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 3gyy_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNWRYAHEEY EGDVQDVFAQ AFKGYVEDNS DHTVQVYRFG ELXXXXDIME DATA SEQUENCE QTQNGILQFV NQSPGFTGSL IPSAQIFFIP YLMPTDMDTV LEFFDESKAI DATA SEQUENCE NEMFPKLYAE HGLELLKMYP EGEMVVTADE PITSPEDFDN KKIRTMTNPL DATA SEQUENCE LAETYKAFGA TPTPLPWGEV YGGLQTGIID GQENPIFWIE SGGLYEVSPN DATA SEQUENCE LTFTSHGWFT TAMMANQDFY EGLSEEDQQL VQDAADAAYD HTIEHIKGLS DATA SEQUENCE EESLEKIKAA SDEVTVTRLN DEQIQAFKER APQVEEKFIE MTGEQGQELL DATA SEQUENCE DQFKADLKAV Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.419 176.300 0.199 0.000 2.045 1 D CA 0.000 54.129 54.000 0.214 0.000 0.868 1 D CB 0.000 40.867 40.800 0.112 0.000 0.688 2 N N 0.894 119.707 118.700 0.189 0.000 2.455 2 N HA 0.225 4.922 4.740 -0.072 0.000 0.280 2 N C -0.714 175.028 175.510 0.386 0.000 1.055 2 N CA -0.185 52.968 53.050 0.172 0.000 0.961 2 N CB 0.524 39.085 38.487 0.124 0.000 1.121 2 N HN 0.057 nan 8.380 nan 0.000 0.476 3 W N 2.007 123.445 121.300 0.230 0.000 2.287 3 W HA 0.357 4.970 4.660 -0.078 0.000 0.313 3 W C 0.597 177.270 176.519 0.257 0.000 1.267 3 W CA -0.630 56.857 57.345 0.236 0.000 1.201 3 W CB -0.062 29.692 29.460 0.490 0.000 1.196 3 W HN 0.143 nan 8.180 nan 0.000 0.536 4 R N 2.865 123.609 120.500 0.405 0.000 2.393 4 R HA 0.480 4.777 4.340 -0.072 0.000 0.310 4 R C -1.336 175.244 176.300 0.466 0.000 0.968 4 R CA -0.915 55.420 56.100 0.393 0.000 0.867 4 R CB 1.833 32.346 30.300 0.356 0.000 1.124 4 R HN 0.553 nan 8.270 nan 0.000 0.450 5 Y N 1.347 121.849 120.300 0.336 0.000 2.329 5 Y HA 0.569 5.104 4.550 -0.026 0.000 0.328 5 Y C -1.347 174.714 175.900 0.269 0.000 0.992 5 Y CA -0.800 57.502 58.100 0.337 0.000 1.151 5 Y CB 1.628 40.290 38.460 0.337 0.000 1.150 5 Y HN 0.773 nan 8.280 nan 0.000 0.450 6 A N 4.859 127.915 122.820 0.393 0.000 2.355 6 A HA 0.765 5.041 4.320 -0.072 0.000 0.324 6 A C -1.573 176.178 177.584 0.279 0.000 1.117 6 A CA -0.506 51.719 52.037 0.314 0.000 0.785 6 A CB 0.738 19.851 19.000 0.188 0.000 1.254 6 A HN 0.964 nan 8.150 nan 0.000 0.453 7 H N -1.606 117.650 119.070 0.310 0.000 2.941 7 H HA 0.622 5.127 4.556 -0.085 0.000 0.344 7 H C -0.167 175.283 175.328 0.204 0.000 1.235 7 H CA -0.496 55.706 56.048 0.256 0.000 1.149 7 H CB 0.747 30.712 29.762 0.339 0.000 1.885 7 H HN 0.471 nan 8.280 nan 0.000 0.558 8 E N -0.265 120.214 120.200 0.465 0.000 2.435 8 E HA 0.064 4.371 4.350 -0.072 0.000 0.195 8 E C -0.267 176.547 176.600 0.357 0.000 1.029 8 E CA 0.456 57.069 56.400 0.355 0.000 0.865 8 E CB 0.413 30.301 29.700 0.313 0.000 0.833 8 E HN 0.598 nan 8.360 nan 0.000 0.510 9 E N -0.534 119.960 120.200 0.490 0.000 2.450 9 E HA 0.347 4.654 4.350 -0.072 0.000 0.248 9 E C -0.908 175.816 176.600 0.206 0.000 0.930 9 E CA -0.837 55.672 56.400 0.183 0.000 0.854 9 E CB 0.802 30.610 29.700 0.180 0.000 1.355 9 E HN -0.087 nan 8.360 nan 0.000 0.402 10 Y N 0.895 121.374 120.300 0.298 0.000 2.480 10 Y HA 0.129 4.633 4.550 -0.077 0.000 0.323 10 Y C 0.545 176.598 175.900 0.255 0.000 1.267 10 Y CA -0.723 57.534 58.100 0.263 0.000 1.336 10 Y CB 0.488 39.042 38.460 0.158 0.000 1.361 10 Y HN 0.460 nan 8.280 nan 0.000 0.518 11 E N 0.343 120.786 120.200 0.406 0.000 2.529 11 E HA 0.229 4.536 4.350 -0.072 0.000 0.259 11 E C 0.903 177.610 176.600 0.178 0.000 0.966 11 E CA 1.261 57.809 56.400 0.246 0.000 0.937 11 E CB -0.182 29.624 29.700 0.176 0.000 0.923 11 E HN 0.831 nan 8.360 nan 0.000 0.468 12 G N 3.788 112.648 108.800 0.100 0.000 2.225 12 G HA2 -0.244 3.673 3.960 -0.072 0.000 0.254 12 G HA3 -0.244 3.673 3.960 -0.072 0.000 0.254 12 G C -0.033 174.873 174.900 0.010 0.000 0.988 12 G CA 0.182 45.299 45.100 0.029 0.000 0.625 12 G HN 0.665 nan 8.290 nan 0.000 0.527 13 D N -0.110 120.342 120.400 0.087 0.000 2.361 13 D HA 0.390 4.987 4.640 -0.072 0.000 0.239 13 D C 1.948 178.260 176.300 0.020 0.000 1.200 13 D CA 0.126 54.186 54.000 0.099 0.000 0.915 13 D CB 1.066 42.000 40.800 0.223 0.000 1.170 13 D HN 0.025 nan 8.370 nan 0.000 0.444 14 V N 1.249 121.200 119.914 0.061 0.000 2.324 14 V HA -0.298 3.779 4.120 -0.072 0.000 0.250 14 V C 2.304 178.471 176.094 0.121 0.000 1.060 14 V CA 1.880 64.243 62.300 0.103 0.000 1.042 14 V CB -0.521 31.405 31.823 0.172 0.000 0.650 14 V HN 0.504 nan 8.190 nan 0.000 0.450 15 Q N -0.674 119.177 119.800 0.085 0.000 2.119 15 Q HA -0.239 4.058 4.340 -0.072 0.000 0.201 15 Q C 2.111 177.977 176.000 -0.224 0.000 0.972 15 Q CA 1.744 57.559 55.803 0.019 0.000 0.847 15 Q CB -0.249 28.468 28.738 -0.035 0.000 0.903 15 Q HN 0.677 nan 8.270 nan 0.000 0.433 16 D N -0.025 120.134 120.400 -0.402 0.000 2.117 16 D HA -0.134 4.462 4.640 -0.072 0.000 0.197 16 D C 1.767 178.016 176.300 -0.086 0.000 0.987 16 D CA 0.788 54.629 54.000 -0.266 0.000 0.829 16 D CB 0.154 40.945 40.800 -0.016 0.000 0.961 16 D HN -0.020 nan 8.370 nan 0.000 0.460 17 V N 0.215 120.072 119.914 -0.094 0.000 2.255 17 V HA -0.225 3.852 4.120 -0.072 0.000 0.247 17 V C 2.169 178.231 176.094 -0.054 0.000 1.051 17 V CA 1.819 64.043 62.300 -0.127 0.000 1.018 17 V CB -0.792 30.853 31.823 -0.297 0.000 0.641 17 V HN 0.249 nan 8.190 nan 0.000 0.445 18 F N 1.245 121.119 119.950 -0.126 0.000 2.065 18 F HA -0.268 4.213 4.527 -0.076 0.000 0.298 18 F C 2.352 178.097 175.800 -0.091 0.000 1.112 18 F CA 1.979 59.898 58.000 -0.135 0.000 1.212 18 F CB -0.583 38.313 39.000 -0.175 0.000 0.975 18 F HN 0.081 nan 8.300 nan 0.000 0.476 19 A N -0.177 122.734 122.820 0.152 0.000 1.883 19 A HA -0.250 4.026 4.320 -0.072 0.000 0.217 19 A C 2.095 179.558 177.584 -0.202 0.000 1.186 19 A CA 1.838 53.789 52.037 -0.142 0.000 0.624 19 A CB -0.831 18.085 19.000 -0.140 0.000 0.822 19 A HN 0.532 nan 8.150 nan 0.000 0.444 20 Q N -0.583 119.131 119.800 -0.143 0.000 2.167 20 Q HA -0.059 4.238 4.340 -0.072 0.000 0.202 20 Q C 2.368 178.239 176.000 -0.215 0.000 0.970 20 Q CA 1.539 57.249 55.803 -0.154 0.000 0.855 20 Q CB -0.776 27.888 28.738 -0.123 0.000 0.911 20 Q HN 0.679 nan 8.270 nan 0.000 0.438 21 A N 0.220 122.863 122.820 -0.296 0.000 1.898 21 A HA -0.141 4.135 4.320 -0.072 0.000 0.216 21 A C 1.959 179.389 177.584 -0.256 0.000 1.181 21 A CA 0.982 52.783 52.037 -0.393 0.000 0.620 21 A CB -0.807 17.861 19.000 -0.554 0.000 0.819 21 A HN 0.327 nan 8.150 nan 0.000 0.442 22 F N 1.079 120.787 119.950 -0.404 0.000 2.095 22 F HA -0.221 4.244 4.527 -0.104 0.000 0.298 22 F C 2.287 177.988 175.800 -0.165 0.000 1.104 22 F CA 2.429 60.250 58.000 -0.299 0.000 1.232 22 F CB -0.157 38.676 39.000 -0.278 0.000 0.987 22 F HN 0.258 nan 8.300 nan 0.000 0.475 23 K N 0.007 120.347 120.400 -0.102 0.000 2.032 23 K HA -0.128 4.149 4.320 -0.072 0.000 0.209 23 K C 2.353 178.852 176.600 -0.167 0.000 1.048 23 K CA 1.659 57.866 56.287 -0.133 0.000 0.927 23 K CB -1.024 31.417 32.500 -0.098 0.000 0.712 23 K HN 0.387 nan 8.250 nan 0.000 0.441 24 G N 0.068 108.772 108.800 -0.161 0.000 2.440 24 G HA2 -0.314 3.603 3.960 -0.072 0.000 0.218 24 G HA3 -0.314 3.603 3.960 -0.072 0.000 0.218 24 G C 1.417 176.233 174.900 -0.141 0.000 1.154 24 G CA 1.075 46.085 45.100 -0.150 0.000 0.767 24 G HN 0.491 nan 8.290 nan 0.000 0.552 25 Y N 0.746 120.888 120.300 -0.263 0.000 2.163 25 Y HA -0.068 4.432 4.550 -0.083 0.000 0.288 25 Y C 2.936 178.691 175.900 -0.241 0.000 1.136 25 Y CA 1.431 59.388 58.100 -0.239 0.000 1.147 25 Y CB -0.114 38.190 38.460 -0.259 0.000 0.987 25 Y HN 0.041 nan 8.280 nan 0.000 0.509 26 V N 0.598 120.431 119.914 -0.134 0.000 2.287 26 V HA -0.323 3.753 4.120 -0.072 0.000 0.248 26 V C 1.938 177.933 176.094 -0.164 0.000 1.053 26 V CA 2.460 64.664 62.300 -0.159 0.000 1.027 26 V CB -0.557 31.116 31.823 -0.250 0.000 0.646 26 V HN 0.447 nan 8.190 nan 0.000 0.447 27 E N -0.514 119.584 120.200 -0.170 0.000 2.285 27 E HA -0.156 4.150 4.350 -0.072 0.000 0.194 27 E C 1.677 178.180 176.600 -0.162 0.000 0.997 27 E CA 0.905 57.213 56.400 -0.152 0.000 0.845 27 E CB -0.101 29.521 29.700 -0.131 0.000 0.782 27 E HN 0.573 nan 8.360 nan 0.000 0.491 28 D N 0.397 120.674 120.400 -0.205 0.000 2.277 28 D HA -0.017 4.580 4.640 -0.072 0.000 0.208 28 D C 0.949 177.098 176.300 -0.252 0.000 0.962 28 D CA 0.642 54.507 54.000 -0.226 0.000 0.865 28 D CB 0.093 40.733 40.800 -0.266 0.000 0.939 28 D HN 0.060 nan 8.370 nan 0.000 0.510 29 N N -0.266 118.267 118.700 -0.277 0.000 2.197 29 N HA 0.061 4.758 4.740 -0.072 0.000 0.228 29 N C -0.281 175.160 175.510 -0.115 0.000 1.212 29 N CA 0.093 52.999 53.050 -0.240 0.000 0.883 29 N CB 1.373 39.634 38.487 -0.376 0.000 1.107 29 N HN 0.073 nan 8.380 nan 0.000 0.519 30 S N -1.214 114.426 115.700 -0.099 0.000 2.656 30 S HA 0.169 4.596 4.470 -0.072 0.000 0.265 30 S C -0.691 173.848 174.600 -0.103 0.000 1.132 30 S CA -0.592 57.580 58.200 -0.047 0.000 0.819 30 S CB 1.589 64.832 63.200 0.072 0.000 1.119 30 S HN -0.151 nan 8.310 nan 0.000 0.476 31 D N -0.167 120.137 120.400 -0.160 0.000 2.340 31 D HA 0.230 4.826 4.640 -0.072 0.000 0.217 31 D C -0.020 176.078 176.300 -0.337 0.000 1.081 31 D CA 0.039 53.902 54.000 -0.229 0.000 0.842 31 D CB -0.086 40.578 40.800 -0.227 0.000 0.934 31 D HN 0.500 nan 8.370 nan 0.000 0.511 32 H N -0.039 118.862 119.070 -0.281 0.000 2.615 32 H HA 0.290 4.797 4.556 -0.082 0.000 0.363 32 H C 0.463 175.566 175.328 -0.374 0.000 1.148 32 H CA 0.409 56.179 56.048 -0.463 0.000 1.401 32 H CB 1.163 30.370 29.762 -0.924 0.000 1.461 32 H HN 0.073 nan 8.280 nan 0.000 0.588 33 T N -1.136 113.287 114.554 -0.218 0.000 2.863 33 T HA 0.478 4.785 4.350 -0.072 0.000 0.285 33 T C -0.337 174.338 174.700 -0.042 0.000 1.009 33 T CA -0.942 61.085 62.100 -0.122 0.000 0.989 33 T CB 1.303 70.126 68.868 -0.076 0.000 1.004 33 T HN 0.213 nan 8.240 nan 0.000 0.455 34 V N 2.953 122.882 119.914 0.025 0.000 2.334 34 V HA 0.414 4.490 4.120 -0.072 0.000 0.281 34 V C -0.111 176.037 176.094 0.090 0.000 1.016 34 V CA -0.701 61.706 62.300 0.177 0.000 0.832 34 V CB 1.099 33.057 31.823 0.225 0.000 0.999 34 V HN 0.959 nan 8.190 nan 0.000 0.439 35 Q N 3.971 123.835 119.800 0.107 0.000 2.337 35 Q HA 0.405 4.701 4.340 -0.072 0.000 0.255 35 Q C -0.822 175.071 176.000 -0.179 0.000 0.997 35 Q CA 0.089 55.837 55.803 -0.093 0.000 0.925 35 Q CB 1.373 30.040 28.738 -0.118 0.000 1.212 35 Q HN 0.602 nan 8.270 nan 0.000 0.436 36 V N 6.334 126.111 119.914 -0.227 0.000 2.333 36 V HA 0.263 4.340 4.120 -0.072 0.000 0.274 36 V C -0.903 175.042 176.094 -0.248 0.000 1.028 36 V CA -0.592 61.629 62.300 -0.132 0.000 0.851 36 V CB 0.197 31.971 31.823 -0.082 0.000 1.000 36 V HN 0.646 nan 8.190 nan 0.000 0.456 37 Y N 4.660 124.999 120.300 0.064 0.000 2.341 37 Y HA 0.543 5.109 4.550 0.028 0.000 0.340 37 Y C 0.870 176.634 175.900 -0.226 0.000 0.997 37 Y CA -0.530 57.552 58.100 -0.029 0.000 1.149 37 Y CB 0.764 39.221 38.460 -0.005 0.000 1.171 37 Y HN 0.539 nan 8.280 nan 0.000 0.494 38 R N 1.415 121.882 120.500 -0.056 0.000 2.668 38 R HA 0.224 4.521 4.340 -0.072 0.000 0.268 38 R C -0.491 175.791 176.300 -0.031 0.000 1.232 38 R CA -0.890 55.101 56.100 -0.182 0.000 1.166 38 R CB 0.328 30.716 30.300 0.147 0.000 1.179 38 R HN 0.645 nan 8.270 nan 0.000 0.606 39 F N 1.170 121.051 119.950 -0.115 0.000 2.580 39 F HA 0.019 4.500 4.527 -0.077 0.000 0.398 39 F C 1.261 177.032 175.800 -0.049 0.000 1.023 39 F CA 1.621 59.527 58.000 -0.157 0.000 1.188 39 F CB 0.007 38.709 39.000 -0.497 0.000 1.005 39 F HN 0.746 nan 8.300 nan 0.000 0.546 40 G N 4.086 112.423 108.800 -0.772 0.000 2.196 40 G HA2 -0.395 3.521 3.960 -0.072 0.000 0.268 40 G HA3 -0.395 3.521 3.960 -0.072 0.000 0.268 40 G C 0.971 175.730 174.900 -0.235 0.000 0.975 40 G CA 0.663 45.373 45.100 -0.651 0.000 0.648 40 G HN 0.732 nan 8.290 nan 0.000 0.538 41 E N -0.932 119.210 120.200 -0.097 0.000 2.409 41 E HA 0.213 4.520 4.350 -0.072 0.000 0.198 41 E C 1.144 177.688 176.600 -0.095 0.000 1.024 41 E CA 0.706 57.111 56.400 0.009 0.000 0.861 41 E CB 0.239 30.037 29.700 0.162 0.000 0.788 41 E HN 0.518 nan 8.360 nan 0.000 0.521 48 I N -0.219 120.333 120.570 -0.030 0.000 2.454 48 I HA -0.154 3.973 4.170 -0.072 0.000 0.254 48 I C 2.468 178.581 176.117 -0.007 0.000 1.156 48 I CA 1.079 62.364 61.300 -0.025 0.000 1.433 48 I CB -0.339 37.653 38.000 -0.014 0.000 1.082 48 I HN -0.047 nan 8.210 nan 0.000 0.432 49 M N 2.385 121.991 119.600 0.010 0.000 2.059 49 M HA -0.244 4.193 4.480 -0.072 0.000 0.259 49 M C 2.285 178.590 176.300 0.009 0.000 1.072 49 M CA 2.407 57.719 55.300 0.019 0.000 1.117 49 M CB -0.864 31.756 32.600 0.033 0.000 1.320 49 M HN 0.436 nan 8.290 nan 0.000 0.408 50 E N -0.725 119.478 120.200 0.005 0.000 2.153 50 E HA -0.236 4.071 4.350 -0.072 0.000 0.194 50 E C 1.943 178.538 176.600 -0.009 0.000 0.988 50 E CA 1.476 57.877 56.400 0.002 0.000 0.811 50 E CB -0.220 29.480 29.700 0.000 0.000 0.746 50 E HN 0.749 nan 8.360 nan 0.000 0.466 51 Q N -0.486 119.302 119.800 -0.020 0.000 2.291 51 Q HA -0.102 4.195 4.340 -0.072 0.000 0.205 51 Q C 1.871 177.849 176.000 -0.036 0.000 0.970 51 Q CA 1.577 57.361 55.803 -0.032 0.000 0.876 51 Q CB 0.163 28.873 28.738 -0.046 0.000 0.935 51 Q HN 0.312 nan 8.270 nan 0.000 0.455 52 T N 0.645 115.180 114.554 -0.031 0.000 2.852 52 T HA -0.091 4.216 4.350 -0.072 0.000 0.256 52 T C 1.717 176.398 174.700 -0.031 0.000 1.038 52 T CA 0.669 62.741 62.100 -0.046 0.000 1.141 52 T CB -0.052 68.793 68.868 -0.039 0.000 0.869 52 T HN 0.250 nan 8.240 nan 0.000 0.439 53 Q N 1.086 120.883 119.800 -0.005 0.000 2.152 53 Q HA -0.101 4.196 4.340 -0.072 0.000 0.206 53 Q C 1.379 177.382 176.000 0.004 0.000 0.985 53 Q CA 1.119 56.929 55.803 0.012 0.000 0.863 53 Q CB -0.146 28.607 28.738 0.025 0.000 0.904 53 Q HN 0.348 nan 8.270 nan 0.000 0.422 54 N N -1.104 117.593 118.700 -0.006 0.000 2.434 54 N HA 0.055 4.752 4.740 -0.072 0.000 0.196 54 N C 0.688 176.190 175.510 -0.013 0.000 1.183 54 N CA 0.896 53.942 53.050 -0.007 0.000 0.849 54 N CB 0.793 39.275 38.487 -0.009 0.000 0.992 54 N HN 0.403 nan 8.380 nan 0.000 0.460 55 G N 0.340 109.124 108.800 -0.027 0.000 2.234 55 G HA2 -0.336 3.581 3.960 -0.072 0.000 0.260 55 G HA3 -0.336 3.581 3.960 -0.072 0.000 0.260 55 G C 1.031 175.889 174.900 -0.069 0.000 0.987 55 G CA 0.432 45.507 45.100 -0.042 0.000 0.625 55 G HN 0.295 nan 8.290 nan 0.000 0.532 56 I N 0.865 121.403 120.570 -0.052 0.000 2.179 56 I HA 0.108 4.234 4.170 -0.072 0.000 0.242 56 I C 1.754 177.832 176.117 -0.065 0.000 1.088 56 I CA 1.194 62.466 61.300 -0.047 0.000 1.357 56 I CB -0.260 37.718 38.000 -0.037 0.000 1.051 56 I HN 0.290 nan 8.210 nan 0.000 0.409 57 L N 0.139 121.313 121.223 -0.082 0.000 2.334 57 L HA 0.160 4.457 4.340 -0.072 0.000 0.277 57 L C 1.107 177.822 176.870 -0.259 0.000 1.075 57 L CA -0.365 54.418 54.840 -0.095 0.000 0.804 57 L CB 1.269 43.303 42.059 -0.043 0.000 1.174 57 L HN 0.015 nan 8.230 nan 0.000 0.438 58 Q N 1.836 121.382 119.800 -0.424 0.000 2.204 58 Q HA 0.209 4.506 4.340 -0.072 0.000 0.198 58 Q C -0.883 174.545 176.000 -0.954 0.000 0.946 58 Q CA 1.199 56.372 55.803 -1.049 0.000 0.859 58 Q CB 0.256 27.936 28.738 -1.765 0.000 0.946 58 Q HN 0.389 nan 8.270 nan 0.000 0.474 59 F N -1.284 118.546 119.950 -0.200 0.000 2.576 59 F HA 0.657 5.139 4.527 -0.075 0.000 0.313 59 F C -0.652 174.916 175.800 -0.388 0.000 1.078 59 F CA -1.371 56.457 58.000 -0.286 0.000 0.921 59 F CB 1.933 40.725 39.000 -0.345 0.000 1.232 59 F HN -0.342 nan 8.300 nan 0.000 0.459 60 V N 2.908 122.688 119.914 -0.223 0.000 2.851 60 V HA 0.458 4.534 4.120 -0.072 0.000 0.307 60 V C -1.602 174.377 176.094 -0.192 0.000 1.129 60 V CA -0.563 61.620 62.300 -0.196 0.000 0.932 60 V CB 2.114 33.902 31.823 -0.058 0.000 1.024 60 V HN 0.815 nan 8.190 nan 0.000 0.426 61 N N 5.175 123.820 118.700 -0.091 0.000 2.469 61 N HA 0.410 5.106 4.740 -0.072 0.000 0.253 61 N C -0.974 174.574 175.510 0.064 0.000 0.970 61 N CA -0.174 52.876 53.050 0.001 0.000 0.940 61 N CB 1.697 40.273 38.487 0.149 0.000 1.128 61 N HN 0.858 nan 8.380 nan 0.000 0.503 62 Q N 2.432 122.242 119.800 0.017 0.000 2.292 62 Q HA 0.321 4.618 4.340 -0.072 0.000 0.270 62 Q C -1.091 174.901 176.000 -0.013 0.000 1.024 62 Q CA -0.666 55.180 55.803 0.073 0.000 0.768 62 Q CB 1.012 29.807 28.738 0.095 0.000 1.250 62 Q HN 0.424 nan 8.270 nan 0.000 0.447 63 S N 5.822 121.517 115.700 -0.010 0.000 2.525 63 S HA 0.063 4.489 4.470 -0.072 0.000 0.285 63 S C -1.882 172.529 174.600 -0.315 0.000 1.283 63 S CA -0.829 57.187 58.200 -0.305 0.000 1.072 63 S CB 0.680 63.610 63.200 -0.450 0.000 0.867 63 S HN 0.646 nan 8.310 nan 0.000 0.492 64 P HA -0.107 nan 4.420 nan 0.000 0.217 64 P C 1.658 178.810 177.300 -0.247 0.000 1.148 64 P CA 1.107 64.088 63.100 -0.199 0.000 0.828 64 P CB -0.127 31.456 31.700 -0.195 0.000 0.783 65 G N -0.865 107.588 108.800 -0.577 0.000 2.418 65 G HA2 -0.222 3.694 3.960 -0.072 0.000 0.217 65 G HA3 -0.222 3.694 3.960 -0.072 0.000 0.217 65 G C 0.622 175.527 174.900 0.008 0.000 1.158 65 G CA 0.395 45.144 45.100 -0.586 0.000 0.771 65 G HN 0.191 nan 8.290 nan 0.000 0.545 66 F N 1.331 121.362 119.950 0.135 0.000 2.676 66 F HA 0.301 4.783 4.527 -0.075 0.000 0.300 66 F C 1.408 177.260 175.800 0.086 0.000 1.160 66 F CA -0.164 57.929 58.000 0.156 0.000 1.401 66 F CB -0.313 38.788 39.000 0.169 0.000 1.037 66 F HN -0.073 nan 8.300 nan 0.000 0.522 67 T N -1.809 112.844 114.554 0.165 0.000 3.228 67 T HA 0.175 4.482 4.350 -0.072 0.000 0.278 67 T C 2.063 176.789 174.700 0.043 0.000 1.014 67 T CA 0.343 62.491 62.100 0.079 0.000 0.904 67 T CB 0.391 69.268 68.868 0.015 0.000 1.110 67 T HN 0.360 nan 8.240 nan 0.000 0.541 68 G N 2.442 111.301 108.800 0.098 0.000 2.442 68 G HA2 -0.245 3.671 3.960 -0.072 0.000 0.219 68 G HA3 -0.245 3.671 3.960 -0.072 0.000 0.219 68 G C 1.824 176.750 174.900 0.043 0.000 1.141 68 G CA 1.361 46.509 45.100 0.081 0.000 0.763 68 G HN 0.617 nan 8.290 nan 0.000 0.554 69 S N 0.886 116.617 115.700 0.052 0.000 2.359 69 S HA -0.183 4.244 4.470 -0.072 0.000 0.222 69 S C 2.242 176.848 174.600 0.011 0.000 1.038 69 S CA 1.615 59.835 58.200 0.034 0.000 1.051 69 S CB -0.554 62.671 63.200 0.041 0.000 0.944 69 S HN 0.327 nan 8.310 nan 0.000 0.433 70 L N 0.692 121.909 121.223 -0.011 0.000 2.202 70 L HA 0.484 4.781 4.340 -0.072 0.000 0.205 70 L C 0.316 177.102 176.870 -0.141 0.000 1.083 70 L CA 1.160 55.981 54.840 -0.032 0.000 0.790 70 L CB -0.083 41.956 42.059 -0.034 0.000 0.942 70 L HN 0.411 nan 8.230 nan 0.000 0.452 71 I N 0.126 120.573 120.570 -0.205 0.000 2.623 71 I HA 0.247 4.374 4.170 -0.072 0.000 0.275 71 I C -1.830 174.226 176.117 -0.103 0.000 1.108 71 I CA -1.514 59.614 61.300 -0.287 0.000 1.120 71 I CB 1.208 38.883 38.000 -0.542 0.000 1.249 71 I HN -0.101 nan 8.210 nan 0.000 0.500 72 P HA -0.221 nan 4.420 nan 0.000 0.215 72 P C 1.567 178.895 177.300 0.047 0.000 1.163 72 P CA 1.619 64.715 63.100 -0.006 0.000 0.894 72 P CB 0.126 31.799 31.700 -0.045 0.000 0.791 73 S N -1.267 114.457 115.700 0.041 0.000 2.603 73 S HA 0.075 4.502 4.470 -0.072 0.000 0.229 73 S C 1.800 176.616 174.600 0.361 0.000 0.972 73 S CA 0.691 59.008 58.200 0.195 0.000 0.935 73 S CB -1.057 62.199 63.200 0.094 0.000 0.769 73 S HN 0.125 nan 8.310 nan 0.000 0.536 74 A N 1.300 124.287 122.820 0.279 0.000 2.206 74 A HA 0.072 4.349 4.320 -0.072 0.000 0.211 74 A C 2.063 179.751 177.584 0.173 0.000 1.158 74 A CA 0.341 52.593 52.037 0.357 0.000 0.761 74 A CB -0.430 18.685 19.000 0.192 0.000 0.801 74 A HN 0.658 nan 8.150 nan 0.000 0.473 75 Q N -0.715 119.175 119.800 0.150 0.000 2.451 75 Q HA 0.153 4.449 4.340 -0.072 0.000 0.206 75 Q C 1.593 177.535 176.000 -0.098 0.000 0.947 75 Q CA 0.218 56.035 55.803 0.023 0.000 0.937 75 Q CB -0.267 28.605 28.738 0.223 0.000 1.025 75 Q HN 0.771 nan 8.270 nan 0.000 0.511 76 I N 0.388 120.840 120.570 -0.197 0.000 2.381 76 I HA -0.307 3.819 4.170 -0.072 0.000 0.255 76 I C 1.055 176.711 176.117 -0.768 0.000 1.140 76 I CA 1.191 61.975 61.300 -0.860 0.000 1.404 76 I CB 0.063 37.392 38.000 -1.120 0.000 1.075 76 I HN 0.146 nan 8.210 nan 0.000 0.433 77 F N -0.287 119.374 119.950 -0.481 0.000 2.494 77 F HA -0.147 4.338 4.527 -0.069 0.000 0.298 77 F C 1.558 177.193 175.800 -0.275 0.000 1.106 77 F CA 0.749 58.490 58.000 -0.431 0.000 1.452 77 F CB -0.454 38.267 39.000 -0.464 0.000 1.085 77 F HN 0.049 nan 8.300 nan 0.000 0.569 78 F N 0.117 120.041 119.950 -0.044 0.000 2.797 78 F HA 0.180 4.663 4.527 -0.073 0.000 0.302 78 F C 0.969 176.733 175.800 -0.060 0.000 1.130 78 F CA -0.750 57.240 58.000 -0.016 0.000 1.387 78 F CB -1.034 37.983 39.000 0.029 0.000 1.107 78 F HN -0.220 nan 8.300 nan 0.000 0.577 79 I N 2.788 123.354 120.570 -0.007 0.000 2.416 79 I HA 0.157 4.284 4.170 -0.072 0.000 0.288 79 I C -2.050 174.050 176.117 -0.028 0.000 1.051 79 I CA -1.943 59.316 61.300 -0.068 0.000 1.375 79 I CB 0.704 38.560 38.000 -0.241 0.000 1.407 79 I HN -0.241 nan 8.210 nan 0.000 0.516 80 P HA -0.008 nan 4.420 nan 0.000 0.264 80 P C -0.771 176.564 177.300 0.058 0.000 1.193 80 P CA 0.290 63.385 63.100 -0.007 0.000 0.763 80 P CB 0.053 31.803 31.700 0.083 0.000 0.810 81 Y N -0.401 119.984 120.300 0.140 0.000 4.409 81 Y HA -0.209 4.298 4.550 -0.071 0.000 0.228 81 Y C 1.415 177.335 175.900 0.033 0.000 1.108 81 Y CA 0.173 58.339 58.100 0.109 0.000 1.955 81 Y CB -2.673 35.863 38.460 0.127 0.000 1.615 81 Y HN 0.244 nan 8.280 nan 0.000 0.665 82 L N -0.723 120.523 121.223 0.038 0.000 2.079 82 L HA -0.081 4.216 4.340 -0.072 0.000 0.210 82 L C 1.282 178.100 176.870 -0.086 0.000 1.081 82 L CA 1.924 56.715 54.840 -0.082 0.000 0.752 82 L CB -0.098 41.788 42.059 -0.289 0.000 0.896 82 L HN 0.268 nan 8.230 nan 0.000 0.433 83 M N -1.115 118.430 119.600 -0.092 0.000 2.762 83 M HA 0.411 4.847 4.480 -0.072 0.000 0.306 83 M C -2.100 174.142 176.300 -0.096 0.000 1.223 83 M CA -2.008 53.094 55.300 -0.330 0.000 0.896 83 M CB 1.167 33.567 32.600 -0.333 0.000 1.684 83 M HN -0.282 nan 8.290 nan 0.000 0.491 84 P HA -0.018 nan 4.420 nan 0.000 0.270 84 P C 0.291 177.731 177.300 0.233 0.000 1.221 84 P CA 0.328 63.453 63.100 0.042 0.000 0.788 84 P CB 0.315 32.023 31.700 0.014 0.000 0.904 85 T N -3.713 111.012 114.554 0.286 0.000 3.051 85 T HA 0.040 4.346 4.350 -0.072 0.000 0.255 85 T C 0.409 175.398 174.700 0.482 0.000 1.085 85 T CA 0.174 62.522 62.100 0.413 0.000 1.109 85 T CB -0.333 68.723 68.868 0.313 0.000 0.921 85 T HN 0.489 nan 8.240 nan 0.000 0.488 86 D N 0.534 121.134 120.400 0.333 0.000 2.252 86 D HA 0.284 4.881 4.640 -0.072 0.000 0.245 86 D C 1.065 177.481 176.300 0.194 0.000 1.009 86 D CA -0.870 53.313 54.000 0.306 0.000 0.870 86 D CB 1.890 42.794 40.800 0.172 0.000 1.251 86 D HN -0.153 nan 8.370 nan 0.000 0.460 87 M N 1.514 121.263 119.600 0.248 0.000 2.103 87 M HA -0.234 4.203 4.480 -0.072 0.000 0.255 87 M C 0.909 177.174 176.300 -0.058 0.000 1.074 87 M CA 1.946 57.269 55.300 0.038 0.000 1.090 87 M CB -0.614 32.092 32.600 0.177 0.000 1.325 87 M HN 0.418 nan 8.290 nan 0.000 0.403 88 D N -1.136 119.277 120.400 0.021 0.000 2.097 88 D HA -0.113 4.483 4.640 -0.072 0.000 0.195 88 D C 1.892 178.209 176.300 0.029 0.000 0.989 88 D CA 2.156 56.170 54.000 0.023 0.000 0.827 88 D CB -0.595 40.229 40.800 0.040 0.000 0.966 88 D HN 0.417 nan 8.370 nan 0.000 0.456 89 T N 0.350 114.928 114.554 0.040 0.000 2.995 89 T HA -0.025 4.282 4.350 -0.072 0.000 0.269 89 T C 2.182 176.928 174.700 0.077 0.000 1.091 89 T CA 0.240 62.383 62.100 0.072 0.000 1.128 89 T CB -0.028 68.892 68.868 0.087 0.000 0.891 89 T HN -0.038 nan 8.240 nan 0.000 0.492 90 V N 1.323 121.206 119.914 -0.052 0.000 2.358 90 V HA -0.085 3.991 4.120 -0.072 0.000 0.246 90 V C 2.354 178.530 176.094 0.137 0.000 1.047 90 V CA 1.197 63.422 62.300 -0.125 0.000 1.035 90 V CB -0.544 30.830 31.823 -0.747 0.000 0.658 90 V HN 0.326 nan 8.190 nan 0.000 0.452 91 L N -0.003 121.248 121.223 0.046 0.000 2.046 91 L HA -0.152 4.144 4.340 -0.072 0.000 0.208 91 L C 2.448 179.444 176.870 0.209 0.000 1.077 91 L CA 1.917 56.839 54.840 0.137 0.000 0.747 91 L CB -1.062 41.030 42.059 0.055 0.000 0.896 91 L HN 0.442 nan 8.230 nan 0.000 0.432 92 E N -0.923 119.369 120.200 0.152 0.000 2.085 92 E HA -0.298 4.009 4.350 -0.072 0.000 0.194 92 E C 2.265 178.956 176.600 0.152 0.000 0.994 92 E CA 1.290 57.767 56.400 0.129 0.000 0.801 92 E CB -0.206 29.555 29.700 0.100 0.000 0.743 92 E HN 0.396 nan 8.360 nan 0.000 0.453 93 F N -0.186 119.802 119.950 0.063 0.000 2.113 93 F HA -0.143 4.340 4.527 -0.073 0.000 0.297 93 F C 1.742 177.540 175.800 -0.003 0.000 1.103 93 F CA 1.398 59.404 58.000 0.010 0.000 1.248 93 F CB -0.252 38.742 39.000 -0.010 0.000 0.999 93 F HN 0.016 nan 8.300 nan 0.000 0.475 94 F N 0.690 120.778 119.950 0.229 0.000 2.269 94 F HA -0.200 4.285 4.527 -0.071 0.000 0.301 94 F C 2.111 177.904 175.800 -0.011 0.000 1.082 94 F CA 1.436 59.523 58.000 0.145 0.000 1.360 94 F CB -0.435 38.694 39.000 0.215 0.000 1.041 94 F HN -0.019 nan 8.300 nan 0.000 0.512 95 D N -0.476 120.008 120.400 0.141 0.000 2.194 95 D HA -0.079 4.518 4.640 -0.072 0.000 0.204 95 D C 1.890 178.146 176.300 -0.074 0.000 0.964 95 D CA 1.113 55.122 54.000 0.016 0.000 0.846 95 D CB -0.070 40.753 40.800 0.037 0.000 0.962 95 D HN 0.392 nan 8.370 nan 0.000 0.490 96 E N -0.103 120.014 120.200 -0.140 0.000 2.364 96 E HA 0.058 4.364 4.350 -0.072 0.000 0.203 96 E C 0.568 176.977 176.600 -0.319 0.000 0.888 96 E CA -0.122 56.163 56.400 -0.192 0.000 0.989 96 E CB 0.440 30.047 29.700 -0.154 0.000 0.985 96 E HN -0.074 nan 8.360 nan 0.000 0.499 97 S N 1.657 117.017 115.700 -0.567 0.000 2.702 97 S HA -0.128 4.299 4.470 -0.072 0.000 0.314 97 S C 0.955 175.287 174.600 -0.446 0.000 1.244 97 S CA 0.310 58.056 58.200 -0.757 0.000 1.058 97 S CB 0.746 63.154 63.200 -1.320 0.000 0.783 97 S HN 0.204 nan 8.310 nan 0.000 0.503 98 K N 4.207 124.384 120.400 -0.372 0.000 2.228 98 K HA 0.045 4.321 4.320 -0.072 0.000 0.202 98 K C 2.102 178.552 176.600 -0.250 0.000 1.051 98 K CA 1.079 57.218 56.287 -0.246 0.000 0.960 98 K CB -0.511 31.877 32.500 -0.188 0.000 0.743 98 K HN 0.759 nan 8.250 nan 0.000 0.458 99 A N 1.120 123.706 122.820 -0.389 0.000 1.930 99 A HA -0.092 4.184 4.320 -0.072 0.000 0.217 99 A C 2.004 179.505 177.584 -0.139 0.000 1.175 99 A CA 1.247 53.047 52.037 -0.396 0.000 0.627 99 A CB -0.423 18.081 19.000 -0.826 0.000 0.815 99 A HN 0.327 nan 8.150 nan 0.000 0.443 100 I N -0.519 119.956 120.570 -0.158 0.000 2.406 100 I HA -0.127 4.000 4.170 -0.072 0.000 0.249 100 I C 1.461 177.606 176.117 0.048 0.000 1.122 100 I CA 0.874 62.231 61.300 0.096 0.000 1.431 100 I CB -0.214 37.740 38.000 -0.076 0.000 1.087 100 I HN 0.313 nan 8.210 nan 0.000 0.424 101 N N 0.123 118.785 118.700 -0.063 0.000 2.280 101 N HA 0.037 4.734 4.740 -0.072 0.000 0.192 101 N C 0.882 176.370 175.510 -0.036 0.000 1.109 101 N CA 0.472 53.490 53.050 -0.054 0.000 0.855 101 N CB 0.821 39.252 38.487 -0.093 0.000 0.974 101 N HN 0.520 nan 8.380 nan 0.000 0.482 102 E N -0.430 119.751 120.200 -0.032 0.000 3.454 102 E HA 0.214 4.520 4.350 -0.072 0.000 0.208 102 E C 1.478 178.076 176.600 -0.003 0.000 1.153 102 E CA -0.138 56.246 56.400 -0.026 0.000 1.553 102 E CB 0.253 29.919 29.700 -0.056 0.000 1.423 102 E HN -0.005 nan 8.360 nan 0.000 0.662 103 M N 0.576 120.154 119.600 -0.038 0.000 2.077 103 M HA -0.057 4.379 4.480 -0.072 0.000 0.261 103 M C 2.092 178.398 176.300 0.010 0.000 1.070 103 M CA 1.548 56.812 55.300 -0.060 0.000 1.125 103 M CB -0.233 32.267 32.600 -0.165 0.000 1.339 103 M HN 0.029 nan 8.290 nan 0.000 0.409 104 F N 0.260 120.252 119.950 0.069 0.000 2.095 104 F HA -0.123 4.362 4.527 -0.069 0.000 0.298 104 F C -0.522 175.385 175.800 0.177 0.000 1.104 104 F CA 1.559 59.658 58.000 0.165 0.000 1.232 104 F CB -2.200 36.891 39.000 0.152 0.000 0.987 104 F HN 0.095 nan 8.300 nan 0.000 0.475 105 P HA -0.169 nan 4.420 nan 0.000 0.218 105 P C 1.519 178.920 177.300 0.169 0.000 1.149 105 P CA 1.694 64.880 63.100 0.144 0.000 0.817 105 P CB -0.060 31.670 31.700 0.051 0.000 0.785 106 K N -0.740 119.743 120.400 0.138 0.000 2.026 106 K HA -0.132 4.145 4.320 -0.072 0.000 0.208 106 K C 1.951 178.649 176.600 0.164 0.000 1.048 106 K CA 1.106 57.461 56.287 0.113 0.000 0.929 106 K CB -1.030 31.507 32.500 0.062 0.000 0.713 106 K HN 0.059 nan 8.250 nan 0.000 0.439 107 L N 0.592 121.932 121.223 0.195 0.000 2.042 107 L HA -0.214 4.083 4.340 -0.072 0.000 0.210 107 L C 1.945 178.972 176.870 0.263 0.000 1.076 107 L CA 1.765 56.730 54.840 0.208 0.000 0.749 107 L CB -0.651 41.505 42.059 0.162 0.000 0.893 107 L HN 0.178 nan 8.230 nan 0.000 0.432 108 Y N -0.941 119.458 120.300 0.165 0.000 2.314 108 Y HA -0.069 4.438 4.550 -0.072 0.000 0.293 108 Y C 2.461 178.460 175.900 0.165 0.000 1.129 108 Y CA 1.112 59.290 58.100 0.130 0.000 1.201 108 Y CB -0.386 38.120 38.460 0.077 0.000 0.999 108 Y HN 0.295 nan 8.280 nan 0.000 0.541 109 A N 0.005 122.989 122.820 0.273 0.000 2.015 109 A HA -0.160 4.116 4.320 -0.072 0.000 0.219 109 A C 1.750 179.414 177.584 0.133 0.000 1.163 109 A CA 1.384 53.521 52.037 0.167 0.000 0.646 109 A CB -0.456 18.611 19.000 0.111 0.000 0.806 109 A HN 0.467 nan 8.150 nan 0.000 0.448 110 E N -0.995 119.297 120.200 0.154 0.000 2.516 110 E HA -0.085 4.222 4.350 -0.072 0.000 0.199 110 E C 0.015 176.485 176.600 -0.217 0.000 1.069 110 E CA 0.437 56.833 56.400 -0.007 0.000 0.876 110 E CB -0.050 29.628 29.700 -0.036 0.000 0.843 110 E HN 0.821 nan 8.360 nan 0.000 0.530 111 H N -1.627 117.448 119.070 0.009 0.000 2.567 111 H HA 0.295 4.807 4.556 -0.072 0.000 0.267 111 H C 0.764 176.101 175.328 0.014 0.000 1.148 111 H CA 0.209 56.252 56.048 -0.007 0.000 1.031 111 H CB 1.152 30.883 29.762 -0.051 0.000 1.691 111 H HN 0.158 nan 8.280 nan 0.000 0.588 112 G N 0.880 109.743 108.800 0.105 0.000 2.143 112 G HA2 -0.226 3.691 3.960 -0.072 0.000 0.248 112 G HA3 -0.226 3.691 3.960 -0.072 0.000 0.248 112 G C -0.556 174.400 174.900 0.094 0.000 0.991 112 G CA -0.146 45.002 45.100 0.079 0.000 0.689 112 G HN 0.154 nan 8.290 nan 0.000 0.522 113 L N 0.001 121.302 121.223 0.131 0.000 2.362 113 L HA 0.670 4.967 4.340 -0.072 0.000 0.275 113 L C 0.035 176.964 176.870 0.097 0.000 0.998 113 L CA -1.458 53.459 54.840 0.129 0.000 0.820 113 L CB 1.747 43.933 42.059 0.212 0.000 1.270 113 L HN 0.300 nan 8.230 nan 0.000 0.415 114 E N 2.593 122.793 120.200 0.001 0.000 2.044 114 E HA 0.294 4.601 4.350 -0.072 0.000 0.282 114 E C -0.866 175.640 176.600 -0.157 0.000 1.031 114 E CA -0.463 55.856 56.400 -0.135 0.000 0.824 114 E CB 0.768 30.227 29.700 -0.402 0.000 1.076 114 E HN 0.391 nan 8.360 nan 0.000 0.395 115 L N 6.161 127.298 121.223 -0.143 0.000 2.385 115 L HA 0.181 4.478 4.340 -0.072 0.000 0.281 115 L C -0.142 176.614 176.870 -0.190 0.000 1.106 115 L CA 0.563 55.261 54.840 -0.237 0.000 0.856 115 L CB 0.244 42.094 42.059 -0.349 0.000 1.186 115 L HN 0.875 nan 8.230 nan 0.000 0.453 116 L N 3.181 124.316 121.223 -0.146 0.000 2.221 116 L HA 0.266 4.562 4.340 -0.072 0.000 0.202 116 L C 0.347 177.208 176.870 -0.016 0.000 1.074 116 L CA 0.287 55.089 54.840 -0.062 0.000 0.795 116 L CB -0.091 41.980 42.059 0.019 0.000 0.960 116 L HN 0.537 nan 8.230 nan 0.000 0.458 117 K N 0.144 120.529 120.400 -0.025 0.000 2.557 117 K HA 0.503 4.780 4.320 -0.072 0.000 0.257 117 K C -1.489 175.118 176.600 0.012 0.000 0.933 117 K CA -0.149 56.170 56.287 0.053 0.000 0.820 117 K CB 1.624 34.272 32.500 0.248 0.000 1.330 117 K HN -0.148 nan 8.250 nan 0.000 0.432 118 M N 4.553 124.192 119.600 0.065 0.000 2.364 118 M HA 0.522 4.958 4.480 -0.072 0.000 0.334 118 M C -1.343 175.150 176.300 0.323 0.000 1.107 118 M CA -0.926 54.403 55.300 0.047 0.000 0.988 118 M CB 1.533 34.123 32.600 -0.015 0.000 1.673 118 M HN 0.658 nan 8.290 nan 0.000 0.441 119 Y N 1.210 121.457 120.300 -0.088 0.000 2.552 119 Y HA 0.733 5.240 4.550 -0.073 0.000 0.337 119 Y C -3.215 172.351 175.900 -0.558 0.000 1.094 119 Y CA -2.832 55.041 58.100 -0.379 0.000 1.028 119 Y CB 0.605 38.976 38.460 -0.149 0.000 1.321 119 Y HN 0.379 nan 8.280 nan 0.000 0.456 120 P HA 0.237 nan 4.420 nan 0.000 0.281 120 P C -0.281 177.016 177.300 -0.004 0.000 1.252 120 P CA -0.098 62.802 63.100 -0.333 0.000 0.778 120 P CB 1.396 32.888 31.700 -0.346 0.000 0.895 121 E N 1.538 121.820 120.200 0.137 0.000 2.318 121 E HA 0.233 4.540 4.350 -0.072 0.000 0.193 121 E C 0.848 177.702 176.600 0.424 0.000 0.998 121 E CA 0.198 56.789 56.400 0.318 0.000 0.859 121 E CB 0.161 30.124 29.700 0.439 0.000 0.812 121 E HN 0.664 nan 8.360 nan 0.000 0.492 122 G N 1.262 110.315 108.800 0.423 0.000 2.361 122 G HA2 0.020 3.937 3.960 -0.072 0.000 0.299 122 G HA3 0.020 3.937 3.960 -0.072 0.000 0.299 122 G C -1.761 173.303 174.900 0.273 0.000 1.544 122 G CA -0.947 44.404 45.100 0.418 0.000 0.860 122 G HN 0.010 nan 8.290 nan 0.000 0.610 123 E N 0.702 120.931 120.200 0.048 0.000 2.360 123 E HA 0.336 4.643 4.350 -0.072 0.000 0.269 123 E C 0.420 176.806 176.600 -0.357 0.000 1.022 123 E CA -0.549 55.529 56.400 -0.537 0.000 0.887 123 E CB 0.416 29.688 29.700 -0.713 0.000 0.990 123 E HN 0.292 nan 8.360 nan 0.000 0.426 124 M N 3.921 123.258 119.600 -0.438 0.000 2.227 124 M HA 0.145 4.582 4.480 -0.072 0.000 0.349 124 M C -0.845 175.284 176.300 -0.286 0.000 1.443 124 M CA -0.143 54.983 55.300 -0.289 0.000 1.110 124 M CB 0.700 33.112 32.600 -0.312 0.000 1.773 124 M HN 0.261 nan 8.290 nan 0.000 0.463 125 V N 4.953 124.721 119.914 -0.243 0.000 2.555 125 V HA 0.491 4.567 4.120 -0.072 0.000 0.302 125 V C -0.090 175.909 176.094 -0.158 0.000 1.038 125 V CA -0.904 61.191 62.300 -0.342 0.000 0.887 125 V CB 2.287 33.790 31.823 -0.534 0.000 0.991 125 V HN 0.590 nan 8.190 nan 0.000 0.434 126 V N 3.938 123.785 119.914 -0.112 0.000 2.481 126 V HA 0.584 4.661 4.120 -0.072 0.000 0.286 126 V C 0.426 176.500 176.094 -0.034 0.000 1.042 126 V CA -0.239 62.073 62.300 0.020 0.000 0.928 126 V CB 1.965 33.903 31.823 0.192 0.000 0.986 126 V HN 1.059 nan 8.190 nan 0.000 0.462 127 T N 2.032 116.586 114.554 -0.000 0.000 2.856 127 T HA 0.912 5.218 4.350 -0.072 0.000 0.283 127 T C -0.472 174.234 174.700 0.009 0.000 1.008 127 T CA -0.293 61.802 62.100 -0.009 0.000 0.997 127 T CB 1.980 70.843 68.868 -0.007 0.000 0.992 127 T HN 1.127 nan 8.240 nan 0.000 0.454 128 A N 2.218 125.034 122.820 -0.007 0.000 2.583 128 A HA 0.678 4.955 4.320 -0.072 0.000 0.289 128 A C 0.435 178.002 177.584 -0.030 0.000 1.151 128 A CA -0.550 51.481 52.037 -0.010 0.000 0.695 128 A CB 0.967 19.959 19.000 -0.013 0.000 1.290 128 A HN 0.820 nan 8.150 nan 0.000 0.419 129 D N 0.153 120.534 120.400 -0.032 0.000 2.378 129 D HA 0.010 4.606 4.640 -0.072 0.000 0.222 129 D C 0.123 176.403 176.300 -0.034 0.000 0.980 129 D CA 1.220 55.199 54.000 -0.036 0.000 0.907 129 D CB 0.060 40.840 40.800 -0.034 0.000 0.899 129 D HN 0.574 nan 8.370 nan 0.000 0.527 130 E N -0.492 119.682 120.200 -0.044 0.000 2.392 130 E HA 0.349 4.656 4.350 -0.072 0.000 0.279 130 E C -2.971 173.589 176.600 -0.067 0.000 0.964 130 E CA -2.210 54.161 56.400 -0.048 0.000 0.777 130 E CB 1.780 31.449 29.700 -0.051 0.000 1.249 130 E HN -0.121 nan 8.360 nan 0.000 0.449 131 P HA 0.101 nan 4.420 nan 0.000 0.271 131 P C -0.410 176.831 177.300 -0.098 0.000 1.226 131 P CA -0.092 62.974 63.100 -0.057 0.000 0.765 131 P CB 0.272 31.956 31.700 -0.027 0.000 0.835 132 I N 3.288 123.773 120.570 -0.141 0.000 2.396 132 I HA 0.104 4.230 4.170 -0.072 0.000 0.289 132 I C 1.301 177.381 176.117 -0.062 0.000 1.056 132 I CA 0.625 61.800 61.300 -0.209 0.000 1.365 132 I CB 0.244 38.008 38.000 -0.393 0.000 1.407 132 I HN 0.347 nan 8.210 nan 0.000 0.509 133 T N 3.280 117.830 114.554 -0.008 0.000 2.969 133 T HA 0.113 4.420 4.350 -0.072 0.000 0.258 133 T C 0.482 175.273 174.700 0.153 0.000 0.962 133 T CA 0.195 62.338 62.100 0.071 0.000 0.903 133 T CB 0.413 69.292 68.868 0.018 0.000 1.177 133 T HN 0.800 nan 8.240 nan 0.000 0.511 134 S N -0.027 115.705 115.700 0.054 0.000 2.596 134 S HA 0.528 4.954 4.470 -0.072 0.000 0.270 134 S C -2.799 171.521 174.600 -0.467 0.000 1.155 134 S CA -1.137 56.929 58.200 -0.223 0.000 0.827 134 S CB 1.672 64.762 63.200 -0.185 0.000 1.130 134 S HN -0.246 nan 8.310 nan 0.000 0.467 135 P HA -0.104 nan 4.420 nan 0.000 0.216 135 P C 1.399 178.590 177.300 -0.182 0.000 1.150 135 P CA 1.541 64.241 63.100 -0.668 0.000 0.837 135 P CB 0.050 31.400 31.700 -0.583 0.000 0.786 136 E N 0.357 120.455 120.200 -0.169 0.000 2.219 136 E HA -0.227 4.079 4.350 -0.072 0.000 0.198 136 E C 1.360 177.935 176.600 -0.042 0.000 0.998 136 E CA 1.581 57.942 56.400 -0.065 0.000 0.818 136 E CB -1.171 28.486 29.700 -0.072 0.000 0.741 136 E HN 0.158 nan 8.360 nan 0.000 0.477 137 D N -0.945 119.388 120.400 -0.112 0.000 2.264 137 D HA -0.115 4.482 4.640 -0.072 0.000 0.208 137 D C 1.054 177.259 176.300 -0.159 0.000 0.966 137 D CA 0.666 54.570 54.000 -0.160 0.000 0.864 137 D CB -0.182 40.468 40.800 -0.249 0.000 0.933 137 D HN 0.291 nan 8.370 nan 0.000 0.499 138 F N 0.744 120.721 119.950 0.046 0.000 2.569 138 F HA 0.059 4.543 4.527 -0.072 0.000 0.295 138 F C 0.890 176.762 175.800 0.120 0.000 1.115 138 F CA -0.328 57.747 58.000 0.126 0.000 1.450 138 F CB -0.241 38.902 39.000 0.237 0.000 1.107 138 F HN -0.262 nan 8.300 nan 0.000 0.563 139 D N 0.533 121.077 120.400 0.241 0.000 2.533 139 D HA -0.097 4.500 4.640 -0.072 0.000 0.236 139 D C 0.921 177.296 176.300 0.126 0.000 1.137 139 D CA 0.889 54.987 54.000 0.163 0.000 0.867 139 D CB 0.157 41.014 40.800 0.094 0.000 1.170 139 D HN 0.121 nan 8.370 nan 0.000 0.474 140 N N 0.871 119.639 118.700 0.113 0.000 2.900 140 N HA -0.231 4.465 4.740 -0.072 0.000 0.240 140 N C -0.884 174.677 175.510 0.086 0.000 0.953 140 N CA 1.130 54.228 53.050 0.080 0.000 0.950 140 N CB -0.587 37.932 38.487 0.053 0.000 1.102 140 N HN 0.481 nan 8.380 nan 0.000 0.593 141 K N 0.707 121.188 120.400 0.135 0.000 2.144 141 K HA 0.238 4.515 4.320 -0.072 0.000 0.270 141 K C -0.188 176.475 176.600 0.106 0.000 1.005 141 K CA -0.244 56.123 56.287 0.134 0.000 0.932 141 K CB 0.725 33.358 32.500 0.222 0.000 1.021 141 K HN 0.086 nan 8.250 nan 0.000 0.462 142 K N 3.170 123.605 120.400 0.058 0.000 2.264 142 K HA 0.307 4.583 4.320 -0.072 0.000 0.277 142 K C -0.532 176.061 176.600 -0.011 0.000 1.067 142 K CA -0.469 55.826 56.287 0.014 0.000 0.900 142 K CB 0.634 33.131 32.500 -0.006 0.000 1.124 142 K HN 0.243 nan 8.250 nan 0.000 0.469 143 I N 2.760 123.288 120.570 -0.070 0.000 2.441 143 I HA 0.303 4.430 4.170 -0.072 0.000 0.295 143 I C 0.196 176.157 176.117 -0.261 0.000 0.994 143 I CA -0.806 60.380 61.300 -0.189 0.000 1.144 143 I CB 1.409 39.160 38.000 -0.415 0.000 1.314 143 I HN 0.520 nan 8.210 nan 0.000 0.445 144 R N 5.217 125.587 120.500 -0.217 0.000 2.207 144 R HA 0.532 4.829 4.340 -0.072 0.000 0.334 144 R C -0.579 175.596 176.300 -0.208 0.000 1.013 144 R CA 0.014 56.008 56.100 -0.176 0.000 0.858 144 R CB 0.874 31.109 30.300 -0.109 0.000 1.094 144 R HN 0.927 nan 8.270 nan 0.000 0.457 145 T N 0.503 114.937 114.554 -0.200 0.000 2.773 145 T HA 0.460 4.767 4.350 -0.072 0.000 0.278 145 T C 0.785 175.424 174.700 -0.101 0.000 1.011 145 T CA -0.878 61.123 62.100 -0.164 0.000 1.014 145 T CB 1.091 69.840 68.868 -0.197 0.000 1.293 145 T HN 0.438 nan 8.240 nan 0.000 0.554 146 M N 1.358 120.907 119.600 -0.085 0.000 2.232 146 M HA 0.217 4.653 4.480 -0.072 0.000 0.321 146 M C 0.039 176.295 176.300 -0.074 0.000 1.101 146 M CA 0.027 55.292 55.300 -0.058 0.000 1.181 146 M CB 0.459 33.060 32.600 0.001 0.000 1.432 146 M HN 0.668 nan 8.290 nan 0.000 0.457 147 T N 3.135 117.668 114.554 -0.034 0.000 2.782 147 T HA 0.257 4.564 4.350 -0.072 0.000 0.298 147 T C -0.172 174.535 174.700 0.011 0.000 0.944 147 T CA -0.413 61.673 62.100 -0.024 0.000 1.001 147 T CB -0.563 68.294 68.868 -0.019 0.000 0.932 147 T HN 0.528 nan 8.240 nan 0.000 0.524 148 N N 3.911 122.591 118.700 -0.033 0.000 2.647 148 N HA 0.172 4.868 4.740 -0.072 0.000 0.259 148 N C -2.729 172.779 175.510 -0.003 0.000 1.098 148 N CA -1.475 51.580 53.050 0.009 0.000 0.984 148 N CB 2.409 40.875 38.487 -0.036 0.000 1.683 148 N HN -0.008 nan 8.380 nan 0.000 0.501 149 P HA -0.060 nan 4.420 nan 0.000 0.216 149 P C 1.516 178.840 177.300 0.040 0.000 1.150 149 P CA 1.159 64.285 63.100 0.042 0.000 0.843 149 P CB 0.406 32.145 31.700 0.065 0.000 0.787 150 L N -2.042 119.229 121.223 0.080 0.000 2.217 150 L HA -0.084 4.213 4.340 -0.072 0.000 0.211 150 L C 2.347 179.224 176.870 0.011 0.000 1.107 150 L CA 0.881 55.774 54.840 0.088 0.000 0.783 150 L CB -0.596 41.591 42.059 0.213 0.000 0.919 150 L HN 0.003 nan 8.230 nan 0.000 0.442 151 L N -0.687 120.496 121.223 -0.068 0.000 2.095 151 L HA -0.058 4.239 4.340 -0.072 0.000 0.204 151 L C 2.857 179.726 176.870 -0.002 0.000 1.080 151 L CA 0.840 55.630 54.840 -0.084 0.000 0.759 151 L CB -0.571 41.344 42.059 -0.240 0.000 0.914 151 L HN 0.187 nan 8.230 nan 0.000 0.439 152 A N 0.082 122.886 122.820 -0.027 0.000 1.902 152 A HA -0.257 4.020 4.320 -0.072 0.000 0.217 152 A C 2.158 179.726 177.584 -0.027 0.000 1.181 152 A CA 1.958 53.986 52.037 -0.015 0.000 0.623 152 A CB -0.412 18.575 19.000 -0.022 0.000 0.818 152 A HN 0.360 nan 8.150 nan 0.000 0.443 153 E N -0.473 119.701 120.200 -0.044 0.000 2.150 153 E HA -0.087 4.220 4.350 -0.072 0.000 0.193 153 E C 1.974 178.461 176.600 -0.189 0.000 0.985 153 E CA 1.649 58.002 56.400 -0.079 0.000 0.814 153 E CB -0.493 29.182 29.700 -0.041 0.000 0.752 153 E HN 0.513 nan 8.360 nan 0.000 0.466 154 T N -0.458 113.961 114.554 -0.226 0.000 2.684 154 T HA -0.184 4.123 4.350 -0.072 0.000 0.267 154 T C 1.168 175.267 174.700 -1.002 0.000 1.036 154 T CA 1.710 63.500 62.100 -0.517 0.000 1.148 154 T CB -0.435 68.194 68.868 -0.399 0.000 0.863 154 T HN 0.299 nan 8.240 nan 0.000 0.436 155 Y N 0.607 120.573 120.300 -0.557 0.000 2.475 155 Y HA 0.211 4.717 4.550 -0.073 0.000 0.289 155 Y C 2.381 178.103 175.900 -0.297 0.000 1.121 155 Y CA 0.405 58.205 58.100 -0.501 0.000 1.257 155 Y CB 0.005 38.289 38.460 -0.293 0.000 1.026 155 Y HN 0.063 nan 8.280 nan 0.000 0.555 156 K N 0.562 120.892 120.400 -0.116 0.000 2.147 156 K HA -0.123 4.153 4.320 -0.072 0.000 0.205 156 K C 2.081 178.625 176.600 -0.093 0.000 1.049 156 K CA 1.049 57.298 56.287 -0.063 0.000 0.936 156 K CB -0.170 32.298 32.500 -0.053 0.000 0.722 156 K HN 0.240 nan 8.250 nan 0.000 0.446 157 A N -0.166 122.507 122.820 -0.245 0.000 2.168 157 A HA -0.016 4.261 4.320 -0.072 0.000 0.215 157 A C 0.944 178.507 177.584 -0.035 0.000 1.152 157 A CA 0.650 52.568 52.037 -0.198 0.000 0.716 157 A CB -0.253 18.571 19.000 -0.293 0.000 0.794 157 A HN 0.289 nan 8.150 nan 0.000 0.465 158 F N -1.061 118.874 119.950 -0.025 0.000 2.664 158 F HA 0.366 4.849 4.527 -0.073 0.000 0.303 158 F C 1.857 177.709 175.800 0.086 0.000 1.092 158 F CA -0.390 57.629 58.000 0.032 0.000 1.305 158 F CB -0.517 38.497 39.000 0.023 0.000 1.054 158 F HN 0.315 nan 8.300 nan 0.000 0.565 159 G N 0.266 109.184 108.800 0.196 0.000 2.184 159 G HA2 -0.199 3.717 3.960 -0.072 0.000 0.264 159 G HA3 -0.199 3.717 3.960 -0.072 0.000 0.264 159 G C 0.650 175.644 174.900 0.157 0.000 0.975 159 G CA 0.149 45.336 45.100 0.145 0.000 0.642 159 G HN 0.683 nan 8.290 nan 0.000 0.536 160 A N -0.422 122.525 122.820 0.212 0.000 2.313 160 A HA 0.711 4.987 4.320 -0.072 0.000 0.261 160 A C 0.598 178.244 177.584 0.103 0.000 1.090 160 A CA 1.032 53.187 52.037 0.197 0.000 0.807 160 A CB 0.511 19.682 19.000 0.286 0.000 1.055 160 A HN 0.784 nan 8.150 nan 0.000 0.492 161 T N 3.026 117.621 114.554 0.068 0.000 2.821 161 T HA 0.471 4.777 4.350 -0.072 0.000 0.307 161 T C -2.717 171.974 174.700 -0.015 0.000 1.034 161 T CA -0.864 61.250 62.100 0.024 0.000 0.953 161 T CB 0.869 69.748 68.868 0.018 0.000 0.968 161 T HN 0.380 nan 8.240 nan 0.000 0.462 162 P HA 0.167 nan 4.420 nan 0.000 0.262 162 P C -0.542 176.719 177.300 -0.066 0.000 1.199 162 P CA 0.078 63.135 63.100 -0.072 0.000 0.763 162 P CB 0.239 31.910 31.700 -0.048 0.000 0.790 163 T N 6.036 120.537 114.554 -0.090 0.000 2.930 163 T HA 0.365 4.672 4.350 -0.072 0.000 0.313 163 T C -2.582 172.074 174.700 -0.073 0.000 1.019 163 T CA -1.568 60.491 62.100 -0.068 0.000 1.004 163 T CB 1.233 70.065 68.868 -0.061 0.000 0.987 163 T HN 0.235 nan 8.240 nan 0.000 0.456 164 P HA 0.520 nan 4.420 nan 0.000 0.279 164 P C -0.960 176.313 177.300 -0.045 0.000 1.239 164 P CA -0.509 62.561 63.100 -0.051 0.000 0.789 164 P CB 1.277 32.953 31.700 -0.039 0.000 0.933 165 L N 3.410 124.609 121.223 -0.040 0.000 2.513 165 L HA 0.357 4.654 4.340 -0.072 0.000 0.261 165 L C -2.571 174.289 176.870 -0.017 0.000 0.945 165 L CA -2.285 52.533 54.840 -0.037 0.000 0.848 165 L CB 2.827 44.853 42.059 -0.055 0.000 1.334 165 L HN 0.176 nan 8.230 nan 0.000 0.407 166 P HA -0.088 nan 4.420 nan 0.000 0.266 166 P C 0.336 177.659 177.300 0.039 0.000 1.195 166 P CA -0.030 63.081 63.100 0.019 0.000 0.768 166 P CB 0.571 32.276 31.700 0.007 0.000 0.838 167 W N 3.970 125.208 121.300 -0.103 0.000 2.305 167 W HA -0.198 4.422 4.660 -0.067 0.000 0.308 167 W C 1.499 177.976 176.519 -0.070 0.000 1.226 167 W CA 2.125 59.402 57.345 -0.114 0.000 1.253 167 W CB -0.936 28.418 29.460 -0.177 0.000 1.146 167 W HN 0.511 nan 8.180 nan 0.000 0.507 168 G N 0.328 109.073 108.800 -0.091 0.000 2.498 168 G HA2 -0.254 3.663 3.960 -0.072 0.000 0.219 168 G HA3 -0.254 3.663 3.960 -0.072 0.000 0.219 168 G C 1.221 176.006 174.900 -0.191 0.000 1.119 168 G CA 0.822 45.815 45.100 -0.178 0.000 0.766 168 G HN 0.500 nan 8.290 nan 0.000 0.552 169 E N -0.316 119.790 120.200 -0.157 0.000 2.481 169 E HA 0.139 4.445 4.350 -0.072 0.000 0.198 169 E C 2.188 178.702 176.600 -0.142 0.000 1.027 169 E CA -0.319 56.012 56.400 -0.116 0.000 0.900 169 E CB 0.617 30.274 29.700 -0.072 0.000 0.993 169 E HN 0.274 nan 8.360 nan 0.000 0.482 170 V N 0.874 120.646 119.914 -0.237 0.000 2.261 170 V HA -0.308 3.768 4.120 -0.072 0.000 0.246 170 V C 2.042 178.016 176.094 -0.199 0.000 1.047 170 V CA 1.928 64.082 62.300 -0.244 0.000 1.015 170 V CB -0.627 30.967 31.823 -0.381 0.000 0.642 170 V HN 0.342 nan 8.190 nan 0.000 0.446 171 Y N 1.797 121.887 120.300 -0.351 0.000 2.069 171 Y HA -0.279 4.228 4.550 -0.072 0.000 0.278 171 Y C 2.401 178.192 175.900 -0.183 0.000 1.175 171 Y CA 2.179 60.120 58.100 -0.266 0.000 1.134 171 Y CB -0.804 37.493 38.460 -0.273 0.000 0.965 171 Y HN 0.229 nan 8.280 nan 0.000 0.498 172 G N -0.961 107.890 108.800 0.085 0.000 2.422 172 G HA2 -0.241 3.676 3.960 -0.072 0.000 0.218 172 G HA3 -0.241 3.676 3.960 -0.072 0.000 0.218 172 G C 1.842 176.705 174.900 -0.061 0.000 1.146 172 G CA 0.759 45.873 45.100 0.023 0.000 0.769 172 G HN 0.629 nan 8.290 nan 0.000 0.547 173 G N 0.899 109.648 108.800 -0.085 0.000 2.421 173 G HA2 -0.153 3.764 3.960 -0.072 0.000 0.216 173 G HA3 -0.153 3.764 3.960 -0.072 0.000 0.216 173 G C 1.648 176.482 174.900 -0.110 0.000 1.171 173 G CA 0.777 45.822 45.100 -0.091 0.000 0.775 173 G HN 0.287 nan 8.290 nan 0.000 0.543 174 L N 0.589 121.717 121.223 -0.157 0.000 2.083 174 L HA -0.059 4.238 4.340 -0.072 0.000 0.209 174 L C 2.803 179.571 176.870 -0.170 0.000 1.083 174 L CA 1.417 56.153 54.840 -0.174 0.000 0.752 174 L CB -1.110 40.802 42.059 -0.245 0.000 0.899 174 L HN 0.319 nan 8.230 nan 0.000 0.433 175 Q N -0.138 119.544 119.800 -0.196 0.000 2.049 175 Q HA -0.162 4.135 4.340 -0.072 0.000 0.198 175 Q C 2.045 177.991 176.000 -0.090 0.000 0.971 175 Q CA 2.352 58.060 55.803 -0.158 0.000 0.833 175 Q CB 0.022 28.672 28.738 -0.146 0.000 0.896 175 Q HN 0.621 nan 8.270 nan 0.000 0.434 176 T N -3.399 111.113 114.554 -0.071 0.000 2.951 176 T HA 0.131 4.437 4.350 -0.072 0.000 0.268 176 T C 1.362 176.034 174.700 -0.047 0.000 1.073 176 T CA 1.289 63.360 62.100 -0.048 0.000 1.134 176 T CB -0.098 68.747 68.868 -0.039 0.000 0.884 176 T HN 0.521 nan 8.240 nan 0.000 0.479 177 G N 0.758 109.524 108.800 -0.057 0.000 2.144 177 G HA2 -0.211 3.706 3.960 -0.072 0.000 0.218 177 G HA3 -0.211 3.706 3.960 -0.072 0.000 0.218 177 G C 0.734 175.611 174.900 -0.039 0.000 0.988 177 G CA 0.162 45.234 45.100 -0.047 0.000 0.659 177 G HN 0.525 nan 8.290 nan 0.000 0.522 178 I N 0.708 121.251 120.570 -0.044 0.000 2.163 178 I HA -0.040 4.086 4.170 -0.072 0.000 0.243 178 I C 1.738 177.831 176.117 -0.041 0.000 1.085 178 I CA 1.983 63.259 61.300 -0.040 0.000 1.347 178 I CB -0.204 37.769 38.000 -0.045 0.000 1.044 178 I HN 0.527 nan 8.210 nan 0.000 0.408 179 I N -3.076 117.463 120.570 -0.052 0.000 2.603 179 I HA 0.299 4.426 4.170 -0.072 0.000 0.300 179 I C 0.160 176.251 176.117 -0.043 0.000 1.017 179 I CA -0.713 60.557 61.300 -0.049 0.000 1.098 179 I CB 1.858 39.818 38.000 -0.067 0.000 1.279 179 I HN -0.080 nan 8.210 nan 0.000 0.437 180 D N 3.400 123.788 120.400 -0.019 0.000 2.213 180 D HA 0.161 4.757 4.640 -0.072 0.000 0.205 180 D C 0.765 177.063 176.300 -0.004 0.000 0.961 180 D CA 0.957 54.955 54.000 -0.005 0.000 0.853 180 D CB 0.829 41.648 40.800 0.032 0.000 0.967 180 D HN 0.857 nan 8.370 nan 0.000 0.496 181 G N -0.190 108.612 108.800 0.004 0.000 2.663 181 G HA2 0.488 4.404 3.960 -0.072 0.000 0.299 181 G HA3 0.488 4.404 3.960 -0.072 0.000 0.299 181 G C -1.835 173.048 174.900 -0.028 0.000 1.372 181 G CA -0.558 44.549 45.100 0.012 0.000 0.781 181 G HN 0.096 nan 8.290 nan 0.000 0.491 182 Q N -1.210 118.580 119.800 -0.015 0.000 2.575 182 Q HA 0.596 4.893 4.340 -0.072 0.000 0.290 182 Q C -1.414 174.583 176.000 -0.005 0.000 0.963 182 Q CA -0.991 54.784 55.803 -0.046 0.000 0.783 182 Q CB 1.414 30.128 28.738 -0.040 0.000 1.467 182 Q HN 0.768 nan 8.270 nan 0.000 0.402 183 E N 1.446 121.637 120.200 -0.015 0.000 2.222 183 E HA 0.796 5.103 4.350 -0.072 0.000 0.267 183 E C -0.975 175.636 176.600 0.018 0.000 0.884 183 E CA -0.924 55.494 56.400 0.030 0.000 0.764 183 E CB 1.701 31.470 29.700 0.115 0.000 1.169 183 E HN 0.548 nan 8.360 nan 0.000 0.413 184 N N 2.081 120.779 118.700 -0.003 0.000 2.927 184 N HA 0.374 5.070 4.740 -0.072 0.000 0.248 184 N C -2.937 172.509 175.510 -0.107 0.000 1.443 184 N CA -1.746 51.298 53.050 -0.009 0.000 0.870 184 N CB 2.228 40.783 38.487 0.114 0.000 1.444 184 N HN 0.325 nan 8.380 nan 0.000 0.519 185 P HA 0.183 nan 4.420 nan 0.000 0.269 185 P C 1.173 178.176 177.300 -0.496 0.000 1.215 185 P CA -0.288 62.495 63.100 -0.529 0.000 0.780 185 P CB 0.818 31.782 31.700 -1.225 0.000 0.898 186 I N 2.418 122.758 120.570 -0.384 0.000 2.248 186 I HA -0.289 3.838 4.170 -0.072 0.000 0.248 186 I C 1.654 177.712 176.117 -0.100 0.000 1.107 186 I CA 1.766 62.979 61.300 -0.146 0.000 1.373 186 I CB -0.623 37.391 38.000 0.023 0.000 1.055 186 I HN 0.344 nan 8.210 nan 0.000 0.418 187 F N -2.188 117.712 119.950 -0.085 0.000 2.293 187 F HA -0.063 4.423 4.527 -0.069 0.000 0.300 187 F C 1.927 177.598 175.800 -0.215 0.000 1.086 187 F CA 0.625 58.494 58.000 -0.217 0.000 1.375 187 F CB -1.639 37.123 39.000 -0.397 0.000 1.045 187 F HN 0.038 nan 8.300 nan 0.000 0.516 188 W N 0.943 122.216 121.300 -0.046 0.000 2.494 188 W HA 0.134 4.748 4.660 -0.077 0.000 0.286 188 W C 2.244 178.919 176.519 0.260 0.000 1.218 188 W CA 0.163 57.554 57.345 0.078 0.000 1.313 188 W CB -0.250 29.125 29.460 -0.143 0.000 1.105 188 W HN -0.043 nan 8.180 nan 0.000 0.561 189 I N 0.266 121.047 120.570 0.350 0.000 2.127 189 I HA -0.314 3.813 4.170 -0.072 0.000 0.241 189 I C 2.712 179.042 176.117 0.354 0.000 1.075 189 I CA 1.512 62.991 61.300 0.298 0.000 1.334 189 I CB -0.587 37.508 38.000 0.158 0.000 1.040 189 I HN 0.006 nan 8.210 nan 0.000 0.405 190 E N 0.924 121.309 120.200 0.309 0.000 2.028 190 E HA -0.257 4.049 4.350 -0.072 0.000 0.191 190 E C 2.279 179.098 176.600 0.364 0.000 0.988 190 E CA 1.948 58.566 56.400 0.363 0.000 0.799 190 E CB -0.187 29.627 29.700 0.189 0.000 0.755 190 E HN 0.365 nan 8.360 nan 0.000 0.447 191 S N -0.418 115.462 115.700 0.301 0.000 2.387 191 S HA -0.112 4.315 4.470 -0.072 0.000 0.230 191 S C 1.885 176.709 174.600 0.374 0.000 1.035 191 S CA 1.733 60.115 58.200 0.302 0.000 1.014 191 S CB -0.505 62.859 63.200 0.273 0.000 0.836 191 S HN 0.352 nan 8.310 nan 0.000 0.466 192 G N -0.982 108.102 108.800 0.472 0.000 3.233 192 G HA2 0.426 4.343 3.960 -0.072 0.000 0.227 192 G HA3 0.426 4.343 3.960 -0.072 0.000 0.227 192 G C 0.993 176.002 174.900 0.182 0.000 1.175 192 G CA 0.137 45.470 45.100 0.388 0.000 0.781 192 G HN 1.297 nan 8.290 nan 0.000 0.542 193 G N 0.151 109.032 108.800 0.134 0.000 2.233 193 G HA2 -0.298 3.619 3.960 -0.072 0.000 0.270 193 G HA3 -0.298 3.619 3.960 -0.072 0.000 0.270 193 G C 1.099 175.869 174.900 -0.215 0.000 1.011 193 G CA 0.584 45.596 45.100 -0.147 0.000 0.762 193 G HN 0.307 nan 8.290 nan 0.000 0.511 194 L N -0.367 120.818 121.223 -0.065 0.000 2.083 194 L HA -0.015 4.282 4.340 -0.072 0.000 0.209 194 L C 2.807 179.560 176.870 -0.196 0.000 1.083 194 L CA 2.439 57.204 54.840 -0.126 0.000 0.752 194 L CB -1.382 40.670 42.059 -0.012 0.000 0.899 194 L HN 0.687 nan 8.230 nan 0.000 0.433 195 Y N -0.864 119.444 120.300 0.012 0.000 2.365 195 Y HA -0.196 4.310 4.550 -0.073 0.000 0.287 195 Y C 2.083 177.971 175.900 -0.020 0.000 1.162 195 Y CA 1.094 59.192 58.100 -0.004 0.000 1.260 195 Y CB -1.296 37.180 38.460 0.027 0.000 0.976 195 Y HN 0.268 nan 8.280 nan 0.000 0.548 196 E N 0.429 120.330 120.200 -0.497 0.000 2.208 196 E HA -0.074 4.232 4.350 -0.072 0.000 0.193 196 E C 1.728 178.206 176.600 -0.203 0.000 0.988 196 E CA 1.610 57.856 56.400 -0.257 0.000 0.828 196 E CB 0.045 29.583 29.700 -0.270 0.000 0.763 196 E HN 0.581 nan 8.360 nan 0.000 0.478 197 V N -3.714 115.991 119.914 -0.348 0.000 3.477 197 V HA 0.316 4.392 4.120 -0.072 0.000 0.297 197 V C 0.507 176.461 176.094 -0.233 0.000 1.433 197 V CA -0.297 61.797 62.300 -0.343 0.000 1.052 197 V CB 1.303 32.755 31.823 -0.619 0.000 0.895 197 V HN -0.017 nan 8.190 nan 0.000 0.438 198 S N 1.428 117.029 115.700 -0.164 0.000 2.486 198 S HA 0.482 4.909 4.470 -0.072 0.000 0.144 198 S C -2.098 172.492 174.600 -0.017 0.000 1.542 198 S CA -0.438 57.706 58.200 -0.092 0.000 1.262 198 S CB 1.175 64.312 63.200 -0.105 0.000 1.462 198 S HN 0.365 nan 8.310 nan 0.000 0.381 199 P HA 0.044 nan 4.420 nan 0.000 0.226 199 P C -0.499 176.829 177.300 0.045 0.000 1.153 199 P CA 0.649 63.783 63.100 0.057 0.000 0.777 199 P CB -0.165 31.559 31.700 0.041 0.000 0.794 200 N N 0.081 118.790 118.700 0.015 0.000 2.439 200 N HA 0.331 5.028 4.740 -0.072 0.000 0.249 200 N C -0.966 174.542 175.510 -0.004 0.000 1.003 200 N CA -0.474 52.580 53.050 0.007 0.000 0.942 200 N CB 0.465 38.945 38.487 -0.012 0.000 1.115 200 N HN -0.145 nan 8.380 nan 0.000 0.505 201 L N 1.931 123.155 121.223 0.002 0.000 2.309 201 L HA 0.512 4.808 4.340 -0.072 0.000 0.282 201 L C 0.132 176.976 176.870 -0.043 0.000 1.036 201 L CA -0.215 54.594 54.840 -0.051 0.000 0.806 201 L CB 1.698 43.721 42.059 -0.059 0.000 1.220 201 L HN 0.480 nan 8.230 nan 0.000 0.429 202 T N 2.905 117.386 114.554 -0.122 0.000 2.841 202 T HA 0.479 4.786 4.350 -0.072 0.000 0.285 202 T C -0.535 174.068 174.700 -0.162 0.000 0.991 202 T CA -0.206 61.861 62.100 -0.054 0.000 0.966 202 T CB 0.529 69.368 68.868 -0.049 0.000 0.962 202 T HN 0.075 nan 8.240 nan 0.000 0.438 203 F N 2.992 122.923 119.950 -0.031 0.000 2.451 203 F HA 0.214 4.698 4.527 -0.073 0.000 0.356 203 F C 2.150 177.924 175.800 -0.043 0.000 1.178 203 F CA -0.758 57.216 58.000 -0.045 0.000 1.210 203 F CB 0.469 39.446 39.000 -0.039 0.000 1.504 203 F HN 0.688 nan 8.300 nan 0.000 0.598 204 T N -2.806 111.772 114.554 0.040 0.000 2.995 204 T HA -0.098 4.209 4.350 -0.072 0.000 0.269 204 T C 1.270 176.060 174.700 0.150 0.000 1.091 204 T CA 0.740 62.828 62.100 -0.020 0.000 1.128 204 T CB -0.223 68.528 68.868 -0.196 0.000 0.891 204 T HN 0.473 nan 8.240 nan 0.000 0.492 205 S N 1.114 116.867 115.700 0.088 0.000 3.586 205 S HA -0.199 4.228 4.470 -0.072 0.000 0.309 205 S C 0.924 175.508 174.600 -0.026 0.000 1.195 205 S CA 0.830 59.068 58.200 0.062 0.000 0.895 205 S CB -2.204 61.152 63.200 0.260 0.000 0.983 205 S HN 1.014 nan 8.310 nan 0.000 0.563 206 H N -0.103 118.719 119.070 -0.412 0.000 2.520 206 H HA 0.455 4.968 4.556 -0.071 0.000 0.279 206 H C 0.789 175.851 175.328 -0.443 0.000 0.990 206 H CA 0.999 56.476 56.048 -0.951 0.000 1.288 206 H CB -0.016 29.128 29.762 -1.029 0.000 1.446 206 H HN 0.487 nan 8.280 nan 0.000 0.538 207 G N -0.137 108.049 108.800 -1.023 0.000 2.638 207 G HA2 0.419 4.335 3.960 -0.072 0.000 0.302 207 G HA3 0.419 4.335 3.960 -0.072 0.000 0.302 207 G C -2.116 172.484 174.900 -0.500 0.000 1.365 207 G CA -0.828 43.913 45.100 -0.598 0.000 0.987 207 G HN 0.208 nan 8.290 nan 0.000 0.495 208 W N 1.699 122.972 121.300 -0.045 0.000 2.554 208 W HA 0.449 5.064 4.660 -0.074 0.000 0.324 208 W C -0.459 176.102 176.519 0.070 0.000 1.018 208 W CA -1.220 56.151 57.345 0.044 0.000 1.243 208 W CB 1.556 31.069 29.460 0.089 0.000 1.345 208 W HN 0.485 nan 8.180 nan 0.000 0.441 209 F N 4.249 124.287 119.950 0.147 0.000 2.557 209 F HA 0.213 4.695 4.527 -0.075 0.000 0.384 209 F C 0.615 176.398 175.800 -0.027 0.000 1.057 209 F CA 0.945 58.990 58.000 0.075 0.000 1.169 209 F CB 0.305 39.355 39.000 0.084 0.000 1.070 209 F HN 0.105 nan 8.300 nan 0.000 0.554 210 T N 5.182 119.264 114.554 -0.787 0.000 2.859 210 T HA 0.458 4.765 4.350 -0.072 0.000 0.281 210 T C -0.157 173.870 174.700 -1.122 0.000 1.005 210 T CA -0.516 61.093 62.100 -0.819 0.000 1.025 210 T CB 1.684 69.928 68.868 -1.041 0.000 0.977 210 T HN 0.696 nan 8.240 nan 0.000 0.458 211 T N 0.516 114.507 114.554 -0.938 0.000 2.838 211 T HA 0.793 5.099 4.350 -0.072 0.000 0.292 211 T C -1.716 172.505 174.700 -0.799 0.000 1.113 211 T CA -0.504 61.092 62.100 -0.840 0.000 1.008 211 T CB 1.367 69.836 68.868 -0.665 0.000 1.259 211 T HN 0.828 nan 8.240 nan 0.000 0.520 212 A N 2.409 124.893 122.820 -0.559 0.000 2.515 212 A HA 0.811 5.087 4.320 -0.072 0.000 0.298 212 A C -1.100 176.316 177.584 -0.281 0.000 1.059 212 A CA -0.719 51.065 52.037 -0.422 0.000 0.698 212 A CB 1.949 20.694 19.000 -0.425 0.000 1.289 212 A HN 0.727 nan 8.150 nan 0.000 0.404 213 M N 3.731 123.201 119.600 -0.217 0.000 2.393 213 M HA 0.706 5.143 4.480 -0.072 0.000 0.316 213 M C -1.239 174.979 176.300 -0.136 0.000 1.087 213 M CA -0.590 54.615 55.300 -0.158 0.000 0.937 213 M CB 1.415 33.940 32.600 -0.125 0.000 1.668 213 M HN 1.007 nan 8.290 nan 0.000 0.438 214 M N 3.246 122.785 119.600 -0.102 0.000 2.622 214 M HA 0.897 5.334 4.480 -0.072 0.000 0.276 214 M C -1.959 174.363 176.300 0.036 0.000 1.265 214 M CA -0.844 54.426 55.300 -0.049 0.000 0.850 214 M CB 2.156 34.724 32.600 -0.053 0.000 1.720 214 M HN 0.603 nan 8.290 nan 0.000 0.465 215 A N 1.543 124.388 122.820 0.041 0.000 2.380 215 A HA 0.527 4.804 4.320 -0.072 0.000 0.315 215 A C -0.656 176.927 177.584 -0.002 0.000 1.101 215 A CA -0.812 51.218 52.037 -0.011 0.000 0.771 215 A CB 1.213 20.250 19.000 0.063 0.000 1.287 215 A HN 0.947 nan 8.150 nan 0.000 0.436 216 N N 1.481 120.156 118.700 -0.041 0.000 2.365 216 N HA -0.102 4.594 4.740 -0.072 0.000 0.265 216 N C 0.752 176.331 175.510 0.115 0.000 1.288 216 N CA 0.571 53.636 53.050 0.025 0.000 0.869 216 N CB 0.822 39.296 38.487 -0.021 0.000 1.071 216 N HN 0.825 nan 8.380 nan 0.000 0.480 217 Q N 2.878 122.733 119.800 0.091 0.000 2.224 217 Q HA -0.161 4.136 4.340 -0.072 0.000 0.203 217 Q C 0.319 176.389 176.000 0.117 0.000 0.970 217 Q CA 1.269 57.138 55.803 0.111 0.000 0.865 217 Q CB 0.241 29.029 28.738 0.083 0.000 0.922 217 Q HN 0.624 nan 8.270 nan 0.000 0.445 218 D N -0.088 120.366 120.400 0.091 0.000 2.084 218 D HA -0.159 4.437 4.640 -0.072 0.000 0.196 218 D C 1.464 177.801 176.300 0.061 0.000 0.985 218 D CA 0.920 54.960 54.000 0.066 0.000 0.826 218 D CB -0.475 40.360 40.800 0.058 0.000 0.978 218 D HN 0.270 nan 8.370 nan 0.000 0.456 219 F N 0.644 120.555 119.950 -0.064 0.000 2.087 219 F HA -0.328 4.157 4.527 -0.070 0.000 0.299 219 F C 2.270 177.993 175.800 -0.128 0.000 1.100 219 F CA 1.459 59.379 58.000 -0.133 0.000 1.226 219 F CB -0.731 38.125 39.000 -0.240 0.000 0.983 219 F HN 0.015 nan 8.300 nan 0.000 0.479 220 Y N 1.231 121.291 120.300 -0.401 0.000 2.133 220 Y HA -0.144 4.360 4.550 -0.077 0.000 0.287 220 Y C 2.410 178.127 175.900 -0.305 0.000 1.134 220 Y CA 2.268 60.092 58.100 -0.460 0.000 1.133 220 Y CB -0.723 37.633 38.460 -0.173 0.000 0.987 220 Y HN 0.231 nan 8.280 nan 0.000 0.502 221 E N -0.778 119.375 120.200 -0.080 0.000 2.209 221 E HA -0.169 4.138 4.350 -0.072 0.000 0.196 221 E C 2.108 178.596 176.600 -0.188 0.000 0.993 221 E CA 0.941 57.282 56.400 -0.098 0.000 0.819 221 E CB -0.403 29.306 29.700 0.014 0.000 0.745 221 E HN 0.624 nan 8.360 nan 0.000 0.477 222 G N 0.425 109.100 108.800 -0.208 0.000 2.880 222 G HA2 0.055 3.972 3.960 -0.072 0.000 0.209 222 G HA3 0.055 3.972 3.960 -0.072 0.000 0.209 222 G C 0.571 175.337 174.900 -0.222 0.000 1.157 222 G CA -0.295 44.705 45.100 -0.168 0.000 0.779 222 G HN 0.003 nan 8.290 nan 0.000 0.539 223 L N 2.224 123.214 121.223 -0.388 0.000 2.461 223 L HA 0.203 4.500 4.340 -0.072 0.000 0.272 223 L C 1.294 178.021 176.870 -0.238 0.000 1.197 223 L CA -0.539 54.084 54.840 -0.360 0.000 0.836 223 L CB 0.917 42.630 42.059 -0.576 0.000 1.105 223 L HN 0.227 nan 8.230 nan 0.000 0.477 224 S N 0.774 116.401 115.700 -0.122 0.000 2.580 224 S HA -0.039 4.388 4.470 -0.072 0.000 0.266 224 S C 0.946 175.489 174.600 -0.095 0.000 1.354 224 S CA -0.311 57.845 58.200 -0.074 0.000 1.008 224 S CB 0.963 64.159 63.200 -0.008 0.000 0.898 224 S HN 0.773 nan 8.310 nan 0.000 0.555 225 E N 0.812 120.974 120.200 -0.063 0.000 2.097 225 E HA -0.243 4.063 4.350 -0.072 0.000 0.196 225 E C 1.629 178.216 176.600 -0.020 0.000 1.000 225 E CA 1.804 58.174 56.400 -0.050 0.000 0.804 225 E CB -0.195 29.492 29.700 -0.023 0.000 0.740 225 E HN 0.815 nan 8.360 nan 0.000 0.454 226 E N 0.795 120.999 120.200 0.005 0.000 2.058 226 E HA -0.193 4.113 4.350 -0.072 0.000 0.194 226 E C 1.717 178.352 176.600 0.059 0.000 0.997 226 E CA 1.675 58.098 56.400 0.038 0.000 0.801 226 E CB -0.163 29.567 29.700 0.049 0.000 0.746 226 E HN 0.313 nan 8.360 nan 0.000 0.450 227 D N 0.042 120.472 120.400 0.051 0.000 2.219 227 D HA -0.112 4.485 4.640 -0.072 0.000 0.205 227 D C 1.759 178.083 176.300 0.039 0.000 0.970 227 D CA 0.747 54.800 54.000 0.089 0.000 0.851 227 D CB -0.106 40.748 40.800 0.088 0.000 0.943 227 D HN 0.231 nan 8.370 nan 0.000 0.488 228 Q N -0.245 119.511 119.800 -0.074 0.000 2.079 228 Q HA -0.179 4.117 4.340 -0.072 0.000 0.200 228 Q C 2.016 178.071 176.000 0.091 0.000 0.974 228 Q CA 1.035 56.777 55.803 -0.102 0.000 0.840 228 Q CB -0.023 28.574 28.738 -0.236 0.000 0.898 228 Q HN 0.120 nan 8.270 nan 0.000 0.430 229 Q N 0.912 120.756 119.800 0.072 0.000 2.084 229 Q HA -0.174 4.123 4.340 -0.072 0.000 0.202 229 Q C 1.860 177.935 176.000 0.125 0.000 0.978 229 Q CA 1.160 57.019 55.803 0.094 0.000 0.844 229 Q CB -0.362 28.418 28.738 0.071 0.000 0.898 229 Q HN 0.335 nan 8.270 nan 0.000 0.426 230 L N -0.657 120.653 121.223 0.146 0.000 2.012 230 L HA -0.144 4.153 4.340 -0.072 0.000 0.210 230 L C 2.070 179.055 176.870 0.191 0.000 1.073 230 L CA 1.660 56.615 54.840 0.191 0.000 0.748 230 L CB -0.725 41.454 42.059 0.200 0.000 0.891 230 L HN 0.152 nan 8.230 nan 0.000 0.431 231 V N -0.435 119.630 119.914 0.253 0.000 2.295 231 V HA -0.267 3.809 4.120 -0.072 0.000 0.246 231 V C 2.686 178.955 176.094 0.291 0.000 1.049 231 V CA 1.724 64.235 62.300 0.351 0.000 1.024 231 V CB -0.706 31.430 31.823 0.521 0.000 0.648 231 V HN 0.525 nan 8.190 nan 0.000 0.447 232 Q N -0.247 119.688 119.800 0.226 0.000 2.096 232 Q HA -0.216 4.080 4.340 -0.072 0.000 0.204 232 Q C 2.058 178.075 176.000 0.028 0.000 0.982 232 Q CA 1.712 57.599 55.803 0.140 0.000 0.850 232 Q CB -0.614 28.197 28.738 0.121 0.000 0.901 232 Q HN 0.627 nan 8.270 nan 0.000 0.422 233 D N 0.354 120.737 120.400 -0.028 0.000 2.144 233 D HA -0.075 4.522 4.640 -0.072 0.000 0.200 233 D C 1.710 177.641 176.300 -0.614 0.000 0.978 233 D CA 1.322 55.187 54.000 -0.226 0.000 0.833 233 D CB -0.082 40.668 40.800 -0.084 0.000 0.961 233 D HN 0.239 nan 8.370 nan 0.000 0.470 234 A N 0.846 123.378 122.820 -0.481 0.000 1.969 234 A HA 0.037 4.313 4.320 -0.072 0.000 0.218 234 A C 2.262 179.745 177.584 -0.169 0.000 1.169 234 A CA 1.814 53.504 52.037 -0.578 0.000 0.635 234 A CB -0.422 18.216 19.000 -0.603 0.000 0.810 234 A HN 0.226 nan 8.150 nan 0.000 0.445 235 A N 0.057 122.940 122.820 0.105 0.000 1.897 235 A HA -0.102 4.175 4.320 -0.072 0.000 0.215 235 A C 1.747 179.357 177.584 0.043 0.000 1.181 235 A CA 1.687 53.848 52.037 0.207 0.000 0.620 235 A CB -0.484 18.672 19.000 0.259 0.000 0.821 235 A HN 0.408 nan 8.150 nan 0.000 0.443 236 D N 0.325 120.695 120.400 -0.049 0.000 2.117 236 D HA -0.073 4.524 4.640 -0.072 0.000 0.197 236 D C 2.217 178.474 176.300 -0.072 0.000 0.987 236 D CA 1.587 55.553 54.000 -0.057 0.000 0.829 236 D CB -0.405 40.338 40.800 -0.095 0.000 0.961 236 D HN 0.412 nan 8.370 nan 0.000 0.460 237 A N 0.981 123.655 122.820 -0.244 0.000 1.873 237 A HA -0.017 4.260 4.320 -0.072 0.000 0.215 237 A C 2.323 179.798 177.584 -0.183 0.000 1.186 237 A CA 2.259 54.163 52.037 -0.220 0.000 0.616 237 A CB -0.852 17.912 19.000 -0.392 0.000 0.823 237 A HN 0.227 nan 8.150 nan 0.000 0.442 238 A N -1.481 121.129 122.820 -0.349 0.000 1.908 238 A HA -0.150 4.127 4.320 -0.072 0.000 0.218 238 A C 2.132 179.395 177.584 -0.535 0.000 1.181 238 A CA 1.771 53.407 52.037 -0.669 0.000 0.627 238 A CB -0.890 17.284 19.000 -1.376 0.000 0.818 238 A HN 0.724 nan 8.150 nan 0.000 0.445 239 Y N 1.181 121.271 120.300 -0.351 0.000 2.070 239 Y HA -0.282 4.223 4.550 -0.075 0.000 0.280 239 Y C 2.093 177.965 175.900 -0.047 0.000 1.148 239 Y CA 2.336 60.415 58.100 -0.035 0.000 1.125 239 Y CB -0.231 38.263 38.460 0.056 0.000 0.975 239 Y HN 0.369 nan 8.280 nan 0.000 0.492 240 D N -1.250 119.213 120.400 0.105 0.000 2.123 240 D HA -0.231 4.365 4.640 -0.072 0.000 0.196 240 D C 2.024 178.302 176.300 -0.036 0.000 0.992 240 D CA 2.005 56.025 54.000 0.032 0.000 0.833 240 D CB -0.726 40.120 40.800 0.077 0.000 0.954 240 D HN 0.553 nan 8.370 nan 0.000 0.455 241 H N -0.045 118.957 119.070 -0.113 0.000 2.387 241 H HA -0.075 4.446 4.556 -0.060 0.000 0.299 241 H C 1.763 177.028 175.328 -0.105 0.000 1.099 241 H CA 2.133 58.116 56.048 -0.109 0.000 1.315 241 H CB 0.161 29.841 29.762 -0.137 0.000 1.380 241 H HN -0.014 nan 8.280 nan 0.000 0.513 242 T N 0.622 115.156 114.554 -0.034 0.000 2.896 242 T HA -0.042 4.265 4.350 -0.072 0.000 0.263 242 T C 1.952 176.597 174.700 -0.091 0.000 1.050 242 T CA 0.877 62.958 62.100 -0.031 0.000 1.140 242 T CB 0.024 68.867 68.868 -0.041 0.000 0.877 242 T HN 0.200 nan 8.240 nan 0.000 0.457 243 I N 1.700 122.126 120.570 -0.241 0.000 2.208 243 I HA -0.114 4.013 4.170 -0.072 0.000 0.245 243 I C 2.571 178.609 176.117 -0.132 0.000 1.097 243 I CA 1.452 62.613 61.300 -0.232 0.000 1.363 243 I CB -1.228 36.573 38.000 -0.332 0.000 1.051 243 I HN 0.257 nan 8.210 nan 0.000 0.413 244 E N 0.628 120.752 120.200 -0.126 0.000 2.077 244 E HA -0.291 4.016 4.350 -0.072 0.000 0.193 244 E C 2.314 178.850 176.600 -0.106 0.000 0.989 244 E CA 1.697 58.029 56.400 -0.114 0.000 0.800 244 E CB -0.388 29.225 29.700 -0.144 0.000 0.746 244 E HN 0.583 nan 8.360 nan 0.000 0.452 245 H N -0.267 118.682 119.070 -0.201 0.000 2.352 245 H HA -0.055 4.463 4.556 -0.064 0.000 0.299 245 H C 1.917 177.154 175.328 -0.152 0.000 1.097 245 H CA 2.243 58.181 56.048 -0.183 0.000 1.311 245 H CB -0.278 29.381 29.762 -0.171 0.000 1.377 245 H HN 0.268 nan 8.280 nan 0.000 0.504 246 I N 0.184 120.586 120.570 -0.279 0.000 2.286 246 I HA -0.205 3.921 4.170 -0.072 0.000 0.245 246 I C 2.451 178.480 176.117 -0.148 0.000 1.104 246 I CA 1.203 62.336 61.300 -0.278 0.000 1.397 246 I CB -0.214 37.751 38.000 -0.058 0.000 1.072 246 I HN 0.237 nan 8.210 nan 0.000 0.417 247 K N 0.653 121.000 120.400 -0.089 0.000 2.032 247 K HA -0.164 4.113 4.320 -0.072 0.000 0.209 247 K C 2.150 178.712 176.600 -0.064 0.000 1.048 247 K CA 1.671 57.935 56.287 -0.038 0.000 0.927 247 K CB -0.562 31.918 32.500 -0.034 0.000 0.712 247 K HN 0.456 nan 8.250 nan 0.000 0.441 248 G N 1.373 110.104 108.800 -0.116 0.000 2.404 248 G HA2 -0.237 3.679 3.960 -0.072 0.000 0.215 248 G HA3 -0.237 3.679 3.960 -0.072 0.000 0.215 248 G C 1.415 176.234 174.900 -0.135 0.000 1.174 248 G CA 0.405 45.439 45.100 -0.110 0.000 0.780 248 G HN 0.146 nan 8.290 nan 0.000 0.537 249 L N 1.276 122.341 121.223 -0.263 0.000 2.079 249 L HA -0.036 4.261 4.340 -0.072 0.000 0.210 249 L C 2.842 179.667 176.870 -0.075 0.000 1.081 249 L CA 2.235 56.911 54.840 -0.272 0.000 0.752 249 L CB -0.513 41.174 42.059 -0.620 0.000 0.896 249 L HN 0.179 nan 8.230 nan 0.000 0.433 250 S N -0.579 115.114 115.700 -0.010 0.000 2.377 250 S HA -0.158 4.269 4.470 -0.072 0.000 0.223 250 S C 1.712 176.354 174.600 0.070 0.000 1.030 250 S CA 1.049 59.314 58.200 0.108 0.000 0.970 250 S CB -0.285 63.007 63.200 0.153 0.000 0.830 250 S HN 0.747 nan 8.310 nan 0.000 0.473 251 E N 1.878 122.093 120.200 0.025 0.000 2.051 251 E HA -0.241 4.066 4.350 -0.072 0.000 0.192 251 E C 1.996 178.601 176.600 0.007 0.000 0.991 251 E CA 1.419 57.826 56.400 0.011 0.000 0.799 251 E CB -0.376 29.319 29.700 -0.007 0.000 0.748 251 E HN 0.642 nan 8.360 nan 0.000 0.449 252 E N 0.683 120.880 120.200 -0.006 0.000 2.072 252 E HA -0.132 4.175 4.350 -0.072 0.000 0.191 252 E C 2.081 178.683 176.600 0.003 0.000 0.985 252 E CA 1.286 57.680 56.400 -0.010 0.000 0.801 252 E CB 0.049 29.734 29.700 -0.026 0.000 0.750 252 E HN 0.209 nan 8.360 nan 0.000 0.452 253 S N 0.704 116.419 115.700 0.024 0.000 2.368 253 S HA -0.140 4.287 4.470 -0.072 0.000 0.225 253 S C 1.783 176.401 174.600 0.029 0.000 1.030 253 S CA 0.861 59.087 58.200 0.043 0.000 0.999 253 S CB -0.285 62.971 63.200 0.094 0.000 0.844 253 S HN 0.257 nan 8.310 nan 0.000 0.459 254 L N 2.221 123.472 121.223 0.048 0.000 2.017 254 L HA -0.096 4.200 4.340 -0.072 0.000 0.208 254 L C 2.032 178.898 176.870 -0.007 0.000 1.073 254 L CA 1.844 56.712 54.840 0.046 0.000 0.745 254 L CB -0.925 41.188 42.059 0.090 0.000 0.894 254 L HN 0.275 nan 8.230 nan 0.000 0.432 255 E N -0.522 119.673 120.200 -0.009 0.000 2.085 255 E HA -0.316 3.991 4.350 -0.072 0.000 0.194 255 E C 2.182 178.755 176.600 -0.046 0.000 0.994 255 E CA 1.584 57.969 56.400 -0.024 0.000 0.801 255 E CB -0.224 29.466 29.700 -0.017 0.000 0.743 255 E HN 0.450 nan 8.360 nan 0.000 0.453 256 K N 0.842 121.215 120.400 -0.045 0.000 2.103 256 K HA -0.162 4.115 4.320 -0.072 0.000 0.207 256 K C 1.987 178.493 176.600 -0.157 0.000 1.048 256 K CA 1.116 57.366 56.287 -0.061 0.000 0.930 256 K CB -0.021 32.465 32.500 -0.024 0.000 0.716 256 K HN 0.080 nan 8.250 nan 0.000 0.444 257 I N 0.696 121.129 120.570 -0.228 0.000 2.233 257 I HA -0.245 3.882 4.170 -0.072 0.000 0.243 257 I C 2.130 178.046 176.117 -0.336 0.000 1.093 257 I CA 1.187 62.187 61.300 -0.499 0.000 1.380 257 I CB -0.127 37.619 38.000 -0.424 0.000 1.067 257 I HN 0.106 nan 8.210 nan 0.000 0.413 258 K N 0.971 121.274 120.400 -0.162 0.000 2.097 258 K HA -0.141 4.136 4.320 -0.072 0.000 0.206 258 K C 2.198 178.752 176.600 -0.076 0.000 1.049 258 K CA 1.535 57.767 56.287 -0.091 0.000 0.933 258 K CB -0.259 32.214 32.500 -0.046 0.000 0.717 258 K HN 0.309 nan 8.250 nan 0.000 0.442 259 A N 1.145 123.919 122.820 -0.075 0.000 1.969 259 A HA -0.022 4.255 4.320 -0.072 0.000 0.218 259 A C 2.237 179.799 177.584 -0.037 0.000 1.169 259 A CA 1.628 53.638 52.037 -0.044 0.000 0.635 259 A CB -0.366 18.614 19.000 -0.033 0.000 0.810 259 A HN 0.323 nan 8.150 nan 0.000 0.445 260 A N -1.479 121.297 122.820 -0.073 0.000 2.030 260 A HA 0.349 4.626 4.320 -0.072 0.000 0.215 260 A C 1.318 178.920 177.584 0.031 0.000 1.164 260 A CA 1.123 53.151 52.037 -0.016 0.000 0.697 260 A CB -0.184 18.805 19.000 -0.018 0.000 0.827 260 A HN 0.539 nan 8.150 nan 0.000 0.457 261 S N -0.669 115.021 115.700 -0.016 0.000 2.532 261 S HA 0.432 4.859 4.470 -0.072 0.000 0.299 261 S C -0.412 174.201 174.600 0.021 0.000 1.105 261 S CA -0.686 57.542 58.200 0.048 0.000 1.018 261 S CB 1.156 64.424 63.200 0.114 0.000 1.021 261 S HN 0.234 nan 8.310 nan 0.000 0.483 262 D N 2.374 122.794 120.400 0.033 0.000 2.194 262 D HA -0.004 4.593 4.640 -0.072 0.000 0.204 262 D C 1.214 177.529 176.300 0.024 0.000 0.964 262 D CA 0.815 54.828 54.000 0.022 0.000 0.846 262 D CB 0.208 41.021 40.800 0.021 0.000 0.962 262 D HN 0.644 nan 8.370 nan 0.000 0.490 263 E N 0.487 120.709 120.200 0.037 0.000 2.481 263 E HA 0.025 4.332 4.350 -0.072 0.000 0.195 263 E C 0.492 177.114 176.600 0.037 0.000 1.047 263 E CA -0.056 56.365 56.400 0.034 0.000 0.867 263 E CB 0.313 30.035 29.700 0.037 0.000 0.858 263 E HN 0.081 nan 8.360 nan 0.000 0.513 264 V N 2.950 122.889 119.914 0.041 0.000 2.572 264 V HA 0.031 4.107 4.120 -0.072 0.000 0.291 264 V C 0.608 176.720 176.094 0.029 0.000 1.039 264 V CA 0.299 62.623 62.300 0.041 0.000 1.055 264 V CB 0.913 32.749 31.823 0.022 0.000 0.969 264 V HN 0.236 nan 8.190 nan 0.000 0.482 265 T N 3.004 117.578 114.554 0.033 0.000 2.888 265 T HA 0.731 5.038 4.350 -0.072 0.000 0.284 265 T C -0.821 173.911 174.700 0.054 0.000 1.017 265 T CA -0.759 61.361 62.100 0.033 0.000 1.022 265 T CB 1.756 70.638 68.868 0.023 0.000 1.013 265 T HN 0.273 nan 8.240 nan 0.000 0.465 266 V N 3.001 122.957 119.914 0.070 0.000 2.376 266 V HA 0.476 4.553 4.120 -0.072 0.000 0.287 266 V C -0.011 176.158 176.094 0.124 0.000 1.015 266 V CA -0.657 61.722 62.300 0.131 0.000 0.834 266 V CB 1.497 33.404 31.823 0.140 0.000 1.001 266 V HN 1.145 nan 8.190 nan 0.000 0.428 267 T N 6.014 120.660 114.554 0.155 0.000 2.779 267 T HA 0.558 4.865 4.350 -0.072 0.000 0.280 267 T C -0.194 174.616 174.700 0.183 0.000 0.987 267 T CA -0.588 61.583 62.100 0.119 0.000 0.966 267 T CB 0.891 69.797 68.868 0.064 0.000 0.933 267 T HN 0.559 nan 8.240 nan 0.000 0.442 268 R N 2.761 123.330 120.500 0.115 0.000 2.393 268 R HA 0.478 4.775 4.340 -0.072 0.000 0.315 268 R C -0.341 176.006 176.300 0.077 0.000 0.952 268 R CA -0.834 55.331 56.100 0.107 0.000 0.842 268 R CB 1.589 31.899 30.300 0.016 0.000 1.163 268 R HN 0.496 nan 8.270 nan 0.000 0.450 269 L N 3.162 124.437 121.223 0.086 0.000 2.461 269 L HA 0.065 4.361 4.340 -0.072 0.000 0.272 269 L C 0.673 177.586 176.870 0.071 0.000 1.197 269 L CA -0.239 54.648 54.840 0.079 0.000 0.836 269 L CB -0.029 42.079 42.059 0.082 0.000 1.105 269 L HN 0.704 nan 8.230 nan 0.000 0.477 270 N N 0.211 118.948 118.700 0.063 0.000 2.476 270 N HA 0.095 4.792 4.740 -0.072 0.000 0.287 270 N C 0.287 175.828 175.510 0.052 0.000 1.262 270 N CA -0.636 52.445 53.050 0.050 0.000 0.980 270 N CB 0.438 38.948 38.487 0.038 0.000 1.163 270 N HN 0.389 nan 8.380 nan 0.000 0.592 271 D N -0.402 120.023 120.400 0.041 0.000 2.106 271 D HA -0.213 4.384 4.640 -0.072 0.000 0.191 271 D C 1.344 177.659 176.300 0.025 0.000 0.997 271 D CA 1.517 55.537 54.000 0.033 0.000 0.834 271 D CB -0.308 40.508 40.800 0.027 0.000 0.956 271 D HN 0.803 nan 8.370 nan 0.000 0.448 272 E N 0.305 120.519 120.200 0.024 0.000 2.058 272 E HA -0.222 4.085 4.350 -0.072 0.000 0.194 272 E C 2.118 178.735 176.600 0.029 0.000 0.997 272 E CA 1.208 57.618 56.400 0.018 0.000 0.801 272 E CB 0.067 29.776 29.700 0.014 0.000 0.746 272 E HN 0.305 nan 8.360 nan 0.000 0.450 273 Q N -0.097 119.737 119.800 0.056 0.000 2.124 273 Q HA -0.144 4.152 4.340 -0.072 0.000 0.202 273 Q C 2.265 178.382 176.000 0.194 0.000 0.977 273 Q CA 1.306 57.176 55.803 0.112 0.000 0.850 273 Q CB -0.036 28.780 28.738 0.130 0.000 0.901 273 Q HN 0.414 nan 8.270 nan 0.000 0.429 274 I N 0.268 120.905 120.570 0.112 0.000 2.286 274 I HA -0.258 3.869 4.170 -0.072 0.000 0.245 274 I C 2.465 178.541 176.117 -0.069 0.000 1.104 274 I CA 0.868 62.191 61.300 0.038 0.000 1.397 274 I CB -0.076 37.914 38.000 -0.016 0.000 1.072 274 I HN 0.218 nan 8.210 nan 0.000 0.417 275 Q N 1.458 121.234 119.800 -0.041 0.000 2.181 275 Q HA -0.175 4.121 4.340 -0.072 0.000 0.205 275 Q C 2.029 178.002 176.000 -0.046 0.000 0.980 275 Q CA 2.194 57.963 55.803 -0.057 0.000 0.862 275 Q CB -0.262 28.460 28.738 -0.026 0.000 0.905 275 Q HN 0.497 nan 8.270 nan 0.000 0.429 276 A N -1.029 121.772 122.820 -0.031 0.000 1.929 276 A HA -0.034 4.243 4.320 -0.072 0.000 0.216 276 A C 1.792 179.302 177.584 -0.124 0.000 1.176 276 A CA 0.964 52.948 52.037 -0.088 0.000 0.628 276 A CB -0.704 18.212 19.000 -0.139 0.000 0.816 276 A HN 0.436 nan 8.150 nan 0.000 0.444 277 F N 0.350 120.254 119.950 -0.076 0.000 2.186 277 F HA -0.056 4.428 4.527 -0.071 0.000 0.299 277 F C 2.214 178.036 175.800 0.038 0.000 1.090 277 F CA 1.698 59.695 58.000 -0.005 0.000 1.307 277 F CB -0.079 38.945 39.000 0.039 0.000 1.019 277 F HN 0.100 nan 8.300 nan 0.000 0.489 278 K N 0.179 120.549 120.400 -0.050 0.000 2.209 278 K HA -0.169 4.108 4.320 -0.072 0.000 0.204 278 K C 1.619 178.255 176.600 0.061 0.000 1.048 278 K CA 1.362 57.612 56.287 -0.062 0.000 0.940 278 K CB -0.244 32.132 32.500 -0.207 0.000 0.729 278 K HN 0.344 nan 8.250 nan 0.000 0.451 279 E N 0.233 120.456 120.200 0.038 0.000 2.409 279 E HA -0.088 4.219 4.350 -0.072 0.000 0.198 279 E C 1.413 178.056 176.600 0.071 0.000 1.024 279 E CA 0.403 56.825 56.400 0.038 0.000 0.861 279 E CB 0.227 29.929 29.700 0.005 0.000 0.788 279 E HN 0.117 nan 8.360 nan 0.000 0.521 280 R N -0.088 120.494 120.500 0.138 0.000 2.317 280 R HA 0.185 4.482 4.340 -0.072 0.000 0.208 280 R C 1.668 178.041 176.300 0.121 0.000 0.914 280 R CA 0.443 56.641 56.100 0.164 0.000 1.060 280 R CB -0.014 30.498 30.300 0.353 0.000 1.015 280 R HN 0.099 nan 8.270 nan 0.000 0.498 281 A N 2.032 124.938 122.820 0.142 0.000 1.929 281 A HA 0.011 4.288 4.320 -0.072 0.000 0.216 281 A C -0.606 177.012 177.584 0.057 0.000 1.176 281 A CA 0.678 52.785 52.037 0.116 0.000 0.628 281 A CB -1.007 18.096 19.000 0.171 0.000 0.816 281 A HN 0.114 nan 8.150 nan 0.000 0.444 282 P HA -0.253 nan 4.420 nan 0.000 0.216 282 P C 1.647 178.966 177.300 0.031 0.000 1.157 282 P CA 1.801 64.925 63.100 0.041 0.000 0.880 282 P CB -0.126 31.596 31.700 0.036 0.000 0.791 283 Q N -0.306 119.504 119.800 0.016 0.000 2.096 283 Q HA -0.200 4.096 4.340 -0.072 0.000 0.208 283 Q C 1.835 177.838 176.000 0.006 0.000 0.993 283 Q CA 2.332 58.136 55.803 0.002 0.000 0.862 283 Q CB -0.533 28.191 28.738 -0.024 0.000 0.915 283 Q HN 0.054 nan 8.270 nan 0.000 0.416 284 V N 0.604 120.515 119.914 -0.004 0.000 2.453 284 V HA -0.208 3.869 4.120 -0.072 0.000 0.247 284 V C 1.937 178.067 176.094 0.060 0.000 1.048 284 V CA 2.052 64.357 62.300 0.009 0.000 1.049 284 V CB -0.643 31.166 31.823 -0.023 0.000 0.672 284 V HN 0.380 nan 8.190 nan 0.000 0.457 285 E N 0.305 120.538 120.200 0.055 0.000 2.077 285 E HA -0.281 4.025 4.350 -0.072 0.000 0.193 285 E C 2.229 178.917 176.600 0.146 0.000 0.989 285 E CA 1.482 57.936 56.400 0.091 0.000 0.800 285 E CB -0.122 29.614 29.700 0.059 0.000 0.746 285 E HN 0.626 nan 8.360 nan 0.000 0.452 286 E N 1.711 121.964 120.200 0.087 0.000 2.051 286 E HA -0.234 4.073 4.350 -0.072 0.000 0.192 286 E C 1.875 178.514 176.600 0.065 0.000 0.991 286 E CA 1.510 57.949 56.400 0.066 0.000 0.799 286 E CB -0.067 29.655 29.700 0.037 0.000 0.748 286 E HN -0.064 nan 8.360 nan 0.000 0.449 287 K N -0.265 120.177 120.400 0.070 0.000 2.074 287 K HA -0.177 4.099 4.320 -0.072 0.000 0.209 287 K C 1.989 178.643 176.600 0.091 0.000 1.048 287 K CA 1.698 58.024 56.287 0.065 0.000 0.926 287 K CB -0.918 31.620 32.500 0.064 0.000 0.713 287 K HN 0.294 nan 8.250 nan 0.000 0.444 288 F N 0.560 120.507 119.950 -0.005 0.000 2.126 288 F HA -0.163 4.321 4.527 -0.073 0.000 0.299 288 F C 1.602 177.393 175.800 -0.015 0.000 1.096 288 F CA 1.333 59.327 58.000 -0.010 0.000 1.255 288 F CB -0.107 38.875 39.000 -0.030 0.000 0.997 288 F HN -0.026 nan 8.300 nan 0.000 0.479 289 I N 0.782 121.285 120.570 -0.112 0.000 2.202 289 I HA -0.230 3.896 4.170 -0.072 0.000 0.242 289 I C 2.249 178.257 176.117 -0.180 0.000 1.091 289 I CA 1.382 62.560 61.300 -0.204 0.000 1.368 289 I CB -1.584 36.396 38.000 -0.032 0.000 1.058 289 I HN 0.276 nan 8.210 nan 0.000 0.410 290 E N 0.502 120.645 120.200 -0.095 0.000 2.097 290 E HA -0.246 4.061 4.350 -0.072 0.000 0.196 290 E C 2.232 178.772 176.600 -0.100 0.000 1.000 290 E CA 1.475 57.831 56.400 -0.073 0.000 0.804 290 E CB -0.193 29.487 29.700 -0.034 0.000 0.740 290 E HN 0.461 nan 8.360 nan 0.000 0.454 291 M N -0.255 119.265 119.600 -0.134 0.000 2.447 291 M HA -0.052 4.385 4.480 -0.072 0.000 0.264 291 M C 2.031 178.219 176.300 -0.187 0.000 1.095 291 M CA 1.361 56.586 55.300 -0.125 0.000 1.125 291 M CB 0.284 32.836 32.600 -0.080 0.000 1.389 291 M HN 0.192 nan 8.290 nan 0.000 0.459 292 T N -4.029 110.333 114.554 -0.320 0.000 2.955 292 T HA 0.482 4.789 4.350 -0.072 0.000 0.251 292 T C 1.173 175.727 174.700 -0.243 0.000 1.002 292 T CA 0.316 62.206 62.100 -0.349 0.000 0.970 292 T CB 0.307 68.761 68.868 -0.689 0.000 1.091 292 T HN 0.466 nan 8.240 nan 0.000 0.495 293 G N 2.041 110.714 108.800 -0.212 0.000 2.552 293 G HA2 -0.326 3.590 3.960 -0.072 0.000 0.265 293 G HA3 -0.326 3.590 3.960 -0.072 0.000 0.265 293 G C 0.494 175.326 174.900 -0.113 0.000 1.234 293 G CA 0.412 45.434 45.100 -0.130 0.000 0.944 293 G HN 0.406 nan 8.290 nan 0.000 0.568 294 E N -0.112 120.045 120.200 -0.072 0.000 2.070 294 E HA -0.204 4.103 4.350 -0.072 0.000 0.197 294 E C 2.741 179.312 176.600 -0.049 0.000 1.004 294 E CA 1.842 58.212 56.400 -0.049 0.000 0.805 294 E CB -0.172 29.507 29.700 -0.035 0.000 0.744 294 E HN 0.606 nan 8.360 nan 0.000 0.451 295 Q N -0.342 119.424 119.800 -0.057 0.000 2.061 295 Q HA -0.147 4.150 4.340 -0.072 0.000 0.204 295 Q C 2.387 178.358 176.000 -0.048 0.000 0.984 295 Q CA 1.364 57.138 55.803 -0.048 0.000 0.846 295 Q CB -0.322 28.392 28.738 -0.040 0.000 0.902 295 Q HN 0.372 nan 8.270 nan 0.000 0.421 296 G N 0.460 109.188 108.800 -0.120 0.000 2.432 296 G HA2 -0.317 3.600 3.960 -0.072 0.000 0.219 296 G HA3 -0.317 3.600 3.960 -0.072 0.000 0.219 296 G C 1.248 176.194 174.900 0.078 0.000 1.135 296 G CA 0.750 45.770 45.100 -0.134 0.000 0.767 296 G HN 0.292 nan 8.290 nan 0.000 0.550 297 Q N -0.229 119.570 119.800 -0.000 0.000 2.079 297 Q HA -0.081 4.216 4.340 -0.072 0.000 0.200 297 Q C 2.403 178.437 176.000 0.055 0.000 0.974 297 Q CA 1.477 57.306 55.803 0.043 0.000 0.840 297 Q CB -0.153 28.587 28.738 0.003 0.000 0.898 297 Q HN 0.683 nan 8.270 nan 0.000 0.430 298 E N -0.134 120.081 120.200 0.025 0.000 2.031 298 E HA -0.234 4.073 4.350 -0.072 0.000 0.193 298 E C 2.007 178.624 176.600 0.029 0.000 0.994 298 E CA 1.205 57.613 56.400 0.013 0.000 0.800 298 E CB -0.104 29.588 29.700 -0.012 0.000 0.752 298 E HN 0.296 nan 8.360 nan 0.000 0.447 299 L N 0.786 122.033 121.223 0.039 0.000 2.046 299 L HA -0.144 4.152 4.340 -0.072 0.000 0.208 299 L C 2.352 179.334 176.870 0.186 0.000 1.077 299 L CA 1.218 56.089 54.840 0.053 0.000 0.747 299 L CB -0.530 41.522 42.059 -0.012 0.000 0.896 299 L HN 0.272 nan 8.230 nan 0.000 0.432 300 L N 0.307 121.639 121.223 0.182 0.000 2.046 300 L HA -0.135 4.162 4.340 -0.072 0.000 0.208 300 L C 2.421 179.374 176.870 0.138 0.000 1.077 300 L CA 2.528 57.441 54.840 0.122 0.000 0.747 300 L CB -1.550 40.607 42.059 0.163 0.000 0.896 300 L HN 0.486 nan 8.230 nan 0.000 0.432 301 D N -1.559 118.905 120.400 0.107 0.000 2.104 301 D HA -0.304 4.293 4.640 -0.072 0.000 0.194 301 D C 1.999 178.342 176.300 0.073 0.000 0.994 301 D CA 1.430 55.476 54.000 0.077 0.000 0.830 301 D CB -0.589 40.240 40.800 0.048 0.000 0.959 301 D HN 0.513 nan 8.370 nan 0.000 0.452 302 Q N -0.933 118.900 119.800 0.054 0.000 2.084 302 Q HA -0.014 4.283 4.340 -0.072 0.000 0.202 302 Q C 1.719 177.716 176.000 -0.005 0.000 0.978 302 Q CA 1.382 57.179 55.803 -0.010 0.000 0.844 302 Q CB -0.764 27.927 28.738 -0.077 0.000 0.898 302 Q HN 0.645 nan 8.270 nan 0.000 0.426 303 F N 0.702 120.639 119.950 -0.021 0.000 2.126 303 F HA -0.190 4.293 4.527 -0.073 0.000 0.299 303 F C 2.047 177.897 175.800 0.085 0.000 1.096 303 F CA 1.634 59.662 58.000 0.047 0.000 1.255 303 F CB -0.058 38.922 39.000 -0.032 0.000 0.997 303 F HN 0.102 nan 8.300 nan 0.000 0.479 304 K N -0.305 120.233 120.400 0.230 0.000 2.097 304 K HA -0.117 4.160 4.320 -0.072 0.000 0.205 304 K C 2.311 178.981 176.600 0.117 0.000 1.050 304 K CA 1.138 57.517 56.287 0.153 0.000 0.938 304 K CB -0.522 32.039 32.500 0.102 0.000 0.718 304 K HN 0.251 nan 8.250 nan 0.000 0.442 305 A N 2.196 125.062 122.820 0.077 0.000 1.877 305 A HA -0.205 4.072 4.320 -0.072 0.000 0.216 305 A C 1.717 179.319 177.584 0.031 0.000 1.186 305 A CA 1.831 53.890 52.037 0.037 0.000 0.620 305 A CB -0.462 18.539 19.000 0.002 0.000 0.822 305 A HN 0.160 nan 8.150 nan 0.000 0.443 306 D N -0.363 120.039 120.400 0.004 0.000 2.116 306 D HA -0.165 4.431 4.640 -0.072 0.000 0.193 306 D C 1.876 178.272 176.300 0.160 0.000 0.998 306 D CA 1.614 55.579 54.000 -0.059 0.000 0.836 306 D CB -0.482 40.132 40.800 -0.311 0.000 0.951 306 D HN 0.361 nan 8.370 nan 0.000 0.449 307 L N 1.155 122.601 121.223 0.372 0.000 2.046 307 L HA -0.109 4.188 4.340 -0.072 0.000 0.208 307 L C 1.980 178.967 176.870 0.195 0.000 1.077 307 L CA 1.785 56.849 54.840 0.374 0.000 0.747 307 L CB -0.362 41.845 42.059 0.247 0.000 0.896 307 L HN -0.144 nan 8.230 nan 0.000 0.432 308 K N -0.813 119.667 120.400 0.134 0.000 2.209 308 K HA -0.112 4.165 4.320 -0.072 0.000 0.204 308 K C 1.835 178.476 176.600 0.069 0.000 1.048 308 K CA 1.096 57.435 56.287 0.087 0.000 0.940 308 K CB -0.111 32.429 32.500 0.065 0.000 0.729 308 K HN 0.526 nan 8.250 nan 0.000 0.451 309 A N -0.035 122.822 122.820 0.062 0.000 2.072 309 A HA 0.001 4.277 4.320 -0.072 0.000 0.216 309 A C 1.887 179.498 177.584 0.046 0.000 1.156 309 A CA 0.595 52.652 52.037 0.033 0.000 0.701 309 A CB 0.222 19.219 19.000 -0.005 0.000 0.816 309 A HN 0.141 nan 8.150 nan 0.000 0.458 310 V N -0.649 119.320 119.914 0.091 0.000 3.307 310 V HA 0.065 4.142 4.120 -0.072 0.000 0.253 310 V C 1.034 177.197 176.094 0.115 0.000 1.149 310 V CA 0.817 63.187 62.300 0.116 0.000 1.112 310 V CB -0.001 31.953 31.823 0.218 0.000 0.777 310 V HN 0.570 nan 8.190 nan 0.000 0.464 311 Q N 0.000 119.867 119.800 0.111 0.000 2.315 311 Q HA 0.000 4.297 4.340 -0.072 0.000 0.214 311 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 311 Q CB 0.000 28.798 28.738 0.099 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481