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 2iwi_1_B DATA FIRST_RESID 22 DATA SEQUENCE GKDREAFEAE YRLGPLLGKG GFGTVFAGHR LTDRLQVAIK VIPRXXXXXX DATA SEQUENCE XXXXXXXTCP LEVALLWKVG AGGGHPGVIR LLDWFEXXXX FMLVLERPLP DATA SEQUENCE AQDLFDYITE KGPLGEGPSR CFFGQVVAAI QHCHSRGVVH RDIKDENILI DATA SEQUENCE DLRRGCAKLI DFGSGALLHD EPYTDFDGTR VYSPPEWISR HQYHALPATV DATA SEQUENCE WSLGILLYDM VCGDIPFERD QEILEAELHF PAHVSPDCCA LIRRCLAPKP DATA SEQUENCE SSRPSLEEIL LDPWMQ 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 22 G C 0.000 174.470 174.900 -0.716 0.000 0.946 22 G CA 0.000 44.188 45.100 -1.520 0.000 0.502 23 K N -0.145 119.948 120.400 -0.512 0.000 2.362 23 K HA 0.819 5.142 4.320 0.005 0.000 0.245 23 K C 0.375 177.024 176.600 0.082 0.000 1.040 23 K CA 0.516 56.722 56.287 -0.136 0.000 0.961 23 K CB -0.550 31.927 32.500 -0.040 0.000 1.252 23 K HN 0.767 nan 8.250 nan 0.000 0.503 24 D N -0.901 119.556 120.400 0.094 0.000 2.433 24 D HA 0.464 5.107 4.640 0.005 0.000 0.255 24 D C 1.526 177.889 176.300 0.104 0.000 1.226 24 D CA 0.596 54.646 54.000 0.083 0.000 1.015 24 D CB 0.075 40.890 40.800 0.026 0.000 1.091 24 D HN 0.856 nan 8.370 nan 0.000 0.527 25 R N -0.940 119.573 120.500 0.021 0.000 2.189 25 R HA 0.226 4.569 4.340 0.005 0.000 0.223 25 R C 2.493 178.756 176.300 -0.063 0.000 1.092 25 R CA 2.327 58.396 56.100 -0.050 0.000 0.989 25 R CB -1.775 28.489 30.300 -0.059 0.000 0.876 25 R HN 0.914 nan 8.270 nan 0.000 0.457 26 E N 0.405 120.589 120.200 -0.026 0.000 2.038 26 E HA 0.060 4.413 4.350 0.005 0.000 0.195 26 E C 2.574 179.163 176.600 -0.019 0.000 1.000 26 E CA 1.748 58.133 56.400 -0.025 0.000 0.803 26 E CB -0.958 28.736 29.700 -0.011 0.000 0.750 26 E HN 0.875 nan 8.360 nan 0.000 0.448 27 A N -0.157 122.682 122.820 0.031 0.000 1.902 27 A HA 0.210 4.533 4.320 0.005 0.000 0.217 27 A C 2.555 180.150 177.584 0.020 0.000 1.181 27 A CA 2.894 54.987 52.037 0.094 0.000 0.623 27 A CB -1.112 18.020 19.000 0.220 0.000 0.818 27 A HN 1.165 nan 8.150 nan 0.000 0.443 28 F N -0.663 119.156 119.950 -0.218 0.000 2.102 28 F HA 0.107 4.638 4.527 0.005 0.000 0.298 28 F C 2.848 178.461 175.800 -0.311 0.000 1.105 28 F CA 2.614 60.194 58.000 -0.700 0.000 1.239 28 F CB -1.524 36.946 39.000 -0.883 0.000 0.991 28 F HN 0.573 nan 8.300 nan 0.000 0.474 29 E N 0.339 120.419 120.200 -0.199 0.000 2.130 29 E HA -0.032 4.321 4.350 0.005 0.000 0.196 29 E C 2.158 178.690 176.600 -0.112 0.000 0.998 29 E CA 1.616 57.934 56.400 -0.137 0.000 0.806 29 E CB -1.354 28.285 29.700 -0.100 0.000 0.738 29 E HN 1.297 nan 8.360 nan 0.000 0.459 30 A N -0.503 122.260 122.820 -0.094 0.000 2.238 30 A HA 0.205 4.528 4.320 0.005 0.000 0.208 30 A C 1.800 179.318 177.584 -0.110 0.000 1.177 30 A CA 1.193 53.183 52.037 -0.078 0.000 0.804 30 A CB 0.024 18.996 19.000 -0.046 0.000 0.823 30 A HN 0.516 nan 8.150 nan 0.000 0.482 31 E N -2.522 117.583 120.200 -0.157 0.000 2.414 31 E HA 0.217 4.570 4.350 0.005 0.000 0.208 31 E C -0.761 175.478 176.600 -0.601 0.000 0.820 31 E CA 0.126 56.328 56.400 -0.331 0.000 1.143 31 E CB 0.472 30.019 29.700 -0.255 0.000 1.150 31 E HN 0.629 nan 8.360 nan 0.000 0.540 32 Y N -0.740 119.457 120.300 -0.172 0.000 2.634 32 Y HA 0.755 5.307 4.550 0.004 0.000 0.340 32 Y C 0.142 175.873 175.900 -0.281 0.000 1.058 32 Y CA -1.082 56.891 58.100 -0.212 0.000 1.081 32 Y CB 1.476 39.821 38.460 -0.192 0.000 1.295 32 Y HN -0.202 nan 8.280 nan 0.000 0.487 33 R N 0.243 120.603 120.500 -0.233 0.000 2.538 33 R HA 0.802 5.145 4.340 0.005 0.000 0.292 33 R C -1.212 174.958 176.300 -0.217 0.000 1.008 33 R CA -0.297 55.640 56.100 -0.272 0.000 0.896 33 R CB -0.064 30.023 30.300 -0.354 0.000 1.187 33 R HN 1.165 nan 8.270 nan 0.000 0.440 34 L N 1.028 122.157 121.223 -0.156 0.000 2.439 34 L HA 0.893 5.236 4.340 0.005 0.000 0.269 34 L C 1.071 177.915 176.870 -0.043 0.000 1.179 34 L CA 0.372 55.129 54.840 -0.137 0.000 0.828 34 L CB 0.754 42.620 42.059 -0.321 0.000 1.106 34 L HN 1.337 nan 8.230 nan 0.000 0.467 35 G N 0.828 109.665 108.800 0.061 0.000 3.264 35 G HA2 0.771 4.734 3.960 0.005 0.000 0.168 35 G HA3 0.771 4.734 3.960 0.005 0.000 0.168 35 G C -2.559 172.458 174.900 0.194 0.000 1.145 35 G CA -0.203 44.975 45.100 0.130 0.000 0.855 35 G HN 0.819 nan 8.290 nan 0.000 0.629 36 P HA 0.268 nan 4.420 nan 0.000 0.274 36 P C -0.055 177.388 177.300 0.240 0.000 1.231 36 P CA -0.421 62.795 63.100 0.194 0.000 0.790 36 P CB 1.315 33.087 31.700 0.120 0.000 0.951 37 L N 1.951 123.282 121.223 0.179 0.000 2.473 37 L HA 0.053 4.396 4.340 0.005 0.000 0.268 37 L C 1.375 178.222 176.870 -0.038 0.000 1.215 37 L CA 0.044 54.849 54.840 -0.058 0.000 0.823 37 L CB 0.302 42.278 42.059 -0.137 0.000 1.099 37 L HN 0.397 nan 8.230 nan 0.000 0.483 38 L N 1.477 122.642 121.223 -0.096 0.000 2.588 38 L HA 0.414 4.757 4.340 0.005 0.000 0.194 38 L C 0.616 177.477 176.870 -0.015 0.000 1.070 38 L CA 0.279 55.105 54.840 -0.023 0.000 0.852 38 L CB 0.251 42.310 42.059 0.001 0.000 1.199 38 L HN 0.678 nan 8.230 nan 0.000 0.486 39 G N -0.044 108.748 108.800 -0.012 0.000 2.720 39 G HA2 0.589 4.552 3.960 0.005 0.000 0.295 39 G HA3 0.589 4.552 3.960 0.005 0.000 0.295 39 G C -1.622 173.337 174.900 0.098 0.000 1.437 39 G CA 0.087 45.239 45.100 0.087 0.000 0.886 39 G HN 0.017 nan 8.290 nan 0.000 0.509 40 K N -0.971 119.435 120.400 0.012 0.000 2.350 40 K HA 1.054 5.377 4.320 0.005 0.000 0.241 40 K C 0.401 176.690 176.600 -0.518 0.000 0.994 40 K CA -0.035 56.092 56.287 -0.267 0.000 0.839 40 K CB 1.924 34.298 32.500 -0.210 0.000 1.244 40 K HN 2.617 nan 8.250 nan 0.000 0.443 41 G N -1.564 106.736 108.800 -0.833 0.000 2.345 41 G HA2 0.420 4.383 3.960 0.005 0.000 0.285 41 G HA3 0.420 4.383 3.960 0.005 0.000 0.285 41 G C 0.941 175.422 174.900 -0.698 0.000 1.297 41 G CA 0.622 45.282 45.100 -0.732 0.000 0.875 41 G HN 1.360 nan 8.290 nan 0.000 0.506 42 G N -0.225 108.336 108.800 -0.398 0.000 2.443 42 G HA2 0.156 4.119 3.960 0.005 0.000 0.219 42 G HA3 0.156 4.119 3.960 0.005 0.000 0.219 42 G C 1.551 176.338 174.900 -0.188 0.000 1.131 42 G CA 1.787 46.753 45.100 -0.223 0.000 0.775 42 G HN 1.189 nan 8.290 nan 0.000 0.547 43 F N 0.855 120.757 119.950 -0.081 0.000 2.773 43 F HA 0.392 4.923 4.527 0.007 0.000 0.299 43 F C 1.274 177.045 175.800 -0.048 0.000 1.204 43 F CA -0.435 57.518 58.000 -0.078 0.000 1.454 43 F CB -0.696 38.249 39.000 -0.091 0.000 1.117 43 F HN 0.404 nan 8.300 nan 0.000 0.590 44 G N 0.233 108.842 108.800 -0.318 0.000 2.466 44 G HA2 -0.019 3.944 3.960 0.005 0.000 0.218 44 G HA3 -0.019 3.944 3.960 0.005 0.000 0.218 44 G C -0.653 174.043 174.900 -0.339 0.000 1.237 44 G CA -0.391 44.596 45.100 -0.188 0.000 0.954 44 G HN 0.508 nan 8.290 nan 0.000 0.580 45 T N 0.146 114.646 114.554 -0.089 0.000 3.011 45 T HA 0.552 4.906 4.350 0.005 0.000 0.303 45 T C -0.442 174.244 174.700 -0.023 0.000 0.997 45 T CA -0.161 61.861 62.100 -0.130 0.000 1.007 45 T CB 1.963 70.728 68.868 -0.173 0.000 1.017 45 T HN 1.142 nan 8.240 nan 0.000 0.443 46 V N 4.463 124.367 119.914 -0.016 0.000 2.333 46 V HA 0.513 4.636 4.120 0.005 0.000 0.274 46 V C -0.639 175.376 176.094 -0.133 0.000 1.028 46 V CA -0.686 61.636 62.300 0.036 0.000 0.851 46 V CB -0.039 31.848 31.823 0.106 0.000 1.000 46 V HN 0.753 nan 8.190 nan 0.000 0.456 47 F N 2.606 122.597 119.950 0.068 0.000 2.425 47 F HA 0.738 5.268 4.527 0.005 0.000 0.331 47 F C 0.825 176.655 175.800 0.050 0.000 1.085 47 F CA -0.488 57.543 58.000 0.052 0.000 1.028 47 F CB 1.338 40.358 39.000 0.034 0.000 1.177 47 F HN 0.545 nan 8.300 nan 0.000 0.487 48 A N 1.321 124.286 122.820 0.242 0.000 2.366 48 A HA 0.764 5.088 4.320 0.005 0.000 0.249 48 A C 0.335 178.030 177.584 0.185 0.000 1.084 48 A CA 0.505 52.648 52.037 0.176 0.000 0.794 48 A CB 0.037 19.124 19.000 0.145 0.000 1.034 48 A HN 1.060 nan 8.150 nan 0.000 0.491 49 G N -0.199 108.701 108.800 0.167 0.000 2.430 49 G HA2 0.593 4.556 3.960 0.005 0.000 0.300 49 G HA3 0.593 4.556 3.960 0.005 0.000 0.300 49 G C -1.250 173.784 174.900 0.224 0.000 1.330 49 G CA -0.166 45.025 45.100 0.152 0.000 0.813 49 G HN 1.601 nan 8.290 nan 0.000 0.487 50 H N -1.057 118.092 119.070 0.132 0.000 3.016 50 H HA 0.651 5.210 4.556 0.006 0.000 0.362 50 H C -1.118 174.328 175.328 0.197 0.000 1.233 50 H CA -0.995 55.139 56.048 0.142 0.000 1.124 50 H CB 1.900 31.711 29.762 0.081 0.000 1.850 50 H HN 0.645 nan 8.280 nan 0.000 0.549 51 R N 1.806 122.454 120.500 0.248 0.000 2.234 51 R HA 0.222 4.565 4.340 0.005 0.000 0.324 51 R C 0.928 177.235 176.300 0.011 0.000 1.054 51 R CA -0.401 55.719 56.100 0.033 0.000 0.912 51 R CB 0.593 30.940 30.300 0.079 0.000 1.030 51 R HN 0.668 nan 8.270 nan 0.000 0.455 52 L N 2.733 123.889 121.223 -0.112 0.000 2.012 52 L HA -0.253 4.091 4.340 0.005 0.000 0.210 52 L C 2.199 179.068 176.870 -0.002 0.000 1.073 52 L CA 2.082 56.914 54.840 -0.012 0.000 0.748 52 L CB -0.615 41.394 42.059 -0.084 0.000 0.891 52 L HN 0.788 nan 8.230 nan 0.000 0.431 53 T N -1.831 112.690 114.554 -0.054 0.000 2.701 53 T HA -0.165 4.188 4.350 0.005 0.000 0.263 53 T C 1.317 176.015 174.700 -0.004 0.000 1.040 53 T CA 1.402 63.483 62.100 -0.032 0.000 1.147 53 T CB -0.455 68.385 68.868 -0.048 0.000 0.865 53 T HN 0.472 nan 8.240 nan 0.000 0.426 54 D N 0.283 120.686 120.400 0.006 0.000 2.349 54 D HA 0.047 4.690 4.640 0.005 0.000 0.214 54 D C 0.784 177.107 176.300 0.037 0.000 1.063 54 D CA -0.202 53.811 54.000 0.022 0.000 0.847 54 D CB -0.295 40.521 40.800 0.027 0.000 0.933 54 D HN 0.138 nan 8.370 nan 0.000 0.513 55 R N -0.430 120.105 120.500 0.059 0.000 3.641 55 R HA -0.185 4.158 4.340 0.005 0.000 0.286 55 R C -0.381 175.970 176.300 0.085 0.000 1.153 55 R CA 0.126 56.269 56.100 0.072 0.000 0.775 55 R CB -2.297 28.009 30.300 0.010 0.000 1.215 55 R HN 0.345 nan 8.270 nan 0.000 0.474 56 L N 1.266 122.554 121.223 0.110 0.000 2.380 56 L HA 0.237 4.580 4.340 0.005 0.000 0.273 56 L C 0.868 177.833 176.870 0.158 0.000 1.138 56 L CA 0.792 55.700 54.840 0.114 0.000 0.832 56 L CB 0.848 42.975 42.059 0.113 0.000 1.124 56 L HN 0.279 nan 8.230 nan 0.000 0.454 57 Q N 4.999 124.874 119.800 0.127 0.000 2.293 57 Q HA 0.560 4.903 4.340 0.005 0.000 0.263 57 Q C -0.531 175.549 176.000 0.133 0.000 1.002 57 Q CA 0.136 56.021 55.803 0.137 0.000 0.910 57 Q CB 0.495 29.289 28.738 0.095 0.000 1.185 57 Q HN 0.910 nan 8.270 nan 0.000 0.401 58 V N -1.981 118.023 119.914 0.150 0.000 3.155 58 V HA 1.032 5.155 4.120 0.005 0.000 0.313 58 V C -0.203 175.949 176.094 0.097 0.000 1.162 58 V CA -0.859 61.510 62.300 0.116 0.000 1.048 58 V CB 1.826 33.720 31.823 0.119 0.000 1.092 58 V HN 1.394 nan 8.190 nan 0.000 0.447 59 A N 1.717 124.581 122.820 0.073 0.000 2.331 59 A HA 0.884 5.207 4.320 0.005 0.000 0.320 59 A C -1.043 176.584 177.584 0.072 0.000 1.138 59 A CA -0.486 51.600 52.037 0.082 0.000 0.790 59 A CB 0.934 19.977 19.000 0.071 0.000 1.206 59 A HN 0.817 nan 8.150 nan 0.000 0.470 60 I N 1.860 122.496 120.570 0.110 0.000 2.371 60 I HA 0.249 4.422 4.170 0.005 0.000 0.282 60 I C 0.411 176.642 176.117 0.190 0.000 1.031 60 I CA -0.182 61.184 61.300 0.110 0.000 1.180 60 I CB 1.518 39.563 38.000 0.074 0.000 1.336 60 I HN 0.408 nan 8.210 nan 0.000 0.467 61 K N 5.999 126.494 120.400 0.159 0.000 2.276 61 K HA 0.546 4.870 4.320 0.005 0.000 0.285 61 K C -0.760 175.956 176.600 0.193 0.000 1.062 61 K CA -0.428 55.965 56.287 0.176 0.000 0.918 61 K CB 0.894 33.482 32.500 0.148 0.000 1.055 61 K HN 0.363 nan 8.250 nan 0.000 0.477 62 V N 6.830 126.870 119.914 0.210 0.000 2.370 62 V HA 0.499 4.623 4.120 0.005 0.000 0.279 62 V C 0.074 176.262 176.094 0.157 0.000 1.029 62 V CA -0.670 61.751 62.300 0.202 0.000 0.870 62 V CB 1.044 33.013 31.823 0.243 0.000 0.984 62 V HN 0.765 nan 8.190 nan 0.000 0.451 63 I N 6.605 127.284 120.570 0.181 0.000 2.406 63 I HA 0.439 4.612 4.170 0.005 0.000 0.290 63 I C -2.350 173.885 176.117 0.197 0.000 0.999 63 I CA -2.119 59.276 61.300 0.157 0.000 1.124 63 I CB 2.015 40.101 38.000 0.143 0.000 1.289 63 I HN 0.402 nan 8.210 nan 0.000 0.441 64 P HA 0.157 nan 4.420 nan 0.000 0.269 64 P C 0.196 177.611 177.300 0.192 0.000 1.217 64 P CA -0.140 63.030 63.100 0.117 0.000 0.783 64 P CB 0.418 32.152 31.700 0.057 0.000 0.898 80 C N 0.652 119.889 119.300 -0.105 0.000 2.500 80 C HA 0.920 5.383 4.460 0.005 0.000 0.367 80 C C -1.786 172.912 174.990 -0.487 0.000 1.283 80 C CA -1.587 57.179 59.018 -0.419 0.000 2.456 80 C CB -0.114 27.146 27.740 -0.801 0.000 2.457 80 C HN 0.545 nan 8.230 nan 0.000 0.632 81 P HA 0.072 nan 4.420 nan 0.000 0.269 81 P C 1.164 178.210 177.300 -0.422 0.000 1.209 81 P CA -0.172 62.569 63.100 -0.598 0.000 0.776 81 P CB 0.283 31.536 31.700 -0.744 0.000 0.876 82 L N 2.366 123.418 121.223 -0.286 0.000 2.013 82 L HA -0.228 4.115 4.340 0.005 0.000 0.212 82 L C 2.292 179.033 176.870 -0.215 0.000 1.073 82 L CA 2.629 57.344 54.840 -0.207 0.000 0.753 82 L CB -1.806 40.167 42.059 -0.143 0.000 0.890 82 L HN 0.729 nan 8.230 nan 0.000 0.432 83 E N -0.961 119.109 120.200 -0.215 0.000 2.114 83 E HA -0.232 4.121 4.350 0.005 0.000 0.199 83 E C 2.167 178.620 176.600 -0.244 0.000 1.008 83 E CA 2.048 58.343 56.400 -0.175 0.000 0.810 83 E CB -0.218 29.399 29.700 -0.138 0.000 0.739 83 E HN 0.584 nan 8.360 nan 0.000 0.456 84 V N 0.853 120.547 119.914 -0.368 0.000 2.270 84 V HA -0.267 3.856 4.120 0.005 0.000 0.245 84 V C 2.419 178.310 176.094 -0.339 0.000 1.043 84 V CA 1.758 63.788 62.300 -0.450 0.000 1.014 84 V CB -0.815 30.471 31.823 -0.894 0.000 0.645 84 V HN 0.490 nan 8.190 nan 0.000 0.447 85 A N -0.158 122.474 122.820 -0.314 0.000 1.903 85 A HA -0.243 4.081 4.320 0.005 0.000 0.219 85 A C 2.213 179.694 177.584 -0.171 0.000 1.191 85 A CA 2.262 54.175 52.037 -0.206 0.000 0.638 85 A CB -0.643 18.254 19.000 -0.171 0.000 0.823 85 A HN 0.515 nan 8.150 nan 0.000 0.451 86 L N -1.097 120.016 121.223 -0.184 0.000 2.027 86 L HA -0.156 4.187 4.340 0.005 0.000 0.206 86 L C 2.619 179.319 176.870 -0.282 0.000 1.074 86 L CA 1.168 55.899 54.840 -0.182 0.000 0.745 86 L CB -0.585 41.395 42.059 -0.131 0.000 0.898 86 L HN 0.361 nan 8.230 nan 0.000 0.433 87 L N -0.969 120.041 121.223 -0.355 0.000 2.131 87 L HA -0.244 4.099 4.340 0.005 0.000 0.210 87 L C 3.146 179.886 176.870 -0.217 0.000 1.092 87 L CA 2.053 56.654 54.840 -0.399 0.000 0.759 87 L CB -0.815 41.044 42.059 -0.335 0.000 0.903 87 L HN 0.610 nan 8.230 nan 0.000 0.435 88 W N 0.532 121.740 121.300 -0.154 0.000 2.381 88 W HA -0.176 4.488 4.660 0.005 0.000 0.301 88 W C 2.571 179.052 176.519 -0.063 0.000 1.205 88 W CA 1.282 58.581 57.345 -0.077 0.000 1.285 88 W CB -0.645 28.785 29.460 -0.049 0.000 1.133 88 W HN 0.066 nan 8.180 nan 0.000 0.521 89 K N -0.194 120.155 120.400 -0.085 0.000 2.026 89 K HA -0.089 4.234 4.320 0.005 0.000 0.208 89 K C 1.940 178.507 176.600 -0.054 0.000 1.048 89 K CA 1.845 58.092 56.287 -0.066 0.000 0.929 89 K CB -0.644 31.810 32.500 -0.077 0.000 0.713 89 K HN 0.323 nan 8.250 nan 0.000 0.439 90 V N 0.568 120.435 119.914 -0.077 0.000 2.427 90 V HA -0.146 3.977 4.120 0.005 0.000 0.248 90 V C 2.181 178.366 176.094 0.151 0.000 1.051 90 V CA 2.119 64.435 62.300 0.026 0.000 1.048 90 V CB -0.654 31.117 31.823 -0.087 0.000 0.666 90 V HN 0.496 nan 8.190 nan 0.000 0.456 91 G N -0.388 108.421 108.800 0.015 0.000 2.920 91 G HA2 0.260 4.223 3.960 0.005 0.000 0.208 91 G HA3 0.260 4.223 3.960 0.005 0.000 0.208 91 G C 0.693 175.616 174.900 0.038 0.000 1.159 91 G CA 0.475 45.587 45.100 0.020 0.000 0.784 91 G HN 0.600 nan 8.290 nan 0.000 0.535 92 A N -0.369 122.477 122.820 0.045 0.000 2.540 92 A HA 0.508 4.831 4.320 0.005 0.000 0.239 92 A C 1.784 179.405 177.584 0.060 0.000 1.061 92 A CA 0.970 53.032 52.037 0.041 0.000 0.758 92 A CB -0.250 18.766 19.000 0.027 0.000 0.991 92 A HN 1.576 nan 8.150 nan 0.000 0.502 93 G N 1.859 110.685 108.800 0.043 0.000 5.059 93 G HA2 0.154 4.118 3.960 0.005 0.000 0.336 93 G HA3 0.154 4.118 3.960 0.005 0.000 0.336 93 G C 1.104 176.023 174.900 0.033 0.000 1.364 93 G CA 0.900 46.025 45.100 0.041 0.000 1.020 93 G HN 2.772 nan 8.290 nan 0.000 0.807 94 G N -0.999 107.824 108.800 0.037 0.000 2.702 94 G HA2 0.701 4.664 3.960 0.005 0.000 0.296 94 G HA3 0.701 4.664 3.960 0.005 0.000 0.296 94 G C 0.174 175.039 174.900 -0.059 0.000 1.463 94 G CA 0.658 45.757 45.100 -0.001 0.000 0.890 94 G HN 1.592 nan 8.290 nan 0.000 0.534 95 G N -1.239 107.499 108.800 -0.105 0.000 2.647 95 G HA2 0.447 4.410 3.960 0.005 0.000 0.271 95 G HA3 0.447 4.410 3.960 0.005 0.000 0.271 95 G C 0.972 175.630 174.900 -0.403 0.000 1.300 95 G CA 0.760 45.711 45.100 -0.249 0.000 0.997 95 G HN 1.772 nan 8.290 nan 0.000 0.533 96 H N -0.739 118.038 119.070 -0.487 0.000 2.556 96 H HA 0.217 4.777 4.556 0.005 0.000 0.268 96 H C -0.404 174.827 175.328 -0.162 0.000 0.996 96 H CA 0.796 56.594 56.048 -0.416 0.000 1.157 96 H CB -0.996 28.619 29.762 -0.246 0.000 1.355 96 H HN 0.471 nan 8.280 nan 0.000 0.597 97 P HA 0.173 nan 4.420 nan 0.000 0.243 97 P C 0.679 177.948 177.300 -0.051 0.000 1.668 97 P CA 0.622 63.666 63.100 -0.094 0.000 0.898 97 P CB -0.423 31.242 31.700 -0.058 0.000 1.637 98 G N -0.308 108.465 108.800 -0.046 0.000 3.678 98 G HA2 0.340 4.304 3.960 0.005 0.000 0.287 98 G HA3 0.340 4.304 3.960 0.005 0.000 0.287 98 G C -0.353 174.552 174.900 0.008 0.000 1.280 98 G CA -0.082 45.007 45.100 -0.019 0.000 1.118 98 G HN 0.217 nan 8.290 nan 0.000 0.563 99 V N 1.653 121.577 119.914 0.016 0.000 2.623 99 V HA 0.284 4.407 4.120 0.005 0.000 0.304 99 V C -0.244 175.889 176.094 0.065 0.000 1.054 99 V CA -1.113 61.244 62.300 0.095 0.000 0.882 99 V CB 2.037 33.938 31.823 0.130 0.000 1.002 99 V HN 0.128 nan 8.190 nan 0.000 0.424 100 I N 4.200 124.834 120.570 0.106 0.000 2.692 100 I HA 0.266 4.439 4.170 0.005 0.000 0.284 100 I C 0.865 177.003 176.117 0.035 0.000 1.159 100 I CA 0.611 61.952 61.300 0.068 0.000 1.423 100 I CB 0.979 39.031 38.000 0.086 0.000 1.380 100 I HN 0.891 nan 8.210 nan 0.000 0.580 101 R N 5.914 126.425 120.500 0.017 0.000 2.407 101 R HA 0.510 4.853 4.340 0.005 0.000 0.303 101 R C -0.803 175.503 176.300 0.010 0.000 0.981 101 R CA -0.793 55.306 56.100 -0.001 0.000 0.905 101 R CB 0.860 31.165 30.300 0.009 0.000 1.099 101 R HN 0.529 nan 8.270 nan 0.000 0.459 102 L N 3.272 124.490 121.223 -0.008 0.000 2.313 102 L HA 0.301 4.644 4.340 0.005 0.000 0.282 102 L C 0.786 177.688 176.870 0.054 0.000 1.092 102 L CA -0.213 54.640 54.840 0.021 0.000 0.831 102 L CB 0.775 42.832 42.059 -0.002 0.000 1.159 102 L HN 0.828 nan 8.230 nan 0.000 0.442 103 L N 2.975 124.240 121.223 0.071 0.000 2.249 103 L HA 0.275 4.618 4.340 0.005 0.000 0.207 103 L C 0.104 177.039 176.870 0.109 0.000 1.090 103 L CA 0.390 55.287 54.840 0.095 0.000 0.802 103 L CB -0.040 42.090 42.059 0.119 0.000 0.947 103 L HN 0.674 nan 8.230 nan 0.000 0.453 104 D N -1.897 118.565 120.400 0.103 0.000 2.742 104 D HA 0.227 4.870 4.640 0.005 0.000 0.262 104 D C -2.082 174.284 176.300 0.111 0.000 1.240 104 D CA -0.437 53.587 54.000 0.041 0.000 0.752 104 D CB 1.381 42.206 40.800 0.042 0.000 1.290 104 D HN -0.019 nan 8.370 nan 0.000 0.420 105 W N 1.366 122.494 121.300 -0.288 0.000 3.107 105 W HA 0.747 5.409 4.660 0.004 0.000 0.331 105 W C -1.954 174.312 176.519 -0.423 0.000 1.204 105 W CA -1.039 56.207 57.345 -0.165 0.000 1.184 105 W CB 0.188 29.622 29.460 -0.044 0.000 1.421 105 W HN 0.268 nan 8.180 nan 0.000 0.544 106 F N 0.703 120.799 119.950 0.243 0.000 2.588 106 F HA 0.616 5.146 4.527 0.005 0.000 0.314 106 F C 0.634 176.558 175.800 0.207 0.000 1.069 106 F CA -0.505 57.535 58.000 0.067 0.000 0.931 106 F CB 1.439 40.452 39.000 0.022 0.000 1.260 106 F HN 0.590 nan 8.300 nan 0.000 0.465 113 M N 4.661 124.507 119.600 0.411 0.000 2.106 113 M HA 0.499 4.982 4.480 0.005 0.000 0.288 113 M C -1.670 174.849 176.300 0.365 0.000 0.941 113 M CA -0.632 54.853 55.300 0.309 0.000 0.934 113 M CB 1.734 34.453 32.600 0.199 0.000 1.551 113 M HN 0.309 nan 8.290 nan 0.000 0.437 114 L N 4.347 125.727 121.223 0.262 0.000 2.265 114 L HA 0.444 4.787 4.340 0.005 0.000 0.289 114 L C -0.335 176.613 176.870 0.131 0.000 1.033 114 L CA -0.345 54.626 54.840 0.219 0.000 0.814 114 L CB 1.237 43.380 42.059 0.140 0.000 1.203 114 L HN 0.378 nan 8.230 nan 0.000 0.423 115 V N 5.712 125.679 119.914 0.088 0.000 2.408 115 V HA 0.361 4.484 4.120 0.005 0.000 0.267 115 V C 0.334 176.434 176.094 0.011 0.000 1.047 115 V CA -0.282 61.987 62.300 -0.052 0.000 0.937 115 V CB 0.820 32.435 31.823 -0.346 0.000 0.999 115 V HN 0.504 nan 8.190 nan 0.000 0.472 116 L N 4.042 125.282 121.223 0.029 0.000 2.303 116 L HA 0.563 4.906 4.340 0.005 0.000 0.266 116 L C 0.508 177.409 176.870 0.051 0.000 1.011 116 L CA -0.696 54.171 54.840 0.045 0.000 0.818 116 L CB 1.682 43.773 42.059 0.053 0.000 1.326 116 L HN 0.759 nan 8.230 nan 0.000 0.435 117 E N 1.139 121.371 120.200 0.053 0.000 2.383 117 E HA 0.295 4.648 4.350 0.005 0.000 0.264 117 E C -0.582 176.049 176.600 0.052 0.000 1.050 117 E CA -0.668 55.767 56.400 0.058 0.000 0.896 117 E CB 1.096 30.826 29.700 0.050 0.000 0.982 117 E HN 0.451 nan 8.360 nan 0.000 0.424 118 R N 3.291 123.825 120.500 0.057 0.000 2.467 118 R HA 0.326 4.669 4.340 0.005 0.000 0.299 118 R C -2.671 173.656 176.300 0.045 0.000 1.120 118 R CA -1.840 54.291 56.100 0.052 0.000 0.940 118 R CB 1.079 31.419 30.300 0.067 0.000 1.161 118 R HN 0.431 nan 8.270 nan 0.000 0.506 119 P HA 0.229 nan 4.420 nan 0.000 0.271 119 P C -0.980 176.337 177.300 0.029 0.000 1.216 119 P CA -0.263 62.852 63.100 0.027 0.000 0.776 119 P CB 1.173 32.881 31.700 0.013 0.000 0.881 120 L N 3.748 124.990 121.223 0.031 0.000 2.381 120 L HA 0.642 4.986 4.340 0.005 0.000 0.274 120 L C -1.964 174.923 176.870 0.028 0.000 0.988 120 L CA -1.809 53.051 54.840 0.032 0.000 0.824 120 L CB 0.945 43.026 42.059 0.037 0.000 1.263 120 L HN 0.394 nan 8.230 nan 0.000 0.410 121 P HA 0.779 nan 4.420 nan 0.000 0.279 121 P C -0.468 176.848 177.300 0.026 0.000 1.239 121 P CA 0.010 63.128 63.100 0.030 0.000 0.789 121 P CB 1.834 33.554 31.700 0.034 0.000 0.933 122 A N 1.699 124.534 122.820 0.025 0.000 2.479 122 A HA 0.741 5.065 4.320 0.005 0.000 0.296 122 A C -0.929 176.668 177.584 0.023 0.000 1.121 122 A CA -0.522 51.524 52.037 0.014 0.000 0.743 122 A CB 1.904 20.908 19.000 0.007 0.000 1.323 122 A HN 0.670 nan 8.150 nan 0.000 0.415 123 Q N 0.696 120.505 119.800 0.015 0.000 2.541 123 Q HA 0.327 4.670 4.340 0.005 0.000 0.259 123 Q C -2.028 173.985 176.000 0.022 0.000 0.974 123 Q CA -0.656 55.170 55.803 0.038 0.000 0.955 123 Q CB 1.417 30.204 28.738 0.083 0.000 1.517 123 Q HN 0.847 nan 8.270 nan 0.000 0.412 124 D N 3.480 123.903 120.400 0.038 0.000 2.313 124 D HA 0.064 4.707 4.640 0.005 0.000 0.247 124 D C 0.920 177.274 176.300 0.090 0.000 1.094 124 D CA -0.579 53.438 54.000 0.028 0.000 0.925 124 D CB 1.363 42.175 40.800 0.020 0.000 1.188 124 D HN 0.530 nan 8.370 nan 0.000 0.430 125 L N 1.462 122.716 121.223 0.052 0.000 2.079 125 L HA -0.139 4.205 4.340 0.005 0.000 0.210 125 L C 1.912 178.892 176.870 0.182 0.000 1.081 125 L CA 1.349 56.243 54.840 0.090 0.000 0.752 125 L CB -1.295 40.783 42.059 0.031 0.000 0.896 125 L HN 0.591 nan 8.230 nan 0.000 0.433 126 F N 0.725 120.704 119.950 0.049 0.000 2.065 126 F HA -0.294 4.236 4.527 0.005 0.000 0.298 126 F C 2.208 178.048 175.800 0.067 0.000 1.112 126 F CA 2.284 60.319 58.000 0.059 0.000 1.212 126 F CB -0.293 38.725 39.000 0.030 0.000 0.975 126 F HN 0.225 nan 8.300 nan 0.000 0.476 127 D N -1.352 119.177 120.400 0.216 0.000 2.224 127 D HA -0.180 4.463 4.640 0.005 0.000 0.205 127 D C 1.901 178.214 176.300 0.021 0.000 0.965 127 D CA 1.084 55.140 54.000 0.095 0.000 0.852 127 D CB -0.697 40.187 40.800 0.141 0.000 0.947 127 D HN 0.436 nan 8.370 nan 0.000 0.494 128 Y N 1.672 121.963 120.300 -0.014 0.000 2.070 128 Y HA -0.188 4.364 4.550 0.003 0.000 0.279 128 Y C 2.287 178.161 175.900 -0.043 0.000 1.134 128 Y CA 1.461 59.551 58.100 -0.016 0.000 1.113 128 Y CB -0.353 38.110 38.460 0.004 0.000 0.981 128 Y HN -0.163 nan 8.280 nan 0.000 0.487 129 I N -0.297 120.369 120.570 0.160 0.000 2.185 129 I HA -0.419 3.754 4.170 0.005 0.000 0.246 129 I C 2.100 178.124 176.117 -0.155 0.000 1.088 129 I CA 2.090 63.402 61.300 0.020 0.000 1.347 129 I CB -0.847 37.146 38.000 -0.012 0.000 1.041 129 I HN 0.340 nan 8.210 nan 0.000 0.415 130 T N -0.535 113.876 114.554 -0.238 0.000 2.833 130 T HA -0.200 4.153 4.350 0.005 0.000 0.269 130 T C 1.769 176.362 174.700 -0.179 0.000 1.054 130 T CA 1.482 63.437 62.100 -0.242 0.000 1.135 130 T CB -0.114 68.592 68.868 -0.269 0.000 0.869 130 T HN 0.298 nan 8.240 nan 0.000 0.466 131 E N 0.096 120.169 120.200 -0.212 0.000 2.251 131 E HA 0.084 4.437 4.350 0.005 0.000 0.194 131 E C 1.991 178.441 176.600 -0.249 0.000 0.964 131 E CA 0.602 56.879 56.400 -0.206 0.000 0.868 131 E CB 0.299 29.878 29.700 -0.201 0.000 0.828 131 E HN 0.080 nan 8.360 nan 0.000 0.481 132 K N -0.696 119.481 120.400 -0.372 0.000 2.365 132 K HA 0.326 4.650 4.320 0.005 0.000 0.195 132 K C 0.840 177.348 176.600 -0.154 0.000 1.079 132 K CA 0.702 56.797 56.287 -0.320 0.000 0.979 132 K CB 1.004 33.148 32.500 -0.594 0.000 0.929 132 K HN 0.194 nan 8.250 nan 0.000 0.523 133 G N 2.067 110.794 108.800 -0.122 0.000 2.627 133 G HA2 -0.186 3.777 3.960 0.005 0.000 0.214 133 G HA3 -0.186 3.777 3.960 0.005 0.000 0.214 133 G C -2.812 172.099 174.900 0.018 0.000 1.331 133 G CA -1.033 44.033 45.100 -0.056 0.000 0.891 133 G HN -0.063 nan 8.290 nan 0.000 0.539 134 P HA 0.233 nan 4.420 nan 0.000 0.267 134 P C 1.376 178.724 177.300 0.081 0.000 1.201 134 P CA -0.238 62.886 63.100 0.039 0.000 0.775 134 P CB 0.276 31.980 31.700 0.007 0.000 0.854 135 L N 0.657 121.944 121.223 0.106 0.000 2.240 135 L HA 0.125 4.468 4.340 0.005 0.000 0.211 135 L C 1.208 178.115 176.870 0.062 0.000 1.106 135 L CA 1.343 56.258 54.840 0.126 0.000 0.793 135 L CB -1.225 40.898 42.059 0.108 0.000 0.927 135 L HN 0.751 nan 8.230 nan 0.000 0.446 136 G N 0.453 109.278 108.800 0.042 0.000 2.692 136 G HA2 -0.200 3.764 3.960 0.005 0.000 0.686 136 G HA3 -0.200 3.764 3.960 0.005 0.000 0.686 136 G C 0.165 175.098 174.900 0.055 0.000 1.243 136 G CA -0.325 44.791 45.100 0.028 0.000 0.782 136 G HN 0.268 nan 8.290 nan 0.000 0.625 137 E N 0.527 120.775 120.200 0.080 0.000 2.285 137 E HA 0.048 4.401 4.350 0.005 0.000 0.194 137 E C 2.551 179.144 176.600 -0.011 0.000 0.997 137 E CA 0.886 57.389 56.400 0.171 0.000 0.845 137 E CB -0.011 29.834 29.700 0.242 0.000 0.782 137 E HN 0.736 nan 8.360 nan 0.000 0.491 138 G N 2.417 111.167 108.800 -0.083 0.000 2.524 138 G HA2 -0.198 3.765 3.960 0.005 0.000 0.215 138 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 138 G C -0.819 173.966 174.900 -0.191 0.000 1.239 138 G CA 0.493 45.495 45.100 -0.162 0.000 0.798 138 G HN 0.191 nan 8.290 nan 0.000 0.557 139 P HA -0.025 nan 4.420 nan 0.000 0.216 139 P C 2.242 179.344 177.300 -0.330 0.000 1.150 139 P CA 1.584 64.469 63.100 -0.359 0.000 0.837 139 P CB -0.067 31.457 31.700 -0.293 0.000 0.786 140 S N -0.499 115.164 115.700 -0.060 0.000 2.353 140 S HA -0.221 4.253 4.470 0.005 0.000 0.222 140 S C 2.037 176.782 174.600 0.241 0.000 1.035 140 S CA 1.294 59.571 58.200 0.128 0.000 1.025 140 S CB -0.790 62.538 63.200 0.214 0.000 0.902 140 S HN 0.152 nan 8.310 nan 0.000 0.440 141 R N 0.191 120.803 120.500 0.188 0.000 2.133 141 R HA -0.189 4.154 4.340 0.005 0.000 0.247 141 R C 2.625 178.946 176.300 0.035 0.000 1.151 141 R CA 1.734 57.849 56.100 0.025 0.000 0.971 141 R CB -0.795 29.175 30.300 -0.550 0.000 0.866 141 R HN 0.506 nan 8.270 nan 0.000 0.447 142 C N 0.100 119.325 119.300 -0.126 0.000 2.455 142 C HA -0.110 4.353 4.460 0.005 0.000 0.281 142 C C 2.465 177.439 174.990 -0.026 0.000 1.237 142 C CA 0.688 59.593 59.018 -0.187 0.000 1.726 142 C CB -1.249 26.229 27.740 -0.438 0.000 2.068 142 C HN 0.582 nan 8.230 nan 0.000 0.466 143 F N 0.079 120.072 119.950 0.072 0.000 2.216 143 F HA 0.034 4.561 4.527 -0.001 0.000 0.300 143 F C 2.050 177.936 175.800 0.142 0.000 1.085 143 F CA 1.019 59.062 58.000 0.071 0.000 1.326 143 F CB -1.520 37.503 39.000 0.038 0.000 1.027 143 F HN 0.235 nan 8.300 nan 0.000 0.497 144 F N 0.875 120.950 119.950 0.210 0.000 2.186 144 F HA 0.060 4.589 4.527 0.003 0.000 0.299 144 F C 2.371 178.250 175.800 0.132 0.000 1.090 144 F CA 1.289 59.392 58.000 0.173 0.000 1.307 144 F CB -0.885 38.248 39.000 0.223 0.000 1.019 144 F HN -0.048 nan 8.300 nan 0.000 0.489 145 G N -0.680 108.183 108.800 0.106 0.000 2.403 145 G HA2 -0.193 3.770 3.960 0.005 0.000 0.216 145 G HA3 -0.193 3.770 3.960 0.005 0.000 0.216 145 G C 1.499 176.378 174.900 -0.035 0.000 1.154 145 G CA 0.542 45.635 45.100 -0.013 0.000 0.784 145 G HN 0.397 nan 8.290 nan 0.000 0.538 146 Q N -0.127 119.694 119.800 0.034 0.000 2.030 146 Q HA -0.104 4.239 4.340 0.005 0.000 0.204 146 Q C 2.835 178.825 176.000 -0.017 0.000 0.986 146 Q CA 1.633 57.456 55.803 0.033 0.000 0.843 146 Q CB -0.436 28.366 28.738 0.107 0.000 0.904 146 Q HN 0.328 nan 8.270 nan 0.000 0.420 147 V N 0.403 120.301 119.914 -0.027 0.000 2.324 147 V HA -0.260 3.864 4.120 0.005 0.000 0.250 147 V C 2.242 178.247 176.094 -0.149 0.000 1.060 147 V CA 1.582 63.832 62.300 -0.083 0.000 1.042 147 V CB -0.453 31.327 31.823 -0.072 0.000 0.650 147 V HN 0.219 nan 8.190 nan 0.000 0.450 148 V N -0.061 119.704 119.914 -0.248 0.000 2.407 148 V HA -0.236 3.888 4.120 0.005 0.000 0.248 148 V C 2.606 178.622 176.094 -0.131 0.000 1.055 148 V CA 1.924 64.074 62.300 -0.251 0.000 1.049 148 V CB -0.965 30.657 31.823 -0.335 0.000 0.662 148 V HN 0.577 nan 8.190 nan 0.000 0.455 149 A N -0.061 122.708 122.820 -0.084 0.000 1.873 149 A HA -0.064 4.259 4.320 0.005 0.000 0.215 149 A C 2.460 180.050 177.584 0.010 0.000 1.186 149 A CA 1.904 53.924 52.037 -0.029 0.000 0.616 149 A CB -0.870 18.119 19.000 -0.018 0.000 0.823 149 A HN 0.546 nan 8.150 nan 0.000 0.442 150 A N 0.332 123.152 122.820 -0.000 0.000 1.859 150 A HA -0.237 4.086 4.320 0.005 0.000 0.218 150 A C 2.097 179.749 177.584 0.112 0.000 1.209 150 A CA 1.983 54.047 52.037 0.045 0.000 0.639 150 A CB -0.946 18.064 19.000 0.015 0.000 0.835 150 A HN 0.507 nan 8.150 nan 0.000 0.450 151 I N -0.645 119.945 120.570 0.034 0.000 2.118 151 I HA -0.392 3.781 4.170 0.005 0.000 0.241 151 I C 2.858 178.976 176.117 0.001 0.000 1.070 151 I CA 2.094 63.411 61.300 0.028 0.000 1.327 151 I CB -0.536 37.398 38.000 -0.111 0.000 1.034 151 I HN 0.464 nan 8.210 nan 0.000 0.405 152 Q N -0.495 119.265 119.800 -0.066 0.000 2.096 152 Q HA -0.346 3.997 4.340 0.005 0.000 0.208 152 Q C 2.192 178.244 176.000 0.086 0.000 0.993 152 Q CA 2.423 58.194 55.803 -0.053 0.000 0.862 152 Q CB -0.422 28.301 28.738 -0.026 0.000 0.915 152 Q HN 0.644 nan 8.270 nan 0.000 0.416 153 H N -0.605 118.491 119.070 0.044 0.000 2.321 153 H HA -0.145 4.415 4.556 0.007 0.000 0.300 153 H C 2.061 177.460 175.328 0.120 0.000 1.087 153 H CA 2.114 58.204 56.048 0.070 0.000 1.319 153 H CB -0.394 29.400 29.762 0.054 0.000 1.379 153 H HN 0.288 nan 8.280 nan 0.000 0.501 154 C N 0.828 120.225 119.300 0.161 0.000 2.398 154 C HA -0.182 4.281 4.460 0.005 0.000 0.276 154 C C 2.555 177.618 174.990 0.122 0.000 1.222 154 C CA 1.439 60.547 59.018 0.149 0.000 1.746 154 C CB -1.311 26.655 27.740 0.377 0.000 2.039 154 C HN 0.712 nan 8.230 nan 0.000 0.470 155 H N 1.060 120.134 119.070 0.008 0.000 2.387 155 H HA -0.082 4.477 4.556 0.006 0.000 0.299 155 H C 2.452 177.763 175.328 -0.027 0.000 1.090 155 H CA 1.882 57.936 56.048 0.010 0.000 1.332 155 H CB -0.653 29.131 29.762 0.038 0.000 1.386 155 H HN 0.414 nan 8.280 nan 0.000 0.516 156 S N 0.465 116.203 115.700 0.064 0.000 2.370 156 S HA -0.149 4.324 4.470 0.005 0.000 0.226 156 S C 2.092 176.650 174.600 -0.069 0.000 1.033 156 S CA 1.100 59.292 58.200 -0.014 0.000 1.011 156 S CB 0.030 63.204 63.200 -0.044 0.000 0.852 156 S HN 0.352 nan 8.310 nan 0.000 0.457 157 R N 0.498 120.906 120.500 -0.153 0.000 2.148 157 R HA 0.079 4.422 4.340 0.005 0.000 0.223 157 R C 1.652 177.906 176.300 -0.077 0.000 1.088 157 R CA 0.871 56.885 56.100 -0.142 0.000 0.985 157 R CB -0.971 29.198 30.300 -0.219 0.000 0.880 157 R HN 0.583 nan 8.270 nan 0.000 0.451 158 G N -0.058 108.705 108.800 -0.062 0.000 2.135 158 G HA2 -0.190 3.774 3.960 0.005 0.000 0.183 158 G HA3 -0.190 3.774 3.960 0.005 0.000 0.183 158 G C -0.285 174.567 174.900 -0.080 0.000 1.004 158 G CA -0.052 45.012 45.100 -0.059 0.000 0.677 158 G HN 0.114 nan 8.290 nan 0.000 0.512 159 V N 0.330 120.197 119.914 -0.077 0.000 2.581 159 V HA 0.771 4.895 4.120 0.005 0.000 0.303 159 V C 0.331 176.366 176.094 -0.098 0.000 1.041 159 V CA -0.800 61.473 62.300 -0.045 0.000 0.907 159 V CB 2.116 33.963 31.823 0.040 0.000 0.994 159 V HN 0.464 nan 8.190 nan 0.000 0.442 160 V N 2.837 122.689 119.914 -0.103 0.000 2.540 160 V HA 0.366 4.489 4.120 0.005 0.000 0.302 160 V C 0.869 176.953 176.094 -0.016 0.000 1.035 160 V CA -0.494 61.734 62.300 -0.121 0.000 0.873 160 V CB 1.326 33.024 31.823 -0.209 0.000 0.992 160 V HN 0.976 nan 8.190 nan 0.000 0.428 161 H N 4.315 123.360 119.070 -0.042 0.000 2.395 161 H HA 0.034 4.593 4.556 0.006 0.000 0.299 161 H C 1.436 176.631 175.328 -0.222 0.000 1.070 161 H CA 1.690 57.610 56.048 -0.212 0.000 1.356 161 H CB 0.356 29.935 29.762 -0.305 0.000 1.401 161 H HN 0.730 nan 8.280 nan 0.000 0.524 162 R N -0.166 120.325 120.500 -0.015 0.000 4.000 162 R HA -0.189 4.154 4.340 0.005 0.000 0.348 162 R C -0.627 175.603 176.300 -0.118 0.000 1.204 162 R CA 1.127 57.179 56.100 -0.080 0.000 0.987 162 R CB -1.204 28.966 30.300 -0.215 0.000 1.446 162 R HN 0.325 nan 8.270 nan 0.000 0.555 163 D N -0.000 120.436 120.400 0.060 0.000 3.453 163 D HA 0.133 4.776 4.640 0.005 0.000 0.312 163 D C -0.578 175.746 176.300 0.039 0.000 1.349 163 D CA -0.290 53.684 54.000 -0.044 0.000 0.739 163 D CB 0.260 40.930 40.800 -0.216 0.000 1.312 163 D HN 0.040 nan 8.370 nan 0.000 0.628 164 I N 2.661 123.226 120.570 -0.009 0.000 2.436 164 I HA 0.187 4.360 4.170 0.005 0.000 0.289 164 I C 0.718 176.789 176.117 -0.078 0.000 1.083 164 I CA 0.380 61.588 61.300 -0.153 0.000 1.372 164 I CB 0.082 38.029 38.000 -0.087 0.000 1.408 164 I HN 0.228 nan 8.210 nan 0.000 0.516 165 K N 3.949 124.273 120.400 -0.126 0.000 2.617 165 K HA 0.300 4.623 4.320 0.005 0.000 0.293 165 K C 0.037 176.624 176.600 -0.023 0.000 1.034 165 K CA -0.713 55.533 56.287 -0.067 0.000 0.884 165 K CB 0.938 33.186 32.500 -0.419 0.000 1.541 165 K HN 0.243 nan 8.250 nan 0.000 0.409 166 D N 0.617 121.080 120.400 0.105 0.000 2.178 166 D HA -0.212 4.431 4.640 0.005 0.000 0.201 166 D C 1.046 177.397 176.300 0.086 0.000 0.980 166 D CA 1.358 55.440 54.000 0.136 0.000 0.842 166 D CB -0.161 40.784 40.800 0.242 0.000 0.948 166 D HN 0.622 nan 8.370 nan 0.000 0.472 167 E N 0.021 120.234 120.200 0.022 0.000 2.160 167 E HA -0.109 4.244 4.350 0.005 0.000 0.195 167 E C 0.771 177.286 176.600 -0.142 0.000 0.991 167 E CA 0.773 57.120 56.400 -0.089 0.000 0.810 167 E CB -0.114 29.430 29.700 -0.259 0.000 0.742 167 E HN 0.334 nan 8.360 nan 0.000 0.466 168 N N 0.458 119.064 118.700 -0.157 0.000 2.276 168 N HA 0.065 4.809 4.740 0.005 0.000 0.212 168 N C -0.469 174.935 175.510 -0.177 0.000 1.127 168 N CA 0.304 53.246 53.050 -0.179 0.000 0.834 168 N CB 0.585 38.965 38.487 -0.180 0.000 1.014 168 N HN 0.048 nan 8.380 nan 0.000 0.491 169 I N 1.407 121.900 120.570 -0.128 0.000 2.382 169 I HA 0.279 4.452 4.170 0.005 0.000 0.286 169 I C -0.212 175.833 176.117 -0.120 0.000 1.002 169 I CA -1.195 60.030 61.300 -0.124 0.000 1.135 169 I CB 1.249 39.190 38.000 -0.100 0.000 1.288 169 I HN -0.155 nan 8.210 nan 0.000 0.448 170 L N 7.441 128.591 121.223 -0.121 0.000 2.282 170 L HA 0.519 4.862 4.340 0.005 0.000 0.288 170 L C -0.451 176.320 176.870 -0.163 0.000 1.033 170 L CA -0.132 54.642 54.840 -0.110 0.000 0.807 170 L CB 0.805 42.821 42.059 -0.071 0.000 1.209 170 L HN 0.244 nan 8.230 nan 0.000 0.423 171 I N 4.580 125.039 120.570 -0.185 0.000 2.312 171 I HA 0.163 4.336 4.170 0.005 0.000 0.291 171 I C 0.093 176.130 176.117 -0.133 0.000 1.031 171 I CA -0.254 60.885 61.300 -0.269 0.000 1.293 171 I CB 0.872 38.665 38.000 -0.345 0.000 1.403 171 I HN 0.586 nan 8.210 nan 0.000 0.484 172 D N 7.322 127.655 120.400 -0.111 0.000 2.383 172 D HA 0.078 4.721 4.640 0.005 0.000 0.245 172 D C 1.116 177.406 176.300 -0.017 0.000 1.263 172 D CA -0.083 53.892 54.000 -0.042 0.000 0.936 172 D CB 0.837 41.622 40.800 -0.026 0.000 1.053 172 D HN 0.456 nan 8.370 nan 0.000 0.507 173 L N 3.369 124.595 121.223 0.005 0.000 2.275 173 L HA -0.176 4.167 4.340 0.005 0.000 0.215 173 L C 2.934 179.831 176.870 0.046 0.000 1.119 173 L CA 1.070 55.932 54.840 0.037 0.000 0.790 173 L CB -0.230 41.865 42.059 0.060 0.000 0.919 173 L HN 0.367 nan 8.230 nan 0.000 0.443 174 R N 0.137 120.658 120.500 0.035 0.000 2.073 174 R HA -0.048 4.295 4.340 0.005 0.000 0.229 174 R C 2.158 178.480 176.300 0.037 0.000 1.120 174 R CA 1.325 57.445 56.100 0.034 0.000 0.967 174 R CB -0.958 29.358 30.300 0.028 0.000 0.862 174 R HN 0.299 nan 8.270 nan 0.000 0.436 175 R N -0.688 119.834 120.500 0.036 0.000 2.432 175 R HA 0.315 4.659 4.340 0.005 0.000 0.260 175 R C 1.255 177.595 176.300 0.066 0.000 0.935 175 R CA -0.400 55.724 56.100 0.040 0.000 1.080 175 R CB -0.397 29.920 30.300 0.029 0.000 1.155 175 R HN 1.100 nan 8.270 nan 0.000 0.531 176 G N 0.926 109.778 108.800 0.088 0.000 2.357 176 G HA2 -0.298 3.666 3.960 0.005 0.000 0.282 176 G HA3 -0.298 3.666 3.960 0.005 0.000 0.282 176 G C 0.103 175.150 174.900 0.245 0.000 0.910 176 G CA 0.722 45.934 45.100 0.188 0.000 1.267 176 G HN 0.631 nan 8.290 nan 0.000 0.476 177 C N 1.715 121.062 119.300 0.078 0.000 2.383 177 C HA 0.811 5.275 4.460 0.005 0.000 0.330 177 C C 0.741 175.674 174.990 -0.094 0.000 1.168 177 C CA -0.166 58.881 59.018 0.048 0.000 1.374 177 C CB 0.077 27.835 27.740 0.030 0.000 2.014 177 C HN 1.526 nan 8.230 nan 0.000 0.439 178 A N 5.958 128.697 122.820 -0.134 0.000 2.440 178 A HA 0.611 4.934 4.320 0.005 0.000 0.251 178 A C -0.263 177.261 177.584 -0.100 0.000 1.089 178 A CA 0.203 52.103 52.037 -0.229 0.000 0.779 178 A CB 0.264 19.135 19.000 -0.215 0.000 1.022 178 A HN 0.896 nan 8.150 nan 0.000 0.492 179 K N 1.757 122.095 120.400 -0.103 0.000 2.482 179 K HA 0.411 4.735 4.320 0.005 0.000 0.251 179 K C -1.529 175.042 176.600 -0.048 0.000 0.936 179 K CA -0.771 55.486 56.287 -0.050 0.000 0.791 179 K CB 2.122 34.604 32.500 -0.030 0.000 1.213 179 K HN 0.508 nan 8.250 nan 0.000 0.428 180 L N 5.384 126.597 121.223 -0.018 0.000 2.361 180 L HA 0.364 4.708 4.340 0.005 0.000 0.278 180 L C -0.338 176.565 176.870 0.054 0.000 1.113 180 L CA 0.089 54.894 54.840 -0.059 0.000 0.849 180 L CB 0.146 42.169 42.059 -0.061 0.000 1.155 180 L HN 0.547 nan 8.230 nan 0.000 0.452 181 I N 0.374 120.934 120.570 -0.017 0.000 2.910 181 I HA 0.603 4.777 4.170 0.005 0.000 0.310 181 I C -0.739 175.424 176.117 0.077 0.000 1.043 181 I CA -0.941 60.407 61.300 0.080 0.000 1.053 181 I CB 1.887 39.888 38.000 0.001 0.000 1.242 181 I HN 0.534 nan 8.210 nan 0.000 0.452 182 D N 2.652 123.127 120.400 0.125 0.000 4.465 182 D HA -0.195 4.448 4.640 0.005 0.000 0.244 182 D C -0.891 175.272 176.300 -0.228 0.000 1.062 182 D CA 0.581 54.589 54.000 0.013 0.000 1.227 182 D CB -0.511 40.221 40.800 -0.113 0.000 0.829 182 D HN 0.581 nan 8.370 nan 0.000 0.402 183 F N 1.101 120.938 119.950 -0.188 0.000 2.730 183 F HA 0.344 4.873 4.527 0.004 0.000 0.295 183 F C 2.188 177.824 175.800 -0.273 0.000 1.143 183 F CA 0.201 58.010 58.000 -0.317 0.000 1.367 183 F CB 0.546 39.435 39.000 -0.185 0.000 0.970 183 F HN 0.373 nan 8.300 nan 0.000 0.514 184 G N 0.021 108.750 108.800 -0.118 0.000 2.422 184 G HA2 -0.223 3.740 3.960 0.005 0.000 0.218 184 G HA3 -0.223 3.740 3.960 0.005 0.000 0.218 184 G C 1.532 176.338 174.900 -0.157 0.000 1.146 184 G CA 1.198 46.236 45.100 -0.103 0.000 0.769 184 G HN 0.425 nan 8.290 nan 0.000 0.547 185 S N -0.192 115.363 115.700 -0.242 0.000 2.539 185 S HA 0.443 4.916 4.470 0.005 0.000 0.221 185 S C 1.239 175.667 174.600 -0.288 0.000 0.987 185 S CA 0.066 58.110 58.200 -0.259 0.000 0.929 185 S CB 0.668 63.684 63.200 -0.305 0.000 0.832 185 S HN 0.482 nan 8.310 nan 0.000 0.492 186 G N 0.945 109.563 108.800 -0.302 0.000 2.651 186 G HA2 0.645 4.608 3.960 0.005 0.000 0.260 186 G HA3 0.645 4.608 3.960 0.005 0.000 0.260 186 G C -0.290 174.502 174.900 -0.180 0.000 1.216 186 G CA -0.068 44.876 45.100 -0.261 0.000 0.913 186 G HN 0.825 nan 8.290 nan 0.000 0.535 187 A N -0.921 121.791 122.820 -0.179 0.000 2.564 187 A HA 0.612 4.935 4.320 0.005 0.000 0.291 187 A C -0.814 176.710 177.584 -0.099 0.000 1.102 187 A CA -0.811 51.151 52.037 -0.125 0.000 0.660 187 A CB 0.506 19.429 19.000 -0.128 0.000 1.283 187 A HN 0.741 nan 8.150 nan 0.000 0.430 188 L N 1.122 122.323 121.223 -0.037 0.000 2.462 188 L HA 0.221 4.564 4.340 0.005 0.000 0.272 188 L C 0.250 177.011 176.870 -0.181 0.000 1.166 188 L CA -0.306 54.501 54.840 -0.054 0.000 0.880 188 L CB 0.354 42.431 42.059 0.029 0.000 1.142 188 L HN 0.674 nan 8.230 nan 0.000 0.473 189 L N 5.116 126.241 121.223 -0.163 0.000 2.490 189 L HA 0.229 4.572 4.340 0.005 0.000 0.274 189 L C -0.152 176.589 176.870 -0.216 0.000 1.201 189 L CA 0.645 55.373 54.840 -0.187 0.000 0.869 189 L CB -0.114 41.853 42.059 -0.154 0.000 1.123 189 L HN 0.707 nan 8.230 nan 0.000 0.484 190 H N 0.739 119.830 119.070 0.034 0.000 2.981 190 H HA 0.434 4.994 4.556 0.006 0.000 0.327 190 H C 0.088 175.394 175.328 -0.036 0.000 1.342 190 H CA -0.798 55.236 56.048 -0.024 0.000 1.123 190 H CB 0.000 29.730 29.762 -0.054 0.000 1.851 190 H HN 0.419 nan 8.280 nan 0.000 0.531 191 D N 0.348 120.843 120.400 0.158 0.000 2.104 191 D HA -0.081 4.562 4.640 0.005 0.000 0.194 191 D C 0.816 177.191 176.300 0.126 0.000 0.994 191 D CA 2.106 56.162 54.000 0.094 0.000 0.830 191 D CB -0.422 40.401 40.800 0.039 0.000 0.959 191 D HN 0.805 nan 8.370 nan 0.000 0.452 192 E N 2.552 122.782 120.200 0.051 0.000 2.413 192 E HA 0.186 4.539 4.350 0.005 0.000 0.263 192 E C -2.255 174.273 176.600 -0.120 0.000 1.015 192 E CA -1.237 55.129 56.400 -0.056 0.000 0.916 192 E CB -0.534 29.003 29.700 -0.272 0.000 0.947 192 E HN 0.100 nan 8.360 nan 0.000 0.440 193 P HA 0.373 nan 4.420 nan 0.000 0.279 193 P C -1.088 175.867 177.300 -0.575 0.000 1.276 193 P CA -0.489 62.297 63.100 -0.523 0.000 0.801 193 P CB 0.386 31.658 31.700 -0.713 0.000 1.127 194 Y N -1.365 118.707 120.300 -0.380 0.000 2.387 194 Y HA 0.430 4.983 4.550 0.006 0.000 0.336 194 Y C 1.378 177.036 175.900 -0.403 0.000 1.067 194 Y CA -0.223 57.643 58.100 -0.390 0.000 1.114 194 Y CB 1.557 39.696 38.460 -0.535 0.000 1.208 194 Y HN 0.288 nan 8.280 nan 0.000 0.458 195 T N -2.223 112.353 114.554 0.036 0.000 3.296 195 T HA 0.249 4.602 4.350 0.005 0.000 0.285 195 T C -0.987 173.922 174.700 0.349 0.000 1.014 195 T CA -0.524 61.686 62.100 0.184 0.000 0.920 195 T CB -0.635 68.298 68.868 0.108 0.000 1.143 195 T HN 0.625 nan 8.240 nan 0.000 0.522 196 D N 0.348 120.927 120.400 0.298 0.000 2.947 196 D HA 0.459 5.103 4.640 0.005 0.000 0.224 196 D C -1.574 174.778 176.300 0.086 0.000 1.230 196 D CA -0.761 53.366 54.000 0.211 0.000 0.871 196 D CB 1.435 42.302 40.800 0.112 0.000 1.671 196 D HN 0.130 nan 8.370 nan 0.000 0.507 197 F N 1.126 120.818 119.950 -0.430 0.000 2.585 197 F HA 0.297 4.827 4.527 0.005 0.000 0.319 197 F C -0.443 175.107 175.800 -0.416 0.000 1.165 197 F CA -0.690 56.921 58.000 -0.648 0.000 0.949 197 F CB 2.047 40.050 39.000 -1.662 0.000 1.218 197 F HN 0.146 nan 8.300 nan 0.000 0.453 198 D N 2.502 122.465 120.400 -0.729 0.000 2.346 198 D HA 0.188 4.831 4.640 0.005 0.000 0.206 198 D C 1.351 177.302 176.300 -0.583 0.000 1.001 198 D CA 0.274 53.980 54.000 -0.490 0.000 0.871 198 D CB 0.148 40.730 40.800 -0.365 0.000 0.943 198 D HN 0.584 nan 8.370 nan 0.000 0.518 199 G N 0.102 108.202 108.800 -1.166 0.000 2.716 199 G HA2 0.231 4.194 3.960 0.005 0.000 0.251 199 G HA3 0.231 4.194 3.960 0.005 0.000 0.251 199 G C 0.285 175.101 174.900 -0.140 0.000 1.224 199 G CA -0.367 44.301 45.100 -0.720 0.000 0.891 199 G HN -0.010 nan 8.290 nan 0.000 0.561 200 T N -0.628 113.968 114.554 0.070 0.000 2.868 200 T HA 0.164 4.517 4.350 0.005 0.000 0.292 200 T C 1.750 176.659 174.700 0.349 0.000 1.028 200 T CA -0.320 61.905 62.100 0.209 0.000 1.059 200 T CB 1.496 70.504 68.868 0.233 0.000 0.991 200 T HN 0.568 nan 8.240 nan 0.000 0.531 201 R N 1.099 121.764 120.500 0.276 0.000 2.094 201 R HA -0.142 4.202 4.340 0.005 0.000 0.239 201 R C 2.375 178.827 176.300 0.253 0.000 1.137 201 R CA 2.185 58.445 56.100 0.266 0.000 0.943 201 R CB -0.849 29.574 30.300 0.205 0.000 0.850 201 R HN 0.630 nan 8.270 nan 0.000 0.433 202 V N -1.760 118.287 119.914 0.222 0.000 2.453 202 V HA -0.254 3.869 4.120 0.005 0.000 0.252 202 V C 1.658 177.855 176.094 0.172 0.000 1.068 202 V CA 1.678 64.073 62.300 0.158 0.000 1.070 202 V CB -1.087 30.776 31.823 0.068 0.000 0.664 202 V HN 0.326 nan 8.190 nan 0.000 0.461 203 Y N 2.037 122.492 120.300 0.259 0.000 2.544 203 Y HA 0.212 4.765 4.550 0.005 0.000 0.286 203 Y C 1.997 178.126 175.900 0.381 0.000 1.141 203 Y CA 0.546 58.840 58.100 0.324 0.000 1.299 203 Y CB -0.107 38.512 38.460 0.265 0.000 1.030 203 Y HN 0.473 nan 8.280 nan 0.000 0.543 204 S N 2.182 118.060 115.700 0.296 0.000 2.565 204 S HA 0.254 4.727 4.470 0.005 0.000 0.276 204 S C -2.550 171.849 174.600 -0.334 0.000 1.326 204 S CA -1.534 56.480 58.200 -0.311 0.000 1.045 204 S CB 1.151 64.046 63.200 -0.509 0.000 0.918 204 S HN -0.047 nan 8.310 nan 0.000 0.505 205 P HA 0.290 nan 4.420 nan 0.000 0.276 205 P C -2.110 174.699 177.300 -0.819 0.000 1.244 205 P CA -1.873 60.425 63.100 -1.337 0.000 0.801 205 P CB 0.353 31.426 31.700 -1.044 0.000 1.006 206 P HA -0.154 nan 4.420 nan 0.000 0.219 206 P C 1.306 178.435 177.300 -0.286 0.000 1.150 206 P CA 1.542 64.347 63.100 -0.493 0.000 0.814 206 P CB -0.095 31.325 31.700 -0.467 0.000 0.787 207 E N -0.386 119.666 120.200 -0.246 0.000 2.268 207 E HA -0.187 4.167 4.350 0.005 0.000 0.195 207 E C 2.048 178.643 176.600 -0.009 0.000 0.995 207 E CA 0.754 57.099 56.400 -0.093 0.000 0.836 207 E CB -1.408 28.284 29.700 -0.013 0.000 0.763 207 E HN 0.440 nan 8.360 nan 0.000 0.491 208 W N 1.880 123.056 121.300 -0.206 0.000 2.408 208 W HA -0.120 4.544 4.660 0.006 0.000 0.311 208 W C 1.783 178.292 176.519 -0.017 0.000 1.190 208 W CA 0.693 57.965 57.345 -0.122 0.000 1.321 208 W CB -0.134 29.049 29.460 -0.462 0.000 1.143 208 W HN -0.087 nan 8.180 nan 0.000 0.501 209 I N 1.362 121.816 120.570 -0.193 0.000 2.194 209 I HA -0.298 3.875 4.170 0.005 0.000 0.246 209 I C 2.721 178.679 176.117 -0.265 0.000 1.093 209 I CA 2.052 63.220 61.300 -0.220 0.000 1.355 209 I CB -1.786 36.142 38.000 -0.119 0.000 1.046 209 I HN 0.056 nan 8.210 nan 0.000 0.413 210 S N 0.244 115.812 115.700 -0.220 0.000 2.377 210 S HA -0.020 4.453 4.470 0.005 0.000 0.223 210 S C 1.836 176.295 174.600 -0.235 0.000 1.030 210 S CA 0.872 58.952 58.200 -0.199 0.000 0.970 210 S CB 0.113 63.224 63.200 -0.148 0.000 0.830 210 S HN 0.441 nan 8.310 nan 0.000 0.473 211 R N -1.321 119.043 120.500 -0.227 0.000 2.541 211 R HA 0.184 4.527 4.340 0.005 0.000 0.332 211 R C -0.563 175.619 176.300 -0.198 0.000 0.951 211 R CA -0.068 55.910 56.100 -0.203 0.000 1.136 211 R CB 0.232 30.472 30.300 -0.100 0.000 1.449 211 R HN 0.319 nan 8.270 nan 0.000 0.531 212 H N 0.732 119.518 119.070 -0.475 0.000 2.557 212 H HA -0.176 4.383 4.556 0.006 0.000 0.319 212 H C -0.760 174.513 175.328 -0.091 0.000 1.102 212 H CA 1.159 56.813 56.048 -0.657 0.000 1.126 212 H CB -1.655 27.732 29.762 -0.626 0.000 1.498 212 H HN 0.165 nan 8.280 nan 0.000 0.411 213 Q N 0.120 120.035 119.800 0.191 0.000 2.353 213 Q HA 0.594 4.938 4.340 0.005 0.000 0.275 213 Q C -1.653 174.490 176.000 0.239 0.000 1.029 213 Q CA -0.705 55.186 55.803 0.147 0.000 0.848 213 Q CB 2.549 31.282 28.738 -0.009 0.000 1.390 213 Q HN 0.555 nan 8.270 nan 0.000 0.401 214 Y N -1.201 119.139 120.300 0.065 0.000 2.558 214 Y HA 0.759 5.312 4.550 0.005 0.000 0.333 214 Y C -0.836 175.066 175.900 0.004 0.000 1.125 214 Y CA -1.153 56.971 58.100 0.041 0.000 1.039 214 Y CB 0.918 39.455 38.460 0.128 0.000 1.331 214 Y HN 0.894 nan 8.280 nan 0.000 0.456 215 H N 1.067 120.322 119.070 0.309 0.000 2.488 215 H HA 0.664 5.223 4.556 0.005 0.000 0.347 215 H C 0.789 176.367 175.328 0.417 0.000 1.174 215 H CA 0.058 56.257 56.048 0.251 0.000 1.307 215 H CB 1.974 31.828 29.762 0.154 0.000 1.517 215 H HN 0.958 nan 8.280 nan 0.000 0.554 216 A N 1.890 125.036 122.820 0.542 0.000 1.845 216 A HA -0.146 4.178 4.320 0.005 0.000 0.215 216 A C 2.162 179.983 177.584 0.395 0.000 1.195 216 A CA 1.484 53.810 52.037 0.482 0.000 0.616 216 A CB -0.884 18.331 19.000 0.358 0.000 0.832 216 A HN 0.666 nan 8.150 nan 0.000 0.443 217 L N 0.092 121.526 121.223 0.351 0.000 1.970 217 L HA -0.132 4.211 4.340 0.005 0.000 0.212 217 L C -0.235 176.797 176.870 0.269 0.000 1.071 217 L CA 2.068 57.092 54.840 0.307 0.000 0.751 217 L CB -1.300 40.897 42.059 0.231 0.000 0.889 217 L HN 0.322 nan 8.230 nan 0.000 0.432 218 P HA -0.159 nan 4.420 nan 0.000 0.218 218 P C 1.250 178.714 177.300 0.273 0.000 1.149 218 P CA 1.910 65.156 63.100 0.245 0.000 0.817 218 P CB 0.048 31.888 31.700 0.233 0.000 0.785 219 A N 0.025 123.020 122.820 0.292 0.000 1.930 219 A HA -0.097 4.227 4.320 0.005 0.000 0.217 219 A C 2.301 180.053 177.584 0.279 0.000 1.175 219 A CA 2.136 54.314 52.037 0.235 0.000 0.627 219 A CB -1.816 17.318 19.000 0.222 0.000 0.815 219 A HN 0.180 nan 8.150 nan 0.000 0.443 220 T N -0.187 114.534 114.554 0.279 0.000 2.746 220 T HA -0.113 4.241 4.350 0.005 0.000 0.267 220 T C 1.871 176.707 174.700 0.227 0.000 1.039 220 T CA 1.586 63.833 62.100 0.244 0.000 1.142 220 T CB -0.446 68.574 68.868 0.253 0.000 0.866 220 T HN 0.154 nan 8.240 nan 0.000 0.444 221 V N 0.994 121.045 119.914 0.229 0.000 2.343 221 V HA -0.157 3.966 4.120 0.005 0.000 0.247 221 V C 2.091 178.340 176.094 0.257 0.000 1.051 221 V CA 1.320 63.744 62.300 0.207 0.000 1.036 221 V CB -0.766 31.167 31.823 0.184 0.000 0.654 221 V HN 0.659 nan 8.190 nan 0.000 0.451 222 W N 1.916 123.289 121.300 0.123 0.000 2.301 222 W HA -0.328 4.336 4.660 0.007 0.000 0.325 222 W C 2.824 179.428 176.519 0.141 0.000 1.250 222 W CA 3.126 60.543 57.345 0.120 0.000 1.261 222 W CB -0.665 28.849 29.460 0.090 0.000 1.157 222 W HN 0.512 nan 8.180 nan 0.000 0.473 223 S N 0.818 116.725 115.700 0.345 0.000 2.370 223 S HA -0.269 4.204 4.470 0.005 0.000 0.226 223 S C 2.141 176.835 174.600 0.158 0.000 1.033 223 S CA 1.736 60.088 58.200 0.254 0.000 1.011 223 S CB -1.195 62.169 63.200 0.274 0.000 0.852 223 S HN 0.396 nan 8.310 nan 0.000 0.457 224 L N 1.599 122.931 121.223 0.183 0.000 2.042 224 L HA -0.035 4.309 4.340 0.005 0.000 0.210 224 L C 3.064 180.079 176.870 0.243 0.000 1.076 224 L CA 1.287 56.299 54.840 0.287 0.000 0.749 224 L CB -1.420 40.801 42.059 0.270 0.000 0.893 224 L HN 0.554 nan 8.230 nan 0.000 0.432 225 G N 0.463 109.309 108.800 0.076 0.000 2.491 225 G HA2 -0.266 3.697 3.960 0.005 0.000 0.218 225 G HA3 -0.266 3.697 3.960 0.005 0.000 0.218 225 G C 1.503 176.290 174.900 -0.187 0.000 1.180 225 G CA 0.714 45.756 45.100 -0.097 0.000 0.774 225 G HN 0.173 nan 8.290 nan 0.000 0.562 226 I N 0.446 120.855 120.570 -0.268 0.000 2.163 226 I HA -0.128 4.045 4.170 0.005 0.000 0.243 226 I C 2.710 178.807 176.117 -0.034 0.000 1.085 226 I CA 0.947 62.106 61.300 -0.235 0.000 1.347 226 I CB -1.004 36.890 38.000 -0.176 0.000 1.044 226 I HN 0.166 nan 8.210 nan 0.000 0.408 227 L N 0.914 122.176 121.223 0.065 0.000 1.970 227 L HA -0.237 4.106 4.340 0.005 0.000 0.212 227 L C 2.441 179.317 176.870 0.009 0.000 1.071 227 L CA 1.775 56.690 54.840 0.125 0.000 0.751 227 L CB -1.046 41.151 42.059 0.229 0.000 0.889 227 L HN 0.143 nan 8.230 nan 0.000 0.432 228 L N -1.269 119.846 121.223 -0.180 0.000 2.043 228 L HA -0.289 4.054 4.340 0.005 0.000 0.212 228 L C 2.397 179.094 176.870 -0.288 0.000 1.075 228 L CA 2.143 56.660 54.840 -0.539 0.000 0.752 228 L CB -1.142 40.257 42.059 -1.101 0.000 0.891 228 L HN 0.519 nan 8.230 nan 0.000 0.432 229 Y N 0.061 120.190 120.300 -0.285 0.000 2.128 229 Y HA -0.313 4.241 4.550 0.006 0.000 0.284 229 Y C 2.414 178.228 175.900 -0.144 0.000 1.154 229 Y CA 2.117 60.092 58.100 -0.208 0.000 1.149 229 Y CB -0.274 38.032 38.460 -0.257 0.000 0.976 229 Y HN 0.412 nan 8.280 nan 0.000 0.505 230 D N -0.435 120.030 120.400 0.108 0.000 2.104 230 D HA -0.242 4.401 4.640 0.005 0.000 0.194 230 D C 2.157 178.466 176.300 0.015 0.000 0.994 230 D CA 2.050 56.101 54.000 0.085 0.000 0.830 230 D CB -0.150 40.725 40.800 0.125 0.000 0.959 230 D HN 0.388 nan 8.370 nan 0.000 0.452 231 M N -0.220 119.382 119.600 0.004 0.000 2.084 231 M HA -0.165 4.318 4.480 0.005 0.000 0.259 231 M C 2.455 178.752 176.300 -0.005 0.000 1.072 231 M CA 1.704 57.020 55.300 0.026 0.000 1.107 231 M CB -0.564 32.056 32.600 0.033 0.000 1.299 231 M HN 0.134 nan 8.290 nan 0.000 0.413 232 V N -3.266 116.600 119.914 -0.081 0.000 2.667 232 V HA -0.154 3.969 4.120 0.005 0.000 0.252 232 V C 1.868 177.929 176.094 -0.055 0.000 1.065 232 V CA 1.401 63.663 62.300 -0.063 0.000 1.083 232 V CB -1.029 30.712 31.823 -0.136 0.000 0.692 232 V HN 0.566 nan 8.190 nan 0.000 0.468 233 C N 0.697 119.877 119.300 -0.200 0.000 2.674 233 C HA 0.619 5.082 4.460 0.005 0.000 0.276 233 C C 2.143 177.100 174.990 -0.056 0.000 1.300 233 C CA 0.536 59.426 59.018 -0.213 0.000 1.732 233 C CB -0.559 26.763 27.740 -0.696 0.000 2.076 233 C HN 1.020 nan 8.230 nan 0.000 0.548 234 G N 1.232 110.012 108.800 -0.033 0.000 2.141 234 G HA2 -0.152 3.811 3.960 0.005 0.000 0.242 234 G HA3 -0.152 3.811 3.960 0.005 0.000 0.242 234 G C -0.406 174.495 174.900 0.001 0.000 0.982 234 G CA 0.690 45.786 45.100 -0.007 0.000 0.662 234 G HN 0.594 nan 8.290 nan 0.000 0.527 235 D N -1.084 119.336 120.400 0.035 0.000 2.783 235 D HA 0.370 5.014 4.640 0.005 0.000 0.253 235 D C 0.359 176.745 176.300 0.143 0.000 1.206 235 D CA -0.096 53.945 54.000 0.068 0.000 0.740 235 D CB 0.350 41.179 40.800 0.050 0.000 1.313 235 D HN 0.876 nan 8.370 nan 0.000 0.427 236 I N -0.184 120.408 120.570 0.037 0.000 2.779 236 I HA 0.399 4.572 4.170 0.005 0.000 0.285 236 I C -1.460 174.451 176.117 -0.344 0.000 1.134 236 I CA -1.174 60.045 61.300 -0.135 0.000 1.398 236 I CB 0.668 38.481 38.000 -0.312 0.000 1.404 236 I HN 0.238 nan 8.210 nan 0.000 0.587 237 P HA 0.001 nan 4.420 nan 0.000 0.217 237 P C -0.014 176.752 177.300 -0.890 0.000 1.154 237 P CA 1.212 63.441 63.100 -1.451 0.000 0.841 237 P CB 0.030 30.221 31.700 -2.514 0.000 0.788 238 F N -0.491 119.279 119.950 -0.300 0.000 2.450 238 F HA 0.425 4.956 4.527 0.006 0.000 0.332 238 F C 1.660 177.401 175.800 -0.098 0.000 1.093 238 F CA -0.871 57.038 58.000 -0.153 0.000 1.003 238 F CB 1.142 40.095 39.000 -0.079 0.000 1.151 238 F HN -0.193 nan 8.300 nan 0.000 0.474 239 E N 1.398 121.685 120.200 0.145 0.000 2.288 239 E HA 0.142 4.495 4.350 0.005 0.000 0.200 239 E C 0.119 176.771 176.600 0.087 0.000 0.880 239 E CA 0.341 56.790 56.400 0.082 0.000 0.971 239 E CB 0.396 30.125 29.700 0.048 0.000 0.954 239 E HN 0.585 nan 8.360 nan 0.000 0.489 240 R N 0.228 120.775 120.500 0.079 0.000 2.758 240 R HA 0.412 4.755 4.340 0.005 0.000 0.265 240 R C -0.093 176.221 176.300 0.023 0.000 1.016 240 R CA -0.363 55.766 56.100 0.048 0.000 1.040 240 R CB 0.600 30.918 30.300 0.031 0.000 1.152 240 R HN -0.215 nan 8.270 nan 0.000 0.503 241 D N 0.535 120.940 120.400 0.008 0.000 2.104 241 D HA -0.232 4.411 4.640 0.005 0.000 0.194 241 D C 1.750 178.011 176.300 -0.064 0.000 0.994 241 D CA 1.494 55.480 54.000 -0.024 0.000 0.830 241 D CB -0.158 40.630 40.800 -0.019 0.000 0.959 241 D HN 0.648 nan 8.370 nan 0.000 0.452 242 Q N 0.722 120.494 119.800 -0.046 0.000 2.096 242 Q HA -0.249 4.094 4.340 0.005 0.000 0.208 242 Q C 1.720 177.669 176.000 -0.086 0.000 0.993 242 Q CA 1.623 57.393 55.803 -0.054 0.000 0.862 242 Q CB -0.024 28.698 28.738 -0.026 0.000 0.915 242 Q HN 0.433 nan 8.270 nan 0.000 0.416 243 E N 0.034 120.186 120.200 -0.080 0.000 2.072 243 E HA -0.141 4.213 4.350 0.005 0.000 0.191 243 E C 2.195 178.500 176.600 -0.491 0.000 0.985 243 E CA 1.095 57.418 56.400 -0.129 0.000 0.801 243 E CB -0.114 29.622 29.700 0.061 0.000 0.750 243 E HN 0.432 nan 8.360 nan 0.000 0.452 244 I N 1.174 121.460 120.570 -0.474 0.000 2.179 244 I HA -0.258 3.915 4.170 0.005 0.000 0.242 244 I C 2.146 178.027 176.117 -0.393 0.000 1.088 244 I CA 0.971 61.911 61.300 -0.600 0.000 1.357 244 I CB -0.249 37.623 38.000 -0.214 0.000 1.051 244 I HN 0.129 nan 8.210 nan 0.000 0.409 245 L N -1.062 120.005 121.223 -0.260 0.000 2.395 245 L HA 0.016 4.359 4.340 0.005 0.000 0.218 245 L C 1.888 178.671 176.870 -0.146 0.000 1.130 245 L CA 1.334 56.056 54.840 -0.196 0.000 0.826 245 L CB -1.109 40.857 42.059 -0.155 0.000 0.941 245 L HN 0.150 nan 8.230 nan 0.000 0.451 246 E N 0.814 120.920 120.200 -0.155 0.000 2.318 246 E HA 0.244 4.597 4.350 0.005 0.000 0.193 246 E C 1.263 177.812 176.600 -0.086 0.000 0.998 246 E CA 0.522 56.863 56.400 -0.098 0.000 0.859 246 E CB 0.012 29.670 29.700 -0.070 0.000 0.812 246 E HN 0.450 nan 8.360 nan 0.000 0.492 247 A N 2.223 124.931 122.820 -0.187 0.000 2.832 247 A HA -0.275 4.048 4.320 0.005 0.000 0.280 247 A C 0.334 177.964 177.584 0.078 0.000 1.464 247 A CA 1.088 53.075 52.037 -0.084 0.000 0.804 247 A CB -2.289 16.777 19.000 0.110 0.000 1.020 247 A HN 0.415 nan 8.150 nan 0.000 0.563 248 E N -0.191 120.041 120.200 0.054 0.000 2.059 248 E HA 0.395 4.748 4.350 0.005 0.000 0.262 248 E C -0.240 176.456 176.600 0.160 0.000 1.230 248 E CA -0.130 56.321 56.400 0.084 0.000 0.951 248 E CB 0.010 29.772 29.700 0.104 0.000 1.038 248 E HN 0.575 nan 8.360 nan 0.000 0.425 249 L N 5.693 126.859 121.223 -0.096 0.000 2.272 249 L HA 0.324 4.667 4.340 0.005 0.000 0.289 249 L C -0.199 176.345 176.870 -0.544 0.000 1.032 249 L CA -0.651 53.975 54.840 -0.357 0.000 0.810 249 L CB 1.138 42.880 42.059 -0.528 0.000 1.205 249 L HN 0.550 nan 8.230 nan 0.000 0.422 250 H N 4.704 123.567 119.070 -0.345 0.000 2.718 250 H HA 0.284 4.843 4.556 0.005 0.000 0.295 250 H C -0.804 174.392 175.328 -0.221 0.000 1.051 250 H CA -0.508 55.418 56.048 -0.202 0.000 1.260 250 H CB 0.864 30.573 29.762 -0.090 0.000 1.403 250 H HN 0.354 nan 8.280 nan 0.000 0.488 251 F N 3.513 123.507 119.950 0.073 0.000 2.399 251 F HA 0.207 4.737 4.527 0.005 0.000 0.342 251 F C -1.336 174.416 175.800 -0.079 0.000 1.106 251 F CA -1.732 56.254 58.000 -0.022 0.000 1.196 251 F CB 0.334 39.279 39.000 -0.092 0.000 1.163 251 F HN 0.377 nan 8.300 nan 0.000 0.547 252 P HA 0.127 nan 4.420 nan 0.000 0.273 252 P C 0.115 177.311 177.300 -0.172 0.000 1.250 252 P CA -0.221 62.806 63.100 -0.121 0.000 0.793 252 P CB 0.624 32.163 31.700 -0.268 0.000 1.011 253 A N 0.834 123.601 122.820 -0.088 0.000 2.019 253 A HA -0.203 4.120 4.320 0.005 0.000 0.219 253 A C 1.716 179.277 177.584 -0.038 0.000 1.164 253 A CA 1.539 53.560 52.037 -0.026 0.000 0.644 253 A CB -1.357 17.667 19.000 0.039 0.000 0.805 253 A HN 0.800 nan 8.150 nan 0.000 0.449 254 H N -1.638 117.423 119.070 -0.015 0.000 2.548 254 H HA 0.239 4.798 4.556 0.006 0.000 0.265 254 H C -0.147 175.153 175.328 -0.047 0.000 0.969 254 H CA 0.395 56.426 56.048 -0.028 0.000 1.155 254 H CB -0.787 28.959 29.762 -0.027 0.000 1.394 254 H HN 0.150 nan 8.280 nan 0.000 0.570 255 V N 3.931 123.680 119.914 -0.275 0.000 2.439 255 V HA 0.009 4.132 4.120 0.005 0.000 0.271 255 V C 0.719 176.705 176.094 -0.180 0.000 1.040 255 V CA -0.225 61.934 62.300 -0.235 0.000 1.002 255 V CB 0.597 32.189 31.823 -0.385 0.000 1.000 255 V HN 0.513 nan 8.190 nan 0.000 0.477 256 S N 5.774 121.428 115.700 -0.077 0.000 2.552 256 S HA 0.089 4.563 4.470 0.005 0.000 0.289 256 S C -1.523 173.004 174.600 -0.121 0.000 1.304 256 S CA -0.711 57.465 58.200 -0.039 0.000 1.063 256 S CB 0.508 63.751 63.200 0.071 0.000 0.848 256 S HN 0.569 nan 8.310 nan 0.000 0.499 257 P HA -0.178 nan 4.420 nan 0.000 0.218 257 P C 1.130 178.364 177.300 -0.111 0.000 1.152 257 P CA 1.404 64.429 63.100 -0.124 0.000 0.857 257 P CB 0.009 31.672 31.700 -0.062 0.000 0.787 258 D N -1.505 118.887 120.400 -0.013 0.000 2.104 258 D HA -0.170 4.473 4.640 0.005 0.000 0.194 258 D C 2.038 178.341 176.300 0.003 0.000 0.994 258 D CA 0.921 54.968 54.000 0.078 0.000 0.830 258 D CB -0.913 40.016 40.800 0.215 0.000 0.959 258 D HN 0.089 nan 8.370 nan 0.000 0.452 259 C N -0.020 119.211 119.300 -0.115 0.000 2.455 259 C HA -0.185 4.278 4.460 0.005 0.000 0.281 259 C C 3.163 177.762 174.990 -0.651 0.000 1.237 259 C CA 1.021 59.602 59.018 -0.728 0.000 1.726 259 C CB -1.224 26.179 27.740 -0.561 0.000 2.068 259 C HN 0.519 nan 8.230 nan 0.000 0.466 260 C N 1.295 120.183 119.300 -0.685 0.000 2.369 260 C HA -0.224 4.239 4.460 0.005 0.000 0.273 260 C C 3.083 177.796 174.990 -0.463 0.000 1.172 260 C CA 1.861 60.287 59.018 -0.987 0.000 1.791 260 C CB -1.736 25.305 27.740 -1.164 0.000 2.086 260 C HN 0.799 nan 8.230 nan 0.000 0.459 261 A N -0.180 122.467 122.820 -0.290 0.000 1.903 261 A HA -0.233 4.090 4.320 0.005 0.000 0.219 261 A C 2.045 179.569 177.584 -0.100 0.000 1.191 261 A CA 2.326 54.286 52.037 -0.129 0.000 0.638 261 A CB -0.746 18.211 19.000 -0.072 0.000 0.823 261 A HN 0.566 nan 8.150 nan 0.000 0.451 262 L N -0.233 120.890 121.223 -0.167 0.000 2.027 262 L HA -0.049 4.294 4.340 0.005 0.000 0.206 262 L C 2.242 179.042 176.870 -0.117 0.000 1.074 262 L CA 1.643 56.407 54.840 -0.126 0.000 0.745 262 L CB -0.546 41.398 42.059 -0.191 0.000 0.898 262 L HN 0.444 nan 8.230 nan 0.000 0.433 263 I N -0.482 119.973 120.570 -0.192 0.000 2.151 263 I HA -0.364 3.809 4.170 0.005 0.000 0.243 263 I C 2.754 178.893 176.117 0.037 0.000 1.080 263 I CA 1.627 62.886 61.300 -0.070 0.000 1.339 263 I CB -0.335 37.709 38.000 0.074 0.000 1.039 263 I HN 0.298 nan 8.210 nan 0.000 0.409 264 R N 0.272 120.829 120.500 0.095 0.000 2.115 264 R HA -0.103 4.240 4.340 0.005 0.000 0.230 264 R C 2.492 178.840 176.300 0.080 0.000 1.111 264 R CA 0.958 57.131 56.100 0.122 0.000 0.976 264 R CB -0.044 30.343 30.300 0.144 0.000 0.870 264 R HN 0.310 nan 8.270 nan 0.000 0.445 265 R N -0.500 120.031 120.500 0.052 0.000 2.073 265 R HA -0.141 4.203 4.340 0.005 0.000 0.234 265 R C 2.323 178.675 176.300 0.087 0.000 1.134 265 R CA 1.610 57.749 56.100 0.064 0.000 0.952 265 R CB -0.486 29.845 30.300 0.052 0.000 0.850 265 R HN 0.317 nan 8.270 nan 0.000 0.433 266 C N 0.477 119.819 119.300 0.070 0.000 2.457 266 C HA 0.055 4.519 4.460 0.005 0.000 0.278 266 C C 1.789 176.841 174.990 0.104 0.000 1.309 266 C CA 0.142 59.215 59.018 0.092 0.000 1.735 266 C CB -0.483 27.297 27.740 0.066 0.000 1.992 266 C HN 0.333 nan 8.230 nan 0.000 0.493 267 L N 1.594 122.832 121.223 0.025 0.000 2.934 267 L HA 0.299 4.642 4.340 0.005 0.000 0.233 267 L C 0.653 177.675 176.870 0.253 0.000 1.358 267 L CA -0.299 54.543 54.840 0.003 0.000 1.233 267 L CB -0.796 41.135 42.059 -0.212 0.000 1.594 267 L HN 0.182 nan 8.230 nan 0.000 0.439 268 A N 0.601 123.590 122.820 0.282 0.000 2.362 268 A HA 0.445 4.768 4.320 0.005 0.000 0.276 268 A C -1.507 176.237 177.584 0.267 0.000 1.153 268 A CA -1.222 50.950 52.037 0.225 0.000 0.813 268 A CB 0.553 19.650 19.000 0.162 0.000 1.081 268 A HN 0.161 nan 8.150 nan 0.000 0.507 269 P HA -0.084 nan 4.420 nan 0.000 0.215 269 P C 0.781 178.102 177.300 0.036 0.000 1.157 269 P CA 2.248 65.393 63.100 0.076 0.000 0.874 269 P CB -0.046 31.669 31.700 0.025 0.000 0.790 270 K N 0.344 120.776 120.400 0.054 0.000 2.383 270 K HA 0.156 4.479 4.320 0.005 0.000 0.286 270 K C -1.995 174.651 176.600 0.077 0.000 1.051 270 K CA -1.131 55.185 56.287 0.047 0.000 0.974 270 K CB -1.362 31.164 32.500 0.043 0.000 0.968 270 K HN 0.092 nan 8.250 nan 0.000 0.475 271 P HA -0.287 nan 4.420 nan 0.000 0.215 271 P C 1.840 179.203 177.300 0.105 0.000 1.157 271 P CA 2.126 65.292 63.100 0.109 0.000 0.874 271 P CB 0.235 32.009 31.700 0.124 0.000 0.790 272 S N -0.862 114.886 115.700 0.079 0.000 2.374 272 S HA -0.199 4.274 4.470 0.005 0.000 0.227 272 S C 2.017 176.658 174.600 0.068 0.000 1.037 272 S CA 2.023 60.261 58.200 0.063 0.000 1.024 272 S CB -1.756 61.471 63.200 0.045 0.000 0.861 272 S HN 0.096 nan 8.310 nan 0.000 0.456 273 S N 1.929 117.672 115.700 0.072 0.000 2.400 273 S HA -0.030 4.444 4.470 0.005 0.000 0.232 273 S C 1.025 175.677 174.600 0.087 0.000 1.025 273 S CA 0.799 59.043 58.200 0.073 0.000 0.993 273 S CB -0.422 62.823 63.200 0.076 0.000 0.808 273 S HN 0.572 nan 8.310 nan 0.000 0.478 274 R N 2.084 122.650 120.500 0.109 0.000 2.594 274 R HA 0.230 4.573 4.340 0.005 0.000 0.272 274 R C -2.290 174.073 176.300 0.105 0.000 1.074 274 R CA -1.389 54.787 56.100 0.126 0.000 1.105 274 R CB -0.131 30.270 30.300 0.168 0.000 1.008 274 R HN 0.223 nan 8.270 nan 0.000 0.472 275 P HA 0.028 nan 4.420 nan 0.000 0.275 275 P C -0.699 176.652 177.300 0.085 0.000 1.266 275 P CA -0.447 62.703 63.100 0.084 0.000 0.793 275 P CB 0.898 32.648 31.700 0.083 0.000 1.074 276 S N -0.693 115.048 115.700 0.068 0.000 2.690 276 S HA 0.278 4.751 4.470 0.005 0.000 0.291 276 S C 1.555 176.180 174.600 0.040 0.000 1.138 276 S CA -0.822 57.413 58.200 0.058 0.000 1.013 276 S CB 0.296 63.525 63.200 0.050 0.000 1.053 276 S HN 0.323 nan 8.310 nan 0.000 0.539 277 L N 0.686 121.918 121.223 0.014 0.000 2.013 277 L HA -0.174 4.169 4.340 0.005 0.000 0.212 277 L C 2.632 179.498 176.870 -0.008 0.000 1.073 277 L CA 1.892 56.718 54.840 -0.023 0.000 0.753 277 L CB -0.929 41.084 42.059 -0.078 0.000 0.890 277 L HN 0.701 nan 8.230 nan 0.000 0.432 278 E N 0.186 120.389 120.200 0.004 0.000 2.118 278 E HA -0.211 4.142 4.350 0.005 0.000 0.195 278 E C 2.047 178.663 176.600 0.026 0.000 0.992 278 E CA 1.190 57.597 56.400 0.013 0.000 0.804 278 E CB -0.174 29.537 29.700 0.018 0.000 0.741 278 E HN 0.521 nan 8.360 nan 0.000 0.458 279 E N -0.061 120.160 120.200 0.036 0.000 2.158 279 E HA -0.044 4.309 4.350 0.005 0.000 0.191 279 E C 2.041 178.680 176.600 0.065 0.000 0.982 279 E CA 0.484 56.913 56.400 0.048 0.000 0.823 279 E CB -0.080 29.651 29.700 0.051 0.000 0.766 279 E HN 0.277 nan 8.360 nan 0.000 0.468 280 I N 1.164 121.774 120.570 0.067 0.000 2.286 280 I HA -0.271 3.902 4.170 0.005 0.000 0.248 280 I C 2.291 178.473 176.117 0.109 0.000 1.115 280 I CA 0.998 62.359 61.300 0.102 0.000 1.392 280 I CB -0.120 37.933 38.000 0.089 0.000 1.065 280 I HN 0.120 nan 8.210 nan 0.000 0.418 281 L N 0.046 121.305 121.223 0.061 0.000 2.109 281 L HA -0.159 4.184 4.340 0.005 0.000 0.207 281 L C 2.415 179.324 176.870 0.064 0.000 1.086 281 L CA 1.100 55.973 54.840 0.055 0.000 0.760 281 L CB -0.321 41.750 42.059 0.019 0.000 0.910 281 L HN 0.287 nan 8.230 nan 0.000 0.437 282 L N -1.046 120.211 121.223 0.057 0.000 2.201 282 L HA -0.114 4.229 4.340 0.005 0.000 0.212 282 L C 1.054 177.968 176.870 0.073 0.000 1.105 282 L CA 0.221 55.093 54.840 0.053 0.000 0.775 282 L CB -0.701 41.384 42.059 0.043 0.000 0.913 282 L HN 0.299 nan 8.230 nan 0.000 0.440 283 D N 1.355 121.817 120.400 0.102 0.000 2.658 283 D HA -0.085 4.559 4.640 0.005 0.000 0.230 283 D C -1.535 174.850 176.300 0.141 0.000 1.118 283 D CA -0.904 53.173 54.000 0.128 0.000 0.848 283 D CB 1.525 42.428 40.800 0.173 0.000 1.160 283 D HN -0.067 nan 8.370 nan 0.000 0.497 284 P HA -0.160 nan 4.420 nan 0.000 0.218 284 P C 1.130 178.504 177.300 0.123 0.000 1.150 284 P CA 1.131 64.287 63.100 0.093 0.000 0.841 284 P CB -0.053 31.694 31.700 0.079 0.000 0.784 285 W N -0.861 120.436 121.300 -0.004 0.000 2.409 285 W HA -0.105 4.559 4.660 0.008 0.000 0.299 285 W C 1.978 178.500 176.519 0.006 0.000 1.203 285 W CA 1.212 58.550 57.345 -0.013 0.000 1.298 285 W CB -0.559 28.886 29.460 -0.026 0.000 1.127 285 W HN -0.217 nan 8.180 nan 0.000 0.528 286 M N 0.705 120.462 119.600 0.262 0.000 2.279 286 M HA -0.121 4.362 4.480 0.005 0.000 0.264 286 M C 1.114 177.366 176.300 -0.080 0.000 1.062 286 M CA 1.364 56.731 55.300 0.111 0.000 1.099 286 M CB -1.606 31.128 32.600 0.223 0.000 1.394 286 M HN 0.002 nan 8.290 nan 0.000 0.426 287 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 287 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 287 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 287 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 287 Q HN 0.000 nan 8.270 nan 0.000 0.481