 25 V CB -0.730 31.132 31.823 0.065 0.000 0.664 25 V HN 0.409 nan 8.190 nan 0.000 0.453 26 Y N 0.703 120.979 120.300 -0.040 0.000 2.081 26 Y HA -0.331 4.225 4.550 0.010 0.000 0.280 26 Y C 2.775 178.542 175.900 -0.222 0.000 1.163 26 Y CA 2.375 60.378 58.100 -0.162 0.000 1.135 26 Y CB -0.311 38.027 38.460 -0.203 0.000 0.970 26 Y HN 0.337 nan 8.280 nan 0.000 0.498 27 H N -0.551 118.496 119.070 -0.038 0.000 2.363 27 H HA 0.003 4.566 4.556 0.013 0.000 0.301 27 H C 2.377 177.628 175.328 -0.129 0.000 1.074 27 H CA 1.175 57.136 56.048 -0.145 0.000 1.354 27 H CB -0.716 29.063 29.762 0.029 0.000 1.397 27 H HN 0.532 nan 8.280 nan 0.000 0.516 28 A N 0.962 123.817 122.820 0.059 0.000 1.933 28 A HA -0.063 4.265 4.320 0.012 0.000 0.218 28 A C 2.341 179.895 177.584 -0.049 0.000 1.175 28 A CA 1.081 53.128 52.037 0.018 0.000 0.628 28 A CB -0.522 18.504 19.000 0.043 0.000 0.814 28 A HN 0.305 nan 8.150 nan 0.000 0.444 29 L N -1.520 119.637 121.223 -0.109 0.000 2.693 29 L HA 0.150 4.497 4.340 0.012 0.000 0.235 29 L C 0.528 177.259 176.870 -0.232 0.000 1.127 29 L CA 0.081 54.822 54.840 -0.166 0.000 0.914 29 L CB -0.196 41.731 42.059 -0.220 0.000 1.193 29 L HN 0.454 nan 8.230 nan 0.000 0.502 30 N N 1.759 120.293 118.700 -0.278 0.000 2.714 30 N HA -0.192 4.555 4.740 0.012 0.000 0.253 30 N C -0.384 174.900 175.510 -0.376 0.000 1.024 30 N CA 0.495 53.335 53.050 -0.351 0.000 0.726 30 N CB -1.212 37.147 38.487 -0.214 0.000 0.908 30 N HN 0.286 nan 8.380 nan 0.000 0.542 31 L N 0.050 121.002 121.223 -0.452 0.000 2.466 31 L HA 0.146 4.493 4.340 0.012 0.000 0.257 31 L C 1.953 178.699 176.870 -0.206 0.000 1.189 31 L CA -0.170 54.495 54.840 -0.291 0.000 0.813 31 L CB 0.412 42.371 42.059 -0.166 0.000 1.118 31 L HN 0.357 nan 8.230 nan 0.000 0.471 32 E N 0.377 120.540 120.200 -0.061 0.000 2.076 32 E HA -0.015 4.342 4.350 0.012 0.000 0.190 32 E C -0.137 176.607 176.600 0.240 0.000 0.979 32 E CA 0.871 57.303 56.400 0.053 0.000 0.807 32 E CB 0.514 30.221 29.700 0.011 0.000 0.761 32 E HN 0.651 nan 8.360 nan 0.000 0.454 33 E N -0.626 119.696 120.200 0.204 0.000 2.430 33 E HA 0.360 4.717 4.350 0.012 0.000 0.279 33 E C -1.712 175.020 176.600 0.221 0.000 1.003 33 E CA -0.735 55.841 56.400 0.293 0.000 0.801 33 E CB 2.684 32.563 29.700 0.299 0.000 1.313 33 E HN -0.111 nan 8.360 nan 0.000 0.459 34 V N 1.500 121.620 119.914 0.344 0.000 2.448 34 V HA 0.342 4.469 4.120 0.012 0.000 0.295 34 V C -1.141 175.160 176.094 0.344 0.000 1.025 34 V CA -0.753 61.653 62.300 0.175 0.000 0.859 34 V CB 0.920 32.761 31.823 0.030 0.000 0.988 34 V HN 0.534 nan 8.190 nan 0.000 0.431 35 W N 4.144 125.450 121.300 0.010 0.000 2.335 35 W HA 0.563 5.228 4.660 0.008 0.000 0.307 35 W C -0.338 176.133 176.519 -0.081 0.000 1.117 35 W CA -1.779 55.589 57.345 0.039 0.000 1.228 35 W CB 0.534 30.025 29.460 0.053 0.000 1.240 35 W HN 0.359 nan 8.180 nan 0.000 0.468 36 F N 4.015 123.984 119.950 0.031 0.000 2.467 36 F HA 0.194 4.727 4.527 0.010 0.000 0.362 36 F C 0.438 176.242 175.800 0.008 0.000 1.090 36 F CA -0.522 57.408 58.000 -0.117 0.000 1.202 36 F CB 0.466 39.188 39.000 -0.464 0.000 1.113 36 F HN -0.046 nan 8.300 nan 0.000 0.541 37 L N 7.688 129.071 121.223 0.266 0.000 2.387 37 L HA 0.492 4.839 4.340 0.012 0.000 0.259 37 L C -2.442 174.630 176.870 0.336 0.000 1.050 37 L CA -2.323 52.666 54.840 0.248 0.000 0.922 37 L CB 0.357 42.538 42.059 0.203 0.000 1.280 37 L HN 0.201 nan 8.230 nan 0.000 0.449 38 P HA 0.079 nan 4.420 nan 0.000 0.267 38 P C -0.856 176.535 177.300 0.152 0.000 1.209 38 P CA 0.205 63.498 63.100 0.322 0.000 0.763 38 P CB 0.390 32.219 31.700 0.214 0.000 0.816 39 N N 1.773 120.524 118.700 0.085 0.000 2.467 39 N HA 0.160 4.907 4.740 0.012 0.000 0.262 39 N C 0.315 175.836 175.510 0.018 0.000 1.234 39 N CA -0.536 52.532 53.050 0.030 0.000 0.952 39 N CB 0.360 38.835 38.487 -0.020 0.000 1.158 39 N HN 0.422 nan 8.380 nan 0.000 0.463 40 Q N 1.286 121.084 119.800 -0.002 0.000 2.306 40 Q HA 0.421 4.768 4.340 0.012 0.000 0.241 40 Q C -1.228 174.756 176.000 -0.026 0.000 0.948 40 Q CA 0.064 55.859 55.803 -0.012 0.000 0.886 40 Q CB 0.721 29.444 28.738 -0.025 0.000 1.227 40 Q HN 0.454 nan 8.270 nan 0.000 0.457 41 I N 4.745 125.304 120.570 -0.019 0.000 2.436 41 I HA 0.400 4.577 4.170 0.012 0.000 0.289 41 I C -2.099 174.001 176.117 -0.028 0.000 1.010 41 I CA -2.449 58.837 61.300 -0.024 0.000 1.098 41 I CB 1.907 39.906 38.000 -0.002 0.000 1.266 41 I HN 0.597 nan 8.210 nan 0.000 0.434 42 P HA 0.224 nan 4.420 nan 0.000 0.272 42 P C -2.488 174.795 177.300 -0.028 0.000 1.223 42 P CA -1.028 62.044 63.100 -0.046 0.000 0.784 42 P CB -0.280 31.380 31.700 -0.067 0.000 0.923 43 P HA -0.030 nan 4.420 nan 0.000 0.266 43 P C 0.117 177.435 177.300 0.030 0.000 1.195 43 P CA 0.418 63.529 63.100 0.018 0.000 0.768 43 P CB 0.151 31.860 31.700 0.015 0.000 0.838 44 H N 2.364 121.430 119.070 -0.008 0.000 2.929 44 H HA -0.025 4.538 4.556 0.012 0.000 0.358 44 H C 1.023 176.348 175.328 -0.007 0.000 1.111 44 H CA 0.744 56.789 56.048 -0.004 0.000 1.409 44 H CB 0.967 30.730 29.762 0.001 0.000 1.373 44 H HN 0.210 nan 8.280 nan 0.000 0.610 45 K N 1.573 121.959 120.400 -0.023 0.000 2.211 45 K HA 0.018 4.345 4.320 0.012 0.000 0.201 45 K C 0.557 177.259 176.600 0.171 0.000 1.052 45 K CA 1.069 57.383 56.287 0.045 0.000 0.973 45 K CB 0.486 32.951 32.500 -0.058 0.000 0.766 45 K HN 0.593 nan 8.250 nan 0.000 0.466 46 Q N -1.047 118.996 119.800 0.404 0.000 2.333 46 Q HA 0.282 4.629 4.340 0.012 0.000 0.365 46 Q C -0.216 175.818 176.000 0.057 0.000 0.882 46 Q CA 0.110 56.030 55.803 0.195 0.000 1.124 46 Q CB 1.300 30.134 28.738 0.159 0.000 1.345 46 Q HN 0.315 nan 8.270 nan 0.000 0.409 47 G N 1.230 110.043 108.800 0.023 0.000 2.153 47 G HA2 -0.275 3.693 3.960 0.012 0.000 0.252 47 G HA3 -0.275 3.693 3.960 0.012 0.000 0.252 47 G C 0.237 174.983 174.900 -0.257 0.000 0.994 47 G CA 0.119 45.166 45.100 -0.087 0.000 0.698 47 G HN 0.190 nan 8.290 nan 0.000 0.521 48 R N -0.477 119.601 120.500 -0.703 0.000 2.606 48 R HA 0.454 4.801 4.340 0.012 0.000 0.249 48 R C 0.025 176.031 176.300 -0.490 0.000 1.127 48 R CA -0.986 54.655 56.100 -0.765 0.000 1.133 48 R CB 0.076 29.770 30.300 -1.010 0.000 1.243 48 R HN 0.170 nan 8.270 nan 0.000 0.558 49 N N 0.987 119.564 118.700 -0.205 0.000 2.514 49 N HA 0.294 5.041 4.740 0.012 0.000 0.277 49 N C -0.162 175.407 175.510 0.098 0.000 1.126 49 N CA -0.262 52.770 53.050 -0.030 0.000 0.978 49 N CB 0.694 39.173 38.487 -0.014 0.000 1.106 49 N HN 0.439 nan 8.380 nan 0.000 0.461 50 I N -2.196 118.431 120.570 0.095 0.000 2.530 50 I HA 0.538 4.715 4.170 0.012 0.000 0.297 50 I C -0.370 175.776 176.117 0.050 0.000 1.011 50 I CA -0.768 60.593 61.300 0.101 0.000 1.107 50 I CB 1.829 39.885 38.000 0.093 0.000 1.285 50 I HN 0.157 nan 8.210 nan 0.000 0.436 51 T N 4.176 118.763 114.554 0.055 0.000 2.888 51 T HA 0.155 4.512 4.350 0.012 0.000 0.301 51 T C 0.647 175.356 174.700 0.015 0.000 1.001 51 T CA -0.237 61.867 62.100 0.007 0.000 1.147 51 T CB 0.438 69.325 68.868 0.032 0.000 0.931 51 T HN 0.836 nan 8.240 nan 0.000 0.541 52 S N 2.478 118.175 115.700 -0.004 0.000 2.576 52 S HA 0.084 4.561 4.470 0.012 0.000 0.272 52 S C 1.592 176.200 174.600 0.013 0.000 1.352 52 S CA -0.916 57.286 58.200 0.004 0.000 1.021 52 S CB 0.517 63.715 63.200 -0.004 0.000 0.887 52 S HN 0.399 nan 8.310 nan 0.000 0.542 53 V N 2.383 122.303 119.914 0.010 0.000 2.287 53 V HA -0.208 3.919 4.120 0.012 0.000 0.248 53 V C 2.585 178.679 176.094 0.002 0.000 1.053 53 V CA 2.525 64.830 62.300 0.009 0.000 1.027 53 V CB -1.364 30.461 31.823 0.003 0.000 0.646 53 V HN 0.921 nan 8.190 nan 0.000 0.447 54 E N 0.103 120.303 120.200 0.000 0.000 2.085 54 E HA -0.173 4.184 4.350 0.012 0.000 0.194 54 E C 2.383 178.984 176.600 0.002 0.000 0.994 54 E CA 1.666 58.065 56.400 -0.002 0.000 0.801 54 E CB -0.463 29.241 29.700 0.007 0.000 0.743 54 E HN 0.479 nan 8.360 nan 0.000 0.453 55 S N 0.056 115.772 115.700 0.028 0.000 2.371 55 S HA -0.052 4.425 4.470 0.012 0.000 0.224 55 S C 1.826 176.420 174.600 -0.010 0.000 1.029 55 S CA 0.820 59.059 58.200 0.066 0.000 0.978 55 S CB -0.074 63.174 63.200 0.080 0.000 0.833 55 S HN 0.183 nan 8.310 nan 0.000 0.466 56 R N 0.378 120.883 120.500 0.008 0.000 2.092 56 R HA -0.000 4.347 4.340 0.012 0.000 0.231 56 R C 2.266 178.543 176.300 -0.039 0.000 1.119 56 R CA 0.943 57.056 56.100 0.022 0.000 0.970 56 R CB -0.507 29.834 30.300 0.069 0.000 0.864 56 R HN 0.268 nan 8.270 nan 0.000 0.440 57 L N 1.265 122.456 121.223 -0.053 0.000 2.027 57 L HA -0.183 4.164 4.340 0.012 0.000 0.206 57 L C 2.383 179.154 176.870 -0.166 0.000 1.074 57 L CA 1.842 56.628 54.840 -0.090 0.000 0.745 57 L CB -0.566 41.454 42.059 -0.065 0.000 0.898 57 L HN 0.032 nan 8.230 nan 0.000 0.433 58 Q N -0.474 119.200 119.800 -0.209 0.000 2.084 58 Q HA -0.209 4.138 4.340 0.012 0.000 0.202 58 Q C 2.131 177.845 176.000 -0.476 0.000 0.978 58 Q CA 2.280 57.876 55.803 -0.344 0.000 0.844 58 Q CB -0.371 28.123 28.738 -0.407 0.000 0.898 58 Q HN 0.579 nan 8.270 nan 0.000 0.426 59 M N -0.785 118.517 119.600 -0.496 0.000 2.108 59 M HA -0.178 4.309 4.480 0.012 0.000 0.261 59 M C 1.891 178.032 176.300 -0.265 0.000 1.066 59 M CA 1.188 56.266 55.300 -0.370 0.000 1.107 59 M CB -0.354 32.141 32.600 -0.175 0.000 1.356 59 M HN 0.294 nan 8.290 nan 0.000 0.406 60 L N 0.618 121.689 121.223 -0.254 0.000 2.046 60 L HA -0.161 4.186 4.340 0.012 0.000 0.208 60 L C 2.376 179.038 176.870 -0.347 0.000 1.077 60 L CA 1.868 56.502 54.840 -0.344 0.000 0.747 60 L CB -0.715 41.130 42.059 -0.357 0.000 0.896 60 L HN 0.201 nan 8.230 nan 0.000 0.432 61 E N -0.175 119.861 120.200 -0.273 0.000 2.033 61 E HA -0.253 4.104 4.350 0.012 0.000 0.199 61 E C 2.276 178.749 176.600 -0.211 0.000 1.011 61 E CA 1.876 58.139 56.400 -0.227 0.000 0.815 61 E CB -0.617 28.968 29.700 -0.190 0.000 0.755 61 E HN 0.500 nan 8.360 nan 0.000 0.451 62 L N 0.374 121.469 121.223 -0.214 0.000 2.081 62 L HA -0.219 4.129 4.340 0.012 0.000 0.212 62 L C 2.498 179.279 176.870 -0.147 0.000 1.080 62 L CA 1.329 56.070 54.840 -0.166 0.000 0.754 62 L CB -0.509 41.445 42.059 -0.175 0.000 0.893 62 L HN 0.081 nan 8.230 nan 0.000 0.433 63 A N -0.467 122.238 122.820 -0.190 0.000 2.014 63 A HA -0.123 4.204 4.320 0.012 0.000 0.218 63 A C 2.319 179.800 177.584 -0.172 0.000 1.163 63 A CA 1.843 53.779 52.037 -0.167 0.000 0.652 63 A CB -0.508 18.363 19.000 -0.214 0.000 0.808 63 A HN 0.520 nan 8.150 nan 0.000 0.449 64 T N -2.221 112.186 114.554 -0.246 0.000 3.000 64 T HA 0.036 4.393 4.350 0.012 0.000 0.248 64 T C 1.573 176.196 174.700 -0.128 0.000 1.034 64 T CA 0.747 62.725 62.100 -0.202 0.000 1.060 64 T CB -0.351 68.274 68.868 -0.404 0.000 0.983 64 T HN 0.669 nan 8.240 nan 0.000 0.482 65 E N 2.766 122.883 120.200 -0.138 0.000 2.200 65 E HA -0.308 4.049 4.350 0.012 0.000 0.211 65 E C 2.132 178.667 176.600 -0.109 0.000 1.048 65 E CA 1.808 58.141 56.400 -0.112 0.000 0.851 65 E CB -0.859 28.781 29.700 -0.100 0.000 0.747 65 E HN 0.641 nan 8.360 nan 0.000 0.462 66 A N 0.694 123.447 122.820 -0.110 0.000 2.123 66 A HA -0.007 4.320 4.320 0.012 0.000 0.214 66 A C 1.112 178.581 177.584 -0.192 0.000 1.152 66 A CA 0.691 52.658 52.037 -0.117 0.000 0.728 66 A CB -0.036 18.915 19.000 -0.082 0.000 0.814 66 A HN 0.252 nan 8.150 nan 0.000 0.464 67 E N 0.463 120.493 120.200 -0.284 0.000 2.055 67 E HA 0.307 4.664 4.350 0.012 0.000 0.274 67 E C 0.481 176.754 176.600 -0.545 0.000 0.949 67 E CA -0.218 55.840 56.400 -0.569 0.000 0.775 67 E CB 0.414 29.541 29.700 -0.955 0.000 1.097 67 E HN 0.407 nan 8.360 nan 0.000 0.404 68 E N 2.597 122.551 120.200 -0.411 0.000 2.171 68 E HA -0.245 4.112 4.350 0.012 0.000 0.197 68 E C 1.013 177.511 176.600 -0.169 0.000 0.997 68 E CA 1.291 57.564 56.400 -0.212 0.000 0.810 68 E CB -0.134 29.505 29.700 -0.102 0.000 0.738 68 E HN 0.703 nan 8.360 nan 0.000 0.467 69 H N -1.494 117.425 119.070 -0.253 0.000 2.526 69 H HA 0.164 4.727 4.556 0.011 0.000 0.274 69 H C 0.145 175.503 175.328 0.050 0.000 0.999 69 H CA -0.254 55.675 56.048 -0.200 0.000 1.157 69 H CB -0.219 29.246 29.762 -0.496 0.000 1.407 69 H HN 0.030 nan 8.280 nan 0.000 0.568 70 F N 1.319 121.232 119.950 -0.061 0.000 2.458 70 F HA 0.462 4.995 4.527 0.010 0.000 0.330 70 F C 0.219 176.076 175.800 0.094 0.000 1.082 70 F CA -1.101 56.968 58.000 0.115 0.000 0.995 70 F CB 2.137 41.171 39.000 0.056 0.000 1.170 70 F HN 0.030 nan 8.300 nan 0.000 0.478 71 S N 1.801 117.732 115.700 0.386 0.000 2.671 71 S HA 0.606 5.083 4.470 0.012 0.000 0.277 71 S C -1.049 173.593 174.600 0.069 0.000 1.165 71 S CA -0.743 57.529 58.200 0.119 0.000 0.822 71 S CB 2.354 65.543 63.200 -0.018 0.000 1.150 71 S HN 0.374 nan 8.310 nan 0.000 0.479 72 I N 1.221 121.734 120.570 -0.095 0.000 2.378 72 I HA 0.392 4.569 4.170 0.012 0.000 0.291 72 I C -0.477 175.526 176.117 -0.191 0.000 0.992 72 I CA -0.474 60.771 61.300 -0.093 0.000 1.154 72 I CB 1.348 39.274 38.000 -0.124 0.000 1.315 72 I HN 0.545 nan 8.210 nan 0.000 0.448 73 C N 7.401 126.632 119.300 -0.115 0.000 2.273 73 C HA 0.442 4.909 4.460 0.012 0.000 0.328 73 C C 1.136 176.109 174.990 -0.029 0.000 1.275 73 C CA -0.482 58.447 59.018 -0.148 0.000 1.704 73 C CB -0.363 27.379 27.740 0.004 0.000 2.326 73 C HN 0.835 nan 8.230 nan 0.000 0.517 74 L N 4.279 125.475 121.223 -0.045 0.000 2.653 74 L HA 0.166 4.513 4.340 0.012 0.000 0.231 74 L C 2.083 178.963 176.870 0.017 0.000 1.153 74 L CA 0.095 54.928 54.840 -0.011 0.000 0.933 74 L CB -0.441 41.600 42.059 -0.030 0.000 1.175 74 L HN 0.765 nan 8.230 nan 0.000 0.473 75 E N 1.418 121.643 120.200 0.041 0.000 2.085 75 E HA -0.239 4.118 4.350 0.012 0.000 0.194 75 E C 1.838 178.462 176.600 0.040 0.000 0.994 75 E CA 1.718 58.150 56.400 0.053 0.000 0.801 75 E CB 0.196 29.948 29.700 0.086 0.000 0.743 75 E HN 0.480 nan 8.360 nan 0.000 0.453 76 E N -0.723 119.506 120.200 0.048 0.000 2.122 76 E HA -0.069 4.288 4.350 0.012 0.000 0.190 76 E C 1.966 178.578 176.600 0.020 0.000 0.977 76 E CA 0.396 56.816 56.400 0.034 0.000 0.820 76 E CB -0.060 29.669 29.700 0.048 0.000 0.770 76 E HN 0.180 nan 8.360 nan 0.000 0.462 77 L N 1.442 122.682 121.223 0.027 0.000 2.201 77 L HA -0.111 4.236 4.340 0.012 0.000 0.212 77 L C 2.265 179.138 176.870 0.005 0.000 1.105 77 L CA 1.566 56.416 54.840 0.018 0.000 0.775 77 L CB -0.285 41.787 42.059 0.022 0.000 0.913 77 L HN 0.041 nan 8.230 nan 0.000 0.440 78 S N -1.673 114.030 115.700 0.004 0.000 2.527 78 S HA 0.057 4.534 4.470 0.012 0.000 0.222 78 S C 1.100 175.697 174.600 -0.005 0.000 0.985 78 S CA -0.267 57.931 58.200 -0.002 0.000 0.921 78 S CB -0.279 62.920 63.200 -0.002 0.000 0.772 78 S HN 0.346 nan 8.310 nan 0.000 0.529 79 R N 1.123 121.619 120.500 -0.006 0.000 2.577 79 R HA 0.385 4.732 4.340 0.012 0.000 0.269 79 R C 0.888 177.176 176.300 -0.019 0.000 1.084 79 R CA -0.423 55.669 56.100 -0.013 0.000 1.163 79 R CB 0.528 30.817 30.300 -0.018 0.000 1.100 79 R HN 0.187 nan 8.270 nan 0.000 0.547 80 K N 0.346 120.731 120.400 -0.024 0.000 2.062 80 K HA 0.005 4.332 4.320 0.012 0.000 0.205 80 K C 1.164 177.743 176.600 -0.035 0.000 1.051 80 K CA 1.149 57.421 56.287 -0.025 0.000 0.941 80 K CB 0.101 32.586 32.500 -0.025 0.000 0.719 80 K HN 0.683 nan 8.250 nan 0.000 0.440 81 G N 0.909 109.679 108.800 -0.049 0.000 2.788 81 G HA2 0.432 4.399 3.960 0.012 0.000 0.293 81 G HA3 0.432 4.399 3.960 0.012 0.000 0.293 81 G C -2.865 171.983 174.900 -0.087 0.000 1.305 81 G CA -1.438 43.620 45.100 -0.070 0.000 1.005 81 G HN -0.181 nan 8.290 nan 0.000 0.496 82 P HA 0.297 nan 4.420 nan 0.000 0.271 82 P C -0.475 176.710 177.300 -0.191 0.000 1.233 82 P CA -0.063 62.954 63.100 -0.139 0.000 0.789 82 P CB 0.922 32.521 31.700 -0.169 0.000 0.951 83 S N -0.128 115.473 115.700 -0.166 0.000 2.526 83 S HA 0.428 4.905 4.470 0.012 0.000 0.293 83 S C -0.905 173.608 174.600 -0.145 0.000 1.092 83 S CA -0.442 57.662 58.200 -0.159 0.000 0.980 83 S CB 0.486 63.662 63.200 -0.039 0.000 1.048 83 S HN 0.243 nan 8.310 nan 0.000 0.483 84 Y N 1.187 121.477 120.300 -0.018 0.000 2.411 84 Y HA 0.025 4.582 4.550 0.011 0.000 0.333 84 Y C 2.219 178.166 175.900 0.080 0.000 1.186 84 Y CA -0.086 58.034 58.100 0.034 0.000 1.381 84 Y CB 0.432 38.968 38.460 0.128 0.000 1.273 84 Y HN 0.690 nan 8.280 nan 0.000 0.546 85 T N 2.083 116.771 114.554 0.222 0.000 2.759 85 T HA -0.308 4.049 4.350 0.012 0.000 0.269 85 T C 1.561 176.324 174.700 0.105 0.000 1.042 85 T CA 1.781 63.941 62.100 0.100 0.000 1.140 85 T CB -0.486 68.373 68.868 -0.015 0.000 0.864 85 T HN 0.763 nan 8.240 nan 0.000 0.455 86 Y N 2.445 122.832 120.300 0.144 0.000 2.081 86 Y HA -0.255 4.303 4.550 0.014 0.000 0.280 86 Y C 2.154 178.118 175.900 0.105 0.000 1.163 86 Y CA 1.843 59.999 58.100 0.092 0.000 1.135 86 Y CB -0.398 38.113 38.460 0.085 0.000 0.970 86 Y HN 0.156 nan 8.280 nan 0.000 0.498 87 D N -0.670 119.838 120.400 0.179 0.000 2.117 87 D HA -0.166 4.481 4.640 0.012 0.000 0.197 87 D C 2.114 178.370 176.300 -0.073 0.000 0.987 87 D CA 2.039 56.061 54.000 0.037 0.000 0.829 87 D CB -0.523 40.408 40.800 0.219 0.000 0.961 87 D HN 0.421 nan 8.370 nan 0.000 0.460 88 T N 1.253 115.796 114.554 -0.019 0.000 2.684 88 T HA -0.139 4.219 4.350 0.012 0.000 0.267 88 T C 1.918 176.552 174.700 -0.110 0.000 1.036 88 T CA 1.068 63.150 62.100 -0.029 0.000 1.148 88 T CB -0.060 68.824 68.868 0.027 0.000 0.863 88 T HN 0.058 nan 8.240 nan 0.000 0.436 89 M N 0.637 120.122 119.600 -0.192 0.000 2.229 89 M HA 0.117 4.604 4.480 0.012 0.000 0.264 89 M C 2.228 178.363 176.300 -0.275 0.000 1.063 89 M CA 0.772 55.895 55.300 -0.295 0.000 1.114 89 M CB -1.513 30.896 32.600 -0.319 0.000 1.387 89 M HN 0.196 nan 8.290 nan 0.000 0.420 90 L N 0.910 121.920 121.223 -0.355 0.000 2.012 90 L HA -0.192 4.156 4.340 0.012 0.000 0.210 90 L C 2.428 179.224 176.870 -0.123 0.000 1.073 90 L CA 1.954 56.615 54.840 -0.298 0.000 0.748 90 L CB -0.811 40.982 42.059 -0.443 0.000 0.891 90 L HN 0.243 nan 8.230 nan 0.000 0.431 91 Q N -0.322 119.421 119.800 -0.094 0.000 2.050 91 Q HA -0.155 4.192 4.340 0.012 0.000 0.202 91 Q C 2.370 178.397 176.000 0.045 0.000 0.980 91 Q CA 2.030 57.823 55.803 -0.017 0.000 0.840 91 Q CB -0.522 28.215 28.738 -0.003 0.000 0.898 91 Q HN 0.571 nan 8.270 nan 0.000 0.424 92 L N 0.042 121.290 121.223 0.042 0.000 2.141 92 L HA -0.152 4.196 4.340 0.012 0.000 0.209 92 L C 2.328 179.416 176.870 0.363 0.000 1.094 92 L CA 1.245 56.215 54.840 0.216 0.000 0.763 92 L CB -0.658 41.371 42.059 -0.051 0.000 0.908 92 L HN 0.183 nan 8.230 nan 0.000 0.437 93 T N -0.453 114.216 114.554 0.192 0.000 2.788 93 T HA -0.156 4.201 4.350 0.012 0.000 0.268 93 T C 1.930 176.735 174.700 0.175 0.000 1.044 93 T CA 1.106 63.364 62.100 0.263 0.000 1.139 93 T CB -0.024 68.919 68.868 0.126 0.000 0.867 93 T HN 0.294 nan 8.240 nan 0.000 0.454 94 K N 0.963 121.421 120.400 0.096 0.000 2.025 94 K HA -0.015 4.313 4.320 0.012 0.000 0.207 94 K C 2.374 178.988 176.600 0.023 0.000 1.049 94 K CA 1.059 57.375 56.287 0.048 0.000 0.933 94 K CB -0.092 32.417 32.500 0.016 0.000 0.714 94 K HN 0.229 nan 8.250 nan 0.000 0.438 95 K N -0.329 120.075 120.400 0.007 0.000 2.217 95 K HA -0.072 4.255 4.320 0.012 0.000 0.202 95 K C -0.025 176.338 176.600 -0.396 0.000 1.051 95 K CA 0.946 57.094 56.287 -0.233 0.000 0.952 95 K CB 0.232 32.534 32.500 -0.331 0.000 0.736 95 K HN 0.125 nan 8.250 nan 0.000 0.453 96 Y N -0.548 119.872 120.300 0.200 0.000 2.592 96 Y HA 0.202 4.758 4.550 0.010 0.000 0.354 96 Y C -2.177 173.796 175.900 0.121 0.000 1.063 96 Y CA -2.049 56.168 58.100 0.194 0.000 1.205 96 Y CB 1.287 39.939 38.460 0.321 0.000 1.106 96 Y HN 0.003 nan 8.280 nan 0.000 0.649 97 P HA -0.115 nan 4.420 nan 0.000 0.220 97 P C 0.623 177.960 177.300 0.063 0.000 1.148 97 P CA 1.482 64.644 63.100 0.103 0.000 0.803 97 P CB 0.465 32.203 31.700 0.062 0.000 0.782 98 D N -0.973 119.465 120.400 0.064 0.000 2.328 98 D HA 0.061 4.708 4.640 0.012 0.000 0.226 98 D C 0.166 176.428 176.300 -0.063 0.000 1.066 98 D CA 0.341 54.349 54.000 0.013 0.000 0.861 98 D CB 0.324 41.145 40.800 0.034 0.000 0.912 98 D HN 0.065 nan 8.370 nan 0.000 0.521 99 V N 1.038 120.872 119.914 -0.134 0.000 2.483 99 V HA 0.195 4.322 4.120 0.012 0.000 0.295 99 V C 0.121 175.879 176.094 -0.561 0.000 1.035 99 V CA -0.819 61.227 62.300 -0.423 0.000 0.896 99 V CB 2.376 33.762 31.823 -0.729 0.000 0.986 99 V HN -0.074 nan 8.190 nan 0.000 0.447 100 Q N 3.580 123.076 119.800 -0.506 0.000 2.314 100 Q HA 0.496 4.843 4.340 0.012 0.000 0.259 100 Q C -1.646 174.053 176.000 -0.503 0.000 0.951 100 Q CA -0.438 55.123 55.803 -0.403 0.000 0.909 100 Q CB 0.964 29.587 28.738 -0.191 0.000 1.236 100 Q HN 0.637 nan 8.270 nan 0.000 0.444 101 F N 3.032 122.845 119.950 -0.228 0.000 2.408 101 F HA 0.317 4.850 4.527 0.010 0.000 0.344 101 F C 0.350 175.944 175.800 -0.342 0.000 1.112 101 F CA -0.566 57.309 58.000 -0.209 0.000 1.096 101 F CB 1.026 39.943 39.000 -0.138 0.000 1.129 101 F HN 0.470 nan 8.300 nan 0.000 0.486 102 H N 4.524 123.640 119.070 0.077 0.000 2.685 102 H HA 0.150 4.713 4.556 0.011 0.000 0.307 102 H C -1.157 174.217 175.328 0.077 0.000 1.017 102 H CA -0.598 55.476 56.048 0.043 0.000 1.237 102 H CB 1.296 31.053 29.762 -0.008 0.000 1.409 102 H HN 0.518 nan 8.280 nan 0.000 0.488 103 F N 4.416 124.362 119.950 -0.006 0.000 2.390 103 F HA 0.300 4.833 4.527 0.011 0.000 0.361 103 F C -0.052 175.840 175.800 0.153 0.000 1.124 103 F CA -0.689 57.324 58.000 0.020 0.000 1.149 103 F CB 0.268 39.182 39.000 -0.145 0.000 1.160 103 F HN 0.387 nan 8.300 nan 0.000 0.501 104 I N 8.091 128.559 120.570 -0.170 0.000 2.416 104 I HA 0.266 4.443 4.170 0.012 0.000 0.288 104 I C 0.015 176.175 176.117 0.072 0.000 1.051 104 I CA -0.355 60.942 61.300 -0.005 0.000 1.375 104 I CB 0.556 38.513 38.000 -0.073 0.000 1.407 104 I HN 0.479 nan 8.210 nan 0.000 0.516 105 I N 2.362 123.068 120.570 0.227 0.000 2.785 105 I HA 0.766 4.943 4.170 0.012 0.000 0.302 105 I C 0.343 176.574 176.117 0.189 0.000 1.069 105 I CA -0.914 60.549 61.300 0.272 0.000 1.045 105 I CB 1.853 40.072 38.000 0.365 0.000 1.236 105 I HN 0.533 nan 8.210 nan 0.000 0.429 106 G N 1.996 110.909 108.800 0.189 0.000 2.544 106 G HA2 0.337 4.304 3.960 0.012 0.000 0.242 106 G HA3 0.337 4.304 3.960 0.012 0.000 0.242 106 G C 0.915 175.894 174.900 0.132 0.000 1.247 106 G CA -0.033 45.158 45.100 0.151 0.000 0.840 106 G HN 1.069 nan 8.290 nan 0.000 0.578 107 G N 0.365 109.227 108.800 0.103 0.000 2.442 107 G HA2 -0.209 3.759 3.960 0.012 0.000 0.219 107 G HA3 -0.209 3.759 3.960 0.012 0.000 0.219 107 G C 1.219 176.166 174.900 0.077 0.000 1.141 107 G CA 1.258 46.404 45.100 0.077 0.000 0.763 107 G HN 0.546 nan 8.290 nan 0.000 0.554 108 D N 0.056 120.519 120.400 0.105 0.000 2.310 108 D HA -0.011 4.636 4.640 0.012 0.000 0.212 108 D C 2.449 178.881 176.300 0.219 0.000 0.965 108 D CA 0.364 54.448 54.000 0.139 0.000 0.879 108 D CB -0.049 40.840 40.800 0.147 0.000 0.921 108 D HN 0.175 nan 8.370 nan 0.000 0.510 109 M N -0.000 119.728 119.600 0.213 0.000 2.319 109 M HA -0.042 4.445 4.480 0.012 0.000 0.265 109 M C 2.091 178.488 176.300 0.162 0.000 1.068 109 M CA 0.425 55.900 55.300 0.292 0.000 1.118 109 M CB -0.518 32.279 32.600 0.329 0.000 1.395 109 M HN -0.074 nan 8.290 nan 0.000 0.435 110 V N 1.459 121.393 119.914 0.033 0.000 2.287 110 V HA -0.275 3.852 4.120 0.012 0.000 0.248 110 V C 2.342 178.346 176.094 -0.149 0.000 1.053 110 V CA 2.260 64.504 62.300 -0.094 0.000 1.027 110 V CB -1.103 30.678 31.823 -0.069 0.000 0.646 110 V HN 0.586 nan 8.190 nan 0.000 0.447 111 E N -0.666 119.420 120.200 -0.191 0.000 2.338 111 E HA -0.227 4.130 4.350 0.012 0.000 0.197 111 E C 1.685 178.018 176.600 -0.444 0.000 1.007 111 E CA 1.507 57.690 56.400 -0.361 0.000 0.849 111 E CB -0.341 29.073 29.700 -0.476 0.000 0.774 111 E HN 0.758 nan 8.360 nan 0.000 0.506 112 Y N 0.455 120.763 120.300 0.013 0.000 2.457 112 Y HA 0.251 4.808 4.550 0.012 0.000 0.263 112 Y C 1.841 177.790 175.900 0.081 0.000 1.164 112 Y CA -0.363 57.789 58.100 0.087 0.000 1.274 112 Y CB 0.259 38.823 38.460 0.173 0.000 1.097 112 Y HN -0.041 nan 8.280 nan 0.000 0.523 113 L N 0.763 121.938 121.223 -0.080 0.000 2.103 113 L HA -0.240 4.107 4.340 0.012 0.000 0.215 113 L C -0.646 176.190 176.870 -0.058 0.000 1.080 113 L CA 1.505 56.064 54.840 -0.469 0.000 0.764 113 L CB -1.519 40.206 42.059 -0.557 0.000 0.890 113 L HN 0.185 nan 8.230 nan 0.000 0.435 114 P HA -0.151 nan 4.420 nan 0.000 0.228 114 P C 0.888 178.302 177.300 0.190 0.000 1.151 114 P CA 1.305 64.531 63.100 0.211 0.000 0.770 114 P CB -0.005 31.754 31.700 0.100 0.000 0.786 115 K N -2.700 117.860 120.400 0.267 0.000 2.404 115 K HA 0.025 4.352 4.320 0.012 0.000 0.194 115 K C 0.081 176.895 176.600 0.357 0.000 1.023 115 K CA -0.181 56.273 56.287 0.278 0.000 1.094 115 K CB 0.034 32.701 32.500 0.278 0.000 0.841 115 K HN 0.123 nan 8.250 nan 0.000 0.523 116 W N 1.295 122.631 121.300 0.061 0.000 2.181 116 W HA 0.019 4.685 4.660 0.011 0.000 0.335 116 W C 0.641 177.163 176.519 0.004 0.000 1.310 116 W CA -1.175 56.205 57.345 0.058 0.000 1.226 116 W CB -0.336 29.156 29.460 0.053 0.000 1.155 116 W HN 0.028 nan 8.180 nan 0.000 0.565 117 Y N 4.509 124.814 120.300 0.007 0.000 2.805 117 Y HA -0.129 4.427 4.550 0.011 0.000 0.331 117 Y C 1.176 176.988 175.900 -0.148 0.000 1.241 117 Y CA 0.612 58.565 58.100 -0.246 0.000 1.546 117 Y CB -0.060 37.913 38.460 -0.811 0.000 1.248 117 Y HN 0.602 nan 8.280 nan 0.000 0.559 118 N N 4.122 122.316 118.700 -0.844 0.000 2.721 118 N HA -0.273 4.474 4.740 0.012 0.000 0.249 118 N C 0.785 176.062 175.510 -0.387 0.000 1.072 118 N CA 1.007 53.553 53.050 -0.840 0.000 0.710 118 N CB -1.150 36.431 38.487 -1.511 0.000 0.993 118 N HN 0.810 nan 8.380 nan 0.000 0.547 119 I N 0.699 121.156 120.570 -0.189 0.000 2.194 119 I HA -0.231 3.947 4.170 0.012 0.000 0.246 119 I C 1.991 177.987 176.117 -0.202 0.000 1.093 119 I CA 1.825 63.052 61.300 -0.121 0.000 1.355 119 I CB -0.002 37.928 38.000 -0.117 0.000 1.046 119 I HN 0.232 nan 8.210 nan 0.000 0.413 120 E N 0.566 120.646 120.200 -0.200 0.000 2.077 120 E HA -0.190 4.167 4.350 0.012 0.000 0.193 120 E C 2.224 178.746 176.600 -0.129 0.000 0.989 120 E CA 1.422 57.719 56.400 -0.171 0.000 0.800 120 E CB -0.417 29.215 29.700 -0.113 0.000 0.746 120 E HN 0.641 nan 8.360 nan 0.000 0.452 121 A N 1.272 124.003 122.820 -0.148 0.000 1.968 121 A HA -0.114 4.213 4.320 0.012 0.000 0.217 121 A C 2.180 179.823 177.584 0.098 0.000 1.169 121 A CA 0.714 52.718 52.037 -0.055 0.000 0.638 121 A CB -0.421 18.462 19.000 -0.196 0.000 0.812 121 A HN 0.191 nan 8.150 nan 0.000 0.446 122 L N -0.041 121.246 121.223 0.106 0.000 2.042 122 L HA -0.102 4.245 4.340 0.012 0.000 0.210 122 L C 2.173 179.018 176.870 -0.041 0.000 1.076 122 L CA 1.642 56.553 54.840 0.118 0.000 0.749 122 L CB -0.657 41.493 42.059 0.152 0.000 0.893 122 L HN 0.398 nan 8.230 nan 0.000 0.432 123 L N -0.652 120.537 121.223 -0.057 0.000 2.187 123 L HA -0.210 4.138 4.340 0.012 0.000 0.213 123 L C 1.764 178.587 176.870 -0.078 0.000 1.100 123 L CA 1.018 55.809 54.840 -0.082 0.000 0.765 123 L CB -0.642 41.341 42.059 -0.127 0.000 0.904 123 L HN 0.281 nan 8.230 nan 0.000 0.437 124 D N -0.584 119.788 120.400 -0.046 0.000 2.347 124 D HA 0.003 4.650 4.640 0.012 0.000 0.213 124 D C 2.116 178.399 176.300 -0.029 0.000 0.985 124 D CA 0.780 54.764 54.000 -0.027 0.000 0.879 124 D CB 0.367 41.166 40.800 -0.002 0.000 0.919 124 D HN 0.327 nan 8.370 nan 0.000 0.526 125 L N -0.292 120.901 121.223 -0.050 0.000 2.470 125 L HA 0.129 4.476 4.340 0.012 0.000 0.219 125 L C 0.729 177.558 176.870 -0.069 0.000 1.071 125 L CA 0.086 54.896 54.840 -0.051 0.000 0.850 125 L CB 0.595 42.599 42.059 -0.090 0.000 1.040 125 L HN -0.139 nan 8.230 nan 0.000 0.475 126 V N -5.146 114.660 119.914 -0.180 0.000 3.130 126 V HA 0.556 4.683 4.120 0.012 0.000 0.310 126 V C -0.525 175.387 176.094 -0.304 0.000 1.158 126 V CA -0.532 61.624 62.300 -0.240 0.000 1.029 126 V CB 1.813 33.397 31.823 -0.398 0.000 1.057 126 V HN -0.130 nan 8.190 nan 0.000 0.436 127 T N 3.014 117.391 114.554 -0.295 0.000 2.749 127 T HA 0.617 4.975 4.350 0.012 0.000 0.287 127 T C -0.522 174.101 174.700 -0.129 0.000 0.970 127 T CA 0.172 62.150 62.100 -0.204 0.000 0.980 127 T CB 0.316 69.054 68.868 -0.217 0.000 0.924 127 T HN 0.480 nan 8.240 nan 0.000 0.456 128 F N 2.102 122.076 119.950 0.040 0.000 2.471 128 F HA 0.362 4.897 4.527 0.014 0.000 0.353 128 F C 0.545 176.411 175.800 0.109 0.000 1.113 128 F CA -0.451 57.606 58.000 0.095 0.000 1.262 128 F CB 0.747 39.757 39.000 0.017 0.000 1.146 128 F HN 0.161 nan 8.300 nan 0.000 0.578 129 V N 3.019 123.135 119.914 0.335 0.000 2.349 129 V HA 0.450 4.577 4.120 0.012 0.000 0.284 129 V C 0.298 176.510 176.094 0.197 0.000 1.014 129 V CA -0.810 61.623 62.300 0.222 0.000 0.826 129 V CB 1.090 33.018 31.823 0.175 0.000 1.009 129 V HN 0.900 nan 8.190 nan 0.000 0.431 130 G N 3.408 112.302 108.800 0.156 0.000 2.372 130 G HA2 0.522 4.489 3.960 0.012 0.000 0.283 130 G HA3 0.522 4.489 3.960 0.012 0.000 0.283 130 G C -0.557 174.405 174.900 0.103 0.000 1.177 130 G CA -0.362 44.810 45.100 0.120 0.000 0.842 130 G HN 0.498 nan 8.290 nan 0.000 0.503 131 V N 1.601 121.577 119.914 0.103 0.000 2.406 131 V HA 0.611 4.739 4.120 0.012 0.000 0.272 131 V C 0.647 176.791 176.094 0.083 0.000 1.043 131 V CA -0.321 62.036 62.300 0.096 0.000 0.915 131 V CB 0.727 32.614 31.823 0.106 0.000 0.988 131 V HN 1.029 nan 8.190 nan 0.000 0.466 132 A N 5.575 128.442 122.820 0.079 0.000 2.380 132 A HA 0.801 5.128 4.320 0.012 0.000 0.315 132 A C -0.114 177.523 177.584 0.088 0.000 1.101 132 A CA -0.945 51.142 52.037 0.084 0.000 0.771 132 A CB 1.119 20.174 19.000 0.093 0.000 1.287 132 A HN 0.798 nan 8.150 nan 0.000 0.436 133 R N 0.943 121.510 120.500 0.112 0.000 2.543 133 R HA 0.325 4.672 4.340 0.012 0.000 0.277 133 R C -2.471 173.953 176.300 0.208 0.000 1.074 133 R CA -1.297 54.881 56.100 0.129 0.000 1.076 133 R CB 0.067 30.436 30.300 0.115 0.000 0.993 133 R HN 0.414 nan 8.270 nan 0.000 0.459 134 P HA -0.097 nan 4.420 nan 0.000 0.261 134 P C 0.498 177.728 177.300 -0.116 0.000 1.173 134 P CA 1.247 64.358 63.100 0.019 0.000 0.760 134 P CB 0.532 32.228 31.700 -0.006 0.000 0.783 135 G N 0.952 109.613 108.800 -0.231 0.000 2.176 135 G HA2 -0.240 3.727 3.960 0.012 0.000 0.253 135 G HA3 -0.240 3.727 3.960 0.012 0.000 0.253 135 G C -0.334 174.182 174.900 -0.640 0.000 0.979 135 G CA -0.254 44.545 45.100 -0.502 0.000 0.641 135 G HN 0.458 nan 8.290 nan 0.000 0.530 136 Y N -0.076 120.220 120.300 -0.007 0.000 2.598 136 Y HA 0.772 5.329 4.550 0.012 0.000 0.340 136 Y C 0.543 176.441 175.900 -0.004 0.000 1.038 136 Y CA -1.073 57.023 58.100 -0.007 0.000 1.100 136 Y CB 1.502 39.956 38.460 -0.009 0.000 1.281 136 Y HN -0.029 nan 8.280 nan 0.000 0.488 137 K N 1.684 122.185 120.400 0.168 0.000 2.375 137 K HA 0.612 4.939 4.320 0.012 0.000 0.249 137 K C -1.515 175.119 176.600 0.057 0.000 0.942 137 K CA -0.821 55.514 56.287 0.081 0.000 0.806 137 K CB 2.491 35.019 32.500 0.047 0.000 1.227 137 K HN 0.506 nan 8.250 nan 0.000 0.430 138 L N 1.822 123.066 121.223 0.035 0.000 2.343 138 L HA 0.528 4.875 4.340 0.012 0.000 0.275 138 L C 0.135 176.997 176.870 -0.014 0.000 1.056 138 L CA -0.752 54.094 54.840 0.009 0.000 0.804 138 L CB 1.040 43.107 42.059 0.013 0.000 1.203 138 L HN 0.421 nan 8.230 nan 0.000 0.440 139 R N 1.060 121.534 120.500 -0.043 0.000 2.480 139 R HA 0.630 4.977 4.340 0.012 0.000 0.306 139 R C -1.075 175.160 176.300 -0.108 0.000 0.958 139 R CA -0.182 55.879 56.100 -0.064 0.000 0.861 139 R CB 1.863 32.124 30.300 -0.065 0.000 1.171 139 R HN 0.741 nan 8.270 nan 0.000 0.445 140 T N 2.881 117.363 114.554 -0.121 0.000 2.886 140 T HA 0.332 4.689 4.350 0.012 0.000 0.330 140 T C -2.189 172.380 174.700 -0.219 0.000 1.488 140 T CA -1.267 60.712 62.100 -0.202 0.000 1.054 140 T CB 1.470 70.238 68.868 -0.167 0.000 1.348 140 T HN 0.451 nan 8.240 nan 0.000 0.489 141 P HA 0.128 nan 4.420 nan 0.000 0.223 141 P C -0.120 177.067 177.300 -0.189 0.000 1.151 141 P CA 0.701 63.611 63.100 -0.316 0.000 0.787 141 P CB -0.129 31.289 31.700 -0.471 0.000 0.788 142 Y N 0.594 120.854 120.300 -0.067 0.000 2.301 142 Y HA 0.297 4.854 4.550 0.013 0.000 0.328 142 Y C -1.664 174.225 175.900 -0.018 0.000 1.242 142 Y CA -3.080 54.991 58.100 -0.048 0.000 1.323 142 Y CB 0.001 38.412 38.460 -0.082 0.000 1.266 142 Y HN -0.177 nan 8.280 nan 0.000 0.527 143 P HA 0.169 nan 4.420 nan 0.000 0.274 143 P C -0.849 176.529 177.300 0.131 0.000 1.470 143 P CA 0.075 63.244 63.100 0.115 0.000 1.001 143 P CB -0.273 31.479 31.700 0.086 0.000 1.332 144 I N -1.053 119.590 120.570 0.122 0.000 2.910 144 I HA 0.672 4.850 4.170 0.012 0.000 0.310 144 I C -0.518 175.667 176.117 0.113 0.000 1.043 144 I CA -0.845 60.544 61.300 0.147 0.000 1.053 144 I CB 2.295 40.383 38.000 0.146 0.000 1.242 144 I HN -0.110 nan 8.210 nan 0.000 0.452 145 T N 1.920 116.554 114.554 0.133 0.000 2.875 145 T HA 0.439 4.796 4.350 0.012 0.000 0.284 145 T C -0.261 174.501 174.700 0.102 0.000 0.995 145 T CA -0.211 61.955 62.100 0.111 0.000 1.060 145 T CB 1.301 70.250 68.868 0.134 0.000 0.967 145 T HN 0.699 nan 8.240 nan 0.000 0.476 146 T N 2.580 117.179 114.554 0.076 0.000 2.807 146 T HA 0.568 4.925 4.350 0.012 0.000 0.279 146 T C -0.622 174.115 174.700 0.062 0.000 0.993 146 T CA -0.498 61.644 62.100 0.069 0.000 0.970 146 T CB 1.149 70.049 68.868 0.054 0.000 0.950 146 T HN 0.305 nan 8.240 nan 0.000 0.441 147 V N 3.590 123.545 119.914 0.069 0.000 2.487 147 V HA 0.334 4.461 4.120 0.012 0.000 0.298 147 V C 0.041 176.175 176.094 0.067 0.000 1.028 147 V CA -0.971 61.368 62.300 0.064 0.000 0.860 147 V CB 1.815 33.681 31.823 0.072 0.000 0.991 147 V HN 0.852 nan 8.190 nan 0.000 0.427 148 E N 5.283 125.516 120.200 0.056 0.000 2.259 148 E HA 0.527 4.884 4.350 0.012 0.000 0.281 148 E C -0.964 175.673 176.600 0.061 0.000 1.037 148 E CA -0.036 56.395 56.400 0.052 0.000 0.854 148 E CB 1.238 30.956 29.700 0.030 0.000 1.051 148 E HN 0.498 nan 8.360 nan 0.000 0.409 149 I N 4.095 124.697 120.570 0.054 0.000 2.569 149 I HA 0.282 4.459 4.170 0.012 0.000 0.290 149 I C -2.441 173.633 176.117 -0.071 0.000 1.088 149 I CA -2.761 58.569 61.300 0.050 0.000 1.047 149 I CB 2.057 40.129 38.000 0.119 0.000 1.237 149 I HN 0.219 nan 8.210 nan 0.000 0.421 150 P HA 0.017 nan 4.420 nan 0.000 0.269 150 P C -0.591 176.340 177.300 -0.616 0.000 1.209 150 P CA -0.148 62.675 63.100 -0.462 0.000 0.776 150 P CB 0.529 31.791 31.700 -0.729 0.000 0.876 151 E N 1.754 121.731 120.200 -0.370 0.000 2.104 151 E HA 0.120 4.477 4.350 0.012 0.000 0.278 151 E C -0.444 176.006 176.600 -0.250 0.000 1.127 151 E CA 0.327 56.592 56.400 -0.224 0.000 0.897 151 E CB -0.825 28.823 29.700 -0.088 0.000 1.043 151 E HN 0.323 nan 8.360 nan 0.000 0.410 152 F N 3.455 123.437 119.950 0.053 0.000 2.664 152 F HA 0.166 4.700 4.527 0.012 0.000 0.296 152 F C 1.902 177.715 175.800 0.022 0.000 1.125 152 F CA 0.440 58.467 58.000 0.046 0.000 1.444 152 F CB 0.250 39.291 39.000 0.068 0.000 1.114 152 F HN 0.683 nan 8.300 nan 0.000 0.576 153 A N -0.484 122.427 122.820 0.152 0.000 3.396 153 A HA -0.215 4.112 4.320 0.012 0.000 0.267 153 A C 0.453 178.046 177.584 0.015 0.000 1.139 153 A CA 0.664 52.741 52.037 0.067 0.000 1.115 153 A CB -2.686 16.344 19.000 0.049 0.000 1.133 153 A HN 0.051 nan 8.150 nan 0.000 0.920 154 V N 1.484 121.394 119.914 -0.006 0.000 2.637 154 V HA 0.516 4.643 4.120 0.012 0.000 0.296 154 V C 0.788 176.672 176.094 -0.349 0.000 1.046 154 V CA 0.548 62.728 62.300 -0.200 0.000 1.066 154 V CB 1.251 32.901 31.823 -0.288 0.000 0.968 154 V HN 1.277 nan 8.190 nan 0.000 0.483 155 S N 1.959 117.447 115.700 -0.354 0.000 2.549 155 S HA 0.399 4.876 4.470 0.012 0.000 0.280 155 S C 0.567 175.093 174.600 -0.125 0.000 1.109 155 S CA -0.455 57.627 58.200 -0.197 0.000 0.905 155 S CB 1.829 65.001 63.200 -0.047 0.000 1.081 155 S HN 0.496 nan 8.310 nan 0.000 0.477 156 S N 1.736 117.523 115.700 0.145 0.000 2.400 156 S HA -0.096 4.381 4.470 0.012 0.000 0.232 156 S C 1.860 176.475 174.600 0.025 0.000 1.025 156 S CA 1.629 59.934 58.200 0.175 0.000 0.993 156 S CB -0.461 62.888 63.200 0.248 0.000 0.808 156 S HN 0.749 nan 8.310 nan 0.000 0.478 157 S N 1.256 116.970 115.700 0.023 0.000 2.423 157 S HA 0.066 4.544 4.470 0.012 0.000 0.231 157 S C 1.712 176.297 174.600 -0.026 0.000 1.014 157 S CA 0.595 58.795 58.200 0.001 0.000 0.965 157 S CB -0.213 62.996 63.200 0.015 0.000 0.785 157 S HN 0.452 nan 8.310 nan 0.000 0.495 158 L N 0.933 122.130 121.223 -0.044 0.000 2.162 158 L HA 0.131 4.478 4.340 0.012 0.000 0.205 158 L C 1.856 178.671 176.870 -0.093 0.000 1.086 158 L CA 0.842 55.645 54.840 -0.061 0.000 0.778 158 L CB -0.165 41.854 42.059 -0.067 0.000 0.928 158 L HN 0.252 nan 8.230 nan 0.000 0.446 159 L N -0.458 120.701 121.223 -0.108 0.000 2.017 159 L HA -0.197 4.150 4.340 0.012 0.000 0.208 159 L C 2.798 179.582 176.870 -0.144 0.000 1.073 159 L CA 1.341 56.090 54.840 -0.152 0.000 0.745 159 L CB -0.700 41.320 42.059 -0.064 0.000 0.894 159 L HN 0.251 nan 8.230 nan 0.000 0.432 160 R N 0.005 120.418 120.500 -0.145 0.000 2.103 160 R HA -0.228 4.119 4.340 0.012 0.000 0.242 160 R C 2.234 178.543 176.300 0.015 0.000 1.142 160 R CA 1.596 57.599 56.100 -0.162 0.000 0.960 160 R CB -0.249 29.917 30.300 -0.224 0.000 0.858 160 R HN 0.234 nan 8.270 nan 0.000 0.439 161 E N 0.658 120.846 120.200 -0.019 0.000 2.150 161 E HA -0.118 4.239 4.350 0.012 0.000 0.193 161 E C 1.845 178.436 176.600 -0.016 0.000 0.985 161 E CA 1.224 57.625 56.400 0.003 0.000 0.814 161 E CB 0.093 29.787 29.700 -0.010 0.000 0.752 161 E HN 0.190 nan 8.360 nan 0.000 0.466 162 R N -1.125 119.318 120.500 -0.096 0.000 2.081 162 R HA -0.128 4.220 4.340 0.012 0.000 0.235 162 R C 2.223 178.453 176.300 -0.117 0.000 1.131 162 R CA 1.590 57.596 56.100 -0.158 0.000 0.960 162 R CB -0.430 29.693 30.300 -0.295 0.000 0.856 162 R HN 0.346 nan 8.270 nan 0.000 0.436 163 Y N 0.787 121.105 120.300 0.029 0.000 2.242 163 Y HA -0.195 4.362 4.550 0.012 0.000 0.291 163 Y C 2.549 178.497 175.900 0.080 0.000 1.137 163 Y CA 1.059 59.205 58.100 0.076 0.000 1.181 163 Y CB -0.034 38.523 38.460 0.161 0.000 0.989 163 Y HN 0.009 nan 8.280 nan 0.000 0.527 164 K N 1.051 121.585 120.400 0.223 0.000 2.152 164 K HA -0.224 4.103 4.320 0.012 0.000 0.206 164 K C 0.951 177.606 176.600 0.092 0.000 1.048 164 K CA 1.872 58.246 56.287 0.144 0.000 0.933 164 K CB -0.107 32.459 32.500 0.111 0.000 0.721 164 K HN 0.402 nan 8.250 nan 0.000 0.447 165 E N 0.213 120.454 120.200 0.067 0.000 2.437 165 E HA 0.027 4.384 4.350 0.012 0.000 0.189 165 E C -0.489 176.136 176.600 0.042 0.000 1.054 165 E CA -0.054 56.369 56.400 0.039 0.000 0.874 165 E CB 0.362 30.071 29.700 0.014 0.000 1.011 165 E HN 0.195 nan 8.360 nan 0.000 0.474 166 K N 0.657 121.103 120.400 0.076 0.000 3.209 166 K HA -0.205 4.123 4.320 0.012 0.000 0.289 166 K C -0.401 176.234 176.600 0.057 0.000 1.191 166 K CA 0.742 57.079 56.287 0.084 0.000 0.851 166 K CB -1.184 31.351 32.500 0.058 0.000 1.242 166 K HN 0.115 nan 8.250 nan 0.000 0.480 167 K N 0.786 121.197 120.400 0.018 0.000 2.098 167 K HA 0.198 4.525 4.320 0.012 0.000 0.257 167 K C 0.576 177.140 176.600 -0.059 0.000 0.999 167 K CA -0.217 56.053 56.287 -0.029 0.000 0.924 167 K CB 1.166 33.622 32.500 -0.073 0.000 1.028 167 K HN 0.012 nan 8.250 nan 0.000 0.466 168 T N -0.418 114.108 114.554 -0.047 0.000 2.904 168 T HA 0.111 4.468 4.350 0.012 0.000 0.290 168 T C 0.237 174.833 174.700 -0.174 0.000 1.018 168 T CA -0.619 61.454 62.100 -0.045 0.000 1.075 168 T CB 0.312 69.179 68.868 -0.002 0.000 0.986 168 T HN 0.629 nan 8.240 nan 0.000 0.523 169 C N 4.068 123.260 119.300 -0.179 0.000 2.760 169 C HA 0.414 4.881 4.460 0.012 0.000 0.293 169 C C 0.869 175.817 174.990 -0.071 0.000 1.383 169 C CA -0.699 58.212 59.018 -0.179 0.000 1.771 169 C CB -1.743 25.830 27.740 -0.279 0.000 2.353 169 C HN 0.845 nan 8.230 nan 0.000 0.578 170 K N 0.450 120.793 120.400 -0.094 0.000 2.527 170 K HA -0.006 4.321 4.320 0.012 0.000 0.278 170 K C 0.232 176.735 176.600 -0.162 0.000 0.981 170 K CA 0.738 56.875 56.287 -0.250 0.000 1.009 170 K CB 0.173 32.421 32.500 -0.419 0.000 0.895 170 K HN 0.480 nan 8.250 nan 0.000 0.493 171 Y N 0.079 120.447 120.300 0.112 0.000 4.929 171 Y HA -0.287 4.271 4.550 0.012 0.000 0.253 171 Y C 0.587 176.646 175.900 0.265 0.000 0.946 171 Y CA 0.984 59.213 58.100 0.215 0.000 1.905 171 Y CB -1.906 36.628 38.460 0.125 0.000 1.400 171 Y HN 0.574 nan 8.280 nan 0.000 0.531 172 L N -0.596 120.725 121.223 0.164 0.000 2.672 172 L HA 0.328 4.675 4.340 0.012 0.000 0.236 172 L C 0.677 177.393 176.870 -0.256 0.000 1.092 172 L CA 0.397 55.289 54.840 0.087 0.000 0.887 172 L CB 0.570 42.633 42.059 0.006 0.000 1.168 172 L HN 0.225 nan 8.230 nan 0.000 0.502 173 L N -4.846 115.992 121.223 -0.641 0.000 2.600 173 L HA 0.713 5.060 4.340 0.012 0.000 0.257 173 L C -2.914 173.402 176.870 -0.924 0.000 1.048 173 L CA -2.075 52.222 54.840 -0.905 0.000 0.869 173 L CB 1.365 43.294 42.059 -0.216 0.000 1.482 173 L HN -0.334 nan 8.230 nan 0.000 0.408 174 P HA 0.059 nan 4.420 nan 0.000 0.266 174 P C 0.091 177.338 177.300 -0.089 0.000 1.195 174 P CA 0.179 63.187 63.100 -0.153 0.000 0.768 174 P CB 0.731 32.417 31.700 -0.024 0.000 0.838 175 E N 3.251 123.442 120.200 -0.015 0.000 2.118 175 E HA -0.239 4.118 4.350 0.012 0.000 0.195 175 E C 1.274 177.870 176.600 -0.007 0.000 0.992 175 E CA 1.839 58.225 56.400 -0.023 0.000 0.804 175 E CB -0.350 29.345 29.700 -0.009 0.000 0.741 175 E HN 0.330 nan 8.360 nan 0.000 0.458 176 K N -0.555 119.843 120.400 -0.003 0.000 2.147 176 K HA -0.086 4.241 4.320 0.012 0.000 0.205 176 K C 2.056 178.669 176.600 0.022 0.000 1.049 176 K CA 1.281 57.571 56.287 0.005 0.000 0.936 176 K CB -0.004 32.488 32.500 -0.014 0.000 0.722 176 K HN 0.057 nan 8.250 nan 0.000 0.446 177 V N 1.266 121.179 119.914 -0.001 0.000 2.323 177 V HA -0.246 3.881 4.120 0.012 0.000 0.244 177 V C 2.461 178.606 176.094 0.084 0.000 1.041 177 V CA 1.839 64.154 62.300 0.024 0.000 1.025 177 V CB -0.528 31.292 31.823 -0.005 0.000 0.656 177 V HN 0.305 nan 8.190 nan 0.000 0.451 178 Q N 0.832 120.672 119.800 0.066 0.000 2.077 178 Q HA -0.200 4.147 4.340 0.012 0.000 0.206 178 Q C 2.022 178.065 176.000 0.072 0.000 0.989 178 Q CA 2.601 58.468 55.803 0.107 0.000 0.853 178 Q CB -0.848 27.935 28.738 0.076 0.000 0.907 178 Q HN 0.409 nan 8.270 nan 0.000 0.418 179 V N 0.250 120.196 119.914 0.054 0.000 2.407 179 V HA -0.245 3.882 4.120 0.012 0.000 0.248 179 V C 2.086 178.202 176.094 0.037 0.000 1.055 179 V CA 2.062 64.384 62.300 0.037 0.000 1.049 179 V CB -0.841 31.000 31.823 0.031 0.000 0.662 179 V HN 0.551 nan 8.190 nan 0.000 0.455 180 Y N 0.179 120.447 120.300 -0.053 0.000 2.220 180 Y HA -0.148 4.410 4.550 0.013 0.000 0.291 180 Y C 2.238 178.076 175.900 -0.104 0.000 1.129 180 Y CA 1.614 59.673 58.100 -0.069 0.000 1.161 180 Y CB -0.055 38.367 38.460 -0.064 0.000 0.997 180 Y HN 0.160 nan 8.280 nan 0.000 0.522 181 I N 0.573 121.152 120.570 0.016 0.000 2.163 181 I HA -0.287 3.890 4.170 0.012 0.000 0.240 181 I C 2.356 178.305 176.117 -0.280 0.000 1.081 181 I CA 1.871 63.056 61.300 -0.192 0.000 1.353 181 I CB -0.463 37.316 38.000 -0.368 0.000 1.054 181 I HN 0.332 nan 8.210 nan 0.000 0.407 182 E N 1.463 121.555 120.200 -0.180 0.000 2.110 182 E HA -0.273 4.084 4.350 0.012 0.000 0.193 182 E C 2.095 178.626 176.600 -0.114 0.000 0.988 182 E CA 1.204 57.550 56.400 -0.090 0.000 0.804 182 E CB -0.570 29.145 29.700 0.025 0.000 0.745 182 E HN 0.364 nan 8.360 nan 0.000 0.458 183 R N 0.695 121.106 120.500 -0.148 0.000 2.073 183 R HA -0.042 4.305 4.340 0.012 0.000 0.234 183 R C 1.431 177.598 176.300 -0.222 0.000 1.134 183 R CA 1.709 57.709 56.100 -0.166 0.000 0.952 183 R CB -0.239 29.954 30.300 -0.178 0.000 0.850 183 R HN 0.200 nan 8.270 nan 0.000 0.433 184 N N -0.182 118.310 118.700 -0.346 0.000 2.461 184 N HA 0.001 4.748 4.740 0.012 0.000 0.188 184 N C 0.420 175.781 175.510 -0.249 0.000 1.134 184 N CA 0.972 53.813 53.050 -0.348 0.000 0.878 184 N CB 0.769 38.922 38.487 -0.556 0.000 0.972 184 N HN 0.536 nan 8.380 nan 0.000 0.456 185 G N 1.379 110.055 108.800 -0.205 0.000 2.249 185 G HA2 -0.281 3.686 3.960 0.012 0.000 0.273 185 G HA3 -0.281 3.686 3.960 0.012 0.000 0.273 185 G C -0.018 174.775 174.900 -0.177 0.000 1.036 185 G CA -0.013 45.001 45.100 -0.144 0.000 0.824 185 G HN 0.172 nan 8.290 nan 0.000 0.504 186 L N -1.313 119.741 121.223 -0.282 0.000 2.461 186 L HA 0.453 4.800 4.340 0.012 0.000 0.272 186 L C 1.515 178.205 176.870 -0.300 0.000 1.197 186 L CA 0.737 55.303 54.840 -0.456 0.000 0.836 186 L CB -0.112 41.518 42.059 -0.714 0.000 1.105 186 L HN 0.431 nan 8.230 nan 0.000 0.477 187 Y N -0.906 119.383 120.300 -0.019 0.000 4.798 187 Y HA -0.295 4.262 4.550 0.012 0.000 0.237 187 Y C 1.563 177.501 175.900 0.064 0.000 1.017 187 Y CA 0.949 59.077 58.100 0.047 0.000 2.010 187 Y CB -2.194 36.333 38.460 0.111 0.000 1.582 187 Y HN 0.692 nan 8.280 nan 0.000 0.621 188 E N -0.050 120.214 120.200 0.106 0.000 2.274 188 E HA 0.100 4.457 4.350 0.012 0.000 0.194 188 E C 0.981 177.621 176.600 0.067 0.000 0.996 188 E CA 0.900 57.349 56.400 0.082 0.000 0.840 188 E CB 0.033 29.750 29.700 0.027 0.000 0.772 188 E HN 0.350 nan 8.360 nan 0.000 0.491 189 S N 0.000 115.734 115.700 0.056 0.000 2.498 189 S HA 0.000 4.477 4.470 0.012 0.000 0.327 189 S CA 0.000 58.226 58.200 0.043 0.000 1.107 189 S CB 0.000 63.235 63.200 0.058 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517