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 1bdm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LEIPQAMKAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPDVAFKD ADYALLVGAA PRXXXXXXXX DATA SEQUENCE XLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSSI MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 K N 0.813 121.210 120.400 -0.005 0.000 2.156 1 K HA 0.654 4.975 4.320 0.002 0.000 0.242 1 K C 0.383 176.981 176.600 -0.002 0.000 1.033 1 K CA -0.372 55.913 56.287 -0.004 0.000 0.878 1 K CB 0.390 32.887 32.500 -0.004 0.000 1.057 1 K HN 0.723 nan 8.250 nan 0.000 0.505 2 A N 1.615 124.435 122.820 -0.001 0.000 2.351 2 A HA 0.327 4.648 4.320 0.002 0.000 0.257 2 A C -2.214 175.371 177.584 0.002 0.000 1.087 2 A CA -1.413 50.624 52.037 -0.000 0.000 0.798 2 A CB -0.346 18.653 19.000 -0.001 0.000 1.033 2 A HN 0.382 nan 8.150 nan 0.000 0.488 3 P HA 0.271 nan 4.420 nan 0.000 0.269 3 P C -0.425 176.884 177.300 0.014 0.000 1.209 3 P CA -0.031 63.071 63.100 0.004 0.000 0.776 3 P CB 0.541 32.243 31.700 0.004 0.000 0.876 4 V N 0.741 120.670 119.914 0.025 0.000 2.532 4 V HA 0.564 4.685 4.120 0.002 0.000 0.295 4 V C 0.123 176.251 176.094 0.057 0.000 1.041 4 V CA -0.996 61.340 62.300 0.059 0.000 0.926 4 V CB 1.550 33.456 31.823 0.139 0.000 0.992 4 V HN 0.299 nan 8.190 nan 0.000 0.457 5 R N 2.445 122.983 120.500 0.064 0.000 2.265 5 R HA 0.716 5.057 4.340 0.002 0.000 0.319 5 R C -1.175 175.184 176.300 0.100 0.000 1.006 5 R CA -0.448 55.687 56.100 0.058 0.000 0.880 5 R CB 1.830 32.155 30.300 0.043 0.000 1.077 5 R HN 0.711 nan 8.270 nan 0.000 0.454 6 V N 3.013 122.976 119.914 0.081 0.000 2.378 6 V HA 0.484 4.605 4.120 0.002 0.000 0.288 6 V C -0.124 176.024 176.094 0.090 0.000 1.016 6 V CA -0.802 61.561 62.300 0.105 0.000 0.840 6 V CB 1.566 33.409 31.823 0.033 0.000 0.994 6 V HN 0.900 nan 8.190 nan 0.000 0.431 7 A N 5.048 127.950 122.820 0.137 0.000 2.306 7 A HA 0.872 5.194 4.320 0.002 0.000 0.314 7 A C -0.668 177.009 177.584 0.156 0.000 1.164 7 A CA -0.466 51.672 52.037 0.168 0.000 0.822 7 A CB 1.277 20.490 19.000 0.355 0.000 1.130 7 A HN 0.711 nan 8.150 nan 0.000 0.496 8 V N 2.213 122.192 119.914 0.109 0.000 2.623 8 V HA 0.520 4.641 4.120 0.002 0.000 0.304 8 V C 0.415 176.557 176.094 0.080 0.000 1.054 8 V CA -0.183 62.172 62.300 0.092 0.000 0.882 8 V CB 1.796 33.642 31.823 0.038 0.000 1.002 8 V HN 1.161 nan 8.190 nan 0.000 0.424 9 T N 0.413 115.033 114.554 0.109 0.000 2.912 9 T HA 0.623 4.974 4.350 0.002 0.000 0.280 9 T C 1.070 175.801 174.700 0.052 0.000 0.989 9 T CA 0.301 62.440 62.100 0.064 0.000 0.995 9 T CB 1.499 70.422 68.868 0.092 0.000 1.077 9 T HN 2.120 nan 8.240 nan 0.000 0.531 10 G N -0.000 108.818 108.800 0.030 0.000 2.179 10 G HA2 -0.134 3.827 3.960 0.002 0.000 0.257 10 G HA3 -0.134 3.827 3.960 0.002 0.000 0.257 10 G C 1.002 175.932 174.900 0.049 0.000 1.010 10 G CA 0.294 45.419 45.100 0.041 0.000 0.736 10 G HN 1.504 nan 8.290 nan 0.000 0.513 11 A N -0.634 122.209 122.820 0.038 0.000 2.070 11 A HA 0.421 4.742 4.320 0.002 0.000 0.220 11 A C 2.500 180.127 177.584 0.072 0.000 1.159 11 A CA 2.018 54.082 52.037 0.045 0.000 0.656 11 A CB -0.253 18.759 19.000 0.019 0.000 0.800 11 A HN 1.804 nan 8.150 nan 0.000 0.453 12 A N -0.760 122.096 122.820 0.061 0.000 2.308 12 A HA 0.518 4.839 4.320 0.002 0.000 0.217 12 A C 1.304 178.928 177.584 0.068 0.000 1.216 12 A CA 0.620 52.700 52.037 0.072 0.000 0.864 12 A CB -0.570 18.455 19.000 0.041 0.000 0.902 12 A HN 0.608 nan 8.150 nan 0.000 0.499 13 G N -1.318 107.525 108.800 0.073 0.000 2.510 13 G HA2 0.340 4.301 3.960 0.002 0.000 0.280 13 G HA3 0.340 4.301 3.960 0.002 0.000 0.280 13 G C 0.503 175.462 174.900 0.099 0.000 1.386 13 G CA -0.068 45.071 45.100 0.066 0.000 1.047 13 G HN 0.355 nan 8.290 nan 0.000 0.527 14 Q N -1.115 118.734 119.800 0.081 0.000 2.016 14 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 14 Q C 2.592 178.678 176.000 0.142 0.000 0.978 14 Q CA 1.191 57.054 55.803 0.100 0.000 0.833 14 Q CB -0.153 28.625 28.738 0.067 0.000 0.895 14 Q HN 0.563 nan 8.270 nan 0.000 0.427 15 I N 0.599 121.234 120.570 0.108 0.000 2.226 15 I HA -0.222 3.949 4.170 0.002 0.000 0.245 15 I C 2.326 178.517 176.117 0.123 0.000 1.100 15 I CA 1.190 62.550 61.300 0.100 0.000 1.374 15 I CB -0.677 37.364 38.000 0.068 0.000 1.057 15 I HN 0.333 nan 8.210 nan 0.000 0.413 16 G N -0.118 108.759 108.800 0.128 0.000 2.446 16 G HA2 -0.343 3.618 3.960 0.002 0.000 0.217 16 G HA3 -0.343 3.618 3.960 0.002 0.000 0.217 16 G C 1.649 176.670 174.900 0.203 0.000 1.168 16 G CA 0.760 45.936 45.100 0.127 0.000 0.771 16 G HN 0.350 nan 8.290 nan 0.000 0.551 17 Y N 1.619 121.994 120.300 0.125 0.000 2.333 17 Y HA -0.033 4.518 4.550 0.002 0.000 0.290 17 Y C 2.795 178.865 175.900 0.283 0.000 1.144 17 Y CA 1.569 59.807 58.100 0.230 0.000 1.228 17 Y CB 0.179 38.740 38.460 0.168 0.000 0.985 17 Y HN 0.213 nan 8.280 nan 0.000 0.542 18 S N -0.639 115.203 115.700 0.238 0.000 2.548 18 S HA 0.029 4.500 4.470 0.002 0.000 0.215 18 S C 1.510 176.185 174.600 0.125 0.000 0.976 18 S CA 0.416 58.702 58.200 0.142 0.000 0.908 18 S CB 0.011 63.281 63.200 0.118 0.000 0.781 18 S HN 0.384 nan 8.310 nan 0.000 0.519 19 L N 1.118 122.406 121.223 0.108 0.000 2.269 19 L HA 0.353 4.694 4.340 0.002 0.000 0.200 19 L C 1.662 178.525 176.870 -0.012 0.000 1.069 19 L CA 1.328 56.195 54.840 0.044 0.000 0.804 19 L CB -0.452 41.626 42.059 0.033 0.000 0.987 19 L HN 0.202 nan 8.230 nan 0.000 0.468 20 L N -1.302 119.876 121.223 -0.076 0.000 2.056 20 L HA -0.170 4.171 4.340 0.002 0.000 0.207 20 L C 2.416 179.070 176.870 -0.360 0.000 1.078 20 L CA 1.382 56.060 54.840 -0.269 0.000 0.749 20 L CB -0.729 41.074 42.059 -0.426 0.000 0.901 20 L HN 0.185 nan 8.230 nan 0.000 0.433 21 F N 0.060 119.975 119.950 -0.060 0.000 2.234 21 F HA -0.091 4.437 4.527 0.002 0.000 0.299 21 F C 2.705 178.412 175.800 -0.156 0.000 1.087 21 F CA 0.927 58.924 58.000 -0.006 0.000 1.340 21 F CB -0.420 38.624 39.000 0.074 0.000 1.031 21 F HN -0.119 nan 8.300 nan 0.000 0.500 22 R N 0.221 120.750 120.500 0.047 0.000 2.115 22 R HA -0.080 4.261 4.340 0.002 0.000 0.230 22 R C 2.182 178.390 176.300 -0.154 0.000 1.111 22 R CA 1.219 57.292 56.100 -0.046 0.000 0.976 22 R CB -0.468 29.830 30.300 -0.004 0.000 0.870 22 R HN 0.327 nan 8.270 nan 0.000 0.445 23 I N 0.490 120.957 120.570 -0.171 0.000 2.202 23 I HA -0.240 3.932 4.170 0.002 0.000 0.242 23 I C 2.485 178.424 176.117 -0.296 0.000 1.091 23 I CA 1.248 62.428 61.300 -0.201 0.000 1.368 23 I CB -0.383 37.515 38.000 -0.170 0.000 1.058 23 I HN 0.177 nan 8.210 nan 0.000 0.410 24 A N 0.562 123.127 122.820 -0.425 0.000 2.070 24 A HA -0.057 4.264 4.320 0.002 0.000 0.220 24 A C 2.332 179.367 177.584 -0.916 0.000 1.159 24 A CA 1.575 53.242 52.037 -0.617 0.000 0.656 24 A CB -0.586 18.013 19.000 -0.668 0.000 0.800 24 A HN 0.451 nan 8.150 nan 0.000 0.453 25 A N -1.815 120.473 122.820 -0.886 0.000 2.208 25 A HA 0.409 4.730 4.320 0.002 0.000 0.209 25 A C 1.744 179.172 177.584 -0.261 0.000 1.161 25 A CA 1.179 52.857 52.037 -0.598 0.000 0.782 25 A CB -0.793 18.028 19.000 -0.299 0.000 0.816 25 A HN 1.835 nan 8.150 nan 0.000 0.477 26 G N -0.818 107.839 108.800 -0.239 0.000 2.132 26 G HA2 -0.206 3.755 3.960 0.002 0.000 0.234 26 G HA3 -0.206 3.755 3.960 0.002 0.000 0.234 26 G C 0.520 175.354 174.900 -0.110 0.000 0.989 26 G CA 0.456 45.469 45.100 -0.144 0.000 0.676 26 G HN 0.405 nan 8.290 nan 0.000 0.522 27 E N -0.820 119.311 120.200 -0.115 0.000 2.358 27 E HA 0.130 4.481 4.350 0.002 0.000 0.195 27 E C 2.293 178.845 176.600 -0.079 0.000 1.010 27 E CA 0.916 57.269 56.400 -0.078 0.000 0.856 27 E CB 0.018 29.681 29.700 -0.062 0.000 0.795 27 E HN 0.733 nan 8.360 nan 0.000 0.504 28 M N -0.446 119.087 119.600 -0.111 0.000 2.412 28 M HA 0.048 4.529 4.480 0.002 0.000 0.263 28 M C 1.447 177.663 176.300 -0.141 0.000 1.122 28 M CA 1.028 56.255 55.300 -0.121 0.000 1.179 28 M CB 0.420 32.926 32.600 -0.156 0.000 1.335 28 M HN -0.018 nan 8.290 nan 0.000 0.465 29 L N 0.056 121.183 121.223 -0.160 0.000 2.766 29 L HA 0.434 4.775 4.340 0.002 0.000 0.242 29 L C 0.351 177.164 176.870 -0.096 0.000 1.136 29 L CA -0.035 54.711 54.840 -0.156 0.000 0.933 29 L CB 0.602 42.536 42.059 -0.209 0.000 1.241 29 L HN 0.540 nan 8.230 nan 0.000 0.522 30 G N 0.364 109.115 108.800 -0.083 0.000 2.539 30 G HA2 -0.183 3.778 3.960 0.002 0.000 0.686 30 G HA3 -0.183 3.778 3.960 0.002 0.000 0.686 30 G C -0.273 174.594 174.900 -0.055 0.000 1.258 30 G CA -0.671 44.395 45.100 -0.057 0.000 0.846 30 G HN -0.032 nan 8.290 nan 0.000 0.647 31 K N -0.106 120.271 120.400 -0.039 0.000 2.525 31 K HA 0.107 4.429 4.320 0.002 0.000 0.192 31 K C 1.559 178.144 176.600 -0.025 0.000 1.029 31 K CA 1.499 57.767 56.287 -0.032 0.000 1.029 31 K CB 0.207 32.695 32.500 -0.019 0.000 0.814 31 K HN 0.562 nan 8.250 nan 0.000 0.503 32 D N -1.112 119.273 120.400 -0.025 0.000 2.440 32 D HA -0.024 4.617 4.640 0.002 0.000 0.216 32 D C -0.224 176.063 176.300 -0.021 0.000 1.150 32 D CA -0.170 53.820 54.000 -0.017 0.000 0.832 32 D CB 0.130 40.923 40.800 -0.012 0.000 0.992 32 D HN -0.079 nan 8.370 nan 0.000 0.502 33 Q N 1.885 121.665 119.800 -0.033 0.000 2.425 33 Q HA 0.388 4.729 4.340 0.002 0.000 0.254 33 Q C -2.777 173.199 176.000 -0.041 0.000 1.032 33 Q CA -1.955 53.827 55.803 -0.035 0.000 0.798 33 Q CB 1.837 30.548 28.738 -0.045 0.000 1.210 33 Q HN -0.111 nan 8.270 nan 0.000 0.491 34 P HA 0.162 nan 4.420 nan 0.000 0.274 34 P C -1.093 176.188 177.300 -0.032 0.000 1.231 34 P CA -0.412 62.671 63.100 -0.029 0.000 0.790 34 P CB 0.965 32.657 31.700 -0.012 0.000 0.951 35 V N -0.625 119.264 119.914 -0.041 0.000 2.876 35 V HA 0.616 4.738 4.120 0.002 0.000 0.312 35 V C -0.652 175.426 176.094 -0.027 0.000 1.085 35 V CA -0.938 61.337 62.300 -0.041 0.000 0.945 35 V CB 1.977 33.752 31.823 -0.079 0.000 1.017 35 V HN 0.286 nan 8.190 nan 0.000 0.428 36 I N 4.358 124.921 120.570 -0.011 0.000 2.355 36 I HA 0.440 4.611 4.170 0.002 0.000 0.288 36 I C -0.514 175.599 176.117 -0.006 0.000 0.999 36 I CA -0.413 60.885 61.300 -0.004 0.000 1.163 36 I CB 1.605 39.609 38.000 0.007 0.000 1.316 36 I HN 0.485 nan 8.210 nan 0.000 0.454 37 L N 7.164 128.376 121.223 -0.018 0.000 2.275 37 L HA 0.401 4.742 4.340 0.002 0.000 0.288 37 L C -0.255 176.608 176.870 -0.011 0.000 1.046 37 L CA -0.380 54.446 54.840 -0.023 0.000 0.805 37 L CB 0.832 42.858 42.059 -0.055 0.000 1.193 37 L HN 0.546 nan 8.230 nan 0.000 0.426 38 Q N 5.370 125.172 119.800 0.004 0.000 2.413 38 Q HA 0.503 4.844 4.340 0.002 0.000 0.258 38 Q C -1.206 174.790 176.000 -0.006 0.000 1.037 38 Q CA -0.292 55.512 55.803 0.003 0.000 0.764 38 Q CB 1.862 30.614 28.738 0.025 0.000 1.217 38 Q HN 0.548 nan 8.270 nan 0.000 0.490 39 L N 3.113 124.320 121.223 -0.026 0.000 2.295 39 L HA 0.572 4.913 4.340 0.002 0.000 0.285 39 L C -0.714 176.120 176.870 -0.059 0.000 1.035 39 L CA -1.011 53.811 54.840 -0.031 0.000 0.806 39 L CB 0.917 42.961 42.059 -0.025 0.000 1.214 39 L HN 0.374 nan 8.230 nan 0.000 0.426 40 L N 3.098 124.279 121.223 -0.070 0.000 2.356 40 L HA 0.617 4.958 4.340 0.002 0.000 0.277 40 L C -0.524 176.304 176.870 -0.070 0.000 0.996 40 L CA 0.176 54.947 54.840 -0.115 0.000 0.822 40 L CB 1.491 43.420 42.059 -0.216 0.000 1.256 40 L HN 0.506 nan 8.230 nan 0.000 0.413 41 E N 3.230 123.393 120.200 -0.062 0.000 2.423 41 E HA 0.481 4.832 4.350 0.002 0.000 0.269 41 E C -0.937 175.636 176.600 -0.045 0.000 0.948 41 E CA -0.716 55.661 56.400 -0.038 0.000 0.802 41 E CB 2.203 31.892 29.700 -0.018 0.000 1.339 41 E HN 0.706 nan 8.360 nan 0.000 0.445 42 I N -1.518 119.034 120.570 -0.031 0.000 2.764 42 I HA 0.301 4.472 4.170 0.002 0.000 0.294 42 I C -1.673 174.430 176.117 -0.023 0.000 1.045 42 I CA -1.890 59.392 61.300 -0.030 0.000 1.340 42 I CB 0.580 38.568 38.000 -0.021 0.000 1.436 42 I HN 0.124 nan 8.210 nan 0.000 0.567 43 P HA -0.130 nan 4.420 nan 0.000 0.219 43 P C 1.070 178.363 177.300 -0.012 0.000 1.146 43 P CA 1.151 64.240 63.100 -0.019 0.000 0.808 43 P CB -0.012 31.678 31.700 -0.018 0.000 0.779 44 Q N -1.225 118.569 119.800 -0.010 0.000 2.472 44 Q HA 0.134 4.475 4.340 0.002 0.000 0.208 44 Q C 1.492 177.489 176.000 -0.005 0.000 0.958 44 Q CA 0.705 56.505 55.803 -0.006 0.000 0.932 44 Q CB -0.347 28.388 28.738 -0.004 0.000 1.007 44 Q HN 0.213 nan 8.270 nan 0.000 0.508 45 A N -0.722 122.095 122.820 -0.005 0.000 2.470 45 A HA 0.160 4.482 4.320 0.002 0.000 0.251 45 A C 1.597 179.181 177.584 0.000 0.000 1.245 45 A CA -0.157 51.879 52.037 -0.001 0.000 0.932 45 A CB 0.103 19.104 19.000 0.002 0.000 1.037 45 A HN 0.090 nan 8.150 nan 0.000 0.522 46 M N -0.042 119.556 119.600 -0.004 0.000 2.117 46 M HA -0.129 4.352 4.480 0.002 0.000 0.262 46 M C 1.943 178.245 176.300 0.002 0.000 1.065 46 M CA 1.610 56.908 55.300 -0.004 0.000 1.114 46 M CB -1.009 31.585 32.600 -0.009 0.000 1.361 46 M HN 0.502 nan 8.290 nan 0.000 0.408 47 K N 0.304 120.705 120.400 0.003 0.000 2.032 47 K HA -0.105 4.216 4.320 0.002 0.000 0.209 47 K C 2.060 178.667 176.600 0.012 0.000 1.048 47 K CA 1.633 57.924 56.287 0.006 0.000 0.927 47 K CB -0.102 32.400 32.500 0.003 0.000 0.712 47 K HN 0.267 nan 8.250 nan 0.000 0.441 48 A N 0.994 123.820 122.820 0.011 0.000 1.908 48 A HA -0.181 4.141 4.320 0.002 0.000 0.218 48 A C 2.039 179.644 177.584 0.035 0.000 1.181 48 A CA 1.469 53.516 52.037 0.016 0.000 0.627 48 A CB -0.697 18.308 19.000 0.007 0.000 0.818 48 A HN 0.366 nan 8.150 nan 0.000 0.445 49 L N 0.222 121.462 121.223 0.030 0.000 2.042 49 L HA -0.184 4.157 4.340 0.002 0.000 0.210 49 L C 2.180 179.073 176.870 0.039 0.000 1.076 49 L CA 2.413 57.274 54.840 0.036 0.000 0.749 49 L CB -0.602 41.468 42.059 0.017 0.000 0.893 49 L HN 0.436 nan 8.230 nan 0.000 0.432 50 E N -0.414 119.804 120.200 0.029 0.000 2.204 50 E HA -0.123 4.228 4.350 0.002 0.000 0.195 50 E C 2.156 178.785 176.600 0.048 0.000 0.990 50 E CA 1.068 57.486 56.400 0.030 0.000 0.821 50 E CB -0.733 28.980 29.700 0.021 0.000 0.750 50 E HN 0.642 nan 8.360 nan 0.000 0.477 51 G N 1.293 110.127 108.800 0.057 0.000 2.408 51 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 51 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 51 G C 1.839 176.820 174.900 0.134 0.000 1.150 51 G CA 0.714 45.862 45.100 0.079 0.000 0.776 51 G HN 0.193 nan 8.290 nan 0.000 0.542 52 V N 0.507 120.516 119.914 0.158 0.000 2.358 52 V HA -0.152 3.970 4.120 0.002 0.000 0.246 52 V C 3.004 179.180 176.094 0.136 0.000 1.047 52 V CA 1.327 63.763 62.300 0.227 0.000 1.035 52 V CB -0.302 31.648 31.823 0.212 0.000 0.658 52 V HN 0.236 nan 8.190 nan 0.000 0.452 53 V N -0.487 119.473 119.914 0.076 0.000 2.287 53 V HA -0.364 3.757 4.120 0.002 0.000 0.248 53 V C 2.405 178.538 176.094 0.064 0.000 1.053 53 V CA 2.504 64.830 62.300 0.043 0.000 1.027 53 V CB -0.556 31.282 31.823 0.026 0.000 0.646 53 V HN 0.456 nan 8.190 nan 0.000 0.447 54 M N -0.806 118.839 119.600 0.075 0.000 2.080 54 M HA -0.227 4.254 4.480 0.002 0.000 0.260 54 M C 2.249 178.610 176.300 0.102 0.000 1.068 54 M CA 1.937 57.281 55.300 0.072 0.000 1.109 54 M CB -0.537 32.102 32.600 0.064 0.000 1.342 54 M HN 0.391 nan 8.290 nan 0.000 0.405 55 E N 0.249 120.549 120.200 0.167 0.000 2.110 55 E HA -0.171 4.180 4.350 0.002 0.000 0.193 55 E C 2.016 178.789 176.600 0.289 0.000 0.988 55 E CA 1.039 57.580 56.400 0.234 0.000 0.804 55 E CB -0.183 29.740 29.700 0.372 0.000 0.745 55 E HN 0.516 nan 8.360 nan 0.000 0.458 56 L N 0.883 122.244 121.223 0.229 0.000 2.093 56 L HA -0.181 4.160 4.340 0.002 0.000 0.208 56 L C 2.252 179.180 176.870 0.097 0.000 1.085 56 L CA 1.131 56.066 54.840 0.158 0.000 0.755 56 L CB -0.236 41.814 42.059 -0.014 0.000 0.904 56 L HN 0.099 nan 8.230 nan 0.000 0.435 57 E N -0.111 120.127 120.200 0.063 0.000 2.110 57 E HA -0.210 4.141 4.350 0.002 0.000 0.193 57 E C 1.205 177.797 176.600 -0.014 0.000 0.988 57 E CA 1.121 57.538 56.400 0.029 0.000 0.804 57 E CB -0.041 29.674 29.700 0.026 0.000 0.745 57 E HN 0.440 nan 8.360 nan 0.000 0.458 58 D N -0.398 119.997 120.400 -0.007 0.000 2.363 58 D HA -0.035 4.606 4.640 0.002 0.000 0.226 58 D C 1.054 177.277 176.300 -0.128 0.000 1.020 58 D CA 0.336 54.310 54.000 -0.043 0.000 0.892 58 D CB -0.075 40.719 40.800 -0.011 0.000 0.900 58 D HN 0.183 nan 8.370 nan 0.000 0.531 59 C N 0.143 119.295 119.300 -0.246 0.000 2.563 59 C HA 0.410 4.871 4.460 0.002 0.000 0.268 59 C C 1.367 176.019 174.990 -0.564 0.000 1.365 59 C CA 0.136 58.805 59.018 -0.582 0.000 1.754 59 C CB -0.925 26.064 27.740 -1.251 0.000 1.932 59 C HN 0.465 nan 8.230 nan 0.000 0.536 60 A N 0.275 122.914 122.820 -0.303 0.000 2.519 60 A HA -0.222 4.099 4.320 0.002 0.000 0.297 60 A C -0.127 177.405 177.584 -0.086 0.000 1.472 60 A CA 0.410 52.364 52.037 -0.138 0.000 0.739 60 A CB -2.262 16.678 19.000 -0.099 0.000 1.096 60 A HN 0.462 nan 8.150 nan 0.000 0.414 61 F N 0.469 120.430 119.950 0.019 0.000 2.438 61 F HA 0.380 4.908 4.527 0.002 0.000 0.356 61 F C -0.243 175.559 175.800 0.003 0.000 1.099 61 F CA -1.062 56.945 58.000 0.012 0.000 1.185 61 F CB 0.694 39.699 39.000 0.008 0.000 1.115 61 F HN 0.181 nan 8.300 nan 0.000 0.526 62 P HA -0.080 nan 4.420 nan 0.000 0.221 62 P C 1.340 178.688 177.300 0.080 0.000 1.150 62 P CA 1.222 64.387 63.100 0.109 0.000 0.800 62 P CB 0.364 32.110 31.700 0.077 0.000 0.787 63 L N -1.233 120.030 121.223 0.065 0.000 2.591 63 L HA 0.094 4.435 4.340 0.002 0.000 0.228 63 L C 0.911 177.779 176.870 -0.003 0.000 1.133 63 L CA -0.348 54.495 54.840 0.005 0.000 0.880 63 L CB -0.290 41.740 42.059 -0.049 0.000 1.033 63 L HN -0.039 nan 8.230 nan 0.000 0.450 64 L N 0.757 122.007 121.223 0.044 0.000 2.356 64 L HA 0.258 4.599 4.340 0.002 0.000 0.282 64 L C 1.202 178.091 176.870 0.032 0.000 1.132 64 L CA 0.116 54.976 54.840 0.033 0.000 0.923 64 L CB 0.723 42.846 42.059 0.106 0.000 1.278 64 L HN -0.003 nan 8.230 nan 0.000 0.436 65 A N 3.364 126.190 122.820 0.010 0.000 2.208 65 A HA 0.612 4.933 4.320 0.002 0.000 0.209 65 A C 0.958 178.548 177.584 0.011 0.000 1.161 65 A CA 0.718 52.762 52.037 0.012 0.000 0.782 65 A CB -0.401 18.602 19.000 0.005 0.000 0.816 65 A HN 0.783 nan 8.150 nan 0.000 0.477 66 G N -1.778 107.027 108.800 0.009 0.000 2.489 66 G HA2 0.497 4.458 3.960 0.002 0.000 0.291 66 G HA3 0.497 4.458 3.960 0.002 0.000 0.291 66 G C -1.832 173.070 174.900 0.003 0.000 1.487 66 G CA -0.532 44.572 45.100 0.008 0.000 0.795 66 G HN 0.351 nan 8.290 nan 0.000 0.513 67 L N 0.376 121.600 121.223 0.002 0.000 2.543 67 L HA 0.688 5.029 4.340 0.002 0.000 0.265 67 L C -1.012 175.855 176.870 -0.005 0.000 0.945 67 L CA -0.600 54.238 54.840 -0.004 0.000 0.869 67 L CB 2.452 44.511 42.059 0.001 0.000 1.294 67 L HN 0.817 nan 8.230 nan 0.000 0.405 68 E N 3.370 123.564 120.200 -0.010 0.000 2.331 68 E HA 0.788 5.139 4.350 0.002 0.000 0.275 68 E C -1.739 174.849 176.600 -0.020 0.000 0.895 68 E CA -0.635 55.757 56.400 -0.012 0.000 0.753 68 E CB 2.379 32.072 29.700 -0.011 0.000 1.216 68 E HN 0.607 nan 8.360 nan 0.000 0.434 69 A N 2.844 125.652 122.820 -0.020 0.000 2.342 69 A HA 0.730 5.051 4.320 0.002 0.000 0.323 69 A C -0.608 176.955 177.584 -0.036 0.000 1.125 69 A CA -0.379 51.643 52.037 -0.026 0.000 0.785 69 A CB 2.014 21.005 19.000 -0.014 0.000 1.221 69 A HN 0.504 nan 8.150 nan 0.000 0.463 70 T N -0.290 114.232 114.554 -0.054 0.000 2.816 70 T HA 0.491 4.842 4.350 0.002 0.000 0.299 70 T C -0.893 173.760 174.700 -0.077 0.000 1.230 70 T CA 0.129 62.191 62.100 -0.063 0.000 1.007 70 T CB 1.456 70.279 68.868 -0.076 0.000 1.289 70 T HN 0.701 nan 8.240 nan 0.000 0.508 71 D N 0.298 120.656 120.400 -0.071 0.000 2.431 71 D HA 0.204 4.845 4.640 0.002 0.000 0.213 71 D C -0.104 176.139 176.300 -0.095 0.000 1.130 71 D CA -0.175 53.779 54.000 -0.076 0.000 0.834 71 D CB 0.304 41.074 40.800 -0.051 0.000 0.985 71 D HN 0.316 nan 8.370 nan 0.000 0.504 72 D N 1.054 121.388 120.400 -0.109 0.000 2.427 72 D HA 0.198 4.839 4.640 0.002 0.000 0.226 72 D C -1.658 174.525 176.300 -0.195 0.000 1.076 72 D CA -2.307 51.622 54.000 -0.117 0.000 0.849 72 D CB 2.199 42.951 40.800 -0.081 0.000 1.052 72 D HN -0.198 nan 8.370 nan 0.000 0.515 73 P HA -0.125 nan 4.420 nan 0.000 0.218 73 P C 0.598 177.718 177.300 -0.300 0.000 1.146 73 P CA 0.915 63.744 63.100 -0.451 0.000 0.820 73 P CB 0.497 32.025 31.700 -0.288 0.000 0.778 74 D N -1.510 118.831 120.400 -0.099 0.000 2.234 74 D HA -0.058 4.583 4.640 0.002 0.000 0.205 74 D C 1.954 178.244 176.300 -0.018 0.000 0.962 74 D CA 0.614 54.613 54.000 -0.001 0.000 0.855 74 D CB -0.453 40.356 40.800 0.016 0.000 0.951 74 D HN -0.006 nan 8.370 nan 0.000 0.500 75 V N 1.038 120.911 119.914 -0.068 0.000 2.323 75 V HA -0.147 3.974 4.120 0.002 0.000 0.244 75 V C 2.499 178.551 176.094 -0.070 0.000 1.041 75 V CA 1.632 63.899 62.300 -0.055 0.000 1.025 75 V CB -0.747 31.040 31.823 -0.061 0.000 0.656 75 V HN 0.160 nan 8.190 nan 0.000 0.451 76 A N -0.178 122.538 122.820 -0.174 0.000 1.908 76 A HA -0.176 4.146 4.320 0.002 0.000 0.218 76 A C 1.822 179.393 177.584 -0.022 0.000 1.181 76 A CA 1.875 53.799 52.037 -0.188 0.000 0.627 76 A CB -0.627 18.126 19.000 -0.412 0.000 0.818 76 A HN 0.507 nan 8.150 nan 0.000 0.445 77 F N -0.119 119.833 119.950 0.004 0.000 2.765 77 F HA 0.255 4.783 4.527 0.001 0.000 0.302 77 F C 0.906 176.707 175.800 0.003 0.000 1.111 77 F CA -0.439 57.565 58.000 0.007 0.000 1.359 77 F CB -0.572 38.438 39.000 0.017 0.000 1.097 77 F HN 0.099 nan 8.300 nan 0.000 0.577 78 K N 1.355 121.849 120.400 0.156 0.000 2.416 78 K HA -0.032 4.289 4.320 0.002 0.000 0.283 78 K C 0.309 176.949 176.600 0.067 0.000 1.037 78 K CA 0.272 56.615 56.287 0.093 0.000 0.995 78 K CB 0.128 32.661 32.500 0.054 0.000 0.938 78 K HN 0.097 nan 8.250 nan 0.000 0.475 79 D N 1.093 121.522 120.400 0.047 0.000 2.955 79 D HA -0.228 4.413 4.640 0.002 0.000 0.226 79 D C -0.485 175.822 176.300 0.013 0.000 1.178 79 D CA 1.332 55.344 54.000 0.020 0.000 0.808 79 D CB -1.197 39.612 40.800 0.014 0.000 1.099 79 D HN 0.687 nan 8.370 nan 0.000 0.421 80 A N 0.271 123.110 122.820 0.031 0.000 2.498 80 A HA 0.113 4.435 4.320 0.002 0.000 0.239 80 A C 1.219 178.759 177.584 -0.074 0.000 1.068 80 A CA 0.396 52.442 52.037 0.015 0.000 0.766 80 A CB 0.509 19.550 19.000 0.067 0.000 1.003 80 A HN 0.062 nan 8.150 nan 0.000 0.497 81 D N -0.351 119.989 120.400 -0.101 0.000 2.380 81 D HA 0.135 4.776 4.640 0.002 0.000 0.212 81 D C -0.747 175.185 176.300 -0.613 0.000 1.021 81 D CA 1.327 55.146 54.000 -0.302 0.000 0.884 81 D CB 0.282 40.961 40.800 -0.201 0.000 1.001 81 D HN 0.615 nan 8.370 nan 0.000 0.506 82 Y N -0.295 119.944 120.300 -0.102 0.000 2.504 82 Y HA 0.542 5.093 4.550 0.002 0.000 0.344 82 Y C -0.571 175.285 175.900 -0.073 0.000 1.023 82 Y CA -1.141 56.884 58.100 -0.124 0.000 1.020 82 Y CB 2.347 40.739 38.460 -0.113 0.000 1.282 82 Y HN -0.231 nan 8.280 nan 0.000 0.454 83 A N 2.851 125.702 122.820 0.052 0.000 2.381 83 A HA 0.774 5.095 4.320 0.002 0.000 0.299 83 A C -2.071 175.556 177.584 0.071 0.000 1.049 83 A CA -0.554 51.508 52.037 0.043 0.000 0.715 83 A CB 0.810 19.730 19.000 -0.134 0.000 1.222 83 A HN 0.603 nan 8.150 nan 0.000 0.428 84 L N 3.030 124.321 121.223 0.113 0.000 2.277 84 L HA 0.401 4.742 4.340 0.002 0.000 0.284 84 L C -0.495 176.454 176.870 0.131 0.000 1.028 84 L CA 0.249 55.150 54.840 0.101 0.000 0.835 84 L CB 1.139 43.243 42.059 0.075 0.000 1.215 84 L HN 0.643 nan 8.230 nan 0.000 0.425 85 L N 4.686 126.001 121.223 0.153 0.000 2.288 85 L HA 0.262 4.603 4.340 0.002 0.000 0.283 85 L C 0.818 177.814 176.870 0.210 0.000 1.072 85 L CA -0.267 54.703 54.840 0.216 0.000 0.862 85 L CB 0.837 43.094 42.059 0.330 0.000 1.245 85 L HN 0.455 nan 8.230 nan 0.000 0.432 86 V N 1.545 121.551 119.914 0.154 0.000 2.949 86 V HA 0.107 4.228 4.120 0.002 0.000 0.245 86 V C 1.459 177.637 176.094 0.140 0.000 1.086 86 V CA 0.549 62.926 62.300 0.128 0.000 1.097 86 V CB 0.253 32.129 31.823 0.088 0.000 0.762 86 V HN 0.783 nan 8.190 nan 0.000 0.470 87 G N 0.026 108.894 108.800 0.114 0.000 2.442 87 G HA2 0.571 4.532 3.960 0.002 0.000 0.249 87 G HA3 0.571 4.532 3.960 0.002 0.000 0.249 87 G C -0.389 174.592 174.900 0.134 0.000 1.263 87 G CA 0.816 45.969 45.100 0.088 0.000 0.846 87 G HN 0.628 nan 8.290 nan 0.000 0.555 88 A N 0.892 123.801 122.820 0.148 0.000 2.567 88 A HA 0.891 5.213 4.320 0.002 0.000 0.289 88 A C 0.046 177.713 177.584 0.138 0.000 1.177 88 A CA -0.154 52.017 52.037 0.224 0.000 0.694 88 A CB 0.688 19.884 19.000 0.327 0.000 1.292 88 A HN 2.028 nan 8.150 nan 0.000 0.425 89 A N 1.780 124.691 122.820 0.152 0.000 2.454 89 A HA 0.581 4.902 4.320 0.002 0.000 0.260 89 A C -1.659 175.970 177.584 0.076 0.000 1.106 89 A CA -0.810 51.284 52.037 0.095 0.000 0.780 89 A CB -1.025 18.030 19.000 0.092 0.000 1.044 89 A HN 0.626 nan 8.150 nan 0.000 0.498 90 P HA 0.541 nan 4.420 nan 0.000 0.270 90 P C 0.105 177.430 177.300 0.041 0.000 1.221 90 P CA 0.356 63.482 63.100 0.044 0.000 0.788 90 P CB 0.325 32.045 31.700 0.033 0.000 0.904 102 Q N 0.338 120.158 119.800 0.034 0.000 2.016 102 Q HA -0.074 4.267 4.340 0.002 0.000 0.200 102 Q C 2.171 178.202 176.000 0.052 0.000 0.978 102 Q CA 2.188 58.013 55.803 0.037 0.000 0.833 102 Q CB -0.717 28.037 28.738 0.027 0.000 0.895 102 Q HN 0.432 nan 8.270 nan 0.000 0.427 103 V N 1.462 121.408 119.914 0.053 0.000 2.261 103 V HA -0.317 3.804 4.120 0.002 0.000 0.246 103 V C 1.611 177.764 176.094 0.097 0.000 1.047 103 V CA 2.392 64.728 62.300 0.061 0.000 1.015 103 V CB -0.668 31.186 31.823 0.050 0.000 0.642 103 V HN 0.357 nan 8.190 nan 0.000 0.446 104 N N 0.651 119.430 118.700 0.131 0.000 2.061 104 N HA -0.128 4.614 4.740 0.002 0.000 0.193 104 N C 1.954 177.633 175.510 0.280 0.000 1.030 104 N CA 1.657 54.853 53.050 0.243 0.000 0.856 104 N CB -0.768 37.851 38.487 0.220 0.000 1.023 104 N HN 0.637 nan 8.380 nan 0.000 0.424 105 G N 1.687 110.584 108.800 0.163 0.000 2.505 105 G HA2 -0.299 3.662 3.960 0.002 0.000 0.220 105 G HA3 -0.299 3.662 3.960 0.002 0.000 0.220 105 G C 1.489 176.465 174.900 0.126 0.000 1.145 105 G CA 1.005 46.185 45.100 0.134 0.000 0.761 105 G HN 0.172 nan 8.290 nan 0.000 0.571 106 K N 0.326 120.781 120.400 0.093 0.000 2.097 106 K HA 0.111 4.432 4.320 0.002 0.000 0.205 106 K C 2.403 179.033 176.600 0.049 0.000 1.050 106 K CA 0.447 56.770 56.287 0.060 0.000 0.938 106 K CB -0.521 32.001 32.500 0.037 0.000 0.718 106 K HN 0.432 nan 8.250 nan 0.000 0.442 107 I N -0.096 120.502 120.570 0.047 0.000 2.163 107 I HA -0.253 3.918 4.170 0.002 0.000 0.240 107 I C 2.002 178.009 176.117 -0.183 0.000 1.081 107 I CA 1.362 62.602 61.300 -0.101 0.000 1.353 107 I CB -0.288 37.604 38.000 -0.181 0.000 1.054 107 I HN -0.045 nan 8.210 nan 0.000 0.407 108 F N 0.864 120.857 119.950 0.072 0.000 2.234 108 F HA -0.207 4.321 4.527 0.002 0.000 0.299 108 F C 2.905 178.743 175.800 0.063 0.000 1.087 108 F CA 1.736 59.783 58.000 0.079 0.000 1.340 108 F CB -1.098 37.942 39.000 0.066 0.000 1.031 108 F HN 0.192 nan 8.300 nan 0.000 0.500 109 T N -2.154 112.494 114.554 0.156 0.000 2.737 109 T HA -0.207 4.144 4.350 0.002 0.000 0.265 109 T C 1.865 176.613 174.700 0.080 0.000 1.038 109 T CA 1.420 63.576 62.100 0.093 0.000 1.144 109 T CB -0.585 68.320 68.868 0.060 0.000 0.866 109 T HN 0.403 nan 8.240 nan 0.000 0.434 110 E N 0.956 121.193 120.200 0.062 0.000 2.077 110 E HA -0.212 4.139 4.350 0.002 0.000 0.193 110 E C 2.501 179.169 176.600 0.113 0.000 0.989 110 E CA 1.224 57.661 56.400 0.062 0.000 0.800 110 E CB -0.140 29.577 29.700 0.029 0.000 0.746 110 E HN 0.688 nan 8.360 nan 0.000 0.452 111 Q N -0.645 119.226 119.800 0.119 0.000 2.083 111 Q HA -0.071 4.271 4.340 0.002 0.000 0.198 111 Q C 2.225 178.352 176.000 0.213 0.000 0.969 111 Q CA 1.086 57.048 55.803 0.264 0.000 0.838 111 Q CB -0.125 28.725 28.738 0.187 0.000 0.900 111 Q HN 0.368 nan 8.270 nan 0.000 0.436 112 G N 1.635 110.537 108.800 0.170 0.000 2.418 112 G HA2 -0.273 3.689 3.960 0.002 0.000 0.217 112 G HA3 -0.273 3.689 3.960 0.002 0.000 0.217 112 G C 1.379 176.350 174.900 0.118 0.000 1.158 112 G CA 0.704 45.897 45.100 0.155 0.000 0.771 112 G HN 0.258 nan 8.290 nan 0.000 0.545 113 R N 0.835 121.399 120.500 0.106 0.000 2.066 113 R HA 0.155 4.496 4.340 0.002 0.000 0.232 113 R C 2.924 179.296 176.300 0.119 0.000 1.131 113 R CA 1.177 57.333 56.100 0.092 0.000 0.955 113 R CB -0.687 29.653 30.300 0.068 0.000 0.851 113 R HN 0.255 nan 8.270 nan 0.000 0.432 114 A N 1.950 124.875 122.820 0.175 0.000 1.940 114 A HA -0.133 4.188 4.320 0.002 0.000 0.219 114 A C 2.287 180.014 177.584 0.238 0.000 1.176 114 A CA 1.285 53.468 52.037 0.244 0.000 0.631 114 A CB -0.595 18.617 19.000 0.353 0.000 0.814 114 A HN 0.211 nan 8.150 nan 0.000 0.446 115 L N -0.938 120.368 121.223 0.138 0.000 2.017 115 L HA -0.194 4.147 4.340 0.002 0.000 0.208 115 L C 3.133 180.042 176.870 0.064 0.000 1.073 115 L CA 1.134 55.968 54.840 -0.011 0.000 0.745 115 L CB -0.550 41.431 42.059 -0.131 0.000 0.894 115 L HN 0.430 nan 8.230 nan 0.000 0.432 116 A N -0.549 122.329 122.820 0.097 0.000 1.908 116 A HA -0.276 4.045 4.320 0.002 0.000 0.218 116 A C 2.276 179.901 177.584 0.069 0.000 1.181 116 A CA 2.041 54.130 52.037 0.088 0.000 0.627 116 A CB -0.520 18.530 19.000 0.083 0.000 0.818 116 A HN 0.489 nan 8.150 nan 0.000 0.445 117 E N -0.503 119.742 120.200 0.075 0.000 2.046 117 E HA -0.112 4.239 4.350 0.002 0.000 0.190 117 E C 1.800 178.438 176.600 0.064 0.000 0.982 117 E CA 1.898 58.337 56.400 0.065 0.000 0.800 117 E CB -0.009 29.733 29.700 0.069 0.000 0.756 117 E HN 0.579 nan 8.360 nan 0.000 0.449 118 V N -2.673 117.292 119.914 0.085 0.000 3.645 118 V HA 0.497 4.618 4.120 0.002 0.000 0.275 118 V C 0.639 176.777 176.094 0.072 0.000 1.356 118 V CA 0.163 62.511 62.300 0.080 0.000 1.051 118 V CB 0.413 32.292 31.823 0.094 0.000 0.828 118 V HN 0.199 nan 8.190 nan 0.000 0.441 119 A N 0.999 123.856 122.820 0.062 0.000 2.246 119 A HA 0.582 4.903 4.320 0.002 0.000 0.291 119 A C 0.384 177.965 177.584 -0.005 0.000 1.103 119 A CA -0.690 51.362 52.037 0.026 0.000 0.844 119 A CB 0.357 19.342 19.000 -0.025 0.000 1.136 119 A HN 0.341 nan 8.150 nan 0.000 0.500 120 K N -0.122 120.255 120.400 -0.037 0.000 2.440 120 K HA 0.012 4.333 4.320 0.002 0.000 0.270 120 K C 0.417 176.988 176.600 -0.049 0.000 0.980 120 K CA -0.102 56.154 56.287 -0.052 0.000 0.953 120 K CB 0.442 32.889 32.500 -0.087 0.000 0.925 120 K HN 0.532 nan 8.250 nan 0.000 0.497 121 K N 1.154 121.533 120.400 -0.036 0.000 2.147 121 K HA -0.133 4.188 4.320 0.002 0.000 0.205 121 K C 0.896 177.473 176.600 -0.038 0.000 1.049 121 K CA 1.376 57.651 56.287 -0.020 0.000 0.936 121 K CB -0.113 32.381 32.500 -0.011 0.000 0.722 121 K HN 0.463 nan 8.250 nan 0.000 0.446 122 D N -0.216 120.135 120.400 -0.081 0.000 2.427 122 D HA 0.004 4.645 4.640 0.002 0.000 0.224 122 D C -0.858 175.316 176.300 -0.210 0.000 1.157 122 D CA -0.152 53.778 54.000 -0.116 0.000 0.828 122 D CB 0.184 40.912 40.800 -0.120 0.000 0.974 122 D HN -0.185 nan 8.370 nan 0.000 0.498 123 V N 1.622 121.411 119.914 -0.208 0.000 2.644 123 V HA -0.036 4.085 4.120 0.002 0.000 0.305 123 V C -0.057 175.827 176.094 -0.350 0.000 1.053 123 V CA 0.215 62.334 62.300 -0.302 0.000 1.186 123 V CB 0.281 31.967 31.823 -0.228 0.000 0.895 123 V HN 0.028 nan 8.190 nan 0.000 0.490 124 K N 6.134 126.230 120.400 -0.507 0.000 2.183 124 K HA 0.565 4.886 4.320 0.002 0.000 0.274 124 K C -0.963 175.507 176.600 -0.217 0.000 1.009 124 K CA -0.528 55.491 56.287 -0.446 0.000 0.888 124 K CB 1.952 33.897 32.500 -0.925 0.000 1.078 124 K HN 0.499 nan 8.250 nan 0.000 0.459 125 V N 3.764 123.639 119.914 -0.065 0.000 2.540 125 V HA 0.336 4.457 4.120 0.002 0.000 0.302 125 V C -0.865 175.331 176.094 0.171 0.000 1.035 125 V CA -1.068 61.169 62.300 -0.105 0.000 0.873 125 V CB 1.697 33.152 31.823 -0.613 0.000 0.992 125 V HN 0.574 nan 8.190 nan 0.000 0.428 126 L N 6.247 127.555 121.223 0.142 0.000 2.349 126 L HA 0.723 5.064 4.340 0.002 0.000 0.278 126 L C -0.657 176.242 176.870 0.048 0.000 0.996 126 L CA -0.125 54.763 54.840 0.079 0.000 0.825 126 L CB 1.889 43.957 42.059 0.015 0.000 1.243 126 L HN 0.424 nan 8.230 nan 0.000 0.412 127 V N 6.581 126.514 119.914 0.032 0.000 2.370 127 V HA 0.309 4.430 4.120 0.002 0.000 0.279 127 V C 0.689 176.785 176.094 0.003 0.000 1.029 127 V CA -0.216 62.133 62.300 0.080 0.000 0.870 127 V CB 1.302 33.176 31.823 0.086 0.000 0.984 127 V HN 0.773 nan 8.190 nan 0.000 0.451 128 V N 3.720 123.661 119.914 0.046 0.000 2.908 128 V HA 0.248 4.369 4.120 0.002 0.000 0.240 128 V C 1.581 177.703 176.094 0.048 0.000 1.117 128 V CA 0.802 63.103 62.300 0.002 0.000 1.133 128 V CB -0.232 31.591 31.823 0.001 0.000 0.857 128 V HN 0.895 nan 8.190 nan 0.000 0.478 129 G N 2.065 110.945 108.800 0.133 0.000 2.265 129 G HA2 0.026 3.987 3.960 0.002 0.000 0.240 129 G HA3 0.026 3.987 3.960 0.002 0.000 0.240 129 G C -0.125 174.826 174.900 0.085 0.000 1.270 129 G CA 0.046 45.247 45.100 0.167 0.000 0.901 129 G HN 0.291 nan 8.290 nan 0.000 0.507 130 N N 1.873 120.622 118.700 0.082 0.000 2.513 130 N HA 0.307 5.048 4.740 0.002 0.000 0.274 130 N C -2.346 173.175 175.510 0.018 0.000 1.189 130 N CA -1.231 51.846 53.050 0.044 0.000 0.975 130 N CB 1.530 40.061 38.487 0.074 0.000 1.157 130 N HN 0.247 nan 8.380 nan 0.000 0.465 131 P HA 0.142 nan 4.420 nan 0.000 0.280 131 P C -0.016 177.233 177.300 -0.085 0.000 1.300 131 P CA -0.163 62.918 63.100 -0.031 0.000 0.785 131 P CB 0.531 32.210 31.700 -0.034 0.000 0.874 132 A N 5.256 128.048 122.820 -0.047 0.000 1.873 132 A HA -0.283 4.038 4.320 0.002 0.000 0.218 132 A C 1.874 179.407 177.584 -0.085 0.000 1.193 132 A CA 2.109 54.098 52.037 -0.081 0.000 0.629 132 A CB -1.358 17.625 19.000 -0.028 0.000 0.826 132 A HN 0.424 nan 8.150 nan 0.000 0.447 133 N N -0.359 118.319 118.700 -0.037 0.000 2.104 133 N HA -0.098 4.643 4.740 0.002 0.000 0.190 133 N C 1.600 177.096 175.510 -0.023 0.000 1.024 133 N CA 2.017 55.062 53.050 -0.007 0.000 0.853 133 N CB -0.819 37.676 38.487 0.014 0.000 1.008 133 N HN 0.498 nan 8.380 nan 0.000 0.424 134 T N 0.590 115.104 114.554 -0.066 0.000 2.942 134 T HA 0.037 4.388 4.350 0.002 0.000 0.265 134 T C 1.441 176.042 174.700 -0.164 0.000 1.062 134 T CA 0.593 62.644 62.100 -0.083 0.000 1.139 134 T CB -0.144 68.686 68.868 -0.063 0.000 0.883 134 T HN 0.215 nan 8.240 nan 0.000 0.468 135 N N 1.566 120.085 118.700 -0.302 0.000 2.188 135 N HA 0.046 4.787 4.740 0.002 0.000 0.184 135 N C 2.031 177.284 175.510 -0.428 0.000 1.018 135 N CA 1.116 53.770 53.050 -0.661 0.000 0.858 135 N CB -0.393 37.301 38.487 -1.322 0.000 0.989 135 N HN 0.405 nan 8.380 nan 0.000 0.426 136 A N 0.684 123.404 122.820 -0.167 0.000 1.969 136 A HA -0.055 4.266 4.320 0.002 0.000 0.218 136 A C 2.222 179.876 177.584 0.116 0.000 1.169 136 A CA 0.751 52.848 52.037 0.100 0.000 0.635 136 A CB -0.536 18.578 19.000 0.190 0.000 0.810 136 A HN 0.243 nan 8.150 nan 0.000 0.445 137 L N 0.105 121.315 121.223 -0.022 0.000 2.005 137 L HA -0.102 4.239 4.340 0.002 0.000 0.207 137 L C 2.229 178.855 176.870 -0.407 0.000 1.072 137 L CA 1.819 56.493 54.840 -0.277 0.000 0.744 137 L CB -0.439 41.526 42.059 -0.156 0.000 0.895 137 L HN 0.423 nan 8.230 nan 0.000 0.433 138 I N -0.101 120.348 120.570 -0.200 0.000 2.151 138 I HA -0.368 3.803 4.170 0.002 0.000 0.243 138 I C 2.621 178.682 176.117 -0.093 0.000 1.080 138 I CA 1.455 62.681 61.300 -0.124 0.000 1.339 138 I CB -0.802 37.191 38.000 -0.012 0.000 1.039 138 I HN 0.409 nan 8.210 nan 0.000 0.409 139 A N 0.741 123.563 122.820 0.003 0.000 1.873 139 A HA -0.245 4.076 4.320 0.002 0.000 0.215 139 A C 2.310 179.719 177.584 -0.291 0.000 1.186 139 A CA 1.941 54.012 52.037 0.057 0.000 0.616 139 A CB -1.104 18.113 19.000 0.363 0.000 0.823 139 A HN 0.612 nan 8.150 nan 0.000 0.442 140 Y N -0.058 119.904 120.300 -0.563 0.000 2.163 140 Y HA -0.035 4.516 4.550 0.002 0.000 0.288 140 Y C 1.893 177.534 175.900 -0.432 0.000 1.136 140 Y CA 1.767 59.289 58.100 -0.963 0.000 1.147 140 Y CB -0.843 37.109 38.460 -0.847 0.000 0.987 140 Y HN 0.103 nan 8.280 nan 0.000 0.509 141 K N 0.863 120.911 120.400 -0.586 0.000 2.160 141 K HA -0.146 4.175 4.320 0.002 0.000 0.206 141 K C 1.093 177.598 176.600 -0.159 0.000 1.047 141 K CA 1.663 57.741 56.287 -0.348 0.000 0.930 141 K CB -0.312 31.956 32.500 -0.387 0.000 0.720 141 K HN 0.509 nan 8.250 nan 0.000 0.450 142 N N -0.540 118.075 118.700 -0.142 0.000 2.276 142 N HA 0.106 4.847 4.740 0.002 0.000 0.212 142 N C -0.781 174.710 175.510 -0.031 0.000 1.127 142 N CA 0.232 53.247 53.050 -0.057 0.000 0.834 142 N CB 1.049 39.526 38.487 -0.017 0.000 1.014 142 N HN 0.011 nan 8.380 nan 0.000 0.491 143 A N 1.881 124.663 122.820 -0.063 0.000 3.248 143 A HA 0.298 4.619 4.320 0.002 0.000 0.315 143 A C -2.421 175.174 177.584 0.018 0.000 0.974 143 A CA -1.209 50.822 52.037 -0.009 0.000 0.939 143 A CB 0.202 19.190 19.000 -0.020 0.000 1.061 143 A HN -0.081 nan 8.150 nan 0.000 0.481 144 P HA 0.186 nan 4.420 nan 0.000 0.260 144 P C 1.056 178.383 177.300 0.044 0.000 1.172 144 P CA 2.117 65.235 63.100 0.029 0.000 0.760 144 P CB 0.652 32.367 31.700 0.025 0.000 0.773 145 G N 2.255 111.084 108.800 0.047 0.000 2.259 145 G HA2 -0.180 3.782 3.960 0.002 0.000 0.217 145 G HA3 -0.180 3.782 3.960 0.002 0.000 0.217 145 G C -0.179 174.760 174.900 0.065 0.000 1.001 145 G CA -0.282 44.847 45.100 0.049 0.000 0.627 145 G HN 0.497 nan 8.290 nan 0.000 0.501 146 L N 1.069 122.352 121.223 0.100 0.000 2.343 146 L HA 0.480 4.821 4.340 0.002 0.000 0.275 146 L C 0.488 177.454 176.870 0.161 0.000 1.056 146 L CA -1.145 53.786 54.840 0.153 0.000 0.804 146 L CB 1.184 43.415 42.059 0.287 0.000 1.203 146 L HN 0.139 nan 8.230 nan 0.000 0.440 147 N N 4.057 122.845 118.700 0.146 0.000 2.434 147 N HA 0.016 4.757 4.740 0.002 0.000 0.268 147 N C -1.602 174.020 175.510 0.187 0.000 1.256 147 N CA -1.401 51.719 53.050 0.117 0.000 0.914 147 N CB 0.951 39.484 38.487 0.077 0.000 1.088 147 N HN 0.314 nan 8.380 nan 0.000 0.478 148 P HA -0.128 nan 4.420 nan 0.000 0.221 148 P C 0.739 178.031 177.300 -0.014 0.000 1.145 148 P CA 1.077 64.103 63.100 -0.124 0.000 0.795 148 P CB 0.306 31.684 31.700 -0.538 0.000 0.775 149 R N -0.724 119.803 120.500 0.045 0.000 2.307 149 R HA 0.077 4.418 4.340 0.002 0.000 0.199 149 R C 1.034 177.511 176.300 0.295 0.000 1.000 149 R CA 0.362 56.534 56.100 0.121 0.000 1.023 149 R CB -0.629 29.679 30.300 0.015 0.000 0.908 149 R HN 0.218 nan 8.270 nan 0.000 0.473 150 N N -0.053 118.836 118.700 0.314 0.000 2.461 150 N HA 0.006 4.747 4.740 0.002 0.000 0.188 150 N C -0.688 174.965 175.510 0.240 0.000 1.134 150 N CA 0.396 53.667 53.050 0.370 0.000 0.878 150 N CB 0.140 38.725 38.487 0.164 0.000 0.972 150 N HN -0.021 nan 8.380 nan 0.000 0.456 151 F N 0.462 120.538 119.950 0.210 0.000 2.385 151 F HA 0.321 4.850 4.527 0.002 0.000 0.360 151 F C 0.923 176.804 175.800 0.135 0.000 1.122 151 F CA -0.793 57.323 58.000 0.193 0.000 1.090 151 F CB 1.150 40.265 39.000 0.192 0.000 1.150 151 F HN -0.229 nan 8.300 nan 0.000 0.472 152 T N 0.298 114.966 114.554 0.190 0.000 2.907 152 T HA 0.948 5.299 4.350 0.002 0.000 0.290 152 T C -0.731 173.998 174.700 0.049 0.000 1.066 152 T CA -0.983 61.152 62.100 0.058 0.000 1.012 152 T CB 1.984 70.782 68.868 -0.117 0.000 1.184 152 T HN 0.684 nan 8.240 nan 0.000 0.522 153 A N 1.423 124.241 122.820 -0.003 0.000 2.384 153 A HA 0.794 5.115 4.320 0.002 0.000 0.312 153 A C -0.475 177.032 177.584 -0.128 0.000 1.113 153 A CA -1.110 50.894 52.037 -0.056 0.000 0.779 153 A CB 1.629 20.620 19.000 -0.015 0.000 1.307 153 A HN 1.033 nan 8.150 nan 0.000 0.436 154 M N 1.995 121.488 119.600 -0.177 0.000 2.108 154 M HA 0.329 4.810 4.480 0.002 0.000 0.354 154 M C 0.580 176.821 176.300 -0.100 0.000 1.229 154 M CA 0.304 55.497 55.300 -0.177 0.000 1.081 154 M CB 0.791 33.253 32.600 -0.230 0.000 1.606 154 M HN 0.804 nan 8.290 nan 0.000 0.467 155 T N -0.152 114.375 114.554 -0.045 0.000 3.091 155 T HA 0.210 4.561 4.350 0.002 0.000 0.277 155 T C 1.237 175.935 174.700 -0.004 0.000 0.996 155 T CA -0.450 61.633 62.100 -0.030 0.000 0.897 155 T CB -0.016 68.834 68.868 -0.030 0.000 1.109 155 T HN 0.690 nan 8.240 nan 0.000 0.534 156 R N 1.215 121.715 120.500 0.000 0.000 2.152 156 R HA 0.175 4.516 4.340 0.002 0.000 0.232 156 R C 1.900 178.236 176.300 0.060 0.000 1.117 156 R CA 0.716 56.827 56.100 0.018 0.000 0.981 156 R CB -1.268 29.054 30.300 0.037 0.000 0.870 156 R HN 0.469 nan 8.270 nan 0.000 0.451 157 L N 0.471 121.689 121.223 -0.007 0.000 2.027 157 L HA -0.114 4.227 4.340 0.002 0.000 0.206 157 L C 1.309 178.203 176.870 0.040 0.000 1.074 157 L CA 2.059 56.894 54.840 -0.008 0.000 0.745 157 L CB -0.548 41.455 42.059 -0.093 0.000 0.898 157 L HN 0.167 nan 8.230 nan 0.000 0.433 158 D N -1.642 118.793 120.400 0.057 0.000 2.144 158 D HA -0.254 4.387 4.640 0.002 0.000 0.199 158 D C 1.887 178.238 176.300 0.085 0.000 0.984 158 D CA 1.662 55.712 54.000 0.083 0.000 0.834 158 D CB -0.106 40.765 40.800 0.118 0.000 0.955 158 D HN 0.616 nan 8.370 nan 0.000 0.465 159 H N 1.354 120.427 119.070 0.005 0.000 2.290 159 H HA -0.097 4.460 4.556 0.002 0.000 0.298 159 H C 1.831 177.172 175.328 0.023 0.000 1.087 159 H CA 1.968 58.024 56.048 0.012 0.000 1.291 159 H CB 0.159 29.924 29.762 0.004 0.000 1.369 159 H HN -0.070 nan 8.280 nan 0.000 0.492 160 N N 0.353 119.154 118.700 0.168 0.000 2.084 160 N HA -0.118 4.623 4.740 0.002 0.000 0.190 160 N C 1.980 177.508 175.510 0.030 0.000 1.030 160 N CA 1.319 54.422 53.050 0.089 0.000 0.849 160 N CB -0.276 38.270 38.487 0.097 0.000 1.012 160 N HN 0.419 nan 8.380 nan 0.000 0.423 161 R N 0.585 121.100 120.500 0.025 0.000 2.091 161 R HA -0.034 4.307 4.340 0.002 0.000 0.238 161 R C 2.136 178.429 176.300 -0.012 0.000 1.136 161 R CA 1.441 57.541 56.100 0.001 0.000 0.959 161 R CB -0.372 29.919 30.300 -0.015 0.000 0.856 161 R HN 0.209 nan 8.270 nan 0.000 0.437 162 A N 1.408 124.216 122.820 -0.020 0.000 1.898 162 A HA -0.159 4.162 4.320 0.002 0.000 0.216 162 A C 1.914 179.591 177.584 0.155 0.000 1.181 162 A CA 1.248 53.316 52.037 0.052 0.000 0.620 162 A CB -0.223 18.824 19.000 0.079 0.000 0.819 162 A HN 0.191 nan 8.150 nan 0.000 0.442 163 K N -0.180 120.223 120.400 0.006 0.000 2.032 163 K HA -0.123 4.198 4.320 0.002 0.000 0.209 163 K C 2.333 178.961 176.600 0.046 0.000 1.048 163 K CA 1.230 57.509 56.287 -0.013 0.000 0.927 163 K CB -0.390 32.068 32.500 -0.070 0.000 0.712 163 K HN 0.436 nan 8.250 nan 0.000 0.441 164 A N 1.451 124.300 122.820 0.048 0.000 1.892 164 A HA -0.255 4.067 4.320 0.002 0.000 0.218 164 A C 2.136 179.783 177.584 0.106 0.000 1.188 164 A CA 1.585 53.658 52.037 0.059 0.000 0.631 164 A CB -0.466 18.558 19.000 0.041 0.000 0.822 164 A HN 0.245 nan 8.150 nan 0.000 0.447 165 Q N -1.135 118.766 119.800 0.169 0.000 2.079 165 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 165 Q C 2.129 178.358 176.000 0.382 0.000 0.974 165 Q CA 1.298 57.270 55.803 0.282 0.000 0.840 165 Q CB -0.650 28.278 28.738 0.316 0.000 0.898 165 Q HN 0.585 nan 8.270 nan 0.000 0.430 166 L N 0.811 122.255 121.223 0.367 0.000 2.017 166 L HA -0.125 4.216 4.340 0.002 0.000 0.208 166 L C 2.163 179.047 176.870 0.023 0.000 1.073 166 L CA 2.137 57.063 54.840 0.144 0.000 0.745 166 L CB -0.978 41.074 42.059 -0.011 0.000 0.894 166 L HN 0.140 nan 8.230 nan 0.000 0.432 167 A N -0.467 122.370 122.820 0.030 0.000 1.883 167 A HA -0.317 4.004 4.320 0.002 0.000 0.217 167 A C 2.459 180.046 177.584 0.005 0.000 1.186 167 A CA 2.249 54.285 52.037 -0.003 0.000 0.624 167 A CB -0.723 18.280 19.000 0.004 0.000 0.822 167 A HN 0.527 nan 8.150 nan 0.000 0.444 168 K N -0.394 120.035 120.400 0.048 0.000 2.032 168 K HA -0.247 4.074 4.320 0.002 0.000 0.209 168 K C 2.149 178.770 176.600 0.036 0.000 1.048 168 K CA 1.983 58.301 56.287 0.052 0.000 0.927 168 K CB -0.165 32.386 32.500 0.086 0.000 0.712 168 K HN 0.258 nan 8.250 nan 0.000 0.441 169 K N 0.546 120.978 120.400 0.055 0.000 2.009 169 K HA -0.111 4.210 4.320 0.002 0.000 0.210 169 K C 1.828 178.328 176.600 -0.167 0.000 1.049 169 K CA 2.409 58.661 56.287 -0.060 0.000 0.929 169 K CB -0.713 31.665 32.500 -0.203 0.000 0.714 169 K HN 0.414 nan 8.250 nan 0.000 0.440 170 T N -3.078 111.372 114.554 -0.172 0.000 3.148 170 T HA 0.193 4.544 4.350 0.002 0.000 0.253 170 T C 1.262 175.894 174.700 -0.114 0.000 1.134 170 T CA 0.456 62.448 62.100 -0.179 0.000 1.051 170 T CB -0.331 68.429 68.868 -0.180 0.000 0.959 170 T HN 0.421 nan 8.240 nan 0.000 0.525 171 G N 1.365 110.118 108.800 -0.079 0.000 2.168 171 G HA2 -0.273 3.688 3.960 0.002 0.000 0.257 171 G HA3 -0.273 3.688 3.960 0.002 0.000 0.257 171 G C 0.246 175.117 174.900 -0.047 0.000 0.997 171 G CA 0.716 45.785 45.100 -0.053 0.000 0.708 171 G HN 1.139 nan 8.290 nan 0.000 0.520 172 T N -1.377 113.145 114.554 -0.053 0.000 2.948 172 T HA 0.717 5.068 4.350 0.002 0.000 0.285 172 T C 0.934 175.613 174.700 -0.035 0.000 1.019 172 T CA 0.539 62.611 62.100 -0.047 0.000 1.013 172 T CB 1.818 70.650 68.868 -0.060 0.000 1.117 172 T HN 1.396 nan 8.240 nan 0.000 0.533 173 G N 0.719 109.500 108.800 -0.031 0.000 2.467 173 G HA2 0.374 4.335 3.960 0.002 0.000 0.257 173 G HA3 0.374 4.335 3.960 0.002 0.000 0.257 173 G C 1.098 175.983 174.900 -0.024 0.000 1.227 173 G CA -0.405 44.681 45.100 -0.022 0.000 0.835 173 G HN 0.796 nan 8.290 nan 0.000 0.556 174 V N 1.361 121.266 119.914 -0.015 0.000 2.453 174 V HA -0.164 3.957 4.120 0.002 0.000 0.252 174 V C 2.481 178.562 176.094 -0.021 0.000 1.068 174 V CA 2.627 64.919 62.300 -0.015 0.000 1.070 174 V CB -0.334 31.488 31.823 -0.002 0.000 0.664 174 V HN 0.921 nan 8.190 nan 0.000 0.461 175 D N -0.940 119.449 120.400 -0.019 0.000 2.371 175 D HA -0.153 4.488 4.640 0.002 0.000 0.221 175 D C 1.661 177.941 176.300 -0.033 0.000 0.986 175 D CA 0.429 54.416 54.000 -0.021 0.000 0.899 175 D CB -0.314 40.477 40.800 -0.015 0.000 0.902 175 D HN 0.379 nan 8.370 nan 0.000 0.530 176 R N 0.254 120.730 120.500 -0.040 0.000 2.334 176 R HA 0.214 4.555 4.340 0.002 0.000 0.216 176 R C 0.246 176.505 176.300 -0.069 0.000 0.905 176 R CA -0.322 55.747 56.100 -0.051 0.000 1.064 176 R CB 0.628 30.898 30.300 -0.050 0.000 1.046 176 R HN 0.210 nan 8.270 nan 0.000 0.508 177 I N 3.122 123.649 120.570 -0.071 0.000 2.331 177 I HA 0.235 4.406 4.170 0.002 0.000 0.292 177 I C 0.595 176.645 176.117 -0.113 0.000 0.998 177 I CA -0.475 60.768 61.300 -0.095 0.000 1.267 177 I CB 0.966 38.913 38.000 -0.089 0.000 1.386 177 I HN 0.033 nan 8.210 nan 0.000 0.476 178 R N 4.635 125.044 120.500 -0.151 0.000 2.867 178 R HA 0.742 5.083 4.340 0.002 0.000 0.268 178 R C -0.423 175.685 176.300 -0.321 0.000 1.014 178 R CA -1.030 54.946 56.100 -0.207 0.000 0.946 178 R CB 1.331 31.509 30.300 -0.203 0.000 1.208 178 R HN 0.426 nan 8.270 nan 0.000 0.477 179 R N -0.353 119.833 120.500 -0.522 0.000 3.423 179 R HA -0.160 4.181 4.340 0.002 0.000 0.271 179 R C -0.434 175.723 176.300 -0.238 0.000 1.093 179 R CA 0.594 56.156 56.100 -0.896 0.000 0.730 179 R CB -1.400 28.299 30.300 -1.002 0.000 1.190 179 R HN 0.618 nan 8.270 nan 0.000 0.437 180 M N 0.330 119.860 119.600 -0.117 0.000 2.242 180 M HA 0.206 4.687 4.480 0.002 0.000 0.344 180 M C -0.130 176.321 176.300 0.251 0.000 1.140 180 M CA 0.857 56.121 55.300 -0.059 0.000 1.160 180 M CB 1.264 33.589 32.600 -0.458 0.000 1.491 180 M HN 0.139 nan 8.290 nan 0.000 0.459 181 T N 3.465 118.132 114.554 0.188 0.000 2.912 181 T HA 0.676 5.027 4.350 0.002 0.000 0.299 181 T C -1.437 173.239 174.700 -0.041 0.000 1.052 181 T CA -0.673 61.495 62.100 0.114 0.000 0.996 181 T CB 1.613 70.432 68.868 -0.082 0.000 1.070 181 T HN 0.461 nan 8.240 nan 0.000 0.465 182 V N 2.754 122.620 119.914 -0.080 0.000 2.407 182 V HA 0.447 4.568 4.120 0.002 0.000 0.291 182 V C -1.215 174.791 176.094 -0.148 0.000 1.018 182 V CA -0.910 61.356 62.300 -0.056 0.000 0.842 182 V CB 1.033 32.875 31.823 0.032 0.000 0.996 182 V HN 0.845 nan 8.190 nan 0.000 0.426 183 W N 3.833 125.089 121.300 -0.072 0.000 2.438 183 W HA 0.725 5.386 4.660 0.002 0.000 0.324 183 W C 1.022 177.352 176.519 -0.314 0.000 1.119 183 W CA 1.074 58.325 57.345 -0.157 0.000 1.221 183 W CB 1.371 30.892 29.460 0.101 0.000 1.253 183 W HN 0.980 nan 8.180 nan 0.000 0.555 184 G N 1.911 110.325 108.800 -0.644 0.000 3.035 184 G HA2 -0.200 3.762 3.960 0.002 0.000 0.242 184 G HA3 -0.200 3.762 3.960 0.002 0.000 0.242 184 G C -0.421 174.177 174.900 -0.503 0.000 1.524 184 G CA 0.098 44.718 45.100 -0.800 0.000 1.038 184 G HN 0.964 nan 8.290 nan 0.000 0.561 185 N N -0.324 118.252 118.700 -0.207 0.000 3.204 185 N HA 0.529 5.270 4.740 0.002 0.000 0.285 185 N C -0.936 174.574 175.510 -0.001 0.000 1.536 185 N CA -0.278 52.709 53.050 -0.105 0.000 0.832 185 N CB 0.693 39.140 38.487 -0.068 0.000 1.645 185 N HN 0.890 nan 8.380 nan 0.000 0.586 186 H N -0.271 118.759 119.070 -0.067 0.000 3.067 186 H HA 0.559 5.116 4.556 0.002 0.000 0.265 186 H C -0.663 174.645 175.328 -0.034 0.000 1.234 186 H CA 0.391 56.413 56.048 -0.043 0.000 1.452 186 H CB -0.439 29.301 29.762 -0.036 0.000 1.527 186 H HN 0.733 nan 8.280 nan 0.000 0.486 187 S N 1.966 117.513 115.700 -0.255 0.000 2.636 187 S HA 0.148 4.619 4.470 0.002 0.000 0.266 187 S C 0.917 175.424 174.600 -0.155 0.000 1.147 187 S CA -0.266 57.805 58.200 -0.214 0.000 0.815 187 S CB 0.429 63.564 63.200 -0.109 0.000 1.119 187 S HN 0.565 nan 8.310 nan 0.000 0.470 188 S N 0.602 116.230 115.700 -0.119 0.000 2.481 188 S HA 0.009 4.480 4.470 0.002 0.000 0.231 188 S C 1.375 175.943 174.600 -0.054 0.000 0.996 188 S CA 0.934 59.082 58.200 -0.086 0.000 0.942 188 S CB -1.135 62.023 63.200 -0.071 0.000 0.768 188 S HN 1.164 nan 8.310 nan 0.000 0.520 189 I N -0.223 120.320 120.570 -0.044 0.000 3.889 189 I HA 0.421 4.592 4.170 0.002 0.000 0.332 189 I C 0.077 176.210 176.117 0.026 0.000 1.493 189 I CA -1.022 60.269 61.300 -0.016 0.000 1.158 189 I CB -0.428 37.558 38.000 -0.025 0.000 1.117 189 I HN 0.137 nan 8.210 nan 0.000 0.411 190 M N 0.357 119.974 119.600 0.028 0.000 2.245 190 M HA 0.380 4.861 4.480 0.002 0.000 0.330 190 M C -0.647 175.770 176.300 0.196 0.000 1.098 190 M CA 0.264 55.611 55.300 0.078 0.000 1.172 190 M CB 0.085 32.708 32.600 0.038 0.000 1.467 190 M HN 0.221 nan 8.290 nan 0.000 0.454 191 F N 4.066 124.083 119.950 0.111 0.000 2.427 191 F HA 0.766 5.294 4.527 0.002 0.000 0.348 191 F C -2.807 173.192 175.800 0.332 0.000 1.125 191 F CA -3.067 55.050 58.000 0.195 0.000 0.989 191 F CB 1.590 40.697 39.000 0.179 0.000 1.165 191 F HN 0.474 nan 8.300 nan 0.000 0.442 192 P HA 0.167 nan 4.420 nan 0.000 0.298 192 P C -1.235 175.937 177.300 -0.214 0.000 1.365 192 P CA -0.209 62.837 63.100 -0.090 0.000 0.835 192 P CB 1.310 33.097 31.700 0.145 0.000 0.948 193 D N 3.809 124.031 120.400 -0.297 0.000 2.339 193 D HA 0.082 4.723 4.640 0.002 0.000 0.241 193 D C 0.506 176.755 176.300 -0.086 0.000 1.183 193 D CA -0.293 53.617 54.000 -0.150 0.000 0.859 193 D CB 0.583 41.544 40.800 0.269 0.000 1.067 193 D HN 0.017 nan 8.370 nan 0.000 0.484 194 L N 4.154 125.135 121.223 -0.404 0.000 2.591 194 L HA 0.160 4.501 4.340 0.002 0.000 0.228 194 L C 1.377 177.942 176.870 -0.509 0.000 1.133 194 L CA 0.300 54.754 54.840 -0.644 0.000 0.880 194 L CB -0.701 40.582 42.059 -1.294 0.000 1.033 194 L HN 0.418 nan 8.230 nan 0.000 0.450 195 F N -1.037 118.824 119.950 -0.149 0.000 2.259 195 F HA -0.099 4.429 4.527 0.002 0.000 0.298 195 F C 2.119 177.662 175.800 -0.429 0.000 1.088 195 F CA 1.130 58.970 58.000 -0.266 0.000 1.358 195 F CB -0.319 38.537 39.000 -0.241 0.000 1.040 195 F HN 0.264 nan 8.300 nan 0.000 0.505 196 H N -1.144 118.130 119.070 0.340 0.000 2.652 196 H HA 0.517 5.074 4.556 0.002 0.000 0.274 196 H C 0.736 176.130 175.328 0.110 0.000 1.021 196 H CA 0.208 56.435 56.048 0.299 0.000 1.187 196 H CB -0.367 29.716 29.762 0.536 0.000 1.505 196 H HN 0.080 nan 8.280 nan 0.000 0.530 197 A N 1.422 124.265 122.820 0.039 0.000 2.340 197 A HA 0.352 4.673 4.320 0.002 0.000 0.268 197 A C 0.072 177.592 177.584 -0.107 0.000 1.100 197 A CA -0.311 51.680 52.037 -0.076 0.000 0.803 197 A CB 0.801 19.721 19.000 -0.133 0.000 1.043 197 A HN 0.295 nan 8.150 nan 0.000 0.488 198 E N 0.471 120.590 120.200 -0.135 0.000 2.199 198 E HA 0.497 4.848 4.350 0.002 0.000 0.269 198 E C -1.519 175.007 176.600 -0.124 0.000 0.899 198 E CA -0.717 55.613 56.400 -0.117 0.000 0.772 198 E CB 2.291 31.929 29.700 -0.104 0.000 1.155 198 E HN 0.299 nan 8.360 nan 0.000 0.408 199 V N 4.056 123.900 119.914 -0.116 0.000 2.293 199 V HA 0.181 4.302 4.120 0.002 0.000 0.275 199 V C -0.099 175.941 176.094 -0.090 0.000 1.021 199 V CA -0.416 61.818 62.300 -0.111 0.000 0.815 199 V CB 0.682 32.426 31.823 -0.131 0.000 1.025 199 V HN 0.800 nan 8.190 nan 0.000 0.448 206 R N 0.980 121.446 120.500 -0.057 0.000 2.486 206 R HA 0.439 4.780 4.340 0.002 0.000 0.286 206 R C -2.711 173.551 176.300 -0.063 0.000 0.999 206 R CA -1.770 54.298 56.100 -0.054 0.000 0.993 206 R CB 1.205 31.466 30.300 -0.065 0.000 1.084 206 R HN -0.014 nan 8.270 nan 0.000 0.487 207 P HA -0.037 nan 4.420 nan 0.000 0.265 207 P C 0.155 177.395 177.300 -0.101 0.000 1.193 207 P CA 0.365 63.435 63.100 -0.050 0.000 0.765 207 P CB 0.597 32.288 31.700 -0.015 0.000 0.823 208 A N 4.271 127.004 122.820 -0.145 0.000 1.917 208 A HA -0.186 4.135 4.320 0.002 0.000 0.219 208 A C 1.734 179.177 177.584 -0.236 0.000 1.182 208 A CA 1.620 53.524 52.037 -0.221 0.000 0.633 208 A CB -1.244 17.576 19.000 -0.301 0.000 0.819 208 A HN 0.463 nan 8.150 nan 0.000 0.448 209 L N 0.131 121.232 121.223 -0.203 0.000 2.610 209 L HA 0.005 4.346 4.340 0.002 0.000 0.232 209 L C 1.895 178.699 176.870 -0.110 0.000 1.149 209 L CA 1.197 55.933 54.840 -0.173 0.000 0.872 209 L CB -1.077 40.903 42.059 -0.132 0.000 0.992 209 L HN 0.516 nan 8.230 nan 0.000 0.447 210 E N -1.051 119.088 120.200 -0.101 0.000 2.299 210 E HA -0.035 4.316 4.350 0.002 0.000 0.193 210 E C 1.839 178.375 176.600 -0.107 0.000 0.998 210 E CA 0.504 56.855 56.400 -0.080 0.000 0.851 210 E CB 0.192 29.857 29.700 -0.059 0.000 0.795 210 E HN 0.447 nan 8.360 nan 0.000 0.492 211 L N 0.058 121.190 121.223 -0.151 0.000 2.513 211 L HA 0.191 4.532 4.340 0.002 0.000 0.222 211 L C 0.849 177.567 176.870 -0.253 0.000 1.096 211 L CA 0.036 54.766 54.840 -0.184 0.000 0.857 211 L CB 0.641 42.581 42.059 -0.198 0.000 1.026 211 L HN -0.081 nan 8.230 nan 0.000 0.469 215 M N 0.913 120.585 119.600 0.120 0.000 2.374 215 M HA 0.005 4.486 4.480 0.002 0.000 0.264 215 M C 1.698 178.101 176.300 0.171 0.000 1.067 215 M CA 1.552 56.942 55.300 0.149 0.000 1.103 215 M CB -0.139 32.507 32.600 0.077 0.000 1.402 215 M HN 0.518 nan 8.290 nan 0.000 0.444 216 E N -1.325 118.977 120.200 0.169 0.000 2.046 216 E HA -0.230 4.122 4.350 0.002 0.000 0.190 216 E C 1.706 178.447 176.600 0.235 0.000 0.982 216 E CA 1.374 57.872 56.400 0.163 0.000 0.800 216 E CB -0.352 29.428 29.700 0.132 0.000 0.756 216 E HN 0.749 nan 8.360 nan 0.000 0.449 217 W N 0.685 122.032 121.300 0.078 0.000 2.338 217 W HA -0.310 4.351 4.660 0.002 0.000 0.304 217 W C 2.068 178.706 176.519 0.198 0.000 1.212 217 W CA 1.841 59.248 57.345 0.103 0.000 1.264 217 W CB -0.430 29.064 29.460 0.057 0.000 1.142 217 W HN 0.196 nan 8.180 nan 0.000 0.512 218 Y N 1.792 122.261 120.300 0.282 0.000 2.053 218 Y HA -0.307 4.244 4.550 0.002 0.000 0.277 218 Y C 2.388 178.309 175.900 0.035 0.000 1.159 218 Y CA 2.559 60.694 58.100 0.059 0.000 1.125 218 Y CB -1.267 37.200 38.460 0.013 0.000 0.969 218 Y HN 0.341 nan 8.280 nan 0.000 0.492 219 E N -0.380 119.871 120.200 0.085 0.000 2.230 219 E HA -0.095 4.256 4.350 0.002 0.000 0.192 219 E C 1.836 178.450 176.600 0.023 0.000 0.987 219 E CA 0.669 57.084 56.400 0.025 0.000 0.841 219 E CB 0.002 29.764 29.700 0.104 0.000 0.783 219 E HN 0.486 nan 8.360 nan 0.000 0.481 220 K N -0.173 120.235 120.400 0.013 0.000 2.242 220 K HA 0.064 4.385 4.320 0.002 0.000 0.200 220 K C 1.807 178.358 176.600 -0.082 0.000 1.050 220 K CA 0.645 56.924 56.287 -0.014 0.000 0.981 220 K CB 0.840 33.355 32.500 0.024 0.000 0.795 220 K HN -0.007 nan 8.250 nan 0.000 0.477 221 V N -0.103 119.688 119.914 -0.205 0.000 2.840 221 V HA -0.043 4.078 4.120 0.002 0.000 0.234 221 V C 1.603 177.436 176.094 -0.435 0.000 1.159 221 V CA 0.448 62.543 62.300 -0.342 0.000 1.194 221 V CB -0.371 31.187 31.823 -0.441 0.000 0.971 221 V HN 0.102 nan 8.190 nan 0.000 0.494 222 F N 1.238 120.621 119.950 -0.945 0.000 2.046 222 F HA -0.198 4.330 4.527 0.002 0.000 0.297 222 F C 2.140 177.786 175.800 -0.256 0.000 1.123 222 F CA 2.148 59.698 58.000 -0.750 0.000 1.199 222 F CB -0.239 38.123 39.000 -1.064 0.000 0.972 222 F HN 0.017 nan 8.300 nan 0.000 0.474 223 I N 0.527 121.069 120.570 -0.046 0.000 2.127 223 I HA -0.239 3.932 4.170 0.002 0.000 0.241 223 I C -0.616 175.405 176.117 -0.161 0.000 1.075 223 I CA 1.355 62.605 61.300 -0.083 0.000 1.334 223 I CB -1.843 36.210 38.000 0.089 0.000 1.040 223 I HN 0.153 nan 8.210 nan 0.000 0.405 224 P HA -0.113 nan 4.420 nan 0.000 0.217 224 P C 1.614 178.827 177.300 -0.146 0.000 1.150 224 P CA 1.567 64.599 63.100 -0.113 0.000 0.832 224 P CB -0.215 31.433 31.700 -0.087 0.000 0.787 225 T N -0.725 113.710 114.554 -0.198 0.000 2.867 225 T HA -0.051 4.300 4.350 0.002 0.000 0.268 225 T C 1.866 176.441 174.700 -0.208 0.000 1.057 225 T CA 0.914 62.908 62.100 -0.178 0.000 1.136 225 T CB -0.838 67.925 68.868 -0.174 0.000 0.874 225 T HN -0.109 nan 8.240 nan 0.000 0.466 226 V N 1.661 121.375 119.914 -0.334 0.000 2.358 226 V HA -0.109 4.012 4.120 0.002 0.000 0.246 226 V C 2.855 178.850 176.094 -0.165 0.000 1.047 226 V CA 1.589 63.712 62.300 -0.296 0.000 1.035 226 V CB -1.053 30.491 31.823 -0.465 0.000 0.658 226 V HN 0.509 nan 8.190 nan 0.000 0.452 227 A N -1.020 121.711 122.820 -0.149 0.000 1.969 227 A HA -0.232 4.089 4.320 0.002 0.000 0.218 227 A C 2.185 179.722 177.584 -0.079 0.000 1.169 227 A CA 1.604 53.583 52.037 -0.096 0.000 0.635 227 A CB -0.385 18.565 19.000 -0.083 0.000 0.810 227 A HN 0.507 nan 8.150 nan 0.000 0.445 228 Q N -0.613 119.139 119.800 -0.079 0.000 2.403 228 Q HA -0.011 4.330 4.340 0.002 0.000 0.203 228 Q C 1.837 177.811 176.000 -0.043 0.000 0.932 228 Q CA 0.295 56.064 55.803 -0.057 0.000 0.945 228 Q CB -0.019 28.686 28.738 -0.056 0.000 1.045 228 Q HN 0.562 nan 8.270 nan 0.000 0.511 229 R N -0.235 120.238 120.500 -0.046 0.000 2.105 229 R HA -0.087 4.255 4.340 0.002 0.000 0.239 229 R C 2.007 178.305 176.300 -0.003 0.000 1.135 229 R CA 1.890 57.974 56.100 -0.027 0.000 0.967 229 R CB -0.809 29.472 30.300 -0.033 0.000 0.861 229 R HN 0.325 nan 8.270 nan 0.000 0.442 230 G N -0.820 107.985 108.800 0.008 0.000 2.422 230 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 230 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 230 G C 1.471 176.379 174.900 0.012 0.000 1.140 230 G CA 0.609 45.725 45.100 0.026 0.000 0.775 230 G HN 0.463 nan 8.290 nan 0.000 0.545 231 A N 1.041 123.860 122.820 -0.002 0.000 1.929 231 A HA 0.428 4.749 4.320 0.002 0.000 0.216 231 A C 2.761 180.343 177.584 -0.002 0.000 1.176 231 A CA 1.814 53.849 52.037 -0.004 0.000 0.628 231 A CB -0.604 18.387 19.000 -0.015 0.000 0.816 231 A HN 0.646 nan 8.150 nan 0.000 0.444 232 A N 0.121 122.938 122.820 -0.005 0.000 1.933 232 A HA -0.084 4.237 4.320 0.002 0.000 0.218 232 A C 2.080 179.666 177.584 0.004 0.000 1.175 232 A CA 1.544 53.579 52.037 -0.003 0.000 0.628 232 A CB -0.582 18.415 19.000 -0.006 0.000 0.814 232 A HN 0.489 nan 8.150 nan 0.000 0.444 233 I N -0.485 120.090 120.570 0.008 0.000 2.202 233 I HA -0.238 3.934 4.170 0.002 0.000 0.242 233 I C 2.288 178.412 176.117 0.013 0.000 1.091 233 I CA 1.243 62.551 61.300 0.013 0.000 1.368 233 I CB -0.296 37.715 38.000 0.018 0.000 1.058 233 I HN 0.285 nan 8.210 nan 0.000 0.410 234 I N 0.449 121.027 120.570 0.013 0.000 2.208 234 I HA -0.331 3.840 4.170 0.002 0.000 0.245 234 I C 2.581 178.703 176.117 0.009 0.000 1.097 234 I CA 1.544 62.851 61.300 0.012 0.000 1.363 234 I CB -0.413 37.594 38.000 0.012 0.000 1.051 234 I HN 0.329 nan 8.210 nan 0.000 0.413 235 Q N 0.561 120.364 119.800 0.006 0.000 2.167 235 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 235 Q C 2.403 178.407 176.000 0.006 0.000 0.970 235 Q CA 1.507 57.312 55.803 0.004 0.000 0.855 235 Q CB -0.279 28.460 28.738 0.002 0.000 0.911 235 Q HN 0.585 nan 8.270 nan 0.000 0.438 236 A N 1.933 124.758 122.820 0.007 0.000 1.854 236 A HA -0.125 4.196 4.320 0.002 0.000 0.214 236 A C 2.015 179.604 177.584 0.009 0.000 1.192 236 A CA 1.105 53.147 52.037 0.008 0.000 0.611 236 A CB -0.189 18.816 19.000 0.009 0.000 0.832 236 A HN 0.220 nan 8.150 nan 0.000 0.442 237 R N -1.733 118.773 120.500 0.011 0.000 2.265 237 R HA 0.286 4.627 4.340 0.002 0.000 0.194 237 R C 1.216 177.522 176.300 0.011 0.000 0.931 237 R CA 0.557 56.664 56.100 0.012 0.000 1.032 237 R CB 0.059 30.368 30.300 0.015 0.000 0.980 237 R HN 0.704 nan 8.270 nan 0.000 0.497 238 G N 0.827 109.633 108.800 0.010 0.000 2.148 238 G HA2 -0.257 3.705 3.960 0.002 0.000 0.254 238 G HA3 -0.257 3.705 3.960 0.002 0.000 0.254 238 G C -0.008 174.898 174.900 0.010 0.000 0.981 238 G CA 0.173 45.279 45.100 0.009 0.000 0.670 238 G HN 0.653 nan 8.290 nan 0.000 0.528 239 A N -1.039 121.789 122.820 0.014 0.000 2.612 239 A HA 0.945 5.266 4.320 0.002 0.000 0.293 239 A C 0.210 177.808 177.584 0.023 0.000 1.075 239 A CA 0.633 52.681 52.037 0.018 0.000 0.680 239 A CB 0.657 19.668 19.000 0.018 0.000 1.279 239 A HN 1.821 nan 8.150 nan 0.000 0.411 240 S N 0.216 115.933 115.700 0.028 0.000 2.661 240 S HA 0.478 4.949 4.470 0.002 0.000 0.265 240 S C 0.679 175.301 174.600 0.037 0.000 1.225 240 S CA 0.219 58.440 58.200 0.034 0.000 0.986 240 S CB 0.747 63.971 63.200 0.040 0.000 1.008 240 S HN 1.903 nan 8.310 nan 0.000 0.565 241 S N -0.119 115.605 115.700 0.039 0.000 4.175 241 S HA 0.396 4.867 4.470 0.002 0.000 0.193 241 S C 1.044 175.668 174.600 0.040 0.000 1.373 241 S CA -0.391 57.831 58.200 0.037 0.000 0.908 241 S CB -0.748 62.473 63.200 0.035 0.000 1.547 241 S HN 0.932 nan 8.310 nan 0.000 0.440 242 A N 2.952 125.801 122.820 0.048 0.000 1.873 242 A HA 0.229 4.550 4.320 0.002 0.000 0.215 242 A C 2.433 180.052 177.584 0.058 0.000 1.186 242 A CA 1.312 53.384 52.037 0.059 0.000 0.616 242 A CB -1.353 17.694 19.000 0.078 0.000 0.823 242 A HN 1.058 nan 8.150 nan 0.000 0.442 243 A N 0.308 123.162 122.820 0.058 0.000 1.898 243 A HA -0.085 4.236 4.320 0.002 0.000 0.216 243 A C 2.508 180.115 177.584 0.038 0.000 1.181 243 A CA 2.381 54.449 52.037 0.052 0.000 0.620 243 A CB -0.962 18.066 19.000 0.047 0.000 0.819 243 A HN 0.985 nan 8.150 nan 0.000 0.442 244 S N -0.134 115.585 115.700 0.032 0.000 2.428 244 S HA 0.170 4.641 4.470 0.002 0.000 0.230 244 S C 1.993 176.603 174.600 0.017 0.000 1.014 244 S CA 1.089 59.304 58.200 0.025 0.000 0.957 244 S CB -0.435 62.780 63.200 0.024 0.000 0.784 244 S HN 0.801 nan 8.310 nan 0.000 0.499 245 A N 2.063 124.891 122.820 0.012 0.000 1.897 245 A HA 0.447 4.768 4.320 0.002 0.000 0.215 245 A C 2.525 180.109 177.584 0.000 0.000 1.181 245 A CA 1.360 53.391 52.037 -0.009 0.000 0.620 245 A CB -1.418 17.575 19.000 -0.010 0.000 0.821 245 A HN 0.792 nan 8.150 nan 0.000 0.443 246 A N 0.524 123.356 122.820 0.021 0.000 1.908 246 A HA -0.248 4.073 4.320 0.002 0.000 0.218 246 A C 1.948 179.544 177.584 0.020 0.000 1.181 246 A CA 2.205 54.258 52.037 0.026 0.000 0.627 246 A CB -0.832 18.195 19.000 0.045 0.000 0.818 246 A HN 0.639 nan 8.150 nan 0.000 0.445 247 N N 0.221 118.934 118.700 0.022 0.000 2.069 247 N HA -0.119 4.622 4.740 0.002 0.000 0.191 247 N C 1.734 177.259 175.510 0.024 0.000 1.031 247 N CA 2.159 55.222 53.050 0.022 0.000 0.852 247 N CB -0.378 38.124 38.487 0.024 0.000 1.018 247 N HN 0.361 nan 8.380 nan 0.000 0.423 248 A N 0.043 122.875 122.820 0.021 0.000 1.933 248 A HA 0.049 4.370 4.320 0.002 0.000 0.218 248 A C 2.318 179.924 177.584 0.038 0.000 1.175 248 A CA 1.879 53.932 52.037 0.026 0.000 0.628 248 A CB -1.182 17.821 19.000 0.005 0.000 0.814 248 A HN 0.476 nan 8.150 nan 0.000 0.444 249 A N -0.254 122.575 122.820 0.015 0.000 1.930 249 A HA -0.012 4.309 4.320 0.002 0.000 0.217 249 A C 2.098 179.717 177.584 0.057 0.000 1.175 249 A CA 1.367 53.413 52.037 0.015 0.000 0.627 249 A CB -0.538 18.456 19.000 -0.010 0.000 0.815 249 A HN 0.471 nan 8.150 nan 0.000 0.443 250 I N -0.109 120.480 120.570 0.033 0.000 2.179 250 I HA -0.282 3.889 4.170 0.002 0.000 0.242 250 I C 2.475 178.617 176.117 0.041 0.000 1.088 250 I CA 1.721 63.032 61.300 0.018 0.000 1.357 250 I CB -0.354 37.644 38.000 -0.004 0.000 1.051 250 I HN 0.432 nan 8.210 nan 0.000 0.409 251 E N -0.505 119.726 120.200 0.051 0.000 2.110 251 E HA -0.275 4.076 4.350 0.002 0.000 0.193 251 E C 2.089 178.737 176.600 0.079 0.000 0.988 251 E CA 0.998 57.427 56.400 0.050 0.000 0.804 251 E CB -0.319 29.403 29.700 0.037 0.000 0.745 251 E HN 0.556 nan 8.360 nan 0.000 0.458 252 H N 1.471 120.546 119.070 0.010 0.000 2.290 252 H HA -0.136 4.421 4.556 0.002 0.000 0.298 252 H C 2.044 177.459 175.328 0.146 0.000 1.087 252 H CA 1.405 57.469 56.048 0.027 0.000 1.291 252 H CB 0.075 29.843 29.762 0.010 0.000 1.369 252 H HN 0.085 nan 8.280 nan 0.000 0.492 253 I N 1.000 121.787 120.570 0.362 0.000 2.179 253 I HA -0.247 3.924 4.170 0.002 0.000 0.242 253 I C 2.917 179.111 176.117 0.128 0.000 1.088 253 I CA 1.089 62.564 61.300 0.292 0.000 1.357 253 I CB -1.032 37.029 38.000 0.102 0.000 1.051 253 I HN 0.276 nan 8.210 nan 0.000 0.409 254 R N 1.100 121.630 120.500 0.050 0.000 2.082 254 R HA -0.210 4.131 4.340 0.002 0.000 0.234 254 R C 1.863 178.196 176.300 0.055 0.000 1.136 254 R CA 2.217 58.322 56.100 0.009 0.000 0.935 254 R CB -0.171 30.125 30.300 -0.006 0.000 0.842 254 R HN 0.292 nan 8.270 nan 0.000 0.430 255 D N -0.684 119.753 120.400 0.062 0.000 2.218 255 D HA -0.191 4.450 4.640 0.002 0.000 0.204 255 D C 1.430 177.819 176.300 0.147 0.000 0.976 255 D CA 0.797 54.834 54.000 0.062 0.000 0.853 255 D CB -0.347 40.456 40.800 0.004 0.000 0.939 255 D HN 0.404 nan 8.370 nan 0.000 0.481 256 W N 1.943 123.209 121.300 -0.056 0.000 2.441 256 W HA 0.139 4.799 4.660 0.001 0.000 0.302 256 W C 2.255 178.809 176.519 0.058 0.000 1.191 256 W CA 1.425 58.770 57.345 -0.001 0.000 1.327 256 W CB -0.774 28.677 29.460 -0.015 0.000 1.128 256 W HN -0.055 nan 8.180 nan 0.000 0.522 257 A N 0.527 123.433 122.820 0.144 0.000 1.873 257 A HA -0.092 4.229 4.320 0.002 0.000 0.215 257 A C 2.228 179.833 177.584 0.035 0.000 1.186 257 A CA 2.095 54.138 52.037 0.010 0.000 0.616 257 A CB -0.833 18.151 19.000 -0.028 0.000 0.823 257 A HN 0.323 nan 8.150 nan 0.000 0.442 258 L N -2.224 119.026 121.223 0.043 0.000 2.194 258 L HA 0.463 4.804 4.340 0.002 0.000 0.197 258 L C 1.264 178.168 176.870 0.056 0.000 1.106 258 L CA 0.564 55.424 54.840 0.033 0.000 0.785 258 L CB -0.932 41.134 42.059 0.013 0.000 0.960 258 L HN 0.558 nan 8.230 nan 0.000 0.465 259 G N -0.446 108.395 108.800 0.068 0.000 2.350 259 G HA2 0.223 4.184 3.960 0.002 0.000 0.305 259 G HA3 0.223 4.184 3.960 0.002 0.000 0.305 259 G C -0.837 174.101 174.900 0.063 0.000 1.479 259 G CA -0.330 44.818 45.100 0.081 0.000 0.949 259 G HN 0.169 nan 8.290 nan 0.000 0.651 260 T N 0.035 114.629 114.554 0.067 0.000 2.874 260 T HA 0.750 5.101 4.350 0.002 0.000 0.281 260 T C -2.120 172.606 174.700 0.044 0.000 0.994 260 T CA -1.147 60.985 62.100 0.054 0.000 1.015 260 T CB 1.410 70.322 68.868 0.073 0.000 1.028 260 T HN 0.447 nan 8.240 nan 0.000 0.523 261 P HA 0.273 nan 4.420 nan 0.000 0.272 261 P C -0.082 177.231 177.300 0.021 0.000 1.240 261 P CA -0.544 62.567 63.100 0.018 0.000 0.791 261 P CB 0.323 32.024 31.700 0.003 0.000 0.978 262 E N 0.269 120.478 120.200 0.016 0.000 2.384 262 E HA 0.249 4.600 4.350 0.002 0.000 0.266 262 E C 1.375 177.978 176.600 0.004 0.000 1.012 262 E CA 1.175 57.586 56.400 0.018 0.000 0.901 262 E CB 0.078 29.785 29.700 0.013 0.000 0.967 262 E HN 0.760 nan 8.360 nan 0.000 0.435 263 G N 3.280 112.089 108.800 0.016 0.000 2.179 263 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 263 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 263 G C 0.258 175.114 174.900 -0.074 0.000 0.977 263 G CA 0.520 45.612 45.100 -0.013 0.000 0.641 263 G HN 0.546 nan 8.290 nan 0.000 0.533 264 D N -0.917 119.452 120.400 -0.052 0.000 2.533 264 D HA 0.762 5.403 4.640 0.002 0.000 0.247 264 D C -0.238 176.073 176.300 0.018 0.000 1.056 264 D CA -0.215 53.699 54.000 -0.143 0.000 1.054 264 D CB 1.357 42.094 40.800 -0.104 0.000 1.400 264 D HN 0.473 nan 8.370 nan 0.000 0.533 265 W N 0.526 121.846 121.300 0.033 0.000 3.042 265 W HA 0.639 5.300 4.660 0.002 0.000 0.342 265 W C -1.476 175.042 176.519 -0.002 0.000 1.240 265 W CA -1.074 56.274 57.345 0.005 0.000 1.166 265 W CB -0.115 29.344 29.460 -0.002 0.000 1.469 265 W HN 0.261 nan 8.180 nan 0.000 0.579 266 V N -1.064 119.006 119.914 0.260 0.000 3.113 266 V HA 0.844 4.965 4.120 0.002 0.000 0.316 266 V C -0.540 175.458 176.094 -0.159 0.000 1.125 266 V CA -1.161 61.086 62.300 -0.088 0.000 1.026 266 V CB 1.354 33.025 31.823 -0.254 0.000 1.080 266 V HN 0.655 nan 8.190 nan 0.000 0.444 267 S N 2.465 117.901 115.700 -0.440 0.000 2.462 267 S HA 0.842 5.313 4.470 0.002 0.000 0.294 267 S C -0.436 174.005 174.600 -0.265 0.000 1.144 267 S CA -0.508 57.544 58.200 -0.248 0.000 1.088 267 S CB 0.731 63.868 63.200 -0.105 0.000 1.009 267 S HN 0.730 nan 8.310 nan 0.000 0.484 268 M N 2.192 121.644 119.600 -0.246 0.000 2.484 268 M HA 0.555 5.037 4.480 0.002 0.000 0.289 268 M C -0.858 175.347 176.300 -0.159 0.000 1.206 268 M CA -0.680 54.480 55.300 -0.233 0.000 0.892 268 M CB 2.215 34.518 32.600 -0.494 0.000 1.712 268 M HN 0.594 nan 8.290 nan 0.000 0.462 269 A N 2.253 125.019 122.820 -0.091 0.000 2.269 269 A HA 0.743 5.064 4.320 0.002 0.000 0.302 269 A C -0.376 177.197 177.584 -0.017 0.000 1.266 269 A CA -0.573 51.438 52.037 -0.044 0.000 0.894 269 A CB 0.099 19.074 19.000 -0.041 0.000 1.147 269 A HN 0.810 nan 8.150 nan 0.000 0.537 270 V N -0.121 119.848 119.914 0.092 0.000 3.126 270 V HA 0.800 4.921 4.120 0.002 0.000 0.314 270 V C -3.105 173.129 176.094 0.235 0.000 1.138 270 V CA -2.962 59.388 62.300 0.084 0.000 1.034 270 V CB 1.816 33.600 31.823 -0.065 0.000 1.075 270 V HN 0.546 nan 8.190 nan 0.000 0.442 271 P HA 0.206 nan 4.420 nan 0.000 0.271 271 P C -0.048 177.365 177.300 0.188 0.000 1.233 271 P CA 0.437 63.626 63.100 0.148 0.000 0.764 271 P CB 0.692 32.318 31.700 -0.124 0.000 0.825 272 S N 3.148 119.016 115.700 0.279 0.000 2.549 272 S HA -0.010 4.461 4.470 0.002 0.000 0.286 272 S C 0.619 175.296 174.600 0.129 0.000 1.314 272 S CA 0.242 58.612 58.200 0.284 0.000 1.062 272 S CB -0.136 63.235 63.200 0.284 0.000 0.865 272 S HN 0.383 nan 8.310 nan 0.000 0.498 273 Q N 2.712 122.547 119.800 0.059 0.000 2.141 273 Q HA 0.327 4.669 4.340 0.002 0.000 0.248 273 Q C 1.002 177.007 176.000 0.007 0.000 0.834 273 Q CA 0.324 56.137 55.803 0.015 0.000 1.096 273 Q CB 0.627 29.348 28.738 -0.029 0.000 1.189 273 Q HN 1.155 nan 8.270 nan 0.000 0.471 274 G N 0.344 109.171 108.800 0.045 0.000 2.176 274 G HA2 -0.260 3.701 3.960 0.002 0.000 0.232 274 G HA3 -0.260 3.701 3.960 0.002 0.000 0.232 274 G C 0.118 175.048 174.900 0.050 0.000 0.986 274 G CA 0.002 45.126 45.100 0.040 0.000 0.643 274 G HN 0.379 nan 8.290 nan 0.000 0.522 278 G N 1.160 110.035 108.800 0.125 0.000 2.137 278 G HA2 -0.305 3.656 3.960 0.002 0.000 0.237 278 G HA3 -0.305 3.656 3.960 0.002 0.000 0.237 278 G C -0.191 174.728 174.900 0.032 0.000 1.002 278 G CA 0.141 45.274 45.100 0.055 0.000 0.702 278 G HN 0.230 nan 8.290 nan 0.000 0.515 279 I N 2.251 122.860 120.570 0.065 0.000 2.395 279 I HA 0.348 4.519 4.170 0.002 0.000 0.289 279 I C -1.584 174.523 176.117 -0.017 0.000 1.023 279 I CA -2.382 58.875 61.300 -0.072 0.000 1.350 279 I CB 1.012 38.842 38.000 -0.283 0.000 1.409 279 I HN -0.136 nan 8.210 nan 0.000 0.507 280 P HA -0.069 nan 4.420 nan 0.000 0.260 280 P C -0.518 176.808 177.300 0.045 0.000 1.172 280 P CA 0.208 63.310 63.100 0.003 0.000 0.760 280 P CB 0.130 31.831 31.700 0.001 0.000 0.773 281 E N 1.858 122.090 120.200 0.054 0.000 2.467 281 E HA 0.103 4.454 4.350 0.002 0.000 0.264 281 E C 1.445 178.107 176.600 0.104 0.000 1.020 281 E CA 1.070 57.517 56.400 0.078 0.000 0.945 281 E CB -0.097 29.638 29.700 0.057 0.000 0.942 281 E HN 0.751 nan 8.360 nan 0.000 0.449 282 G N 2.309 111.197 108.800 0.147 0.000 2.420 282 G HA2 -0.309 3.652 3.960 0.002 0.000 0.221 282 G HA3 -0.309 3.652 3.960 0.002 0.000 0.221 282 G C 0.547 175.600 174.900 0.255 0.000 1.117 282 G CA 0.143 45.369 45.100 0.211 0.000 0.657 282 G HN 0.692 nan 8.290 nan 0.000 0.512 283 I N 0.559 121.241 120.570 0.187 0.000 2.754 283 I HA 0.591 4.762 4.170 0.002 0.000 0.285 283 I C 0.591 176.869 176.117 0.270 0.000 1.166 283 I CA -0.895 60.523 61.300 0.197 0.000 1.417 283 I CB 1.086 39.181 38.000 0.158 0.000 1.382 283 I HN -0.020 nan 8.210 nan 0.000 0.588 284 V N 6.685 126.754 119.914 0.259 0.000 2.427 284 V HA 0.190 4.311 4.120 0.002 0.000 0.268 284 V C -0.460 175.779 176.094 0.241 0.000 1.046 284 V CA 0.116 62.570 62.300 0.256 0.000 0.970 284 V CB -0.079 31.873 31.823 0.215 0.000 1.001 284 V HN 0.640 nan 8.190 nan 0.000 0.476 285 Y N 3.401 123.758 120.300 0.093 0.000 2.492 285 Y HA 0.483 5.034 4.550 0.002 0.000 0.346 285 Y C 0.235 176.034 175.900 -0.168 0.000 0.997 285 Y CA -0.535 57.529 58.100 -0.060 0.000 1.025 285 Y CB 2.221 40.600 38.460 -0.135 0.000 1.263 285 Y HN 0.514 nan 8.280 nan 0.000 0.454 286 S N 5.209 120.546 115.700 -0.605 0.000 2.474 286 S HA 0.578 5.049 4.470 0.002 0.000 0.276 286 S C -1.201 173.103 174.600 -0.493 0.000 1.227 286 S CA -0.054 57.908 58.200 -0.398 0.000 1.050 286 S CB -0.436 62.557 63.200 -0.344 0.000 0.939 286 S HN 0.459 nan 8.310 nan 0.000 0.490 287 F N 4.533 124.374 119.950 -0.182 0.000 2.631 287 F HA 0.586 5.114 4.527 0.002 0.000 0.328 287 F C -2.147 173.329 175.800 -0.539 0.000 1.067 287 F CA -2.283 55.494 58.000 -0.372 0.000 0.969 287 F CB 1.602 40.526 39.000 -0.126 0.000 1.332 287 F HN 0.351 nan 8.300 nan 0.000 0.490 288 P HA 0.295 nan 4.420 nan 0.000 0.282 288 P C -1.190 175.866 177.300 -0.407 0.000 1.274 288 P CA -0.155 62.565 63.100 -0.634 0.000 0.770 288 P CB 1.230 32.180 31.700 -1.249 0.000 0.867 289 V N 1.065 120.843 119.914 -0.228 0.000 2.962 289 V HA 0.884 5.005 4.120 0.002 0.000 0.313 289 V C -0.340 175.766 176.094 0.021 0.000 1.099 289 V CA -0.763 61.472 62.300 -0.108 0.000 0.971 289 V CB 1.942 33.682 31.823 -0.138 0.000 1.028 289 V HN 0.633 nan 8.190 nan 0.000 0.430 290 T N 0.799 115.393 114.554 0.067 0.000 2.932 290 T HA 0.966 5.317 4.350 0.002 0.000 0.289 290 T C -0.191 174.575 174.700 0.112 0.000 1.039 290 T CA -0.185 61.984 62.100 0.114 0.000 1.024 290 T CB 1.701 70.648 68.868 0.133 0.000 1.090 290 T HN 2.224 nan 8.240 nan 0.000 0.496 291 A N 1.330 124.221 122.820 0.117 0.000 2.587 291 A HA 0.853 5.174 4.320 0.002 0.000 0.293 291 A C -1.030 176.633 177.584 0.132 0.000 1.087 291 A CA -0.927 51.206 52.037 0.160 0.000 0.692 291 A CB 1.866 21.001 19.000 0.225 0.000 1.291 291 A HN 0.891 nan 8.150 nan 0.000 0.407 292 K N 1.695 122.177 120.400 0.138 0.000 2.619 292 K HA 0.298 4.619 4.320 0.002 0.000 0.251 292 K C -1.341 175.313 176.600 0.090 0.000 0.987 292 K CA -0.316 56.028 56.287 0.094 0.000 0.844 292 K CB 0.999 33.538 32.500 0.066 0.000 1.237 292 K HN 0.778 nan 8.250 nan 0.000 0.447 293 D N 3.323 123.766 120.400 0.073 0.000 2.686 293 D HA -0.216 4.425 4.640 0.002 0.000 0.235 293 D C 0.718 177.040 176.300 0.037 0.000 1.160 293 D CA 2.006 56.032 54.000 0.044 0.000 0.645 293 D CB -1.031 39.784 40.800 0.025 0.000 1.039 293 D HN 1.109 nan 8.370 nan 0.000 0.423 294 G N -1.689 107.151 108.800 0.067 0.000 2.234 294 G HA2 -0.053 3.908 3.960 0.002 0.000 0.235 294 G HA3 -0.053 3.908 3.960 0.002 0.000 0.235 294 G C 0.332 175.337 174.900 0.175 0.000 0.997 294 G CA 0.432 45.528 45.100 -0.007 0.000 0.623 294 G HN 1.246 nan 8.290 nan 0.000 0.514 295 A N -0.334 122.601 122.820 0.192 0.000 2.355 295 A HA 0.918 5.239 4.320 0.002 0.000 0.324 295 A C -0.474 177.233 177.584 0.205 0.000 1.117 295 A CA -0.253 51.886 52.037 0.170 0.000 0.785 295 A CB 1.017 20.020 19.000 0.004 0.000 1.254 295 A HN 1.621 nan 8.150 nan 0.000 0.453 296 Y N -0.465 119.906 120.300 0.120 0.000 2.587 296 Y HA 0.935 5.486 4.550 0.002 0.000 0.337 296 Y C -0.319 175.559 175.900 -0.036 0.000 1.065 296 Y CA -1.565 56.533 58.100 -0.004 0.000 1.126 296 Y CB 1.231 39.584 38.460 -0.177 0.000 1.279 296 Y HN 0.667 nan 8.280 nan 0.000 0.489 297 R N 0.732 121.333 120.500 0.168 0.000 2.604 297 R HA 0.586 4.927 4.340 0.002 0.000 0.281 297 R C -2.066 174.263 176.300 0.049 0.000 1.020 297 R CA -0.879 55.255 56.100 0.057 0.000 0.899 297 R CB 1.827 32.134 30.300 0.012 0.000 1.205 297 R HN 0.764 nan 8.270 nan 0.000 0.450 298 V N 4.109 124.011 119.914 -0.020 0.000 2.673 298 V HA 0.089 4.210 4.120 0.002 0.000 0.303 298 V C 0.155 176.194 176.094 -0.092 0.000 1.046 298 V CA -0.373 61.861 62.300 -0.111 0.000 1.126 298 V CB 1.277 32.927 31.823 -0.289 0.000 0.934 298 V HN 0.505 nan 8.190 nan 0.000 0.487 299 V N 5.842 125.674 119.914 -0.137 0.000 2.370 299 V HA 0.154 4.275 4.120 0.002 0.000 0.257 299 V C 0.567 176.663 176.094 0.004 0.000 1.064 299 V CA 0.017 62.225 62.300 -0.153 0.000 0.975 299 V CB -0.293 31.269 31.823 -0.434 0.000 1.067 299 V HN 0.885 nan 8.190 nan 0.000 0.485 300 E N 2.847 123.034 120.200 -0.022 0.000 2.250 300 E HA 0.575 4.927 4.350 0.002 0.000 0.265 300 E C 1.061 177.626 176.600 -0.059 0.000 1.033 300 E CA 0.060 56.409 56.400 -0.085 0.000 0.888 300 E CB 1.598 31.185 29.700 -0.187 0.000 1.151 300 E HN 0.817 nan 8.360 nan 0.000 0.412 301 G N 1.054 109.759 108.800 -0.157 0.000 2.136 301 G HA2 -0.252 3.709 3.960 0.002 0.000 0.242 301 G HA3 -0.252 3.709 3.960 0.002 0.000 0.242 301 G C 0.115 175.060 174.900 0.075 0.000 0.989 301 G CA -0.073 44.998 45.100 -0.049 0.000 0.682 301 G HN 0.292 nan 8.290 nan 0.000 0.522 302 L N 0.167 121.525 121.223 0.224 0.000 2.453 302 L HA 0.368 4.709 4.340 0.002 0.000 0.261 302 L C 0.986 178.010 176.870 0.257 0.000 1.179 302 L CA -0.384 54.551 54.840 0.158 0.000 0.813 302 L CB 0.588 42.672 42.059 0.042 0.000 1.110 302 L HN 0.179 nan 8.230 nan 0.000 0.466 303 E N 2.259 122.611 120.200 0.253 0.000 2.223 303 E HA 0.178 4.530 4.350 0.002 0.000 0.282 303 E C -0.792 175.984 176.600 0.292 0.000 1.046 303 E CA -0.521 56.029 56.400 0.250 0.000 0.857 303 E CB 0.929 30.758 29.700 0.215 0.000 1.055 303 E HN 0.213 nan 8.360 nan 0.000 0.409 304 I N 5.092 125.783 120.570 0.201 0.000 2.287 304 I HA 0.039 4.210 4.170 0.002 0.000 0.290 304 I C 0.479 176.590 176.117 -0.010 0.000 1.069 304 I CA -0.818 60.545 61.300 0.105 0.000 1.237 304 I CB -0.580 37.461 38.000 0.069 0.000 1.418 304 I HN 0.475 nan 8.210 nan 0.000 0.481 305 N N 5.757 124.391 118.700 -0.111 0.000 2.290 305 N HA -0.006 4.735 4.740 0.002 0.000 0.269 305 N C 0.960 176.400 175.510 -0.116 0.000 1.295 305 N CA -0.167 52.796 53.050 -0.145 0.000 0.932 305 N CB 0.503 38.829 38.487 -0.268 0.000 1.128 305 N HN 0.570 nan 8.380 nan 0.000 0.532 306 E N -0.893 119.258 120.200 -0.081 0.000 2.107 306 E HA -0.203 4.148 4.350 0.002 0.000 0.191 306 E C 1.565 178.137 176.600 -0.046 0.000 0.982 306 E CA 0.563 56.929 56.400 -0.057 0.000 0.809 306 E CB -0.350 29.330 29.700 -0.033 0.000 0.756 306 E HN 0.572 nan 8.360 nan 0.000 0.459 307 F N 2.015 121.864 119.950 -0.167 0.000 2.126 307 F HA -0.110 4.418 4.527 0.002 0.000 0.299 307 F C 2.230 177.867 175.800 -0.272 0.000 1.096 307 F CA 1.852 59.766 58.000 -0.143 0.000 1.255 307 F CB -0.563 38.447 39.000 0.018 0.000 0.997 307 F HN 0.127 nan 8.300 nan 0.000 0.479 308 A N 1.608 124.455 122.820 0.045 0.000 1.877 308 A HA -0.186 4.135 4.320 0.002 0.000 0.216 308 A C 2.337 179.640 177.584 -0.468 0.000 1.186 308 A CA 1.781 53.653 52.037 -0.275 0.000 0.620 308 A CB -0.803 18.241 19.000 0.073 0.000 0.822 308 A HN 0.569 nan 8.150 nan 0.000 0.443 309 R N -0.213 120.118 120.500 -0.283 0.000 2.091 309 R HA -0.156 4.185 4.340 0.002 0.000 0.238 309 R C 2.098 178.237 176.300 -0.269 0.000 1.136 309 R CA 1.597 57.545 56.100 -0.252 0.000 0.959 309 R CB -0.531 29.677 30.300 -0.153 0.000 0.856 309 R HN 0.385 nan 8.270 nan 0.000 0.437 310 K N 1.367 121.595 120.400 -0.286 0.000 2.020 310 K HA -0.155 4.166 4.320 0.002 0.000 0.212 310 K C 2.257 178.670 176.600 -0.312 0.000 1.050 310 K CA 1.862 57.987 56.287 -0.270 0.000 0.929 310 K CB -0.048 32.276 32.500 -0.292 0.000 0.714 310 K HN 0.158 nan 8.250 nan 0.000 0.443 311 R N -0.353 119.851 120.500 -0.493 0.000 2.096 311 R HA -0.062 4.279 4.340 0.002 0.000 0.235 311 R C 2.404 178.543 176.300 -0.267 0.000 1.127 311 R CA 1.918 57.735 56.100 -0.472 0.000 0.968 311 R CB -0.318 29.478 30.300 -0.839 0.000 0.861 311 R HN 0.270 nan 8.270 nan 0.000 0.440 312 M N 0.255 119.676 119.600 -0.298 0.000 2.175 312 M HA -0.120 4.362 4.480 0.002 0.000 0.264 312 M C 1.848 178.133 176.300 -0.026 0.000 1.063 312 M CA 1.281 56.517 55.300 -0.106 0.000 1.119 312 M CB -0.085 32.355 32.600 -0.265 0.000 1.377 312 M HN -0.010 nan 8.290 nan 0.000 0.415 313 E N 0.928 121.065 120.200 -0.106 0.000 2.058 313 E HA -0.147 4.204 4.350 0.002 0.000 0.194 313 E C 1.999 178.575 176.600 -0.040 0.000 0.997 313 E CA 1.331 57.685 56.400 -0.076 0.000 0.801 313 E CB -0.445 29.195 29.700 -0.100 0.000 0.746 313 E HN 0.560 nan 8.360 nan 0.000 0.450 314 I N 0.453 120.988 120.570 -0.059 0.000 2.163 314 I HA -0.286 3.886 4.170 0.002 0.000 0.243 314 I C 2.589 178.709 176.117 0.004 0.000 1.085 314 I CA 1.591 62.866 61.300 -0.043 0.000 1.347 314 I CB -0.471 37.484 38.000 -0.075 0.000 1.044 314 I HN 0.145 nan 8.210 nan 0.000 0.408 315 T N 0.066 114.647 114.554 0.045 0.000 2.896 315 T HA 0.004 4.355 4.350 0.002 0.000 0.263 315 T C 1.901 176.708 174.700 0.179 0.000 1.050 315 T CA 1.204 63.360 62.100 0.094 0.000 1.140 315 T CB -0.034 68.890 68.868 0.093 0.000 0.877 315 T HN 0.425 nan 8.240 nan 0.000 0.457 316 A N 1.018 123.972 122.820 0.223 0.000 1.902 316 A HA -0.108 4.213 4.320 0.002 0.000 0.217 316 A C 2.358 179.982 177.584 0.066 0.000 1.181 316 A CA 1.430 53.556 52.037 0.148 0.000 0.623 316 A CB -0.670 18.300 19.000 -0.050 0.000 0.818 316 A HN 0.405 nan 8.150 nan 0.000 0.443 317 Q N -0.412 119.407 119.800 0.033 0.000 2.030 317 Q HA -0.211 4.131 4.340 0.002 0.000 0.204 317 Q C 2.041 178.053 176.000 0.019 0.000 0.986 317 Q CA 2.117 57.928 55.803 0.012 0.000 0.843 317 Q CB -0.506 28.228 28.738 -0.007 0.000 0.904 317 Q HN 0.745 nan 8.270 nan 0.000 0.420 318 E N 0.342 120.555 120.200 0.023 0.000 2.070 318 E HA -0.151 4.200 4.350 0.002 0.000 0.197 318 E C 2.137 178.754 176.600 0.027 0.000 1.004 318 E CA 1.210 57.620 56.400 0.017 0.000 0.805 318 E CB -0.449 29.258 29.700 0.011 0.000 0.744 318 E HN 0.329 nan 8.360 nan 0.000 0.451 319 L N -0.143 121.113 121.223 0.056 0.000 2.012 319 L HA -0.210 4.132 4.340 0.002 0.000 0.210 319 L C 2.656 179.555 176.870 0.047 0.000 1.073 319 L CA 1.152 56.031 54.840 0.065 0.000 0.748 319 L CB -0.512 41.624 42.059 0.129 0.000 0.891 319 L HN 0.245 nan 8.230 nan 0.000 0.431 320 L N -0.290 120.960 121.223 0.044 0.000 2.013 320 L HA -0.302 4.039 4.340 0.002 0.000 0.212 320 L C 2.389 179.267 176.870 0.014 0.000 1.073 320 L CA 1.473 56.328 54.840 0.026 0.000 0.753 320 L CB -0.659 41.410 42.059 0.017 0.000 0.890 320 L HN 0.375 nan 8.230 nan 0.000 0.432 321 D N -0.059 120.348 120.400 0.010 0.000 2.103 321 D HA -0.229 4.412 4.640 0.002 0.000 0.190 321 D C 2.018 178.319 176.300 0.001 0.000 0.997 321 D CA 1.541 55.542 54.000 0.003 0.000 0.833 321 D CB -0.331 40.469 40.800 -0.000 0.000 0.961 321 D HN 0.457 nan 8.370 nan 0.000 0.447 322 E N 0.200 120.402 120.200 0.002 0.000 2.110 322 E HA -0.179 4.172 4.350 0.002 0.000 0.193 322 E C 2.154 178.750 176.600 -0.007 0.000 0.988 322 E CA 0.535 56.933 56.400 -0.004 0.000 0.804 322 E CB -0.250 29.447 29.700 -0.006 0.000 0.745 322 E HN 0.300 nan 8.360 nan 0.000 0.458 323 M N 1.422 121.021 119.600 -0.002 0.000 2.082 323 M HA -0.279 4.202 4.480 0.002 0.000 0.258 323 M C 2.331 178.623 176.300 -0.013 0.000 1.071 323 M CA 1.858 57.153 55.300 -0.009 0.000 1.103 323 M CB -0.072 32.531 32.600 0.005 0.000 1.307 323 M HN -0.001 nan 8.290 nan 0.000 0.409 324 E N -0.213 119.983 120.200 -0.006 0.000 2.048 324 E HA -0.346 4.005 4.350 0.002 0.000 0.202 324 E C 2.066 178.661 176.600 -0.008 0.000 1.021 324 E CA 2.304 58.700 56.400 -0.006 0.000 0.825 324 E CB -0.322 29.376 29.700 -0.003 0.000 0.756 324 E HN 0.691 nan 8.360 nan 0.000 0.454 325 Q N -0.190 119.606 119.800 -0.007 0.000 2.112 325 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 325 Q C 2.220 178.215 176.000 -0.008 0.000 0.987 325 Q CA 1.760 57.559 55.803 -0.006 0.000 0.858 325 Q CB 0.085 28.819 28.738 -0.005 0.000 0.905 325 Q HN 0.218 nan 8.270 nan 0.000 0.420 326 V N 0.416 120.322 119.914 -0.013 0.000 2.358 326 V HA -0.244 3.877 4.120 0.002 0.000 0.246 326 V C 2.130 178.213 176.094 -0.019 0.000 1.047 326 V CA 1.785 64.075 62.300 -0.017 0.000 1.035 326 V CB -0.364 31.442 31.823 -0.029 0.000 0.658 326 V HN 0.299 nan 8.190 nan 0.000 0.452 327 K N -0.011 120.377 120.400 -0.021 0.000 2.032 327 K HA -0.213 4.108 4.320 0.002 0.000 0.209 327 K C 2.281 178.874 176.600 -0.011 0.000 1.048 327 K CA 1.622 57.898 56.287 -0.018 0.000 0.927 327 K CB -0.508 31.983 32.500 -0.016 0.000 0.712 327 K HN 0.466 nan 8.250 nan 0.000 0.441 328 A N 1.016 123.830 122.820 -0.009 0.000 1.927 328 A HA -0.202 4.120 4.320 0.002 0.000 0.220 328 A C 1.886 179.468 177.584 -0.004 0.000 1.185 328 A CA 1.629 53.662 52.037 -0.005 0.000 0.639 328 A CB -0.766 18.232 19.000 -0.004 0.000 0.820 328 A HN 0.293 nan 8.150 nan 0.000 0.451 329 L N -0.500 120.721 121.223 -0.004 0.000 2.650 329 L HA 0.166 4.507 4.340 0.002 0.000 0.235 329 L C 1.458 178.327 176.870 -0.001 0.000 1.149 329 L CA 0.265 55.105 54.840 -0.000 0.000 0.887 329 L CB -0.755 41.306 42.059 0.003 0.000 1.021 329 L HN 0.576 nan 8.230 nan 0.000 0.441 330 G N 0.680 109.477 108.800 -0.005 0.000 2.371 330 G HA2 -0.284 3.677 3.960 0.002 0.000 0.299 330 G HA3 -0.284 3.677 3.960 0.002 0.000 0.299 330 G C 0.639 175.535 174.900 -0.007 0.000 1.014 330 G CA 0.375 45.472 45.100 -0.006 0.000 1.097 330 G HN 0.412 nan 8.290 nan 0.000 0.512 331 L N -1.088 120.128 121.223 -0.011 0.000 2.357 331 L HA 0.417 4.758 4.340 0.002 0.000 0.211 331 L C 1.674 178.528 176.870 -0.027 0.000 1.075 331 L CA 1.027 55.861 54.840 -0.009 0.000 0.830 331 L CB -0.064 41.993 42.059 -0.004 0.000 0.996 331 L HN 0.674 nan 8.230 nan 0.000 0.467 332 I N 0.000 120.544 120.570 -0.043 0.000 2.984 332 I HA 0.000 4.171 4.170 0.002 0.000 0.288 332 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 332 I CB 0.000 37.932 38.000 -0.114 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494