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 3byx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQX XPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 L N 2.191 123.503 121.223 0.148 0.000 2.189 2 L HA -0.097 4.247 4.340 0.007 0.000 0.214 2 L C 1.615 178.687 176.870 0.337 0.000 1.097 2 L CA 2.630 57.598 54.840 0.214 0.000 0.764 2 L CB -0.297 41.868 42.059 0.178 0.000 0.900 2 L HN 0.817 nan 8.230 nan 0.000 0.436 3 E N -2.127 118.233 120.200 0.267 0.000 2.463 3 E HA -0.120 4.234 4.350 0.007 0.000 0.193 3 E C 1.683 178.487 176.600 0.339 0.000 1.041 3 E CA -0.009 56.593 56.400 0.337 0.000 0.879 3 E CB -0.056 29.759 29.700 0.192 0.000 0.997 3 E HN 0.426 nan 8.360 nan 0.000 0.478 4 Q N 2.070 122.013 119.800 0.238 0.000 2.061 4 Q HA -0.098 4.247 4.340 0.007 0.000 0.204 4 Q C -0.744 175.354 176.000 0.163 0.000 0.984 4 Q CA 2.189 58.090 55.803 0.164 0.000 0.846 4 Q CB -1.084 27.713 28.738 0.100 0.000 0.902 4 Q HN 0.298 nan 8.270 nan 0.000 0.421 5 P HA -0.178 nan 4.420 nan 0.000 0.217 5 P C 0.724 178.150 177.300 0.209 0.000 1.148 5 P CA 1.246 64.402 63.100 0.093 0.000 0.828 5 P CB -0.324 31.286 31.700 -0.150 0.000 0.783 6 Y N 0.470 120.938 120.300 0.281 0.000 2.145 6 Y HA -0.178 4.376 4.550 0.006 0.000 0.286 6 Y C 2.115 178.071 175.900 0.094 0.000 1.145 6 Y CA 1.540 59.768 58.100 0.213 0.000 1.148 6 Y CB -1.048 37.551 38.460 0.231 0.000 0.981 6 Y HN -0.213 nan 8.280 nan 0.000 0.507 7 L N -0.141 121.144 121.223 0.104 0.000 2.093 7 L HA -0.212 4.132 4.340 0.007 0.000 0.208 7 L C 2.089 178.905 176.870 -0.090 0.000 1.085 7 L CA 1.392 56.223 54.840 -0.016 0.000 0.755 7 L CB -0.619 41.497 42.059 0.095 0.000 0.904 7 L HN 0.213 nan 8.230 nan 0.000 0.435 8 D N 0.179 120.555 120.400 -0.039 0.000 2.144 8 D HA -0.192 4.452 4.640 0.007 0.000 0.199 8 D C 2.093 178.316 176.300 -0.129 0.000 0.984 8 D CA 1.121 55.090 54.000 -0.052 0.000 0.834 8 D CB -0.188 40.613 40.800 0.002 0.000 0.955 8 D HN 0.182 nan 8.370 nan 0.000 0.465 9 L N 1.276 122.371 121.223 -0.213 0.000 1.994 9 L HA -0.114 4.230 4.340 0.007 0.000 0.208 9 L C 2.226 178.853 176.870 -0.404 0.000 1.071 9 L CA 2.095 56.684 54.840 -0.419 0.000 0.745 9 L CB -0.988 40.730 42.059 -0.568 0.000 0.892 9 L HN -0.010 nan 8.230 nan 0.000 0.431 10 A N -0.010 122.542 122.820 -0.446 0.000 1.869 10 A HA -0.347 3.977 4.320 0.007 0.000 0.218 10 A C 2.496 179.962 177.584 -0.196 0.000 1.203 10 A CA 2.575 54.419 52.037 -0.323 0.000 0.638 10 A CB -0.959 17.846 19.000 -0.326 0.000 0.831 10 A HN 0.601 nan 8.150 nan 0.000 0.450 11 K N -0.204 120.099 120.400 -0.161 0.000 2.103 11 K HA -0.218 4.106 4.320 0.007 0.000 0.207 11 K C 2.155 178.696 176.600 -0.099 0.000 1.048 11 K CA 1.908 58.131 56.287 -0.106 0.000 0.930 11 K CB -0.229 32.226 32.500 -0.075 0.000 0.716 11 K HN 0.477 nan 8.250 nan 0.000 0.444 12 K N 0.516 120.848 120.400 -0.113 0.000 2.026 12 K HA -0.096 4.228 4.320 0.007 0.000 0.208 12 K C 1.911 178.461 176.600 -0.083 0.000 1.048 12 K CA 1.440 57.677 56.287 -0.084 0.000 0.929 12 K CB 0.069 32.518 32.500 -0.085 0.000 0.713 12 K HN 0.038 nan 8.250 nan 0.000 0.439 13 V N 1.665 121.504 119.914 -0.125 0.000 2.626 13 V HA -0.209 3.915 4.120 0.007 0.000 0.252 13 V C 2.262 178.315 176.094 -0.068 0.000 1.067 13 V CA 0.862 63.117 62.300 -0.076 0.000 1.081 13 V CB -0.313 31.450 31.823 -0.102 0.000 0.686 13 V HN 0.296 nan 8.190 nan 0.000 0.468 14 L N 0.321 121.479 121.223 -0.108 0.000 1.988 14 L HA -0.120 4.224 4.340 0.007 0.000 0.207 14 L C 2.208 178.991 176.870 -0.145 0.000 1.071 14 L CA 2.117 56.868 54.840 -0.148 0.000 0.744 14 L CB -1.253 40.732 42.059 -0.123 0.000 0.893 14 L HN 0.341 nan 8.230 nan 0.000 0.433 15 D N -0.637 119.706 120.400 -0.095 0.000 2.110 15 D HA -0.126 4.518 4.640 0.007 0.000 0.202 15 D C 1.837 178.105 176.300 -0.054 0.000 0.975 15 D CA 1.309 55.264 54.000 -0.074 0.000 0.839 15 D CB -0.071 40.698 40.800 -0.052 0.000 0.996 15 D HN 0.521 nan 8.370 nan 0.000 0.464 16 E N 0.865 121.054 120.200 -0.019 0.000 2.501 16 E HA 0.165 4.519 4.350 0.007 0.000 0.201 16 E C 0.786 177.446 176.600 0.100 0.000 1.016 16 E CA -0.263 56.152 56.400 0.026 0.000 0.920 16 E CB 0.157 29.889 29.700 0.053 0.000 1.023 16 E HN 0.010 nan 8.360 nan 0.000 0.474 17 G N 0.780 109.635 108.800 0.091 0.000 2.483 17 G HA2 0.204 4.168 3.960 0.007 0.000 0.248 17 G HA3 0.204 4.168 3.960 0.007 0.000 0.248 17 G C -1.057 173.996 174.900 0.255 0.000 1.248 17 G CA -0.263 44.956 45.100 0.198 0.000 0.838 17 G HN 0.201 nan 8.290 nan 0.000 0.566 18 H N -0.370 118.798 119.070 0.163 0.000 2.499 18 H HA 0.353 4.913 4.556 0.007 0.000 0.340 18 H C -0.480 174.877 175.328 0.049 0.000 1.148 18 H CA -0.674 55.466 56.048 0.152 0.000 1.215 18 H CB 1.581 31.392 29.762 0.081 0.000 1.529 18 H HN 0.444 nan 8.280 nan 0.000 0.510 19 F N 2.525 122.425 119.950 -0.084 0.000 2.578 19 F HA 0.159 4.690 4.527 0.007 0.000 0.381 19 F C 0.104 175.797 175.800 -0.178 0.000 1.069 19 F CA 0.336 58.113 58.000 -0.372 0.000 1.231 19 F CB 0.100 38.857 39.000 -0.405 0.000 1.086 19 F HN 0.313 nan 8.300 nan 0.000 0.564 20 K N 8.405 128.232 120.400 -0.956 0.000 2.507 20 K HA 0.439 4.763 4.320 0.007 0.000 0.252 20 K C -2.702 173.372 176.600 -0.878 0.000 0.943 20 K CA -2.302 53.597 56.287 -0.647 0.000 0.808 20 K CB 1.737 34.014 32.500 -0.371 0.000 1.142 20 K HN 0.273 nan 8.250 nan 0.000 0.426 21 P HA -0.082 nan 4.420 nan 0.000 0.267 21 P C -1.200 175.944 177.300 -0.260 0.000 1.201 21 P CA 0.298 63.230 63.100 -0.280 0.000 0.775 21 P CB 0.499 32.160 31.700 -0.065 0.000 0.854 22 D N 0.606 120.897 120.400 -0.181 0.000 2.592 22 D HA 0.181 4.825 4.640 0.007 0.000 0.263 22 D C 0.606 176.808 176.300 -0.164 0.000 1.132 22 D CA -0.829 53.066 54.000 -0.176 0.000 0.996 22 D CB 1.270 41.941 40.800 -0.214 0.000 1.442 22 D HN 0.216 nan 8.370 nan 0.000 0.486 23 R N -0.419 119.982 120.500 -0.164 0.000 2.127 23 R HA -0.132 4.212 4.340 0.007 0.000 0.238 23 R C 1.686 177.707 176.300 -0.464 0.000 1.134 23 R CA 2.255 58.220 56.100 -0.224 0.000 0.975 23 R CB -0.470 29.775 30.300 -0.093 0.000 0.865 23 R HN 0.629 nan 8.270 nan 0.000 0.447 24 T N -2.731 111.620 114.554 -0.338 0.000 3.107 24 T HA 0.039 4.393 4.350 0.007 0.000 0.249 24 T C 0.133 174.629 174.700 -0.341 0.000 1.096 24 T CA 0.250 62.135 62.100 -0.358 0.000 1.012 24 T CB -0.110 68.650 68.868 -0.180 0.000 0.977 24 T HN 0.501 nan 8.240 nan 0.000 0.527 25 H N 0.253 119.293 119.070 -0.050 0.000 3.080 25 H HA -0.129 4.431 4.556 0.007 0.000 0.254 25 H C 0.073 175.389 175.328 -0.020 0.000 1.179 25 H CA 1.044 57.068 56.048 -0.041 0.000 1.144 25 H CB -2.811 26.914 29.762 -0.062 0.000 1.261 25 H HN 0.515 nan 8.280 nan 0.000 0.333 26 T N 0.083 114.675 114.554 0.063 0.000 2.828 26 T HA 0.477 4.831 4.350 0.007 0.000 0.290 26 T C 1.437 176.205 174.700 0.113 0.000 1.019 26 T CA 0.116 62.271 62.100 0.091 0.000 1.031 26 T CB 1.706 70.643 68.868 0.115 0.000 1.001 26 T HN 0.480 nan 8.240 nan 0.000 0.531 27 G N 0.522 109.406 108.800 0.140 0.000 2.476 27 G HA2 0.557 4.522 3.960 0.007 0.000 0.286 27 G HA3 0.557 4.522 3.960 0.007 0.000 0.286 27 G C -0.165 174.657 174.900 -0.131 0.000 1.177 27 G CA -0.619 44.509 45.100 0.047 0.000 0.870 27 G HN 0.900 nan 8.290 nan 0.000 0.528 28 T N -2.024 112.208 114.554 -0.537 0.000 2.916 28 T HA 0.621 4.975 4.350 0.007 0.000 0.292 28 T C -1.270 173.120 174.700 -0.516 0.000 1.055 28 T CA -0.776 61.067 62.100 -0.428 0.000 1.009 28 T CB 1.662 70.198 68.868 -0.553 0.000 1.118 28 T HN 0.354 nan 8.240 nan 0.000 0.497 29 Y N 0.701 120.932 120.300 -0.116 0.000 2.341 29 Y HA 0.664 5.219 4.550 0.008 0.000 0.337 29 Y C 0.695 176.567 175.900 -0.047 0.000 1.014 29 Y CA -0.407 57.667 58.100 -0.044 0.000 1.111 29 Y CB 2.144 40.613 38.460 0.015 0.000 1.194 29 Y HN 0.913 nan 8.280 nan 0.000 0.462 30 S N 4.893 120.644 115.700 0.085 0.000 2.549 30 S HA 0.857 5.332 4.470 0.007 0.000 0.280 30 S C -1.165 173.491 174.600 0.094 0.000 1.109 30 S CA -0.636 57.597 58.200 0.055 0.000 0.905 30 S CB 0.677 63.856 63.200 -0.035 0.000 1.081 30 S HN 0.632 nan 8.310 nan 0.000 0.477 31 I N 0.467 121.082 120.570 0.075 0.000 2.730 31 I HA 0.757 4.931 4.170 0.007 0.000 0.298 31 I C -1.710 174.513 176.117 0.176 0.000 1.089 31 I CA -1.067 60.293 61.300 0.101 0.000 1.041 31 I CB 1.942 39.972 38.000 0.049 0.000 1.235 31 I HN 0.592 nan 8.210 nan 0.000 0.423 32 F N 4.172 124.137 119.950 0.025 0.000 2.426 32 F HA 0.782 5.314 4.527 0.008 0.000 0.348 32 F C 0.405 176.250 175.800 0.075 0.000 1.124 32 F CA -0.235 57.792 58.000 0.046 0.000 1.008 32 F CB 1.267 40.283 39.000 0.028 0.000 1.139 32 F HN 0.957 nan 8.300 nan 0.000 0.452 33 G N 4.164 112.728 108.800 -0.394 0.000 3.405 33 G HA2 0.037 4.001 3.960 0.007 0.000 0.676 33 G HA3 0.037 4.001 3.960 0.007 0.000 0.676 33 G C -1.597 173.299 174.900 -0.006 0.000 1.039 33 G CA -0.300 44.610 45.100 -0.316 0.000 0.855 33 G HN 1.247 nan 8.290 nan 0.000 0.443 34 H N 0.661 119.718 119.070 -0.022 0.000 3.037 34 H HA 0.788 5.349 4.556 0.007 0.000 0.355 34 H C -0.728 174.686 175.328 0.143 0.000 1.263 34 H CA -0.448 55.632 56.048 0.052 0.000 1.129 34 H CB 2.111 31.878 29.762 0.009 0.000 1.861 34 H HN 0.678 nan 8.280 nan 0.000 0.546 35 Q N 4.019 123.588 119.800 -0.384 0.000 2.263 35 Q HA 0.414 4.758 4.340 0.007 0.000 0.262 35 Q C -1.678 174.196 176.000 -0.209 0.000 0.984 35 Q CA -0.713 54.990 55.803 -0.168 0.000 0.813 35 Q CB 1.495 30.122 28.738 -0.186 0.000 1.299 35 Q HN 0.657 nan 8.270 nan 0.000 0.428 36 M N 2.646 122.226 119.600 -0.034 0.000 2.508 36 M HA 0.627 5.112 4.480 0.007 0.000 0.327 36 M C -0.701 175.384 176.300 -0.359 0.000 1.160 36 M CA -0.632 54.573 55.300 -0.159 0.000 0.980 36 M CB 2.211 34.812 32.600 0.001 0.000 1.693 36 M HN 0.400 nan 8.290 nan 0.000 0.452 37 R N 1.306 121.487 120.500 -0.532 0.000 2.670 37 R HA 0.700 5.044 4.340 0.007 0.000 0.289 37 R C -1.743 174.136 176.300 -0.702 0.000 0.965 37 R CA -0.528 55.299 56.100 -0.455 0.000 0.899 37 R CB 1.865 32.015 30.300 -0.249 0.000 1.173 37 R HN 0.474 nan 8.270 nan 0.000 0.456 38 F N 0.731 120.698 119.950 0.029 0.000 2.499 38 F HA 0.171 4.702 4.527 0.007 0.000 0.333 38 F C 0.130 175.977 175.800 0.078 0.000 1.138 38 F CA -1.043 57.007 58.000 0.083 0.000 0.945 38 F CB 1.527 40.618 39.000 0.151 0.000 1.181 38 F HN 0.346 nan 8.300 nan 0.000 0.435 39 D N 4.194 124.707 120.400 0.187 0.000 2.342 39 D HA 0.114 4.759 4.640 0.007 0.000 0.260 39 D C 0.911 177.311 176.300 0.166 0.000 1.278 39 D CA 0.367 54.451 54.000 0.139 0.000 0.910 39 D CB 0.883 41.739 40.800 0.094 0.000 1.079 39 D HN 0.593 nan 8.370 nan 0.000 0.496 40 L N 2.922 124.237 121.223 0.153 0.000 2.395 40 L HA -0.109 4.236 4.340 0.007 0.000 0.218 40 L C 2.461 179.429 176.870 0.163 0.000 1.130 40 L CA 0.511 55.450 54.840 0.164 0.000 0.826 40 L CB -0.382 41.724 42.059 0.078 0.000 0.941 40 L HN 0.383 nan 8.230 nan 0.000 0.451 41 S N -0.004 115.766 115.700 0.117 0.000 2.400 41 S HA -0.195 4.280 4.470 0.007 0.000 0.232 41 S C 1.828 176.499 174.600 0.118 0.000 1.025 41 S CA 0.916 59.183 58.200 0.111 0.000 0.993 41 S CB -0.248 63.002 63.200 0.083 0.000 0.808 41 S HN 0.394 nan 8.310 nan 0.000 0.478 42 K N 1.516 121.988 120.400 0.120 0.000 2.525 42 K HA 0.280 4.605 4.320 0.007 0.000 0.192 42 K C 1.041 177.712 176.600 0.118 0.000 1.029 42 K CA 0.512 56.865 56.287 0.110 0.000 1.029 42 K CB -0.127 32.437 32.500 0.105 0.000 0.814 42 K HN 0.625 nan 8.250 nan 0.000 0.503 43 G N 0.947 109.836 108.800 0.148 0.000 2.343 43 G HA2 -0.115 3.850 3.960 0.007 0.000 0.465 43 G HA3 -0.115 3.850 3.960 0.007 0.000 0.465 43 G C -1.873 173.139 174.900 0.187 0.000 1.282 43 G CA -1.036 44.155 45.100 0.151 0.000 0.996 43 G HN 0.065 nan 8.290 nan 0.000 0.521 44 F N 2.655 122.593 119.950 -0.020 0.000 2.415 44 F HA 0.657 5.188 4.527 0.007 0.000 0.348 44 F C -1.520 174.210 175.800 -0.116 0.000 1.119 44 F CA -2.444 55.501 58.000 -0.091 0.000 1.069 44 F CB 2.228 41.071 39.000 -0.263 0.000 1.124 44 F HN 0.201 nan 8.300 nan 0.000 0.472 45 P HA 0.050 nan 4.420 nan 0.000 0.225 45 P C -0.563 176.388 177.300 -0.582 0.000 1.768 45 P CA 0.382 63.102 63.100 -0.633 0.000 0.943 45 P CB -0.150 31.067 31.700 -0.805 0.000 1.936 46 L N 2.042 123.070 121.223 -0.326 0.000 2.260 46 L HA 0.274 4.618 4.340 0.007 0.000 0.289 46 L C 0.649 177.504 176.870 -0.024 0.000 1.057 46 L CA -0.946 53.762 54.840 -0.220 0.000 0.811 46 L CB 0.850 42.662 42.059 -0.412 0.000 1.184 46 L HN 0.044 nan 8.230 nan 0.000 0.429 47 L N 3.899 125.089 121.223 -0.056 0.000 2.540 47 L HA -0.041 4.303 4.340 0.007 0.000 0.276 47 L C 1.658 178.660 176.870 0.219 0.000 1.212 47 L CA 0.108 54.961 54.840 0.020 0.000 0.893 47 L CB 0.516 42.505 42.059 -0.116 0.000 1.138 47 L HN 0.695 nan 8.230 nan 0.000 0.491 48 T N -3.785 110.877 114.554 0.180 0.000 3.051 48 T HA -0.074 4.281 4.350 0.007 0.000 0.255 48 T C 1.447 176.262 174.700 0.191 0.000 1.085 48 T CA 0.614 62.806 62.100 0.152 0.000 1.109 48 T CB -0.187 68.763 68.868 0.135 0.000 0.921 48 T HN 0.753 nan 8.240 nan 0.000 0.488 49 T N -1.172 113.448 114.554 0.111 0.000 3.148 49 T HA 0.279 4.633 4.350 0.007 0.000 0.253 49 T C 0.409 175.111 174.700 0.003 0.000 1.134 49 T CA -0.198 61.876 62.100 -0.045 0.000 1.051 49 T CB -0.093 68.702 68.868 -0.123 0.000 0.959 49 T HN 0.359 nan 8.240 nan 0.000 0.525 50 K N 1.126 121.574 120.400 0.081 0.000 2.571 50 K HA 0.210 4.534 4.320 0.007 0.000 0.252 50 K C -1.375 175.289 176.600 0.106 0.000 0.956 50 K CA -0.557 55.783 56.287 0.088 0.000 0.822 50 K CB 2.101 34.623 32.500 0.037 0.000 1.286 50 K HN 0.061 nan 8.250 nan 0.000 0.439 51 K N 3.384 123.858 120.400 0.122 0.000 2.447 51 K HA 0.114 4.438 4.320 0.007 0.000 0.281 51 K C -0.897 175.790 176.600 0.145 0.000 1.031 51 K CA 0.038 56.422 56.287 0.160 0.000 1.019 51 K CB 0.475 33.048 32.500 0.122 0.000 0.918 51 K HN 0.274 nan 8.250 nan 0.000 0.476 52 V N 7.356 127.376 119.914 0.176 0.000 2.407 52 V HA 0.256 4.380 4.120 0.007 0.000 0.291 52 V C -2.344 173.690 176.094 -0.101 0.000 1.018 52 V CA -2.130 60.106 62.300 -0.107 0.000 0.842 52 V CB 1.394 33.028 31.823 -0.315 0.000 0.996 52 V HN 0.778 nan 8.190 nan 0.000 0.426 53 P HA 0.165 nan 4.420 nan 0.000 0.274 53 P C 0.360 177.618 177.300 -0.070 0.000 1.291 53 P CA -0.125 62.974 63.100 -0.002 0.000 0.815 53 P CB 0.272 32.010 31.700 0.062 0.000 0.897 54 F N 3.993 123.808 119.950 -0.226 0.000 2.234 54 F HA -0.036 4.497 4.527 0.008 0.000 0.299 54 F C 2.167 177.861 175.800 -0.176 0.000 1.087 54 F CA 1.963 59.804 58.000 -0.265 0.000 1.340 54 F CB -0.819 37.983 39.000 -0.331 0.000 1.031 54 F HN 0.337 nan 8.300 nan 0.000 0.500 55 G N 0.655 109.390 108.800 -0.108 0.000 2.476 55 G HA2 -0.292 3.672 3.960 0.007 0.000 0.218 55 G HA3 -0.292 3.672 3.960 0.007 0.000 0.218 55 G C 1.642 176.439 174.900 -0.171 0.000 1.164 55 G CA 1.170 46.182 45.100 -0.147 0.000 0.768 55 G HN 0.313 nan 8.290 nan 0.000 0.560 56 L N 0.721 121.888 121.223 -0.093 0.000 2.017 56 L HA -0.035 4.309 4.340 0.007 0.000 0.208 56 L C 2.867 179.687 176.870 -0.083 0.000 1.073 56 L CA 0.835 55.658 54.840 -0.028 0.000 0.745 56 L CB -0.756 41.384 42.059 0.136 0.000 0.894 56 L HN 0.115 nan 8.230 nan 0.000 0.432 57 I N 0.336 120.790 120.570 -0.193 0.000 2.069 57 I HA -0.345 3.830 4.170 0.007 0.000 0.237 57 I C 2.425 178.343 176.117 -0.332 0.000 1.053 57 I CA 1.758 62.917 61.300 -0.236 0.000 1.311 57 I CB -1.512 36.308 38.000 -0.300 0.000 1.030 57 I HN 0.431 nan 8.210 nan 0.000 0.398 58 K N 1.067 121.132 120.400 -0.558 0.000 2.147 58 K HA -0.124 4.200 4.320 0.007 0.000 0.205 58 K C 2.060 178.486 176.600 -0.289 0.000 1.049 58 K CA 1.798 57.793 56.287 -0.486 0.000 0.936 58 K CB -0.586 31.534 32.500 -0.633 0.000 0.722 58 K HN 0.434 nan 8.250 nan 0.000 0.446 59 S N 1.058 116.603 115.700 -0.257 0.000 2.395 59 S HA -0.128 4.346 4.470 0.007 0.000 0.225 59 S C 2.104 176.643 174.600 -0.101 0.000 1.027 59 S CA 0.644 58.720 58.200 -0.206 0.000 0.965 59 S CB -0.076 62.939 63.200 -0.307 0.000 0.812 59 S HN 0.383 nan 8.310 nan 0.000 0.482 60 E N 0.627 120.723 120.200 -0.173 0.000 2.077 60 E HA -0.126 4.229 4.350 0.007 0.000 0.193 60 E C 2.051 178.325 176.600 -0.543 0.000 0.989 60 E CA 1.280 57.514 56.400 -0.276 0.000 0.800 60 E CB -0.215 29.374 29.700 -0.185 0.000 0.746 60 E HN 0.519 nan 8.360 nan 0.000 0.452 61 L N 0.884 121.882 121.223 -0.375 0.000 2.141 61 L HA -0.119 4.226 4.340 0.007 0.000 0.209 61 L C 2.164 178.939 176.870 -0.157 0.000 1.094 61 L CA 1.088 55.780 54.840 -0.246 0.000 0.763 61 L CB -0.125 41.873 42.059 -0.101 0.000 0.908 61 L HN 0.158 nan 8.230 nan 0.000 0.437 62 L N -2.396 118.704 121.223 -0.205 0.000 2.072 62 L HA -0.200 4.144 4.340 0.007 0.000 0.205 62 L C 2.313 178.824 176.870 -0.599 0.000 1.079 62 L CA 1.167 55.795 54.840 -0.352 0.000 0.752 62 L CB -0.711 41.223 42.059 -0.209 0.000 0.906 62 L HN 0.476 nan 8.230 nan 0.000 0.436 63 W N 1.168 122.107 121.300 -0.602 0.000 2.301 63 W HA -0.308 4.356 4.660 0.007 0.000 0.325 63 W C 2.424 178.721 176.519 -0.371 0.000 1.250 63 W CA 1.732 58.705 57.345 -0.620 0.000 1.261 63 W CB -0.731 28.488 29.460 -0.403 0.000 1.157 63 W HN 0.032 nan 8.180 nan 0.000 0.473 64 F N -0.215 119.568 119.950 -0.278 0.000 2.065 64 F HA -0.236 4.295 4.527 0.007 0.000 0.298 64 F C 2.250 177.908 175.800 -0.238 0.000 1.112 64 F CA 1.260 58.984 58.000 -0.461 0.000 1.212 64 F CB -1.900 36.722 39.000 -0.629 0.000 0.975 64 F HN -0.155 nan 8.300 nan 0.000 0.476 65 L N -0.703 120.579 121.223 0.098 0.000 2.362 65 L HA -0.163 4.181 4.340 0.007 0.000 0.219 65 L C 2.104 179.006 176.870 0.053 0.000 1.134 65 L CA 1.539 56.495 54.840 0.193 0.000 0.807 65 L CB -1.231 40.971 42.059 0.239 0.000 0.927 65 L HN 0.179 nan 8.230 nan 0.000 0.447 66 H N -1.071 117.936 119.070 -0.105 0.000 2.553 66 H HA 0.349 4.909 4.556 0.007 0.000 0.265 66 H C 1.726 176.904 175.328 -0.250 0.000 0.964 66 H CA 0.174 56.107 56.048 -0.191 0.000 1.156 66 H CB 0.038 29.657 29.762 -0.238 0.000 1.411 66 H HN 0.236 nan 8.280 nan 0.000 0.558 67 G N 1.122 109.823 108.800 -0.166 0.000 2.136 67 G HA2 -0.263 3.701 3.960 0.007 0.000 0.242 67 G HA3 -0.263 3.701 3.960 0.007 0.000 0.242 67 G C -0.157 174.557 174.900 -0.310 0.000 0.989 67 G CA 0.351 45.320 45.100 -0.220 0.000 0.682 67 G HN 0.429 nan 8.290 nan 0.000 0.522 68 D N 0.057 120.197 120.400 -0.433 0.000 2.304 68 D HA 0.613 5.258 4.640 0.007 0.000 0.247 68 D C 1.580 177.283 176.300 -0.996 0.000 1.089 68 D CA 0.678 54.357 54.000 -0.535 0.000 0.910 68 D CB 1.042 41.594 40.800 -0.413 0.000 1.199 68 D HN 0.343 nan 8.370 nan 0.000 0.426 69 T N -0.662 113.532 114.554 -0.601 0.000 3.192 69 T HA 0.172 4.526 4.350 0.007 0.000 0.295 69 T C 0.332 175.045 174.700 0.022 0.000 0.947 69 T CA -0.624 61.130 62.100 -0.578 0.000 0.916 69 T CB -0.084 68.554 68.868 -0.383 0.000 1.169 69 T HN 0.208 nan 8.240 nan 0.000 0.540 70 N N 1.777 120.652 118.700 0.292 0.000 2.425 70 N HA 0.294 5.039 4.740 0.007 0.000 0.268 70 N C 0.940 176.767 175.510 0.529 0.000 0.991 70 N CA -0.569 52.701 53.050 0.367 0.000 0.931 70 N CB 1.075 39.686 38.487 0.206 0.000 1.130 70 N HN -0.076 nan 8.380 nan 0.000 0.493 71 I N 3.104 123.873 120.570 0.332 0.000 2.479 71 I HA -0.255 3.920 4.170 0.007 0.000 0.258 71 I C 2.381 178.497 176.117 -0.003 0.000 1.165 71 I CA 0.929 62.285 61.300 0.094 0.000 1.422 71 I CB -0.785 37.330 38.000 0.192 0.000 1.087 71 I HN 0.650 nan 8.210 nan 0.000 0.441 72 R N 0.355 120.901 120.500 0.077 0.000 2.096 72 R HA -0.257 4.087 4.340 0.007 0.000 0.240 72 R C 2.492 178.810 176.300 0.030 0.000 1.139 72 R CA 1.840 57.950 56.100 0.018 0.000 0.952 72 R CB -0.548 29.777 30.300 0.042 0.000 0.854 72 R HN 0.279 nan 8.270 nan 0.000 0.436 73 F N 0.885 120.837 119.950 0.003 0.000 2.134 73 F HA -0.201 4.330 4.527 0.007 0.000 0.299 73 F C 1.747 177.526 175.800 -0.035 0.000 1.097 73 F CA 1.075 59.105 58.000 0.050 0.000 1.264 73 F CB -0.226 38.904 39.000 0.217 0.000 1.001 73 F HN 0.017 nan 8.300 nan 0.000 0.479 74 L N -0.022 121.090 121.223 -0.185 0.000 1.989 74 L HA -0.239 4.106 4.340 0.007 0.000 0.211 74 L C 2.380 179.070 176.870 -0.299 0.000 1.071 74 L CA 1.403 56.033 54.840 -0.349 0.000 0.749 74 L CB -1.621 40.092 42.059 -0.578 0.000 0.890 74 L HN 0.187 nan 8.230 nan 0.000 0.431 75 L N -0.656 120.388 121.223 -0.299 0.000 2.043 75 L HA -0.242 4.103 4.340 0.007 0.000 0.212 75 L C 2.552 179.238 176.870 -0.306 0.000 1.075 75 L CA 1.575 56.215 54.840 -0.334 0.000 0.752 75 L CB -1.027 40.878 42.059 -0.257 0.000 0.891 75 L HN 0.436 nan 8.230 nan 0.000 0.432 76 Q N -1.690 117.913 119.800 -0.328 0.000 2.508 76 Q HA -0.173 4.171 4.340 0.007 0.000 0.214 76 Q C 0.725 176.322 176.000 -0.670 0.000 0.979 76 Q CA 1.047 56.578 55.803 -0.454 0.000 0.911 76 Q CB -0.080 28.363 28.738 -0.492 0.000 0.969 76 Q HN 0.635 nan 8.270 nan 0.000 0.504 77 H N -1.516 117.344 119.070 -0.349 0.000 2.674 77 H HA 0.278 4.838 4.556 0.007 0.000 0.274 77 H C -0.510 174.694 175.328 -0.206 0.000 1.121 77 H CA -0.446 55.428 56.048 -0.290 0.000 1.132 77 H CB 0.679 30.219 29.762 -0.370 0.000 1.606 77 H HN -0.063 nan 8.280 nan 0.000 0.558 78 R N 2.005 122.410 120.500 -0.159 0.000 3.158 78 R HA -0.199 4.145 4.340 0.007 0.000 0.244 78 R C -1.165 175.080 176.300 -0.091 0.000 0.900 78 R CA 0.165 56.193 56.100 -0.120 0.000 0.618 78 R CB -1.583 28.737 30.300 0.033 0.000 1.061 78 R HN 0.334 nan 8.270 nan 0.000 0.471 79 N N 0.757 119.313 118.700 -0.240 0.000 2.558 79 N HA 0.102 4.846 4.740 0.007 0.000 0.242 79 N C -0.507 174.865 175.510 -0.230 0.000 0.979 79 N CA -0.435 52.533 53.050 -0.135 0.000 0.931 79 N CB 0.569 38.979 38.487 -0.128 0.000 1.122 79 N HN 0.366 nan 8.380 nan 0.000 0.508 80 H N 3.982 123.057 119.070 0.008 0.000 2.507 80 H HA 0.216 4.776 4.556 0.007 0.000 0.294 80 H C 1.441 176.799 175.328 0.050 0.000 1.064 80 H CA -0.122 55.938 56.048 0.020 0.000 1.138 80 H CB 0.971 30.725 29.762 -0.013 0.000 1.515 80 H HN 0.554 nan 8.280 nan 0.000 0.547 81 I N -0.722 119.925 120.570 0.129 0.000 2.454 81 I HA -0.234 3.940 4.170 0.007 0.000 0.254 81 I C 0.982 177.120 176.117 0.036 0.000 1.156 81 I CA 1.528 62.866 61.300 0.063 0.000 1.433 81 I CB 0.084 38.128 38.000 0.073 0.000 1.082 81 I HN 0.315 nan 8.210 nan 0.000 0.432 82 W N -0.260 121.129 121.300 0.148 0.000 2.870 82 W HA 0.135 4.799 4.660 0.007 0.000 0.358 82 W C 1.492 178.219 176.519 0.347 0.000 1.043 82 W CA -0.502 57.035 57.345 0.319 0.000 1.692 82 W CB 0.042 29.645 29.460 0.237 0.000 1.100 82 W HN -0.051 nan 8.180 nan 0.000 0.557 83 D N 0.904 121.544 120.400 0.399 0.000 2.158 83 D HA -0.208 4.436 4.640 0.007 0.000 0.197 83 D C 1.696 178.179 176.300 0.305 0.000 0.995 83 D CA 1.583 55.794 54.000 0.351 0.000 0.846 83 D CB -0.063 40.884 40.800 0.246 0.000 0.941 83 D HN 0.320 nan 8.370 nan 0.000 0.456 84 E N -0.987 119.357 120.200 0.241 0.000 2.274 84 E HA -0.133 4.221 4.350 0.007 0.000 0.194 84 E C 1.923 178.656 176.600 0.222 0.000 0.996 84 E CA 0.411 56.939 56.400 0.214 0.000 0.840 84 E CB -0.139 29.625 29.700 0.108 0.000 0.772 84 E HN 0.501 nan 8.360 nan 0.000 0.491 85 W N 1.004 122.526 121.300 0.370 0.000 2.453 85 W HA 0.016 4.681 4.660 0.007 0.000 0.289 85 W C 2.563 179.279 176.519 0.329 0.000 1.215 85 W CA 0.779 58.346 57.345 0.369 0.000 1.297 85 W CB -0.065 29.668 29.460 0.454 0.000 1.113 85 W HN 0.040 nan 8.180 nan 0.000 0.551 86 A N -0.552 122.603 122.820 0.559 0.000 1.929 86 A HA -0.143 4.181 4.320 0.007 0.000 0.216 86 A C 1.727 179.430 177.584 0.198 0.000 1.176 86 A CA 1.006 53.340 52.037 0.495 0.000 0.628 86 A CB -1.136 18.284 19.000 0.701 0.000 0.816 86 A HN 0.276 nan 8.150 nan 0.000 0.444 87 F N 0.949 120.657 119.950 -0.402 0.000 2.126 87 F HA -0.169 4.362 4.527 0.007 0.000 0.299 87 F C 2.154 177.657 175.800 -0.496 0.000 1.096 87 F CA 1.904 59.372 58.000 -0.886 0.000 1.255 87 F CB -0.375 38.093 39.000 -0.886 0.000 0.997 87 F HN 0.455 nan 8.300 nan 0.000 0.479 88 E N 0.038 120.179 120.200 -0.098 0.000 2.113 88 E HA -0.358 3.996 4.350 0.007 0.000 0.210 88 E C 1.880 178.472 176.600 -0.014 0.000 1.040 88 E CA 2.166 58.610 56.400 0.073 0.000 0.847 88 E CB -0.116 29.768 29.700 0.308 0.000 0.755 88 E HN 0.246 nan 8.360 nan 0.000 0.459 89 K N -0.338 120.121 120.400 0.098 0.000 2.418 89 K HA -0.026 4.298 4.320 0.007 0.000 0.195 89 K C 1.269 178.010 176.600 0.234 0.000 1.035 89 K CA 0.517 56.917 56.287 0.187 0.000 1.003 89 K CB -0.202 32.467 32.500 0.281 0.000 0.793 89 K HN 0.421 nan 8.250 nan 0.000 0.494 90 W N -0.133 121.001 121.300 -0.276 0.000 2.501 90 W HA -0.126 4.538 4.660 0.007 0.000 0.309 90 W C 1.611 177.674 176.519 -0.760 0.000 1.165 90 W CA 0.919 57.847 57.345 -0.694 0.000 1.381 90 W CB -0.477 28.562 29.460 -0.703 0.000 1.142 90 W HN -0.080 nan 8.180 nan 0.000 0.509 91 V N 3.491 122.576 119.914 -1.382 0.000 2.250 91 V HA -0.342 3.783 4.120 0.007 0.000 0.250 91 V C 2.482 178.167 176.094 -0.682 0.000 1.060 91 V CA 3.225 64.593 62.300 -1.553 0.000 1.030 91 V CB -0.791 30.314 31.823 -1.195 0.000 0.643 91 V HN 0.294 nan 8.190 nan 0.000 0.445 92 K N 1.496 121.675 120.400 -0.367 0.000 2.426 92 K HA 0.071 4.395 4.320 0.007 0.000 0.193 92 K C 1.042 177.595 176.600 -0.079 0.000 1.028 92 K CA 0.887 57.090 56.287 -0.140 0.000 1.047 92 K CB -0.565 31.907 32.500 -0.047 0.000 0.821 92 K HN 0.734 nan 8.250 nan 0.000 0.513 93 S N 1.819 117.464 115.700 -0.092 0.000 2.600 93 S HA 0.021 4.496 4.470 0.007 0.000 0.265 93 S C 0.637 175.228 174.600 -0.015 0.000 1.325 93 S CA -0.131 58.093 58.200 0.039 0.000 1.002 93 S CB 0.689 64.060 63.200 0.285 0.000 0.921 93 S HN 0.344 nan 8.310 nan 0.000 0.554 94 D N -0.432 119.996 120.400 0.047 0.000 2.371 94 D HA -0.053 4.591 4.640 0.007 0.000 0.234 94 D C 0.775 177.088 176.300 0.022 0.000 1.049 94 D CA 0.358 54.376 54.000 0.030 0.000 0.907 94 D CB -0.107 40.727 40.800 0.057 0.000 0.891 94 D HN 0.821 nan 8.370 nan 0.000 0.531 95 E N -0.569 119.641 120.200 0.017 0.000 2.562 95 E HA -0.038 4.316 4.350 0.007 0.000 0.214 95 E C -0.590 175.806 176.600 -0.341 0.000 0.979 95 E CA -0.447 55.981 56.400 0.047 0.000 1.002 95 E CB 0.517 30.489 29.700 0.453 0.000 1.048 95 E HN 0.113 nan 8.360 nan 0.000 0.488 96 Y N 1.090 120.887 120.300 -0.837 0.000 2.336 96 Y HA 0.252 4.806 4.550 0.007 0.000 0.335 96 Y C -1.142 174.176 175.900 -0.971 0.000 1.046 96 Y CA -0.138 57.208 58.100 -1.257 0.000 1.198 96 Y CB 0.360 37.994 38.460 -1.378 0.000 1.182 96 Y HN -0.024 nan 8.280 nan 0.000 0.502 97 H N 3.288 121.851 119.070 -0.846 0.000 2.759 97 H HA 0.755 5.316 4.556 0.007 0.000 0.354 97 H C 0.100 174.890 175.328 -0.896 0.000 1.074 97 H CA -0.436 55.188 56.048 -0.706 0.000 1.226 97 H CB 1.849 31.446 29.762 -0.274 0.000 1.648 97 H HN 0.927 nan 8.280 nan 0.000 0.529 98 G N 1.783 110.172 108.800 -0.685 0.000 2.333 98 G HA2 0.196 4.160 3.960 0.007 0.000 0.288 98 G HA3 0.196 4.160 3.960 0.007 0.000 0.288 98 G C -2.664 172.132 174.900 -0.173 0.000 1.286 98 G CA -1.046 43.830 45.100 -0.374 0.000 0.865 98 G HN 0.547 nan 8.290 nan 0.000 0.506 99 P HA 0.302 nan 4.420 nan 0.000 0.273 99 P C -0.765 176.659 177.300 0.207 0.000 1.250 99 P CA -0.299 62.868 63.100 0.112 0.000 0.793 99 P CB 0.340 32.125 31.700 0.142 0.000 1.011 100 D N 1.070 121.602 120.400 0.220 0.000 2.450 100 D HA -0.026 4.618 4.640 0.007 0.000 0.247 100 D C 0.282 176.811 176.300 0.381 0.000 1.162 100 D CA 0.122 54.266 54.000 0.241 0.000 0.879 100 D CB 0.384 41.285 40.800 0.169 0.000 1.163 100 D HN 0.103 nan 8.370 nan 0.000 0.472 101 M N 1.662 121.444 119.600 0.302 0.000 2.504 101 M HA 0.034 4.518 4.480 0.007 0.000 0.370 101 M C -0.037 176.431 176.300 0.280 0.000 1.110 101 M CA -0.291 55.219 55.300 0.350 0.000 0.938 101 M CB -0.047 32.615 32.600 0.105 0.000 1.460 101 M HN 0.415 nan 8.290 nan 0.000 0.535 102 T N -1.134 113.508 114.554 0.147 0.000 2.932 102 T HA 0.178 4.532 4.350 0.007 0.000 0.312 102 T C 0.422 175.109 174.700 -0.021 0.000 1.071 102 T CA -0.049 62.093 62.100 0.070 0.000 1.128 102 T CB 0.584 69.464 68.868 0.020 0.000 0.984 102 T HN 0.356 nan 8.240 nan 0.000 0.549 103 D N -0.399 119.936 120.400 -0.108 0.000 3.018 103 D HA -0.267 4.377 4.640 0.007 0.000 0.224 103 D C 0.650 176.655 176.300 -0.491 0.000 1.185 103 D CA 1.305 55.127 54.000 -0.296 0.000 0.858 103 D CB -1.679 39.033 40.800 -0.147 0.000 1.112 103 D HN 0.741 nan 8.370 nan 0.000 0.415 104 F N -1.058 118.739 119.950 -0.256 0.000 2.063 104 F HA -0.221 4.310 4.527 0.007 0.000 0.297 104 F C 2.426 178.013 175.800 -0.356 0.000 1.099 104 F CA 1.723 59.647 58.000 -0.126 0.000 1.220 104 F CB -1.206 37.921 39.000 0.211 0.000 0.972 104 F HN 0.011 nan 8.300 nan 0.000 0.487 105 G N -0.659 107.531 108.800 -1.017 0.000 2.422 105 G HA2 -0.172 3.792 3.960 0.007 0.000 0.218 105 G HA3 -0.172 3.792 3.960 0.007 0.000 0.218 105 G C 1.302 175.966 174.900 -0.393 0.000 1.140 105 G CA 1.002 45.694 45.100 -0.680 0.000 0.775 105 G HN 0.534 nan 8.290 nan 0.000 0.545 106 H N 1.009 119.858 119.070 -0.367 0.000 2.343 106 H HA -0.012 4.548 4.556 0.007 0.000 0.303 106 H C 2.609 177.812 175.328 -0.209 0.000 1.068 106 H CA 1.458 57.353 56.048 -0.254 0.000 1.359 106 H CB -0.311 29.310 29.762 -0.235 0.000 1.402 106 H HN 0.539 nan 8.280 nan 0.000 0.515 107 R N 0.580 120.976 120.500 -0.173 0.000 2.299 107 R HA 0.145 4.490 4.340 0.007 0.000 0.197 107 R C 1.425 177.665 176.300 -0.100 0.000 0.971 107 R CA 0.664 56.629 56.100 -0.226 0.000 1.030 107 R CB -0.105 29.921 30.300 -0.456 0.000 0.932 107 R HN -0.105 nan 8.270 nan 0.000 0.477 108 S N 0.823 116.521 115.700 -0.003 0.000 2.595 108 S HA -0.005 4.470 4.470 0.007 0.000 0.235 108 S C 0.182 174.838 174.600 0.092 0.000 0.974 108 S CA 0.465 58.761 58.200 0.159 0.000 0.942 108 S CB -0.163 63.007 63.200 -0.050 0.000 0.766 108 S HN 0.395 nan 8.310 nan 0.000 0.536 113 E N -0.945 119.302 120.200 0.079 0.000 2.251 113 E HA 0.097 4.451 4.350 0.007 0.000 0.194 113 E C 1.391 178.050 176.600 0.098 0.000 0.964 113 E CA 0.176 56.615 56.400 0.065 0.000 0.868 113 E CB -0.002 29.736 29.700 0.063 0.000 0.828 113 E HN 0.232 nan 8.360 nan 0.000 0.481 114 F N 2.322 122.278 119.950 0.010 0.000 2.202 114 F HA -0.147 4.384 4.527 0.007 0.000 0.301 114 F C 2.138 177.972 175.800 0.057 0.000 1.082 114 F CA 1.315 59.338 58.000 0.038 0.000 1.313 114 F CB -0.114 38.903 39.000 0.029 0.000 1.024 114 F HN -0.073 nan 8.300 nan 0.000 0.495 115 A N 0.050 122.896 122.820 0.043 0.000 2.186 115 A HA -0.032 4.292 4.320 0.007 0.000 0.219 115 A C 2.284 179.633 177.584 -0.392 0.000 1.159 115 A CA 1.540 53.511 52.037 -0.111 0.000 0.680 115 A CB -1.311 17.641 19.000 -0.080 0.000 0.787 115 A HN 0.522 nan 8.150 nan 0.000 0.467 116 A N -0.370 122.302 122.820 -0.246 0.000 1.887 116 A HA 0.146 4.470 4.320 0.007 0.000 0.212 116 A C 2.149 179.646 177.584 -0.145 0.000 1.198 116 A CA 1.406 53.315 52.037 -0.213 0.000 0.628 116 A CB -0.846 18.087 19.000 -0.112 0.000 0.847 116 A HN 0.934 nan 8.150 nan 0.000 0.449 117 V N -3.075 116.746 119.914 -0.155 0.000 2.719 117 V HA -0.142 3.983 4.120 0.007 0.000 0.252 117 V C 2.284 178.302 176.094 -0.127 0.000 1.065 117 V CA 1.699 63.929 62.300 -0.116 0.000 1.086 117 V CB -1.426 30.343 31.823 -0.088 0.000 0.700 117 V HN 0.528 nan 8.190 nan 0.000 0.467 118 Y N 2.010 122.060 120.300 -0.415 0.000 2.163 118 Y HA -0.161 4.393 4.550 0.007 0.000 0.288 118 Y C 2.602 178.475 175.900 -0.045 0.000 1.136 118 Y CA 2.231 60.148 58.100 -0.306 0.000 1.147 118 Y CB -0.550 37.652 38.460 -0.430 0.000 0.987 118 Y HN 0.324 nan 8.280 nan 0.000 0.509 119 H N 0.072 118.963 119.070 -0.298 0.000 2.489 119 H HA -0.073 4.487 4.556 0.007 0.000 0.293 119 H C 2.062 177.238 175.328 -0.252 0.000 1.066 119 H CA 1.379 57.231 56.048 -0.326 0.000 1.305 119 H CB -0.059 29.617 29.762 -0.143 0.000 1.386 119 H HN 0.357 nan 8.280 nan 0.000 0.551 120 E N 0.491 120.666 120.200 -0.042 0.000 2.046 120 E HA -0.088 4.266 4.350 0.007 0.000 0.190 120 E C 1.996 178.597 176.600 0.001 0.000 0.982 120 E CA 0.616 57.005 56.400 -0.018 0.000 0.800 120 E CB 0.177 29.880 29.700 0.006 0.000 0.756 120 E HN 0.470 nan 8.360 nan 0.000 0.449 121 E N 0.140 120.358 120.200 0.029 0.000 2.208 121 E HA -0.122 4.232 4.350 0.007 0.000 0.193 121 E C 1.926 178.621 176.600 0.159 0.000 0.988 121 E CA 0.478 57.006 56.400 0.212 0.000 0.828 121 E CB -0.201 29.754 29.700 0.426 0.000 0.763 121 E HN 0.143 nan 8.360 nan 0.000 0.478 122 M N 0.462 119.880 119.600 -0.303 0.000 2.319 122 M HA 0.035 4.520 4.480 0.007 0.000 0.265 122 M C 1.864 178.087 176.300 -0.128 0.000 1.068 122 M CA 1.064 56.062 55.300 -0.502 0.000 1.118 122 M CB -0.122 31.891 32.600 -0.979 0.000 1.395 122 M HN 0.028 nan 8.290 nan 0.000 0.435 123 A N -0.460 122.302 122.820 -0.096 0.000 1.970 123 A HA -0.075 4.250 4.320 0.007 0.000 0.216 123 A C 2.107 179.696 177.584 0.008 0.000 1.170 123 A CA 1.217 53.232 52.037 -0.037 0.000 0.645 123 A CB -0.445 18.527 19.000 -0.046 0.000 0.816 123 A HN 0.540 nan 8.150 nan 0.000 0.447 124 K N -1.510 118.919 120.400 0.048 0.000 2.155 124 K HA -0.016 4.308 4.320 0.007 0.000 0.203 124 K C 1.674 178.269 176.600 -0.008 0.000 1.052 124 K CA 1.276 57.583 56.287 0.034 0.000 0.948 124 K CB -0.229 32.330 32.500 0.099 0.000 0.728 124 K HN 0.525 nan 8.250 nan 0.000 0.448 125 F N 2.502 122.429 119.950 -0.037 0.000 2.163 125 F HA -0.128 4.403 4.527 0.007 0.000 0.297 125 F C 1.553 177.338 175.800 -0.025 0.000 1.094 125 F CA 1.370 59.342 58.000 -0.048 0.000 1.290 125 F CB 0.063 39.206 39.000 0.238 0.000 1.017 125 F HN -0.057 nan 8.300 nan 0.000 0.483 126 D N 0.396 120.796 120.400 0.001 0.000 2.097 126 D HA -0.172 4.472 4.640 0.007 0.000 0.197 126 D C 1.910 178.100 176.300 -0.184 0.000 0.984 126 D CA 1.528 55.473 54.000 -0.091 0.000 0.826 126 D CB -0.510 40.324 40.800 0.057 0.000 0.973 126 D HN 0.373 nan 8.370 nan 0.000 0.460 127 D N 0.292 120.613 120.400 -0.131 0.000 2.117 127 D HA -0.120 4.524 4.640 0.007 0.000 0.198 127 D C 2.138 178.340 176.300 -0.163 0.000 0.982 127 D CA 0.583 54.519 54.000 -0.107 0.000 0.828 127 D CB 0.096 40.895 40.800 -0.002 0.000 0.967 127 D HN 0.078 nan 8.370 nan 0.000 0.464 128 R N 0.834 121.172 120.500 -0.271 0.000 2.080 128 R HA -0.119 4.225 4.340 0.007 0.000 0.236 128 R C 2.374 178.490 176.300 -0.307 0.000 1.137 128 R CA 0.970 56.819 56.100 -0.418 0.000 0.943 128 R CB -0.468 29.297 30.300 -0.891 0.000 0.846 128 R HN -0.052 nan 8.270 nan 0.000 0.431 129 V N 0.733 120.469 119.914 -0.296 0.000 2.332 129 V HA -0.247 3.877 4.120 0.007 0.000 0.248 129 V C 2.162 178.148 176.094 -0.180 0.000 1.055 129 V CA 1.417 63.619 62.300 -0.163 0.000 1.038 129 V CB -0.500 31.126 31.823 -0.328 0.000 0.651 129 V HN 0.296 nan 8.190 nan 0.000 0.450 130 L N -0.250 120.791 121.223 -0.304 0.000 2.043 130 L HA -0.190 4.155 4.340 0.007 0.000 0.212 130 L C 2.083 178.664 176.870 -0.482 0.000 1.075 130 L CA 2.199 56.757 54.840 -0.470 0.000 0.752 130 L CB -1.146 40.467 42.059 -0.742 0.000 0.891 130 L HN 0.540 nan 8.230 nan 0.000 0.432 131 H N -3.706 115.317 119.070 -0.079 0.000 3.058 131 H HA 0.220 4.780 4.556 0.007 0.000 0.266 131 H C -0.206 175.091 175.328 -0.053 0.000 1.135 131 H CA -0.243 55.767 56.048 -0.064 0.000 1.174 131 H CB 0.971 30.688 29.762 -0.075 0.000 1.581 131 H HN 0.035 nan 8.280 nan 0.000 0.553 132 D N 0.554 120.971 120.400 0.028 0.000 2.446 132 D HA 0.052 4.697 4.640 0.007 0.000 0.251 132 D C 0.047 176.394 176.300 0.078 0.000 1.137 132 D CA -0.265 53.758 54.000 0.039 0.000 0.890 132 D CB 0.870 41.657 40.800 -0.021 0.000 1.071 132 D HN 0.037 nan 8.370 nan 0.000 0.528 133 D N 2.245 122.681 120.400 0.060 0.000 2.123 133 D HA -0.150 4.494 4.640 0.007 0.000 0.196 133 D C 1.856 178.191 176.300 0.058 0.000 0.992 133 D CA 1.438 55.468 54.000 0.050 0.000 0.833 133 D CB 0.145 40.967 40.800 0.037 0.000 0.954 133 D HN 0.525 nan 8.370 nan 0.000 0.455 134 A N -0.312 122.554 122.820 0.076 0.000 1.930 134 A HA -0.101 4.224 4.320 0.007 0.000 0.217 134 A C 2.093 179.731 177.584 0.091 0.000 1.175 134 A CA 0.754 52.832 52.037 0.068 0.000 0.627 134 A CB -0.891 18.156 19.000 0.078 0.000 0.815 134 A HN 0.245 nan 8.150 nan 0.000 0.443 135 F N 0.826 120.781 119.950 0.008 0.000 2.051 135 F HA -0.073 4.458 4.527 0.007 0.000 0.296 135 F C 2.665 178.479 175.800 0.023 0.000 1.122 135 F CA 1.493 59.522 58.000 0.049 0.000 1.201 135 F CB -0.486 38.491 39.000 -0.039 0.000 0.978 135 F HN 0.278 nan 8.300 nan 0.000 0.472 136 A N 0.600 123.503 122.820 0.139 0.000 1.909 136 A HA -0.364 3.960 4.320 0.007 0.000 0.221 136 A C 2.356 179.919 177.584 -0.036 0.000 1.223 136 A CA 2.802 54.853 52.037 0.023 0.000 0.658 136 A CB -1.805 17.214 19.000 0.031 0.000 0.831 136 A HN 0.603 nan 8.150 nan 0.000 0.462 137 A N -1.119 121.675 122.820 -0.043 0.000 1.933 137 A HA -0.169 4.156 4.320 0.007 0.000 0.218 137 A C 2.164 179.654 177.584 -0.156 0.000 1.175 137 A CA 2.150 54.144 52.037 -0.072 0.000 0.628 137 A CB -0.386 18.582 19.000 -0.054 0.000 0.814 137 A HN 0.620 nan 8.150 nan 0.000 0.444 138 K N -2.233 117.993 120.400 -0.289 0.000 2.098 138 K HA -0.023 4.301 4.320 0.007 0.000 0.203 138 K C 1.264 177.460 176.600 -0.673 0.000 1.051 138 K CA 1.303 57.250 56.287 -0.566 0.000 0.957 138 K CB -0.083 31.897 32.500 -0.866 0.000 0.738 138 K HN 0.587 nan 8.250 nan 0.000 0.447 139 Y N -1.823 118.321 120.300 -0.261 0.000 2.444 139 Y HA 0.268 4.822 4.550 0.007 0.000 0.252 139 Y C 1.933 177.878 175.900 0.076 0.000 1.091 139 Y CA -0.026 58.000 58.100 -0.124 0.000 1.276 139 Y CB 0.738 39.005 38.460 -0.322 0.000 1.170 139 Y HN 0.124 nan 8.280 nan 0.000 0.517 140 G N -0.569 108.285 108.800 0.090 0.000 2.494 140 G HA2 -0.136 3.828 3.960 0.007 0.000 0.216 140 G HA3 -0.136 3.828 3.960 0.007 0.000 0.216 140 G C -0.032 174.977 174.900 0.182 0.000 1.140 140 G CA 0.220 45.406 45.100 0.144 0.000 0.801 140 G HN 0.134 nan 8.290 nan 0.000 0.536 141 D N 0.416 120.877 120.400 0.101 0.000 2.317 141 D HA 0.200 4.844 4.640 0.007 0.000 0.252 141 D C 1.191 177.543 176.300 0.088 0.000 1.174 141 D CA -0.579 53.466 54.000 0.075 0.000 0.866 141 D CB 1.172 41.968 40.800 -0.006 0.000 1.127 141 D HN -0.181 nan 8.370 nan 0.000 0.467 142 L N 3.552 124.830 121.223 0.092 0.000 2.341 142 L HA 0.233 4.578 4.340 0.007 0.000 0.214 142 L C 1.898 178.738 176.870 -0.050 0.000 1.115 142 L CA 1.402 56.285 54.840 0.072 0.000 0.820 142 L CB -1.357 40.745 42.059 0.072 0.000 0.944 142 L HN 0.865 nan 8.230 nan 0.000 0.452 143 G N -0.436 108.294 108.800 -0.117 0.000 2.652 143 G HA2 -0.298 3.667 3.960 0.007 0.000 0.278 143 G HA3 -0.298 3.667 3.960 0.007 0.000 0.278 143 G C 0.142 174.897 174.900 -0.242 0.000 1.263 143 G CA -0.075 44.928 45.100 -0.162 0.000 0.966 143 G HN 0.029 nan 8.290 nan 0.000 0.544 144 L N 2.554 123.628 121.223 -0.249 0.000 2.650 144 L HA 0.464 4.808 4.340 0.007 0.000 0.239 144 L C 1.398 178.032 176.870 -0.392 0.000 1.412 144 L CA 0.253 54.904 54.840 -0.314 0.000 1.219 144 L CB -0.958 40.920 42.059 -0.303 0.000 1.534 144 L HN 0.856 nan 8.230 nan 0.000 0.430 145 V N -3.268 116.368 119.914 -0.463 0.000 3.267 145 V HA 0.374 4.498 4.120 0.007 0.000 0.317 145 V C 1.254 176.929 176.094 -0.700 0.000 1.131 145 V CA -0.701 61.220 62.300 -0.631 0.000 1.031 145 V CB 0.492 31.877 31.823 -0.729 0.000 1.159 145 V HN 0.222 nan 8.190 nan 0.000 0.454 146 Y N 1.319 121.147 120.300 -0.787 0.000 2.384 146 Y HA 0.035 4.589 4.550 0.008 0.000 0.289 146 Y C 2.518 177.684 175.900 -1.223 0.000 1.152 146 Y CA 1.940 59.319 58.100 -1.201 0.000 1.258 146 Y CB -0.940 36.260 38.460 -2.099 0.000 0.979 146 Y HN 0.834 nan 8.280 nan 0.000 0.549 147 G N -0.498 107.844 108.800 -0.763 0.000 2.421 147 G HA2 -0.276 3.688 3.960 0.007 0.000 0.216 147 G HA3 -0.276 3.688 3.960 0.007 0.000 0.216 147 G C 1.887 176.601 174.900 -0.310 0.000 1.171 147 G CA 1.282 46.073 45.100 -0.515 0.000 0.775 147 G HN 0.489 nan 8.290 nan 0.000 0.543 148 S N 0.367 115.876 115.700 -0.318 0.000 2.357 148 S HA -0.117 4.358 4.470 0.007 0.000 0.221 148 S C 2.234 176.806 174.600 -0.047 0.000 1.031 148 S CA 1.552 59.642 58.200 -0.183 0.000 0.982 148 S CB -0.494 62.574 63.200 -0.221 0.000 0.853 148 S HN 0.417 nan 8.310 nan 0.000 0.458 149 Q N 0.223 119.988 119.800 -0.060 0.000 2.077 149 Q HA -0.091 4.253 4.340 0.007 0.000 0.206 149 Q C 1.913 178.212 176.000 0.499 0.000 0.989 149 Q CA 2.150 58.084 55.803 0.219 0.000 0.853 149 Q CB -0.339 28.513 28.738 0.189 0.000 0.907 149 Q HN 0.705 nan 8.270 nan 0.000 0.418 150 W N 0.037 121.420 121.300 0.138 0.000 2.418 150 W HA -0.017 4.648 4.660 0.007 0.000 0.292 150 W C 1.769 178.341 176.519 0.088 0.000 1.213 150 W CA 0.790 58.221 57.345 0.145 0.000 1.283 150 W CB -0.139 29.413 29.460 0.153 0.000 1.119 150 W HN 0.121 nan 8.180 nan 0.000 0.542 151 R N -1.459 119.189 120.500 0.246 0.000 2.394 151 R HA 0.395 4.739 4.340 0.007 0.000 0.220 151 R C 0.411 176.741 176.300 0.050 0.000 0.887 151 R CA 0.687 56.833 56.100 0.076 0.000 1.034 151 R CB 0.398 30.657 30.300 -0.069 0.000 1.179 151 R HN -0.036 nan 8.270 nan 0.000 0.561 152 A N 0.946 123.813 122.820 0.079 0.000 3.365 152 A HA 0.143 4.468 4.320 0.007 0.000 0.258 152 A C -1.086 176.576 177.584 0.130 0.000 0.964 152 A CA -0.598 51.478 52.037 0.065 0.000 0.988 152 A CB -0.011 18.981 19.000 -0.014 0.000 1.193 152 A HN 0.321 nan 8.150 nan 0.000 0.508 153 W N 2.324 123.629 121.300 0.007 0.000 2.368 153 W HA 0.290 4.954 4.660 0.007 0.000 0.316 153 W C -0.281 176.249 176.519 0.019 0.000 1.375 153 W CA 0.218 57.574 57.345 0.018 0.000 1.261 153 W CB -0.065 29.409 29.460 0.024 0.000 1.298 153 W HN 0.669 nan 8.180 nan 0.000 0.539 154 H N 4.357 123.309 119.070 -0.196 0.000 2.803 154 H HA 0.185 4.745 4.556 0.007 0.000 0.330 154 H C 0.230 175.596 175.328 0.062 0.000 1.057 154 H CA 0.711 56.708 56.048 -0.087 0.000 1.458 154 H CB 0.974 30.630 29.762 -0.177 0.000 1.470 154 H HN 0.303 nan 8.280 nan 0.000 0.560 155 T N 1.293 115.521 114.554 -0.543 0.000 2.929 155 T HA 0.179 4.533 4.350 0.007 0.000 0.284 155 T C 1.529 175.988 174.700 -0.402 0.000 1.014 155 T CA -0.294 61.654 62.100 -0.253 0.000 1.051 155 T CB 1.303 70.099 68.868 -0.120 0.000 1.028 155 T HN 0.720 nan 8.240 nan 0.000 0.485 156 S N 0.937 116.579 115.700 -0.095 0.000 2.440 156 S HA -0.137 4.338 4.470 0.007 0.000 0.240 156 S C 1.482 176.063 174.600 -0.033 0.000 1.014 156 S CA 0.857 59.045 58.200 -0.020 0.000 0.980 156 S CB -0.531 62.683 63.200 0.024 0.000 0.775 156 S HN 0.688 nan 8.310 nan 0.000 0.499 157 K N 0.862 121.218 120.400 -0.075 0.000 2.446 157 K HA 0.393 4.718 4.320 0.007 0.000 0.203 157 K C 1.243 177.814 176.600 -0.048 0.000 1.027 157 K CA 0.326 56.587 56.287 -0.043 0.000 1.166 157 K CB -0.380 32.101 32.500 -0.033 0.000 0.869 157 K HN 0.519 nan 8.250 nan 0.000 0.504 158 G N -0.008 108.742 108.800 -0.083 0.000 2.253 158 G HA2 -0.330 3.634 3.960 0.007 0.000 0.251 158 G HA3 -0.330 3.634 3.960 0.007 0.000 0.251 158 G C 0.407 175.297 174.900 -0.017 0.000 0.998 158 G CA 0.413 45.533 45.100 0.034 0.000 0.621 158 G HN 0.484 nan 8.290 nan 0.000 0.524 159 D N -0.122 120.207 120.400 -0.119 0.000 2.376 159 D HA 0.662 5.306 4.640 0.007 0.000 0.281 159 D C 0.233 176.489 176.300 -0.074 0.000 1.215 159 D CA 0.881 54.845 54.000 -0.060 0.000 1.062 159 D CB 0.883 41.660 40.800 -0.038 0.000 1.124 159 D HN 0.121 nan 8.370 nan 0.000 0.550 160 T N -0.030 114.522 114.554 -0.003 0.000 3.295 160 T HA 0.449 4.804 4.350 0.007 0.000 0.331 160 T C -0.970 173.773 174.700 0.072 0.000 1.142 160 T CA -0.474 61.660 62.100 0.056 0.000 1.078 160 T CB 0.325 69.228 68.868 0.059 0.000 1.150 160 T HN 0.184 nan 8.240 nan 0.000 0.465 161 I N 3.054 123.705 120.570 0.135 0.000 2.404 161 I HA 0.334 4.508 4.170 0.007 0.000 0.293 161 I C -0.234 175.949 176.117 0.110 0.000 0.992 161 I CA -0.716 60.643 61.300 0.099 0.000 1.149 161 I CB 1.722 39.760 38.000 0.064 0.000 1.315 161 I HN 0.511 nan 8.210 nan 0.000 0.446 162 D N 5.651 126.091 120.400 0.066 0.000 2.558 162 D HA 0.023 4.668 4.640 0.007 0.000 0.221 162 D C 0.976 177.321 176.300 0.076 0.000 1.143 162 D CA 0.177 54.218 54.000 0.068 0.000 1.010 162 D CB 0.605 41.432 40.800 0.046 0.000 1.068 162 D HN 0.522 nan 8.370 nan 0.000 0.511 163 Q N 2.310 122.163 119.800 0.089 0.000 2.061 163 Q HA -0.193 4.152 4.340 0.007 0.000 0.204 163 Q C 1.600 177.640 176.000 0.067 0.000 0.984 163 Q CA 1.158 56.982 55.803 0.035 0.000 0.846 163 Q CB 0.049 28.792 28.738 0.009 0.000 0.902 163 Q HN 0.506 nan 8.270 nan 0.000 0.421 164 L N 0.277 121.587 121.223 0.146 0.000 2.109 164 L HA 0.072 4.416 4.340 0.007 0.000 0.207 164 L C 2.115 179.156 176.870 0.284 0.000 1.086 164 L CA 2.240 57.207 54.840 0.212 0.000 0.760 164 L CB -1.010 41.229 42.059 0.301 0.000 0.910 164 L HN 0.295 nan 8.230 nan 0.000 0.437 165 G N -0.723 108.279 108.800 0.337 0.000 2.476 165 G HA2 -0.307 3.657 3.960 0.007 0.000 0.218 165 G HA3 -0.307 3.657 3.960 0.007 0.000 0.218 165 G C 1.252 176.253 174.900 0.169 0.000 1.164 165 G CA 1.019 46.343 45.100 0.373 0.000 0.768 165 G HN 0.443 nan 8.290 nan 0.000 0.560 166 D N 0.146 120.610 120.400 0.107 0.000 2.117 166 D HA -0.077 4.567 4.640 0.007 0.000 0.198 166 D C 2.792 179.107 176.300 0.025 0.000 0.982 166 D CA 0.797 54.826 54.000 0.049 0.000 0.828 166 D CB -0.569 40.245 40.800 0.023 0.000 0.967 166 D HN 0.223 nan 8.370 nan 0.000 0.464 167 V N 1.335 121.268 119.914 0.031 0.000 2.343 167 V HA -0.214 3.910 4.120 0.007 0.000 0.247 167 V C 2.537 178.607 176.094 -0.040 0.000 1.051 167 V CA 1.053 63.365 62.300 0.021 0.000 1.036 167 V CB -0.413 31.461 31.823 0.085 0.000 0.654 167 V HN 0.175 nan 8.190 nan 0.000 0.451 168 I N -0.063 120.469 120.570 -0.063 0.000 2.208 168 I HA -0.269 3.905 4.170 0.007 0.000 0.245 168 I C 2.616 178.665 176.117 -0.114 0.000 1.097 168 I CA 1.697 62.903 61.300 -0.156 0.000 1.363 168 I CB -0.314 37.583 38.000 -0.172 0.000 1.051 168 I HN 0.308 nan 8.210 nan 0.000 0.413 169 E N 0.375 120.543 120.200 -0.053 0.000 2.106 169 E HA -0.209 4.145 4.350 0.007 0.000 0.192 169 E C 2.187 178.773 176.600 -0.023 0.000 0.984 169 E CA 1.061 57.438 56.400 -0.037 0.000 0.806 169 E CB -0.015 29.682 29.700 -0.004 0.000 0.750 169 E HN 0.300 nan 8.360 nan 0.000 0.458 170 Q N 0.045 119.840 119.800 -0.008 0.000 2.030 170 Q HA -0.141 4.203 4.340 0.007 0.000 0.204 170 Q C 2.405 178.401 176.000 -0.007 0.000 0.986 170 Q CA 1.387 57.205 55.803 0.024 0.000 0.843 170 Q CB -0.424 28.320 28.738 0.011 0.000 0.904 170 Q HN 0.428 nan 8.270 nan 0.000 0.420 171 I N 0.420 120.944 120.570 -0.076 0.000 2.335 171 I HA -0.289 3.886 4.170 0.007 0.000 0.251 171 I C 2.284 178.306 176.117 -0.159 0.000 1.129 171 I CA 1.139 62.358 61.300 -0.136 0.000 1.402 171 I CB -0.185 37.682 38.000 -0.221 0.000 1.069 171 I HN 0.106 nan 8.210 nan 0.000 0.424 172 K N -0.045 120.273 120.400 -0.136 0.000 2.103 172 K HA -0.069 4.255 4.320 0.007 0.000 0.204 172 K C 2.059 178.570 176.600 -0.149 0.000 1.052 172 K CA 1.375 57.576 56.287 -0.143 0.000 0.945 172 K CB 0.012 32.441 32.500 -0.119 0.000 0.722 172 K HN 0.109 nan 8.250 nan 0.000 0.443 173 T N -1.478 113.003 114.554 -0.122 0.000 3.034 173 T HA 0.083 4.437 4.350 0.007 0.000 0.248 173 T C -0.370 174.099 174.700 -0.385 0.000 1.040 173 T CA 0.467 62.460 62.100 -0.178 0.000 1.107 173 T CB 0.137 68.976 68.868 -0.048 0.000 0.932 173 T HN 0.124 nan 8.240 nan 0.000 0.474 174 H N 0.498 119.511 119.070 -0.094 0.000 2.429 174 H HA 0.280 4.840 4.556 0.007 0.000 0.231 174 H C -2.001 173.240 175.328 -0.145 0.000 1.416 174 H CA -1.619 54.380 56.048 -0.083 0.000 1.443 174 H CB 1.182 30.921 29.762 -0.038 0.000 1.591 174 H HN 0.079 nan 8.280 nan 0.000 0.507 175 P HA -0.214 nan 4.420 nan 0.000 0.219 175 P C 0.473 177.544 177.300 -0.382 0.000 1.146 175 P CA 1.339 64.206 63.100 -0.388 0.000 0.808 175 P CB 0.235 31.544 31.700 -0.651 0.000 0.779 176 Y N -0.602 119.665 120.300 -0.056 0.000 2.466 176 Y HA 0.201 4.755 4.550 0.007 0.000 0.272 176 Y C 1.517 177.384 175.900 -0.055 0.000 1.169 176 Y CA -0.543 57.500 58.100 -0.094 0.000 1.285 176 Y CB -0.776 37.639 38.460 -0.075 0.000 1.078 176 Y HN -0.111 nan 8.280 nan 0.000 0.523 177 S N 1.009 116.765 115.700 0.093 0.000 2.537 177 S HA 0.085 4.559 4.470 0.007 0.000 0.286 177 S C 0.970 175.604 174.600 0.058 0.000 1.299 177 S CA -0.471 57.769 58.200 0.066 0.000 1.067 177 S CB 0.480 63.708 63.200 0.047 0.000 0.864 177 S HN 0.486 nan 8.310 nan 0.000 0.494 178 R N 2.956 123.489 120.500 0.056 0.000 2.426 178 R HA 0.264 4.608 4.340 0.007 0.000 0.263 178 R C 0.855 177.183 176.300 0.046 0.000 0.961 178 R CA 0.065 56.209 56.100 0.073 0.000 1.086 178 R CB 0.168 30.513 30.300 0.075 0.000 1.186 178 R HN 0.521 nan 8.270 nan 0.000 0.537 179 R N 0.327 120.844 120.500 0.027 0.000 2.586 179 R HA 0.230 4.575 4.340 0.007 0.000 0.336 179 R C -0.318 175.988 176.300 0.009 0.000 1.060 179 R CA -0.126 55.975 56.100 0.001 0.000 1.079 179 R CB 0.526 30.811 30.300 -0.025 0.000 1.317 179 R HN 0.065 nan 8.270 nan 0.000 0.568 180 L N 1.742 122.999 121.223 0.057 0.000 2.480 180 L HA 0.268 4.613 4.340 0.007 0.000 0.243 180 L C -0.413 176.510 176.870 0.088 0.000 1.315 180 L CA -0.100 54.805 54.840 0.109 0.000 1.231 180 L CB -0.206 41.975 42.059 0.204 0.000 1.444 180 L HN 0.044 nan 8.230 nan 0.000 0.409 181 I N 0.736 121.292 120.570 -0.023 0.000 2.377 181 I HA 0.312 4.486 4.170 0.007 0.000 0.293 181 I C -0.117 175.859 176.117 -0.236 0.000 0.987 181 I CA -0.299 60.919 61.300 -0.137 0.000 1.185 181 I CB 2.039 39.966 38.000 -0.121 0.000 1.341 181 I HN -0.080 nan 8.210 nan 0.000 0.455 182 V N 5.111 124.724 119.914 -0.502 0.000 2.459 182 V HA 0.557 4.681 4.120 0.007 0.000 0.295 182 V C -0.177 175.609 176.094 -0.513 0.000 1.029 182 V CA -0.525 61.401 62.300 -0.623 0.000 0.874 182 V CB 1.669 32.851 31.823 -1.067 0.000 0.985 182 V HN 0.716 nan 8.190 nan 0.000 0.438 183 S N 2.799 118.379 115.700 -0.200 0.000 2.500 183 S HA 0.731 5.205 4.470 0.007 0.000 0.301 183 S C 0.506 175.323 174.600 0.361 0.000 1.092 183 S CA 0.193 58.420 58.200 0.046 0.000 1.030 183 S CB 1.828 65.023 63.200 -0.008 0.000 1.031 183 S HN 0.986 nan 8.310 nan 0.000 0.483 184 A N 4.344 127.478 122.820 0.523 0.000 2.390 184 A HA 0.289 4.614 4.320 0.007 0.000 0.232 184 A C 0.040 177.932 177.584 0.512 0.000 1.233 184 A CA -0.466 51.934 52.037 0.606 0.000 0.907 184 A CB 0.121 19.544 19.000 0.706 0.000 0.967 184 A HN 0.807 nan 8.150 nan 0.000 0.512 185 W N 1.829 123.353 121.300 0.374 0.000 2.283 185 W HA 0.397 5.061 4.660 0.007 0.000 0.317 185 W C -1.137 175.578 176.519 0.325 0.000 1.042 185 W CA -0.742 56.762 57.345 0.265 0.000 1.348 185 W CB 0.707 30.292 29.460 0.208 0.000 1.216 185 W HN 0.196 nan 8.180 nan 0.000 0.404 186 N N 7.423 125.977 118.700 -0.243 0.000 2.511 186 N HA 0.249 4.994 4.740 0.007 0.000 0.249 186 N C -1.859 173.496 175.510 -0.258 0.000 0.971 186 N CA -2.126 50.843 53.050 -0.134 0.000 0.938 186 N CB 1.868 40.062 38.487 -0.489 0.000 1.131 186 N HN 0.089 nan 8.380 nan 0.000 0.505 187 P HA -0.157 nan 4.420 nan 0.000 0.218 187 P C 0.876 178.157 177.300 -0.033 0.000 1.146 187 P CA 1.086 64.203 63.100 0.027 0.000 0.813 187 P CB 0.388 32.183 31.700 0.159 0.000 0.778 188 E N -0.568 119.605 120.200 -0.044 0.000 2.204 188 E HA -0.177 4.178 4.350 0.007 0.000 0.194 188 E C 1.055 177.579 176.600 -0.127 0.000 0.989 188 E CA 1.256 57.619 56.400 -0.062 0.000 0.824 188 E CB -0.327 29.352 29.700 -0.034 0.000 0.756 188 E HN 0.134 nan 8.360 nan 0.000 0.477 189 D N -0.226 120.047 120.400 -0.212 0.000 2.431 189 D HA -0.038 4.606 4.640 0.007 0.000 0.227 189 D C 2.098 178.233 176.300 -0.276 0.000 1.030 189 D CA 1.079 54.927 54.000 -0.252 0.000 0.897 189 D CB 0.449 41.050 40.800 -0.333 0.000 1.058 189 D HN 0.248 nan 8.370 nan 0.000 0.500 190 V N 0.042 119.731 119.914 -0.376 0.000 2.568 190 V HA -0.085 4.040 4.120 0.007 0.000 0.253 190 V C -0.913 175.074 176.094 -0.179 0.000 1.072 190 V CA 1.085 63.136 62.300 -0.416 0.000 1.084 190 V CB -2.114 29.212 31.823 -0.829 0.000 0.676 190 V HN 0.029 nan 8.190 nan 0.000 0.469 191 P HA 0.040 nan 4.420 nan 0.000 0.233 191 P C 1.201 178.484 177.300 -0.029 0.000 1.167 191 P CA 1.835 64.916 63.100 -0.032 0.000 0.770 191 P CB -0.121 31.571 31.700 -0.013 0.000 0.837 192 T N -5.644 108.876 114.554 -0.057 0.000 3.144 192 T HA 0.290 4.644 4.350 0.007 0.000 0.290 192 T C 0.439 175.111 174.700 -0.046 0.000 0.966 192 T CA -0.473 61.605 62.100 -0.037 0.000 0.907 192 T CB -0.738 68.107 68.868 -0.039 0.000 1.152 192 T HN -0.015 nan 8.240 nan 0.000 0.532 193 M N 0.499 120.050 119.600 -0.082 0.000 2.288 193 M HA 0.847 5.331 4.480 0.007 0.000 0.334 193 M C 1.603 177.882 176.300 -0.034 0.000 1.150 193 M CA -0.553 54.691 55.300 -0.093 0.000 1.118 193 M CB 1.171 33.664 32.600 -0.178 0.000 1.501 193 M HN -0.065 nan 8.290 nan 0.000 0.462 194 A N 2.363 125.178 122.820 -0.008 0.000 1.873 194 A HA -0.020 4.304 4.320 0.007 0.000 0.218 194 A C 0.869 178.464 177.584 0.019 0.000 1.193 194 A CA 1.532 53.620 52.037 0.085 0.000 0.629 194 A CB -0.268 18.787 19.000 0.092 0.000 0.826 194 A HN 0.736 nan 8.150 nan 0.000 0.447 195 L N -0.182 120.937 121.223 -0.174 0.000 2.457 195 L HA 0.491 4.836 4.340 0.007 0.000 0.266 195 L C -2.860 173.935 176.870 -0.125 0.000 0.979 195 L CA -2.315 52.445 54.840 -0.133 0.000 0.857 195 L CB 1.666 43.545 42.059 -0.300 0.000 1.213 195 L HN -0.096 nan 8.230 nan 0.000 0.418 196 P HA 0.141 nan 4.420 nan 0.000 0.261 196 P C -2.480 174.882 177.300 0.104 0.000 1.183 196 P CA -0.596 62.440 63.100 -0.106 0.000 0.761 196 P CB -0.211 31.482 31.700 -0.011 0.000 0.785 197 P HA -0.040 nan 4.420 nan 0.000 0.261 197 P C 0.395 177.949 177.300 0.422 0.000 1.183 197 P CA 0.302 63.534 63.100 0.221 0.000 0.761 197 P CB 0.190 32.029 31.700 0.232 0.000 0.785 198 C N 1.578 121.040 119.300 0.271 0.000 2.446 198 C HA -0.061 4.404 4.460 0.007 0.000 0.279 198 C C 1.094 176.137 174.990 0.087 0.000 1.366 198 C CA 0.540 59.629 59.018 0.118 0.000 1.763 198 C CB -1.707 25.991 27.740 -0.070 0.000 1.929 198 C HN 0.657 nan 8.230 nan 0.000 0.509 199 H N 0.583 119.950 119.070 0.496 0.000 2.820 199 H HA 0.136 4.696 4.556 0.007 0.000 0.248 199 H C 1.227 176.856 175.328 0.501 0.000 1.714 199 H CA -0.264 56.001 56.048 0.361 0.000 1.334 199 H CB 0.175 30.070 29.762 0.220 0.000 1.693 199 H HN 0.200 nan 8.280 nan 0.000 0.548 200 T N 1.656 116.500 114.554 0.484 0.000 2.867 200 T HA -0.041 4.314 4.350 0.007 0.000 0.268 200 T C 0.542 175.502 174.700 0.434 0.000 1.057 200 T CA 0.743 63.141 62.100 0.496 0.000 1.136 200 T CB 0.251 69.321 68.868 0.336 0.000 0.874 200 T HN 0.388 nan 8.240 nan 0.000 0.466 201 L N 0.397 121.830 121.223 0.350 0.000 2.703 201 L HA 0.457 4.801 4.340 0.007 0.000 0.257 201 L C -2.065 174.907 176.870 0.171 0.000 0.923 201 L CA -1.222 53.728 54.840 0.183 0.000 0.936 201 L CB 1.236 43.359 42.059 0.107 0.000 1.482 201 L HN 0.301 nan 8.230 nan 0.000 0.432 202 Y N 1.873 122.148 120.300 -0.041 0.000 2.609 202 Y HA 0.805 5.359 4.550 0.007 0.000 0.342 202 Y C -1.120 174.634 175.900 -0.242 0.000 1.058 202 Y CA -0.918 57.082 58.100 -0.167 0.000 1.055 202 Y CB 1.615 39.932 38.460 -0.238 0.000 1.292 202 Y HN 0.706 nan 8.280 nan 0.000 0.476 203 Q N 1.696 121.429 119.800 -0.111 0.000 2.268 203 Q HA 0.482 4.827 4.340 0.007 0.000 0.266 203 Q C -2.323 173.585 176.000 -0.153 0.000 1.006 203 Q CA -0.576 55.146 55.803 -0.134 0.000 0.824 203 Q CB 1.670 30.387 28.738 -0.034 0.000 1.306 203 Q HN 0.694 nan 8.270 nan 0.000 0.424 204 F N 2.455 122.491 119.950 0.144 0.000 2.377 204 F HA 0.537 5.068 4.527 0.007 0.000 0.328 204 F C -0.496 175.422 175.800 0.196 0.000 1.094 204 F CA -0.294 57.797 58.000 0.151 0.000 1.093 204 F CB 1.036 40.095 39.000 0.098 0.000 1.214 204 F HN 0.517 nan 8.300 nan 0.000 0.518 205 Y N 1.016 121.466 120.300 0.250 0.000 2.442 205 Y HA 0.631 5.185 4.550 0.007 0.000 0.330 205 Y C -1.916 174.050 175.900 0.111 0.000 1.100 205 Y CA -1.166 57.021 58.100 0.145 0.000 1.034 205 Y CB 1.512 40.036 38.460 0.106 0.000 1.285 205 Y HN 0.318 nan 8.280 nan 0.000 0.440 206 V N 6.652 126.397 119.914 -0.282 0.000 2.376 206 V HA 0.449 4.573 4.120 0.007 0.000 0.287 206 V C -0.865 175.059 176.094 -0.282 0.000 1.015 206 V CA -0.766 61.404 62.300 -0.216 0.000 0.834 206 V CB 1.431 33.103 31.823 -0.252 0.000 1.001 206 V HN 0.830 nan 8.190 nan 0.000 0.428 207 N N 3.527 122.187 118.700 -0.067 0.000 2.397 207 N HA 0.329 5.074 4.740 0.007 0.000 0.291 207 N C -1.047 174.548 175.510 0.142 0.000 1.065 207 N CA -0.470 52.644 53.050 0.107 0.000 0.884 207 N CB 1.685 40.248 38.487 0.128 0.000 1.551 207 N HN 0.946 nan 8.380 nan 0.000 0.487 208 D N 2.584 123.078 120.400 0.156 0.000 2.697 208 D HA -0.162 4.482 4.640 0.007 0.000 0.235 208 D C 0.769 177.110 176.300 0.068 0.000 1.167 208 D CA 1.316 55.380 54.000 0.107 0.000 0.656 208 D CB -1.711 39.136 40.800 0.079 0.000 1.025 208 D HN 0.989 nan 8.370 nan 0.000 0.419 209 G N -1.083 107.743 108.800 0.044 0.000 2.176 209 G HA2 -0.340 3.624 3.960 0.007 0.000 0.253 209 G HA3 -0.340 3.624 3.960 0.007 0.000 0.253 209 G C 0.121 175.031 174.900 0.017 0.000 0.979 209 G CA 0.316 45.425 45.100 0.015 0.000 0.641 209 G HN 0.736 nan 8.290 nan 0.000 0.530 210 K N -0.246 120.177 120.400 0.039 0.000 2.323 210 K HA 0.718 5.042 4.320 0.007 0.000 0.259 210 K C -0.466 176.179 176.600 0.074 0.000 0.947 210 K CA -0.830 55.491 56.287 0.058 0.000 0.819 210 K CB 2.504 35.055 32.500 0.086 0.000 1.109 210 K HN 0.154 nan 8.250 nan 0.000 0.429 211 L N 2.000 123.260 121.223 0.061 0.000 2.276 211 L HA 0.396 4.740 4.340 0.007 0.000 0.286 211 L C -0.819 176.152 176.870 0.168 0.000 1.061 211 L CA 0.417 55.320 54.840 0.105 0.000 0.807 211 L CB 1.120 43.206 42.059 0.046 0.000 1.177 211 L HN 0.592 nan 8.230 nan 0.000 0.429 212 S N 5.232 121.089 115.700 0.261 0.000 2.648 212 S HA 0.777 5.251 4.470 0.007 0.000 0.305 212 S C -1.059 173.715 174.600 0.290 0.000 1.094 212 S CA -0.668 57.678 58.200 0.242 0.000 0.983 212 S CB 1.893 65.207 63.200 0.189 0.000 1.101 212 S HN 0.683 nan 8.310 nan 0.000 0.514 213 L N 1.500 122.852 121.223 0.216 0.000 2.455 213 L HA 0.559 4.903 4.340 0.007 0.000 0.264 213 L C -1.391 175.537 176.870 0.097 0.000 0.968 213 L CA -0.348 54.565 54.840 0.122 0.000 0.827 213 L CB 2.018 44.130 42.059 0.089 0.000 1.317 213 L HN 0.707 nan 8.230 nan 0.000 0.407 214 Q N 4.250 124.046 119.800 -0.008 0.000 2.331 214 Q HA 0.487 4.832 4.340 0.007 0.000 0.267 214 Q C -1.883 174.091 176.000 -0.044 0.000 1.006 214 Q CA -0.648 55.109 55.803 -0.076 0.000 0.818 214 Q CB 2.186 30.870 28.738 -0.091 0.000 1.276 214 Q HN 0.754 nan 8.270 nan 0.000 0.450 215 L N 4.764 125.922 121.223 -0.109 0.000 2.295 215 L HA 0.398 4.742 4.340 0.007 0.000 0.285 215 L C -1.372 175.449 176.870 -0.082 0.000 1.035 215 L CA -0.790 53.974 54.840 -0.128 0.000 0.806 215 L CB 0.888 42.735 42.059 -0.354 0.000 1.214 215 L HN 0.790 nan 8.230 nan 0.000 0.426 216 Y N 4.808 125.058 120.300 -0.084 0.000 2.454 216 Y HA 0.216 4.771 4.550 0.007 0.000 0.345 216 Y C -0.003 175.900 175.900 0.005 0.000 0.970 216 Y CA -0.204 57.859 58.100 -0.063 0.000 1.204 216 Y CB 0.785 39.215 38.460 -0.049 0.000 1.122 216 Y HN 0.558 nan 8.280 nan 0.000 0.514 217 Q N 6.443 125.987 119.800 -0.427 0.000 2.368 217 Q HA 0.237 4.582 4.340 0.007 0.000 0.256 217 Q C 0.743 176.552 176.000 -0.318 0.000 0.980 217 Q CA -0.695 55.011 55.803 -0.161 0.000 0.887 217 Q CB 0.873 29.646 28.738 0.059 0.000 1.221 217 Q HN 0.952 nan 8.270 nan 0.000 0.458 218 R N 1.395 121.822 120.500 -0.120 0.000 2.115 218 R HA 0.012 4.356 4.340 0.007 0.000 0.230 218 R C 0.317 176.676 176.300 0.098 0.000 1.111 218 R CA 1.009 57.092 56.100 -0.028 0.000 0.976 218 R CB 0.062 30.416 30.300 0.089 0.000 0.870 218 R HN 0.412 nan 8.270 nan 0.000 0.445 219 S N -0.662 115.129 115.700 0.152 0.000 2.535 219 S HA 0.701 5.175 4.470 0.007 0.000 0.272 219 S C -1.458 173.284 174.600 0.236 0.000 1.149 219 S CA -0.517 57.831 58.200 0.246 0.000 0.888 219 S CB 2.259 65.638 63.200 0.298 0.000 1.110 219 S HN 0.330 nan 8.310 nan 0.000 0.463 220 A N 2.259 125.151 122.820 0.120 0.000 2.411 220 A HA 0.584 4.908 4.320 0.007 0.000 0.285 220 A C -0.836 176.446 177.584 -0.505 0.000 1.129 220 A CA -0.548 51.491 52.037 0.003 0.000 0.736 220 A CB 1.054 20.171 19.000 0.195 0.000 1.186 220 A HN 0.844 nan 8.150 nan 0.000 0.445 221 D N 3.438 123.725 120.400 -0.188 0.000 2.348 221 D HA 0.136 4.781 4.640 0.007 0.000 0.259 221 D C 1.031 177.359 176.300 0.047 0.000 1.296 221 D CA 0.001 53.973 54.000 -0.046 0.000 0.931 221 D CB 0.267 41.282 40.800 0.357 0.000 1.067 221 D HN 0.494 nan 8.370 nan 0.000 0.503 222 I N 3.439 123.992 120.570 -0.028 0.000 2.179 222 I HA -0.248 3.926 4.170 0.007 0.000 0.242 222 I C 1.957 178.234 176.117 0.267 0.000 1.088 222 I CA 0.690 62.031 61.300 0.069 0.000 1.357 222 I CB -0.258 37.687 38.000 -0.092 0.000 1.051 222 I HN 0.364 nan 8.210 nan 0.000 0.409 223 F N 1.448 121.492 119.950 0.156 0.000 2.051 223 F HA -0.205 4.326 4.527 0.007 0.000 0.296 223 F C 2.030 177.871 175.800 0.067 0.000 1.122 223 F CA 1.834 59.892 58.000 0.097 0.000 1.201 223 F CB -0.195 38.746 39.000 -0.098 0.000 0.978 223 F HN -0.138 nan 8.300 nan 0.000 0.472 224 L N -0.567 120.610 121.223 -0.077 0.000 2.168 224 L HA 0.233 4.578 4.340 0.007 0.000 0.203 224 L C 2.708 179.570 176.870 -0.013 0.000 1.078 224 L CA 1.460 56.218 54.840 -0.137 0.000 0.780 224 L CB -1.682 40.355 42.059 -0.037 0.000 0.939 224 L HN 0.179 nan 8.230 nan 0.000 0.451 225 G N -0.550 108.316 108.800 0.110 0.000 2.425 225 G HA2 -0.083 3.882 3.960 0.007 0.000 0.213 225 G HA3 -0.083 3.882 3.960 0.007 0.000 0.213 225 G C 1.581 176.660 174.900 0.298 0.000 1.201 225 G CA 0.802 46.015 45.100 0.188 0.000 0.799 225 G HN 0.127 nan 8.290 nan 0.000 0.534 226 V N 2.449 122.544 119.914 0.302 0.000 2.278 226 V HA -0.169 3.956 4.120 0.007 0.000 0.251 226 V C 0.376 176.648 176.094 0.297 0.000 1.062 226 V CA 2.545 65.079 62.300 0.390 0.000 1.038 226 V CB -1.312 30.769 31.823 0.430 0.000 0.646 226 V HN 0.304 nan 8.190 nan 0.000 0.447 227 P HA -0.148 nan 4.420 nan 0.000 0.214 227 P C 1.697 179.024 177.300 0.045 0.000 1.163 227 P CA 1.527 64.566 63.100 -0.102 0.000 0.883 227 P CB -0.182 31.393 31.700 -0.208 0.000 0.788 228 F N 0.113 120.070 119.950 0.011 0.000 2.120 228 F HA -0.218 4.314 4.527 0.008 0.000 0.300 228 F C 1.988 177.857 175.800 0.116 0.000 1.095 228 F CA 1.833 59.872 58.000 0.066 0.000 1.249 228 F CB -1.346 37.709 39.000 0.093 0.000 0.995 228 F HN -0.011 nan 8.300 nan 0.000 0.480 229 N N -0.007 118.931 118.700 0.396 0.000 2.270 229 N HA -0.102 4.643 4.740 0.007 0.000 0.181 229 N C 1.846 177.491 175.510 0.225 0.000 1.016 229 N CA 1.042 54.306 53.050 0.356 0.000 0.870 229 N CB -0.143 38.659 38.487 0.525 0.000 0.979 229 N HN 0.215 nan 8.380 nan 0.000 0.431 230 I N 1.163 121.870 120.570 0.228 0.000 2.179 230 I HA -0.225 3.950 4.170 0.007 0.000 0.242 230 I C 2.510 178.452 176.117 -0.291 0.000 1.088 230 I CA 0.883 62.209 61.300 0.042 0.000 1.357 230 I CB -0.349 37.646 38.000 -0.007 0.000 1.051 230 I HN 0.161 nan 8.210 nan 0.000 0.409 231 A N 0.224 122.942 122.820 -0.170 0.000 1.898 231 A HA -0.162 4.163 4.320 0.007 0.000 0.216 231 A C 2.491 180.087 177.584 0.019 0.000 1.181 231 A CA 1.960 53.947 52.037 -0.084 0.000 0.620 231 A CB -0.730 18.309 19.000 0.065 0.000 0.819 231 A HN 0.373 nan 8.150 nan 0.000 0.442 232 S N -0.953 114.728 115.700 -0.032 0.000 2.359 232 S HA -0.219 4.255 4.470 0.007 0.000 0.223 232 S C 1.832 176.225 174.600 -0.345 0.000 1.039 232 S CA 1.980 60.100 58.200 -0.134 0.000 1.042 232 S CB -0.639 62.492 63.200 -0.114 0.000 0.915 232 S HN 0.682 nan 8.310 nan 0.000 0.439 233 Y N 1.211 121.278 120.300 -0.387 0.000 2.337 233 Y HA 0.167 4.721 4.550 0.007 0.000 0.293 233 Y C 2.560 178.004 175.900 -0.760 0.000 1.123 233 Y CA 0.413 58.141 58.100 -0.619 0.000 1.201 233 Y CB -0.543 37.460 38.460 -0.761 0.000 1.011 233 Y HN 0.268 nan 8.280 nan 0.000 0.545 234 A N -0.266 122.097 122.820 -0.762 0.000 1.969 234 A HA -0.152 4.172 4.320 0.007 0.000 0.218 234 A C 2.096 179.768 177.584 0.147 0.000 1.169 234 A CA 1.353 53.158 52.037 -0.387 0.000 0.635 234 A CB -0.854 17.824 19.000 -0.537 0.000 0.810 234 A HN 0.411 nan 8.150 nan 0.000 0.445 235 L N -0.719 120.625 121.223 0.200 0.000 2.027 235 L HA -0.081 4.264 4.340 0.007 0.000 0.206 235 L C 2.232 179.168 176.870 0.108 0.000 1.074 235 L CA 1.959 56.954 54.840 0.258 0.000 0.745 235 L CB -0.676 41.473 42.059 0.149 0.000 0.898 235 L HN 0.352 nan 8.230 nan 0.000 0.433 236 L N -0.902 120.298 121.223 -0.037 0.000 2.079 236 L HA -0.199 4.145 4.340 0.007 0.000 0.210 236 L C 2.295 179.197 176.870 0.053 0.000 1.081 236 L CA 2.436 57.244 54.840 -0.053 0.000 0.752 236 L CB -1.010 40.906 42.059 -0.240 0.000 0.896 236 L HN 0.392 nan 8.230 nan 0.000 0.433 237 T N -1.569 113.031 114.554 0.076 0.000 2.652 237 T HA -0.229 4.126 4.350 0.007 0.000 0.267 237 T C 1.806 176.561 174.700 0.092 0.000 1.039 237 T CA 1.713 63.898 62.100 0.142 0.000 1.153 237 T CB -0.618 68.316 68.868 0.109 0.000 0.863 237 T HN 0.480 nan 8.240 nan 0.000 0.428 238 H N 0.947 120.072 119.070 0.092 0.000 2.319 238 H HA 0.010 4.570 4.556 0.007 0.000 0.299 238 H C 2.461 177.806 175.328 0.028 0.000 1.092 238 H CA 1.353 57.449 56.048 0.080 0.000 1.302 238 H CB -0.476 29.342 29.762 0.093 0.000 1.373 238 H HN 0.266 nan 8.280 nan 0.000 0.497 239 L N -0.028 121.251 121.223 0.094 0.000 2.012 239 L HA -0.185 4.159 4.340 0.007 0.000 0.210 239 L C 2.789 179.600 176.870 -0.097 0.000 1.073 239 L CA 0.893 55.688 54.840 -0.076 0.000 0.748 239 L CB -0.428 41.541 42.059 -0.149 0.000 0.891 239 L HN 0.058 nan 8.230 nan 0.000 0.431 240 V N -0.167 119.694 119.914 -0.088 0.000 2.358 240 V HA -0.280 3.844 4.120 0.007 0.000 0.246 240 V C 2.723 178.727 176.094 -0.150 0.000 1.047 240 V CA 1.700 63.889 62.300 -0.185 0.000 1.035 240 V CB -0.824 30.815 31.823 -0.307 0.000 0.658 240 V HN 0.490 nan 8.190 nan 0.000 0.452 241 A N -0.462 122.323 122.820 -0.059 0.000 1.883 241 A HA -0.339 3.985 4.320 0.007 0.000 0.217 241 A C 2.095 179.688 177.584 0.014 0.000 1.186 241 A CA 2.541 54.561 52.037 -0.028 0.000 0.624 241 A CB -0.897 18.104 19.000 0.002 0.000 0.822 241 A HN 0.737 nan 8.150 nan 0.000 0.444 242 H N -0.231 118.819 119.070 -0.032 0.000 2.290 242 H HA -0.169 4.392 4.556 0.007 0.000 0.298 242 H C 2.037 177.390 175.328 0.041 0.000 1.087 242 H CA 2.219 58.279 56.048 0.020 0.000 1.291 242 H CB -0.223 29.534 29.762 -0.008 0.000 1.369 242 H HN 0.623 nan 8.280 nan 0.000 0.492 243 E N -0.625 119.541 120.200 -0.055 0.000 2.160 243 E HA -0.153 4.201 4.350 0.007 0.000 0.195 243 E C 1.468 177.979 176.600 -0.150 0.000 0.991 243 E CA 1.632 57.959 56.400 -0.121 0.000 0.810 243 E CB -0.347 29.228 29.700 -0.209 0.000 0.742 243 E HN 0.562 nan 8.360 nan 0.000 0.466 244 C N -0.029 119.178 119.300 -0.154 0.000 2.697 244 C HA 0.432 4.896 4.460 0.007 0.000 0.267 244 C C 1.428 176.332 174.990 -0.144 0.000 1.278 244 C CA 0.188 59.110 59.018 -0.161 0.000 1.708 244 C CB -0.873 26.759 27.740 -0.180 0.000 1.860 244 C HN 0.695 nan 8.230 nan 0.000 0.589 245 G N 1.222 109.942 108.800 -0.134 0.000 2.225 245 G HA2 -0.228 3.736 3.960 0.007 0.000 0.264 245 G HA3 -0.228 3.736 3.960 0.007 0.000 0.264 245 G C -0.278 174.577 174.900 -0.075 0.000 1.060 245 G CA 0.015 45.044 45.100 -0.119 0.000 0.833 245 G HN 0.537 nan 8.290 nan 0.000 0.498 246 L N -1.036 120.155 121.223 -0.055 0.000 2.322 246 L HA 0.734 5.078 4.340 0.007 0.000 0.269 246 L C 0.620 177.492 176.870 0.002 0.000 1.012 246 L CA -1.213 53.605 54.840 -0.037 0.000 0.815 246 L CB 1.615 43.640 42.059 -0.057 0.000 1.295 246 L HN 0.197 nan 8.230 nan 0.000 0.438 247 E N 0.053 120.260 120.200 0.012 0.000 2.342 247 E HA 0.303 4.658 4.350 0.007 0.000 0.257 247 E C -1.127 175.481 176.600 0.014 0.000 1.150 247 E CA -0.290 56.127 56.400 0.029 0.000 0.926 247 E CB 1.665 31.388 29.700 0.037 0.000 1.074 247 E HN 0.234 nan 8.360 nan 0.000 0.449 248 V N 2.086 121.998 119.914 -0.003 0.000 2.472 248 V HA 0.617 4.741 4.120 0.007 0.000 0.290 248 V C 0.552 176.649 176.094 0.003 0.000 1.037 248 V CA 0.558 62.822 62.300 -0.060 0.000 0.908 248 V CB 1.167 32.828 31.823 -0.271 0.000 0.985 248 V HN 0.772 nan 8.190 nan 0.000 0.454 249 G N 4.643 113.466 108.800 0.037 0.000 3.387 249 G HA2 0.367 4.331 3.960 0.007 0.000 0.195 249 G HA3 0.367 4.331 3.960 0.007 0.000 0.195 249 G C -0.226 174.726 174.900 0.087 0.000 1.853 249 G CA -0.234 44.912 45.100 0.077 0.000 0.879 249 G HN 0.630 nan 8.290 nan 0.000 0.651 250 E N -0.681 119.580 120.200 0.102 0.000 2.207 250 E HA 0.459 4.813 4.350 0.007 0.000 0.270 250 E C -1.715 175.003 176.600 0.197 0.000 0.927 250 E CA -0.704 55.768 56.400 0.120 0.000 0.799 250 E CB 2.621 32.348 29.700 0.045 0.000 1.172 250 E HN 0.181 nan 8.360 nan 0.000 0.404 251 F N 2.889 122.899 119.950 0.100 0.000 2.415 251 F HA 0.460 4.991 4.527 0.007 0.000 0.348 251 F C -1.170 174.706 175.800 0.126 0.000 1.119 251 F CA -0.931 57.130 58.000 0.102 0.000 1.069 251 F CB 0.413 39.483 39.000 0.117 0.000 1.124 251 F HN 0.262 nan 8.300 nan 0.000 0.472 252 I N 6.329 126.571 120.570 -0.547 0.000 2.382 252 I HA 0.225 4.399 4.170 0.007 0.000 0.286 252 I C -0.737 174.872 176.117 -0.847 0.000 1.002 252 I CA -0.348 60.607 61.300 -0.574 0.000 1.135 252 I CB 1.340 39.167 38.000 -0.288 0.000 1.288 252 I HN 0.597 nan 8.210 nan 0.000 0.448 253 H N 4.811 123.367 119.070 -0.857 0.000 2.640 253 H HA 0.454 5.014 4.556 0.007 0.000 0.297 253 H C -0.737 174.233 175.328 -0.596 0.000 1.073 253 H CA -0.356 55.248 56.048 -0.740 0.000 1.305 253 H CB 0.745 30.263 29.762 -0.406 0.000 1.404 253 H HN 0.545 nan 8.280 nan 0.000 0.459 254 T N 5.704 120.031 114.554 -0.379 0.000 2.823 254 T HA 0.287 4.642 4.350 0.007 0.000 0.279 254 T C -0.822 173.536 174.700 -0.570 0.000 0.998 254 T CA -0.471 61.437 62.100 -0.320 0.000 0.994 254 T CB 0.583 69.394 68.868 -0.095 0.000 0.960 254 T HN 0.288 nan 8.240 nan 0.000 0.448 255 F N 0.791 120.638 119.950 -0.171 0.000 2.495 255 F HA 0.585 5.116 4.527 0.007 0.000 0.327 255 F C 1.233 176.831 175.800 -0.337 0.000 1.103 255 F CA -0.868 56.983 58.000 -0.249 0.000 0.949 255 F CB 1.506 40.429 39.000 -0.128 0.000 1.142 255 F HN 0.717 nan 8.300 nan 0.000 0.457 256 G N 0.513 109.190 108.800 -0.205 0.000 2.587 256 G HA2 -0.110 3.855 3.960 0.007 0.000 0.197 256 G HA3 -0.110 3.855 3.960 0.007 0.000 0.197 256 G C -0.305 174.746 174.900 0.251 0.000 1.540 256 G CA 0.161 45.255 45.100 -0.011 0.000 0.910 256 G HN 0.545 nan 8.290 nan 0.000 0.437 257 D N 1.658 122.280 120.400 0.371 0.000 2.453 257 D HA 0.459 5.104 4.640 0.007 0.000 0.223 257 D C 0.105 176.557 176.300 0.253 0.000 1.183 257 D CA -0.318 53.887 54.000 0.341 0.000 0.933 257 D CB 0.257 41.219 40.800 0.270 0.000 1.038 257 D HN 0.304 nan 8.370 nan 0.000 0.513 258 A N 5.338 128.206 122.820 0.079 0.000 2.347 258 A HA 0.426 4.750 4.320 0.007 0.000 0.287 258 A C -0.064 177.438 177.584 -0.137 0.000 1.199 258 A CA -0.434 51.484 52.037 -0.197 0.000 0.851 258 A CB 0.180 18.832 19.000 -0.579 0.000 1.118 258 A HN 0.714 nan 8.150 nan 0.000 0.525 259 H N 1.231 120.216 119.070 -0.142 0.000 2.895 259 H HA 0.638 5.198 4.556 0.007 0.000 0.373 259 H C -2.087 173.171 175.328 -0.115 0.000 1.174 259 H CA -1.304 54.652 56.048 -0.154 0.000 1.144 259 H CB 1.140 30.756 29.762 -0.243 0.000 1.793 259 H HN 0.385 nan 8.280 nan 0.000 0.551 260 L N 3.138 124.396 121.223 0.060 0.000 2.276 260 L HA 0.256 4.600 4.340 0.007 0.000 0.286 260 L C -0.754 176.200 176.870 0.140 0.000 1.024 260 L CA -0.739 54.181 54.840 0.135 0.000 0.826 260 L CB -0.190 41.946 42.059 0.127 0.000 1.211 260 L HN 0.562 nan 8.230 nan 0.000 0.422 261 Y N 2.996 123.457 120.300 0.267 0.000 2.652 261 Y HA -0.077 4.477 4.550 0.007 0.000 0.344 261 Y C 1.604 177.528 175.900 0.040 0.000 1.254 261 Y CA 0.547 58.686 58.100 0.066 0.000 1.480 261 Y CB 0.539 38.895 38.460 -0.174 0.000 1.345 261 Y HN 0.411 nan 8.280 nan 0.000 0.617 262 V N 1.889 121.933 119.914 0.217 0.000 2.343 262 V HA -0.295 3.829 4.120 0.007 0.000 0.247 262 V C 1.346 177.512 176.094 0.119 0.000 1.051 262 V CA 2.208 64.642 62.300 0.223 0.000 1.036 262 V CB -0.472 31.489 31.823 0.229 0.000 0.654 262 V HN 0.908 nan 8.190 nan 0.000 0.451 263 N N -1.046 117.657 118.700 0.006 0.000 2.410 263 N HA -0.010 4.734 4.740 0.007 0.000 0.231 263 N C 0.509 175.977 175.510 -0.070 0.000 1.172 263 N CA 0.377 53.397 53.050 -0.049 0.000 0.849 263 N CB -0.725 37.721 38.487 -0.070 0.000 1.116 263 N HN 0.676 nan 8.380 nan 0.000 0.485 264 H N -1.059 118.040 119.070 0.049 0.000 3.052 264 H HA 0.284 4.845 4.556 0.007 0.000 0.257 264 H C 1.176 176.396 175.328 -0.180 0.000 1.193 264 H CA -0.494 55.485 56.048 -0.114 0.000 1.072 264 H CB 0.891 30.653 29.762 0.001 0.000 1.685 264 H HN 0.017 nan 8.280 nan 0.000 0.630 265 L N 0.799 122.038 121.223 0.026 0.000 2.056 265 L HA -0.152 4.192 4.340 0.007 0.000 0.207 265 L C 1.358 178.187 176.870 -0.069 0.000 1.078 265 L CA 1.717 56.545 54.840 -0.021 0.000 0.749 265 L CB -0.297 41.757 42.059 -0.009 0.000 0.901 265 L HN 0.430 nan 8.230 nan 0.000 0.433 266 D N -0.512 119.847 120.400 -0.068 0.000 2.144 266 D HA -0.176 4.468 4.640 0.007 0.000 0.200 266 D C 2.230 178.460 176.300 -0.116 0.000 0.978 266 D CA 0.886 54.843 54.000 -0.071 0.000 0.833 266 D CB -0.006 40.767 40.800 -0.044 0.000 0.961 266 D HN 0.261 nan 8.370 nan 0.000 0.470 267 Q N 0.158 119.819 119.800 -0.231 0.000 2.124 267 Q HA -0.091 4.253 4.340 0.007 0.000 0.202 267 Q C 2.077 177.889 176.000 -0.313 0.000 0.977 267 Q CA 0.594 56.158 55.803 -0.399 0.000 0.850 267 Q CB -0.155 27.984 28.738 -0.999 0.000 0.901 267 Q HN 0.244 nan 8.270 nan 0.000 0.429 268 I N 0.261 120.669 120.570 -0.269 0.000 2.286 268 I HA -0.206 3.968 4.170 0.007 0.000 0.245 268 I C 1.484 177.598 176.117 -0.004 0.000 1.104 268 I CA 1.377 62.659 61.300 -0.030 0.000 1.397 268 I CB -0.064 37.954 38.000 0.030 0.000 1.072 268 I HN -0.001 nan 8.210 nan 0.000 0.417 269 K N 0.263 120.638 120.400 -0.041 0.000 2.103 269 K HA -0.273 4.051 4.320 0.007 0.000 0.207 269 K C 2.025 178.616 176.600 -0.016 0.000 1.048 269 K CA 1.844 58.113 56.287 -0.031 0.000 0.930 269 K CB -0.465 32.011 32.500 -0.040 0.000 0.716 269 K HN 0.547 nan 8.250 nan 0.000 0.444 270 E N 1.368 121.559 120.200 -0.015 0.000 2.058 270 E HA -0.254 4.100 4.350 0.007 0.000 0.194 270 E C 2.205 178.809 176.600 0.007 0.000 0.997 270 E CA 1.416 57.818 56.400 0.003 0.000 0.801 270 E CB 0.004 29.712 29.700 0.014 0.000 0.746 270 E HN 0.308 nan 8.360 nan 0.000 0.450 271 Q N -0.433 119.391 119.800 0.041 0.000 2.119 271 Q HA -0.115 4.229 4.340 0.007 0.000 0.201 271 Q C 2.013 178.010 176.000 -0.004 0.000 0.972 271 Q CA 0.818 56.647 55.803 0.042 0.000 0.847 271 Q CB 0.067 28.915 28.738 0.183 0.000 0.903 271 Q HN 0.333 nan 8.270 nan 0.000 0.433 272 L N 0.910 122.141 121.223 0.013 0.000 2.353 272 L HA -0.103 4.241 4.340 0.007 0.000 0.220 272 L C 2.201 179.057 176.870 -0.023 0.000 1.133 272 L CA 1.737 56.576 54.840 -0.003 0.000 0.798 272 L CB -1.085 40.970 42.059 -0.007 0.000 0.922 272 L HN 0.328 nan 8.230 nan 0.000 0.445 273 S N -1.940 113.739 115.700 -0.034 0.000 2.575 273 S HA 0.094 4.569 4.470 0.007 0.000 0.215 273 S C 1.002 175.566 174.600 -0.061 0.000 0.966 273 S CA -0.434 57.748 58.200 -0.030 0.000 0.911 273 S CB 0.220 63.413 63.200 -0.013 0.000 0.780 273 S HN 0.212 nan 8.310 nan 0.000 0.514 274 R N 1.467 121.873 120.500 -0.156 0.000 2.500 274 R HA 0.505 4.850 4.340 0.007 0.000 0.275 274 R C -0.656 175.517 176.300 -0.212 0.000 1.051 274 R CA 0.095 55.972 56.100 -0.371 0.000 1.088 274 R CB 0.870 30.673 30.300 -0.828 0.000 1.063 274 R HN 0.108 nan 8.270 nan 0.000 0.511 275 T N 4.746 119.245 114.554 -0.092 0.000 2.788 275 T HA 0.283 4.637 4.350 0.007 0.000 0.296 275 T C -2.383 172.404 174.700 0.144 0.000 1.009 275 T CA -1.663 60.477 62.100 0.067 0.000 0.949 275 T CB 1.402 70.348 68.868 0.131 0.000 0.946 275 T HN 0.329 nan 8.240 nan 0.000 0.453 276 P HA 0.011 nan 4.420 nan 0.000 0.263 276 P C 0.021 177.408 177.300 0.145 0.000 1.168 276 P CA 0.185 63.362 63.100 0.127 0.000 0.759 276 P CB 0.527 32.289 31.700 0.104 0.000 0.782 277 R N 4.048 124.637 120.500 0.148 0.000 2.643 277 R HA 0.460 4.804 4.340 0.007 0.000 0.272 277 R C -2.305 174.045 176.300 0.082 0.000 0.995 277 R CA -2.186 53.974 56.100 0.100 0.000 1.032 277 R CB -0.139 30.201 30.300 0.066 0.000 1.126 277 R HN 0.303 nan 8.270 nan 0.000 0.505 278 P HA -0.128 nan 4.420 nan 0.000 0.263 278 P C -0.738 176.607 177.300 0.075 0.000 1.168 278 P CA 0.534 63.672 63.100 0.062 0.000 0.759 278 P CB 0.356 32.083 31.700 0.045 0.000 0.782 279 A N 6.041 128.911 122.820 0.084 0.000 2.425 279 A HA 0.409 4.733 4.320 0.007 0.000 0.249 279 A C -1.795 175.846 177.584 0.095 0.000 1.084 279 A CA -1.051 51.045 52.037 0.099 0.000 0.781 279 A CB -0.865 18.193 19.000 0.095 0.000 1.019 279 A HN 0.417 nan 8.150 nan 0.000 0.490 280 P HA 0.233 nan 4.420 nan 0.000 0.271 280 P C -0.169 177.156 177.300 0.042 0.000 1.244 280 P CA 0.126 63.269 63.100 0.072 0.000 0.793 280 P CB 0.448 32.186 31.700 0.064 0.000 0.984 281 T N -1.522 113.020 114.554 -0.019 0.000 2.863 281 T HA 0.532 4.887 4.350 0.007 0.000 0.285 281 T C -0.388 174.223 174.700 -0.148 0.000 1.009 281 T CA -0.930 61.154 62.100 -0.027 0.000 0.989 281 T CB 1.058 69.930 68.868 0.007 0.000 1.004 281 T HN 0.220 nan 8.240 nan 0.000 0.455 282 L N 2.028 123.130 121.223 -0.201 0.000 2.312 282 L HA 0.573 4.917 4.340 0.007 0.000 0.281 282 L C -0.099 176.644 176.870 -0.213 0.000 1.070 282 L CA -0.137 54.475 54.840 -0.380 0.000 0.805 282 L CB 1.423 43.056 42.059 -0.710 0.000 1.174 282 L HN 0.853 nan 8.230 nan 0.000 0.434 283 Q N 3.342 123.027 119.800 -0.191 0.000 2.357 283 Q HA 0.546 4.891 4.340 0.007 0.000 0.266 283 Q C -1.613 174.315 176.000 -0.120 0.000 1.021 283 Q CA -0.423 55.313 55.803 -0.113 0.000 0.784 283 Q CB 1.147 29.833 28.738 -0.087 0.000 1.243 283 Q HN 0.497 nan 8.270 nan 0.000 0.465 284 L N 2.765 123.918 121.223 -0.118 0.000 2.334 284 L HA 0.414 4.759 4.340 0.007 0.000 0.275 284 L C 0.089 176.853 176.870 -0.177 0.000 1.036 284 L CA -0.596 54.134 54.840 -0.184 0.000 0.807 284 L CB 1.363 43.199 42.059 -0.371 0.000 1.231 284 L HN 0.671 nan 8.230 nan 0.000 0.438 285 N N 3.816 122.396 118.700 -0.200 0.000 2.332 285 N HA -0.040 4.704 4.740 0.007 0.000 0.274 285 N C -1.865 173.624 175.510 -0.035 0.000 1.351 285 N CA -0.603 52.349 53.050 -0.163 0.000 0.875 285 N CB 0.976 39.268 38.487 -0.326 0.000 1.140 285 N HN 0.317 nan 8.380 nan 0.000 0.489 286 P HA 0.036 nan 4.420 nan 0.000 0.233 286 P C -0.057 177.283 177.300 0.068 0.000 1.167 286 P CA 0.934 64.103 63.100 0.114 0.000 0.770 286 P CB 0.438 32.198 31.700 0.099 0.000 0.837 287 D N -1.304 119.102 120.400 0.009 0.000 2.431 287 D HA 0.120 4.765 4.640 0.007 0.000 0.213 287 D C 0.329 176.663 176.300 0.055 0.000 1.130 287 D CA 0.236 54.279 54.000 0.073 0.000 0.834 287 D CB 0.906 41.734 40.800 0.047 0.000 0.985 287 D HN 0.173 nan 8.370 nan 0.000 0.504 288 K N 0.160 120.512 120.400 -0.079 0.000 2.427 288 K HA 0.286 4.610 4.320 0.007 0.000 0.252 288 K C -0.037 176.601 176.600 0.064 0.000 0.931 288 K CA -0.508 55.813 56.287 0.055 0.000 0.793 288 K CB 1.916 34.396 32.500 -0.034 0.000 1.211 288 K HN -0.100 nan 8.250 nan 0.000 0.426 289 H N 0.503 119.780 119.070 0.346 0.000 3.643 289 H HA 0.006 4.566 4.556 0.007 0.000 0.256 289 H C -0.652 174.721 175.328 0.076 0.000 1.107 289 H CA -0.103 56.062 56.048 0.194 0.000 1.175 289 H CB 1.054 30.776 29.762 -0.066 0.000 1.519 289 H HN 0.609 nan 8.280 nan 0.000 0.565 290 D N 2.391 122.924 120.400 0.222 0.000 2.422 290 D HA 0.063 4.707 4.640 0.007 0.000 0.227 290 D C 1.518 177.850 176.300 0.052 0.000 1.190 290 D CA -0.397 53.641 54.000 0.063 0.000 0.905 290 D CB 0.241 41.103 40.800 0.103 0.000 1.034 290 D HN 0.351 nan 8.370 nan 0.000 0.507 291 I N -0.097 120.305 120.570 -0.279 0.000 2.676 291 I HA -0.024 4.150 4.170 0.007 0.000 0.259 291 I C 0.807 176.953 176.117 0.048 0.000 1.194 291 I CA 0.451 61.477 61.300 -0.458 0.000 1.473 291 I CB -0.337 37.283 38.000 -0.633 0.000 1.096 291 I HN 0.139 nan 8.210 nan 0.000 0.443 292 F N 1.469 121.486 119.950 0.110 0.000 2.604 292 F HA -0.003 4.528 4.527 0.007 0.000 0.298 292 F C 1.604 177.556 175.800 0.253 0.000 1.131 292 F CA 0.573 58.695 58.000 0.203 0.000 1.457 292 F CB -0.796 38.287 39.000 0.139 0.000 1.095 292 F HN 0.248 nan 8.300 nan 0.000 0.574 293 D N -1.190 119.457 120.400 0.413 0.000 2.462 293 D HA 0.031 4.676 4.640 0.007 0.000 0.221 293 D C -0.167 176.380 176.300 0.411 0.000 1.173 293 D CA -0.029 54.160 54.000 0.315 0.000 0.831 293 D CB -0.150 40.788 40.800 0.230 0.000 1.001 293 D HN -0.178 nan 8.370 nan 0.000 0.499 294 F N 1.374 121.456 119.950 0.219 0.000 2.399 294 F HA 0.283 4.814 4.527 0.007 0.000 0.342 294 F C 1.010 176.921 175.800 0.185 0.000 1.106 294 F CA -0.417 57.670 58.000 0.146 0.000 1.196 294 F CB 0.785 39.836 39.000 0.084 0.000 1.163 294 F HN -0.120 nan 8.300 nan 0.000 0.547 295 D N 2.712 123.178 120.400 0.111 0.000 2.467 295 D HA 0.241 4.885 4.640 0.007 0.000 0.245 295 D C 1.341 177.652 176.300 0.020 0.000 1.038 295 D CA -0.411 53.654 54.000 0.108 0.000 1.038 295 D CB 1.217 42.042 40.800 0.042 0.000 1.278 295 D HN 0.281 nan 8.370 nan 0.000 0.564 296 M N 0.151 119.761 119.600 0.017 0.000 2.144 296 M HA -0.150 4.334 4.480 0.007 0.000 0.260 296 M C 1.496 177.755 176.300 -0.069 0.000 1.067 296 M CA 1.687 56.962 55.300 -0.043 0.000 1.095 296 M CB -0.615 31.962 32.600 -0.038 0.000 1.365 296 M HN 0.285 nan 8.290 nan 0.000 0.406 297 K N -0.099 120.256 120.400 -0.076 0.000 2.365 297 K HA -0.095 4.229 4.320 0.007 0.000 0.199 297 K C 1.221 177.723 176.600 -0.163 0.000 1.045 297 K CA 0.556 56.785 56.287 -0.097 0.000 0.962 297 K CB 0.010 32.462 32.500 -0.081 0.000 0.759 297 K HN 0.283 nan 8.250 nan 0.000 0.469 298 D N 0.537 120.782 120.400 -0.259 0.000 2.312 298 D HA -0.022 4.622 4.640 0.007 0.000 0.211 298 D C 0.234 176.381 176.300 -0.255 0.000 0.964 298 D CA 0.926 54.643 54.000 -0.471 0.000 0.877 298 D CB 0.236 40.346 40.800 -1.150 0.000 0.924 298 D HN 0.185 nan 8.370 nan 0.000 0.515 299 I N 0.624 121.126 120.570 -0.113 0.000 2.410 299 I HA 0.269 4.443 4.170 0.007 0.000 0.286 299 I C -0.138 175.955 176.117 -0.040 0.000 1.009 299 I CA -0.540 60.734 61.300 -0.044 0.000 1.111 299 I CB 1.759 39.747 38.000 -0.020 0.000 1.262 299 I HN -0.466 nan 8.210 nan 0.000 0.443 300 K N 5.320 125.689 120.400 -0.051 0.000 2.422 300 K HA 0.638 4.963 4.320 0.007 0.000 0.251 300 K C -1.589 174.944 176.600 -0.113 0.000 0.933 300 K CA -0.784 55.478 56.287 -0.041 0.000 0.798 300 K CB 2.758 35.226 32.500 -0.053 0.000 1.238 300 K HN 0.300 nan 8.250 nan 0.000 0.428 301 L N 4.239 125.383 121.223 -0.132 0.000 2.296 301 L HA 0.502 4.846 4.340 0.007 0.000 0.286 301 L C -1.486 175.292 176.870 -0.153 0.000 1.023 301 L CA -0.358 54.298 54.840 -0.308 0.000 0.812 301 L CB 0.911 42.591 42.059 -0.632 0.000 1.223 301 L HN 0.515 nan 8.230 nan 0.000 0.421 302 L N 5.326 126.472 121.223 -0.129 0.000 2.317 302 L HA 0.467 4.812 4.340 0.007 0.000 0.281 302 L C 0.272 177.132 176.870 -0.017 0.000 1.024 302 L CA -0.879 53.928 54.840 -0.054 0.000 0.810 302 L CB 1.293 43.324 42.059 -0.046 0.000 1.240 302 L HN 0.733 nan 8.230 nan 0.000 0.427 303 N N 0.573 119.278 118.700 0.008 0.000 2.776 303 N HA -0.276 4.469 4.740 0.007 0.000 0.249 303 N C -0.887 174.661 175.510 0.064 0.000 1.111 303 N CA 0.636 53.699 53.050 0.022 0.000 0.711 303 N CB -1.626 36.870 38.487 0.015 0.000 1.065 303 N HN 0.519 nan 8.380 nan 0.000 0.556 304 Y N 1.314 121.573 120.300 -0.068 0.000 2.359 304 Y HA 0.412 4.966 4.550 0.007 0.000 0.334 304 Y C 0.070 175.947 175.900 -0.039 0.000 1.058 304 Y CA -0.816 57.245 58.100 -0.064 0.000 1.244 304 Y CB 0.830 39.229 38.460 -0.103 0.000 1.187 304 Y HN 0.109 nan 8.280 nan 0.000 0.510 305 D N 8.457 128.538 120.400 -0.532 0.000 2.846 305 D HA 0.244 4.888 4.640 0.007 0.000 0.279 305 D C -3.138 172.895 176.300 -0.446 0.000 1.222 305 D CA -1.595 52.175 54.000 -0.382 0.000 0.769 305 D CB 0.841 41.535 40.800 -0.176 0.000 1.299 305 D HN 0.290 nan 8.370 nan 0.000 0.537 306 P HA 0.244 nan 4.420 nan 0.000 0.284 306 P C -0.206 177.020 177.300 -0.123 0.000 1.258 306 P CA -0.393 62.490 63.100 -0.361 0.000 0.824 306 P CB 0.989 32.416 31.700 -0.456 0.000 1.038 307 Y N 1.838 122.077 120.300 -0.101 0.000 2.385 307 Y HA 0.106 4.660 4.550 0.006 0.000 0.346 307 Y C -1.085 174.802 175.900 -0.022 0.000 1.270 307 Y CA -1.213 56.864 58.100 -0.040 0.000 1.472 307 Y CB -1.104 37.358 38.460 0.002 0.000 1.354 307 Y HN 0.355 nan 8.280 nan 0.000 0.611 308 P HA 0.029 nan 4.420 nan 0.000 0.270 308 P C -0.950 176.432 177.300 0.136 0.000 1.227 308 P CA -0.222 62.947 63.100 0.115 0.000 0.788 308 P CB 0.329 32.090 31.700 0.102 0.000 0.926 309 A N 1.548 124.439 122.820 0.118 0.000 2.425 309 A HA 0.351 4.675 4.320 0.007 0.000 0.242 309 A C 0.369 178.046 177.584 0.155 0.000 1.077 309 A CA -0.121 51.996 52.037 0.132 0.000 0.781 309 A CB -0.581 18.493 19.000 0.123 0.000 1.020 309 A HN 0.444 nan 8.150 nan 0.000 0.494 310 I N 1.314 122.007 120.570 0.205 0.000 2.493 310 I HA 0.274 4.448 4.170 0.007 0.000 0.298 310 I C 0.563 176.835 176.117 0.258 0.000 0.998 310 I CA -0.841 60.609 61.300 0.250 0.000 1.137 310 I CB 1.928 40.151 38.000 0.372 0.000 1.310 310 I HN 0.886 nan 8.210 nan 0.000 0.445 311 K N 5.088 125.597 120.400 0.181 0.000 2.336 311 K HA 0.625 4.950 4.320 0.007 0.000 0.262 311 K C -0.630 176.087 176.600 0.195 0.000 0.992 311 K CA -0.332 56.050 56.287 0.158 0.000 0.927 311 K CB 0.904 33.468 32.500 0.107 0.000 0.956 311 K HN 0.677 nan 8.250 nan 0.000 0.495 312 A N 1.786 124.718 122.820 0.187 0.000 2.569 312 A HA 0.633 4.957 4.320 0.007 0.000 0.290 312 A C -2.707 174.982 177.584 0.176 0.000 1.136 312 A CA -1.460 50.710 52.037 0.221 0.000 0.710 312 A CB 1.410 20.577 19.000 0.279 0.000 1.303 312 A HN 0.774 nan 8.150 nan 0.000 0.413 313 P HA 0.503 nan 4.420 nan 0.000 0.298 313 P C -0.846 176.562 177.300 0.179 0.000 1.314 313 P CA -0.360 62.821 63.100 0.136 0.000 0.854 313 P CB 1.472 33.211 31.700 0.063 0.000 1.019 314 V N 2.843 122.817 119.914 0.099 0.000 2.521 314 V HA 0.251 4.376 4.120 0.007 0.000 0.286 314 V C 1.356 177.432 176.094 -0.031 0.000 1.034 314 V CA -0.246 62.097 62.300 0.073 0.000 1.045 314 V CB 0.034 31.875 31.823 0.030 0.000 0.974 314 V HN 0.824 nan 8.190 nan 0.000 0.480 315 A N 0.000 122.788 122.820 -0.053 0.000 2.254 315 A HA 0.000 4.324 4.320 0.007 0.000 0.244 315 A CA 0.000 51.775 52.037 -0.436 0.000 0.836 315 A CB 0.000 18.782 19.000 -0.363 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486