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 1j21_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRX XXXXXXXXXG YDQKDAEGFI KIQALRLRVR ALVER 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 5.026 125.420 120.400 -0.011 0.000 2.270 2 K HA 0.770 5.091 4.320 0.002 0.000 0.255 2 K C -1.385 175.191 176.600 -0.039 0.000 0.936 2 K CA -0.631 55.644 56.287 -0.019 0.000 0.809 2 K CB 2.376 34.865 32.500 -0.017 0.000 1.131 2 K HN 0.590 nan 8.250 nan 0.000 0.427 3 I N 2.565 123.108 120.570 -0.045 0.000 2.447 3 I HA 0.218 4.389 4.170 0.002 0.000 0.287 3 I C -0.593 175.498 176.117 -0.042 0.000 1.023 3 I CA -1.228 60.031 61.300 -0.068 0.000 1.083 3 I CB 2.090 40.027 38.000 -0.105 0.000 1.245 3 I HN 0.193 nan 8.210 nan 0.000 0.434 4 V N 6.790 126.678 119.914 -0.043 0.000 2.385 4 V HA 0.254 4.375 4.120 0.002 0.000 0.269 4 V C -0.139 175.954 176.094 -0.002 0.000 1.043 4 V CA -0.457 61.834 62.300 -0.016 0.000 0.906 4 V CB 1.319 33.123 31.823 -0.032 0.000 0.995 4 V HN 0.401 nan 8.190 nan 0.000 0.467 5 L N 5.530 126.776 121.223 0.038 0.000 2.295 5 L HA 0.793 5.134 4.340 0.002 0.000 0.285 5 L C 0.557 177.502 176.870 0.125 0.000 1.035 5 L CA -0.214 54.662 54.840 0.060 0.000 0.806 5 L CB 1.367 43.476 42.059 0.084 0.000 1.214 5 L HN 0.670 nan 8.230 nan 0.000 0.426 6 A N 4.987 127.849 122.820 0.071 0.000 2.457 6 A HA 0.213 4.534 4.320 0.002 0.000 0.298 6 A C -1.119 176.519 177.584 0.089 0.000 1.288 6 A CA -0.070 52.003 52.037 0.060 0.000 0.956 6 A CB -0.882 18.034 19.000 -0.140 0.000 1.135 6 A HN 0.674 nan 8.150 nan 0.000 0.535 7 Y N 3.472 123.745 120.300 -0.044 0.000 2.385 7 Y HA 0.339 4.890 4.550 0.002 0.000 0.341 7 Y C 1.316 177.166 175.900 -0.083 0.000 0.965 7 Y CA -0.192 57.884 58.100 -0.040 0.000 1.180 7 Y CB 1.425 39.871 38.460 -0.022 0.000 1.139 7 Y HN 0.681 nan 8.280 nan 0.000 0.502 8 S N 2.504 117.950 115.700 -0.423 0.000 2.501 8 S HA 0.218 4.689 4.470 0.002 0.000 0.220 8 S C 1.571 175.877 174.600 -0.491 0.000 0.997 8 S CA 0.557 58.544 58.200 -0.355 0.000 0.919 8 S CB -0.063 63.011 63.200 -0.210 0.000 0.778 8 S HN 1.491 nan 8.310 nan 0.000 0.523 9 G N 0.431 108.614 108.800 -1.028 0.000 2.232 9 G HA2 -0.109 3.852 3.960 0.002 0.000 0.226 9 G HA3 -0.109 3.852 3.960 0.002 0.000 0.226 9 G C 0.562 175.240 174.900 -0.370 0.000 0.996 9 G CA -0.027 44.640 45.100 -0.721 0.000 0.626 9 G HN 1.025 nan 8.290 nan 0.000 0.509 10 G N -0.453 108.163 108.800 -0.306 0.000 2.525 10 G HA2 0.521 4.482 3.960 0.002 0.000 0.276 10 G HA3 0.521 4.482 3.960 0.002 0.000 0.276 10 G C 1.245 176.103 174.900 -0.070 0.000 1.388 10 G CA 0.297 45.316 45.100 -0.135 0.000 1.050 10 G HN 0.944 nan 8.290 nan 0.000 0.520 11 L N -0.775 120.440 121.223 -0.013 0.000 2.005 11 L HA 0.010 4.351 4.340 0.002 0.000 0.207 11 L C 2.263 179.166 176.870 0.055 0.000 1.072 11 L CA 2.331 57.185 54.840 0.024 0.000 0.744 11 L CB -0.597 41.471 42.059 0.014 0.000 0.895 11 L HN 0.454 nan 8.230 nan 0.000 0.433 12 D N -0.713 119.736 120.400 0.083 0.000 2.117 12 D HA -0.175 4.466 4.640 0.002 0.000 0.197 12 D C 2.199 178.596 176.300 0.162 0.000 0.987 12 D CA 1.997 56.091 54.000 0.158 0.000 0.829 12 D CB -0.514 40.479 40.800 0.322 0.000 0.961 12 D HN 0.577 nan 8.370 nan 0.000 0.460 13 T N -2.136 112.479 114.554 0.101 0.000 2.995 13 T HA -0.009 4.342 4.350 0.002 0.000 0.269 13 T C 2.080 176.957 174.700 0.296 0.000 1.091 13 T CA 0.975 63.153 62.100 0.130 0.000 1.128 13 T CB -0.145 68.688 68.868 -0.058 0.000 0.891 13 T HN -0.101 nan 8.240 nan 0.000 0.492 14 S N 1.274 117.133 115.700 0.264 0.000 2.371 14 S HA 0.184 4.655 4.470 0.002 0.000 0.224 14 S C 1.933 176.690 174.600 0.261 0.000 1.029 14 S CA 0.673 59.091 58.200 0.362 0.000 0.978 14 S CB -0.393 62.959 63.200 0.254 0.000 0.833 14 S HN 0.453 nan 8.310 nan 0.000 0.466 15 I N 1.386 122.083 120.570 0.211 0.000 2.226 15 I HA -0.183 3.988 4.170 0.002 0.000 0.245 15 I C 2.005 178.319 176.117 0.328 0.000 1.100 15 I CA 1.217 62.658 61.300 0.235 0.000 1.374 15 I CB -0.303 37.730 38.000 0.055 0.000 1.057 15 I HN 0.254 nan 8.210 nan 0.000 0.413 16 I N 0.293 121.048 120.570 0.309 0.000 2.286 16 I HA -0.320 3.851 4.170 0.002 0.000 0.248 16 I C 2.532 178.863 176.117 0.357 0.000 1.115 16 I CA 1.302 62.810 61.300 0.348 0.000 1.392 16 I CB -0.189 37.921 38.000 0.185 0.000 1.065 16 I HN 0.277 nan 8.210 nan 0.000 0.418 17 L N 0.653 122.047 121.223 0.285 0.000 2.012 17 L HA -0.251 4.090 4.340 0.002 0.000 0.210 17 L C 2.691 179.683 176.870 0.204 0.000 1.073 17 L CA 1.606 56.567 54.840 0.202 0.000 0.748 17 L CB -0.286 41.849 42.059 0.127 0.000 0.891 17 L HN 0.149 nan 8.230 nan 0.000 0.431 18 K N -0.784 119.756 120.400 0.234 0.000 2.025 18 K HA -0.251 4.070 4.320 0.002 0.000 0.207 18 K C 1.734 178.504 176.600 0.283 0.000 1.049 18 K CA 1.805 58.218 56.287 0.209 0.000 0.933 18 K CB -0.836 31.730 32.500 0.110 0.000 0.714 18 K HN 0.469 nan 8.250 nan 0.000 0.438 19 W N 2.203 123.631 121.300 0.214 0.000 2.318 19 W HA -0.208 4.452 4.660 0.002 0.000 0.313 19 W C 1.851 178.478 176.519 0.179 0.000 1.221 19 W CA 1.596 59.058 57.345 0.195 0.000 1.266 19 W CB -0.425 29.161 29.460 0.210 0.000 1.150 19 W HN -0.034 nan 8.180 nan 0.000 0.496 20 L N 0.506 121.931 121.223 0.336 0.000 2.046 20 L HA -0.263 4.078 4.340 0.002 0.000 0.208 20 L C 2.670 179.577 176.870 0.062 0.000 1.077 20 L CA 1.655 56.602 54.840 0.177 0.000 0.747 20 L CB -0.921 41.256 42.059 0.197 0.000 0.896 20 L HN -0.059 nan 8.230 nan 0.000 0.432 21 K N 0.001 120.442 120.400 0.068 0.000 2.009 21 K HA -0.265 4.056 4.320 0.002 0.000 0.210 21 K C 2.016 178.614 176.600 -0.004 0.000 1.049 21 K CA 1.883 58.194 56.287 0.040 0.000 0.929 21 K CB -0.249 32.284 32.500 0.054 0.000 0.714 21 K HN 0.358 nan 8.250 nan 0.000 0.440 22 E N 0.455 120.637 120.200 -0.031 0.000 2.107 22 E HA -0.109 4.242 4.350 0.002 0.000 0.191 22 E C 1.661 178.137 176.600 -0.207 0.000 0.982 22 E CA 1.216 57.569 56.400 -0.078 0.000 0.809 22 E CB 0.187 29.875 29.700 -0.021 0.000 0.756 22 E HN 0.171 nan 8.360 nan 0.000 0.459 23 T N -0.440 113.875 114.554 -0.397 0.000 2.812 23 T HA -0.115 4.236 4.350 0.002 0.000 0.264 23 T C 0.804 175.189 174.700 -0.526 0.000 1.042 23 T CA 1.157 62.881 62.100 -0.626 0.000 1.140 23 T CB -0.219 67.864 68.868 -1.309 0.000 0.870 23 T HN 0.271 nan 8.240 nan 0.000 0.445 24 Y N 0.601 120.729 120.300 -0.286 0.000 2.458 24 Y HA 0.380 4.931 4.550 0.002 0.000 0.256 24 Y C 0.663 176.499 175.900 -0.107 0.000 1.159 24 Y CA -0.717 57.285 58.100 -0.164 0.000 1.261 24 Y CB -0.053 38.333 38.460 -0.123 0.000 1.119 24 Y HN 0.010 nan 8.280 nan 0.000 0.524 25 R N -0.209 120.288 120.500 -0.005 0.000 3.322 25 R HA -0.161 4.180 4.340 0.002 0.000 0.253 25 R C -0.252 176.064 176.300 0.025 0.000 0.987 25 R CA 0.512 56.608 56.100 -0.006 0.000 0.666 25 R CB -1.903 28.380 30.300 -0.027 0.000 1.072 25 R HN 0.263 nan 8.270 nan 0.000 0.447 26 A N 0.641 123.486 122.820 0.042 0.000 2.486 26 A HA 0.623 4.944 4.320 0.002 0.000 0.289 26 A C -0.246 177.349 177.584 0.018 0.000 1.176 26 A CA -0.889 51.167 52.037 0.032 0.000 0.757 26 A CB 1.121 20.144 19.000 0.039 0.000 1.337 26 A HN 0.344 nan 8.150 nan 0.000 0.423 27 E N 0.061 120.265 120.200 0.007 0.000 2.242 27 E HA 0.605 4.956 4.350 0.002 0.000 0.275 27 E C -1.274 175.324 176.600 -0.004 0.000 1.002 27 E CA -0.741 55.660 56.400 0.002 0.000 0.841 27 E CB 1.635 31.334 29.700 -0.002 0.000 1.109 27 E HN 0.204 nan 8.360 nan 0.000 0.394 28 V N 3.486 123.397 119.914 -0.005 0.000 2.448 28 V HA 0.270 4.391 4.120 0.002 0.000 0.295 28 V C -0.505 175.575 176.094 -0.022 0.000 1.025 28 V CA -0.796 61.497 62.300 -0.011 0.000 0.859 28 V CB 1.120 32.943 31.823 -0.001 0.000 0.988 28 V HN 0.607 nan 8.190 nan 0.000 0.431 29 I N 4.567 125.129 120.570 -0.013 0.000 2.312 29 I HA 0.577 4.747 4.170 0.002 0.000 0.290 29 I C 0.675 176.800 176.117 0.014 0.000 1.008 29 I CA 0.186 61.483 61.300 -0.005 0.000 1.226 29 I CB 1.499 39.502 38.000 0.005 0.000 1.371 29 I HN 0.686 nan 8.210 nan 0.000 0.468 30 A N 6.620 129.431 122.820 -0.016 0.000 2.331 30 A HA 0.626 4.947 4.320 0.002 0.000 0.283 30 A C -0.895 176.772 177.584 0.138 0.000 1.142 30 A CA -0.199 51.837 52.037 -0.001 0.000 0.812 30 A CB 0.228 19.079 19.000 -0.248 0.000 1.074 30 A HN 0.538 nan 8.150 nan 0.000 0.497 31 F N 2.196 122.168 119.950 0.037 0.000 2.499 31 F HA 0.581 5.109 4.527 0.002 0.000 0.333 31 F C -0.371 175.462 175.800 0.054 0.000 1.138 31 F CA -0.256 57.761 58.000 0.029 0.000 0.945 31 F CB 1.923 40.926 39.000 0.005 0.000 1.181 31 F HN 0.423 nan 8.300 nan 0.000 0.435 32 T N 5.781 119.939 114.554 -0.660 0.000 2.792 32 T HA 0.785 5.136 4.350 0.002 0.000 0.280 32 T C -0.615 173.534 174.700 -0.917 0.000 0.990 32 T CA -0.523 61.213 62.100 -0.606 0.000 0.960 32 T CB 1.291 70.038 68.868 -0.201 0.000 0.939 32 T HN 0.777 nan 8.240 nan 0.000 0.439 33 A N 2.385 124.714 122.820 -0.818 0.000 2.330 33 A HA 0.641 4.962 4.320 0.002 0.000 0.327 33 A C -0.514 176.875 177.584 -0.325 0.000 1.155 33 A CA -0.735 50.947 52.037 -0.591 0.000 0.803 33 A CB 0.778 19.491 19.000 -0.479 0.000 1.208 33 A HN 0.707 nan 8.150 nan 0.000 0.477 34 D N 2.457 122.719 120.400 -0.230 0.000 2.396 34 D HA 0.374 5.015 4.640 0.002 0.000 0.225 34 D C 0.331 176.535 176.300 -0.160 0.000 1.121 34 D CA -0.275 53.628 54.000 -0.162 0.000 0.853 34 D CB 0.348 41.086 40.800 -0.103 0.000 1.043 34 D HN 0.444 nan 8.370 nan 0.000 0.500 35 I N 0.685 121.132 120.570 -0.205 0.000 3.707 35 I HA 0.510 4.681 4.170 0.002 0.000 0.330 35 I C 0.893 176.913 176.117 -0.163 0.000 1.572 35 I CA -0.709 60.425 61.300 -0.276 0.000 1.104 35 I CB 0.349 37.987 38.000 -0.603 0.000 1.240 35 I HN 0.451 nan 8.210 nan 0.000 0.475 36 G N 2.296 111.050 108.800 -0.077 0.000 2.165 36 G HA2 -0.246 3.715 3.960 0.002 0.000 0.226 36 G HA3 -0.246 3.715 3.960 0.002 0.000 0.226 36 G C 0.256 175.143 174.900 -0.022 0.000 1.035 36 G CA 0.304 45.395 45.100 -0.015 0.000 0.744 36 G HN 0.561 nan 8.290 nan 0.000 0.501 37 Q N -0.239 119.527 119.800 -0.057 0.000 2.444 37 Q HA 0.440 4.781 4.340 0.002 0.000 0.206 37 Q C 1.912 177.894 176.000 -0.030 0.000 0.948 37 Q CA 1.028 56.801 55.803 -0.049 0.000 0.946 37 Q CB 0.305 28.995 28.738 -0.080 0.000 1.027 37 Q HN 1.760 nan 8.270 nan 0.000 0.513 38 G N 0.344 109.131 108.800 -0.022 0.000 2.225 38 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 38 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 38 G C -0.370 174.518 174.900 -0.020 0.000 1.060 38 G CA 0.262 45.356 45.100 -0.010 0.000 0.833 38 G HN 0.261 nan 8.290 nan 0.000 0.498 39 E N -0.898 119.281 120.200 -0.034 0.000 2.320 39 E HA 0.628 4.979 4.350 0.002 0.000 0.264 39 E C -0.306 176.273 176.600 -0.035 0.000 0.923 39 E CA -0.927 55.450 56.400 -0.037 0.000 0.796 39 E CB 1.010 30.676 29.700 -0.056 0.000 1.262 39 E HN 0.125 nan 8.360 nan 0.000 0.428 40 E N 1.450 121.633 120.200 -0.028 0.000 2.046 40 E HA 0.169 4.520 4.350 0.002 0.000 0.279 40 E C -0.132 176.452 176.600 -0.028 0.000 0.989 40 E CA -0.072 56.315 56.400 -0.022 0.000 0.798 40 E CB 0.629 30.323 29.700 -0.011 0.000 1.086 40 E HN 0.349 nan 8.360 nan 0.000 0.399 41 V N 4.756 124.647 119.914 -0.039 0.000 2.626 41 V HA -0.155 3.966 4.120 0.002 0.000 0.252 41 V C 1.759 177.839 176.094 -0.023 0.000 1.067 41 V CA 1.429 63.699 62.300 -0.050 0.000 1.081 41 V CB -0.350 31.424 31.823 -0.081 0.000 0.686 41 V HN 0.589 nan 8.190 nan 0.000 0.468 42 E N 0.185 120.378 120.200 -0.012 0.000 2.204 42 E HA -0.173 4.178 4.350 0.002 0.000 0.194 42 E C 2.179 178.787 176.600 0.012 0.000 0.989 42 E CA 0.842 57.243 56.400 0.001 0.000 0.824 42 E CB -0.066 29.634 29.700 0.001 0.000 0.756 42 E HN 0.711 nan 8.360 nan 0.000 0.477 43 E N 0.483 120.690 120.200 0.011 0.000 2.152 43 E HA -0.079 4.272 4.350 0.002 0.000 0.192 43 E C 1.932 178.561 176.600 0.049 0.000 0.983 43 E CA 0.818 57.232 56.400 0.022 0.000 0.818 43 E CB 0.026 29.733 29.700 0.012 0.000 0.758 43 E HN 0.156 nan 8.360 nan 0.000 0.467 44 A N 1.470 124.322 122.820 0.054 0.000 1.930 44 A HA -0.111 4.210 4.320 0.002 0.000 0.215 44 A C 2.089 179.792 177.584 0.197 0.000 1.176 44 A CA 0.893 53.011 52.037 0.135 0.000 0.632 44 A CB -0.276 18.760 19.000 0.060 0.000 0.819 44 A HN 0.037 nan 8.150 nan 0.000 0.445 45 R N 0.032 120.585 120.500 0.087 0.000 2.081 45 R HA -0.162 4.179 4.340 0.002 0.000 0.235 45 R C 1.867 178.176 176.300 0.015 0.000 1.131 45 R CA 1.891 58.016 56.100 0.042 0.000 0.960 45 R CB -0.227 30.083 30.300 0.018 0.000 0.856 45 R HN 0.664 nan 8.270 nan 0.000 0.436 46 E N -0.081 120.135 120.200 0.026 0.000 2.152 46 E HA -0.159 4.192 4.350 0.002 0.000 0.192 46 E C 1.884 178.495 176.600 0.019 0.000 0.983 46 E CA 0.808 57.216 56.400 0.014 0.000 0.818 46 E CB 0.077 29.787 29.700 0.017 0.000 0.758 46 E HN 0.253 nan 8.360 nan 0.000 0.467 47 K N 0.894 121.329 120.400 0.059 0.000 2.097 47 K HA -0.091 4.230 4.320 0.002 0.000 0.205 47 K C 2.112 178.729 176.600 0.028 0.000 1.050 47 K CA 0.972 57.310 56.287 0.084 0.000 0.938 47 K CB -0.036 32.562 32.500 0.164 0.000 0.718 47 K HN 0.068 nan 8.250 nan 0.000 0.442 48 A N 1.507 124.275 122.820 -0.088 0.000 1.883 48 A HA -0.149 4.172 4.320 0.002 0.000 0.217 48 A C 2.100 179.560 177.584 -0.207 0.000 1.186 48 A CA 1.332 53.114 52.037 -0.425 0.000 0.624 48 A CB -0.652 17.945 19.000 -0.672 0.000 0.822 48 A HN 0.309 nan 8.150 nan 0.000 0.444 49 L N -1.229 119.926 121.223 -0.112 0.000 2.042 49 L HA -0.197 4.144 4.340 0.002 0.000 0.210 49 L C 2.848 179.694 176.870 -0.040 0.000 1.076 49 L CA 1.550 56.351 54.840 -0.065 0.000 0.749 49 L CB -0.476 41.561 42.059 -0.036 0.000 0.893 49 L HN 0.349 nan 8.230 nan 0.000 0.432 50 R N -0.739 119.747 120.500 -0.022 0.000 2.152 50 R HA -0.104 4.237 4.340 0.002 0.000 0.232 50 R C 1.964 178.267 176.300 0.005 0.000 1.117 50 R CA 1.579 57.678 56.100 -0.001 0.000 0.981 50 R CB -0.288 30.021 30.300 0.014 0.000 0.870 50 R HN 0.339 nan 8.270 nan 0.000 0.451 51 T N -1.402 113.148 114.554 -0.006 0.000 3.113 51 T HA 0.107 4.458 4.350 0.002 0.000 0.256 51 T C 1.059 175.765 174.700 0.010 0.000 1.131 51 T CA 0.974 63.084 62.100 0.017 0.000 1.074 51 T CB 0.733 69.619 68.868 0.029 0.000 0.944 51 T HN 0.561 nan 8.240 nan 0.000 0.516 52 G N 0.980 109.769 108.800 -0.018 0.000 2.205 52 G HA2 0.041 4.002 3.960 0.002 0.000 0.180 52 G HA3 0.041 4.002 3.960 0.002 0.000 0.180 52 G C 0.223 175.106 174.900 -0.029 0.000 1.004 52 G CA -0.341 44.753 45.100 -0.009 0.000 0.670 52 G HN 0.762 nan 8.290 nan 0.000 0.496 53 A N 0.928 123.705 122.820 -0.071 0.000 2.511 53 A HA 0.628 4.949 4.320 0.002 0.000 0.242 53 A C 1.752 179.308 177.584 -0.046 0.000 1.069 53 A CA 1.277 53.267 52.037 -0.078 0.000 0.763 53 A CB 0.421 19.336 19.000 -0.142 0.000 1.001 53 A HN 1.662 nan 8.150 nan 0.000 0.498 54 S N 1.072 116.754 115.700 -0.030 0.000 2.489 54 S HA 0.078 4.549 4.470 0.002 0.000 0.228 54 S C 0.523 175.112 174.600 -0.018 0.000 0.995 54 S CA 1.060 59.249 58.200 -0.019 0.000 0.934 54 S CB -0.184 63.009 63.200 -0.012 0.000 0.771 54 S HN 0.822 nan 8.310 nan 0.000 0.522 55 K N -0.278 120.108 120.400 -0.024 0.000 2.583 55 K HA 0.552 4.873 4.320 0.002 0.000 0.260 55 K C -2.203 174.386 176.600 -0.018 0.000 0.931 55 K CA -0.334 55.944 56.287 -0.014 0.000 0.849 55 K CB 1.557 34.056 32.500 -0.002 0.000 1.347 55 K HN 0.148 nan 8.250 nan 0.000 0.425 56 A N 5.323 128.136 122.820 -0.013 0.000 2.330 56 A HA 0.693 5.014 4.320 0.002 0.000 0.313 56 A C -0.949 176.658 177.584 0.037 0.000 1.124 56 A CA -0.770 51.261 52.037 -0.009 0.000 0.774 56 A CB 0.496 19.465 19.000 -0.052 0.000 1.198 56 A HN 0.620 nan 8.150 nan 0.000 0.465 57 I N 1.692 122.318 120.570 0.094 0.000 2.441 57 I HA 0.654 4.825 4.170 0.002 0.000 0.295 57 I C 0.339 176.530 176.117 0.124 0.000 0.994 57 I CA -0.494 60.895 61.300 0.148 0.000 1.144 57 I CB 2.176 40.328 38.000 0.254 0.000 1.314 57 I HN 0.710 nan 8.210 nan 0.000 0.445 58 A N 7.566 130.429 122.820 0.072 0.000 2.375 58 A HA 0.841 5.162 4.320 0.002 0.000 0.295 58 A C -1.122 176.470 177.584 0.014 0.000 1.066 58 A CA -0.394 51.627 52.037 -0.028 0.000 0.722 58 A CB 1.019 19.998 19.000 -0.035 0.000 1.206 58 A HN 0.649 nan 8.150 nan 0.000 0.435 59 L N 1.547 122.759 121.223 -0.019 0.000 2.381 59 L HA 0.462 4.803 4.340 0.002 0.000 0.268 59 L C -0.776 176.068 176.870 -0.044 0.000 0.997 59 L CA -0.977 53.878 54.840 0.025 0.000 0.818 59 L CB 2.227 44.360 42.059 0.124 0.000 1.310 59 L HN 0.702 nan 8.230 nan 0.000 0.416 60 D N 3.101 123.493 120.400 -0.014 0.000 2.365 60 D HA 0.246 4.887 4.640 0.002 0.000 0.237 60 D C 0.133 176.429 176.300 -0.007 0.000 1.190 60 D CA 0.014 54.002 54.000 -0.020 0.000 0.867 60 D CB 0.998 41.799 40.800 0.002 0.000 1.050 60 D HN 0.407 nan 8.370 nan 0.000 0.491 61 L N 3.492 124.695 121.223 -0.033 0.000 2.910 61 L HA 0.172 4.513 4.340 0.002 0.000 0.252 61 L C 1.788 178.696 176.870 0.063 0.000 1.195 61 L CA -0.314 54.528 54.840 0.003 0.000 1.003 61 L CB 0.211 42.226 42.059 -0.073 0.000 1.328 61 L HN 0.101 nan 8.230 nan 0.000 0.540 62 K N 0.595 121.027 120.400 0.054 0.000 2.032 62 K HA -0.158 4.163 4.320 0.002 0.000 0.209 62 K C 2.011 178.678 176.600 0.111 0.000 1.048 62 K CA 1.306 57.658 56.287 0.109 0.000 0.927 62 K CB 0.043 32.583 32.500 0.066 0.000 0.712 62 K HN 0.132 nan 8.250 nan 0.000 0.441 63 E N 0.505 120.743 120.200 0.063 0.000 2.077 63 E HA -0.220 4.131 4.350 0.002 0.000 0.193 63 E C 2.049 178.678 176.600 0.049 0.000 0.989 63 E CA 1.044 57.459 56.400 0.026 0.000 0.800 63 E CB -0.039 29.677 29.700 0.028 0.000 0.746 63 E HN 0.439 nan 8.360 nan 0.000 0.452 64 E N -0.168 120.111 120.200 0.132 0.000 2.072 64 E HA -0.166 4.185 4.350 0.002 0.000 0.191 64 E C 1.992 178.787 176.600 0.324 0.000 0.985 64 E CA 0.462 56.996 56.400 0.224 0.000 0.801 64 E CB -0.170 29.707 29.700 0.296 0.000 0.750 64 E HN 0.107 nan 8.360 nan 0.000 0.452 65 F N 1.289 121.285 119.950 0.077 0.000 2.065 65 F HA -0.242 4.286 4.527 0.002 0.000 0.298 65 F C 1.984 177.811 175.800 0.044 0.000 1.112 65 F CA 1.593 59.601 58.000 0.013 0.000 1.212 65 F CB -0.734 38.203 39.000 -0.104 0.000 0.975 65 F HN -0.103 nan 8.300 nan 0.000 0.476 66 V N 0.971 120.708 119.914 -0.296 0.000 2.379 66 V HA -0.205 3.916 4.120 0.002 0.000 0.245 66 V C 2.629 178.317 176.094 -0.677 0.000 1.044 66 V CA 2.074 64.014 62.300 -0.600 0.000 1.036 66 V CB -0.852 30.637 31.823 -0.557 0.000 0.664 66 V HN 0.321 nan 8.190 nan 0.000 0.453 67 R N 0.243 120.485 120.500 -0.431 0.000 2.066 67 R HA -0.150 4.191 4.340 0.002 0.000 0.232 67 R C 1.570 177.825 176.300 -0.074 0.000 1.131 67 R CA 1.940 57.853 56.100 -0.312 0.000 0.955 67 R CB -0.116 30.114 30.300 -0.115 0.000 0.851 67 R HN 0.487 nan 8.270 nan 0.000 0.432 68 D N -1.439 118.977 120.400 0.026 0.000 2.369 68 D HA 0.044 4.685 4.640 0.002 0.000 0.211 68 D C 0.585 176.706 176.300 -0.298 0.000 1.077 68 D CA 0.495 54.463 54.000 -0.054 0.000 0.842 68 D CB 0.424 41.190 40.800 -0.057 0.000 0.947 68 D HN 0.198 nan 8.370 nan 0.000 0.509 69 F N -0.645 119.275 119.950 -0.050 0.000 2.347 69 F HA 0.060 4.588 4.527 0.002 0.000 0.266 69 F C 2.188 177.835 175.800 -0.255 0.000 0.884 69 F CA -0.058 57.814 58.000 -0.213 0.000 1.123 69 F CB -0.448 38.353 39.000 -0.331 0.000 1.098 69 F HN -0.261 nan 8.300 nan 0.000 0.803 70 V N 0.652 120.451 119.914 -0.191 0.000 2.261 70 V HA -0.270 3.851 4.120 0.002 0.000 0.246 70 V C 2.252 178.421 176.094 0.124 0.000 1.047 70 V CA 1.793 63.980 62.300 -0.189 0.000 1.015 70 V CB -0.658 30.916 31.823 -0.415 0.000 0.642 70 V HN 0.154 nan 8.190 nan 0.000 0.446 71 F N 0.230 120.133 119.950 -0.078 0.000 2.095 71 F HA -0.044 4.484 4.527 0.001 0.000 0.298 71 F C 0.241 176.055 175.800 0.024 0.000 1.104 71 F CA 1.076 59.062 58.000 -0.023 0.000 1.232 71 F CB -2.636 36.355 39.000 -0.015 0.000 0.987 71 F HN 0.267 nan 8.300 nan 0.000 0.475 72 P HA -0.236 nan 4.420 nan 0.000 0.216 72 P C 2.195 179.644 177.300 0.248 0.000 1.153 72 P CA 1.779 65.032 63.100 0.256 0.000 0.858 72 P CB -0.214 31.697 31.700 0.351 0.000 0.789 73 M N -1.716 118.079 119.600 0.326 0.000 2.086 73 M HA -0.162 4.319 4.480 0.002 0.000 0.261 73 M C 1.957 178.280 176.300 0.039 0.000 1.067 73 M CA 2.025 57.513 55.300 0.314 0.000 1.116 73 M CB -0.425 32.326 32.600 0.251 0.000 1.348 73 M HN -0.154 nan 8.290 nan 0.000 0.407 74 M N -0.724 118.898 119.600 0.036 0.000 2.159 74 M HA -0.196 4.285 4.480 0.002 0.000 0.263 74 M C 2.168 178.397 176.300 -0.119 0.000 1.063 74 M CA 1.594 56.881 55.300 -0.022 0.000 1.110 74 M CB -0.571 32.041 32.600 0.020 0.000 1.374 74 M HN 0.264 nan 8.290 nan 0.000 0.411 75 R N 0.204 120.639 120.500 -0.109 0.000 2.170 75 R HA -0.125 4.216 4.340 0.002 0.000 0.242 75 R C 1.987 178.101 176.300 -0.311 0.000 1.145 75 R CA 1.477 57.485 56.100 -0.152 0.000 0.984 75 R CB -0.274 29.983 30.300 -0.073 0.000 0.869 75 R HN 0.388 nan 8.270 nan 0.000 0.455 76 A N -0.506 121.975 122.820 -0.564 0.000 2.218 76 A HA 0.195 4.516 4.320 0.002 0.000 0.209 76 A C 1.238 178.306 177.584 -0.858 0.000 1.168 76 A CA 0.679 51.950 52.037 -1.276 0.000 0.804 76 A CB 0.089 17.728 19.000 -2.267 0.000 0.834 76 A HN 0.421 nan 8.150 nan 0.000 0.482 77 G N -1.017 107.533 108.800 -0.417 0.000 2.221 77 G HA2 0.060 4.021 3.960 0.002 0.000 0.265 77 G HA3 0.060 4.021 3.960 0.002 0.000 0.265 77 G C 0.371 175.216 174.900 -0.090 0.000 1.041 77 G CA 0.372 45.357 45.100 -0.191 0.000 0.807 77 G HN 1.603 nan 8.290 nan 0.000 0.502 78 A N -0.515 122.233 122.820 -0.120 0.000 2.522 78 A HA 0.590 4.911 4.320 0.002 0.000 0.256 78 A C 0.385 177.971 177.584 0.003 0.000 1.086 78 A CA 0.687 52.727 52.037 0.005 0.000 0.763 78 A CB 0.714 19.814 19.000 0.166 0.000 1.024 78 A HN 1.355 nan 8.150 nan 0.000 0.502 79 V N 3.857 123.770 119.914 -0.001 0.000 2.612 79 V HA 0.190 4.311 4.120 0.002 0.000 0.301 79 V C -1.071 175.026 176.094 0.005 0.000 1.059 79 V CA -0.543 61.721 62.300 -0.059 0.000 0.886 79 V CB 1.508 33.236 31.823 -0.157 0.000 1.007 79 V HN 0.796 nan 8.190 nan 0.000 0.426 80 Y N 3.718 123.952 120.300 -0.109 0.000 2.365 80 Y HA 0.349 4.900 4.550 0.002 0.000 0.340 80 Y C 1.123 176.976 175.900 -0.078 0.000 1.016 80 Y CA -0.399 57.640 58.100 -0.103 0.000 1.196 80 Y CB 0.514 38.914 38.460 -0.100 0.000 1.167 80 Y HN 0.878 nan 8.280 nan 0.000 0.509 81 E N 4.275 124.110 120.200 -0.609 0.000 2.199 81 E HA -0.312 4.039 4.350 0.002 0.000 0.208 81 E C 1.189 177.641 176.600 -0.246 0.000 1.310 81 E CA 0.655 56.773 56.400 -0.470 0.000 0.709 81 E CB -1.475 27.865 29.700 -0.599 0.000 1.127 81 E HN 1.196 nan 8.360 nan 0.000 0.354 82 G N -1.064 107.557 108.800 -0.298 0.000 2.412 82 G HA2 -0.419 3.542 3.960 0.002 0.000 0.252 82 G HA3 -0.419 3.542 3.960 0.002 0.000 0.252 82 G C 0.551 175.026 174.900 -0.709 0.000 1.038 82 G CA 1.054 45.832 45.100 -0.536 0.000 0.628 82 G HN 0.472 nan 8.290 nan 0.000 0.531 83 Y N -2.470 117.800 120.300 -0.050 0.000 2.438 83 Y HA 0.406 4.957 4.550 0.002 0.000 0.274 83 Y C 0.774 176.692 175.900 0.030 0.000 1.085 83 Y CA -0.557 57.528 58.100 -0.026 0.000 1.199 83 Y CB 0.300 38.774 38.460 0.024 0.000 1.317 83 Y HN 0.190 nan 8.280 nan 0.000 0.545 84 Y N 3.023 123.348 120.300 0.041 0.000 2.531 84 Y HA 0.206 4.757 4.550 0.002 0.000 0.347 84 Y C 0.672 176.523 175.900 -0.081 0.000 1.024 84 Y CA -0.947 57.105 58.100 -0.080 0.000 1.306 84 Y CB 0.344 38.755 38.460 -0.080 0.000 1.149 84 Y HN 0.136 nan 8.280 nan 0.000 0.527 85 L N 7.122 128.170 121.223 -0.292 0.000 2.650 85 L HA -0.026 4.314 4.340 0.002 0.000 0.235 85 L C 0.670 177.153 176.870 -0.645 0.000 1.149 85 L CA 0.189 54.812 54.840 -0.361 0.000 0.887 85 L CB -0.451 41.513 42.059 -0.158 0.000 1.021 85 L HN 0.798 nan 8.230 nan 0.000 0.441 86 L N -0.573 119.737 121.223 -1.522 0.000 3.717 86 L HA -0.266 4.075 4.340 0.002 0.000 0.411 86 L C 1.738 178.185 176.870 -0.706 0.000 1.233 86 L CA 0.097 54.162 54.840 -1.291 0.000 0.917 86 L CB -2.071 39.651 42.059 -0.561 0.000 1.902 86 L HN 0.404 nan 8.230 nan 0.000 0.894 87 G N -0.703 107.654 108.800 -0.738 0.000 2.476 87 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 87 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 87 G C 1.260 175.804 174.900 -0.594 0.000 1.164 87 G CA 1.584 46.095 45.100 -0.982 0.000 0.768 87 G HN 0.434 nan 8.290 nan 0.000 0.560 88 T N 0.830 115.267 114.554 -0.195 0.000 2.937 88 T HA 0.003 4.354 4.350 0.002 0.000 0.260 88 T C 2.873 177.523 174.700 -0.084 0.000 1.051 88 T CA 1.159 63.270 62.100 0.018 0.000 1.141 88 T CB -0.190 68.805 68.868 0.210 0.000 0.879 88 T HN 0.256 nan 8.240 nan 0.000 0.459 89 S N 2.320 117.973 115.700 -0.079 0.000 2.368 89 S HA -0.150 4.321 4.470 0.002 0.000 0.226 89 S C 1.967 176.444 174.600 -0.205 0.000 1.044 89 S CA 1.637 59.739 58.200 -0.163 0.000 1.062 89 S CB -0.496 62.615 63.200 -0.147 0.000 0.931 89 S HN 0.613 nan 8.310 nan 0.000 0.440 90 I N 1.004 121.451 120.570 -0.206 0.000 3.001 90 I HA 0.196 4.367 4.170 0.002 0.000 0.268 90 I C 1.960 177.990 176.117 -0.145 0.000 1.267 90 I CA 0.353 61.499 61.300 -0.256 0.000 1.472 90 I CB -0.899 36.947 38.000 -0.257 0.000 1.089 90 I HN 0.165 nan 8.210 nan 0.000 0.468 91 A N 0.888 123.650 122.820 -0.098 0.000 2.030 91 A HA 0.068 4.389 4.320 0.002 0.000 0.215 91 A C 2.264 179.681 177.584 -0.278 0.000 1.164 91 A CA 0.331 52.212 52.037 -0.260 0.000 0.697 91 A CB -0.223 18.512 19.000 -0.442 0.000 0.827 91 A HN 0.181 nan 8.150 nan 0.000 0.457 92 R N 0.233 120.601 120.500 -0.220 0.000 2.083 92 R HA -0.090 4.251 4.340 0.002 0.000 0.237 92 R C -0.625 175.694 176.300 0.032 0.000 1.137 92 R CA 1.652 57.666 56.100 -0.145 0.000 0.951 92 R CB -2.367 27.666 30.300 -0.446 0.000 0.851 92 R HN 0.374 nan 8.270 nan 0.000 0.434 93 P HA -0.134 nan 4.420 nan 0.000 0.216 93 P C 1.559 178.982 177.300 0.205 0.000 1.150 93 P CA 0.740 63.949 63.100 0.181 0.000 0.837 93 P CB -0.102 31.679 31.700 0.135 0.000 0.786 94 L N -0.602 120.454 121.223 -0.277 0.000 2.046 94 L HA -0.137 4.204 4.340 0.002 0.000 0.208 94 L C 1.886 178.803 176.870 0.078 0.000 1.077 94 L CA 2.182 56.794 54.840 -0.381 0.000 0.747 94 L CB -1.212 40.255 42.059 -0.986 0.000 0.896 94 L HN -0.087 nan 8.230 nan 0.000 0.432 95 I N 0.981 121.596 120.570 0.074 0.000 2.142 95 I HA -0.240 3.931 4.170 0.002 0.000 0.240 95 I C 2.954 179.191 176.117 0.201 0.000 1.078 95 I CA 1.542 62.964 61.300 0.203 0.000 1.343 95 I CB -1.798 36.323 38.000 0.202 0.000 1.046 95 I HN 0.264 nan 8.210 nan 0.000 0.405 96 A N 0.813 123.745 122.820 0.186 0.000 1.972 96 A HA -0.255 4.066 4.320 0.002 0.000 0.219 96 A C 2.445 180.075 177.584 0.077 0.000 1.169 96 A CA 1.951 54.054 52.037 0.110 0.000 0.635 96 A CB -0.632 18.489 19.000 0.203 0.000 0.810 96 A HN 0.476 nan 8.150 nan 0.000 0.446 97 K N -1.074 119.414 120.400 0.148 0.000 2.063 97 K HA -0.255 4.066 4.320 0.002 0.000 0.208 97 K C 1.821 178.349 176.600 -0.119 0.000 1.048 97 K CA 1.989 58.297 56.287 0.036 0.000 0.928 97 K CB -0.337 32.273 32.500 0.183 0.000 0.713 97 K HN 0.612 nan 8.250 nan 0.000 0.442 98 H N 0.336 119.347 119.070 -0.098 0.000 2.395 98 H HA 0.010 4.567 4.556 0.002 0.000 0.299 98 H C 1.905 176.967 175.328 -0.443 0.000 1.070 98 H CA 1.620 57.470 56.048 -0.330 0.000 1.356 98 H CB 0.027 29.452 29.762 -0.561 0.000 1.401 98 H HN 0.100 nan 8.280 nan 0.000 0.524 99 L N -0.537 120.563 121.223 -0.206 0.000 2.042 99 L HA -0.186 4.155 4.340 0.002 0.000 0.210 99 L C 2.221 179.002 176.870 -0.149 0.000 1.076 99 L CA 0.932 55.667 54.840 -0.176 0.000 0.749 99 L CB -0.460 41.545 42.059 -0.090 0.000 0.893 99 L HN 0.187 nan 8.230 nan 0.000 0.432 100 V N -0.241 119.597 119.914 -0.127 0.000 2.427 100 V HA -0.254 3.867 4.120 0.002 0.000 0.248 100 V C 2.680 178.701 176.094 -0.122 0.000 1.051 100 V CA 1.690 63.923 62.300 -0.111 0.000 1.048 100 V CB -0.590 31.173 31.823 -0.099 0.000 0.666 100 V HN 0.439 nan 8.190 nan 0.000 0.456 101 R N -0.066 120.336 120.500 -0.163 0.000 2.075 101 R HA -0.084 4.257 4.340 0.002 0.000 0.232 101 R C 2.247 178.468 176.300 -0.132 0.000 1.126 101 R CA 1.604 57.611 56.100 -0.155 0.000 0.963 101 R CB -0.229 29.942 30.300 -0.214 0.000 0.858 101 R HN 0.453 nan 8.270 nan 0.000 0.435 102 I N 0.753 121.224 120.570 -0.165 0.000 2.252 102 I HA -0.210 3.961 4.170 0.002 0.000 0.245 102 I C 2.567 178.632 176.117 -0.087 0.000 1.102 102 I CA 1.164 62.385 61.300 -0.131 0.000 1.385 102 I CB -0.416 37.473 38.000 -0.185 0.000 1.064 102 I HN 0.274 nan 8.210 nan 0.000 0.414 103 A N 0.716 123.483 122.820 -0.089 0.000 1.940 103 A HA -0.237 4.084 4.320 0.002 0.000 0.219 103 A C 2.185 179.739 177.584 -0.051 0.000 1.176 103 A CA 1.805 53.804 52.037 -0.063 0.000 0.631 103 A CB -0.576 18.386 19.000 -0.065 0.000 0.814 103 A HN 0.478 nan 8.150 nan 0.000 0.446 104 E N -0.320 119.846 120.200 -0.057 0.000 2.072 104 E HA -0.183 4.168 4.350 0.002 0.000 0.191 104 E C 1.970 178.548 176.600 -0.037 0.000 0.985 104 E CA 1.343 57.717 56.400 -0.044 0.000 0.801 104 E CB -0.188 29.482 29.700 -0.051 0.000 0.750 104 E HN 0.756 nan 8.360 nan 0.000 0.452 105 E N 0.541 120.715 120.200 -0.042 0.000 2.152 105 E HA -0.116 4.235 4.350 0.002 0.000 0.192 105 E C 1.637 178.223 176.600 -0.024 0.000 0.983 105 E CA 0.597 56.978 56.400 -0.031 0.000 0.818 105 E CB 0.157 29.838 29.700 -0.033 0.000 0.758 105 E HN 0.132 nan 8.360 nan 0.000 0.467 106 E N -0.303 119.881 120.200 -0.027 0.000 2.478 106 E HA 0.039 4.390 4.350 0.002 0.000 0.194 106 E C 1.022 177.611 176.600 -0.018 0.000 1.045 106 E CA 0.520 56.908 56.400 -0.020 0.000 0.868 106 E CB 0.674 30.361 29.700 -0.021 0.000 0.885 106 E HN 0.341 nan 8.360 nan 0.000 0.505 107 G N 1.446 110.234 108.800 -0.020 0.000 2.176 107 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 107 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 107 G C 0.363 175.253 174.900 -0.017 0.000 1.024 107 G CA 0.326 45.416 45.100 -0.016 0.000 0.755 107 G HN 0.468 nan 8.290 nan 0.000 0.507 108 A N 0.011 122.817 122.820 -0.024 0.000 2.328 108 A HA 0.690 5.011 4.320 0.002 0.000 0.284 108 A C 1.177 178.744 177.584 -0.027 0.000 1.160 108 A CA 0.595 52.616 52.037 -0.027 0.000 0.818 108 A CB 0.463 19.441 19.000 -0.036 0.000 1.087 108 A HN 0.905 nan 8.150 nan 0.000 0.504 109 E N 1.983 122.169 120.200 -0.023 0.000 2.435 109 E HA 0.343 4.694 4.350 0.002 0.000 0.195 109 E C 0.467 177.050 176.600 -0.028 0.000 1.029 109 E CA 0.837 57.227 56.400 -0.016 0.000 0.865 109 E CB 0.141 29.840 29.700 -0.003 0.000 0.833 109 E HN 0.688 nan 8.360 nan 0.000 0.510 110 A N 1.199 123.987 122.820 -0.054 0.000 2.566 110 A HA 0.675 4.996 4.320 0.002 0.000 0.292 110 A C -0.807 176.721 177.584 -0.094 0.000 1.112 110 A CA -1.011 50.977 52.037 -0.081 0.000 0.707 110 A CB 1.209 20.133 19.000 -0.127 0.000 1.302 110 A HN 0.349 nan 8.150 nan 0.000 0.409 111 I N -2.587 117.919 120.570 -0.107 0.000 2.934 111 I HA 0.967 5.138 4.170 0.002 0.000 0.306 111 I C -0.312 175.728 176.117 -0.128 0.000 1.110 111 I CA -1.137 60.102 61.300 -0.101 0.000 1.019 111 I CB 2.276 40.220 38.000 -0.094 0.000 1.227 111 I HN 0.988 nan 8.210 nan 0.000 0.434 112 A N 2.187 124.938 122.820 -0.115 0.000 2.539 112 A HA 0.913 5.233 4.320 0.002 0.000 0.296 112 A C -1.394 176.113 177.584 -0.130 0.000 1.073 112 A CA -0.471 51.466 52.037 -0.167 0.000 0.700 112 A CB 1.314 20.237 19.000 -0.128 0.000 1.296 112 A HN 1.116 nan 8.150 nan 0.000 0.405 113 H N -1.722 117.281 119.070 -0.113 0.000 2.980 113 H HA 0.695 5.252 4.556 0.002 0.000 0.367 113 H C 0.278 175.608 175.328 0.002 0.000 1.206 113 H CA -0.336 55.630 56.048 -0.138 0.000 1.126 113 H CB 1.462 31.023 29.762 -0.335 0.000 1.838 113 H HN 0.711 nan 8.280 nan 0.000 0.552 114 G N -0.038 108.928 108.800 0.276 0.000 3.523 114 G HA2 0.459 4.420 3.960 0.002 0.000 0.270 114 G HA3 0.459 4.420 3.960 0.002 0.000 0.270 114 G C 0.161 175.339 174.900 0.463 0.000 1.134 114 G CA 0.042 45.346 45.100 0.340 0.000 0.825 114 G HN 0.888 nan 8.290 nan 0.000 0.534 115 A N 0.989 124.160 122.820 0.584 0.000 2.425 115 A HA 0.574 4.895 4.320 0.002 0.000 0.249 115 A C 1.084 178.727 177.584 0.099 0.000 1.084 115 A CA 0.266 52.459 52.037 0.259 0.000 0.781 115 A CB 0.136 19.236 19.000 0.167 0.000 1.019 115 A HN 0.558 nan 8.150 nan 0.000 0.490 116 T N -0.329 114.072 114.554 -0.256 0.000 2.813 116 T HA 0.412 4.763 4.350 0.002 0.000 0.297 116 T C 1.183 175.831 174.700 -0.087 0.000 1.036 116 T CA 0.059 61.925 62.100 -0.390 0.000 1.044 116 T CB 1.092 69.588 68.868 -0.619 0.000 0.993 116 T HN 1.022 nan 8.240 nan 0.000 0.535 117 G N 0.402 109.190 108.800 -0.020 0.000 2.956 117 G HA2 0.048 4.009 3.960 0.002 0.000 0.207 117 G HA3 0.048 4.009 3.960 0.002 0.000 0.207 117 G C 1.087 175.979 174.900 -0.013 0.000 1.162 117 G CA -0.055 45.056 45.100 0.020 0.000 0.796 117 G HN 0.788 nan 8.290 nan 0.000 0.527 118 K N 0.126 120.495 120.400 -0.053 0.000 2.469 118 K HA 0.257 4.578 4.320 0.002 0.000 0.204 118 K C 0.653 177.221 176.600 -0.053 0.000 1.047 118 K CA -0.007 56.252 56.287 -0.046 0.000 1.072 118 K CB 0.566 33.040 32.500 -0.044 0.000 0.863 118 K HN 0.105 nan 8.250 nan 0.000 0.530 119 G N 0.731 109.489 108.800 -0.070 0.000 3.016 119 G HA2 0.231 4.192 3.960 0.002 0.000 0.270 119 G HA3 0.231 4.192 3.960 0.002 0.000 0.270 119 G C 0.014 174.872 174.900 -0.070 0.000 1.352 119 G CA -0.582 44.475 45.100 -0.071 0.000 1.060 119 G HN -0.005 nan 8.290 nan 0.000 0.538 120 N N 0.011 118.653 118.700 -0.096 0.000 2.368 120 N HA -0.049 4.692 4.740 0.002 0.000 0.176 120 N C 1.402 176.783 175.510 -0.215 0.000 1.021 120 N CA 0.575 53.547 53.050 -0.130 0.000 0.888 120 N CB 0.112 38.452 38.487 -0.246 0.000 0.995 120 N HN 0.446 nan 8.380 nan 0.000 0.437 121 D N 1.918 122.148 120.400 -0.284 0.000 2.149 121 D HA -0.189 4.452 4.640 0.002 0.000 0.198 121 D C 2.044 178.019 176.300 -0.541 0.000 0.990 121 D CA 0.903 54.604 54.000 -0.498 0.000 0.839 121 D CB -0.077 40.411 40.800 -0.521 0.000 0.948 121 D HN 0.585 nan 8.370 nan 0.000 0.460 122 Q N 0.756 120.392 119.800 -0.273 0.000 2.061 122 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 122 Q C 2.266 178.207 176.000 -0.098 0.000 0.984 122 Q CA 1.479 57.190 55.803 -0.152 0.000 0.846 122 Q CB -0.606 28.163 28.738 0.052 0.000 0.902 122 Q HN 0.130 nan 8.270 nan 0.000 0.421 123 V N 1.380 121.244 119.914 -0.083 0.000 2.343 123 V HA -0.244 3.877 4.120 0.002 0.000 0.247 123 V C 2.459 178.498 176.094 -0.093 0.000 1.051 123 V CA 2.246 64.526 62.300 -0.033 0.000 1.036 123 V CB -0.722 31.129 31.823 0.045 0.000 0.654 123 V HN 0.342 nan 8.190 nan 0.000 0.451 124 R N -0.584 119.797 120.500 -0.198 0.000 2.073 124 R HA -0.084 4.257 4.340 0.002 0.000 0.234 124 R C 2.328 178.572 176.300 -0.094 0.000 1.134 124 R CA 1.813 57.784 56.100 -0.214 0.000 0.952 124 R CB -0.500 29.583 30.300 -0.361 0.000 0.850 124 R HN 0.457 nan 8.270 nan 0.000 0.433 125 F N 1.050 120.898 119.950 -0.171 0.000 2.102 125 F HA -0.176 4.352 4.527 0.002 0.000 0.298 125 F C 2.332 178.063 175.800 -0.115 0.000 1.105 125 F CA 0.996 58.891 58.000 -0.175 0.000 1.239 125 F CB 0.018 38.773 39.000 -0.409 0.000 0.991 125 F HN 0.108 nan 8.300 nan 0.000 0.474 126 E N 0.332 120.586 120.200 0.090 0.000 2.112 126 E HA -0.129 4.222 4.350 0.002 0.000 0.190 126 E C 2.234 178.848 176.600 0.023 0.000 0.979 126 E CA 0.630 57.015 56.400 -0.025 0.000 0.814 126 E CB -0.127 29.605 29.700 0.055 0.000 0.762 126 E HN 0.430 nan 8.360 nan 0.000 0.460 127 L N 0.942 122.208 121.223 0.072 0.000 2.046 127 L HA -0.182 4.159 4.340 0.002 0.000 0.208 127 L C 2.944 179.899 176.870 0.142 0.000 1.077 127 L CA 1.656 56.550 54.840 0.089 0.000 0.747 127 L CB -0.614 41.370 42.059 -0.126 0.000 0.896 127 L HN 0.296 nan 8.230 nan 0.000 0.432 128 T N -1.764 112.884 114.554 0.156 0.000 2.857 128 T HA -0.073 4.278 4.350 0.002 0.000 0.266 128 T C 1.902 176.678 174.700 0.127 0.000 1.048 128 T CA 0.993 63.245 62.100 0.253 0.000 1.139 128 T CB -0.046 69.075 68.868 0.423 0.000 0.874 128 T HN 0.302 nan 8.240 nan 0.000 0.455 129 A N 0.495 123.335 122.820 0.033 0.000 1.865 129 A HA 0.003 4.324 4.320 0.002 0.000 0.217 129 A C 2.191 179.753 177.584 -0.036 0.000 1.191 129 A CA 1.684 53.675 52.037 -0.076 0.000 0.623 129 A CB -1.414 17.450 19.000 -0.226 0.000 0.826 129 A HN 0.717 nan 8.150 nan 0.000 0.444 130 Y N -0.322 120.015 120.300 0.063 0.000 2.224 130 Y HA -0.136 4.415 4.550 0.002 0.000 0.289 130 Y C 2.919 178.850 175.900 0.051 0.000 1.146 130 Y CA 0.573 58.705 58.100 0.053 0.000 1.182 130 Y CB -0.201 38.296 38.460 0.061 0.000 0.983 130 Y HN 0.379 nan 8.280 nan 0.000 0.524 131 A N 0.018 122.970 122.820 0.221 0.000 1.930 131 A HA -0.120 4.201 4.320 0.002 0.000 0.217 131 A C 2.080 179.711 177.584 0.078 0.000 1.175 131 A CA 1.355 53.488 52.037 0.161 0.000 0.627 131 A CB -0.785 18.335 19.000 0.200 0.000 0.815 131 A HN 0.483 nan 8.150 nan 0.000 0.443 132 L N -2.088 119.148 121.223 0.020 0.000 2.249 132 L HA 0.142 4.483 4.340 0.002 0.000 0.207 132 L C 1.189 178.046 176.870 -0.022 0.000 1.090 132 L CA 0.848 55.651 54.840 -0.062 0.000 0.802 132 L CB 0.040 42.002 42.059 -0.161 0.000 0.947 132 L HN 0.282 nan 8.230 nan 0.000 0.453 133 K N 0.438 120.850 120.400 0.020 0.000 2.803 133 K HA 0.204 4.525 4.320 0.002 0.000 0.229 133 K C -2.062 174.599 176.600 0.103 0.000 1.084 133 K CA -1.294 55.013 56.287 0.033 0.000 1.063 133 K CB 1.574 34.073 32.500 -0.000 0.000 1.254 133 K HN -0.280 nan 8.250 nan 0.000 0.551 134 P HA -0.171 nan 4.420 nan 0.000 0.218 134 P C -0.089 177.299 177.300 0.146 0.000 1.146 134 P CA 1.204 64.390 63.100 0.144 0.000 0.813 134 P CB 0.343 32.089 31.700 0.077 0.000 0.778 135 D N -0.864 119.598 120.400 0.104 0.000 2.340 135 D HA 0.092 4.733 4.640 0.002 0.000 0.217 135 D C 0.934 177.296 176.300 0.103 0.000 1.081 135 D CA -0.413 53.641 54.000 0.090 0.000 0.842 135 D CB -0.251 40.579 40.800 0.051 0.000 0.934 135 D HN 0.198 nan 8.370 nan 0.000 0.511 136 I N 1.213 121.855 120.570 0.120 0.000 2.754 136 I HA -0.033 4.138 4.170 0.002 0.000 0.285 136 I C 0.386 176.568 176.117 0.109 0.000 1.166 136 I CA -0.184 61.158 61.300 0.069 0.000 1.417 136 I CB 0.557 38.560 38.000 0.005 0.000 1.382 136 I HN -0.294 nan 8.210 nan 0.000 0.588 137 K N 6.115 126.542 120.400 0.045 0.000 2.185 137 K HA 0.574 4.895 4.320 0.002 0.000 0.269 137 K C -1.707 174.881 176.600 -0.020 0.000 0.987 137 K CA -0.691 55.628 56.287 0.054 0.000 0.865 137 K CB 1.156 33.672 32.500 0.026 0.000 1.090 137 K HN 0.491 nan 8.250 nan 0.000 0.450 138 V N 6.356 126.269 119.914 -0.001 0.000 2.417 138 V HA 0.410 4.531 4.120 0.002 0.000 0.291 138 V C -0.311 175.747 176.094 -0.061 0.000 1.024 138 V CA -0.747 61.509 62.300 -0.073 0.000 0.861 138 V CB 1.360 33.110 31.823 -0.122 0.000 0.985 138 V HN 0.703 nan 8.190 nan 0.000 0.436 139 I N 4.220 124.703 120.570 -0.146 0.000 2.382 139 I HA 0.672 4.843 4.170 0.002 0.000 0.286 139 I C 0.203 176.162 176.117 -0.262 0.000 1.002 139 I CA -0.494 60.716 61.300 -0.151 0.000 1.135 139 I CB 1.798 39.649 38.000 -0.247 0.000 1.288 139 I HN 0.653 nan 8.210 nan 0.000 0.448 140 A N 8.005 130.675 122.820 -0.251 0.000 2.399 140 A HA 0.597 4.918 4.320 0.002 0.000 0.327 140 A C -2.047 175.295 177.584 -0.403 0.000 1.367 140 A CA -1.500 50.285 52.037 -0.420 0.000 0.842 140 A CB 0.404 19.242 19.000 -0.269 0.000 1.142 140 A HN 0.461 nan 8.150 nan 0.000 0.495 141 P HA -0.188 nan 4.420 nan 0.000 0.216 141 P C 0.842 177.101 177.300 -1.736 0.000 1.154 141 P CA 1.418 63.739 63.100 -1.298 0.000 0.865 141 P CB 0.038 30.796 31.700 -1.570 0.000 0.789 142 W N -0.234 120.287 121.300 -1.299 0.000 2.364 142 W HA -0.082 4.579 4.660 0.002 0.000 0.281 142 W C 2.173 178.379 176.519 -0.521 0.000 1.219 142 W CA 0.805 57.570 57.345 -0.966 0.000 1.220 142 W CB -0.465 28.743 29.460 -0.419 0.000 1.127 142 W HN -0.086 nan 8.180 nan 0.000 0.556 143 R N -0.169 120.214 120.500 -0.194 0.000 2.317 143 R HA 0.062 4.403 4.340 0.002 0.000 0.208 143 R C 1.063 177.322 176.300 -0.069 0.000 0.914 143 R CA 0.597 56.662 56.100 -0.059 0.000 1.060 143 R CB 0.107 30.404 30.300 -0.005 0.000 1.015 143 R HN 0.346 nan 8.270 nan 0.000 0.498 144 E N -0.335 119.748 120.200 -0.196 0.000 2.414 144 E HA 0.009 4.360 4.350 0.002 0.000 0.208 144 E C 0.059 176.713 176.600 0.090 0.000 0.820 144 E CA -0.226 56.164 56.400 -0.016 0.000 1.143 144 E CB 0.106 29.884 29.700 0.130 0.000 1.150 144 E HN 0.100 nan 8.360 nan 0.000 0.540 145 W N 1.856 123.006 121.300 -0.250 0.000 1.966 145 W HA 0.261 4.922 4.660 0.002 0.000 0.367 145 W C 0.834 177.240 176.519 -0.189 0.000 1.451 145 W CA -0.511 56.670 57.345 -0.272 0.000 1.538 145 W CB -0.450 28.488 29.460 -0.871 0.000 1.251 145 W HN -0.200 nan 8.180 nan 0.000 0.671 146 S N -1.007 114.692 115.700 -0.002 0.000 2.650 146 S HA 0.290 4.761 4.470 0.002 0.000 0.240 146 S C -0.023 174.453 174.600 -0.206 0.000 1.007 146 S CA -0.644 57.515 58.200 -0.067 0.000 0.984 146 S CB -1.062 62.100 63.200 -0.064 0.000 0.910 146 S HN 0.304 nan 8.310 nan 0.000 0.509 147 F N 2.804 122.494 119.950 -0.433 0.000 2.608 147 F HA 0.101 4.629 4.527 0.002 0.000 0.380 147 F C 1.615 177.287 175.800 -0.213 0.000 1.083 147 F CA 0.191 57.886 58.000 -0.508 0.000 1.266 147 F CB 0.478 38.858 39.000 -1.033 0.000 1.076 147 F HN 0.223 nan 8.300 nan 0.000 0.574 148 Q N 2.307 122.157 119.800 0.083 0.000 2.175 148 Q HA 0.347 4.688 4.340 0.002 0.000 0.225 148 Q C 0.281 176.323 176.000 0.070 0.000 0.837 148 Q CA -0.373 55.477 55.803 0.080 0.000 1.032 148 Q CB 1.259 30.031 28.738 0.056 0.000 1.137 148 Q HN 0.857 nan 8.270 nan 0.000 0.483 149 G N -0.363 108.467 108.800 0.050 0.000 2.387 149 G HA2 0.115 4.076 3.960 0.002 0.000 0.294 149 G HA3 0.115 4.076 3.960 0.002 0.000 0.294 149 G C -0.773 174.102 174.900 -0.041 0.000 1.509 149 G CA -0.785 44.329 45.100 0.024 0.000 0.806 149 G HN -0.045 nan 8.290 nan 0.000 0.546 150 R N 0.079 120.566 120.500 -0.022 0.000 2.092 150 R HA 0.045 4.386 4.340 0.002 0.000 0.231 150 R C 2.339 178.586 176.300 -0.088 0.000 1.119 150 R CA 1.877 57.945 56.100 -0.054 0.000 0.970 150 R CB -0.265 30.027 30.300 -0.013 0.000 0.864 150 R HN 0.443 nan 8.270 nan 0.000 0.440 151 K N 0.285 120.654 120.400 -0.051 0.000 2.026 151 K HA -0.128 4.193 4.320 0.002 0.000 0.208 151 K C 1.950 178.518 176.600 -0.053 0.000 1.048 151 K CA 1.828 58.091 56.287 -0.040 0.000 0.929 151 K CB -0.364 32.127 32.500 -0.015 0.000 0.713 151 K HN 0.316 nan 8.250 nan 0.000 0.439 152 E N 0.427 120.595 120.200 -0.052 0.000 2.110 152 E HA -0.160 4.191 4.350 0.002 0.000 0.193 152 E C 1.899 178.408 176.600 -0.152 0.000 0.988 152 E CA 1.145 57.533 56.400 -0.020 0.000 0.804 152 E CB -0.004 29.736 29.700 0.068 0.000 0.745 152 E HN 0.272 nan 8.360 nan 0.000 0.458 153 M N -0.150 119.189 119.600 -0.435 0.000 2.175 153 M HA -0.153 4.328 4.480 0.002 0.000 0.264 153 M C 2.101 178.218 176.300 -0.305 0.000 1.063 153 M CA 0.935 55.772 55.300 -0.771 0.000 1.119 153 M CB -0.100 31.998 32.600 -0.836 0.000 1.377 153 M HN 0.165 nan 8.290 nan 0.000 0.415 154 I N 0.532 121.004 120.570 -0.163 0.000 2.252 154 I HA -0.199 3.972 4.170 0.002 0.000 0.245 154 I C 2.638 178.749 176.117 -0.010 0.000 1.102 154 I CA 1.506 62.766 61.300 -0.067 0.000 1.385 154 I CB -0.749 37.223 38.000 -0.047 0.000 1.064 154 I HN 0.187 nan 8.210 nan 0.000 0.414 155 A N -0.718 122.107 122.820 0.008 0.000 1.933 155 A HA -0.289 4.032 4.320 0.002 0.000 0.218 155 A C 2.395 180.045 177.584 0.110 0.000 1.175 155 A CA 1.750 53.818 52.037 0.051 0.000 0.628 155 A CB -1.154 17.881 19.000 0.059 0.000 0.814 155 A HN 0.530 nan 8.150 nan 0.000 0.444 156 Y N 0.497 120.802 120.300 0.008 0.000 2.163 156 Y HA -0.063 4.488 4.550 0.002 0.000 0.288 156 Y C 2.665 178.630 175.900 0.109 0.000 1.136 156 Y CA 1.372 59.530 58.100 0.098 0.000 1.147 156 Y CB -0.515 37.984 38.460 0.065 0.000 0.987 156 Y HN 0.313 nan 8.280 nan 0.000 0.509 157 A N 0.489 123.398 122.820 0.148 0.000 1.865 157 A HA -0.249 4.072 4.320 0.002 0.000 0.217 157 A C 2.071 179.683 177.584 0.047 0.000 1.191 157 A CA 2.135 54.218 52.037 0.077 0.000 0.623 157 A CB -0.870 18.159 19.000 0.049 0.000 0.826 157 A HN 0.653 nan 8.150 nan 0.000 0.444 158 E N -0.337 119.883 120.200 0.034 0.000 2.077 158 E HA -0.132 4.219 4.350 0.002 0.000 0.193 158 E C 2.294 178.896 176.600 0.003 0.000 0.989 158 E CA 0.926 57.336 56.400 0.017 0.000 0.800 158 E CB -0.334 29.372 29.700 0.010 0.000 0.746 158 E HN 0.625 nan 8.360 nan 0.000 0.452 159 A N 1.093 123.915 122.820 0.004 0.000 1.978 159 A HA -0.195 4.126 4.320 0.002 0.000 0.220 159 A C 1.319 178.813 177.584 -0.150 0.000 1.170 159 A CA 1.598 53.599 52.037 -0.059 0.000 0.636 159 A CB -0.594 18.377 19.000 -0.047 0.000 0.810 159 A HN 0.236 nan 8.150 nan 0.000 0.448 160 H N -1.601 117.353 119.070 -0.193 0.000 2.517 160 H HA 0.384 4.941 4.556 0.002 0.000 0.282 160 H C 1.471 176.753 175.328 -0.077 0.000 1.023 160 H CA 0.294 56.244 56.048 -0.163 0.000 1.169 160 H CB 0.007 29.630 29.762 -0.233 0.000 1.454 160 H HN 0.579 nan 8.280 nan 0.000 0.556 161 G N 0.750 109.564 108.800 0.024 0.000 2.148 161 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 161 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 161 G C 0.223 175.146 174.900 0.038 0.000 0.981 161 G CA 0.135 45.246 45.100 0.019 0.000 0.670 161 G HN 0.396 nan 8.290 nan 0.000 0.528 162 I N 3.095 123.698 120.570 0.056 0.000 2.379 162 I HA 0.210 4.381 4.170 0.002 0.000 0.290 162 I C -1.300 174.842 176.117 0.041 0.000 1.063 162 I CA -1.944 59.392 61.300 0.060 0.000 1.351 162 I CB 0.820 38.868 38.000 0.080 0.000 1.410 162 I HN -0.047 nan 8.210 nan 0.000 0.505 163 P HA 0.028 nan 4.420 nan 0.000 0.265 163 P C -0.625 176.686 177.300 0.018 0.000 1.193 163 P CA 0.038 63.151 63.100 0.023 0.000 0.765 163 P CB 0.755 32.468 31.700 0.021 0.000 0.823 164 V N 1.378 121.298 119.914 0.009 0.000 2.715 164 V HA 0.584 4.705 4.120 0.002 0.000 0.310 164 V C -1.893 174.198 176.094 -0.005 0.000 1.054 164 V CA -2.222 60.079 62.300 0.001 0.000 0.928 164 V CB -0.048 31.773 31.823 -0.003 0.000 1.007 164 V HN 0.393 nan 8.190 nan 0.000 0.437 172 Y N -2.201 118.076 120.300 -0.038 0.000 2.741 172 Y HA 0.758 5.309 4.550 0.002 0.000 0.339 172 Y C -0.696 175.179 175.900 -0.041 0.000 1.226 172 Y CA -1.352 56.724 58.100 -0.041 0.000 1.072 172 Y CB 0.332 38.770 38.460 -0.037 0.000 1.331 172 Y HN -0.129 nan 8.280 nan 0.000 0.453 173 S N 1.206 117.015 115.700 0.182 0.000 2.608 173 S HA 0.863 5.334 4.470 0.002 0.000 0.291 173 S C -0.948 173.681 174.600 0.049 0.000 1.146 173 S CA -0.569 57.668 58.200 0.063 0.000 1.043 173 S CB 0.521 63.712 63.200 -0.014 0.000 1.037 173 S HN 0.642 nan 8.310 nan 0.000 0.520 174 M N 2.657 122.229 119.600 -0.046 0.000 2.501 174 M HA 0.428 4.909 4.480 0.002 0.000 0.293 174 M C -1.870 174.316 176.300 -0.191 0.000 1.192 174 M CA -0.727 54.444 55.300 -0.215 0.000 0.886 174 M CB 2.361 34.830 32.600 -0.218 0.000 1.710 174 M HN 0.622 nan 8.290 nan 0.000 0.457 175 D N 1.675 121.926 120.400 -0.248 0.000 2.788 175 D HA 0.713 5.354 4.640 0.002 0.000 0.247 175 D C -1.778 174.456 176.300 -0.111 0.000 1.236 175 D CA -0.090 53.837 54.000 -0.121 0.000 0.898 175 D CB 1.678 42.462 40.800 -0.027 0.000 1.401 175 D HN 0.715 nan 8.370 nan 0.000 0.549 176 A N 3.441 126.224 122.820 -0.062 0.000 2.356 176 A HA 0.789 5.110 4.320 0.002 0.000 0.310 176 A C -0.654 176.942 177.584 0.019 0.000 1.075 176 A CA -0.729 51.303 52.037 -0.008 0.000 0.746 176 A CB 0.953 19.928 19.000 -0.042 0.000 1.221 176 A HN 0.697 nan 8.150 nan 0.000 0.443 177 N N 0.392 119.147 118.700 0.092 0.000 3.204 177 N HA 0.306 5.047 4.740 0.002 0.000 0.285 177 N C 0.189 175.782 175.510 0.139 0.000 1.536 177 N CA -0.894 52.175 53.050 0.031 0.000 0.832 177 N CB 0.312 38.732 38.487 -0.111 0.000 1.645 177 N HN 0.271 nan 8.380 nan 0.000 0.586 178 L N -0.445 120.888 121.223 0.183 0.000 2.189 178 L HA -0.064 4.277 4.340 0.002 0.000 0.214 178 L C 1.625 178.627 176.870 0.221 0.000 1.097 178 L CA 1.264 56.237 54.840 0.222 0.000 0.764 178 L CB -0.284 41.939 42.059 0.273 0.000 0.900 178 L HN 0.588 nan 8.230 nan 0.000 0.436 179 L N -1.584 119.804 121.223 0.275 0.000 2.202 179 L HA -0.026 4.315 4.340 0.002 0.000 0.205 179 L C 0.890 177.899 176.870 0.232 0.000 1.083 179 L CA 0.421 55.359 54.840 0.163 0.000 0.790 179 L CB 0.094 42.189 42.059 0.059 0.000 0.942 179 L HN 0.499 nan 8.230 nan 0.000 0.452 180 H N -2.364 116.799 119.070 0.155 0.000 2.888 180 H HA 0.422 4.979 4.556 0.002 0.000 0.267 180 H C -1.408 173.999 175.328 0.130 0.000 1.482 180 H CA -1.374 54.774 56.048 0.167 0.000 1.165 180 H CB 0.743 30.640 29.762 0.225 0.000 1.866 180 H HN -0.114 nan 8.280 nan 0.000 0.599 181 I N 1.384 121.900 120.570 -0.090 0.000 2.512 181 I HA 0.321 4.492 4.170 0.002 0.000 0.287 181 I C -0.368 175.328 176.117 -0.701 0.000 1.069 181 I CA -0.723 60.367 61.300 -0.350 0.000 1.056 181 I CB 1.998 39.884 38.000 -0.191 0.000 1.229 181 I HN 0.617 nan 8.210 nan 0.000 0.429 182 S N 5.788 121.002 115.700 -0.809 0.000 2.525 182 S HA 0.689 5.160 4.470 0.002 0.000 0.290 182 S C -1.363 172.765 174.600 -0.787 0.000 1.152 182 S CA -0.169 57.642 58.200 -0.647 0.000 1.072 182 S CB 0.693 63.758 63.200 -0.226 0.000 1.027 182 S HN 0.361 nan 8.310 nan 0.000 0.500 183 Y N 2.071 122.068 120.300 -0.504 0.000 2.406 183 Y HA 0.552 5.103 4.550 0.002 0.000 0.340 183 Y C 0.111 175.776 175.900 -0.391 0.000 0.975 183 Y CA -0.707 57.140 58.100 -0.422 0.000 1.056 183 Y CB 1.792 39.891 38.460 -0.602 0.000 1.210 183 Y HN 0.834 nan 8.280 nan 0.000 0.448 184 E N 0.881 121.026 120.200 -0.092 0.000 2.416 184 E HA 0.699 5.050 4.350 0.002 0.000 0.280 184 E C -0.442 176.159 176.600 0.001 0.000 1.055 184 E CA -1.128 55.224 56.400 -0.079 0.000 0.825 184 E CB 1.984 31.621 29.700 -0.105 0.000 1.312 184 E HN 0.953 nan 8.360 nan 0.000 0.452 185 G N -0.380 108.419 108.800 -0.002 0.000 2.757 185 G HA2 0.270 4.231 3.960 0.002 0.000 0.638 185 G HA3 0.270 4.231 3.960 0.002 0.000 0.638 185 G C 0.690 175.617 174.900 0.046 0.000 1.344 185 G CA 0.288 45.397 45.100 0.014 0.000 0.855 185 G HN 1.838 nan 8.290 nan 0.000 0.537 186 G N -1.594 107.222 108.800 0.027 0.000 2.634 186 G HA2 -0.115 3.846 3.960 0.002 0.000 0.309 186 G HA3 -0.115 3.846 3.960 0.002 0.000 0.309 186 G C 1.497 176.418 174.900 0.036 0.000 1.265 186 G CA 2.218 47.336 45.100 0.029 0.000 0.998 186 G HN 2.074 nan 8.290 nan 0.000 0.551 187 V N 0.514 120.462 119.914 0.056 0.000 2.594 187 V HA -0.097 4.024 4.120 0.002 0.000 0.253 187 V C 2.840 178.945 176.094 0.019 0.000 1.069 187 V CA 2.135 64.460 62.300 0.040 0.000 1.082 187 V CB -0.390 31.465 31.823 0.053 0.000 0.680 187 V HN 0.478 nan 8.190 nan 0.000 0.469 188 L N -0.269 120.963 121.223 0.016 0.000 2.465 188 L HA -0.029 4.312 4.340 0.002 0.000 0.224 188 L C 2.197 179.056 176.870 -0.019 0.000 1.145 188 L CA 1.288 56.106 54.840 -0.037 0.000 0.834 188 L CB -1.043 40.968 42.059 -0.079 0.000 0.944 188 L HN 0.430 nan 8.230 nan 0.000 0.451 189 E N -0.945 119.257 120.200 0.004 0.000 2.338 189 E HA -0.145 4.206 4.350 0.002 0.000 0.197 189 E C 0.363 176.977 176.600 0.024 0.000 1.007 189 E CA 0.262 56.668 56.400 0.011 0.000 0.849 189 E CB 0.075 29.783 29.700 0.014 0.000 0.774 189 E HN 0.305 nan 8.360 nan 0.000 0.506 190 D N 0.793 121.211 120.400 0.031 0.000 2.380 190 D HA 0.021 4.662 4.640 0.002 0.000 0.230 190 D C -1.532 174.811 176.300 0.072 0.000 1.154 190 D CA -2.512 51.525 54.000 0.060 0.000 0.859 190 D CB 1.148 41.992 40.800 0.072 0.000 1.045 190 D HN -0.104 nan 8.370 nan 0.000 0.495 191 P HA -0.103 nan 4.420 nan 0.000 0.223 191 P C 1.099 178.496 177.300 0.161 0.000 1.144 191 P CA 0.572 63.730 63.100 0.097 0.000 0.783 191 P CB 0.041 31.802 31.700 0.101 0.000 0.771 192 W N 0.750 122.040 121.300 -0.018 0.000 3.077 192 W HA 0.382 5.043 4.660 0.002 0.000 0.266 192 W C -0.356 176.150 176.519 -0.021 0.000 1.300 192 W CA 0.031 57.365 57.345 -0.017 0.000 1.586 192 W CB 0.476 29.929 29.460 -0.012 0.000 1.103 192 W HN -0.180 nan 8.180 nan 0.000 0.652 193 A N 2.028 124.842 122.820 -0.010 0.000 2.289 193 A HA 0.223 4.544 4.320 0.002 0.000 0.298 193 A C -0.176 177.323 177.584 -0.141 0.000 1.208 193 A CA -0.371 51.611 52.037 -0.091 0.000 0.845 193 A CB 0.424 19.417 19.000 -0.010 0.000 1.125 193 A HN 0.356 nan 8.150 nan 0.000 0.517 194 E N 3.142 123.233 120.200 -0.182 0.000 2.392 194 E HA 0.266 4.617 4.350 0.002 0.000 0.264 194 E C -2.115 174.402 176.600 -0.139 0.000 1.024 194 E CA -1.390 54.911 56.400 -0.164 0.000 0.903 194 E CB 0.328 29.930 29.700 -0.163 0.000 0.963 194 E HN 0.424 nan 8.360 nan 0.000 0.432 195 P HA 0.046 nan 4.420 nan 0.000 0.268 195 P C -2.411 174.777 177.300 -0.186 0.000 1.208 195 P CA -0.701 62.264 63.100 -0.224 0.000 0.777 195 P CB -0.008 31.488 31.700 -0.340 0.000 0.875 196 P HA 0.051 nan 4.420 nan 0.000 0.269 196 P C -0.498 176.730 177.300 -0.121 0.000 1.209 196 P CA 0.037 63.073 63.100 -0.106 0.000 0.776 196 P CB 0.692 32.373 31.700 -0.032 0.000 0.876 197 K N 0.745 121.106 120.400 -0.066 0.000 2.469 197 K HA 0.220 4.541 4.320 0.002 0.000 0.274 197 K C 1.315 177.889 176.600 -0.045 0.000 0.983 197 K CA 0.826 57.085 56.287 -0.046 0.000 0.974 197 K CB -0.417 32.066 32.500 -0.027 0.000 0.913 197 K HN 0.834 nan 8.250 nan 0.000 0.493 198 G N 2.195 110.979 108.800 -0.026 0.000 2.166 198 G HA2 -0.339 3.622 3.960 0.002 0.000 0.260 198 G HA3 -0.339 3.622 3.960 0.002 0.000 0.260 198 G C 0.627 175.491 174.900 -0.059 0.000 0.986 198 G CA 0.797 45.888 45.100 -0.014 0.000 0.683 198 G HN 0.739 nan 8.290 nan 0.000 0.527 199 M N -0.836 118.637 119.600 -0.213 0.000 2.132 199 M HA 0.284 4.765 4.480 0.002 0.000 0.263 199 M C 1.079 177.042 176.300 -0.563 0.000 1.065 199 M CA 0.795 55.816 55.300 -0.465 0.000 1.122 199 M CB 0.021 32.062 32.600 -0.932 0.000 1.365 199 M HN 0.155 nan 8.290 nan 0.000 0.411 200 F N 0.713 120.442 119.950 -0.369 0.000 2.563 200 F HA 0.034 4.562 4.527 0.002 0.000 0.363 200 F C 1.472 177.255 175.800 -0.028 0.000 1.123 200 F CA 0.495 58.350 58.000 -0.241 0.000 1.307 200 F CB 0.426 39.319 39.000 -0.178 0.000 1.115 200 F HN 0.074 nan 8.300 nan 0.000 0.592 201 R N 1.482 122.158 120.500 0.292 0.000 2.350 201 R HA 0.160 4.501 4.340 0.002 0.000 0.199 201 R C 1.639 178.040 176.300 0.167 0.000 0.876 201 R CA 0.086 56.306 56.100 0.201 0.000 1.062 201 R CB 0.038 30.458 30.300 0.200 0.000 1.263 201 R HN 0.682 nan 8.270 nan 0.000 0.641 202 M N 1.501 121.224 119.600 0.205 0.000 2.447 202 M HA 0.048 4.529 4.480 0.002 0.000 0.264 202 M C -0.188 176.176 176.300 0.106 0.000 1.095 202 M CA 0.987 56.376 55.300 0.148 0.000 1.125 202 M CB 0.609 33.311 32.600 0.169 0.000 1.389 202 M HN 0.034 nan 8.290 nan 0.000 0.459 203 T N -1.660 112.954 114.554 0.100 0.000 2.876 203 T HA 0.373 4.724 4.350 0.002 0.000 0.289 203 T C -0.776 173.910 174.700 -0.024 0.000 1.014 203 T CA -0.927 61.176 62.100 0.005 0.000 0.986 203 T CB 2.119 70.937 68.868 -0.084 0.000 1.021 203 T HN 0.324 nan 8.240 nan 0.000 0.458 204 Q N 1.250 121.020 119.800 -0.051 0.000 2.340 204 Q HA 0.208 4.549 4.340 0.002 0.000 0.249 204 Q C -0.613 175.325 176.000 -0.104 0.000 0.957 204 Q CA -0.569 55.198 55.803 -0.060 0.000 0.882 204 Q CB 0.538 29.231 28.738 -0.075 0.000 1.235 204 Q HN 0.619 nan 8.270 nan 0.000 0.439 205 D N 4.435 124.785 120.400 -0.084 0.000 2.424 205 D HA 0.017 4.658 4.640 0.002 0.000 0.244 205 D C -1.763 174.466 176.300 -0.118 0.000 1.134 205 D CA -1.363 52.572 54.000 -0.108 0.000 0.881 205 D CB 1.099 41.863 40.800 -0.060 0.000 1.191 205 D HN 0.449 nan 8.370 nan 0.000 0.445 206 P HA -0.151 nan 4.420 nan 0.000 0.217 206 P C 0.849 178.071 177.300 -0.129 0.000 1.148 206 P CA 1.187 64.201 63.100 -0.143 0.000 0.828 206 P CB 0.365 31.979 31.700 -0.144 0.000 0.783 207 E N -0.549 119.593 120.200 -0.098 0.000 2.204 207 E HA -0.162 4.189 4.350 0.002 0.000 0.195 207 E C 1.485 178.043 176.600 -0.071 0.000 0.990 207 E CA 0.961 57.316 56.400 -0.076 0.000 0.821 207 E CB -0.474 29.193 29.700 -0.055 0.000 0.750 207 E HN 0.406 nan 8.360 nan 0.000 0.477 208 E N -0.244 119.911 120.200 -0.075 0.000 2.481 208 E HA 0.231 4.582 4.350 0.002 0.000 0.198 208 E C 0.333 176.881 176.600 -0.087 0.000 1.027 208 E CA 0.085 56.445 56.400 -0.066 0.000 0.900 208 E CB 0.412 30.080 29.700 -0.053 0.000 0.993 208 E HN 0.136 nan 8.360 nan 0.000 0.482 209 A N 3.040 125.791 122.820 -0.116 0.000 2.406 209 A HA 0.323 4.644 4.320 0.002 0.000 0.243 209 A C -2.225 175.285 177.584 -0.123 0.000 1.082 209 A CA -1.004 50.945 52.037 -0.147 0.000 0.786 209 A CB -0.367 18.540 19.000 -0.155 0.000 1.029 209 A HN -0.140 nan 8.150 nan 0.000 0.495 210 P HA -0.001 nan 4.420 nan 0.000 0.266 210 P C -0.095 177.234 177.300 0.048 0.000 1.193 210 P CA 0.144 63.229 63.100 -0.025 0.000 0.770 210 P CB 0.447 32.140 31.700 -0.012 0.000 0.836 211 D N 0.773 121.229 120.400 0.094 0.000 2.317 211 D HA 0.009 4.650 4.640 0.002 0.000 0.211 211 D C 0.608 177.094 176.300 0.310 0.000 0.966 211 D CA 0.698 54.809 54.000 0.185 0.000 0.876 211 D CB 0.175 41.047 40.800 0.120 0.000 0.927 211 D HN 0.345 nan 8.370 nan 0.000 0.519 212 A N 2.414 125.373 122.820 0.232 0.000 2.274 212 A HA 0.450 4.771 4.320 0.002 0.000 0.309 212 A C -2.255 175.493 177.584 0.274 0.000 1.226 212 A CA -1.215 50.947 52.037 0.209 0.000 0.853 212 A CB 0.786 19.871 19.000 0.141 0.000 1.146 212 A HN -0.111 nan 8.150 nan 0.000 0.518 213 P HA 0.191 nan 4.420 nan 0.000 0.272 213 P C -0.639 176.638 177.300 -0.038 0.000 1.230 213 P CA -0.095 63.061 63.100 0.094 0.000 0.788 213 P CB 0.977 32.591 31.700 -0.143 0.000 0.949 214 E N 1.021 121.090 120.200 -0.219 0.000 2.210 214 E HA 0.308 4.659 4.350 0.002 0.000 0.266 214 E C -1.168 175.289 176.600 -0.239 0.000 0.883 214 E CA -0.713 55.610 56.400 -0.128 0.000 0.761 214 E CB 0.881 30.559 29.700 -0.036 0.000 1.156 214 E HN 0.310 nan 8.360 nan 0.000 0.412 215 Y N 1.853 122.152 120.300 -0.002 0.000 2.310 215 Y HA 0.443 4.994 4.550 0.002 0.000 0.326 215 Y C -0.117 175.793 175.900 0.017 0.000 1.151 215 Y CA -0.387 57.715 58.100 0.004 0.000 1.195 215 Y CB 1.596 40.060 38.460 0.007 0.000 1.210 215 Y HN 0.193 nan 8.280 nan 0.000 0.483 216 V N 2.911 122.916 119.914 0.152 0.000 2.808 216 V HA 0.348 4.469 4.120 0.002 0.000 0.308 216 V C -0.848 175.314 176.094 0.114 0.000 1.099 216 V CA -1.298 61.070 62.300 0.113 0.000 0.920 216 V CB 2.084 33.953 31.823 0.077 0.000 1.014 216 V HN 0.702 nan 8.190 nan 0.000 0.425 217 E N 2.371 122.629 120.200 0.097 0.000 2.199 217 E HA 0.719 5.070 4.350 0.002 0.000 0.269 217 E C -1.526 175.123 176.600 0.082 0.000 0.899 217 E CA -0.711 55.744 56.400 0.091 0.000 0.772 217 E CB 2.822 32.566 29.700 0.075 0.000 1.155 217 E HN 0.412 nan 8.360 nan 0.000 0.408 218 V N 2.612 122.591 119.914 0.109 0.000 2.483 218 V HA 0.188 4.309 4.120 0.002 0.000 0.297 218 V C -0.256 175.922 176.094 0.140 0.000 1.027 218 V CA -0.739 61.615 62.300 0.091 0.000 0.855 218 V CB 1.634 33.542 31.823 0.141 0.000 0.995 218 V HN 0.660 nan 8.190 nan 0.000 0.424 219 E N 3.750 123.972 120.200 0.037 0.000 2.227 219 E HA 0.491 4.842 4.350 0.002 0.000 0.282 219 E C -1.687 174.908 176.600 -0.009 0.000 1.015 219 E CA -0.484 55.966 56.400 0.084 0.000 0.823 219 E CB 0.974 30.700 29.700 0.043 0.000 1.081 219 E HN 0.484 nan 8.360 nan 0.000 0.396 220 F N 4.454 124.407 119.950 0.005 0.000 2.444 220 F HA 0.249 4.777 4.527 0.002 0.000 0.342 220 F C 0.307 176.152 175.800 0.074 0.000 1.121 220 F CA -0.755 57.237 58.000 -0.013 0.000 0.997 220 F CB 0.978 39.932 39.000 -0.077 0.000 1.130 220 F HN 0.581 nan 8.300 nan 0.000 0.454 221 F N 2.036 122.002 119.950 0.027 0.000 2.152 221 F HA 0.237 4.765 4.527 0.002 0.000 0.274 221 F C 0.765 176.579 175.800 0.024 0.000 1.136 221 F CA 0.890 58.901 58.000 0.019 0.000 1.117 221 F CB -0.051 38.944 39.000 -0.007 0.000 1.060 221 F HN 0.408 nan 8.300 nan 0.000 0.509 222 E N -0.229 119.724 120.200 -0.411 0.000 3.588 222 E HA 0.376 4.727 4.350 0.002 0.000 0.213 222 E C 0.249 176.736 176.600 -0.188 0.000 1.168 222 E CA 0.328 56.443 56.400 -0.474 0.000 1.254 222 E CB 0.106 29.411 29.700 -0.658 0.000 1.302 222 E HN 0.745 nan 8.360 nan 0.000 0.429 223 G N 1.483 110.238 108.800 -0.075 0.000 2.234 223 G HA2 -0.190 3.771 3.960 0.002 0.000 0.235 223 G HA3 -0.190 3.771 3.960 0.002 0.000 0.235 223 G C -0.078 174.838 174.900 0.026 0.000 0.997 223 G CA -0.304 44.779 45.100 -0.027 0.000 0.623 223 G HN 0.406 nan 8.290 nan 0.000 0.514 224 D N 1.734 122.104 120.400 -0.051 0.000 2.350 224 D HA 0.500 5.141 4.640 0.002 0.000 0.245 224 D C -2.612 173.363 176.300 -0.541 0.000 1.036 224 D CA -1.289 52.489 54.000 -0.369 0.000 0.848 224 D CB 2.419 43.041 40.800 -0.297 0.000 1.307 224 D HN 0.117 nan 8.370 nan 0.000 0.469 225 P HA 0.013 nan 4.420 nan 0.000 0.276 225 P C 0.669 177.725 177.300 -0.407 0.000 1.243 225 P CA -0.229 62.238 63.100 -1.054 0.000 0.768 225 P CB 1.159 32.237 31.700 -1.037 0.000 0.856 226 V N 0.316 120.078 119.914 -0.253 0.000 3.556 226 V HA 0.694 4.815 4.120 0.002 0.000 0.287 226 V C 0.350 176.410 176.094 -0.056 0.000 1.422 226 V CA 0.219 62.476 62.300 -0.072 0.000 1.038 226 V CB -0.070 31.744 31.823 -0.015 0.000 0.850 226 V HN 0.614 nan 8.190 nan 0.000 0.437 227 A N -0.324 122.445 122.820 -0.084 0.000 2.589 227 A HA 0.803 5.124 4.320 0.002 0.000 0.296 227 A C -1.362 176.202 177.584 -0.034 0.000 1.062 227 A CA -0.386 51.627 52.037 -0.040 0.000 0.686 227 A CB 2.120 21.107 19.000 -0.022 0.000 1.282 227 A HN 0.498 nan 8.150 nan 0.000 0.404 228 V N 2.741 122.652 119.914 -0.006 0.000 2.444 228 V HA 0.386 4.507 4.120 0.002 0.000 0.294 228 V C -0.132 175.978 176.094 0.026 0.000 1.022 228 V CA -0.707 61.601 62.300 0.014 0.000 0.850 228 V CB 1.378 33.214 31.823 0.023 0.000 0.992 228 V HN 0.973 nan 8.190 nan 0.000 0.426 229 N N 4.132 122.854 118.700 0.037 0.000 2.716 229 N HA -0.231 4.510 4.740 0.002 0.000 0.250 229 N C 1.238 176.765 175.510 0.027 0.000 1.033 229 N CA 1.528 54.602 53.050 0.040 0.000 0.727 229 N CB -1.053 37.462 38.487 0.047 0.000 0.950 229 N HN 1.537 nan 8.380 nan 0.000 0.541 230 G N -0.569 108.244 108.800 0.021 0.000 2.234 230 G HA2 -0.378 3.583 3.960 0.002 0.000 0.260 230 G HA3 -0.378 3.583 3.960 0.002 0.000 0.260 230 G C -0.145 174.759 174.900 0.007 0.000 0.987 230 G CA 0.714 45.822 45.100 0.013 0.000 0.625 230 G HN 0.707 nan 8.290 nan 0.000 0.532 231 E N 1.460 121.666 120.200 0.010 0.000 2.130 231 E HA 0.430 4.781 4.350 0.002 0.000 0.284 231 E C 0.567 177.169 176.600 0.002 0.000 1.018 231 E CA -0.942 55.462 56.400 0.007 0.000 0.817 231 E CB 0.350 30.058 29.700 0.014 0.000 1.078 231 E HN 0.201 nan 8.360 nan 0.000 0.396 232 R N 4.376 124.873 120.500 -0.004 0.000 2.449 232 R HA 0.233 4.574 4.340 0.002 0.000 0.296 232 R C -0.368 175.933 176.300 0.002 0.000 1.047 232 R CA 0.161 56.256 56.100 -0.009 0.000 1.018 232 R CB -0.090 30.200 30.300 -0.017 0.000 0.962 232 R HN 0.546 nan 8.270 nan 0.000 0.428 233 L N 1.149 122.377 121.223 0.008 0.000 2.422 233 L HA 0.293 4.634 4.340 0.002 0.000 0.264 233 L C 0.459 177.350 176.870 0.034 0.000 0.984 233 L CA -0.931 53.921 54.840 0.020 0.000 0.819 233 L CB 2.208 44.282 42.059 0.024 0.000 1.330 233 L HN 0.660 nan 8.230 nan 0.000 0.410 234 S N 1.099 116.817 115.700 0.030 0.000 2.584 234 S HA 0.238 4.709 4.470 0.002 0.000 0.270 234 S C -1.968 172.652 174.600 0.034 0.000 1.346 234 S CA -0.810 57.409 58.200 0.031 0.000 1.018 234 S CB 0.872 64.081 63.200 0.015 0.000 0.899 234 S HN 0.437 nan 8.310 nan 0.000 0.542 235 P HA -0.193 nan 4.420 nan 0.000 0.217 235 P C 1.631 178.859 177.300 -0.119 0.000 1.162 235 P CA 2.396 65.421 63.100 -0.125 0.000 0.901 235 P CB -0.259 31.109 31.700 -0.554 0.000 0.793 236 A N -0.613 122.144 122.820 -0.104 0.000 1.898 236 A HA -0.052 4.269 4.320 0.002 0.000 0.216 236 A C 2.304 179.892 177.584 0.007 0.000 1.181 236 A CA 1.955 53.966 52.037 -0.043 0.000 0.620 236 A CB -1.570 17.423 19.000 -0.012 0.000 0.819 236 A HN 0.197 nan 8.150 nan 0.000 0.442 237 A N -0.522 122.306 122.820 0.013 0.000 1.969 237 A HA 0.009 4.330 4.320 0.002 0.000 0.218 237 A C 2.174 179.780 177.584 0.037 0.000 1.169 237 A CA 1.417 53.470 52.037 0.026 0.000 0.635 237 A CB -0.503 18.511 19.000 0.023 0.000 0.810 237 A HN 0.579 nan 8.150 nan 0.000 0.445 238 L N -0.935 120.316 121.223 0.047 0.000 2.072 238 L HA -0.017 4.324 4.340 0.002 0.000 0.205 238 L C 2.383 179.295 176.870 0.070 0.000 1.079 238 L CA 1.032 55.908 54.840 0.061 0.000 0.752 238 L CB -0.148 41.965 42.059 0.089 0.000 0.906 238 L HN 0.433 nan 8.230 nan 0.000 0.436 239 L N -0.357 120.913 121.223 0.079 0.000 2.046 239 L HA -0.253 4.088 4.340 0.002 0.000 0.208 239 L C 2.607 179.519 176.870 0.071 0.000 1.077 239 L CA 1.603 56.492 54.840 0.081 0.000 0.747 239 L CB -0.234 41.859 42.059 0.058 0.000 0.896 239 L HN 0.456 nan 8.230 nan 0.000 0.432 240 Q N 0.433 120.269 119.800 0.060 0.000 2.061 240 Q HA -0.289 4.052 4.340 0.002 0.000 0.204 240 Q C 2.155 178.191 176.000 0.058 0.000 0.984 240 Q CA 2.063 57.902 55.803 0.059 0.000 0.846 240 Q CB -0.263 28.503 28.738 0.048 0.000 0.902 240 Q HN 0.217 nan 8.270 nan 0.000 0.421 241 R N -0.046 120.487 120.500 0.054 0.000 2.083 241 R HA -0.050 4.291 4.340 0.002 0.000 0.237 241 R C 2.111 178.449 176.300 0.063 0.000 1.137 241 R CA 1.812 57.944 56.100 0.053 0.000 0.951 241 R CB -0.805 29.523 30.300 0.047 0.000 0.851 241 R HN 0.471 nan 8.270 nan 0.000 0.434 242 L N 0.542 121.806 121.223 0.067 0.000 2.275 242 L HA -0.090 4.251 4.340 0.002 0.000 0.215 242 L C 1.646 178.566 176.870 0.085 0.000 1.119 242 L CA 0.778 55.665 54.840 0.077 0.000 0.790 242 L CB -0.477 41.628 42.059 0.077 0.000 0.919 242 L HN 0.251 nan 8.230 nan 0.000 0.443 243 N N 0.207 118.956 118.700 0.082 0.000 2.171 243 N HA -0.139 4.602 4.740 0.002 0.000 0.184 243 N C 1.698 177.254 175.510 0.076 0.000 1.021 243 N CA 1.045 54.147 53.050 0.086 0.000 0.854 243 N CB 0.013 38.553 38.487 0.088 0.000 0.994 243 N HN 0.412 nan 8.380 nan 0.000 0.426 244 E N 0.814 121.055 120.200 0.068 0.000 2.017 244 E HA -0.071 4.280 4.350 0.002 0.000 0.193 244 E C 2.074 178.715 176.600 0.069 0.000 0.997 244 E CA 0.848 57.283 56.400 0.058 0.000 0.804 244 E CB -0.114 29.617 29.700 0.051 0.000 0.757 244 E HN 0.282 nan 8.360 nan 0.000 0.448 245 I N 0.892 121.516 120.570 0.090 0.000 2.127 245 I HA -0.220 3.951 4.170 0.002 0.000 0.241 245 I C 2.583 178.816 176.117 0.194 0.000 1.075 245 I CA 1.414 62.795 61.300 0.136 0.000 1.334 245 I CB -0.682 37.392 38.000 0.123 0.000 1.040 245 I HN 0.201 nan 8.210 nan 0.000 0.405 246 G N 0.278 109.163 108.800 0.141 0.000 2.408 246 G HA2 -0.136 3.825 3.960 0.002 0.000 0.217 246 G HA3 -0.136 3.825 3.960 0.002 0.000 0.217 246 G C 1.704 176.671 174.900 0.111 0.000 1.150 246 G CA 0.757 45.940 45.100 0.138 0.000 0.776 246 G HN 0.509 nan 8.290 nan 0.000 0.542 247 G N 0.363 109.209 108.800 0.076 0.000 2.418 247 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 247 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 247 G C 1.760 176.656 174.900 -0.008 0.000 1.158 247 G CA 0.897 46.020 45.100 0.038 0.000 0.771 247 G HN 0.459 nan 8.290 nan 0.000 0.545 248 R N -0.311 120.169 120.500 -0.033 0.000 2.159 248 R HA -0.108 4.233 4.340 0.002 0.000 0.237 248 R C 1.667 177.784 176.300 -0.305 0.000 1.131 248 R CA 1.358 57.358 56.100 -0.166 0.000 0.982 248 R CB -0.218 29.951 30.300 -0.218 0.000 0.868 248 R HN 0.526 nan 8.270 nan 0.000 0.453 249 H N -1.833 117.218 119.070 -0.033 0.000 2.529 249 H HA 0.251 4.808 4.556 0.002 0.000 0.277 249 H C 0.818 176.088 175.328 -0.097 0.000 1.004 249 H CA 0.541 56.551 56.048 -0.063 0.000 1.167 249 H CB 1.117 30.855 29.762 -0.040 0.000 1.445 249 H HN 0.453 nan 8.280 nan 0.000 0.554 250 G N 0.849 109.630 108.800 -0.031 0.000 2.198 250 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 250 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 250 G C 0.095 174.933 174.900 -0.103 0.000 1.025 250 G CA 0.383 45.421 45.100 -0.102 0.000 0.769 250 G HN 0.269 nan 8.290 nan 0.000 0.507 251 V N -0.285 119.612 119.914 -0.029 0.000 2.775 251 V HA 0.600 4.721 4.120 0.002 0.000 0.299 251 V C 1.697 177.782 176.094 -0.014 0.000 1.062 251 V CA 1.452 63.740 62.300 -0.020 0.000 1.063 251 V CB 1.312 33.152 31.823 0.028 0.000 0.994 251 V HN 1.979 nan 8.190 nan 0.000 0.483 252 G N 4.061 112.859 108.800 -0.003 0.000 2.142 252 G HA2 -0.201 3.760 3.960 0.002 0.000 0.225 252 G HA3 -0.201 3.760 3.960 0.002 0.000 0.225 252 G C 0.059 174.979 174.900 0.034 0.000 1.015 252 G CA -0.228 44.895 45.100 0.040 0.000 0.716 252 G HN 0.637 nan 8.290 nan 0.000 0.508 253 R N -0.505 119.962 120.500 -0.054 0.000 2.297 253 R HA 0.624 4.965 4.340 0.002 0.000 0.308 253 R C -0.321 175.998 176.300 0.031 0.000 1.029 253 R CA -0.529 55.530 56.100 -0.068 0.000 0.929 253 R CB 2.045 32.126 30.300 -0.365 0.000 1.046 253 R HN 0.095 nan 8.270 nan 0.000 0.461 254 V N 2.269 122.270 119.914 0.145 0.000 2.789 254 V HA 0.239 4.360 4.120 0.002 0.000 0.311 254 V C -0.840 175.324 176.094 0.117 0.000 1.073 254 V CA -0.715 61.653 62.300 0.113 0.000 0.921 254 V CB 2.286 34.242 31.823 0.221 0.000 1.009 254 V HN 0.705 nan 8.190 nan 0.000 0.426 255 D N 4.546 124.933 120.400 -0.021 0.000 2.473 255 D HA 0.551 5.192 4.640 0.002 0.000 0.253 255 D C -0.908 175.343 176.300 -0.080 0.000 1.233 255 D CA -0.106 53.871 54.000 -0.038 0.000 0.908 255 D CB 1.394 42.153 40.800 -0.067 0.000 1.170 255 D HN 0.603 nan 8.370 nan 0.000 0.558 256 I N -0.440 120.132 120.570 0.004 0.000 3.074 256 I HA 0.639 4.810 4.170 0.002 0.000 0.310 256 I C -1.320 174.829 176.117 0.054 0.000 1.153 256 I CA -1.063 60.249 61.300 0.020 0.000 0.993 256 I CB 2.394 40.453 38.000 0.098 0.000 1.237 256 I HN -0.073 nan 8.210 nan 0.000 0.443 257 V N 3.556 123.504 119.914 0.057 0.000 2.334 257 V HA 0.346 4.467 4.120 0.002 0.000 0.281 257 V C 0.011 176.156 176.094 0.085 0.000 1.016 257 V CA -0.309 62.031 62.300 0.066 0.000 0.832 257 V CB 1.078 32.936 31.823 0.058 0.000 0.999 257 V HN 0.901 nan 8.190 nan 0.000 0.439 258 E N 4.615 124.882 120.200 0.112 0.000 2.232 258 E HA 0.446 4.797 4.350 0.002 0.000 0.264 258 E C -0.979 175.725 176.600 0.174 0.000 0.973 258 E CA -1.037 55.443 56.400 0.133 0.000 0.849 258 E CB 1.607 31.413 29.700 0.177 0.000 1.198 258 E HN 0.473 nan 8.360 nan 0.000 0.407 259 N N 1.928 120.748 118.700 0.200 0.000 2.426 259 N HA 0.187 4.928 4.740 0.002 0.000 0.257 259 N C -0.493 175.295 175.510 0.462 0.000 1.002 259 N CA -0.287 52.923 53.050 0.267 0.000 0.942 259 N CB 1.200 39.822 38.487 0.226 0.000 1.112 259 N HN 0.318 nan 8.380 nan 0.000 0.499 260 R N 0.840 121.594 120.500 0.423 0.000 2.615 260 R HA 0.152 4.493 4.340 0.002 0.000 0.270 260 R C 0.957 177.582 176.300 0.541 0.000 1.081 260 R CA -0.489 55.922 56.100 0.518 0.000 1.154 260 R CB 0.625 31.094 30.300 0.282 0.000 1.063 260 R HN 0.457 nan 8.270 nan 0.000 0.519 261 F N 1.793 121.924 119.950 0.302 0.000 2.293 261 F HA -0.069 4.458 4.527 0.002 0.000 0.297 261 F C 1.671 177.460 175.800 -0.018 0.000 1.089 261 F CA 0.817 58.850 58.000 0.055 0.000 1.377 261 F CB -0.050 38.920 39.000 -0.049 0.000 1.051 261 F HN 0.280 nan 8.300 nan 0.000 0.511 262 V N -0.877 119.059 119.914 0.037 0.000 3.546 262 V HA 0.275 4.396 4.120 0.002 0.000 0.272 262 V C 1.705 177.770 176.094 -0.049 0.000 1.228 262 V CA 0.820 63.065 62.300 -0.092 0.000 1.184 262 V CB -1.242 30.557 31.823 -0.041 0.000 0.886 262 V HN 0.591 nan 8.190 nan 0.000 0.508 263 G N -0.347 108.462 108.800 0.015 0.000 2.176 263 G HA2 -0.236 3.725 3.960 0.002 0.000 0.232 263 G HA3 -0.236 3.725 3.960 0.002 0.000 0.232 263 G C 0.016 174.958 174.900 0.071 0.000 0.986 263 G CA 0.397 45.519 45.100 0.036 0.000 0.643 263 G HN 0.799 nan 8.290 nan 0.000 0.522 264 M N -1.038 118.616 119.600 0.091 0.000 2.792 264 M HA 0.855 5.336 4.480 0.002 0.000 0.290 264 M C -0.544 175.827 176.300 0.119 0.000 1.155 264 M CA -0.768 54.584 55.300 0.087 0.000 0.781 264 M CB 0.646 33.282 32.600 0.059 0.000 1.741 264 M HN -0.009 nan 8.290 nan 0.000 0.473 265 K N 0.764 121.222 120.400 0.097 0.000 2.208 265 K HA 0.729 5.050 4.320 0.002 0.000 0.247 265 K C -0.925 175.730 176.600 0.091 0.000 0.953 265 K CA -0.544 55.807 56.287 0.106 0.000 0.837 265 K CB 1.995 34.546 32.500 0.085 0.000 1.131 265 K HN 0.916 nan 8.250 nan 0.000 0.431 266 S N 0.837 116.597 115.700 0.099 0.000 2.533 266 S HA 0.363 4.834 4.470 0.002 0.000 0.271 266 S C -1.117 173.519 174.600 0.061 0.000 1.143 266 S CA -1.124 57.119 58.200 0.072 0.000 0.891 266 S CB 1.837 65.082 63.200 0.075 0.000 1.105 266 S HN 0.497 nan 8.310 nan 0.000 0.468 267 R N 1.359 121.875 120.500 0.027 0.000 2.216 267 R HA 0.572 4.913 4.340 0.002 0.000 0.332 267 R C -0.026 176.245 176.300 -0.049 0.000 1.056 267 R CA 0.068 56.169 56.100 0.002 0.000 0.901 267 R CB 0.552 30.847 30.300 -0.009 0.000 1.039 267 R HN 0.998 nan 8.270 nan 0.000 0.456 268 G N 2.123 110.887 108.800 -0.060 0.000 2.542 268 G HA2 0.507 4.468 3.960 0.002 0.000 0.311 268 G HA3 0.507 4.468 3.960 0.002 0.000 0.311 268 G C -1.396 173.273 174.900 -0.384 0.000 1.298 268 G CA -0.383 44.558 45.100 -0.264 0.000 0.973 268 G HN 0.368 nan 8.290 nan 0.000 0.487 269 V N 1.942 121.494 119.914 -0.603 0.000 2.448 269 V HA 0.535 4.656 4.120 0.002 0.000 0.295 269 V C -1.208 174.617 176.094 -0.449 0.000 1.025 269 V CA -0.712 61.374 62.300 -0.357 0.000 0.859 269 V CB 0.809 32.448 31.823 -0.306 0.000 0.988 269 V HN 0.669 nan 8.190 nan 0.000 0.431 270 Y N 2.313 122.725 120.300 0.187 0.000 2.462 270 Y HA 0.612 5.163 4.550 0.002 0.000 0.346 270 Y C 0.234 176.314 175.900 0.300 0.000 0.976 270 Y CA -1.097 57.139 58.100 0.225 0.000 1.044 270 Y CB 1.935 40.561 38.460 0.277 0.000 1.230 270 Y HN 0.731 nan 8.280 nan 0.000 0.455 271 E N 0.260 120.730 120.200 0.450 0.000 2.185 271 E HA 0.582 4.933 4.350 0.002 0.000 0.261 271 E C -1.256 175.526 176.600 0.303 0.000 0.879 271 E CA -1.018 55.582 56.400 0.333 0.000 0.756 271 E CB 1.592 31.512 29.700 0.367 0.000 1.152 271 E HN 0.539 nan 8.360 nan 0.000 0.416 272 T N 4.807 119.506 114.554 0.242 0.000 3.585 272 T HA 0.194 4.545 4.350 0.002 0.000 0.252 272 T C -1.879 172.909 174.700 0.146 0.000 1.382 272 T CA -1.128 61.105 62.100 0.222 0.000 1.584 272 T CB 0.738 69.735 68.868 0.215 0.000 0.892 272 T HN 0.387 nan 8.240 nan 0.000 0.671 273 P HA -0.181 nan 4.420 nan 0.000 0.213 273 P C 1.856 179.220 177.300 0.106 0.000 1.176 273 P CA 1.543 64.703 63.100 0.099 0.000 0.919 273 P CB -0.104 31.649 31.700 0.089 0.000 0.791 274 G N -0.314 108.551 108.800 0.108 0.000 2.421 274 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 274 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 274 G C 1.990 176.954 174.900 0.108 0.000 1.171 274 G CA 1.047 46.210 45.100 0.104 0.000 0.775 274 G HN 0.431 nan 8.290 nan 0.000 0.543 275 G N 0.058 108.920 108.800 0.105 0.000 2.432 275 G HA2 -0.132 3.829 3.960 0.002 0.000 0.219 275 G HA3 -0.132 3.829 3.960 0.002 0.000 0.219 275 G C 1.807 176.770 174.900 0.105 0.000 1.135 275 G CA 1.722 46.879 45.100 0.094 0.000 0.767 275 G HN 0.397 nan 8.290 nan 0.000 0.550 276 T N 1.073 115.692 114.554 0.108 0.000 2.857 276 T HA 0.040 4.391 4.350 0.002 0.000 0.266 276 T C 2.374 177.188 174.700 0.190 0.000 1.048 276 T CA 0.630 62.801 62.100 0.117 0.000 1.139 276 T CB -0.066 68.875 68.868 0.121 0.000 0.874 276 T HN 0.258 nan 8.240 nan 0.000 0.455 277 I N 0.775 121.447 120.570 0.171 0.000 2.202 277 I HA -0.111 4.060 4.170 0.002 0.000 0.242 277 I C 2.240 178.467 176.117 0.184 0.000 1.091 277 I CA 1.158 62.568 61.300 0.183 0.000 1.368 277 I CB -0.383 37.697 38.000 0.132 0.000 1.058 277 I HN 0.188 nan 8.210 nan 0.000 0.410 278 L N -0.445 120.875 121.223 0.161 0.000 2.079 278 L HA -0.276 4.065 4.340 0.002 0.000 0.210 278 L C 2.694 179.644 176.870 0.133 0.000 1.081 278 L CA 1.521 56.474 54.840 0.189 0.000 0.752 278 L CB -0.760 41.382 42.059 0.139 0.000 0.896 278 L HN 0.268 nan 8.230 nan 0.000 0.433 279 Y N 0.291 120.561 120.300 -0.051 0.000 2.097 279 Y HA -0.318 4.233 4.550 0.002 0.000 0.282 279 Y C 2.871 178.623 175.900 -0.247 0.000 1.152 279 Y CA 1.909 59.890 58.100 -0.199 0.000 1.136 279 Y CB -0.266 37.987 38.460 -0.344 0.000 0.975 279 Y HN 0.201 nan 8.280 nan 0.000 0.498 280 H N -0.690 118.404 119.070 0.040 0.000 2.428 280 H HA 0.025 4.582 4.556 0.002 0.000 0.296 280 H C 2.336 177.589 175.328 -0.125 0.000 1.062 280 H CA 1.039 57.055 56.048 -0.053 0.000 1.350 280 H CB -0.680 29.115 29.762 0.056 0.000 1.403 280 H HN 0.513 nan 8.280 nan 0.000 0.533 281 A N 1.456 124.306 122.820 0.050 0.000 1.877 281 A HA -0.205 4.115 4.320 0.002 0.000 0.216 281 A C 2.521 179.893 177.584 -0.354 0.000 1.186 281 A CA 1.652 53.699 52.037 0.016 0.000 0.620 281 A CB -0.536 18.633 19.000 0.281 0.000 0.822 281 A HN 0.315 nan 8.150 nan 0.000 0.443 282 R N -0.410 119.773 120.500 -0.529 0.000 2.080 282 R HA -0.143 4.198 4.340 0.002 0.000 0.236 282 R C 2.396 178.324 176.300 -0.619 0.000 1.137 282 R CA 1.765 57.309 56.100 -0.926 0.000 0.943 282 R CB -0.276 29.683 30.300 -0.567 0.000 0.846 282 R HN 0.510 nan 8.270 nan 0.000 0.431 283 R N -0.200 120.011 120.500 -0.481 0.000 2.120 283 R HA -0.079 4.262 4.340 0.002 0.000 0.234 283 R C 2.269 178.419 176.300 -0.250 0.000 1.123 283 R CA 1.118 57.005 56.100 -0.354 0.000 0.975 283 R CB -0.285 29.813 30.300 -0.337 0.000 0.866 283 R HN 0.303 nan 8.270 nan 0.000 0.446 284 A N 0.770 123.455 122.820 -0.225 0.000 1.898 284 A HA -0.091 4.230 4.320 0.002 0.000 0.216 284 A C 2.335 179.806 177.584 -0.188 0.000 1.181 284 A CA 1.232 53.174 52.037 -0.158 0.000 0.620 284 A CB -0.369 18.572 19.000 -0.099 0.000 0.819 284 A HN 0.104 nan 8.150 nan 0.000 0.442 285 V N 0.240 119.986 119.914 -0.280 0.000 2.453 285 V HA -0.207 3.913 4.120 0.002 0.000 0.247 285 V C 2.263 178.218 176.094 -0.231 0.000 1.048 285 V CA 2.001 64.147 62.300 -0.257 0.000 1.049 285 V CB -0.818 30.781 31.823 -0.373 0.000 0.672 285 V HN 0.627 nan 8.190 nan 0.000 0.457 286 E N 0.893 120.929 120.200 -0.273 0.000 2.204 286 E HA -0.168 4.183 4.350 0.002 0.000 0.194 286 E C 2.291 178.805 176.600 -0.143 0.000 0.989 286 E CA 1.403 57.679 56.400 -0.208 0.000 0.824 286 E CB -0.224 29.343 29.700 -0.222 0.000 0.756 286 E HN 0.753 nan 8.360 nan 0.000 0.477 287 S N 0.575 116.193 115.700 -0.138 0.000 2.442 287 S HA -0.084 4.387 4.470 0.002 0.000 0.236 287 S C 1.865 176.415 174.600 -0.084 0.000 1.007 287 S CA 0.727 58.867 58.200 -0.100 0.000 0.965 287 S CB -0.145 62.992 63.200 -0.105 0.000 0.773 287 S HN 0.201 nan 8.310 nan 0.000 0.504 288 L N 0.949 122.120 121.223 -0.088 0.000 2.537 288 L HA 0.148 4.489 4.340 0.002 0.000 0.224 288 L C 2.620 179.468 176.870 -0.036 0.000 1.065 288 L CA 1.056 55.868 54.840 -0.047 0.000 0.860 288 L CB -0.380 41.650 42.059 -0.049 0.000 1.086 288 L HN 0.513 nan 8.230 nan 0.000 0.482 289 T N -2.662 111.850 114.554 -0.070 0.000 3.037 289 T HA 0.250 4.601 4.350 0.002 0.000 0.252 289 T C 0.754 175.405 174.700 -0.082 0.000 1.073 289 T CA -0.033 62.023 62.100 -0.075 0.000 1.091 289 T CB 0.075 68.885 68.868 -0.098 0.000 0.935 289 T HN -0.045 nan 8.240 nan 0.000 0.488 290 L N 2.341 123.512 121.223 -0.086 0.000 2.343 290 L HA 0.456 4.797 4.340 0.002 0.000 0.275 290 L C 0.238 177.066 176.870 -0.070 0.000 1.056 290 L CA -1.063 53.726 54.840 -0.084 0.000 0.804 290 L CB 1.219 43.224 42.059 -0.089 0.000 1.203 290 L HN 0.275 nan 8.230 nan 0.000 0.440 291 D N 2.235 122.593 120.400 -0.070 0.000 2.362 291 D HA -0.003 4.638 4.640 0.002 0.000 0.242 291 D C 0.952 177.184 176.300 -0.114 0.000 1.132 291 D CA -0.211 53.743 54.000 -0.076 0.000 0.907 291 D CB 1.336 42.098 40.800 -0.063 0.000 1.195 291 D HN 0.513 nan 8.370 nan 0.000 0.429 292 R N 1.715 122.121 120.500 -0.156 0.000 2.080 292 R HA -0.170 4.171 4.340 0.002 0.000 0.236 292 R C 1.620 177.624 176.300 -0.493 0.000 1.137 292 R CA 1.467 57.379 56.100 -0.314 0.000 0.943 292 R CB 0.016 30.153 30.300 -0.272 0.000 0.846 292 R HN 0.518 nan 8.270 nan 0.000 0.431 293 E N 0.135 120.166 120.200 -0.282 0.000 2.106 293 E HA -0.126 4.225 4.350 0.002 0.000 0.192 293 E C 2.141 178.702 176.600 -0.066 0.000 0.984 293 E CA 1.001 57.292 56.400 -0.181 0.000 0.806 293 E CB -0.265 29.391 29.700 -0.074 0.000 0.750 293 E HN 0.231 nan 8.360 nan 0.000 0.458 294 V N 1.732 121.620 119.914 -0.042 0.000 2.261 294 V HA -0.251 3.870 4.120 0.002 0.000 0.246 294 V C 2.508 178.644 176.094 0.069 0.000 1.047 294 V CA 1.654 63.977 62.300 0.037 0.000 1.015 294 V CB -0.592 31.232 31.823 0.002 0.000 0.642 294 V HN 0.176 nan 8.190 nan 0.000 0.446 295 L N 0.024 121.253 121.223 0.010 0.000 2.012 295 L HA -0.237 4.104 4.340 0.002 0.000 0.210 295 L C 2.389 179.376 176.870 0.195 0.000 1.073 295 L CA 2.192 57.076 54.840 0.073 0.000 0.748 295 L CB -0.984 41.103 42.059 0.048 0.000 0.891 295 L HN 0.474 nan 8.230 nan 0.000 0.431 296 H N -1.798 117.297 119.070 0.042 0.000 2.353 296 H HA -0.200 4.357 4.556 0.002 0.000 0.300 296 H C 2.150 177.510 175.328 0.054 0.000 1.090 296 H CA 1.087 57.158 56.048 0.039 0.000 1.327 296 H CB 0.168 29.946 29.762 0.027 0.000 1.383 296 H HN 0.434 nan 8.280 nan 0.000 0.508 297 Q N 1.147 121.065 119.800 0.196 0.000 2.046 297 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 297 Q C 2.398 178.498 176.000 0.167 0.000 0.975 297 Q CA 1.080 56.960 55.803 0.128 0.000 0.836 297 Q CB -0.067 28.735 28.738 0.106 0.000 0.896 297 Q HN 0.104 nan 8.270 nan 0.000 0.428 298 R N 0.485 121.162 120.500 0.295 0.000 2.083 298 R HA -0.151 4.190 4.340 0.002 0.000 0.237 298 R C 1.174 177.660 176.300 0.310 0.000 1.137 298 R CA 2.017 58.373 56.100 0.426 0.000 0.951 298 R CB -0.737 29.764 30.300 0.336 0.000 0.851 298 R HN 0.391 nan 8.270 nan 0.000 0.434 299 D N 0.020 120.532 120.400 0.187 0.000 2.219 299 D HA -0.112 4.529 4.640 0.002 0.000 0.205 299 D C 1.837 178.197 176.300 0.099 0.000 0.970 299 D CA 0.944 55.015 54.000 0.118 0.000 0.851 299 D CB -0.074 40.770 40.800 0.073 0.000 0.943 299 D HN 0.315 nan 8.370 nan 0.000 0.488 300 M N -0.468 119.190 119.600 0.096 0.000 2.492 300 M HA 0.038 4.519 4.480 0.002 0.000 0.262 300 M C 1.681 178.026 176.300 0.075 0.000 1.090 300 M CA 0.556 55.891 55.300 0.058 0.000 1.110 300 M CB 0.326 32.944 32.600 0.031 0.000 1.407 300 M HN -0.011 nan 8.290 nan 0.000 0.470 301 L N -1.617 119.688 121.223 0.136 0.000 2.463 301 L HA 0.042 4.383 4.340 0.002 0.000 0.219 301 L C 2.366 179.452 176.870 0.359 0.000 1.088 301 L CA 0.105 55.055 54.840 0.184 0.000 0.849 301 L CB -0.235 41.867 42.059 0.073 0.000 1.012 301 L HN 0.145 nan 8.230 nan 0.000 0.468 302 S N 0.896 116.788 115.700 0.320 0.000 2.365 302 S HA -0.132 4.339 4.470 0.002 0.000 0.225 302 S C -0.549 174.142 174.600 0.151 0.000 1.039 302 S CA 1.725 60.017 58.200 0.154 0.000 1.033 302 S CB -1.034 62.173 63.200 0.012 0.000 0.887 302 S HN 0.291 nan 8.310 nan 0.000 0.447 303 P HA -0.095 nan 4.420 nan 0.000 0.216 303 P C 1.348 178.710 177.300 0.104 0.000 1.150 303 P CA 1.135 64.277 63.100 0.070 0.000 0.837 303 P CB 0.043 31.754 31.700 0.018 0.000 0.786 304 K N -0.663 119.816 120.400 0.132 0.000 2.026 304 K HA -0.198 4.123 4.320 0.002 0.000 0.208 304 K C 2.179 178.879 176.600 0.167 0.000 1.048 304 K CA 1.529 57.888 56.287 0.120 0.000 0.929 304 K CB -1.534 31.034 32.500 0.113 0.000 0.713 304 K HN 0.075 nan 8.250 nan 0.000 0.439 305 Y N 0.213 120.593 120.300 0.133 0.000 2.224 305 Y HA -0.176 4.375 4.550 0.002 0.000 0.289 305 Y C 1.881 177.828 175.900 0.078 0.000 1.146 305 Y CA 1.815 60.005 58.100 0.151 0.000 1.182 305 Y CB -0.404 38.205 38.460 0.248 0.000 0.983 305 Y HN 0.155 nan 8.280 nan 0.000 0.524 306 A N 0.800 123.776 122.820 0.260 0.000 1.902 306 A HA -0.251 4.070 4.320 0.002 0.000 0.217 306 A C 2.157 179.772 177.584 0.052 0.000 1.181 306 A CA 1.907 54.043 52.037 0.164 0.000 0.623 306 A CB -0.917 18.186 19.000 0.173 0.000 0.818 306 A HN 0.749 nan 8.150 nan 0.000 0.443 307 E N 0.061 120.261 120.200 0.001 0.000 2.152 307 E HA -0.120 4.230 4.350 0.002 0.000 0.192 307 E C 1.878 178.168 176.600 -0.517 0.000 0.983 307 E CA 0.993 57.207 56.400 -0.311 0.000 0.818 307 E CB -0.466 29.052 29.700 -0.304 0.000 0.758 307 E HN 0.576 nan 8.360 nan 0.000 0.467 308 L N 1.050 122.145 121.223 -0.213 0.000 2.017 308 L HA -0.166 4.175 4.340 0.002 0.000 0.208 308 L C 2.643 179.503 176.870 -0.017 0.000 1.073 308 L CA 1.002 55.802 54.840 -0.066 0.000 0.745 308 L CB -0.376 41.629 42.059 -0.091 0.000 0.894 308 L HN 0.103 nan 8.230 nan 0.000 0.432 309 V N -1.169 118.681 119.914 -0.106 0.000 2.358 309 V HA -0.324 3.797 4.120 0.002 0.000 0.246 309 V C 2.200 178.241 176.094 -0.087 0.000 1.047 309 V CA 1.746 64.024 62.300 -0.037 0.000 1.035 309 V CB -0.665 31.129 31.823 -0.048 0.000 0.658 309 V HN 0.379 nan 8.190 nan 0.000 0.452 310 Y N -0.048 120.055 120.300 -0.327 0.000 2.181 310 Y HA -0.247 4.304 4.550 0.002 0.000 0.288 310 Y C 2.390 178.163 175.900 -0.211 0.000 1.146 310 Y CA 1.695 59.543 58.100 -0.420 0.000 1.164 310 Y CB -0.293 37.576 38.460 -0.985 0.000 0.982 310 Y HN 0.298 nan 8.280 nan 0.000 0.515 311 Y N -0.461 119.671 120.300 -0.279 0.000 2.439 311 Y HA 0.168 4.719 4.550 0.002 0.000 0.292 311 Y C 2.236 177.910 175.900 -0.378 0.000 1.130 311 Y CA 0.546 58.314 58.100 -0.553 0.000 1.254 311 Y CB -0.690 37.214 38.460 -0.927 0.000 1.000 311 Y HN 0.255 nan 8.280 nan 0.000 0.554 312 G N -1.612 107.124 108.800 -0.106 0.000 2.159 312 G HA2 -0.232 3.729 3.960 0.002 0.000 0.170 312 G HA3 -0.232 3.729 3.960 0.002 0.000 0.170 312 G C -0.054 174.738 174.900 -0.181 0.000 1.007 312 G CA -0.499 44.500 45.100 -0.169 0.000 0.672 312 G HN 0.201 nan 8.290 nan 0.000 0.507 313 F N 1.174 121.168 119.950 0.073 0.000 2.669 313 F HA 0.372 4.900 4.527 0.002 0.000 0.353 313 F C 1.578 177.419 175.800 0.068 0.000 1.192 313 F CA -0.621 57.430 58.000 0.086 0.000 1.317 313 F CB -0.067 38.961 39.000 0.048 0.000 1.652 313 F HN 0.386 nan 8.300 nan 0.000 0.608 314 W N 0.170 121.472 121.300 0.004 0.000 2.519 314 W HA -0.091 4.570 4.660 0.001 0.000 0.313 314 W C 0.139 176.581 176.519 -0.128 0.000 1.156 314 W CA 0.942 58.212 57.345 -0.125 0.000 1.394 314 W CB -0.332 29.008 29.460 -0.199 0.000 1.154 314 W HN 0.099 nan 8.180 nan 0.000 0.498 315 Y N 1.445 121.825 120.300 0.135 0.000 2.667 315 Y HA 0.422 4.973 4.550 0.002 0.000 0.340 315 Y C 0.399 176.334 175.900 0.058 0.000 1.303 315 Y CA -0.256 57.859 58.100 0.025 0.000 1.769 315 Y CB -0.628 37.918 38.460 0.143 0.000 1.804 315 Y HN -0.098 nan 8.280 nan 0.000 0.451 316 A N 2.236 125.118 122.820 0.104 0.000 2.475 316 A HA 0.518 4.839 4.320 0.002 0.000 0.301 316 A C -1.994 175.618 177.584 0.046 0.000 1.059 316 A CA -1.738 50.387 52.037 0.147 0.000 0.710 316 A CB 1.621 20.786 19.000 0.276 0.000 1.288 316 A HN 0.207 nan 8.150 nan 0.000 0.408 317 P HA -0.210 nan 4.420 nan 0.000 0.215 317 P C 0.638 177.933 177.300 -0.009 0.000 1.153 317 P CA 1.782 64.892 63.100 0.016 0.000 0.853 317 P CB 0.244 31.959 31.700 0.025 0.000 0.788 318 E N 0.149 120.342 120.200 -0.012 0.000 2.058 318 E HA -0.175 4.176 4.350 0.002 0.000 0.194 318 E C 2.405 178.995 176.600 -0.018 0.000 0.997 318 E CA 1.004 57.387 56.400 -0.027 0.000 0.801 318 E CB -0.930 28.738 29.700 -0.054 0.000 0.746 318 E HN 0.147 nan 8.360 nan 0.000 0.450 319 R N 1.059 121.530 120.500 -0.048 0.000 2.081 319 R HA -0.159 4.182 4.340 0.002 0.000 0.235 319 R C 1.841 178.100 176.300 -0.068 0.000 1.131 319 R CA 1.686 57.728 56.100 -0.097 0.000 0.960 319 R CB -0.105 30.026 30.300 -0.281 0.000 0.856 319 R HN 0.320 nan 8.270 nan 0.000 0.436 320 E N -0.277 119.852 120.200 -0.119 0.000 2.204 320 E HA -0.116 4.235 4.350 0.002 0.000 0.194 320 E C 1.876 178.463 176.600 -0.022 0.000 0.989 320 E CA 0.937 57.280 56.400 -0.095 0.000 0.824 320 E CB -0.026 29.617 29.700 -0.095 0.000 0.756 320 E HN 0.405 nan 8.360 nan 0.000 0.477 321 A N 1.281 124.093 122.820 -0.014 0.000 1.872 321 A HA -0.094 4.227 4.320 0.002 0.000 0.214 321 A C 2.179 179.756 177.584 -0.013 0.000 1.187 321 A CA 0.775 52.803 52.037 -0.015 0.000 0.614 321 A CB -0.505 18.479 19.000 -0.027 0.000 0.826 321 A HN 0.114 nan 8.150 nan 0.000 0.442 322 L N -1.014 120.217 121.223 0.014 0.000 2.046 322 L HA -0.224 4.117 4.340 0.002 0.000 0.208 322 L C 2.836 179.711 176.870 0.008 0.000 1.077 322 L CA 1.703 56.522 54.840 -0.034 0.000 0.747 322 L CB -0.455 41.710 42.059 0.176 0.000 0.896 322 L HN 0.462 nan 8.230 nan 0.000 0.432 323 Q N 0.178 120.100 119.800 0.204 0.000 2.234 323 Q HA -0.189 4.152 4.340 0.002 0.000 0.206 323 Q C 2.117 178.183 176.000 0.110 0.000 0.980 323 Q CA 1.810 57.757 55.803 0.239 0.000 0.869 323 Q CB -0.142 28.683 28.738 0.145 0.000 0.912 323 Q HN 0.470 nan 8.270 nan 0.000 0.436 324 A N -0.884 121.964 122.820 0.047 0.000 1.930 324 A HA -0.171 4.150 4.320 0.002 0.000 0.217 324 A C 1.896 179.495 177.584 0.024 0.000 1.175 324 A CA 1.361 53.416 52.037 0.030 0.000 0.627 324 A CB -0.880 18.126 19.000 0.011 0.000 0.815 324 A HN 0.616 nan 8.150 nan 0.000 0.443 325 Y N -0.523 119.679 120.300 -0.162 0.000 2.153 325 Y HA -0.143 4.408 4.550 0.002 0.000 0.289 325 Y C 1.948 177.762 175.900 -0.142 0.000 1.127 325 Y CA 1.634 59.595 58.100 -0.231 0.000 1.131 325 Y CB -0.558 37.633 38.460 -0.450 0.000 0.995 325 Y HN 0.294 nan 8.280 nan 0.000 0.505 326 F N 0.515 120.424 119.950 -0.068 0.000 2.134 326 F HA -0.251 4.277 4.527 0.001 0.000 0.299 326 F C 2.159 177.848 175.800 -0.184 0.000 1.097 326 F CA 1.224 59.113 58.000 -0.186 0.000 1.264 326 F CB -0.314 38.581 39.000 -0.175 0.000 1.001 326 F HN 0.065 nan 8.300 nan 0.000 0.479 327 D N -1.150 119.294 120.400 0.074 0.000 2.178 327 D HA -0.193 4.448 4.640 0.002 0.000 0.202 327 D C 1.825 178.097 176.300 -0.046 0.000 0.974 327 D CA 1.342 55.350 54.000 0.013 0.000 0.841 327 D CB -0.586 40.234 40.800 0.034 0.000 0.953 327 D HN 0.366 nan 8.370 nan 0.000 0.478 328 H N 0.457 119.439 119.070 -0.146 0.000 2.293 328 H HA -0.074 4.483 4.556 0.002 0.000 0.300 328 H C 1.947 177.150 175.328 -0.209 0.000 1.082 328 H CA 1.722 57.667 56.048 -0.172 0.000 1.308 328 H CB -0.217 29.427 29.762 -0.197 0.000 1.375 328 H HN -0.104 nan 8.280 nan 0.000 0.495 329 V N 0.896 120.656 119.914 -0.256 0.000 2.261 329 V HA -0.267 3.854 4.120 0.002 0.000 0.246 329 V C 2.769 178.725 176.094 -0.229 0.000 1.047 329 V CA 1.808 63.944 62.300 -0.273 0.000 1.015 329 V CB -1.353 30.297 31.823 -0.288 0.000 0.642 329 V HN 0.717 nan 8.190 nan 0.000 0.446 330 A N -0.230 122.486 122.820 -0.173 0.000 2.032 330 A HA -0.292 4.029 4.320 0.002 0.000 0.221 330 A C 2.369 179.843 177.584 -0.182 0.000 1.165 330 A CA 2.047 53.992 52.037 -0.153 0.000 0.645 330 A CB -0.720 18.216 19.000 -0.106 0.000 0.807 330 A HN 0.506 nan 8.150 nan 0.000 0.453 331 R N -0.156 120.213 120.500 -0.219 0.000 2.159 331 R HA -0.106 4.235 4.340 0.002 0.000 0.237 331 R C 1.649 177.794 176.300 -0.259 0.000 1.131 331 R CA 1.632 57.584 56.100 -0.246 0.000 0.982 331 R CB -0.203 29.935 30.300 -0.269 0.000 0.868 331 R HN 0.483 nan 8.270 nan 0.000 0.453 332 S N -0.264 115.293 115.700 -0.239 0.000 2.527 332 S HA 0.055 4.526 4.470 0.002 0.000 0.222 332 S C 0.325 174.822 174.600 -0.172 0.000 0.985 332 S CA 0.096 58.177 58.200 -0.199 0.000 0.921 332 S CB 0.624 63.717 63.200 -0.179 0.000 0.772 332 S HN 0.031 nan 8.310 nan 0.000 0.529 333 V N 3.690 123.497 119.914 -0.178 0.000 2.302 333 V HA 0.186 4.307 4.120 0.002 0.000 0.244 333 V C -0.031 176.000 176.094 -0.104 0.000 1.160 333 V CA 0.255 62.459 62.300 -0.160 0.000 1.127 333 V CB -0.617 31.091 31.823 -0.191 0.000 1.253 333 V HN 0.196 nan 8.190 nan 0.000 0.496 334 T N 3.087 117.593 114.554 -0.081 0.000 2.881 334 T HA 0.797 5.147 4.350 0.002 0.000 0.291 334 T C 0.340 175.061 174.700 0.034 0.000 0.990 334 T CA -0.010 62.088 62.100 -0.002 0.000 0.976 334 T CB 1.770 70.614 68.868 -0.040 0.000 0.970 334 T HN 0.924 nan 8.240 nan 0.000 0.438 335 G N 1.256 110.115 108.800 0.099 0.000 2.333 335 G HA2 0.446 4.407 3.960 0.002 0.000 0.288 335 G HA3 0.446 4.407 3.960 0.002 0.000 0.288 335 G C -2.133 172.841 174.900 0.125 0.000 1.286 335 G CA -0.573 44.574 45.100 0.077 0.000 0.865 335 G HN 0.712 nan 8.290 nan 0.000 0.506 336 V N 0.201 120.167 119.914 0.086 0.000 2.656 336 V HA 0.823 4.944 4.120 0.002 0.000 0.307 336 V C 0.403 176.542 176.094 0.075 0.000 1.051 336 V CA -0.116 62.249 62.300 0.109 0.000 0.893 336 V CB 1.403 33.273 31.823 0.079 0.000 0.999 336 V HN 1.775 nan 8.190 nan 0.000 0.426 337 A N 4.308 127.195 122.820 0.111 0.000 2.330 337 A HA 0.850 5.171 4.320 0.002 0.000 0.327 337 A C -0.321 177.316 177.584 0.088 0.000 1.155 337 A CA -0.724 51.355 52.037 0.070 0.000 0.803 337 A CB 1.106 20.148 19.000 0.069 0.000 1.208 337 A HN 0.782 nan 8.150 nan 0.000 0.477 338 R N 2.417 122.961 120.500 0.074 0.000 2.360 338 R HA 0.596 4.937 4.340 0.002 0.000 0.318 338 R C -1.830 174.540 176.300 0.117 0.000 0.950 338 R CA -0.426 55.735 56.100 0.103 0.000 0.837 338 R CB 0.598 30.955 30.300 0.094 0.000 1.165 338 R HN 0.658 nan 8.270 nan 0.000 0.458 339 L N 2.817 124.112 121.223 0.121 0.000 2.333 339 L HA 0.550 4.891 4.340 0.002 0.000 0.269 339 L C -0.368 176.519 176.870 0.028 0.000 1.010 339 L CA -0.675 54.216 54.840 0.085 0.000 0.818 339 L CB 1.699 43.798 42.059 0.067 0.000 1.306 339 L HN 0.400 nan 8.230 nan 0.000 0.430 340 K N 2.075 122.450 120.400 -0.043 0.000 2.339 340 K HA 0.643 4.964 4.320 0.002 0.000 0.264 340 K C -1.524 175.012 176.600 -0.106 0.000 0.986 340 K CA -0.435 55.685 56.287 -0.278 0.000 0.866 340 K CB 0.830 33.113 32.500 -0.362 0.000 1.103 340 K HN 0.540 nan 8.250 nan 0.000 0.441 341 L N 4.937 126.021 121.223 -0.232 0.000 2.275 341 L HA 0.453 4.794 4.340 0.002 0.000 0.288 341 L C -0.940 175.830 176.870 -0.168 0.000 1.046 341 L CA -1.027 53.673 54.840 -0.234 0.000 0.805 341 L CB 0.707 42.485 42.059 -0.468 0.000 1.193 341 L HN 0.608 nan 8.230 nan 0.000 0.426 342 Y N 3.021 123.269 120.300 -0.088 0.000 2.323 342 Y HA 0.197 4.748 4.550 0.002 0.000 0.322 342 Y C -0.466 175.486 175.900 0.086 0.000 1.133 342 Y CA -1.488 56.629 58.100 0.027 0.000 1.093 342 Y CB 1.182 39.676 38.460 0.057 0.000 1.203 342 Y HN 0.539 nan 8.280 nan 0.000 0.427 343 K N 5.055 125.197 120.400 -0.429 0.000 4.444 343 K HA -0.226 4.095 4.320 0.002 0.000 0.281 343 K C 1.035 177.535 176.600 -0.167 0.000 0.817 343 K CA 1.418 57.482 56.287 -0.371 0.000 0.793 343 K CB -1.327 30.788 32.500 -0.642 0.000 1.784 343 K HN 1.344 nan 8.250 nan 0.000 0.424 344 G N -0.247 108.492 108.800 -0.101 0.000 2.284 344 G HA2 -0.315 3.646 3.960 0.002 0.000 0.247 344 G HA3 -0.315 3.646 3.960 0.002 0.000 0.247 344 G C 0.089 174.930 174.900 -0.098 0.000 1.012 344 G CA 0.254 45.294 45.100 -0.100 0.000 0.618 344 G HN 0.493 nan 8.290 nan 0.000 0.521 345 N N -0.263 118.376 118.700 -0.101 0.000 2.466 345 N HA 0.637 5.378 4.740 0.002 0.000 0.294 345 N C -0.512 174.828 175.510 -0.283 0.000 1.129 345 N CA -0.172 52.725 53.050 -0.256 0.000 0.931 345 N CB 1.927 40.150 38.487 -0.440 0.000 1.193 345 N HN 0.141 nan 8.380 nan 0.000 0.500 346 V N 3.076 122.732 119.914 -0.429 0.000 2.376 346 V HA 0.365 4.486 4.120 0.002 0.000 0.287 346 V C -1.204 174.610 176.094 -0.468 0.000 1.015 346 V CA -0.606 61.517 62.300 -0.295 0.000 0.834 346 V CB 0.317 32.062 31.823 -0.129 0.000 1.001 346 V HN 0.492 nan 8.190 nan 0.000 0.428 347 Y N 2.954 123.184 120.300 -0.118 0.000 2.335 347 Y HA 0.542 5.093 4.550 0.002 0.000 0.338 347 Y C 0.221 176.072 175.900 -0.082 0.000 0.977 347 Y CA -0.963 57.068 58.100 -0.114 0.000 1.114 347 Y CB 1.936 40.340 38.460 -0.094 0.000 1.182 347 Y HN 0.358 nan 8.280 nan 0.000 0.463 348 V N 4.846 124.800 119.914 0.067 0.000 2.455 348 V HA 0.063 4.184 4.120 0.002 0.000 0.273 348 V C 0.668 176.804 176.094 0.070 0.000 1.045 348 V CA -0.024 62.308 62.300 0.053 0.000 0.976 348 V CB 0.844 32.678 31.823 0.019 0.000 0.993 348 V HN 0.827 nan 8.190 nan 0.000 0.475 349 V N 1.841 121.803 119.914 0.080 0.000 3.556 349 V HA 0.773 4.894 4.120 0.002 0.000 0.287 349 V C 0.592 176.716 176.094 0.050 0.000 1.422 349 V CA 0.601 62.949 62.300 0.080 0.000 1.038 349 V CB 0.195 32.112 31.823 0.157 0.000 0.850 349 V HN 0.948 nan 8.190 nan 0.000 0.437 350 G N 0.936 109.758 108.800 0.036 0.000 2.519 350 G HA2 0.658 4.619 3.960 0.002 0.000 0.292 350 G HA3 0.658 4.619 3.960 0.002 0.000 0.292 350 G C -1.673 173.224 174.900 -0.005 0.000 1.507 350 G CA -0.601 44.502 45.100 0.006 0.000 0.806 350 G HN 0.583 nan 8.290 nan 0.000 0.523 351 R N -0.023 120.458 120.500 -0.031 0.000 2.663 351 R HA 0.735 5.076 4.340 0.002 0.000 0.267 351 R C -1.333 174.946 176.300 -0.036 0.000 1.038 351 R CA -1.000 55.079 56.100 -0.035 0.000 0.886 351 R CB 1.308 31.567 30.300 -0.069 0.000 1.249 351 R HN 1.027 nan 8.270 nan 0.000 0.463 352 K N 0.405 120.795 120.400 -0.016 0.000 2.556 352 K HA 0.890 5.211 4.320 0.002 0.000 0.274 352 K C -1.648 174.956 176.600 0.006 0.000 0.966 352 K CA -0.932 55.354 56.287 -0.001 0.000 0.865 352 K CB 2.601 35.108 32.500 0.013 0.000 1.444 352 K HN 0.835 nan 8.250 nan 0.000 0.433 353 A N 1.328 124.157 122.820 0.014 0.000 2.566 353 A HA 0.518 4.839 4.320 0.002 0.000 0.297 353 A C -2.599 174.999 177.584 0.023 0.000 1.059 353 A CA -1.142 50.904 52.037 0.016 0.000 0.691 353 A CB 1.499 20.497 19.000 -0.005 0.000 1.282 353 A HN 0.583 nan 8.150 nan 0.000 0.401 354 P HA -0.029 nan 4.420 nan 0.000 0.218 354 P C 0.404 177.714 177.300 0.017 0.000 1.149 354 P CA 1.327 64.444 63.100 0.027 0.000 0.817 354 P CB 0.225 31.948 31.700 0.039 0.000 0.785 355 K N -0.578 119.827 120.400 0.008 0.000 2.861 355 K HA 0.225 4.546 4.320 0.002 0.000 0.210 355 K C 0.141 176.740 176.600 -0.001 0.000 1.112 355 K CA -0.181 56.105 56.287 -0.002 0.000 1.076 355 K CB 0.470 32.960 32.500 -0.016 0.000 0.853 355 K HN -0.062 nan 8.250 nan 0.000 0.463 356 S N 0.995 116.704 115.700 0.015 0.000 2.552 356 S HA 0.049 4.520 4.470 0.002 0.000 0.289 356 S C 0.955 175.580 174.600 0.042 0.000 1.304 356 S CA -0.281 57.939 58.200 0.032 0.000 1.063 356 S CB 0.325 63.565 63.200 0.066 0.000 0.848 356 S HN 0.390 nan 8.310 nan 0.000 0.499 357 L N 4.586 125.836 121.223 0.045 0.000 2.629 357 L HA 0.215 4.556 4.340 0.002 0.000 0.230 357 L C -0.051 176.868 176.870 0.081 0.000 1.151 357 L CA -0.036 54.826 54.840 0.036 0.000 0.924 357 L CB -0.259 41.807 42.059 0.011 0.000 1.137 357 L HN 0.723 nan 8.230 nan 0.000 0.457 358 Y N 1.671 121.955 120.300 -0.026 0.000 2.700 358 Y HA 0.294 4.845 4.550 0.002 0.000 0.333 358 Y C 0.822 176.714 175.900 -0.013 0.000 1.036 358 Y CA -0.705 57.383 58.100 -0.019 0.000 1.287 358 Y CB 0.044 38.492 38.460 -0.019 0.000 1.132 358 Y HN 0.013 nan 8.280 nan 0.000 0.510 371 Y N -0.398 119.875 120.300 -0.046 0.000 2.786 371 Y HA 0.543 5.094 4.550 0.002 0.000 0.365 371 Y C -1.890 173.989 175.900 -0.036 0.000 1.171 371 Y CA -1.212 56.863 58.100 -0.043 0.000 1.214 371 Y CB 0.258 38.681 38.460 -0.061 0.000 1.411 371 Y HN 0.126 nan 8.280 nan 0.000 0.485 372 D N 0.291 120.631 120.400 -0.100 0.000 2.414 372 D HA 0.247 4.888 4.640 0.002 0.000 0.241 372 D C 0.534 176.805 176.300 -0.050 0.000 1.008 372 D CA -0.749 53.148 54.000 -0.171 0.000 1.001 372 D CB 1.020 41.773 40.800 -0.078 0.000 1.277 372 D HN 0.565 nan 8.370 nan 0.000 0.538 373 Q N 0.286 120.050 119.800 -0.058 0.000 2.173 373 Q HA -0.254 4.087 4.340 0.002 0.000 0.208 373 Q C 1.659 177.696 176.000 0.062 0.000 0.989 373 Q CA 1.679 57.493 55.803 0.017 0.000 0.872 373 Q CB -0.545 28.193 28.738 -0.001 0.000 0.909 373 Q HN 0.724 nan 8.270 nan 0.000 0.420 374 K N 0.804 121.229 120.400 0.043 0.000 2.063 374 K HA -0.186 4.135 4.320 0.002 0.000 0.208 374 K C 1.460 178.111 176.600 0.085 0.000 1.048 374 K CA 1.625 57.944 56.287 0.053 0.000 0.928 374 K CB 0.054 32.575 32.500 0.034 0.000 0.713 374 K HN 0.040 nan 8.250 nan 0.000 0.442 375 D N 0.382 120.850 120.400 0.113 0.000 2.104 375 D HA -0.157 4.484 4.640 0.002 0.000 0.194 375 D C 1.831 178.225 176.300 0.157 0.000 0.994 375 D CA 1.488 55.571 54.000 0.139 0.000 0.830 375 D CB -0.371 40.545 40.800 0.193 0.000 0.959 375 D HN 0.389 nan 8.370 nan 0.000 0.452 376 A N 0.880 123.812 122.820 0.187 0.000 1.948 376 A HA -0.257 4.064 4.320 0.002 0.000 0.220 376 A C 2.108 179.807 177.584 0.191 0.000 1.177 376 A CA 1.956 54.102 52.037 0.182 0.000 0.636 376 A CB -0.622 18.489 19.000 0.184 0.000 0.815 376 A HN 0.316 nan 8.150 nan 0.000 0.449 377 E N -0.664 119.616 120.200 0.135 0.000 2.106 377 E HA -0.099 4.252 4.350 0.002 0.000 0.192 377 E C 2.080 178.741 176.600 0.102 0.000 0.984 377 E CA 0.930 57.393 56.400 0.104 0.000 0.806 377 E CB -0.397 29.345 29.700 0.069 0.000 0.750 377 E HN 0.526 nan 8.360 nan 0.000 0.458 378 G N 0.557 109.425 108.800 0.112 0.000 2.418 378 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 378 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 378 G C 1.326 176.298 174.900 0.121 0.000 1.158 378 G CA 0.627 45.784 45.100 0.096 0.000 0.771 378 G HN 0.350 nan 8.290 nan 0.000 0.545 379 F N 1.644 121.598 119.950 0.006 0.000 2.065 379 F HA -0.136 4.392 4.527 0.002 0.000 0.298 379 F C 2.473 178.271 175.800 -0.002 0.000 1.112 379 F CA 1.158 59.154 58.000 -0.006 0.000 1.212 379 F CB -0.170 38.819 39.000 -0.018 0.000 0.975 379 F HN 0.015 nan 8.300 nan 0.000 0.476 380 I N 0.536 121.132 120.570 0.043 0.000 2.163 380 I HA -0.288 3.883 4.170 0.002 0.000 0.243 380 I C 2.348 178.407 176.117 -0.096 0.000 1.085 380 I CA 1.383 62.644 61.300 -0.067 0.000 1.347 380 I CB -1.446 36.579 38.000 0.041 0.000 1.044 380 I HN 0.160 nan 8.210 nan 0.000 0.408 381 K N 0.645 121.022 120.400 -0.038 0.000 2.009 381 K HA -0.146 4.175 4.320 0.002 0.000 0.210 381 K C 2.079 178.638 176.600 -0.069 0.000 1.049 381 K CA 1.253 57.518 56.287 -0.037 0.000 0.929 381 K CB -0.478 32.018 32.500 -0.007 0.000 0.714 381 K HN 0.251 nan 8.250 nan 0.000 0.440 382 I N 1.846 122.364 120.570 -0.087 0.000 2.179 382 I HA -0.235 3.936 4.170 0.002 0.000 0.242 382 I C 2.336 178.359 176.117 -0.158 0.000 1.088 382 I CA 1.322 62.561 61.300 -0.101 0.000 1.357 382 I CB -1.232 36.717 38.000 -0.084 0.000 1.051 382 I HN 0.226 nan 8.210 nan 0.000 0.409 383 Q N 0.484 120.117 119.800 -0.278 0.000 2.181 383 Q HA -0.104 4.237 4.340 0.002 0.000 0.205 383 Q C 2.230 178.125 176.000 -0.174 0.000 0.980 383 Q CA 1.743 57.364 55.803 -0.303 0.000 0.862 383 Q CB -0.286 28.142 28.738 -0.517 0.000 0.905 383 Q HN 0.575 nan 8.270 nan 0.000 0.429 384 A N 0.168 122.908 122.820 -0.134 0.000 2.132 384 A HA -0.021 4.300 4.320 0.002 0.000 0.213 384 A C 1.990 179.538 177.584 -0.060 0.000 1.154 384 A CA 0.129 52.117 52.037 -0.082 0.000 0.753 384 A CB -0.245 18.718 19.000 -0.062 0.000 0.826 384 A HN 0.275 nan 8.150 nan 0.000 0.469 385 L N 1.601 122.787 121.223 -0.061 0.000 1.978 385 L HA -0.278 4.062 4.340 0.002 0.000 0.218 385 L C 2.698 179.546 176.870 -0.037 0.000 1.075 385 L CA 2.842 57.656 54.840 -0.043 0.000 0.767 385 L CB -0.704 41.330 42.059 -0.042 0.000 0.890 385 L HN 0.620 nan 8.230 nan 0.000 0.434 386 R N -0.607 119.868 120.500 -0.041 0.000 2.105 386 R HA -0.172 4.169 4.340 0.002 0.000 0.239 386 R C 2.172 178.454 176.300 -0.029 0.000 1.135 386 R CA 2.013 58.094 56.100 -0.033 0.000 0.967 386 R CB -1.064 29.215 30.300 -0.034 0.000 0.861 386 R HN 0.477 nan 8.270 nan 0.000 0.442 387 L N 0.384 121.588 121.223 -0.033 0.000 2.093 387 L HA -0.031 4.310 4.340 0.002 0.000 0.208 387 L C 2.881 179.738 176.870 -0.022 0.000 1.085 387 L CA 1.366 56.190 54.840 -0.027 0.000 0.755 387 L CB -0.428 41.612 42.059 -0.030 0.000 0.904 387 L HN 0.198 nan 8.230 nan 0.000 0.435 388 R N -0.370 120.116 120.500 -0.023 0.000 2.075 388 R HA -0.107 4.234 4.340 0.002 0.000 0.232 388 R C 2.300 178.591 176.300 -0.015 0.000 1.126 388 R CA 1.133 57.222 56.100 -0.018 0.000 0.963 388 R CB -0.448 29.841 30.300 -0.018 0.000 0.858 388 R HN 0.152 nan 8.270 nan 0.000 0.435 389 V N 1.168 121.072 119.914 -0.017 0.000 2.332 389 V HA -0.292 3.829 4.120 0.002 0.000 0.248 389 V C 2.514 178.601 176.094 -0.012 0.000 1.055 389 V CA 1.890 64.182 62.300 -0.014 0.000 1.038 389 V CB -0.613 31.201 31.823 -0.015 0.000 0.651 389 V HN 0.346 nan 8.190 nan 0.000 0.450 390 R N 0.254 120.745 120.500 -0.014 0.000 2.080 390 R HA -0.205 4.136 4.340 0.002 0.000 0.236 390 R C 2.332 178.626 176.300 -0.010 0.000 1.137 390 R CA 1.916 58.009 56.100 -0.012 0.000 0.943 390 R CB -0.510 29.782 30.300 -0.013 0.000 0.846 390 R HN 0.479 nan 8.270 nan 0.000 0.431 391 A N 1.159 123.973 122.820 -0.010 0.000 1.877 391 A HA -0.142 4.179 4.320 0.002 0.000 0.216 391 A C 2.281 179.861 177.584 -0.007 0.000 1.186 391 A CA 1.360 53.392 52.037 -0.008 0.000 0.620 391 A CB -0.586 18.409 19.000 -0.009 0.000 0.822 391 A HN 0.365 nan 8.150 nan 0.000 0.443 392 L N -0.636 120.582 121.223 -0.008 0.000 2.083 392 L HA -0.159 4.182 4.340 0.002 0.000 0.209 392 L C 2.506 179.373 176.870 -0.006 0.000 1.083 392 L CA 0.989 55.825 54.840 -0.007 0.000 0.752 392 L CB -0.536 41.519 42.059 -0.007 0.000 0.899 392 L HN 0.245 nan 8.230 nan 0.000 0.433 393 V N -0.617 119.293 119.914 -0.007 0.000 2.343 393 V HA -0.217 3.904 4.120 0.002 0.000 0.247 393 V C 2.339 178.430 176.094 -0.005 0.000 1.051 393 V CA 1.450 63.746 62.300 -0.006 0.000 1.036 393 V CB -0.446 31.373 31.823 -0.007 0.000 0.654 393 V HN 0.408 nan 8.190 nan 0.000 0.451 394 E N -0.290 119.907 120.200 -0.005 0.000 2.463 394 E HA -0.049 4.302 4.350 0.002 0.000 0.201 394 E C 0.863 177.460 176.600 -0.004 0.000 1.045 394 E CA 0.146 56.544 56.400 -0.005 0.000 0.872 394 E CB -0.131 29.567 29.700 -0.005 0.000 0.797 394 E HN 0.535 nan 8.360 nan 0.000 0.538 395 R N 0.000 120.498 120.500 -0.004 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 395 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535