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 3c0g_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLFEDVYELC EVIGKGPFSV VRRCINRETG QQFAVKIVDV AKFTSSPGLS DATA SEQUENCE TEDLKREASI CHMLKHPHIV ELLETYSSDG MLYMVFEFMD GADLCFEIVK DATA SEQUENCE RADAGFVYSE AVASHYMRQI LEALRYCHDN NIIHRDVKPH CVLLASKENS DATA SEQUENCE APVKLGGFGV AIQLGESGLV AGGRVGTPHF MAPEVVKREP YGKPVDVWGC DATA SEQUENCE GVILFILLSG CLPFYGTKER LFEGIIKGKY KMNPRQWSHI SESAKDLVRR DATA SEQUENCE MLMLDPAERI TVYEALNHPW LKERDRYAYK IHLPETVEQL RKFNARRKLK DATA SEQUENCE XXVLAAVSXX XXXXFYG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.062 176.094 -0.054 0.000 1.182 6 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 6 V CB 0.000 31.829 31.823 0.010 0.000 1.184 7 L N 1.332 122.524 121.223 -0.051 0.000 3.640 7 L HA -0.303 3.898 4.340 -0.232 0.000 0.053 7 L C 1.567 178.301 176.870 -0.227 0.000 4.284 7 L CA 3.082 57.892 54.840 -0.050 0.000 0.728 7 L CB -2.146 39.933 42.059 0.034 0.000 3.467 7 L HN 1.105 nan 8.230 nan 0.000 0.808 8 F N 0.110 119.732 119.950 -0.547 0.000 2.113 8 F HA -0.064 4.324 4.527 -0.232 0.000 0.297 8 F C 2.388 177.923 175.800 -0.442 0.000 1.103 8 F CA 2.177 59.658 58.000 -0.864 0.000 1.248 8 F CB -0.135 38.090 39.000 -1.291 0.000 0.999 8 F HN 0.321 nan 8.300 nan 0.000 0.475 9 E N -0.237 119.788 120.200 -0.291 0.000 2.482 9 E HA -0.131 4.080 4.350 -0.232 0.000 0.196 9 E C 1.316 177.781 176.600 -0.225 0.000 1.047 9 E CA 0.519 56.782 56.400 -0.229 0.000 0.869 9 E CB -0.091 29.587 29.700 -0.036 0.000 0.836 9 E HN 0.470 nan 8.360 nan 0.000 0.520 10 D N -0.146 120.117 120.400 -0.228 0.000 2.224 10 D HA -0.096 4.405 4.640 -0.232 0.000 0.205 10 D C 1.739 177.884 176.300 -0.258 0.000 0.965 10 D CA 0.811 54.698 54.000 -0.188 0.000 0.852 10 D CB 0.366 41.084 40.800 -0.136 0.000 0.947 10 D HN 0.094 nan 8.370 nan 0.000 0.494 11 V N -0.972 118.704 119.914 -0.396 0.000 3.085 11 V HA 0.057 4.038 4.120 -0.232 0.000 0.245 11 V C 0.064 175.673 176.094 -0.807 0.000 1.114 11 V CA 0.449 62.425 62.300 -0.539 0.000 1.108 11 V CB 0.030 31.546 31.823 -0.512 0.000 0.798 11 V HN 0.007 nan 8.190 nan 0.000 0.471 12 Y N -0.156 119.746 120.300 -0.664 0.000 2.499 12 Y HA 0.570 4.982 4.550 -0.230 0.000 0.347 12 Y C 0.060 175.735 175.900 -0.374 0.000 0.987 12 Y CA -1.075 56.665 58.100 -0.599 0.000 1.044 12 Y CB 1.602 39.426 38.460 -1.061 0.000 1.245 12 Y HN -0.009 nan 8.280 nan 0.000 0.461 13 E N 2.940 123.127 120.200 -0.021 0.000 2.197 13 E HA 0.425 4.636 4.350 -0.232 0.000 0.281 13 E C -1.487 175.167 176.600 0.090 0.000 0.995 13 E CA -0.516 55.892 56.400 0.013 0.000 0.808 13 E CB 0.870 30.571 29.700 0.001 0.000 1.093 13 E HN 0.635 nan 8.360 nan 0.000 0.394 14 L N 4.547 125.833 121.223 0.106 0.000 2.305 14 L HA 0.303 4.504 4.340 -0.232 0.000 0.281 14 L C -0.195 176.724 176.870 0.081 0.000 1.085 14 L CA -0.693 54.232 54.840 0.142 0.000 0.813 14 L CB 0.888 43.046 42.059 0.165 0.000 1.157 14 L HN 0.724 nan 8.230 nan 0.000 0.436 15 C N 0.929 120.270 119.300 0.068 0.000 2.924 15 C HA 0.416 4.736 4.460 -0.232 0.000 0.399 15 C C -0.067 174.942 174.990 0.033 0.000 1.795 15 C CA -0.869 58.166 59.018 0.029 0.000 1.685 15 C CB 1.346 29.078 27.740 -0.013 0.000 2.218 15 C HN 0.766 nan 8.230 nan 0.000 0.474 16 E N 0.697 120.908 120.200 0.019 0.000 2.418 16 E HA 0.295 4.506 4.350 -0.232 0.000 0.261 16 E C -0.719 175.904 176.600 0.038 0.000 1.070 16 E CA -0.258 56.158 56.400 0.027 0.000 0.931 16 E CB -0.166 29.547 29.700 0.022 0.000 0.954 16 E HN 0.297 nan 8.360 nan 0.000 0.439 17 V N 3.085 123.019 119.914 0.034 0.000 2.529 17 V HA 0.002 3.983 4.120 -0.232 0.000 0.292 17 V C 1.141 177.259 176.094 0.039 0.000 1.028 17 V CA 0.393 62.713 62.300 0.035 0.000 1.074 17 V CB -0.340 31.495 31.823 0.020 0.000 0.958 17 V HN 0.769 nan 8.190 nan 0.000 0.481 18 I N 1.531 122.134 120.570 0.055 0.000 4.154 18 I HA 0.726 4.757 4.170 -0.232 0.000 0.334 18 I C 0.635 176.773 176.117 0.035 0.000 1.371 18 I CA 0.029 61.367 61.300 0.062 0.000 1.110 18 I CB 0.702 38.782 38.000 0.133 0.000 1.085 18 I HN 0.643 nan 8.210 nan 0.000 0.398 19 G N 1.313 110.125 108.800 0.019 0.000 2.473 19 G HA2 0.356 4.177 3.960 -0.232 0.000 0.298 19 G HA3 0.356 4.177 3.960 -0.232 0.000 0.298 19 G C -1.926 172.966 174.900 -0.014 0.000 1.575 19 G CA -0.774 44.322 45.100 -0.006 0.000 0.846 19 G HN 0.038 nan 8.290 nan 0.000 0.585 20 K N 0.739 121.119 120.400 -0.034 0.000 2.545 20 K HA 0.590 4.771 4.320 -0.232 0.000 0.252 20 K C 0.471 177.035 176.600 -0.059 0.000 0.948 20 K CA -0.589 55.675 56.287 -0.038 0.000 0.827 20 K CB 2.206 34.684 32.500 -0.037 0.000 1.128 20 K HN 0.722 nan 8.250 nan 0.000 0.429 21 G N 2.269 111.038 108.800 -0.053 0.000 2.531 21 G HA2 0.251 4.072 3.960 -0.232 0.000 0.281 21 G HA3 0.251 4.072 3.960 -0.232 0.000 0.281 21 G C -1.862 172.947 174.900 -0.152 0.000 1.382 21 G CA -0.954 44.099 45.100 -0.078 0.000 1.045 21 G HN 0.289 nan 8.290 nan 0.000 0.533 22 P HA 0.106 nan 4.420 nan 0.000 0.219 22 P C 0.583 177.514 177.300 -0.616 0.000 1.154 22 P CA 1.031 63.779 63.100 -0.587 0.000 0.826 22 P CB 0.112 31.211 31.700 -1.002 0.000 0.795 23 F N -1.227 118.773 119.950 0.083 0.000 2.729 23 F HA 0.285 4.672 4.527 -0.234 0.000 0.315 23 F C 0.790 176.624 175.800 0.056 0.000 1.102 23 F CA -0.427 57.639 58.000 0.111 0.000 1.204 23 F CB 0.179 39.349 39.000 0.283 0.000 1.052 23 F HN -0.169 nan 8.300 nan 0.000 0.551 24 S N -0.516 115.254 115.700 0.117 0.000 2.627 24 S HA 0.795 5.126 4.470 -0.232 0.000 0.283 24 S C -1.380 173.222 174.600 0.004 0.000 1.127 24 S CA -0.859 57.372 58.200 0.051 0.000 0.863 24 S CB 2.327 65.562 63.200 0.057 0.000 1.121 24 S HN -0.106 nan 8.310 nan 0.000 0.479 25 V N 1.359 121.264 119.914 -0.014 0.000 2.709 25 V HA 0.700 4.680 4.120 -0.232 0.000 0.308 25 V C -1.262 174.831 176.094 -0.001 0.000 1.062 25 V CA -0.587 61.706 62.300 -0.011 0.000 0.901 25 V CB 1.961 33.776 31.823 -0.014 0.000 1.003 25 V HN 0.941 nan 8.190 nan 0.000 0.425 26 V N 7.613 127.538 119.914 0.018 0.000 2.398 26 V HA 0.697 4.678 4.120 -0.232 0.000 0.286 26 V C -0.038 176.096 176.094 0.067 0.000 1.026 26 V CA -0.588 61.741 62.300 0.049 0.000 0.868 26 V CB 1.659 33.512 31.823 0.049 0.000 0.982 26 V HN 0.977 nan 8.190 nan 0.000 0.443 27 R N 3.491 124.045 120.500 0.089 0.000 2.771 27 R HA 0.681 4.882 4.340 -0.232 0.000 0.274 27 R C -0.580 175.786 176.300 0.111 0.000 0.987 27 R CA -1.083 55.072 56.100 0.093 0.000 0.908 27 R CB 2.148 32.492 30.300 0.073 0.000 1.213 27 R HN 0.575 nan 8.270 nan 0.000 0.468 28 R N 0.936 121.469 120.500 0.056 0.000 2.590 28 R HA 0.241 4.441 4.340 -0.232 0.000 0.274 28 R C -0.594 175.707 176.300 0.002 0.000 1.061 28 R CA 0.094 56.144 56.100 -0.084 0.000 1.081 28 R CB 0.399 30.536 30.300 -0.271 0.000 0.984 28 R HN 0.875 nan 8.270 nan 0.000 0.448 29 C N 2.805 122.126 119.300 0.035 0.000 3.173 29 C HA 0.695 5.016 4.460 -0.232 0.000 0.310 29 C C -0.715 174.396 174.990 0.201 0.000 1.306 29 C CA -1.163 57.946 59.018 0.152 0.000 1.426 29 C CB 0.701 28.600 27.740 0.264 0.000 1.800 29 C HN 0.788 nan 8.230 nan 0.000 0.470 30 I N 2.731 123.433 120.570 0.219 0.000 2.436 30 I HA 0.316 4.347 4.170 -0.232 0.000 0.289 30 I C -0.160 176.082 176.117 0.208 0.000 1.010 30 I CA -0.270 61.153 61.300 0.204 0.000 1.098 30 I CB 1.415 39.450 38.000 0.059 0.000 1.266 30 I HN 0.782 nan 8.210 nan 0.000 0.434 31 N N 5.870 124.717 118.700 0.244 0.000 2.440 31 N HA 0.053 4.654 4.740 -0.232 0.000 0.265 31 N C 0.979 176.403 175.510 -0.142 0.000 1.239 31 N CA 0.439 53.398 53.050 -0.152 0.000 0.909 31 N CB 0.982 39.456 38.487 -0.022 0.000 1.066 31 N HN 0.578 nan 8.380 nan 0.000 0.474 32 R N 2.757 123.107 120.500 -0.250 0.000 2.096 32 R HA -0.154 4.047 4.340 -0.232 0.000 0.235 32 R C 1.556 177.785 176.300 -0.118 0.000 1.127 32 R CA 1.307 57.311 56.100 -0.159 0.000 0.968 32 R CB 0.040 30.231 30.300 -0.181 0.000 0.861 32 R HN 0.706 nan 8.270 nan 0.000 0.440 33 E N 0.065 120.182 120.200 -0.139 0.000 2.112 33 E HA -0.122 4.089 4.350 -0.232 0.000 0.190 33 E C 1.613 178.183 176.600 -0.049 0.000 0.979 33 E CA 1.621 57.967 56.400 -0.091 0.000 0.814 33 E CB 0.266 29.907 29.700 -0.099 0.000 0.762 33 E HN 0.371 nan 8.360 nan 0.000 0.460 34 T N -4.329 110.206 114.554 -0.031 0.000 3.023 34 T HA 0.277 4.488 4.350 -0.232 0.000 0.249 34 T C 1.547 176.256 174.700 0.015 0.000 1.050 34 T CA 0.634 62.739 62.100 0.009 0.000 1.088 34 T CB 0.667 69.568 68.868 0.055 0.000 0.946 34 T HN 0.299 nan 8.240 nan 0.000 0.480 35 G N 1.157 109.965 108.800 0.014 0.000 2.179 35 G HA2 -0.289 3.531 3.960 -0.232 0.000 0.260 35 G HA3 -0.289 3.531 3.960 -0.232 0.000 0.260 35 G C -0.103 174.808 174.900 0.019 0.000 0.977 35 G CA 0.357 45.464 45.100 0.011 0.000 0.641 35 G HN 0.884 nan 8.290 nan 0.000 0.533 36 Q N 0.255 120.085 119.800 0.051 0.000 2.340 36 Q HA 0.490 4.690 4.340 -0.232 0.000 0.249 36 Q C 0.431 176.381 176.000 -0.082 0.000 0.957 36 Q CA -0.118 55.666 55.803 -0.032 0.000 0.882 36 Q CB 0.347 29.066 28.738 -0.031 0.000 1.235 36 Q HN 0.569 nan 8.270 nan 0.000 0.439 37 Q N 1.977 121.612 119.800 -0.275 0.000 2.235 37 Q HA 0.443 4.644 4.340 -0.232 0.000 0.250 37 Q C -1.229 174.451 176.000 -0.532 0.000 0.909 37 Q CA -0.074 55.562 55.803 -0.279 0.000 0.910 37 Q CB 0.993 29.542 28.738 -0.315 0.000 1.223 37 Q HN 0.450 nan 8.270 nan 0.000 0.432 38 F N -0.372 119.598 119.950 0.034 0.000 2.692 38 F HA 0.678 5.064 4.527 -0.235 0.000 0.320 38 F C -0.606 175.280 175.800 0.143 0.000 1.123 38 F CA -1.172 56.930 58.000 0.171 0.000 0.961 38 F CB 1.492 40.600 39.000 0.180 0.000 1.383 38 F HN 0.473 nan 8.300 nan 0.000 0.483 39 A N 1.274 124.405 122.820 0.519 0.000 2.287 39 A HA 0.664 4.845 4.320 -0.232 0.000 0.317 39 A C -1.515 176.295 177.584 0.376 0.000 1.220 39 A CA -0.733 51.560 52.037 0.426 0.000 0.835 39 A CB 1.128 20.410 19.000 0.471 0.000 1.180 39 A HN 0.623 nan 8.150 nan 0.000 0.500 40 V N 3.544 123.611 119.914 0.255 0.000 2.394 40 V HA 0.450 4.430 4.120 -0.232 0.000 0.282 40 V C 0.057 176.238 176.094 0.145 0.000 1.031 40 V CA -0.632 61.777 62.300 0.182 0.000 0.881 40 V CB 1.293 33.161 31.823 0.074 0.000 0.982 40 V HN 0.855 nan 8.190 nan 0.000 0.451 41 K N 7.133 127.653 120.400 0.199 0.000 2.248 41 K HA 0.532 4.713 4.320 -0.232 0.000 0.281 41 K C -0.971 175.611 176.600 -0.031 0.000 1.054 41 K CA -0.478 55.880 56.287 0.119 0.000 0.903 41 K CB 0.748 33.386 32.500 0.230 0.000 1.077 41 K HN 0.740 nan 8.250 nan 0.000 0.474 42 I N 5.255 125.756 120.570 -0.115 0.000 2.354 42 I HA 0.199 4.229 4.170 -0.232 0.000 0.286 42 I C -0.618 175.375 176.117 -0.205 0.000 1.007 42 I CA -1.155 59.967 61.300 -0.296 0.000 1.167 42 I CB 1.722 39.507 38.000 -0.359 0.000 1.320 42 I HN 0.234 nan 8.210 nan 0.000 0.458 43 V N 4.744 124.523 119.914 -0.226 0.000 2.427 43 V HA 0.180 4.160 4.120 -0.232 0.000 0.286 43 V C 0.200 176.222 176.094 -0.120 0.000 1.034 43 V CA -0.608 61.617 62.300 -0.126 0.000 0.893 43 V CB 1.761 33.479 31.823 -0.175 0.000 0.982 43 V HN 0.635 nan 8.190 nan 0.000 0.452 44 D N 3.631 124.030 120.400 -0.001 0.000 2.359 44 D HA 0.137 4.637 4.640 -0.232 0.000 0.250 44 D C 0.953 177.283 176.300 0.050 0.000 1.264 44 D CA 0.128 54.143 54.000 0.024 0.000 0.911 44 D CB 1.676 42.531 40.800 0.091 0.000 1.056 44 D HN 0.312 nan 8.370 nan 0.000 0.499 45 V N 4.316 124.224 119.914 -0.010 0.000 2.358 45 V HA -0.238 3.742 4.120 -0.232 0.000 0.246 45 V C 2.475 178.598 176.094 0.048 0.000 1.047 45 V CA 1.946 64.244 62.300 -0.002 0.000 1.035 45 V CB -0.609 31.193 31.823 -0.035 0.000 0.658 45 V HN 0.642 nan 8.190 nan 0.000 0.452 46 A N 0.159 123.000 122.820 0.034 0.000 1.865 46 A HA -0.306 3.875 4.320 -0.232 0.000 0.217 46 A C 2.342 179.945 177.584 0.032 0.000 1.191 46 A CA 2.401 54.457 52.037 0.031 0.000 0.623 46 A CB -0.573 18.443 19.000 0.027 0.000 0.826 46 A HN 0.514 nan 8.150 nan 0.000 0.444 47 K N -1.899 118.538 120.400 0.063 0.000 2.209 47 K HA -0.144 4.036 4.320 -0.232 0.000 0.204 47 K C 1.708 178.275 176.600 -0.055 0.000 1.048 47 K CA 1.490 57.828 56.287 0.086 0.000 0.940 47 K CB -0.272 32.349 32.500 0.201 0.000 0.729 47 K HN 0.453 nan 8.250 nan 0.000 0.451 48 F N 1.057 120.833 119.950 -0.290 0.000 2.094 48 F HA -0.136 4.249 4.527 -0.236 0.000 0.291 48 F C 2.095 177.635 175.800 -0.432 0.000 1.109 48 F CA 1.778 59.388 58.000 -0.650 0.000 1.221 48 F CB -0.502 38.247 39.000 -0.418 0.000 1.014 48 F HN -0.046 nan 8.300 nan 0.000 0.473 49 T N -0.328 114.220 114.554 -0.009 0.000 2.737 49 T HA -0.205 4.006 4.350 -0.232 0.000 0.269 49 T C 2.132 176.756 174.700 -0.127 0.000 1.040 49 T CA 1.725 63.802 62.100 -0.037 0.000 1.142 49 T CB -0.548 68.335 68.868 0.025 0.000 0.861 49 T HN 0.239 nan 8.240 nan 0.000 0.456 50 S N 1.184 116.813 115.700 -0.120 0.000 2.355 50 S HA -0.006 4.324 4.470 -0.232 0.000 0.222 50 S C 1.313 175.835 174.600 -0.130 0.000 1.031 50 S CA 0.249 58.394 58.200 -0.092 0.000 0.993 50 S CB -0.322 62.852 63.200 -0.045 0.000 0.859 50 S HN 0.523 nan 8.310 nan 0.000 0.453 51 S N 3.213 118.783 115.700 -0.217 0.000 2.593 51 S HA 0.056 4.387 4.470 -0.232 0.000 0.300 51 S C -2.676 171.818 174.600 -0.177 0.000 1.267 51 S CA -1.285 56.803 58.200 -0.186 0.000 1.065 51 S CB 0.015 63.034 63.200 -0.302 0.000 0.807 51 S HN -0.009 nan 8.310 nan 0.000 0.499 52 P HA 0.184 nan 4.420 nan 0.000 0.261 52 P C 0.779 178.031 177.300 -0.080 0.000 1.183 52 P CA 1.141 64.201 63.100 -0.067 0.000 0.761 52 P CB 0.120 31.802 31.700 -0.029 0.000 0.785 53 G N 2.042 110.796 108.800 -0.077 0.000 2.157 53 G HA2 -0.197 3.624 3.960 -0.232 0.000 0.239 53 G HA3 -0.197 3.624 3.960 -0.232 0.000 0.239 53 G C -0.291 174.549 174.900 -0.100 0.000 0.982 53 G CA -0.448 44.614 45.100 -0.063 0.000 0.650 53 G HN 0.466 nan 8.290 nan 0.000 0.527 54 L N 1.072 122.187 121.223 -0.179 0.000 2.386 54 L HA 0.782 4.982 4.340 -0.232 0.000 0.271 54 L C 0.421 177.204 176.870 -0.144 0.000 0.993 54 L CA -0.357 54.328 54.840 -0.258 0.000 0.819 54 L CB 2.316 43.943 42.059 -0.721 0.000 1.294 54 L HN 0.399 nan 8.230 nan 0.000 0.414 55 S N -0.936 114.766 115.700 0.004 0.000 2.732 55 S HA 0.416 4.747 4.470 -0.232 0.000 0.293 55 S C 0.534 175.230 174.600 0.160 0.000 1.159 55 S CA -0.416 57.820 58.200 0.061 0.000 0.847 55 S CB 1.622 64.842 63.200 0.033 0.000 1.169 55 S HN 0.554 nan 8.310 nan 0.000 0.501 56 T N 0.775 115.386 114.554 0.095 0.000 2.915 56 T HA -0.013 4.198 4.350 -0.232 0.000 0.269 56 T C 1.287 176.016 174.700 0.047 0.000 1.071 56 T CA 1.624 63.763 62.100 0.064 0.000 1.132 56 T CB -0.454 68.431 68.868 0.028 0.000 0.878 56 T HN 0.623 nan 8.240 nan 0.000 0.479 57 E N 1.429 121.661 120.200 0.053 0.000 2.118 57 E HA -0.112 4.099 4.350 -0.232 0.000 0.195 57 E C 2.021 178.657 176.600 0.060 0.000 0.992 57 E CA 0.925 57.351 56.400 0.044 0.000 0.804 57 E CB -0.295 29.428 29.700 0.038 0.000 0.741 57 E HN 0.465 nan 8.360 nan 0.000 0.458 58 D N -0.289 120.176 120.400 0.108 0.000 2.117 58 D HA -0.117 4.383 4.640 -0.232 0.000 0.198 58 D C 2.016 178.358 176.300 0.070 0.000 0.982 58 D CA 0.711 54.796 54.000 0.142 0.000 0.828 58 D CB -0.101 40.866 40.800 0.279 0.000 0.967 58 D HN 0.225 nan 8.370 nan 0.000 0.464 59 L N 0.750 121.969 121.223 -0.006 0.000 2.072 59 L HA -0.108 4.092 4.340 -0.232 0.000 0.205 59 L C 2.461 179.291 176.870 -0.066 0.000 1.079 59 L CA 0.902 55.656 54.840 -0.143 0.000 0.752 59 L CB -0.183 41.720 42.059 -0.260 0.000 0.906 59 L HN -0.085 nan 8.230 nan 0.000 0.436 60 K N -0.241 120.141 120.400 -0.030 0.000 2.097 60 K HA -0.167 4.014 4.320 -0.232 0.000 0.205 60 K C 2.190 178.787 176.600 -0.004 0.000 1.050 60 K CA 0.818 57.092 56.287 -0.022 0.000 0.938 60 K CB -0.237 32.254 32.500 -0.014 0.000 0.718 60 K HN 0.211 nan 8.250 nan 0.000 0.442 61 R N 1.846 122.356 120.500 0.017 0.000 2.066 61 R HA -0.143 4.058 4.340 -0.232 0.000 0.232 61 R C 2.039 178.368 176.300 0.048 0.000 1.131 61 R CA 1.572 57.694 56.100 0.036 0.000 0.955 61 R CB -0.165 30.166 30.300 0.052 0.000 0.851 61 R HN 0.311 nan 8.270 nan 0.000 0.432 62 E N -0.147 120.083 120.200 0.051 0.000 2.077 62 E HA -0.164 4.046 4.350 -0.232 0.000 0.193 62 E C 1.762 178.405 176.600 0.072 0.000 0.989 62 E CA 1.222 57.667 56.400 0.076 0.000 0.800 62 E CB -0.091 29.651 29.700 0.070 0.000 0.746 62 E HN 0.411 nan 8.360 nan 0.000 0.452 63 A N 0.649 123.486 122.820 0.029 0.000 1.902 63 A HA -0.175 4.006 4.320 -0.232 0.000 0.217 63 A C 2.356 179.959 177.584 0.032 0.000 1.181 63 A CA 1.890 53.935 52.037 0.014 0.000 0.623 63 A CB -0.824 18.155 19.000 -0.035 0.000 0.818 63 A HN 0.357 nan 8.150 nan 0.000 0.443 64 S N -0.519 115.195 115.700 0.023 0.000 2.355 64 S HA -0.102 4.228 4.470 -0.232 0.000 0.222 64 S C 1.944 176.597 174.600 0.089 0.000 1.031 64 S CA 1.327 59.550 58.200 0.039 0.000 0.993 64 S CB -0.499 62.711 63.200 0.017 0.000 0.859 64 S HN 0.469 nan 8.310 nan 0.000 0.453 65 I N 0.990 121.601 120.570 0.068 0.000 2.099 65 I HA -0.249 3.782 4.170 -0.232 0.000 0.239 65 I C 2.592 178.729 176.117 0.032 0.000 1.066 65 I CA 1.306 62.638 61.300 0.054 0.000 1.324 65 I CB -0.629 37.410 38.000 0.065 0.000 1.037 65 I HN 0.410 nan 8.210 nan 0.000 0.401 66 C N -0.128 119.205 119.300 0.054 0.000 2.403 66 C HA -0.256 4.065 4.460 -0.232 0.000 0.277 66 C C 2.819 177.839 174.990 0.051 0.000 1.248 66 C CA 1.544 60.594 59.018 0.053 0.000 1.762 66 C CB -1.557 26.288 27.740 0.176 0.000 2.014 66 C HN 0.574 nan 8.230 nan 0.000 0.486 67 H N -0.027 119.028 119.070 -0.025 0.000 2.387 67 H HA -0.125 4.292 4.556 -0.233 0.000 0.299 67 H C 2.162 177.487 175.328 -0.006 0.000 1.090 67 H CA 1.956 57.984 56.048 -0.033 0.000 1.332 67 H CB -0.255 29.485 29.762 -0.038 0.000 1.386 67 H HN 0.404 nan 8.280 nan 0.000 0.516 68 M N 0.049 119.642 119.600 -0.010 0.000 2.388 68 M HA 0.045 4.386 4.480 -0.232 0.000 0.265 68 M C -0.086 176.223 176.300 0.016 0.000 1.088 68 M CA 0.654 55.936 55.300 -0.031 0.000 1.134 68 M CB 0.220 32.844 32.600 0.041 0.000 1.384 68 M HN 0.179 nan 8.290 nan 0.000 0.447 69 L N 3.946 125.180 121.223 0.017 0.000 2.462 69 L HA 0.105 4.305 4.340 -0.232 0.000 0.283 69 L C -0.383 176.555 176.870 0.113 0.000 1.166 69 L CA -0.069 54.845 54.840 0.123 0.000 0.964 69 L CB -0.241 41.761 42.059 -0.094 0.000 1.294 69 L HN 0.013 nan 8.230 nan 0.000 0.449 70 K N 3.902 124.392 120.400 0.151 0.000 2.404 70 K HA 0.427 4.608 4.320 -0.232 0.000 0.257 70 K C -0.845 175.592 176.600 -0.272 0.000 1.026 70 K CA -0.352 55.917 56.287 -0.029 0.000 0.951 70 K CB 1.495 33.983 32.500 -0.021 0.000 1.203 70 K HN 0.433 nan 8.250 nan 0.000 0.446 71 H N 2.458 121.310 119.070 -0.362 0.000 3.038 71 H HA 0.185 4.603 4.556 -0.230 0.000 0.362 71 H C -2.146 173.044 175.328 -0.229 0.000 1.167 71 H CA -1.435 54.337 56.048 -0.460 0.000 1.197 71 H CB 2.657 32.036 29.762 -0.638 0.000 1.840 71 H HN 0.061 nan 8.280 nan 0.000 0.540 72 P HA -0.120 nan 4.420 nan 0.000 0.218 72 P C 0.416 177.463 177.300 -0.422 0.000 1.146 72 P CA 1.392 64.188 63.100 -0.507 0.000 0.813 72 P CB 0.177 31.474 31.700 -0.671 0.000 0.778 73 H N -1.982 117.210 119.070 0.203 0.000 2.475 73 H HA 0.362 4.778 4.556 -0.234 0.000 0.276 73 H C 0.356 175.814 175.328 0.217 0.000 1.126 73 H CA -0.224 55.950 56.048 0.210 0.000 1.023 73 H CB 0.387 30.276 29.762 0.211 0.000 1.669 73 H HN 0.201 nan 8.280 nan 0.000 0.573 74 I N 1.373 122.106 120.570 0.271 0.000 2.466 74 I HA 0.129 4.159 4.170 -0.232 0.000 0.289 74 I C 0.116 176.357 176.117 0.206 0.000 1.026 74 I CA -1.023 60.441 61.300 0.273 0.000 1.078 74 I CB 3.010 41.153 38.000 0.238 0.000 1.249 74 I HN -0.229 nan 8.210 nan 0.000 0.429 75 V N 5.704 125.762 119.914 0.239 0.000 2.458 75 V HA -0.047 3.934 4.120 -0.232 0.000 0.287 75 V C 0.652 176.935 176.094 0.315 0.000 1.009 75 V CA 0.215 62.653 62.300 0.230 0.000 1.091 75 V CB 0.118 32.042 31.823 0.169 0.000 0.960 75 V HN 0.738 nan 8.190 nan 0.000 0.476 76 E N 4.040 124.405 120.200 0.275 0.000 2.331 76 E HA 0.318 4.528 4.350 -0.232 0.000 0.272 76 E C -0.722 176.047 176.600 0.282 0.000 1.036 76 E CA -0.900 55.636 56.400 0.226 0.000 0.864 76 E CB 1.342 31.117 29.700 0.125 0.000 1.035 76 E HN 0.562 nan 8.360 nan 0.000 0.408 77 L N 6.075 127.343 121.223 0.074 0.000 2.265 77 L HA 0.092 4.292 4.340 -0.232 0.000 0.288 77 L C 0.094 176.878 176.870 -0.143 0.000 1.058 77 L CA -0.119 54.536 54.840 -0.309 0.000 0.809 77 L CB 0.919 42.730 42.059 -0.413 0.000 1.179 77 L HN 0.704 nan 8.230 nan 0.000 0.429 78 L N 3.004 124.152 121.223 -0.125 0.000 2.253 78 L HA 0.364 4.565 4.340 -0.232 0.000 0.205 78 L C 0.593 177.425 176.870 -0.063 0.000 1.078 78 L CA 0.697 55.511 54.840 -0.043 0.000 0.805 78 L CB -0.757 41.307 42.059 0.009 0.000 0.963 78 L HN 0.698 nan 8.230 nan 0.000 0.459 79 E N -0.968 119.165 120.200 -0.112 0.000 2.375 79 E HA 0.362 4.573 4.350 -0.232 0.000 0.280 79 E C -1.108 175.424 176.600 -0.115 0.000 0.972 79 E CA -0.261 56.080 56.400 -0.099 0.000 0.782 79 E CB 2.479 32.172 29.700 -0.012 0.000 1.229 79 E HN 0.091 nan 8.360 nan 0.000 0.439 80 T N -0.623 113.826 114.554 -0.174 0.000 2.893 80 T HA 0.643 4.854 4.350 -0.232 0.000 0.293 80 T C -1.209 173.368 174.700 -0.206 0.000 1.027 80 T CA -0.636 61.406 62.100 -0.096 0.000 0.988 80 T CB 0.674 69.491 68.868 -0.085 0.000 1.043 80 T HN 0.281 nan 8.240 nan 0.000 0.461 81 Y N 0.797 121.155 120.300 0.097 0.000 2.462 81 Y HA 0.621 5.030 4.550 -0.234 0.000 0.346 81 Y C 0.269 176.284 175.900 0.192 0.000 0.976 81 Y CA -0.918 57.261 58.100 0.131 0.000 1.044 81 Y CB 2.538 41.084 38.460 0.144 0.000 1.230 81 Y HN 0.911 nan 8.280 nan 0.000 0.455 82 S N 1.164 117.030 115.700 0.277 0.000 2.659 82 S HA 0.864 5.195 4.470 -0.232 0.000 0.312 82 S C -0.798 173.932 174.600 0.218 0.000 1.114 82 S CA -0.738 57.597 58.200 0.224 0.000 1.063 82 S CB 1.135 64.392 63.200 0.095 0.000 0.996 82 S HN 0.693 nan 8.310 nan 0.000 0.478 83 S N 0.330 116.198 115.700 0.280 0.000 2.565 83 S HA 0.541 4.871 4.470 -0.232 0.000 0.269 83 S C -0.988 173.737 174.600 0.208 0.000 1.153 83 S CA -0.845 57.482 58.200 0.213 0.000 0.835 83 S CB 0.968 64.276 63.200 0.179 0.000 1.122 83 S HN 1.085 nan 8.310 nan 0.000 0.462 84 D N 0.191 120.670 120.400 0.131 0.000 2.956 84 D HA -0.150 4.351 4.640 -0.232 0.000 0.206 84 D C 1.201 177.549 176.300 0.079 0.000 1.269 84 D CA 1.648 55.707 54.000 0.099 0.000 0.694 84 D CB -1.831 39.026 40.800 0.096 0.000 0.910 84 D HN 2.111 nan 8.370 nan 0.000 0.389 85 G N 0.134 108.966 108.800 0.053 0.000 2.304 85 G HA2 -0.352 3.468 3.960 -0.232 0.000 0.252 85 G HA3 -0.352 3.468 3.960 -0.232 0.000 0.252 85 G C 0.378 175.265 174.900 -0.021 0.000 1.014 85 G CA 0.652 45.764 45.100 0.020 0.000 0.619 85 G HN 0.584 nan 8.290 nan 0.000 0.525 86 M N 0.013 119.585 119.600 -0.047 0.000 2.537 86 M HA 0.742 5.083 4.480 -0.232 0.000 0.324 86 M C -0.477 175.667 176.300 -0.260 0.000 1.187 86 M CA -1.040 54.117 55.300 -0.238 0.000 0.993 86 M CB 2.124 34.435 32.600 -0.481 0.000 1.666 86 M HN 0.196 nan 8.290 nan 0.000 0.461 87 L N 2.544 123.557 121.223 -0.350 0.000 2.313 87 L HA 0.515 4.716 4.340 -0.232 0.000 0.283 87 L C -1.923 174.726 176.870 -0.369 0.000 1.013 87 L CA -0.169 54.539 54.840 -0.220 0.000 0.816 87 L CB 0.787 42.758 42.059 -0.147 0.000 1.236 87 L HN 0.451 nan 8.230 nan 0.000 0.419 88 Y N 5.662 125.893 120.300 -0.115 0.000 2.331 88 Y HA 0.615 5.025 4.550 -0.232 0.000 0.338 88 Y C -0.069 175.768 175.900 -0.105 0.000 0.976 88 Y CA -0.620 57.339 58.100 -0.236 0.000 1.137 88 Y CB 1.473 39.622 38.460 -0.519 0.000 1.172 88 Y HN 0.453 nan 8.280 nan 0.000 0.478 89 M N 4.500 124.107 119.600 0.012 0.000 2.078 89 M HA 0.406 4.747 4.480 -0.232 0.000 0.320 89 M C -1.247 175.012 176.300 -0.067 0.000 0.969 89 M CA -0.763 54.511 55.300 -0.044 0.000 0.929 89 M CB 1.399 34.010 32.600 0.018 0.000 1.504 89 M HN 0.285 nan 8.290 nan 0.000 0.419 90 V N 4.546 124.371 119.914 -0.149 0.000 2.364 90 V HA 0.435 4.415 4.120 -0.232 0.000 0.272 90 V C -0.505 175.489 176.094 -0.167 0.000 1.036 90 V CA -0.114 62.134 62.300 -0.086 0.000 0.880 90 V CB 0.335 32.068 31.823 -0.151 0.000 0.991 90 V HN 0.590 nan 8.190 nan 0.000 0.460 91 F N 2.252 122.311 119.950 0.182 0.000 2.575 91 F HA 0.466 4.862 4.527 -0.219 0.000 0.330 91 F C 0.780 176.805 175.800 0.376 0.000 1.056 91 F CA -1.015 57.123 58.000 0.230 0.000 0.964 91 F CB 1.342 40.457 39.000 0.193 0.000 1.258 91 F HN 0.603 nan 8.300 nan 0.000 0.484 92 E N 0.961 121.481 120.200 0.534 0.000 2.392 92 E HA 0.054 4.265 4.350 -0.232 0.000 0.264 92 E C -1.158 175.664 176.600 0.369 0.000 1.024 92 E CA -0.365 56.288 56.400 0.421 0.000 0.903 92 E CB 0.660 30.519 29.700 0.264 0.000 0.963 92 E HN 0.413 nan 8.360 nan 0.000 0.432 93 F N 4.016 124.024 119.950 0.096 0.000 2.445 93 F HA 0.193 4.585 4.527 -0.224 0.000 0.359 93 F C -0.215 175.607 175.800 0.036 0.000 1.101 93 F CA -1.045 56.992 58.000 0.061 0.000 1.177 93 F CB 0.839 39.833 39.000 -0.010 0.000 1.110 93 F HN 0.426 nan 8.300 nan 0.000 0.522 94 M N 5.937 125.193 119.600 -0.574 0.000 2.206 94 M HA 0.075 4.416 4.480 -0.232 0.000 0.353 94 M C 0.746 176.514 176.300 -0.887 0.000 1.242 94 M CA -0.080 54.916 55.300 -0.508 0.000 1.179 94 M CB 0.367 32.813 32.600 -0.256 0.000 1.374 94 M HN 0.622 nan 8.290 nan 0.000 0.427 95 D N 2.409 122.395 120.400 -0.690 0.000 2.263 95 D HA -0.024 4.477 4.640 -0.232 0.000 0.208 95 D C 1.060 177.203 176.300 -0.263 0.000 0.971 95 D CA 0.926 54.620 54.000 -0.509 0.000 0.867 95 D CB 0.589 41.322 40.800 -0.112 0.000 0.929 95 D HN 0.731 nan 8.370 nan 0.000 0.492 96 G N -1.178 107.495 108.800 -0.212 0.000 2.511 96 G HA2 0.596 4.416 3.960 -0.232 0.000 0.316 96 G HA3 0.596 4.416 3.960 -0.232 0.000 0.316 96 G C -0.234 174.602 174.900 -0.105 0.000 1.210 96 G CA -0.147 44.889 45.100 -0.108 0.000 0.969 96 G HN 0.260 nan 8.290 nan 0.000 0.492 97 A N -0.320 122.474 122.820 -0.042 0.000 2.260 97 A HA 0.520 4.701 4.320 -0.232 0.000 0.278 97 A C 0.685 178.288 177.584 0.032 0.000 1.269 97 A CA 0.173 52.206 52.037 -0.006 0.000 0.824 97 A CB -0.006 19.001 19.000 0.011 0.000 1.238 97 A HN 0.825 nan 8.150 nan 0.000 0.507 98 D N -1.384 119.096 120.400 0.133 0.000 2.361 98 D HA 0.039 4.540 4.640 -0.232 0.000 0.239 98 D C 0.957 177.288 176.300 0.051 0.000 1.200 98 D CA -0.392 53.676 54.000 0.113 0.000 0.915 98 D CB 0.412 41.330 40.800 0.196 0.000 1.170 98 D HN 0.239 nan 8.370 nan 0.000 0.444 99 L N 1.870 123.057 121.223 -0.060 0.000 2.012 99 L HA -0.160 4.040 4.340 -0.232 0.000 0.210 99 L C 2.188 178.978 176.870 -0.133 0.000 1.073 99 L CA 1.695 56.435 54.840 -0.166 0.000 0.748 99 L CB -0.625 41.290 42.059 -0.241 0.000 0.891 99 L HN 0.699 nan 8.230 nan 0.000 0.431 100 C N -1.275 117.951 119.300 -0.122 0.000 2.446 100 C HA -0.055 4.265 4.460 -0.232 0.000 0.279 100 C C 2.461 177.358 174.990 -0.156 0.000 1.366 100 C CA -0.032 58.891 59.018 -0.157 0.000 1.763 100 C CB -1.333 26.336 27.740 -0.119 0.000 1.929 100 C HN 0.507 nan 8.230 nan 0.000 0.509 101 F N 1.572 121.504 119.950 -0.031 0.000 2.084 101 F HA -0.087 4.301 4.527 -0.233 0.000 0.296 101 F C 2.539 178.319 175.800 -0.033 0.000 1.111 101 F CA 1.437 59.421 58.000 -0.026 0.000 1.224 101 F CB -0.758 38.229 39.000 -0.021 0.000 0.991 101 F HN 0.174 nan 8.300 nan 0.000 0.471 102 E N 0.438 120.731 120.200 0.155 0.000 2.058 102 E HA -0.215 3.996 4.350 -0.232 0.000 0.194 102 E C 2.481 179.114 176.600 0.054 0.000 0.997 102 E CA 1.370 57.818 56.400 0.080 0.000 0.801 102 E CB -0.728 28.989 29.700 0.028 0.000 0.746 102 E HN 0.410 nan 8.360 nan 0.000 0.450 103 I N 0.719 121.279 120.570 -0.017 0.000 2.151 103 I HA -0.299 3.732 4.170 -0.232 0.000 0.243 103 I C 2.437 178.515 176.117 -0.066 0.000 1.080 103 I CA 1.059 62.310 61.300 -0.081 0.000 1.339 103 I CB -0.324 37.486 38.000 -0.317 0.000 1.039 103 I HN -0.045 nan 8.210 nan 0.000 0.409 104 V N 0.428 120.311 119.914 -0.051 0.000 2.379 104 V HA -0.235 3.746 4.120 -0.232 0.000 0.245 104 V C 2.351 178.463 176.094 0.031 0.000 1.044 104 V CA 1.638 63.929 62.300 -0.016 0.000 1.036 104 V CB -0.701 31.119 31.823 -0.006 0.000 0.664 104 V HN 0.365 nan 8.190 nan 0.000 0.453 105 K N 0.108 120.543 120.400 0.059 0.000 2.074 105 K HA -0.199 3.982 4.320 -0.232 0.000 0.209 105 K C 2.380 179.014 176.600 0.057 0.000 1.048 105 K CA 1.668 57.991 56.287 0.060 0.000 0.926 105 K CB -0.247 32.300 32.500 0.079 0.000 0.713 105 K HN 0.417 nan 8.250 nan 0.000 0.444 106 R N 0.040 120.609 120.500 0.116 0.000 2.090 106 R HA 0.004 4.205 4.340 -0.232 0.000 0.228 106 R C 2.387 178.731 176.300 0.073 0.000 1.110 106 R CA 0.911 57.145 56.100 0.223 0.000 0.973 106 R CB -0.219 30.309 30.300 0.381 0.000 0.869 106 R HN 0.168 nan 8.270 nan 0.000 0.440 107 A N 1.758 124.625 122.820 0.078 0.000 1.902 107 A HA -0.189 3.991 4.320 -0.232 0.000 0.217 107 A C 1.455 179.002 177.584 -0.061 0.000 1.181 107 A CA 1.750 53.822 52.037 0.059 0.000 0.623 107 A CB -0.324 18.768 19.000 0.154 0.000 0.818 107 A HN 0.171 nan 8.150 nan 0.000 0.443 108 D N 0.323 120.687 120.400 -0.060 0.000 2.144 108 D HA -0.062 4.438 4.640 -0.232 0.000 0.199 108 D C 2.097 178.285 176.300 -0.187 0.000 0.984 108 D CA 1.482 55.429 54.000 -0.089 0.000 0.834 108 D CB -0.477 40.293 40.800 -0.050 0.000 0.955 108 D HN 0.456 nan 8.370 nan 0.000 0.465 109 A N -0.064 122.578 122.820 -0.296 0.000 2.067 109 A HA 0.256 4.437 4.320 -0.232 0.000 0.219 109 A C 1.814 178.928 177.584 -0.784 0.000 1.158 109 A CA 1.719 53.444 52.037 -0.520 0.000 0.661 109 A CB -0.162 18.466 19.000 -0.619 0.000 0.801 109 A HN 0.345 nan 8.150 nan 0.000 0.452 110 G N -2.476 105.896 108.800 -0.713 0.000 2.147 110 G HA2 -0.100 3.721 3.960 -0.232 0.000 0.128 110 G HA3 -0.100 3.721 3.960 -0.232 0.000 0.128 110 G C -0.123 174.560 174.900 -0.362 0.000 1.026 110 G CA -0.317 44.490 45.100 -0.488 0.000 0.693 110 G HN 0.343 nan 8.290 nan 0.000 0.499 111 F N 0.206 120.125 119.950 -0.051 0.000 2.421 111 F HA 0.630 5.017 4.527 -0.235 0.000 0.337 111 F C 0.899 176.678 175.800 -0.034 0.000 1.105 111 F CA -1.378 56.607 58.000 -0.025 0.000 1.049 111 F CB 2.010 41.029 39.000 0.031 0.000 1.139 111 F HN 0.021 nan 8.300 nan 0.000 0.479 112 V N 5.039 125.050 119.914 0.161 0.000 2.572 112 V HA 0.081 4.062 4.120 -0.232 0.000 0.291 112 V C -1.299 175.005 176.094 0.350 0.000 1.039 112 V CA -0.196 62.189 62.300 0.141 0.000 1.055 112 V CB 0.577 32.450 31.823 0.083 0.000 0.969 112 V HN 0.687 nan 8.190 nan 0.000 0.482 113 Y N 7.028 127.598 120.300 0.450 0.000 2.402 113 Y HA 0.626 5.032 4.550 -0.240 0.000 0.332 113 Y C 0.311 176.283 175.900 0.120 0.000 0.960 113 Y CA -0.025 58.214 58.100 0.231 0.000 1.228 113 Y CB 1.109 39.680 38.460 0.185 0.000 1.120 113 Y HN 0.922 nan 8.280 nan 0.000 0.491 114 S N 2.154 117.622 115.700 -0.386 0.000 2.751 114 S HA 0.386 4.716 4.470 -0.232 0.000 0.310 114 S C 0.591 174.945 174.600 -0.410 0.000 1.128 114 S CA -0.859 57.160 58.200 -0.302 0.000 0.931 114 S CB 1.720 64.856 63.200 -0.106 0.000 1.177 114 S HN 0.770 nan 8.310 nan 0.000 0.530 115 E N 0.325 120.435 120.200 -0.151 0.000 2.110 115 E HA -0.119 4.092 4.350 -0.232 0.000 0.193 115 E C 2.219 178.713 176.600 -0.176 0.000 0.988 115 E CA 1.187 57.592 56.400 0.008 0.000 0.804 115 E CB -0.428 29.426 29.700 0.257 0.000 0.745 115 E HN 0.720 nan 8.360 nan 0.000 0.458 116 A N 0.629 123.321 122.820 -0.213 0.000 1.940 116 A HA -0.168 4.013 4.320 -0.232 0.000 0.219 116 A C 2.431 179.823 177.584 -0.320 0.000 1.176 116 A CA 1.299 53.160 52.037 -0.293 0.000 0.631 116 A CB -0.584 18.297 19.000 -0.199 0.000 0.814 116 A HN 0.129 nan 8.150 nan 0.000 0.446 117 V N -0.179 119.545 119.914 -0.316 0.000 2.270 117 V HA -0.230 3.750 4.120 -0.232 0.000 0.245 117 V C 3.062 178.904 176.094 -0.419 0.000 1.043 117 V CA 1.949 64.024 62.300 -0.375 0.000 1.014 117 V CB -1.424 30.237 31.823 -0.270 0.000 0.645 117 V HN 0.604 nan 8.190 nan 0.000 0.447 118 A N -0.388 122.259 122.820 -0.288 0.000 1.908 118 A HA -0.266 3.915 4.320 -0.232 0.000 0.218 118 A C 2.574 180.154 177.584 -0.007 0.000 1.181 118 A CA 2.380 54.431 52.037 0.024 0.000 0.627 118 A CB -0.854 18.218 19.000 0.118 0.000 0.818 118 A HN 0.501 nan 8.150 nan 0.000 0.445 119 S N -1.422 114.058 115.700 -0.368 0.000 2.368 119 S HA -0.248 4.083 4.470 -0.232 0.000 0.225 119 S C 1.998 176.416 174.600 -0.304 0.000 1.030 119 S CA 1.594 59.350 58.200 -0.741 0.000 0.999 119 S CB -0.651 61.709 63.200 -1.400 0.000 0.844 119 S HN 0.774 nan 8.310 nan 0.000 0.459 120 H N -1.074 117.773 119.070 -0.372 0.000 2.321 120 H HA -0.127 4.297 4.556 -0.220 0.000 0.300 120 H C 1.896 177.148 175.328 -0.126 0.000 1.087 120 H CA 2.083 57.965 56.048 -0.276 0.000 1.319 120 H CB -0.323 29.234 29.762 -0.343 0.000 1.379 120 H HN 0.640 nan 8.280 nan 0.000 0.501 121 Y N -0.526 119.698 120.300 -0.127 0.000 2.181 121 Y HA -0.254 4.161 4.550 -0.224 0.000 0.288 121 Y C 2.933 178.756 175.900 -0.128 0.000 1.146 121 Y CA 0.611 58.620 58.100 -0.152 0.000 1.164 121 Y CB -0.087 38.362 38.460 -0.019 0.000 0.982 121 Y HN 0.255 nan 8.280 nan 0.000 0.515 122 M N 1.032 120.697 119.600 0.108 0.000 2.117 122 M HA -0.192 4.148 4.480 -0.232 0.000 0.262 122 M C 2.166 178.462 176.300 -0.006 0.000 1.065 122 M CA 1.653 56.997 55.300 0.073 0.000 1.114 122 M CB -0.473 32.233 32.600 0.177 0.000 1.361 122 M HN 0.100 nan 8.290 nan 0.000 0.408 123 R N -0.495 119.977 120.500 -0.047 0.000 2.096 123 R HA -0.175 4.026 4.340 -0.232 0.000 0.235 123 R C 2.043 178.253 176.300 -0.149 0.000 1.127 123 R CA 2.020 58.075 56.100 -0.075 0.000 0.968 123 R CB -0.327 29.934 30.300 -0.064 0.000 0.861 123 R HN 0.592 nan 8.270 nan 0.000 0.440 124 Q N 0.118 119.770 119.800 -0.247 0.000 2.119 124 Q HA -0.091 4.109 4.340 -0.232 0.000 0.201 124 Q C 2.200 178.037 176.000 -0.273 0.000 0.972 124 Q CA 1.664 57.190 55.803 -0.462 0.000 0.847 124 Q CB -0.048 28.338 28.738 -0.586 0.000 0.903 124 Q HN 0.427 nan 8.270 nan 0.000 0.433 125 I N 0.607 121.093 120.570 -0.140 0.000 2.142 125 I HA -0.306 3.725 4.170 -0.232 0.000 0.240 125 I C 2.120 178.180 176.117 -0.095 0.000 1.078 125 I CA 1.216 62.466 61.300 -0.084 0.000 1.343 125 I CB -0.265 37.695 38.000 -0.068 0.000 1.046 125 I HN 0.185 nan 8.210 nan 0.000 0.405 126 L N 0.216 121.379 121.223 -0.099 0.000 2.131 126 L HA -0.193 4.008 4.340 -0.232 0.000 0.210 126 L C 2.495 179.278 176.870 -0.146 0.000 1.092 126 L CA 1.231 55.997 54.840 -0.123 0.000 0.759 126 L CB -0.588 41.417 42.059 -0.090 0.000 0.903 126 L HN 0.277 nan 8.230 nan 0.000 0.435 127 E N 0.231 120.364 120.200 -0.112 0.000 2.058 127 E HA -0.263 3.948 4.350 -0.232 0.000 0.194 127 E C 2.340 178.846 176.600 -0.157 0.000 0.997 127 E CA 1.282 57.642 56.400 -0.066 0.000 0.801 127 E CB -0.177 29.531 29.700 0.013 0.000 0.746 127 E HN 0.525 nan 8.360 nan 0.000 0.450 128 A N 1.130 123.873 122.820 -0.128 0.000 1.865 128 A HA -0.202 3.978 4.320 -0.232 0.000 0.217 128 A C 2.114 179.653 177.584 -0.075 0.000 1.191 128 A CA 1.230 53.179 52.037 -0.147 0.000 0.623 128 A CB -0.564 18.490 19.000 0.090 0.000 0.826 128 A HN 0.127 nan 8.150 nan 0.000 0.444 129 L N -0.344 120.813 121.223 -0.110 0.000 2.083 129 L HA -0.104 4.097 4.340 -0.232 0.000 0.209 129 L C 2.540 179.174 176.870 -0.393 0.000 1.083 129 L CA 1.778 56.476 54.840 -0.238 0.000 0.752 129 L CB -1.057 40.796 42.059 -0.344 0.000 0.899 129 L HN 0.444 nan 8.230 nan 0.000 0.433 130 R N -1.471 118.827 120.500 -0.336 0.000 2.091 130 R HA -0.261 3.940 4.340 -0.232 0.000 0.238 130 R C 2.398 178.657 176.300 -0.069 0.000 1.136 130 R CA 1.925 57.821 56.100 -0.340 0.000 0.959 130 R CB -0.546 29.577 30.300 -0.295 0.000 0.856 130 R HN 0.378 nan 8.270 nan 0.000 0.437 131 Y N 0.635 120.836 120.300 -0.166 0.000 2.145 131 Y HA -0.288 4.117 4.550 -0.241 0.000 0.286 131 Y C 2.421 178.337 175.900 0.026 0.000 1.145 131 Y CA 1.605 59.661 58.100 -0.073 0.000 1.148 131 Y CB -0.671 37.635 38.460 -0.256 0.000 0.981 131 Y HN 0.107 nan 8.280 nan 0.000 0.507 132 C N 0.341 119.621 119.300 -0.034 0.000 2.413 132 C HA -0.225 4.095 4.460 -0.232 0.000 0.276 132 C C 2.600 177.679 174.990 0.148 0.000 1.236 132 C CA 1.729 60.766 59.018 0.032 0.000 1.735 132 C CB -1.589 26.320 27.740 0.281 0.000 2.031 132 C HN 0.667 nan 8.230 nan 0.000 0.474 133 H N 0.071 119.155 119.070 0.023 0.000 2.389 133 H HA -0.130 4.289 4.556 -0.228 0.000 0.299 133 H C 1.748 177.139 175.328 0.105 0.000 1.081 133 H CA 1.090 57.187 56.048 0.082 0.000 1.345 133 H CB -0.155 29.672 29.762 0.109 0.000 1.393 133 H HN 0.492 nan 8.280 nan 0.000 0.520 134 D N 0.640 121.174 120.400 0.223 0.000 2.158 134 D HA -0.135 4.366 4.640 -0.232 0.000 0.197 134 D C 1.193 177.510 176.300 0.028 0.000 0.995 134 D CA 1.008 55.095 54.000 0.145 0.000 0.846 134 D CB -0.294 40.577 40.800 0.117 0.000 0.941 134 D HN 0.430 nan 8.370 nan 0.000 0.456 135 N N 0.589 119.252 118.700 -0.062 0.000 2.268 135 N HA -0.025 4.576 4.740 -0.232 0.000 0.204 135 N C -0.297 175.200 175.510 -0.021 0.000 1.124 135 N CA -0.045 52.952 53.050 -0.088 0.000 0.838 135 N CB 0.382 38.730 38.487 -0.231 0.000 0.994 135 N HN -0.020 nan 8.380 nan 0.000 0.489 136 N N 0.631 119.345 118.700 0.023 0.000 2.714 136 N HA -0.176 4.425 4.740 -0.232 0.000 0.250 136 N C -0.915 174.613 175.510 0.030 0.000 1.117 136 N CA 0.728 53.790 53.050 0.021 0.000 0.719 136 N CB -1.396 37.096 38.487 0.009 0.000 1.081 136 N HN 0.416 nan 8.380 nan 0.000 0.557 137 I N 1.117 121.727 120.570 0.066 0.000 2.336 137 I HA 0.383 4.413 4.170 -0.232 0.000 0.292 137 I C 0.845 177.082 176.117 0.200 0.000 0.991 137 I CA -0.983 60.388 61.300 0.117 0.000 1.227 137 I CB 0.978 39.046 38.000 0.114 0.000 1.366 137 I HN 0.059 nan 8.210 nan 0.000 0.466 138 I N 2.321 123.002 120.570 0.185 0.000 2.525 138 I HA 0.373 4.404 4.170 -0.232 0.000 0.301 138 I C 0.922 177.222 176.117 0.305 0.000 0.992 138 I CA -0.527 60.922 61.300 0.249 0.000 1.162 138 I CB 1.640 39.736 38.000 0.158 0.000 1.332 138 I HN 0.614 nan 8.210 nan 0.000 0.458 139 H N 5.108 124.309 119.070 0.218 0.000 2.343 139 H HA 0.091 4.582 4.556 -0.108 0.000 0.303 139 H C 1.080 176.439 175.328 0.052 0.000 1.068 139 H CA 1.890 57.979 56.048 0.068 0.000 1.359 139 H CB 0.374 30.048 29.762 -0.146 0.000 1.402 139 H HN 0.865 nan 8.280 nan 0.000 0.515 140 R N -0.710 119.968 120.500 0.297 0.000 3.785 140 R HA -0.187 4.014 4.340 -0.232 0.000 0.476 140 R C -0.448 175.975 176.300 0.206 0.000 0.905 140 R CA 1.325 57.546 56.100 0.202 0.000 1.412 140 R CB -1.347 29.053 30.300 0.166 0.000 2.077 140 R HN 0.377 nan 8.270 nan 0.000 0.504 141 D N -0.069 120.564 120.400 0.389 0.000 2.837 141 D HA 0.175 4.676 4.640 -0.232 0.000 0.340 141 D C -0.798 175.569 176.300 0.111 0.000 1.451 141 D CA -0.123 54.029 54.000 0.253 0.000 0.798 141 D CB 0.818 41.731 40.800 0.189 0.000 1.169 141 D HN -0.011 nan 8.370 nan 0.000 0.449 142 V N 2.545 122.414 119.914 -0.074 0.000 2.485 142 V HA 0.233 4.214 4.120 -0.232 0.000 0.287 142 V C 0.410 176.317 176.094 -0.312 0.000 1.022 142 V CA 0.596 62.690 62.300 -0.343 0.000 1.067 142 V CB 0.236 31.895 31.823 -0.274 0.000 0.967 142 V HN 0.317 nan 8.190 nan 0.000 0.479 143 K N 4.018 124.141 120.400 -0.460 0.000 2.642 143 K HA 0.454 4.635 4.320 -0.232 0.000 0.290 143 K C -2.959 173.358 176.600 -0.472 0.000 1.006 143 K CA -1.567 54.202 56.287 -0.863 0.000 0.869 143 K CB 1.390 33.148 32.500 -1.237 0.000 1.499 143 K HN 0.077 nan 8.250 nan 0.000 0.403 144 P HA -0.197 nan 4.420 nan 0.000 0.216 144 P C 0.787 178.003 177.300 -0.139 0.000 1.150 144 P CA 1.226 64.208 63.100 -0.196 0.000 0.843 144 P CB -0.079 31.570 31.700 -0.086 0.000 0.787 145 H N -1.582 117.429 119.070 -0.099 0.000 2.460 145 H HA -0.082 4.330 4.556 -0.240 0.000 0.297 145 H C 1.590 176.887 175.328 -0.052 0.000 1.103 145 H CA 0.950 56.976 56.048 -0.038 0.000 1.292 145 H CB -0.891 28.858 29.762 -0.023 0.000 1.376 145 H HN 0.195 nan 8.280 nan 0.000 0.531 146 C N 0.637 119.944 119.300 0.011 0.000 2.618 146 C HA 0.168 4.489 4.460 -0.232 0.000 0.264 146 C C 0.985 175.946 174.990 -0.049 0.000 1.334 146 C CA -0.266 58.734 59.018 -0.028 0.000 1.731 146 C CB -0.207 27.474 27.740 -0.098 0.000 1.852 146 C HN -0.005 nan 8.230 nan 0.000 0.566 147 V N 2.770 122.647 119.914 -0.062 0.000 2.328 147 V HA 0.431 4.411 4.120 -0.232 0.000 0.278 147 V C -0.224 175.834 176.094 -0.061 0.000 1.021 147 V CA 0.103 62.360 62.300 -0.071 0.000 0.838 147 V CB 0.905 32.664 31.823 -0.107 0.000 0.999 147 V HN 0.276 nan 8.190 nan 0.000 0.447 148 L N 5.158 126.352 121.223 -0.047 0.000 2.333 148 L HA 0.618 4.818 4.340 -0.232 0.000 0.269 148 L C -0.511 176.315 176.870 -0.073 0.000 1.010 148 L CA -0.785 54.023 54.840 -0.053 0.000 0.818 148 L CB 2.349 44.383 42.059 -0.043 0.000 1.306 148 L HN 0.379 nan 8.230 nan 0.000 0.430 149 L N 1.517 122.688 121.223 -0.087 0.000 2.305 149 L HA 0.301 4.502 4.340 -0.232 0.000 0.281 149 L C 1.187 178.008 176.870 -0.083 0.000 1.085 149 L CA -0.121 54.671 54.840 -0.079 0.000 0.813 149 L CB 1.734 43.749 42.059 -0.073 0.000 1.157 149 L HN 0.857 nan 8.230 nan 0.000 0.436 150 A N 2.531 125.318 122.820 -0.054 0.000 2.067 150 A HA 0.023 4.203 4.320 -0.232 0.000 0.219 150 A C 0.882 178.410 177.584 -0.093 0.000 1.158 150 A CA 1.241 53.235 52.037 -0.071 0.000 0.661 150 A CB -0.172 18.810 19.000 -0.030 0.000 0.801 150 A HN 0.765 nan 8.150 nan 0.000 0.452 151 S N -3.026 112.635 115.700 -0.065 0.000 2.636 151 S HA 0.466 4.796 4.470 -0.232 0.000 0.268 151 S C -0.105 174.480 174.600 -0.024 0.000 1.159 151 S CA -0.421 57.749 58.200 -0.051 0.000 0.815 151 S CB 0.875 64.062 63.200 -0.021 0.000 1.130 151 S HN 0.081 nan 8.310 nan 0.000 0.471 152 K N -0.083 120.313 120.400 -0.006 0.000 2.365 152 K HA 0.199 4.379 4.320 -0.232 0.000 0.197 152 K C -0.126 176.490 176.600 0.027 0.000 1.042 152 K CA 0.400 56.698 56.287 0.017 0.000 0.987 152 K CB -0.090 32.427 32.500 0.030 0.000 0.779 152 K HN 0.446 nan 8.250 nan 0.000 0.484 153 E N 1.170 121.378 120.200 0.013 0.000 2.414 153 E HA -0.030 4.181 4.350 -0.232 0.000 0.263 153 E C 0.234 176.833 176.600 -0.002 0.000 1.000 153 E CA 0.163 56.562 56.400 -0.001 0.000 0.914 153 E CB 0.563 30.261 29.700 -0.003 0.000 0.948 153 E HN 0.053 nan 8.360 nan 0.000 0.444 154 N N 0.658 119.329 118.700 -0.047 0.000 2.520 154 N HA -0.127 4.473 4.740 -0.232 0.000 0.185 154 N C 0.883 176.402 175.510 0.014 0.000 1.068 154 N CA 0.946 53.970 53.050 -0.043 0.000 0.911 154 N CB 0.018 38.381 38.487 -0.205 0.000 0.961 154 N HN 0.359 nan 8.380 nan 0.000 0.446 155 S N -1.095 114.610 115.700 0.008 0.000 2.593 155 S HA 0.331 4.662 4.470 -0.232 0.000 0.217 155 S C 0.798 175.444 174.600 0.077 0.000 0.966 155 S CA -0.543 57.680 58.200 0.039 0.000 0.914 155 S CB -0.090 63.116 63.200 0.010 0.000 0.776 155 S HN 0.251 nan 8.310 nan 0.000 0.523 156 A N 3.968 126.832 122.820 0.073 0.000 2.492 156 A HA 0.510 4.690 4.320 -0.232 0.000 0.254 156 A C -1.890 175.759 177.584 0.108 0.000 1.091 156 A CA -1.317 50.759 52.037 0.065 0.000 0.768 156 A CB -0.273 18.746 19.000 0.033 0.000 1.028 156 A HN 0.404 nan 8.150 nan 0.000 0.498 157 P HA 0.171 nan 4.420 nan 0.000 0.269 157 P C -0.329 177.040 177.300 0.116 0.000 1.215 157 P CA -0.167 63.021 63.100 0.147 0.000 0.780 157 P CB 0.653 32.425 31.700 0.121 0.000 0.898 158 V N 3.311 123.307 119.914 0.137 0.000 2.546 158 V HA 0.202 4.183 4.120 -0.232 0.000 0.284 158 V C 0.685 176.880 176.094 0.168 0.000 1.050 158 V CA 0.064 62.400 62.300 0.059 0.000 0.981 158 V CB 0.533 32.338 31.823 -0.030 0.000 0.990 158 V HN 0.496 nan 8.190 nan 0.000 0.474 159 K N 4.127 124.583 120.400 0.094 0.000 2.375 159 K HA 0.570 4.751 4.320 -0.232 0.000 0.249 159 K C -1.428 175.230 176.600 0.097 0.000 0.942 159 K CA -0.983 55.386 56.287 0.136 0.000 0.806 159 K CB 2.640 35.203 32.500 0.104 0.000 1.227 159 K HN 0.398 nan 8.250 nan 0.000 0.430 160 L N 1.453 122.769 121.223 0.154 0.000 2.282 160 L HA 0.547 4.748 4.340 -0.232 0.000 0.288 160 L C -0.047 176.977 176.870 0.258 0.000 1.033 160 L CA 0.390 55.309 54.840 0.131 0.000 0.807 160 L CB 1.286 43.414 42.059 0.114 0.000 1.209 160 L HN 0.807 nan 8.230 nan 0.000 0.423 161 G N 1.729 110.623 108.800 0.156 0.000 3.262 161 G HA2 0.517 4.337 3.960 -0.232 0.000 0.229 161 G HA3 0.517 4.337 3.960 -0.232 0.000 0.229 161 G C 0.228 175.208 174.900 0.133 0.000 1.280 161 G CA -0.450 44.776 45.100 0.211 0.000 0.951 161 G HN 1.323 nan 8.290 nan 0.000 0.589 162 G N -1.424 107.417 108.800 0.069 0.000 2.225 162 G HA2 -0.226 3.595 3.960 -0.232 0.000 0.264 162 G HA3 -0.226 3.595 3.960 -0.232 0.000 0.264 162 G C 0.294 175.105 174.900 -0.148 0.000 1.060 162 G CA 0.428 45.537 45.100 0.014 0.000 0.833 162 G HN 0.547 nan 8.290 nan 0.000 0.498 163 F N 0.918 120.814 119.950 -0.089 0.000 2.695 163 F HA 0.317 4.737 4.527 -0.180 0.000 0.301 163 F C 2.276 178.021 175.800 -0.091 0.000 1.182 163 F CA 0.597 58.474 58.000 -0.204 0.000 1.412 163 F CB 0.344 39.332 39.000 -0.019 0.000 1.056 163 F HN 0.263 nan 8.300 nan 0.000 0.522 164 G N -0.102 108.739 108.800 0.068 0.000 2.509 164 G HA2 -0.120 3.701 3.960 -0.232 0.000 0.218 164 G HA3 -0.120 3.701 3.960 -0.232 0.000 0.218 164 G C 1.252 176.217 174.900 0.108 0.000 1.124 164 G CA 1.286 46.450 45.100 0.105 0.000 0.776 164 G HN 0.372 nan 8.290 nan 0.000 0.547 165 V N -3.436 116.509 119.914 0.052 0.000 3.159 165 V HA 0.759 4.739 4.120 -0.232 0.000 0.333 165 V C 0.864 177.003 176.094 0.076 0.000 1.424 165 V CA -0.476 61.875 62.300 0.085 0.000 1.125 165 V CB -0.280 31.603 31.823 0.099 0.000 1.075 165 V HN 0.331 nan 8.190 nan 0.000 0.482 166 A N 1.958 124.818 122.820 0.067 0.000 2.425 166 A HA 0.763 4.944 4.320 -0.232 0.000 0.242 166 A C -0.189 177.479 177.584 0.141 0.000 1.077 166 A CA 0.113 52.229 52.037 0.131 0.000 0.781 166 A CB 0.044 19.217 19.000 0.288 0.000 1.020 166 A HN 1.054 nan 8.150 nan 0.000 0.494 167 I N -1.618 119.036 120.570 0.141 0.000 2.769 167 I HA 0.385 4.416 4.170 -0.232 0.000 0.298 167 I C -0.359 175.811 176.117 0.088 0.000 1.128 167 I CA -0.891 60.471 61.300 0.104 0.000 1.031 167 I CB 1.616 39.667 38.000 0.085 0.000 1.235 167 I HN 0.503 nan 8.210 nan 0.000 0.423 168 Q N 3.479 123.316 119.800 0.061 0.000 2.332 168 Q HA 0.438 4.638 4.340 -0.232 0.000 0.263 168 Q C -0.893 175.120 176.000 0.020 0.000 0.979 168 Q CA -0.040 55.786 55.803 0.038 0.000 0.885 168 Q CB 1.356 30.110 28.738 0.028 0.000 1.218 168 Q HN 0.610 nan 8.270 nan 0.000 0.405 169 L N 1.100 122.328 121.223 0.009 0.000 2.357 169 L HA 0.447 4.648 4.340 -0.232 0.000 0.273 169 L C 1.067 177.929 176.870 -0.014 0.000 1.080 169 L CA -0.574 54.257 54.840 -0.014 0.000 0.803 169 L CB 0.998 43.042 42.059 -0.024 0.000 1.174 169 L HN 0.632 nan 8.230 nan 0.000 0.443 170 G N 0.262 109.048 108.800 -0.023 0.000 2.588 170 G HA2 0.099 3.920 3.960 -0.232 0.000 0.278 170 G HA3 0.099 3.920 3.960 -0.232 0.000 0.278 170 G C 0.808 175.697 174.900 -0.018 0.000 1.307 170 G CA -0.286 44.803 45.100 -0.019 0.000 1.016 170 G HN 0.793 nan 8.290 nan 0.000 0.503 171 E N -0.534 119.658 120.200 -0.015 0.000 2.333 171 E HA -0.178 4.032 4.350 -0.232 0.000 0.198 171 E C 2.168 178.759 176.600 -0.015 0.000 1.007 171 E CA 1.547 57.940 56.400 -0.012 0.000 0.845 171 E CB -0.458 29.236 29.700 -0.009 0.000 0.766 171 E HN 0.401 nan 8.360 nan 0.000 0.507 172 S N 0.083 115.770 115.700 -0.022 0.000 2.436 172 S HA 0.198 4.528 4.470 -0.232 0.000 0.228 172 S C 1.821 176.405 174.600 -0.027 0.000 1.014 172 S CA 0.660 58.845 58.200 -0.025 0.000 0.950 172 S CB -0.142 63.039 63.200 -0.032 0.000 0.784 172 S HN 0.540 nan 8.310 nan 0.000 0.504 173 G N 0.579 109.360 108.800 -0.032 0.000 2.176 173 G HA2 -0.199 3.622 3.960 -0.232 0.000 0.253 173 G HA3 -0.199 3.622 3.960 -0.232 0.000 0.253 173 G C -0.180 174.689 174.900 -0.051 0.000 0.979 173 G CA 0.375 45.455 45.100 -0.034 0.000 0.641 173 G HN 0.549 nan 8.290 nan 0.000 0.530 174 L N -0.030 121.149 121.223 -0.073 0.000 2.354 174 L HA 0.822 5.023 4.340 -0.232 0.000 0.264 174 L C 0.266 177.028 176.870 -0.181 0.000 1.008 174 L CA -1.557 53.209 54.840 -0.124 0.000 0.819 174 L CB 2.427 44.426 42.059 -0.100 0.000 1.339 174 L HN 0.268 nan 8.230 nan 0.000 0.420 175 V N -0.763 118.948 119.914 -0.338 0.000 2.555 175 V HA 0.888 4.868 4.120 -0.232 0.000 0.302 175 V C 0.057 175.914 176.094 -0.394 0.000 1.038 175 V CA -0.798 61.290 62.300 -0.354 0.000 0.887 175 V CB 1.407 33.001 31.823 -0.382 0.000 0.991 175 V HN 0.808 nan 8.190 nan 0.000 0.434 176 A N 3.117 125.810 122.820 -0.212 0.000 2.363 176 A HA 0.950 5.131 4.320 -0.232 0.000 0.270 176 A C 0.731 178.253 177.584 -0.103 0.000 1.121 176 A CA 0.469 52.423 52.037 -0.138 0.000 0.800 176 A CB 0.162 19.116 19.000 -0.077 0.000 1.052 176 A HN 2.609 nan 8.150 nan 0.000 0.493 177 G N 0.151 108.930 108.800 -0.035 0.000 2.353 177 G HA2 0.543 4.363 3.960 -0.232 0.000 0.308 177 G HA3 0.543 4.363 3.960 -0.232 0.000 0.308 177 G C -0.035 174.951 174.900 0.144 0.000 1.418 177 G CA 0.044 45.172 45.100 0.047 0.000 0.966 177 G HN 1.405 nan 8.290 nan 0.000 0.638 178 G N -0.826 108.049 108.800 0.124 0.000 2.975 178 G HA2 0.545 4.365 3.960 -0.232 0.000 0.159 178 G HA3 0.545 4.365 3.960 -0.232 0.000 0.159 178 G C 0.021 174.994 174.900 0.123 0.000 1.525 178 G CA -0.672 44.493 45.100 0.108 0.000 1.075 178 G HN 0.664 nan 8.290 nan 0.000 0.574 179 R N -0.514 120.036 120.500 0.083 0.000 2.234 179 R HA 0.481 4.681 4.340 -0.232 0.000 0.324 179 R C -1.122 175.236 176.300 0.096 0.000 1.054 179 R CA -0.182 55.960 56.100 0.069 0.000 0.912 179 R CB 1.391 31.749 30.300 0.097 0.000 1.030 179 R HN 0.207 nan 8.270 nan 0.000 0.455 180 V N 2.578 122.531 119.914 0.065 0.000 2.876 180 V HA 0.836 4.817 4.120 -0.232 0.000 0.312 180 V C 0.109 176.248 176.094 0.074 0.000 1.085 180 V CA 0.561 62.916 62.300 0.092 0.000 0.945 180 V CB 1.669 33.566 31.823 0.123 0.000 1.017 180 V HN 1.007 nan 8.190 nan 0.000 0.428 181 G N 4.339 113.206 108.800 0.112 0.000 2.472 181 G HA2 -0.014 3.807 3.960 -0.232 0.000 0.205 181 G HA3 -0.014 3.807 3.960 -0.232 0.000 0.205 181 G C -0.309 174.679 174.900 0.147 0.000 1.270 181 G CA -0.177 44.999 45.100 0.127 0.000 0.974 181 G HN 1.286 nan 8.290 nan 0.000 0.542 182 T N 2.685 117.349 114.554 0.183 0.000 2.786 182 T HA 0.582 4.793 4.350 -0.232 0.000 0.283 182 T C -1.437 173.339 174.700 0.126 0.000 0.992 182 T CA -0.565 61.650 62.100 0.192 0.000 0.954 182 T CB 2.267 71.354 68.868 0.364 0.000 0.934 182 T HN 0.304 nan 8.240 nan 0.000 0.440 183 P HA -0.209 nan 4.420 nan 0.000 0.218 183 P C 1.466 178.624 177.300 -0.236 0.000 1.152 183 P CA 1.316 64.198 63.100 -0.364 0.000 0.857 183 P CB 0.081 31.131 31.700 -1.083 0.000 0.787 184 H N -2.650 116.323 119.070 -0.161 0.000 2.456 184 H HA -0.001 4.413 4.556 -0.237 0.000 0.296 184 H C 1.304 176.388 175.328 -0.408 0.000 1.079 184 H CA 1.143 56.974 56.048 -0.363 0.000 1.322 184 H CB -0.488 28.843 29.762 -0.719 0.000 1.388 184 H HN 0.294 nan 8.280 nan 0.000 0.538 185 F N -0.638 119.478 119.950 0.278 0.000 2.682 185 F HA 0.246 4.690 4.527 -0.138 0.000 0.308 185 F C 0.916 176.875 175.800 0.265 0.000 1.093 185 F CA -0.307 57.870 58.000 0.294 0.000 1.244 185 F CB 0.233 39.359 39.000 0.210 0.000 1.052 185 F HN -0.140 nan 8.300 nan 0.000 0.573 186 M N 1.492 121.239 119.600 0.246 0.000 2.238 186 M HA 0.297 4.637 4.480 -0.232 0.000 0.350 186 M C 0.542 176.679 176.300 -0.271 0.000 1.321 186 M CA -0.274 55.044 55.300 0.031 0.000 1.097 186 M CB 0.645 33.267 32.600 0.035 0.000 1.713 186 M HN 0.162 nan 8.290 nan 0.000 0.455 187 A N 5.933 128.459 122.820 -0.489 0.000 2.407 187 A HA 0.312 4.492 4.320 -0.232 0.000 0.248 187 A C -1.795 175.252 177.584 -0.894 0.000 1.082 187 A CA -1.362 50.032 52.037 -1.071 0.000 0.785 187 A CB -0.264 18.364 19.000 -0.620 0.000 1.020 187 A HN 0.622 nan 8.150 nan 0.000 0.489 188 P HA -0.239 nan 4.420 nan 0.000 0.216 188 P C 1.293 178.294 177.300 -0.498 0.000 1.154 188 P CA 1.829 64.481 63.100 -0.747 0.000 0.865 188 P CB 0.093 31.375 31.700 -0.697 0.000 0.789 189 E N -0.370 119.590 120.200 -0.400 0.000 2.268 189 E HA -0.080 4.130 4.350 -0.232 0.000 0.195 189 E C 1.767 178.246 176.600 -0.201 0.000 0.995 189 E CA 1.145 57.409 56.400 -0.228 0.000 0.836 189 E CB -1.234 28.401 29.700 -0.109 0.000 0.763 189 E HN 0.123 nan 8.360 nan 0.000 0.491 190 V N 1.539 121.248 119.914 -0.341 0.000 2.407 190 V HA -0.166 3.814 4.120 -0.232 0.000 0.245 190 V C 2.686 178.617 176.094 -0.270 0.000 1.041 190 V CA 1.281 63.361 62.300 -0.366 0.000 1.040 190 V CB -0.254 31.258 31.823 -0.517 0.000 0.671 190 V HN 0.100 nan 8.190 nan 0.000 0.455 191 V N -0.078 119.618 119.914 -0.363 0.000 2.407 191 V HA -0.218 3.763 4.120 -0.232 0.000 0.248 191 V C 2.143 178.020 176.094 -0.361 0.000 1.055 191 V CA 1.735 63.759 62.300 -0.461 0.000 1.049 191 V CB -0.769 30.657 31.823 -0.662 0.000 0.662 191 V HN 0.518 nan 8.190 nan 0.000 0.455 192 K N -0.391 119.824 120.400 -0.308 0.000 2.487 192 K HA 0.164 4.345 4.320 -0.232 0.000 0.192 192 K C 0.409 176.951 176.600 -0.097 0.000 1.027 192 K CA -0.125 56.041 56.287 -0.202 0.000 1.054 192 K CB 0.059 32.433 32.500 -0.210 0.000 0.824 192 K HN 0.310 nan 8.250 nan 0.000 0.510 193 R N 1.175 121.629 120.500 -0.077 0.000 3.525 193 R HA -0.175 4.026 4.340 -0.232 0.000 0.276 193 R C -0.981 175.331 176.300 0.021 0.000 1.116 193 R CA 0.699 56.796 56.100 -0.005 0.000 0.745 193 R CB -1.981 28.319 30.300 -0.000 0.000 1.185 193 R HN 0.407 nan 8.270 nan 0.000 0.454 194 E N 0.412 120.629 120.200 0.029 0.000 2.250 194 E HA 0.309 4.519 4.350 -0.232 0.000 0.269 194 E C -2.361 174.302 176.600 0.105 0.000 1.018 194 E CA -2.290 54.131 56.400 0.035 0.000 0.873 194 E CB 0.892 30.588 29.700 -0.005 0.000 1.134 194 E HN -0.096 nan 8.360 nan 0.000 0.403 195 P HA -0.016 nan 4.420 nan 0.000 0.267 195 P C -1.400 175.907 177.300 0.012 0.000 1.209 195 P CA 0.597 63.668 63.100 -0.049 0.000 0.763 195 P CB -0.043 31.621 31.700 -0.060 0.000 0.816 196 Y N 1.534 121.815 120.300 -0.031 0.000 2.665 196 Y HA 0.911 5.323 4.550 -0.229 0.000 0.336 196 Y C 0.342 176.231 175.900 -0.019 0.000 1.085 196 Y CA -1.023 57.059 58.100 -0.031 0.000 1.096 196 Y CB 0.821 39.256 38.460 -0.041 0.000 1.301 196 Y HN 0.515 nan 8.280 nan 0.000 0.493 197 G N 0.448 109.371 108.800 0.205 0.000 2.894 197 G HA2 0.191 4.011 3.960 -0.232 0.000 0.164 197 G HA3 0.191 4.011 3.960 -0.232 0.000 0.164 197 G C -0.293 174.675 174.900 0.112 0.000 1.180 197 G CA -0.851 44.309 45.100 0.100 0.000 0.997 197 G HN 0.521 nan 8.290 nan 0.000 0.572 198 K N 0.795 121.180 120.400 -0.025 0.000 2.113 198 K HA -0.077 4.104 4.320 -0.232 0.000 0.208 198 K C -0.736 175.915 176.600 0.084 0.000 1.047 198 K CA 1.948 58.138 56.287 -0.161 0.000 0.928 198 K CB -0.586 31.695 32.500 -0.365 0.000 0.716 198 K HN 0.132 nan 8.250 nan 0.000 0.446 199 P HA -0.179 nan 4.420 nan 0.000 0.222 199 P C 1.359 178.778 177.300 0.198 0.000 1.142 199 P CA 1.075 64.278 63.100 0.171 0.000 0.788 199 P CB -0.165 31.617 31.700 0.136 0.000 0.767 200 V N -3.277 116.736 119.914 0.165 0.000 2.515 200 V HA -0.170 3.811 4.120 -0.232 0.000 0.250 200 V C 1.700 177.919 176.094 0.210 0.000 1.058 200 V CA 2.000 64.378 62.300 0.130 0.000 1.064 200 V CB -1.233 30.596 31.823 0.009 0.000 0.675 200 V HN -0.020 nan 8.190 nan 0.000 0.461 201 D N 0.797 121.340 120.400 0.239 0.000 2.149 201 D HA -0.042 4.458 4.640 -0.232 0.000 0.201 201 D C 2.305 178.716 176.300 0.185 0.000 0.972 201 D CA 1.539 55.675 54.000 0.227 0.000 0.835 201 D CB -0.146 40.856 40.800 0.337 0.000 0.966 201 D HN 0.448 nan 8.370 nan 0.000 0.476 202 V N 0.946 120.992 119.914 0.219 0.000 2.343 202 V HA -0.200 3.780 4.120 -0.232 0.000 0.247 202 V C 2.204 178.400 176.094 0.171 0.000 1.051 202 V CA 1.242 63.638 62.300 0.161 0.000 1.036 202 V CB -0.469 31.458 31.823 0.173 0.000 0.654 202 V HN 0.384 nan 8.190 nan 0.000 0.451 203 W N 1.436 122.776 121.300 0.067 0.000 2.333 203 W HA -0.174 4.341 4.660 -0.243 0.000 0.316 203 W C 2.284 178.858 176.519 0.092 0.000 1.215 203 W CA 2.243 59.628 57.345 0.068 0.000 1.278 203 W CB -0.877 28.612 29.460 0.050 0.000 1.154 203 W HN 0.354 nan 8.180 nan 0.000 0.486 204 G N 0.574 109.598 108.800 0.373 0.000 2.529 204 G HA2 -0.363 3.457 3.960 -0.232 0.000 0.219 204 G HA3 -0.363 3.457 3.960 -0.232 0.000 0.219 204 G C 1.624 176.596 174.900 0.119 0.000 1.177 204 G CA 1.710 46.973 45.100 0.273 0.000 0.773 204 G HN 0.369 nan 8.290 nan 0.000 0.573 205 C N 0.736 120.063 119.300 0.045 0.000 2.411 205 C HA 0.069 4.389 4.460 -0.232 0.000 0.279 205 C C 3.200 178.169 174.990 -0.034 0.000 1.288 205 C CA 0.738 59.752 59.018 -0.007 0.000 1.764 205 C CB -1.178 26.552 27.740 -0.015 0.000 1.974 205 C HN 0.547 nan 8.230 nan 0.000 0.498 206 G N -0.041 108.699 108.800 -0.099 0.000 2.403 206 G HA2 -0.082 3.738 3.960 -0.232 0.000 0.216 206 G HA3 -0.082 3.738 3.960 -0.232 0.000 0.216 206 G C 1.632 176.413 174.900 -0.198 0.000 1.154 206 G CA 1.131 46.111 45.100 -0.199 0.000 0.784 206 G HN 0.404 nan 8.290 nan 0.000 0.538 207 V N 1.352 121.159 119.914 -0.178 0.000 2.307 207 V HA -0.137 3.843 4.120 -0.232 0.000 0.245 207 V C 2.766 178.903 176.094 0.072 0.000 1.045 207 V CA 1.367 63.627 62.300 -0.067 0.000 1.024 207 V CB -0.435 31.460 31.823 0.120 0.000 0.651 207 V HN 0.374 nan 8.190 nan 0.000 0.449 208 I N -0.412 120.219 120.570 0.102 0.000 2.208 208 I HA -0.278 3.753 4.170 -0.232 0.000 0.245 208 I C 2.448 178.576 176.117 0.019 0.000 1.097 208 I CA 1.517 62.847 61.300 0.051 0.000 1.363 208 I CB -0.397 37.601 38.000 -0.002 0.000 1.051 208 I HN 0.316 nan 8.210 nan 0.000 0.413 209 L N 0.389 121.621 121.223 0.014 0.000 2.046 209 L HA -0.227 3.974 4.340 -0.232 0.000 0.208 209 L C 2.311 179.183 176.870 0.003 0.000 1.077 209 L CA 1.753 56.595 54.840 0.003 0.000 0.747 209 L CB -0.832 41.200 42.059 -0.045 0.000 0.896 209 L HN 0.096 nan 8.230 nan 0.000 0.432 210 F N -0.026 119.859 119.950 -0.108 0.000 2.091 210 F HA -0.279 4.102 4.527 -0.243 0.000 0.299 210 F C 2.223 177.970 175.800 -0.089 0.000 1.103 210 F CA 2.069 60.057 58.000 -0.020 0.000 1.228 210 F CB -0.221 38.673 39.000 -0.177 0.000 0.984 210 F HN 0.088 nan 8.300 nan 0.000 0.477 211 I N -0.905 119.708 120.570 0.072 0.000 2.252 211 I HA -0.290 3.741 4.170 -0.232 0.000 0.245 211 I C 2.150 178.150 176.117 -0.196 0.000 1.102 211 I CA 0.633 61.833 61.300 -0.167 0.000 1.385 211 I CB -0.532 37.240 38.000 -0.380 0.000 1.064 211 I HN 0.095 nan 8.210 nan 0.000 0.414 212 L N 0.130 121.295 121.223 -0.096 0.000 2.079 212 L HA -0.189 4.012 4.340 -0.232 0.000 0.210 212 L C 2.242 179.116 176.870 0.007 0.000 1.081 212 L CA 1.893 56.745 54.840 0.020 0.000 0.752 212 L CB -0.637 41.498 42.059 0.127 0.000 0.896 212 L HN 0.221 nan 8.230 nan 0.000 0.433 213 L N -2.064 119.028 121.223 -0.219 0.000 2.307 213 L HA -0.009 4.192 4.340 -0.232 0.000 0.211 213 L C 1.994 178.438 176.870 -0.710 0.000 1.099 213 L CA 1.037 55.600 54.840 -0.461 0.000 0.816 213 L CB -0.220 41.419 42.059 -0.699 0.000 0.952 213 L HN 0.379 nan 8.230 nan 0.000 0.455 214 S N -2.452 112.820 115.700 -0.712 0.000 2.628 214 S HA 0.260 4.590 4.470 -0.232 0.000 0.246 214 S C 1.440 175.841 174.600 -0.332 0.000 1.062 214 S CA 0.407 58.186 58.200 -0.702 0.000 1.028 214 S CB 1.101 63.700 63.200 -1.003 0.000 0.985 214 S HN 0.340 nan 8.310 nan 0.000 0.551 215 G N 0.840 109.477 108.800 -0.271 0.000 2.148 215 G HA2 -0.251 3.570 3.960 -0.232 0.000 0.254 215 G HA3 -0.251 3.570 3.960 -0.232 0.000 0.254 215 G C 0.124 174.904 174.900 -0.200 0.000 0.981 215 G CA 0.103 45.059 45.100 -0.240 0.000 0.670 215 G HN 0.733 nan 8.290 nan 0.000 0.528 216 C N 0.064 119.303 119.300 -0.102 0.000 2.529 216 C HA 0.768 5.089 4.460 -0.232 0.000 0.329 216 C C 0.802 175.814 174.990 0.037 0.000 1.194 216 C CA -1.102 57.920 59.018 0.007 0.000 1.779 216 C CB 1.327 29.180 27.740 0.187 0.000 2.322 216 C HN 0.431 nan 8.230 nan 0.000 0.500 217 L N 3.835 124.991 121.223 -0.112 0.000 2.305 217 L HA 0.273 4.473 4.340 -0.232 0.000 0.281 217 L C -1.039 175.622 176.870 -0.349 0.000 1.085 217 L CA -0.985 53.732 54.840 -0.206 0.000 0.813 217 L CB 1.154 43.117 42.059 -0.160 0.000 1.157 217 L HN 0.563 nan 8.230 nan 0.000 0.436 218 P HA -0.072 nan 4.420 nan 0.000 0.220 218 P C -0.262 176.455 177.300 -0.972 0.000 1.152 218 P CA 1.095 63.257 63.100 -1.563 0.000 0.812 218 P CB 0.221 30.408 31.700 -2.521 0.000 0.792 219 F N 0.466 120.365 119.950 -0.086 0.000 2.499 219 F HA 0.460 4.842 4.527 -0.241 0.000 0.333 219 F C 0.264 176.173 175.800 0.182 0.000 1.138 219 F CA -1.298 56.726 58.000 0.041 0.000 0.945 219 F CB 1.033 40.055 39.000 0.037 0.000 1.181 219 F HN -0.066 nan 8.300 nan 0.000 0.435 220 Y N 0.056 120.461 120.300 0.176 0.000 2.829 220 Y HA 0.944 5.353 4.550 -0.235 0.000 0.322 220 Y C 0.235 176.218 175.900 0.139 0.000 1.357 220 Y CA -1.315 56.884 58.100 0.166 0.000 1.081 220 Y CB 1.201 39.709 38.460 0.080 0.000 1.339 220 Y HN 1.008 nan 8.280 nan 0.000 0.469 221 G N 0.153 109.094 108.800 0.236 0.000 2.451 221 G HA2 0.004 3.825 3.960 -0.232 0.000 0.208 221 G HA3 0.004 3.825 3.960 -0.232 0.000 0.208 221 G C -0.109 174.839 174.900 0.080 0.000 1.248 221 G CA -0.249 44.909 45.100 0.095 0.000 0.989 221 G HN 1.114 nan 8.290 nan 0.000 0.559 222 T N -0.375 114.204 114.554 0.040 0.000 3.193 222 T HA 0.323 4.533 4.350 -0.232 0.000 0.407 222 T C 2.097 176.810 174.700 0.020 0.000 1.146 222 T CA 1.781 63.902 62.100 0.035 0.000 1.085 222 T CB -0.043 68.843 68.868 0.030 0.000 1.424 222 T HN 0.672 nan 8.240 nan 0.000 0.521 223 K N 0.665 121.079 120.400 0.023 0.000 2.005 223 K HA 0.027 4.208 4.320 -0.232 0.000 0.206 223 K C 2.313 178.990 176.600 0.127 0.000 1.044 223 K CA 1.315 57.619 56.287 0.028 0.000 0.942 223 K CB -0.155 32.359 32.500 0.023 0.000 0.727 223 K HN 0.653 nan 8.250 nan 0.000 0.439 224 E N 1.302 121.557 120.200 0.091 0.000 2.371 224 E HA -0.099 4.111 4.350 -0.232 0.000 0.194 224 E C 1.843 178.556 176.600 0.189 0.000 1.012 224 E CA 0.756 57.233 56.400 0.129 0.000 0.860 224 E CB 0.005 29.713 29.700 0.013 0.000 0.811 224 E HN 0.184 nan 8.360 nan 0.000 0.502 225 R N 0.386 120.950 120.500 0.108 0.000 2.090 225 R HA 0.105 4.306 4.340 -0.232 0.000 0.228 225 R C 2.570 178.917 176.300 0.078 0.000 1.110 225 R CA 0.723 56.860 56.100 0.062 0.000 0.973 225 R CB -0.190 30.105 30.300 -0.008 0.000 0.869 225 R HN 0.222 nan 8.270 nan 0.000 0.440 226 L N -0.062 121.230 121.223 0.114 0.000 2.005 226 L HA -0.187 4.013 4.340 -0.232 0.000 0.207 226 L C 2.238 179.241 176.870 0.222 0.000 1.072 226 L CA 1.231 56.158 54.840 0.144 0.000 0.744 226 L CB -0.373 41.724 42.059 0.062 0.000 0.895 226 L HN 0.107 nan 8.230 nan 0.000 0.433 227 F N 1.196 121.276 119.950 0.218 0.000 2.027 227 F HA -0.362 4.025 4.527 -0.232 0.000 0.297 227 F C 2.395 178.147 175.800 -0.081 0.000 1.129 227 F CA 2.389 60.425 58.000 0.061 0.000 1.195 227 F CB -0.219 38.818 39.000 0.062 0.000 0.960 227 F HN 0.103 nan 8.300 nan 0.000 0.485 228 E N -0.266 120.012 120.200 0.129 0.000 2.110 228 E HA -0.122 4.089 4.350 -0.232 0.000 0.193 228 E C 2.470 179.018 176.600 -0.087 0.000 0.988 228 E CA 0.874 57.264 56.400 -0.017 0.000 0.804 228 E CB -0.714 29.046 29.700 0.100 0.000 0.745 228 E HN 0.627 nan 8.360 nan 0.000 0.458 229 G N 1.295 110.081 108.800 -0.024 0.000 2.446 229 G HA2 -0.252 3.569 3.960 -0.232 0.000 0.217 229 G HA3 -0.252 3.569 3.960 -0.232 0.000 0.217 229 G C 1.593 176.394 174.900 -0.166 0.000 1.168 229 G CA 0.710 45.832 45.100 0.036 0.000 0.771 229 G HN 0.118 nan 8.290 nan 0.000 0.551 230 I N 0.274 120.574 120.570 -0.451 0.000 2.163 230 I HA -0.094 3.936 4.170 -0.232 0.000 0.240 230 I C 2.650 178.440 176.117 -0.544 0.000 1.081 230 I CA 0.830 61.644 61.300 -0.810 0.000 1.353 230 I CB -0.194 37.423 38.000 -0.638 0.000 1.054 230 I HN 0.108 nan 8.210 nan 0.000 0.407 231 I N 0.436 120.706 120.570 -0.499 0.000 2.361 231 I HA -0.259 3.772 4.170 -0.232 0.000 0.251 231 I C 2.259 178.219 176.117 -0.263 0.000 1.133 231 I CA 1.274 62.301 61.300 -0.455 0.000 1.413 231 I CB -0.094 37.533 38.000 -0.621 0.000 1.073 231 I HN 0.096 nan 8.210 nan 0.000 0.424 232 K N 0.589 120.881 120.400 -0.179 0.000 2.305 232 K HA 0.128 4.308 4.320 -0.232 0.000 0.199 232 K C 1.105 177.704 176.600 -0.002 0.000 1.047 232 K CA 0.769 57.009 56.287 -0.078 0.000 0.976 232 K CB -0.146 32.326 32.500 -0.047 0.000 0.765 232 K HN 0.300 nan 8.250 nan 0.000 0.474 233 G N 1.454 110.282 108.800 0.047 0.000 2.221 233 G HA2 -0.256 3.565 3.960 -0.232 0.000 0.265 233 G HA3 -0.256 3.565 3.960 -0.232 0.000 0.265 233 G C -0.591 174.489 174.900 0.299 0.000 1.041 233 G CA 0.076 45.352 45.100 0.295 0.000 0.807 233 G HN 0.079 nan 8.290 nan 0.000 0.502 234 K N 0.350 120.901 120.400 0.251 0.000 2.231 234 K HA 0.413 4.594 4.320 -0.232 0.000 0.275 234 K C 0.031 176.760 176.600 0.214 0.000 1.105 234 K CA -0.309 56.042 56.287 0.108 0.000 0.931 234 K CB 0.333 32.860 32.500 0.046 0.000 1.296 234 K HN 0.676 nan 8.250 nan 0.000 0.446 235 Y N -0.271 120.048 120.300 0.032 0.000 2.536 235 Y HA 0.585 5.002 4.550 -0.221 0.000 0.347 235 Y C -0.468 175.359 175.900 -0.122 0.000 1.000 235 Y CA -1.385 56.604 58.100 -0.186 0.000 1.051 235 Y CB 1.350 39.443 38.460 -0.612 0.000 1.259 235 Y HN -0.014 nan 8.280 nan 0.000 0.468 236 K N 3.831 124.286 120.400 0.091 0.000 2.292 236 K HA 0.406 4.586 4.320 -0.232 0.000 0.257 236 K C -1.177 175.488 176.600 0.108 0.000 0.940 236 K CA -0.790 55.527 56.287 0.049 0.000 0.811 236 K CB 2.183 34.720 32.500 0.062 0.000 1.120 236 K HN 0.921 nan 8.250 nan 0.000 0.428 237 M N 2.673 122.200 119.600 -0.122 0.000 2.589 237 M HA 0.117 4.458 4.480 -0.232 0.000 0.340 237 M C 0.311 176.536 176.300 -0.125 0.000 1.308 237 M CA -0.371 54.608 55.300 -0.535 0.000 1.332 237 M CB 0.064 32.083 32.600 -0.968 0.000 1.219 237 M HN 0.350 nan 8.290 nan 0.000 0.467 238 N N 4.191 122.990 118.700 0.165 0.000 2.417 238 N HA 0.023 4.623 4.740 -0.232 0.000 0.272 238 N C -1.887 173.778 175.510 0.260 0.000 1.304 238 N CA -0.768 52.410 53.050 0.213 0.000 0.906 238 N CB 1.068 39.685 38.487 0.217 0.000 1.135 238 N HN 0.267 nan 8.380 nan 0.000 0.483 239 P HA -0.081 nan 4.420 nan 0.000 0.226 239 P C 1.313 178.653 177.300 0.065 0.000 1.146 239 P CA 0.506 63.667 63.100 0.102 0.000 0.773 239 P CB 0.265 31.989 31.700 0.040 0.000 0.772 240 R N 0.501 121.047 120.500 0.077 0.000 2.096 240 R HA -0.167 4.034 4.340 -0.232 0.000 0.240 240 R C 1.991 178.326 176.300 0.057 0.000 1.139 240 R CA 1.761 57.895 56.100 0.056 0.000 0.952 240 R CB -0.551 29.781 30.300 0.054 0.000 0.854 240 R HN 0.399 nan 8.270 nan 0.000 0.436 241 Q N -2.632 117.182 119.800 0.022 0.000 2.378 241 Q HA -0.033 4.167 4.340 -0.232 0.000 0.229 241 Q C 1.747 177.630 176.000 -0.194 0.000 0.882 241 Q CA 0.351 56.098 55.803 -0.092 0.000 0.936 241 Q CB -0.391 28.200 28.738 -0.245 0.000 1.092 241 Q HN 0.292 nan 8.270 nan 0.000 0.535 242 W N 3.023 124.273 121.300 -0.082 0.000 2.905 242 W HA 0.030 4.546 4.660 -0.240 0.000 0.251 242 W C 2.248 178.703 176.519 -0.108 0.000 1.305 242 W CA 1.116 58.388 57.345 -0.122 0.000 1.465 242 W CB 0.381 29.750 29.460 -0.152 0.000 1.122 242 W HN 0.267 nan 8.180 nan 0.000 0.659 243 S N -1.353 114.359 115.700 0.020 0.000 2.481 243 S HA -0.130 4.200 4.470 -0.232 0.000 0.231 243 S C 1.179 175.664 174.600 -0.192 0.000 0.996 243 S CA 0.866 58.994 58.200 -0.119 0.000 0.942 243 S CB -0.564 62.492 63.200 -0.239 0.000 0.768 243 S HN 0.350 nan 8.310 nan 0.000 0.520 244 H N 0.328 119.419 119.070 0.035 0.000 2.517 244 H HA 0.477 4.893 4.556 -0.234 0.000 0.282 244 H C -0.233 175.152 175.328 0.096 0.000 1.023 244 H CA -0.171 55.904 56.048 0.045 0.000 1.169 244 H CB 0.003 29.756 29.762 -0.016 0.000 1.454 244 H HN 0.427 nan 8.280 nan 0.000 0.556 245 I N 1.512 122.166 120.570 0.140 0.000 2.441 245 I HA 0.065 4.096 4.170 -0.232 0.000 0.295 245 I C 0.637 176.772 176.117 0.030 0.000 0.994 245 I CA -0.718 60.618 61.300 0.060 0.000 1.144 245 I CB 1.710 39.669 38.000 -0.067 0.000 1.314 245 I HN 0.043 nan 8.210 nan 0.000 0.445 246 S N 3.138 118.694 115.700 -0.241 0.000 2.576 246 S HA 0.049 4.380 4.470 -0.232 0.000 0.272 246 S C 0.845 175.345 174.600 -0.167 0.000 1.352 246 S CA -0.272 57.673 58.200 -0.424 0.000 1.021 246 S CB 1.184 63.862 63.200 -0.871 0.000 0.887 246 S HN 0.693 nan 8.310 nan 0.000 0.542 247 E N 1.085 121.238 120.200 -0.078 0.000 2.152 247 E HA -0.041 4.170 4.350 -0.232 0.000 0.192 247 E C 2.127 178.700 176.600 -0.045 0.000 0.983 247 E CA 1.238 57.619 56.400 -0.032 0.000 0.818 247 E CB -0.494 29.217 29.700 0.018 0.000 0.758 247 E HN 0.696 nan 8.360 nan 0.000 0.467 248 S N -0.466 115.224 115.700 -0.017 0.000 2.359 248 S HA -0.239 4.092 4.470 -0.232 0.000 0.223 248 S C 2.063 176.595 174.600 -0.114 0.000 1.039 248 S CA 1.626 59.870 58.200 0.073 0.000 1.042 248 S CB -0.488 62.853 63.200 0.236 0.000 0.915 248 S HN 0.408 nan 8.310 nan 0.000 0.439 249 A N 0.901 123.410 122.820 -0.518 0.000 1.933 249 A HA -0.088 4.093 4.320 -0.232 0.000 0.218 249 A C 2.140 179.380 177.584 -0.573 0.000 1.175 249 A CA 1.682 53.054 52.037 -1.108 0.000 0.628 249 A CB -0.532 17.666 19.000 -1.336 0.000 0.814 249 A HN 0.630 nan 8.150 nan 0.000 0.444 250 K N -0.702 119.526 120.400 -0.286 0.000 2.057 250 K HA -0.172 4.009 4.320 -0.232 0.000 0.206 250 K C 1.830 178.331 176.600 -0.166 0.000 1.050 250 K CA 1.486 57.673 56.287 -0.167 0.000 0.935 250 K CB -0.231 32.215 32.500 -0.091 0.000 0.715 250 K HN 0.556 nan 8.250 nan 0.000 0.439 251 D N 1.034 121.360 120.400 -0.122 0.000 2.123 251 D HA -0.178 4.323 4.640 -0.232 0.000 0.196 251 D C 1.776 177.982 176.300 -0.157 0.000 0.992 251 D CA 0.846 54.814 54.000 -0.054 0.000 0.833 251 D CB 0.058 40.914 40.800 0.093 0.000 0.954 251 D HN 0.044 nan 8.370 nan 0.000 0.455 252 L N -0.176 120.804 121.223 -0.404 0.000 2.056 252 L HA -0.131 4.070 4.340 -0.232 0.000 0.207 252 L C 2.288 178.958 176.870 -0.332 0.000 1.078 252 L CA 0.928 55.408 54.840 -0.600 0.000 0.749 252 L CB -0.291 41.289 42.059 -0.798 0.000 0.901 252 L HN 0.081 nan 8.230 nan 0.000 0.433 253 V N 0.171 119.904 119.914 -0.302 0.000 2.287 253 V HA -0.308 3.673 4.120 -0.232 0.000 0.248 253 V C 2.618 178.605 176.094 -0.179 0.000 1.053 253 V CA 1.866 64.027 62.300 -0.232 0.000 1.027 253 V CB -0.705 30.993 31.823 -0.209 0.000 0.646 253 V HN 0.478 nan 8.190 nan 0.000 0.447 254 R N -0.319 120.120 120.500 -0.102 0.000 2.120 254 R HA -0.121 4.080 4.340 -0.232 0.000 0.234 254 R C 2.492 178.791 176.300 -0.002 0.000 1.123 254 R CA 1.326 57.432 56.100 0.010 0.000 0.975 254 R CB -0.337 29.979 30.300 0.027 0.000 0.866 254 R HN 0.490 nan 8.270 nan 0.000 0.446 255 R N 0.036 120.511 120.500 -0.041 0.000 2.119 255 R HA 0.054 4.255 4.340 -0.232 0.000 0.222 255 R C 2.220 178.515 176.300 -0.008 0.000 1.088 255 R CA 1.099 57.194 56.100 -0.008 0.000 0.984 255 R CB -0.024 30.270 30.300 -0.009 0.000 0.884 255 R HN 0.197 nan 8.270 nan 0.000 0.447 256 M N 0.166 119.723 119.600 -0.073 0.000 2.349 256 M HA -0.044 4.297 4.480 -0.232 0.000 0.266 256 M C 1.257 177.473 176.300 -0.139 0.000 1.076 256 M CA 1.222 56.475 55.300 -0.078 0.000 1.126 256 M CB 0.232 32.755 32.600 -0.129 0.000 1.392 256 M HN 0.073 nan 8.290 nan 0.000 0.440 257 L N 0.107 121.187 121.223 -0.238 0.000 2.728 257 L HA 0.218 4.419 4.340 -0.232 0.000 0.235 257 L C 0.159 177.074 176.870 0.074 0.000 1.197 257 L CA -0.597 53.971 54.840 -0.452 0.000 0.992 257 L CB -0.179 41.522 42.059 -0.597 0.000 1.263 257 L HN 0.275 nan 8.230 nan 0.000 0.484 258 M N 0.768 120.471 119.600 0.172 0.000 2.269 258 M HA -0.056 4.285 4.480 -0.232 0.000 0.350 258 M C 1.338 177.853 176.300 0.358 0.000 1.429 258 M CA 0.537 55.973 55.300 0.227 0.000 1.063 258 M CB 1.120 33.809 32.600 0.149 0.000 1.841 258 M HN 0.285 nan 8.290 nan 0.000 0.455 259 L N 1.894 123.284 121.223 0.279 0.000 1.994 259 L HA -0.142 4.059 4.340 -0.232 0.000 0.208 259 L C 0.945 177.861 176.870 0.077 0.000 1.071 259 L CA 1.292 56.248 54.840 0.194 0.000 0.745 259 L CB -0.067 42.051 42.059 0.098 0.000 0.892 259 L HN 0.657 nan 8.230 nan 0.000 0.431 260 D N -0.153 120.288 120.400 0.068 0.000 2.358 260 D HA 0.017 4.518 4.640 -0.232 0.000 0.258 260 D C -1.562 174.775 176.300 0.061 0.000 1.223 260 D CA -1.885 52.137 54.000 0.037 0.000 0.886 260 D CB 1.321 42.141 40.800 0.033 0.000 1.120 260 D HN 0.088 nan 8.370 nan 0.000 0.482 261 P HA -0.102 nan 4.420 nan 0.000 0.220 261 P C 0.912 178.252 177.300 0.067 0.000 1.148 261 P CA 0.671 63.809 63.100 0.063 0.000 0.803 261 P CB 0.179 31.900 31.700 0.036 0.000 0.782 262 A N 0.186 123.035 122.820 0.047 0.000 2.121 262 A HA -0.136 4.044 4.320 -0.232 0.000 0.218 262 A C 1.962 179.577 177.584 0.053 0.000 1.154 262 A CA 1.323 53.386 52.037 0.044 0.000 0.679 262 A CB -0.778 18.239 19.000 0.028 0.000 0.795 262 A HN 0.236 nan 8.150 nan 0.000 0.458 263 E N -1.438 118.799 120.200 0.062 0.000 2.434 263 E HA 0.100 4.311 4.350 -0.232 0.000 0.207 263 E C 0.788 177.439 176.600 0.084 0.000 0.929 263 E CA -0.510 55.929 56.400 0.065 0.000 1.001 263 E CB 0.252 29.987 29.700 0.057 0.000 1.016 263 E HN 0.439 nan 8.360 nan 0.000 0.502 264 R N 2.001 122.564 120.500 0.105 0.000 2.638 264 R HA 0.030 4.231 4.340 -0.232 0.000 0.268 264 R C 0.164 176.534 176.300 0.116 0.000 1.006 264 R CA 0.000 56.176 56.100 0.127 0.000 1.088 264 R CB 0.294 30.698 30.300 0.173 0.000 0.950 264 R HN 0.088 nan 8.270 nan 0.000 0.419 265 I N 3.343 123.976 120.570 0.104 0.000 2.880 265 I HA -0.111 3.919 4.170 -0.232 0.000 0.296 265 I C 0.650 176.844 176.117 0.127 0.000 1.220 265 I CA 0.773 62.135 61.300 0.104 0.000 1.435 265 I CB 0.709 38.755 38.000 0.077 0.000 1.339 265 I HN 0.777 nan 8.210 nan 0.000 0.583 266 T N 3.315 117.960 114.554 0.152 0.000 2.902 266 T HA 0.242 4.453 4.350 -0.232 0.000 0.280 266 T C 1.233 176.025 174.700 0.153 0.000 0.992 266 T CA -0.838 61.383 62.100 0.202 0.000 1.015 266 T CB 1.646 70.689 68.868 0.292 0.000 1.044 266 T HN 0.393 nan 8.240 nan 0.000 0.520 267 V N 1.116 121.088 119.914 0.097 0.000 2.324 267 V HA -0.205 3.776 4.120 -0.232 0.000 0.250 267 V C 2.254 178.255 176.094 -0.155 0.000 1.060 267 V CA 1.881 64.106 62.300 -0.125 0.000 1.042 267 V CB -1.307 30.291 31.823 -0.375 0.000 0.650 267 V HN 0.921 nan 8.190 nan 0.000 0.450 268 Y N 0.656 121.001 120.300 0.076 0.000 2.145 268 Y HA -0.212 4.206 4.550 -0.220 0.000 0.286 268 Y C 2.567 178.508 175.900 0.068 0.000 1.145 268 Y CA 1.771 59.913 58.100 0.069 0.000 1.148 268 Y CB -0.561 37.942 38.460 0.073 0.000 0.981 268 Y HN 0.284 nan 8.280 nan 0.000 0.507 269 E N -0.059 120.279 120.200 0.231 0.000 2.106 269 E HA -0.157 4.054 4.350 -0.232 0.000 0.192 269 E C 2.413 179.096 176.600 0.139 0.000 0.984 269 E CA 0.786 57.282 56.400 0.161 0.000 0.806 269 E CB -0.260 29.528 29.700 0.146 0.000 0.750 269 E HN 0.468 nan 8.360 nan 0.000 0.458 270 A N 1.111 123.998 122.820 0.112 0.000 1.902 270 A HA -0.154 4.027 4.320 -0.232 0.000 0.217 270 A C 2.125 179.774 177.584 0.109 0.000 1.181 270 A CA 1.015 53.108 52.037 0.093 0.000 0.623 270 A CB -0.599 18.425 19.000 0.040 0.000 0.818 270 A HN 0.162 nan 8.150 nan 0.000 0.443 271 L N -0.812 120.455 121.223 0.072 0.000 2.362 271 L HA -0.116 4.085 4.340 -0.232 0.000 0.219 271 L C 1.988 178.910 176.870 0.086 0.000 1.134 271 L CA 1.152 56.030 54.840 0.064 0.000 0.807 271 L CB -0.363 41.715 42.059 0.030 0.000 0.927 271 L HN 0.427 nan 8.230 nan 0.000 0.447 272 N N -1.839 116.924 118.700 0.105 0.000 2.299 272 N HA -0.072 4.529 4.740 -0.232 0.000 0.187 272 N C 0.670 176.219 175.510 0.065 0.000 1.099 272 N CA -0.043 53.054 53.050 0.080 0.000 0.867 272 N CB 0.196 38.731 38.487 0.079 0.000 0.974 272 N HN 0.181 nan 8.380 nan 0.000 0.477 273 H N 0.910 119.994 119.070 0.023 0.000 2.964 273 H HA 0.013 4.433 4.556 -0.228 0.000 0.328 273 H C -1.620 173.696 175.328 -0.021 0.000 1.030 273 H CA -0.970 55.083 56.048 0.007 0.000 1.445 273 H CB 1.276 31.069 29.762 0.051 0.000 1.449 273 H HN 0.082 nan 8.280 nan 0.000 0.581 274 P HA -0.233 nan 4.420 nan 0.000 0.219 274 P C 1.359 178.626 177.300 -0.055 0.000 1.158 274 P CA 1.705 64.529 63.100 -0.460 0.000 0.895 274 P CB -0.245 30.801 31.700 -1.090 0.000 0.792 275 W N -0.232 121.106 121.300 0.063 0.000 2.342 275 W HA -0.124 4.386 4.660 -0.249 0.000 0.297 275 W C 1.927 178.504 176.519 0.097 0.000 1.213 275 W CA 1.494 58.930 57.345 0.152 0.000 1.251 275 W CB -0.633 28.941 29.460 0.189 0.000 1.136 275 W HN -0.147 nan 8.180 nan 0.000 0.526 276 L N -0.358 120.985 121.223 0.201 0.000 2.298 276 L HA 0.028 4.228 4.340 -0.232 0.000 0.209 276 L C 2.241 179.102 176.870 -0.015 0.000 1.084 276 L CA 0.830 55.674 54.840 0.006 0.000 0.816 276 L CB -0.681 41.446 42.059 0.113 0.000 0.967 276 L HN -0.221 nan 8.230 nan 0.000 0.460 277 K N 1.287 121.705 120.400 0.029 0.000 2.044 277 K HA -0.051 4.130 4.320 -0.232 0.000 0.204 277 K C 0.498 177.105 176.600 0.012 0.000 1.049 277 K CA 1.241 57.537 56.287 0.016 0.000 0.945 277 K CB 0.276 32.785 32.500 0.015 0.000 0.724 277 K HN 0.161 nan 8.250 nan 0.000 0.440 278 E N 0.317 120.539 120.200 0.036 0.000 3.659 278 E HA 0.145 4.355 4.350 -0.232 0.000 0.217 278 E C 0.148 176.804 176.600 0.092 0.000 1.141 278 E CA -0.274 56.185 56.400 0.099 0.000 1.340 278 E CB 0.897 30.743 29.700 0.243 0.000 1.295 278 E HN 0.159 nan 8.360 nan 0.000 0.434 279 R N 1.359 121.823 120.500 -0.060 0.000 2.119 279 R HA -0.241 3.960 4.340 -0.232 0.000 0.246 279 R C 1.638 177.872 176.300 -0.109 0.000 1.146 279 R CA 1.832 57.819 56.100 -0.188 0.000 0.962 279 R CB 0.000 30.138 30.300 -0.270 0.000 0.863 279 R HN 0.345 nan 8.270 nan 0.000 0.442 280 D N -0.273 120.085 120.400 -0.071 0.000 2.191 280 D HA -0.229 4.272 4.640 -0.232 0.000 0.195 280 D C 1.691 177.961 176.300 -0.051 0.000 1.003 280 D CA 1.195 55.160 54.000 -0.059 0.000 0.867 280 D CB 0.132 40.907 40.800 -0.043 0.000 0.926 280 D HN 0.206 nan 8.370 nan 0.000 0.450 281 R N -1.615 118.861 120.500 -0.039 0.000 2.369 281 R HA 0.033 4.233 4.340 -0.232 0.000 0.210 281 R C 1.116 177.274 176.300 -0.237 0.000 0.881 281 R CA 0.043 56.051 56.100 -0.154 0.000 1.031 281 R CB 0.387 30.544 30.300 -0.239 0.000 1.184 281 R HN 0.239 nan 8.270 nan 0.000 0.581 282 Y N -0.594 119.713 120.300 0.012 0.000 2.442 282 Y HA 0.429 4.840 4.550 -0.232 0.000 0.250 282 Y C 0.557 176.508 175.900 0.084 0.000 1.113 282 Y CA -0.034 58.101 58.100 0.059 0.000 1.273 282 Y CB 1.003 39.511 38.460 0.080 0.000 1.138 282 Y HN -0.088 nan 8.280 nan 0.000 0.522 283 A N -0.111 122.762 122.820 0.088 0.000 2.288 283 A HA 0.429 4.609 4.320 -0.232 0.000 0.320 283 A C -0.956 176.708 177.584 0.133 0.000 1.217 283 A CA -0.495 51.554 52.037 0.020 0.000 0.840 283 A CB -0.023 18.715 19.000 -0.436 0.000 1.179 283 A HN 0.345 nan 8.150 nan 0.000 0.504 284 Y N 0.970 121.339 120.300 0.115 0.000 2.550 284 Y HA 0.063 4.475 4.550 -0.231 0.000 0.343 284 Y C 1.036 176.924 175.900 -0.020 0.000 1.245 284 Y CA 0.077 58.202 58.100 0.042 0.000 1.462 284 Y CB 0.883 39.378 38.460 0.057 0.000 1.340 284 Y HN 0.684 nan 8.280 nan 0.000 0.604 285 K N 2.899 123.377 120.400 0.129 0.000 2.618 285 K HA 0.255 4.436 4.320 -0.232 0.000 0.207 285 K C -0.802 175.806 176.600 0.012 0.000 1.058 285 K CA -0.138 56.165 56.287 0.027 0.000 1.086 285 K CB 0.142 32.640 32.500 -0.004 0.000 0.827 285 K HN 0.427 nan 8.250 nan 0.000 0.481 286 I N -2.167 118.417 120.570 0.023 0.000 2.428 286 I HA 0.373 4.404 4.170 -0.232 0.000 0.296 286 I C 0.249 176.387 176.117 0.034 0.000 0.985 286 I CA -1.175 60.132 61.300 0.013 0.000 1.260 286 I CB 0.745 38.728 38.000 -0.027 0.000 1.389 286 I HN -0.021 nan 8.210 nan 0.000 0.484 287 H N 5.448 124.495 119.070 -0.039 0.000 2.972 287 H HA 0.300 4.716 4.556 -0.233 0.000 0.343 287 H C -0.858 174.443 175.328 -0.044 0.000 1.054 287 H CA 0.183 56.220 56.048 -0.019 0.000 1.412 287 H CB 0.687 30.448 29.762 -0.001 0.000 1.385 287 H HN 0.596 nan 8.280 nan 0.000 0.600 288 L N 8.496 129.390 121.223 -0.549 0.000 2.435 288 L HA 0.238 4.439 4.340 -0.232 0.000 0.253 288 L C -1.602 174.979 176.870 -0.483 0.000 1.087 288 L CA -1.556 53.046 54.840 -0.397 0.000 0.950 288 L CB 1.479 43.426 42.059 -0.186 0.000 1.304 288 L HN 0.644 nan 8.230 nan 0.000 0.453 289 P HA -0.132 nan 4.420 nan 0.000 0.219 289 P C 0.868 178.085 177.300 -0.137 0.000 1.150 289 P CA 1.142 64.102 63.100 -0.234 0.000 0.814 289 P CB 0.497 32.141 31.700 -0.093 0.000 0.787 290 E N -0.356 119.763 120.200 -0.137 0.000 2.152 290 E HA -0.067 4.144 4.350 -0.232 0.000 0.192 290 E C 1.985 178.522 176.600 -0.105 0.000 0.983 290 E CA 1.198 57.548 56.400 -0.084 0.000 0.818 290 E CB -1.152 28.527 29.700 -0.036 0.000 0.758 290 E HN 0.270 nan 8.360 nan 0.000 0.467 291 T N 1.557 116.029 114.554 -0.136 0.000 2.701 291 T HA -0.087 4.123 4.350 -0.232 0.000 0.263 291 T C 2.239 176.869 174.700 -0.116 0.000 1.040 291 T CA 1.202 63.219 62.100 -0.138 0.000 1.147 291 T CB -0.311 68.503 68.868 -0.091 0.000 0.865 291 T HN -0.049 nan 8.240 nan 0.000 0.426 292 V N 1.913 121.763 119.914 -0.108 0.000 2.282 292 V HA -0.196 3.784 4.120 -0.232 0.000 0.249 292 V C 2.715 178.767 176.094 -0.069 0.000 1.057 292 V CA 1.755 63.994 62.300 -0.102 0.000 1.032 292 V CB -0.548 31.243 31.823 -0.052 0.000 0.645 292 V HN 0.413 nan 8.190 nan 0.000 0.447 293 E N -0.449 119.718 120.200 -0.054 0.000 2.072 293 E HA -0.173 4.038 4.350 -0.232 0.000 0.191 293 E C 2.340 178.922 176.600 -0.031 0.000 0.985 293 E CA 0.935 57.316 56.400 -0.032 0.000 0.801 293 E CB -0.379 29.307 29.700 -0.024 0.000 0.750 293 E HN 0.582 nan 8.360 nan 0.000 0.452 294 Q N 0.208 119.980 119.800 -0.047 0.000 2.167 294 Q HA -0.010 4.191 4.340 -0.232 0.000 0.202 294 Q C 2.481 178.468 176.000 -0.022 0.000 0.970 294 Q CA 0.518 56.297 55.803 -0.040 0.000 0.855 294 Q CB -0.211 28.487 28.738 -0.067 0.000 0.911 294 Q HN 0.331 nan 8.270 nan 0.000 0.438 295 L N 0.217 121.406 121.223 -0.056 0.000 2.093 295 L HA -0.142 4.059 4.340 -0.232 0.000 0.208 295 L C 2.725 179.608 176.870 0.021 0.000 1.085 295 L CA 0.987 55.807 54.840 -0.034 0.000 0.755 295 L CB -0.315 41.668 42.059 -0.127 0.000 0.904 295 L HN 0.177 nan 8.230 nan 0.000 0.435 296 R N 0.516 121.011 120.500 -0.009 0.000 2.096 296 R HA -0.182 4.019 4.340 -0.232 0.000 0.235 296 R C 2.228 178.534 176.300 0.009 0.000 1.127 296 R CA 1.413 57.514 56.100 0.002 0.000 0.968 296 R CB 0.016 30.319 30.300 0.004 0.000 0.861 296 R HN 0.308 nan 8.270 nan 0.000 0.440 297 K N -0.367 120.042 120.400 0.016 0.000 2.057 297 K HA -0.172 4.009 4.320 -0.232 0.000 0.207 297 K C 1.952 178.563 176.600 0.018 0.000 1.049 297 K CA 1.562 57.857 56.287 0.014 0.000 0.931 297 K CB -0.339 32.167 32.500 0.011 0.000 0.714 297 K HN 0.135 nan 8.250 nan 0.000 0.440 298 F N 3.093 122.973 119.950 -0.117 0.000 2.069 298 F HA -0.231 4.147 4.527 -0.248 0.000 0.298 298 F C 1.829 177.523 175.800 -0.178 0.000 1.113 298 F CA 1.532 59.442 58.000 -0.149 0.000 1.214 298 F CB -0.342 38.557 39.000 -0.168 0.000 0.978 298 F HN 0.022 nan 8.300 nan 0.000 0.474 299 N N 0.900 119.433 118.700 -0.277 0.000 2.104 299 N HA -0.198 4.402 4.740 -0.232 0.000 0.190 299 N C 2.004 177.405 175.510 -0.182 0.000 1.024 299 N CA 1.613 54.382 53.050 -0.468 0.000 0.853 299 N CB -0.850 37.414 38.487 -0.372 0.000 1.008 299 N HN 0.466 nan 8.380 nan 0.000 0.424 300 A N 1.617 124.395 122.820 -0.070 0.000 1.930 300 A HA -0.074 4.106 4.320 -0.232 0.000 0.217 300 A C 2.303 179.863 177.584 -0.039 0.000 1.175 300 A CA 0.802 52.836 52.037 -0.005 0.000 0.627 300 A CB -0.243 18.761 19.000 0.007 0.000 0.815 300 A HN 0.114 nan 8.150 nan 0.000 0.443 301 R N 0.113 120.551 120.500 -0.103 0.000 2.080 301 R HA -0.165 4.036 4.340 -0.232 0.000 0.236 301 R C 2.317 178.556 176.300 -0.100 0.000 1.137 301 R CA 1.937 57.976 56.100 -0.101 0.000 0.943 301 R CB -0.440 29.781 30.300 -0.131 0.000 0.846 301 R HN 0.786 nan 8.270 nan 0.000 0.431 302 R N 0.838 121.218 120.500 -0.199 0.000 2.276 302 R HA 0.072 4.272 4.340 -0.232 0.000 0.203 302 R C 0.848 177.173 176.300 0.042 0.000 1.017 302 R CA 0.341 56.380 56.100 -0.102 0.000 1.010 302 R CB -0.143 30.018 30.300 -0.232 0.000 0.900 302 R HN -0.119 nan 8.270 nan 0.000 0.469 303 K N 2.445 122.883 120.400 0.062 0.000 2.363 303 K HA 0.023 4.203 4.320 -0.232 0.000 0.289 303 K C 0.275 176.910 176.600 0.057 0.000 1.063 303 K CA 0.079 56.437 56.287 0.119 0.000 0.967 303 K CB 0.251 32.834 32.500 0.139 0.000 0.987 303 K HN 0.225 nan 8.250 nan 0.000 0.473 304 L N 1.985 123.238 121.223 0.051 0.000 4.142 304 L HA -0.514 3.687 4.340 -0.232 0.000 0.053 304 L C 0.602 177.488 176.870 0.026 0.000 3.897 304 L CA 1.589 56.446 54.840 0.029 0.000 1.100 304 L CB -1.511 40.558 42.059 0.017 0.000 3.275 304 L HN 0.885 nan 8.230 nan 0.000 0.858 309 L N 1.276 122.514 121.223 0.024 0.000 2.131 309 L HA 0.443 4.644 4.340 -0.232 0.000 0.206 309 L C 2.293 179.149 176.870 -0.024 0.000 1.087 309 L CA 2.742 57.585 54.840 0.004 0.000 0.767 309 L CB -1.816 40.244 42.059 0.002 0.000 0.917 309 L HN 0.388 nan 8.230 nan 0.000 0.441 310 A N 0.254 123.054 122.820 -0.034 0.000 2.067 310 A HA 0.311 4.492 4.320 -0.232 0.000 0.217 310 A C 2.472 179.999 177.584 -0.096 0.000 1.156 310 A CA 1.160 53.160 52.037 -0.061 0.000 0.683 310 A CB -0.576 18.391 19.000 -0.056 0.000 0.808 310 A HN 0.565 nan 8.150 nan 0.000 0.455 311 A N -0.806 121.958 122.820 -0.093 0.000 1.930 311 A HA 0.041 4.221 4.320 -0.232 0.000 0.217 311 A C 2.172 179.674 177.584 -0.137 0.000 1.175 311 A CA 1.730 53.660 52.037 -0.179 0.000 0.627 311 A CB -0.621 18.294 19.000 -0.143 0.000 0.815 311 A HN 0.700 nan 8.150 nan 0.000 0.443 312 V N -0.411 119.477 119.914 -0.043 0.000 3.174 312 V HA 0.116 4.097 4.120 -0.232 0.000 0.254 312 V C 0.990 177.029 176.094 -0.091 0.000 1.120 312 V CA 1.701 63.986 62.300 -0.026 0.000 1.114 312 V CB 0.018 31.847 31.823 0.011 0.000 0.756 312 V HN 0.765 nan 8.190 nan 0.000 0.467 321 Y N 3.089 123.064 120.300 -0.542 0.000 2.482 321 Y HA 0.854 5.265 4.550 -0.231 0.000 0.334 321 Y C -0.319 175.268 175.900 -0.522 0.000 1.091 321 Y CA -1.208 56.667 58.100 -0.375 0.000 1.027 321 Y CB 1.030 39.382 38.460 -0.180 0.000 1.306 321 Y HN 0.772 nan 8.280 nan 0.000 0.446 322 G N 0.000 108.660 108.800 -0.233 0.000 5.446 322 G HA2 0.000 3.821 3.960 -0.232 0.000 0.244 322 G HA3 0.000 3.821 3.960 -0.232 0.000 0.244 322 G CA 0.000 44.975 45.100 -0.208 0.000 0.502 322 G HN 0.000 nan 8.290 nan 0.000 0.925