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 2c91_1_A DATA FIRST_RESID 3 DATA SEQUENCE PLRPATVLGT MEMGRRMDAS ASAASVRAFL ERGHSELDTA FMYCDGQSEN DATA SEQUENCE ILGGLGLGLG SGDCTVKIAT KANPWEGKSL KPDSIRSQLE TSLKRLQCPR DATA SEQUENCE VDLFYLHAPD HSTPVEETLC ACHQLHQEGK FVELGLSNYA SWEVAEICTL DATA SEQUENCE CKSNGWILPT VYQGMYNATT RQVEAELLPC LRHFGLRFYA YNPLAGGLLT DATA SEQUENCE GKYKYEDKDG KQPVGRFFGN NWAETYRNRF WKEHHFEAIA LVEKALQTTY DATA SEQUENCE GTNAPRMTSA ALRWMYHHSQ LQGTRGDAVI LGMSSLEQLE QNLAATEEGP DATA SEQUENCE LEPAVVEAFD QAWNMVAHEC PNYFR 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.305 177.300 0.008 0.000 1.155 3 P CA 0.000 63.102 63.100 0.003 0.000 0.800 3 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 4 L N -0.880 120.349 121.223 0.010 0.000 2.506 4 L HA 0.588 5.078 4.340 0.249 0.000 0.281 4 L C 1.011 177.885 176.870 0.007 0.000 1.228 4 L CA -0.679 54.169 54.840 0.014 0.000 0.850 4 L CB 0.191 42.262 42.059 0.020 0.000 1.110 4 L HN 0.813 nan 8.230 nan 0.000 0.496 5 R N 1.474 121.979 120.500 0.009 0.000 2.738 5 R HA 0.398 4.887 4.340 0.249 0.000 0.268 5 R C -2.384 173.943 176.300 0.046 0.000 1.062 5 R CA -1.354 54.747 56.100 0.002 0.000 1.158 5 R CB -0.575 29.715 30.300 -0.017 0.000 1.046 5 R HN 0.445 nan 8.270 nan 0.000 0.493 6 P HA -0.057 nan 4.420 nan 0.000 0.267 6 P C -0.700 176.671 177.300 0.119 0.000 1.201 6 P CA 0.313 63.431 63.100 0.030 0.000 0.775 6 P CB 0.507 32.136 31.700 -0.119 0.000 0.854 7 A N 2.283 125.137 122.820 0.057 0.000 2.296 7 A HA 0.523 4.992 4.320 0.249 0.000 0.264 7 A C -0.014 177.591 177.584 0.035 0.000 1.097 7 A CA 0.197 52.274 52.037 0.066 0.000 0.811 7 A CB -0.084 18.931 19.000 0.024 0.000 1.072 7 A HN 0.499 nan 8.150 nan 0.000 0.495 8 T N 0.391 114.938 114.554 -0.011 0.000 2.812 8 T HA 0.543 5.042 4.350 0.249 0.000 0.282 8 T C -0.771 173.941 174.700 0.020 0.000 0.990 8 T CA -0.296 61.752 62.100 -0.086 0.000 0.960 8 T CB 1.217 69.829 68.868 -0.428 0.000 0.948 8 T HN 0.477 nan 8.240 nan 0.000 0.438 9 V N 3.623 123.539 119.914 0.003 0.000 2.680 9 V HA 0.519 4.788 4.120 0.249 0.000 0.309 9 V C -0.574 175.412 176.094 -0.181 0.000 1.052 9 V CA -1.007 61.284 62.300 -0.014 0.000 0.908 9 V CB 2.041 33.781 31.823 -0.139 0.000 1.001 9 V HN 0.704 nan 8.190 nan 0.000 0.431 10 L N 3.953 124.843 121.223 -0.554 0.000 2.260 10 L HA 0.723 5.212 4.340 0.249 0.000 0.289 10 L C 0.703 177.376 176.870 -0.328 0.000 1.057 10 L CA 0.409 54.837 54.840 -0.686 0.000 0.811 10 L CB 0.694 41.970 42.059 -1.306 0.000 1.184 10 L HN 0.775 nan 8.230 nan 0.000 0.429 11 G N 2.180 110.857 108.800 -0.205 0.000 2.403 11 G HA2 0.397 4.506 3.960 0.249 0.000 0.259 11 G HA3 0.397 4.506 3.960 0.249 0.000 0.259 11 G C 0.478 175.291 174.900 -0.145 0.000 1.244 11 G CA 0.289 45.307 45.100 -0.136 0.000 0.849 11 G HN 0.778 nan 8.290 nan 0.000 0.532 12 T N 0.655 115.146 114.554 -0.105 0.000 3.200 12 T HA 0.128 4.627 4.350 0.249 0.000 0.284 12 T C 1.751 176.367 174.700 -0.140 0.000 1.009 12 T CA -0.210 61.841 62.100 -0.082 0.000 0.907 12 T CB 0.032 68.904 68.868 0.006 0.000 1.120 12 T HN 0.408 nan 8.240 nan 0.000 0.534 13 M N 1.072 120.434 119.600 -0.396 0.000 2.267 13 M HA -0.036 4.593 4.480 0.249 0.000 0.263 13 M C 1.299 177.344 176.300 -0.425 0.000 1.063 13 M CA 1.656 56.470 55.300 -0.810 0.000 1.090 13 M CB -0.091 31.931 32.600 -0.962 0.000 1.392 13 M HN 0.161 nan 8.290 nan 0.000 0.422 14 E N 0.159 120.202 120.200 -0.261 0.000 2.479 14 E HA 0.125 4.625 4.350 0.249 0.000 0.193 14 E C 0.070 176.610 176.600 -0.100 0.000 1.049 14 E CA 0.096 56.396 56.400 -0.166 0.000 0.870 14 E CB -0.001 29.616 29.700 -0.139 0.000 0.944 14 E HN 0.584 nan 8.360 nan 0.000 0.492 15 M N 0.295 119.846 119.600 -0.082 0.000 2.266 15 M HA 0.156 4.785 4.480 0.249 0.000 0.340 15 M C 0.926 177.211 176.300 -0.024 0.000 1.486 15 M CA 0.498 55.773 55.300 -0.040 0.000 1.209 15 M CB 0.654 33.240 32.600 -0.024 0.000 1.714 15 M HN 0.190 nan 8.290 nan 0.000 0.459 16 G N 2.319 111.105 108.800 -0.023 0.000 2.201 16 G HA2 -0.215 3.894 3.960 0.249 0.000 0.212 16 G HA3 -0.215 3.894 3.960 0.249 0.000 0.212 16 G C 0.548 175.435 174.900 -0.022 0.000 0.994 16 G CA 0.356 45.446 45.100 -0.016 0.000 0.644 16 G HN 0.642 nan 8.290 nan 0.000 0.508 17 R N -0.320 120.159 120.500 -0.035 0.000 1.792 17 R HA 0.454 4.943 4.340 0.249 0.000 0.139 17 R C 2.322 178.604 176.300 -0.030 0.000 2.091 17 R CA 0.226 56.304 56.100 -0.035 0.000 1.697 17 R CB -0.132 30.136 30.300 -0.055 0.000 1.340 17 R HN 0.089 nan 8.270 nan 0.000 0.481 18 R N -0.083 120.393 120.500 -0.039 0.000 2.148 18 R HA 0.114 4.603 4.340 0.249 0.000 0.223 18 R C 0.134 176.421 176.300 -0.023 0.000 1.088 18 R CA 0.867 56.951 56.100 -0.027 0.000 0.985 18 R CB 0.060 30.342 30.300 -0.029 0.000 0.880 18 R HN 0.309 nan 8.270 nan 0.000 0.451 19 M N 1.675 121.257 119.600 -0.029 0.000 2.205 19 M HA 0.097 4.727 4.480 0.249 0.000 0.344 19 M C -0.427 175.863 176.300 -0.017 0.000 1.085 19 M CA -0.848 54.438 55.300 -0.022 0.000 1.001 19 M CB 1.739 34.322 32.600 -0.029 0.000 1.626 19 M HN -0.021 nan 8.290 nan 0.000 0.442 20 D N 2.773 123.167 120.400 -0.010 0.000 2.447 20 D HA 0.272 5.061 4.640 0.249 0.000 0.265 20 D C 0.907 177.205 176.300 -0.004 0.000 1.250 20 D CA -0.385 53.611 54.000 -0.006 0.000 1.046 20 D CB 0.561 41.359 40.800 -0.003 0.000 1.095 20 D HN 0.588 nan 8.370 nan 0.000 0.555 21 A N -0.009 122.811 122.820 -0.001 0.000 1.940 21 A HA -0.183 4.287 4.320 0.249 0.000 0.219 21 A C 2.265 179.852 177.584 0.005 0.000 1.176 21 A CA 2.831 54.870 52.037 0.003 0.000 0.631 21 A CB -1.107 17.896 19.000 0.004 0.000 0.814 21 A HN 0.674 nan 8.150 nan 0.000 0.446 22 S N 0.027 115.730 115.700 0.005 0.000 2.371 22 S HA 0.086 4.705 4.470 0.249 0.000 0.224 22 S C 2.155 176.760 174.600 0.008 0.000 1.029 22 S CA 1.334 59.538 58.200 0.008 0.000 0.978 22 S CB -0.690 62.514 63.200 0.007 0.000 0.833 22 S HN 0.924 nan 8.310 nan 0.000 0.466 23 A N 1.501 124.324 122.820 0.005 0.000 1.933 23 A HA 0.015 4.484 4.320 0.249 0.000 0.218 23 A C 2.468 180.054 177.584 0.004 0.000 1.175 23 A CA 1.922 53.962 52.037 0.004 0.000 0.628 23 A CB -1.260 17.739 19.000 -0.001 0.000 0.814 23 A HN 0.580 nan 8.150 nan 0.000 0.444 24 S N -0.229 115.471 115.700 0.001 0.000 2.348 24 S HA -0.034 4.586 4.470 0.249 0.000 0.221 24 S C 2.376 176.983 174.600 0.012 0.000 1.033 24 S CA 1.201 59.401 58.200 -0.001 0.000 1.010 24 S CB -0.535 62.663 63.200 -0.003 0.000 0.891 24 S HN 0.812 nan 8.310 nan 0.000 0.442 25 A N 1.760 124.590 122.820 0.017 0.000 1.883 25 A HA -0.031 4.438 4.320 0.249 0.000 0.217 25 A C 2.377 179.982 177.584 0.035 0.000 1.186 25 A CA 1.979 54.032 52.037 0.027 0.000 0.624 25 A CB -1.261 17.753 19.000 0.023 0.000 0.822 25 A HN 0.537 nan 8.150 nan 0.000 0.444 26 A N -0.678 122.159 122.820 0.029 0.000 1.908 26 A HA -0.101 4.369 4.320 0.249 0.000 0.218 26 A C 2.455 180.068 177.584 0.049 0.000 1.181 26 A CA 2.226 54.284 52.037 0.034 0.000 0.627 26 A CB -0.875 18.140 19.000 0.025 0.000 0.818 26 A HN 0.481 nan 8.150 nan 0.000 0.445 27 S N -0.537 115.189 115.700 0.043 0.000 2.355 27 S HA -0.115 4.505 4.470 0.249 0.000 0.222 27 S C 1.913 176.573 174.600 0.100 0.000 1.031 27 S CA 1.385 59.617 58.200 0.054 0.000 0.993 27 S CB -0.489 62.720 63.200 0.015 0.000 0.859 27 S HN 0.353 nan 8.310 nan 0.000 0.453 28 V N 2.112 122.077 119.914 0.085 0.000 2.295 28 V HA -0.179 4.090 4.120 0.249 0.000 0.246 28 V C 2.539 178.753 176.094 0.200 0.000 1.049 28 V CA 1.820 64.207 62.300 0.146 0.000 1.024 28 V CB -0.657 31.222 31.823 0.093 0.000 0.648 28 V HN 0.387 nan 8.190 nan 0.000 0.447 29 R N 0.213 120.785 120.500 0.121 0.000 2.096 29 R HA -0.232 4.257 4.340 0.249 0.000 0.240 29 R C 2.325 178.684 176.300 0.098 0.000 1.139 29 R CA 1.951 58.107 56.100 0.093 0.000 0.952 29 R CB -0.519 29.817 30.300 0.060 0.000 0.854 29 R HN 0.498 nan 8.270 nan 0.000 0.436 30 A N 0.415 123.301 122.820 0.109 0.000 1.908 30 A HA -0.215 4.255 4.320 0.249 0.000 0.218 30 A C 2.003 179.678 177.584 0.153 0.000 1.181 30 A CA 1.482 53.582 52.037 0.106 0.000 0.627 30 A CB -0.817 18.243 19.000 0.101 0.000 0.818 30 A HN 0.566 nan 8.150 nan 0.000 0.445 31 F N 0.550 120.537 119.950 0.061 0.000 2.134 31 F HA -0.101 4.575 4.527 0.248 0.000 0.299 31 F C 1.838 177.708 175.800 0.116 0.000 1.097 31 F CA 1.705 59.771 58.000 0.110 0.000 1.264 31 F CB -0.251 38.800 39.000 0.085 0.000 1.001 31 F HN 0.131 nan 8.300 nan 0.000 0.479 32 L N -0.011 121.230 121.223 0.030 0.000 2.141 32 L HA -0.160 4.329 4.340 0.249 0.000 0.209 32 L C 2.356 179.141 176.870 -0.142 0.000 1.094 32 L CA 1.411 56.184 54.840 -0.112 0.000 0.763 32 L CB -0.785 41.294 42.059 0.033 0.000 0.908 32 L HN 0.169 nan 8.230 nan 0.000 0.437 33 E N -0.103 120.054 120.200 -0.072 0.000 2.204 33 E HA -0.176 4.323 4.350 0.249 0.000 0.195 33 E C 1.852 178.369 176.600 -0.138 0.000 0.990 33 E CA 0.594 56.947 56.400 -0.078 0.000 0.821 33 E CB 0.198 29.880 29.700 -0.031 0.000 0.750 33 E HN 0.237 nan 8.360 nan 0.000 0.477 34 R N -0.822 119.562 120.500 -0.194 0.000 2.313 34 R HA 0.057 4.546 4.340 0.249 0.000 0.199 34 R C 1.227 177.197 176.300 -0.549 0.000 0.958 34 R CA 0.757 56.677 56.100 -0.299 0.000 1.047 34 R CB 0.081 30.251 30.300 -0.216 0.000 0.955 34 R HN 0.314 nan 8.270 nan 0.000 0.481 35 G N 0.654 109.167 108.800 -0.480 0.000 2.157 35 G HA2 -0.226 3.883 3.960 0.249 0.000 0.239 35 G HA3 -0.226 3.883 3.960 0.249 0.000 0.239 35 G C 0.048 174.641 174.900 -0.511 0.000 0.982 35 G CA -0.101 44.742 45.100 -0.430 0.000 0.650 35 G HN 0.375 nan 8.290 nan 0.000 0.527 36 H N 0.290 119.078 119.070 -0.470 0.000 2.544 36 H HA 0.633 5.339 4.556 0.250 0.000 0.365 36 H C 1.406 176.462 175.328 -0.454 0.000 1.268 36 H CA 0.500 56.186 56.048 -0.604 0.000 1.400 36 H CB 1.624 30.637 29.762 -1.248 0.000 1.538 36 H HN 0.508 nan 8.280 nan 0.000 0.597 37 S N -1.071 114.638 115.700 0.016 0.000 2.617 37 S HA 0.117 4.736 4.470 0.249 0.000 0.278 37 S C 0.115 174.907 174.600 0.320 0.000 1.082 37 S CA -0.488 57.811 58.200 0.165 0.000 1.228 37 S CB 0.802 64.057 63.200 0.090 0.000 1.130 37 S HN 0.533 nan 8.310 nan 0.000 0.621 38 E N 1.668 122.114 120.200 0.409 0.000 2.191 38 E HA 0.602 5.101 4.350 0.249 0.000 0.278 38 E C -1.180 175.537 176.600 0.196 0.000 0.972 38 E CA -0.535 56.038 56.400 0.287 0.000 0.804 38 E CB 1.735 31.563 29.700 0.213 0.000 1.110 38 E HN 0.373 nan 8.360 nan 0.000 0.394 39 L N 1.837 123.122 121.223 0.104 0.000 2.346 39 L HA 0.476 4.965 4.340 0.249 0.000 0.274 39 L C -0.568 176.328 176.870 0.043 0.000 1.007 39 L CA -0.921 53.911 54.840 -0.013 0.000 0.818 39 L CB 1.755 43.813 42.059 -0.002 0.000 1.284 39 L HN 0.485 nan 8.230 nan 0.000 0.424 40 D N 0.670 121.076 120.400 0.010 0.000 2.481 40 D HA 0.490 5.279 4.640 0.249 0.000 0.246 40 D C -0.665 175.684 176.300 0.081 0.000 1.109 40 D CA -0.030 54.008 54.000 0.064 0.000 0.845 40 D CB 1.845 42.676 40.800 0.053 0.000 1.160 40 D HN 0.504 nan 8.370 nan 0.000 0.534 41 T N 1.645 116.247 114.554 0.080 0.000 2.693 41 T HA 0.910 5.409 4.350 0.249 0.000 0.278 41 T C -1.613 172.975 174.700 -0.186 0.000 0.994 41 T CA -0.345 61.812 62.100 0.096 0.000 1.033 41 T CB 1.187 70.105 68.868 0.083 0.000 1.342 41 T HN 0.513 nan 8.240 nan 0.000 0.538 42 A N 0.032 122.572 122.820 -0.466 0.000 2.604 42 A HA 0.599 5.069 4.320 0.249 0.000 0.295 42 A C 0.038 177.446 177.584 -0.293 0.000 1.067 42 A CA -0.570 51.117 52.037 -0.582 0.000 0.683 42 A CB 0.415 18.627 19.000 -1.313 0.000 1.281 42 A HN 0.894 nan 8.150 nan 0.000 0.407 43 F N 1.697 121.532 119.950 -0.191 0.000 2.154 43 F HA -0.212 4.464 4.527 0.248 0.000 0.301 43 F C 1.946 177.715 175.800 -0.052 0.000 1.087 43 F CA 2.733 60.691 58.000 -0.069 0.000 1.274 43 F CB 0.120 39.114 39.000 -0.010 0.000 1.009 43 F HN 0.608 nan 8.300 nan 0.000 0.485 44 M N -0.307 119.318 119.600 0.043 0.000 2.175 44 M HA -0.138 4.491 4.480 0.249 0.000 0.264 44 M C -0.206 176.146 176.300 0.086 0.000 1.063 44 M CA 0.924 56.290 55.300 0.110 0.000 1.119 44 M CB -0.431 32.333 32.600 0.274 0.000 1.377 44 M HN -0.032 nan 8.290 nan 0.000 0.415 45 Y N 1.031 121.338 120.300 0.012 0.000 2.650 45 Y HA 0.054 4.752 4.550 0.247 0.000 0.331 45 Y C 1.380 177.240 175.900 -0.067 0.000 1.165 45 Y CA -0.799 57.277 58.100 -0.040 0.000 1.473 45 Y CB -0.922 37.507 38.460 -0.052 0.000 1.224 45 Y HN 0.338 nan 8.280 nan 0.000 0.533 46 C N 2.566 121.933 119.300 0.112 0.000 4.235 46 C HA -0.259 4.350 4.460 0.249 0.000 0.301 46 C C 0.819 175.807 174.990 -0.003 0.000 1.409 46 C CA 0.689 59.726 59.018 0.032 0.000 2.024 46 C CB -2.691 25.057 27.740 0.014 0.000 1.286 46 C HN 1.070 nan 8.230 nan 0.000 0.746 47 D N -1.143 119.245 120.400 -0.019 0.000 2.837 47 D HA -0.063 4.726 4.640 0.249 0.000 0.230 47 D C 1.135 177.346 176.300 -0.149 0.000 1.152 47 D CA 2.661 56.614 54.000 -0.078 0.000 0.736 47 D CB -1.142 39.638 40.800 -0.034 0.000 1.084 47 D HN 2.129 nan 8.370 nan 0.000 0.429 48 G N -1.379 107.314 108.800 -0.178 0.000 2.175 48 G HA2 -0.353 3.756 3.960 0.249 0.000 0.244 48 G HA3 -0.353 3.756 3.960 0.249 0.000 0.244 48 G C 0.911 175.762 174.900 -0.081 0.000 0.982 48 G CA 0.568 45.553 45.100 -0.191 0.000 0.641 48 G HN 0.425 nan 8.290 nan 0.000 0.527 49 Q N 0.583 120.358 119.800 -0.042 0.000 2.230 49 Q HA 0.034 4.524 4.340 0.249 0.000 0.202 49 Q C 2.616 178.617 176.000 0.001 0.000 0.963 49 Q CA 1.545 57.337 55.803 -0.018 0.000 0.866 49 Q CB -0.220 28.510 28.738 -0.013 0.000 0.931 49 Q HN 0.654 nan 8.270 nan 0.000 0.452 50 S N 0.911 116.626 115.700 0.025 0.000 2.355 50 S HA -0.152 4.467 4.470 0.249 0.000 0.222 50 S C 1.706 176.328 174.600 0.036 0.000 1.031 50 S CA 1.146 59.375 58.200 0.049 0.000 0.993 50 S CB 0.079 63.362 63.200 0.138 0.000 0.859 50 S HN 0.353 nan 8.310 nan 0.000 0.453 51 E N 0.742 120.955 120.200 0.022 0.000 2.077 51 E HA -0.140 4.359 4.350 0.249 0.000 0.193 51 E C 2.068 178.674 176.600 0.009 0.000 0.989 51 E CA 1.476 57.884 56.400 0.014 0.000 0.800 51 E CB -0.276 29.423 29.700 -0.000 0.000 0.746 51 E HN 0.654 nan 8.360 nan 0.000 0.452 52 N N 0.338 119.037 118.700 -0.003 0.000 2.084 52 N HA -0.134 4.755 4.740 0.249 0.000 0.190 52 N C 1.905 177.418 175.510 0.005 0.000 1.030 52 N CA 0.811 53.861 53.050 -0.001 0.000 0.849 52 N CB -0.020 38.461 38.487 -0.010 0.000 1.012 52 N HN 0.062 nan 8.380 nan 0.000 0.423 53 I N 1.006 121.580 120.570 0.006 0.000 2.127 53 I HA -0.304 4.016 4.170 0.249 0.000 0.241 53 I C 1.953 178.078 176.117 0.013 0.000 1.075 53 I CA 1.193 62.498 61.300 0.008 0.000 1.334 53 I CB -0.287 37.716 38.000 0.005 0.000 1.040 53 I HN 0.184 nan 8.210 nan 0.000 0.405 54 L N 0.251 121.484 121.223 0.017 0.000 2.083 54 L HA -0.155 4.335 4.340 0.249 0.000 0.209 54 L C 2.626 179.512 176.870 0.026 0.000 1.083 54 L CA 1.530 56.384 54.840 0.023 0.000 0.752 54 L CB -1.078 40.998 42.059 0.028 0.000 0.899 54 L HN 0.336 nan 8.230 nan 0.000 0.433 55 G N -0.576 108.238 108.800 0.022 0.000 2.448 55 G HA2 -0.166 3.943 3.960 0.249 0.000 0.219 55 G HA3 -0.166 3.943 3.960 0.249 0.000 0.219 55 G C 1.475 176.386 174.900 0.019 0.000 1.127 55 G CA 0.668 45.781 45.100 0.021 0.000 0.766 55 G HN 0.503 nan 8.290 nan 0.000 0.552 56 G N 0.122 108.932 108.800 0.016 0.000 2.985 56 G HA2 0.146 4.255 3.960 0.249 0.000 0.209 56 G HA3 0.146 4.255 3.960 0.249 0.000 0.209 56 G C 1.397 176.307 174.900 0.017 0.000 1.165 56 G CA -0.244 44.865 45.100 0.015 0.000 0.776 56 G HN 0.408 nan 8.290 nan 0.000 0.541 57 L N 0.428 121.664 121.223 0.022 0.000 2.610 57 L HA 0.180 4.669 4.340 0.249 0.000 0.232 57 L C 1.904 178.790 176.870 0.027 0.000 1.149 57 L CA 0.410 55.265 54.840 0.025 0.000 0.872 57 L CB -0.177 41.901 42.059 0.032 0.000 0.992 57 L HN 0.319 nan 8.230 nan 0.000 0.447 58 G N 0.736 109.551 108.800 0.024 0.000 2.273 58 G HA2 -0.288 3.821 3.960 0.249 0.000 0.280 58 G HA3 -0.288 3.821 3.960 0.249 0.000 0.280 58 G C 0.592 175.508 174.900 0.027 0.000 1.047 58 G CA 0.246 45.360 45.100 0.023 0.000 0.869 58 G HN 0.401 nan 8.290 nan 0.000 0.502 59 L N -0.135 121.108 121.223 0.033 0.000 2.591 59 L HA 0.371 4.861 4.340 0.249 0.000 0.228 59 L C 2.084 178.976 176.870 0.036 0.000 1.133 59 L CA 0.425 55.289 54.840 0.040 0.000 0.880 59 L CB -0.073 42.017 42.059 0.052 0.000 1.033 59 L HN 0.905 nan 8.230 nan 0.000 0.450 60 G N 1.600 110.418 108.800 0.030 0.000 2.338 60 G HA2 -0.280 3.829 3.960 0.249 0.000 0.296 60 G HA3 -0.280 3.829 3.960 0.249 0.000 0.296 60 G C 0.105 175.024 174.900 0.031 0.000 1.040 60 G CA -0.128 44.988 45.100 0.026 0.000 1.004 60 G HN 0.243 nan 8.290 nan 0.000 0.509 61 L N -0.617 120.627 121.223 0.035 0.000 2.456 61 L HA 0.427 4.916 4.340 0.249 0.000 0.272 61 L C 1.920 178.811 176.870 0.035 0.000 1.189 61 L CA 0.954 55.819 54.840 0.042 0.000 0.846 61 L CB 0.630 42.717 42.059 0.047 0.000 1.111 61 L HN 1.051 nan 8.230 nan 0.000 0.475 62 G N 1.550 110.374 108.800 0.040 0.000 2.196 62 G HA2 -0.329 3.781 3.960 0.249 0.000 0.268 62 G HA3 -0.329 3.781 3.960 0.249 0.000 0.268 62 G C 0.463 175.375 174.900 0.019 0.000 0.975 62 G CA 0.575 45.694 45.100 0.032 0.000 0.648 62 G HN 0.785 nan 8.290 nan 0.000 0.538 63 S N 0.463 116.174 115.700 0.019 0.000 3.334 63 S HA 0.587 5.206 4.470 0.249 0.000 0.188 63 S C 1.046 175.655 174.600 0.014 0.000 1.404 63 S CA 0.479 58.686 58.200 0.012 0.000 1.040 63 S CB 0.491 63.698 63.200 0.011 0.000 1.352 63 S HN 1.773 nan 8.310 nan 0.000 0.501 64 G N 1.546 110.355 108.800 0.015 0.000 2.228 64 G HA2 0.165 4.274 3.960 0.249 0.000 0.242 64 G HA3 0.165 4.274 3.960 0.249 0.000 0.242 64 G C 0.308 175.215 174.900 0.011 0.000 0.987 64 G CA 0.739 45.848 45.100 0.015 0.000 0.893 64 G HN 1.058 nan 8.290 nan 0.000 0.418 65 D N -1.457 118.952 120.400 0.014 0.000 3.128 65 D HA -0.191 4.598 4.640 0.249 0.000 0.208 65 D C -0.252 176.058 176.300 0.017 0.000 1.003 65 D CA 0.837 54.845 54.000 0.012 0.000 0.956 65 D CB -1.412 39.394 40.800 0.009 0.000 1.051 65 D HN 0.793 nan 8.370 nan 0.000 0.452 66 C N 0.821 120.134 119.300 0.023 0.000 2.642 66 C HA 0.678 5.287 4.460 0.249 0.000 0.344 66 C C 1.800 176.812 174.990 0.037 0.000 1.110 66 C CA 0.497 59.533 59.018 0.030 0.000 1.298 66 C CB 0.641 28.401 27.740 0.033 0.000 1.827 66 C HN 0.403 nan 8.230 nan 0.000 0.467 67 T N 2.119 116.695 114.554 0.038 0.000 2.894 67 T HA 0.061 4.561 4.350 0.249 0.000 0.258 67 T C 0.663 175.400 174.700 0.062 0.000 1.043 67 T CA 0.544 62.668 62.100 0.041 0.000 1.141 67 T CB -0.312 68.574 68.868 0.029 0.000 0.873 67 T HN 0.553 nan 8.240 nan 0.000 0.449 68 V N 3.010 122.968 119.914 0.073 0.000 2.555 68 V HA 0.305 4.574 4.120 0.249 0.000 0.286 68 V C 0.059 176.215 176.094 0.103 0.000 1.044 68 V CA -0.588 61.775 62.300 0.105 0.000 1.026 68 V CB 0.666 32.553 31.823 0.107 0.000 0.981 68 V HN 0.280 nan 8.190 nan 0.000 0.480 69 K N 4.274 124.750 120.400 0.127 0.000 2.182 69 K HA 0.599 5.068 4.320 0.249 0.000 0.262 69 K C -0.781 175.894 176.600 0.124 0.000 0.957 69 K CA -0.765 55.593 56.287 0.120 0.000 0.842 69 K CB 2.557 35.135 32.500 0.130 0.000 1.099 69 K HN 0.534 nan 8.250 nan 0.000 0.438 70 I N 1.331 121.965 120.570 0.108 0.000 2.474 70 I HA 0.451 4.770 4.170 0.249 0.000 0.294 70 I C -1.063 175.123 176.117 0.116 0.000 1.005 70 I CA -0.540 60.822 61.300 0.104 0.000 1.113 70 I CB 1.645 39.696 38.000 0.085 0.000 1.289 70 I HN 0.685 nan 8.210 nan 0.000 0.436 71 A N 4.903 127.803 122.820 0.133 0.000 2.342 71 A HA 0.823 5.293 4.320 0.249 0.000 0.323 71 A C -0.361 177.313 177.584 0.150 0.000 1.125 71 A CA -0.390 51.743 52.037 0.161 0.000 0.785 71 A CB 1.335 20.503 19.000 0.280 0.000 1.221 71 A HN 0.707 nan 8.150 nan 0.000 0.463 72 T N 0.725 115.378 114.554 0.166 0.000 2.742 72 T HA 0.732 5.231 4.350 0.249 0.000 0.282 72 T C -1.255 173.524 174.700 0.131 0.000 1.025 72 T CA -0.579 61.594 62.100 0.122 0.000 1.020 72 T CB 1.015 69.956 68.868 0.122 0.000 1.317 72 T HN 0.670 nan 8.240 nan 0.000 0.538 73 K N 0.476 120.878 120.400 0.005 0.000 2.523 73 K HA 0.714 5.184 4.320 0.249 0.000 0.257 73 K C -1.479 175.076 176.600 -0.075 0.000 0.932 73 K CA -1.004 55.162 56.287 -0.201 0.000 0.812 73 K CB 2.212 34.452 32.500 -0.434 0.000 1.326 73 K HN 0.645 nan 8.250 nan 0.000 0.433 74 A N 2.024 124.691 122.820 -0.254 0.000 2.317 74 A HA 0.586 5.056 4.320 0.249 0.000 0.327 74 A C -0.721 176.685 177.584 -0.297 0.000 1.178 74 A CA -0.654 51.270 52.037 -0.189 0.000 0.817 74 A CB 0.249 19.214 19.000 -0.058 0.000 1.189 74 A HN 0.893 nan 8.150 nan 0.000 0.489 75 N N 1.416 119.898 118.700 -0.364 0.000 2.265 75 N HA 0.673 5.563 4.740 0.249 0.000 0.300 75 N C -2.617 172.563 175.510 -0.551 0.000 1.148 75 N CA -1.743 50.907 53.050 -0.667 0.000 0.772 75 N CB 2.168 40.008 38.487 -1.078 0.000 1.434 75 N HN 0.148 nan 8.380 nan 0.000 0.481 76 P HA 0.116 nan 4.420 nan 0.000 0.255 76 P C -0.491 176.723 177.300 -0.142 0.000 1.248 76 P CA 0.133 63.023 63.100 -0.349 0.000 0.807 76 P CB 0.148 31.658 31.700 -0.318 0.000 1.150 77 W N 1.371 122.652 121.300 -0.033 0.000 2.079 77 W HA 0.132 4.938 4.660 0.243 0.000 0.354 77 W C 1.090 177.618 176.519 0.015 0.000 1.302 77 W CA -0.159 57.183 57.345 -0.005 0.000 1.281 77 W CB -0.716 28.757 29.460 0.021 0.000 1.165 77 W HN 0.155 nan 8.180 nan 0.000 0.603 78 E N -0.208 120.151 120.200 0.265 0.000 2.476 78 E HA -0.204 4.295 4.350 0.249 0.000 0.251 78 E C 0.964 177.631 176.600 0.111 0.000 1.130 78 E CA 0.669 57.161 56.400 0.153 0.000 0.736 78 E CB -1.333 28.463 29.700 0.160 0.000 1.298 78 E HN 0.917 nan 8.360 nan 0.000 0.400 79 G N -0.538 108.319 108.800 0.095 0.000 2.176 79 G HA2 -0.397 3.712 3.960 0.249 0.000 0.253 79 G HA3 -0.397 3.712 3.960 0.249 0.000 0.253 79 G C 0.808 175.729 174.900 0.034 0.000 0.979 79 G CA 0.659 45.792 45.100 0.056 0.000 0.641 79 G HN 0.353 nan 8.290 nan 0.000 0.530 80 K N 0.711 121.130 120.400 0.032 0.000 2.103 80 K HA 0.285 4.754 4.320 0.249 0.000 0.204 80 K C 1.552 178.120 176.600 -0.053 0.000 1.052 80 K CA 1.030 57.306 56.287 -0.018 0.000 0.945 80 K CB -0.145 32.327 32.500 -0.048 0.000 0.722 80 K HN 1.641 nan 8.250 nan 0.000 0.443 81 S N -0.421 115.241 115.700 -0.062 0.000 3.799 81 S HA -0.211 4.409 4.470 0.249 0.000 0.726 81 S C 0.073 174.600 174.600 -0.121 0.000 1.480 81 S CA 0.070 58.222 58.200 -0.081 0.000 1.488 81 S CB -0.912 62.259 63.200 -0.048 0.000 0.408 81 S HN 0.235 nan 8.310 nan 0.000 0.868 82 L N 0.572 121.725 121.223 -0.117 0.000 2.928 82 L HA 0.285 4.775 4.340 0.249 0.000 0.246 82 L C 0.961 177.785 176.870 -0.077 0.000 1.239 82 L CA -0.645 54.127 54.840 -0.115 0.000 1.035 82 L CB -0.132 41.850 42.059 -0.128 0.000 1.360 82 L HN 0.458 nan 8.230 nan 0.000 0.529 83 K N 0.983 121.344 120.400 -0.064 0.000 2.440 83 K HA 0.032 4.501 4.320 0.249 0.000 0.270 83 K C -1.378 175.191 176.600 -0.050 0.000 0.980 83 K CA -1.111 55.147 56.287 -0.048 0.000 0.953 83 K CB 0.625 33.103 32.500 -0.035 0.000 0.925 83 K HN -0.197 nan 8.250 nan 0.000 0.497 84 P HA -0.214 nan 4.420 nan 0.000 0.217 84 P C 0.496 177.771 177.300 -0.041 0.000 1.162 84 P CA 1.532 64.606 63.100 -0.043 0.000 0.901 84 P CB 0.226 31.902 31.700 -0.039 0.000 0.793 85 D N -1.636 118.741 120.400 -0.038 0.000 2.178 85 D HA -0.107 4.682 4.640 0.249 0.000 0.201 85 D C 2.126 178.394 176.300 -0.053 0.000 0.980 85 D CA 1.165 55.142 54.000 -0.039 0.000 0.842 85 D CB -0.791 39.992 40.800 -0.029 0.000 0.948 85 D HN 0.099 nan 8.370 nan 0.000 0.472 86 S N -0.241 115.421 115.700 -0.064 0.000 2.345 86 S HA -0.096 4.523 4.470 0.249 0.000 0.220 86 S C 1.964 176.492 174.600 -0.120 0.000 1.031 86 S CA 0.403 58.545 58.200 -0.096 0.000 0.996 86 S CB -0.120 63.021 63.200 -0.099 0.000 0.882 86 S HN 0.018 nan 8.310 nan 0.000 0.445 87 I N 2.409 122.932 120.570 -0.078 0.000 2.113 87 I HA -0.189 4.130 4.170 0.249 0.000 0.242 87 I C 2.656 178.749 176.117 -0.040 0.000 1.064 87 I CA 1.774 63.066 61.300 -0.012 0.000 1.320 87 I CB -1.528 36.491 38.000 0.032 0.000 1.028 87 I HN 0.445 nan 8.210 nan 0.000 0.406 88 R N 0.407 120.871 120.500 -0.059 0.000 2.083 88 R HA -0.187 4.302 4.340 0.249 0.000 0.237 88 R C 2.604 178.852 176.300 -0.087 0.000 1.137 88 R CA 2.155 58.207 56.100 -0.079 0.000 0.951 88 R CB -0.304 29.961 30.300 -0.058 0.000 0.851 88 R HN 0.317 nan 8.270 nan 0.000 0.434 89 S N -0.067 115.583 115.700 -0.083 0.000 2.368 89 S HA -0.187 4.432 4.470 0.249 0.000 0.225 89 S C 1.924 176.467 174.600 -0.095 0.000 1.030 89 S CA 1.433 59.590 58.200 -0.070 0.000 0.999 89 S CB -0.121 63.040 63.200 -0.066 0.000 0.844 89 S HN 0.510 nan 8.310 nan 0.000 0.459 90 Q N -0.014 119.650 119.800 -0.228 0.000 2.020 90 Q HA -0.118 4.371 4.340 0.249 0.000 0.202 90 Q C 2.264 178.222 176.000 -0.070 0.000 0.982 90 Q CA 1.687 57.252 55.803 -0.398 0.000 0.838 90 Q CB -0.414 27.908 28.738 -0.693 0.000 0.899 90 Q HN 0.506 nan 8.270 nan 0.000 0.423 91 L N 1.385 122.548 121.223 -0.100 0.000 2.012 91 L HA -0.200 4.289 4.340 0.249 0.000 0.210 91 L C 1.874 178.696 176.870 -0.079 0.000 1.073 91 L CA 1.894 56.632 54.840 -0.170 0.000 0.748 91 L CB -0.473 41.270 42.059 -0.526 0.000 0.891 91 L HN 0.174 nan 8.230 nan 0.000 0.431 92 E N -1.190 118.969 120.200 -0.068 0.000 2.118 92 E HA -0.207 4.293 4.350 0.249 0.000 0.195 92 E C 1.923 178.538 176.600 0.025 0.000 0.992 92 E CA 1.748 58.130 56.400 -0.029 0.000 0.804 92 E CB -0.226 29.455 29.700 -0.032 0.000 0.741 92 E HN 0.576 nan 8.360 nan 0.000 0.458 93 T N 0.556 115.155 114.554 0.076 0.000 2.708 93 T HA -0.132 4.367 4.350 0.249 0.000 0.266 93 T C 2.162 176.942 174.700 0.133 0.000 1.037 93 T CA 1.351 63.535 62.100 0.140 0.000 1.146 93 T CB -0.207 68.840 68.868 0.299 0.000 0.865 93 T HN 0.047 nan 8.240 nan 0.000 0.435 94 S N 1.382 117.186 115.700 0.173 0.000 2.370 94 S HA -0.013 4.607 4.470 0.249 0.000 0.226 94 S C 2.062 176.701 174.600 0.065 0.000 1.033 94 S CA 0.933 59.213 58.200 0.132 0.000 1.011 94 S CB -0.560 62.734 63.200 0.157 0.000 0.852 94 S HN 0.360 nan 8.310 nan 0.000 0.457 95 L N 1.317 122.563 121.223 0.038 0.000 2.042 95 L HA -0.189 4.300 4.340 0.249 0.000 0.210 95 L C 2.602 179.485 176.870 0.020 0.000 1.076 95 L CA 1.471 56.323 54.840 0.019 0.000 0.749 95 L CB -0.542 41.514 42.059 -0.005 0.000 0.893 95 L HN 0.321 nan 8.230 nan 0.000 0.432 96 K N 0.600 121.015 120.400 0.024 0.000 2.026 96 K HA -0.192 4.277 4.320 0.249 0.000 0.208 96 K C 2.294 178.906 176.600 0.020 0.000 1.048 96 K CA 1.428 57.727 56.287 0.020 0.000 0.929 96 K CB 0.030 32.544 32.500 0.023 0.000 0.713 96 K HN 0.209 nan 8.250 nan 0.000 0.439 97 R N 0.293 120.808 120.500 0.025 0.000 2.092 97 R HA -0.028 4.461 4.340 0.249 0.000 0.231 97 R C 2.203 178.513 176.300 0.018 0.000 1.119 97 R CA 1.116 57.225 56.100 0.015 0.000 0.970 97 R CB -0.194 30.109 30.300 0.006 0.000 0.864 97 R HN 0.204 nan 8.270 nan 0.000 0.440 98 L N 0.960 122.199 121.223 0.025 0.000 2.610 98 L HA -0.010 4.479 4.340 0.249 0.000 0.232 98 L C 0.195 177.079 176.870 0.024 0.000 1.149 98 L CA 0.316 55.172 54.840 0.028 0.000 0.872 98 L CB -0.310 41.771 42.059 0.037 0.000 0.992 98 L HN 0.243 nan 8.230 nan 0.000 0.447 99 Q N -0.161 119.650 119.800 0.019 0.000 2.451 99 Q HA -0.227 4.262 4.340 0.249 0.000 0.305 99 Q C -0.420 175.589 176.000 0.015 0.000 1.345 99 Q CA 0.611 56.422 55.803 0.015 0.000 0.854 99 Q CB -1.961 26.786 28.738 0.014 0.000 1.162 99 Q HN 0.710 nan 8.270 nan 0.000 0.440 100 C N -4.018 115.291 119.300 0.015 0.000 2.994 100 C HA 0.685 5.294 4.460 0.249 0.000 0.305 100 C C -1.728 173.265 174.990 0.006 0.000 1.251 100 C CA -1.404 57.622 59.018 0.014 0.000 1.478 100 C CB 1.867 29.621 27.740 0.024 0.000 1.922 100 C HN 0.167 nan 8.230 nan 0.000 0.472 101 P HA 0.078 nan 4.420 nan 0.000 0.240 101 P C -0.017 177.272 177.300 -0.018 0.000 1.190 101 P CA 0.847 63.939 63.100 -0.013 0.000 0.781 101 P CB 0.284 31.974 31.700 -0.017 0.000 0.931 102 R N -0.918 119.582 120.500 -0.001 0.000 2.664 102 R HA 0.435 4.924 4.340 0.249 0.000 0.260 102 R C -1.419 174.907 176.300 0.045 0.000 1.062 102 R CA -0.866 55.240 56.100 0.010 0.000 0.902 102 R CB 1.013 31.307 30.300 -0.010 0.000 1.258 102 R HN -0.186 nan 8.270 nan 0.000 0.465 103 V N -0.195 119.767 119.914 0.080 0.000 2.716 103 V HA 0.382 4.652 4.120 0.249 0.000 0.304 103 V C 0.447 176.624 176.094 0.138 0.000 1.053 103 V CA -0.389 61.974 62.300 0.105 0.000 0.984 103 V CB 1.767 33.658 31.823 0.114 0.000 1.021 103 V HN 0.903 nan 8.190 nan 0.000 0.467 104 D N 1.071 121.541 120.400 0.115 0.000 2.224 104 D HA 0.083 4.872 4.640 0.249 0.000 0.205 104 D C 0.094 176.462 176.300 0.112 0.000 0.965 104 D CA 1.349 55.418 54.000 0.114 0.000 0.852 104 D CB 0.590 41.449 40.800 0.098 0.000 0.947 104 D HN 0.400 nan 8.370 nan 0.000 0.494 105 L N 0.268 121.537 121.223 0.076 0.000 2.516 105 L HA 0.356 4.845 4.340 0.249 0.000 0.267 105 L C -1.941 174.881 176.870 -0.080 0.000 0.957 105 L CA -0.852 53.948 54.840 -0.066 0.000 0.860 105 L CB 1.953 43.926 42.059 -0.144 0.000 1.265 105 L HN -0.270 nan 8.230 nan 0.000 0.403 106 F N 5.284 124.955 119.950 -0.466 0.000 2.449 106 F HA 0.645 5.324 4.527 0.253 0.000 0.342 106 F C -1.429 174.021 175.800 -0.585 0.000 1.127 106 F CA -0.593 57.084 58.000 -0.540 0.000 0.975 106 F CB 1.042 39.500 39.000 -0.903 0.000 1.146 106 F HN 0.436 nan 8.300 nan 0.000 0.444 107 Y N 5.239 125.039 120.300 -0.834 0.000 2.420 107 Y HA 0.525 5.223 4.550 0.246 0.000 0.334 107 Y C -0.266 175.034 175.900 -1.000 0.000 1.094 107 Y CA -1.083 56.545 58.100 -0.785 0.000 1.126 107 Y CB 1.373 39.519 38.460 -0.523 0.000 1.217 107 Y HN 0.349 nan 8.280 nan 0.000 0.462 108 L N 2.951 123.887 121.223 -0.479 0.000 2.325 108 L HA 0.179 4.668 4.340 0.249 0.000 0.284 108 L C 1.132 177.933 176.870 -0.115 0.000 1.089 108 L CA 0.015 54.675 54.840 -0.301 0.000 0.836 108 L CB 0.294 42.264 42.059 -0.149 0.000 1.184 108 L HN 0.862 nan 8.230 nan 0.000 0.444 109 H N 3.110 121.978 119.070 -0.337 0.000 2.428 109 H HA 0.212 4.915 4.556 0.246 0.000 0.296 109 H C 0.532 175.686 175.328 -0.289 0.000 1.062 109 H CA 0.615 56.447 56.048 -0.359 0.000 1.350 109 H CB 0.532 30.003 29.762 -0.485 0.000 1.403 109 H HN 0.760 nan 8.280 nan 0.000 0.533 110 A N -0.103 122.585 122.820 -0.220 0.000 2.605 110 A HA 0.396 4.865 4.320 0.249 0.000 0.294 110 A C -2.794 174.482 177.584 -0.512 0.000 1.062 110 A CA -1.399 50.468 52.037 -0.283 0.000 0.682 110 A CB 0.951 19.865 19.000 -0.144 0.000 1.278 110 A HN -0.011 nan 8.150 nan 0.000 0.410 111 P HA 0.237 nan 4.420 nan 0.000 0.267 111 P C -1.027 175.897 177.300 -0.628 0.000 1.200 111 P CA 0.439 62.953 63.100 -0.975 0.000 0.772 111 P CB 0.505 31.455 31.700 -1.249 0.000 0.855 112 D N 1.199 121.322 120.400 -0.463 0.000 2.477 112 D HA 0.076 4.865 4.640 0.249 0.000 0.239 112 D C 0.572 176.739 176.300 -0.222 0.000 1.102 112 D CA -0.259 53.574 54.000 -0.278 0.000 0.901 112 D CB -0.072 40.629 40.800 -0.166 0.000 1.026 112 D HN 0.328 nan 8.370 nan 0.000 0.515 113 H N 1.386 120.444 119.070 -0.021 0.000 2.559 113 H HA 0.064 4.767 4.556 0.245 0.000 0.273 113 H C 0.987 176.330 175.328 0.025 0.000 1.000 113 H CA 0.403 56.457 56.048 0.010 0.000 1.195 113 H CB 0.487 30.261 29.762 0.020 0.000 1.368 113 H HN 0.248 nan 8.280 nan 0.000 0.592 114 S N -0.339 115.417 115.700 0.094 0.000 2.535 114 S HA 0.055 4.674 4.470 0.249 0.000 0.214 114 S C 0.657 175.280 174.600 0.040 0.000 0.980 114 S CA 0.056 58.295 58.200 0.065 0.000 0.907 114 S CB 0.627 63.855 63.200 0.047 0.000 0.790 114 S HN 0.169 nan 8.310 nan 0.000 0.510 115 T N 4.141 118.708 114.554 0.022 0.000 2.815 115 T HA 0.379 4.878 4.350 0.249 0.000 0.289 115 T C -2.857 171.860 174.700 0.028 0.000 1.000 115 T CA -1.480 60.627 62.100 0.012 0.000 0.958 115 T CB 1.547 70.404 68.868 -0.018 0.000 0.944 115 T HN -0.119 nan 8.240 nan 0.000 0.442 116 P HA 0.007 nan 4.420 nan 0.000 0.261 116 P C 1.055 178.383 177.300 0.047 0.000 1.173 116 P CA 0.012 63.147 63.100 0.059 0.000 0.760 116 P CB 0.598 32.334 31.700 0.061 0.000 0.783 117 V N 3.510 123.463 119.914 0.065 0.000 2.626 117 V HA -0.243 4.026 4.120 0.249 0.000 0.252 117 V C 1.565 177.675 176.094 0.026 0.000 1.067 117 V CA 2.003 64.329 62.300 0.043 0.000 1.081 117 V CB -0.776 31.086 31.823 0.064 0.000 0.686 117 V HN 0.519 nan 8.190 nan 0.000 0.468 118 E N 0.094 120.348 120.200 0.090 0.000 2.110 118 E HA -0.225 4.275 4.350 0.249 0.000 0.193 118 E C 2.060 178.635 176.600 -0.042 0.000 0.988 118 E CA 1.651 58.144 56.400 0.155 0.000 0.804 118 E CB -0.245 29.627 29.700 0.286 0.000 0.745 118 E HN 0.706 nan 8.360 nan 0.000 0.458 119 E N 0.232 120.420 120.200 -0.021 0.000 2.031 119 E HA -0.150 4.349 4.350 0.249 0.000 0.193 119 E C 2.084 178.602 176.600 -0.137 0.000 0.994 119 E CA 1.624 57.988 56.400 -0.061 0.000 0.800 119 E CB -0.213 29.476 29.700 -0.019 0.000 0.752 119 E HN 0.221 nan 8.360 nan 0.000 0.447 120 T N 1.919 116.404 114.554 -0.114 0.000 2.684 120 T HA -0.152 4.347 4.350 0.249 0.000 0.267 120 T C 2.014 176.584 174.700 -0.216 0.000 1.036 120 T CA 0.972 62.996 62.100 -0.127 0.000 1.148 120 T CB -0.247 68.568 68.868 -0.088 0.000 0.863 120 T HN 0.076 nan 8.240 nan 0.000 0.436 121 L N 0.413 121.446 121.223 -0.318 0.000 2.056 121 L HA -0.097 4.393 4.340 0.249 0.000 0.207 121 L C 3.020 179.336 176.870 -0.924 0.000 1.078 121 L CA 0.870 55.414 54.840 -0.493 0.000 0.749 121 L CB -0.736 41.072 42.059 -0.418 0.000 0.901 121 L HN 0.432 nan 8.230 nan 0.000 0.433 122 C N 0.289 118.846 119.300 -1.238 0.000 2.413 122 C HA -0.190 4.420 4.460 0.249 0.000 0.276 122 C C 3.136 177.862 174.990 -0.441 0.000 1.236 122 C CA 0.902 59.249 59.018 -1.119 0.000 1.735 122 C CB -0.741 26.680 27.740 -0.531 0.000 2.031 122 C HN 0.566 nan 8.230 nan 0.000 0.474 123 A N -0.601 122.054 122.820 -0.275 0.000 1.877 123 A HA -0.187 4.282 4.320 0.249 0.000 0.216 123 A C 2.312 179.875 177.584 -0.035 0.000 1.186 123 A CA 2.207 54.175 52.037 -0.115 0.000 0.620 123 A CB -1.447 17.505 19.000 -0.080 0.000 0.822 123 A HN 0.759 nan 8.150 nan 0.000 0.443 124 C N -1.681 117.610 119.300 -0.015 0.000 2.401 124 C HA -0.138 4.471 4.460 0.249 0.000 0.276 124 C C 2.637 177.769 174.990 0.236 0.000 1.233 124 C CA 1.407 60.546 59.018 0.201 0.000 1.753 124 C CB -1.593 26.239 27.740 0.154 0.000 2.029 124 C HN 0.825 nan 8.230 nan 0.000 0.478 125 H N 0.520 119.551 119.070 -0.065 0.000 2.321 125 H HA -0.163 4.542 4.556 0.249 0.000 0.300 125 H C 2.298 177.630 175.328 0.006 0.000 1.087 125 H CA 2.278 58.316 56.048 -0.017 0.000 1.319 125 H CB -0.408 29.302 29.762 -0.087 0.000 1.379 125 H HN 0.530 nan 8.280 nan 0.000 0.501 126 Q N -0.111 119.647 119.800 -0.070 0.000 2.061 126 Q HA -0.153 4.337 4.340 0.249 0.000 0.204 126 Q C 2.326 178.235 176.000 -0.152 0.000 0.984 126 Q CA 1.900 57.639 55.803 -0.108 0.000 0.846 126 Q CB -0.096 28.615 28.738 -0.045 0.000 0.902 126 Q HN 0.545 nan 8.270 nan 0.000 0.421 127 L N -0.341 120.827 121.223 -0.092 0.000 2.083 127 L HA -0.222 4.267 4.340 0.249 0.000 0.209 127 L C 2.735 179.398 176.870 -0.344 0.000 1.083 127 L CA 1.388 56.159 54.840 -0.115 0.000 0.752 127 L CB -0.764 41.329 42.059 0.056 0.000 0.899 127 L HN 0.454 nan 8.230 nan 0.000 0.433 128 H N 0.095 118.750 119.070 -0.691 0.000 2.321 128 H HA -0.166 4.540 4.556 0.250 0.000 0.300 128 H C 2.094 177.080 175.328 -0.570 0.000 1.087 128 H CA 1.476 56.912 56.048 -1.021 0.000 1.319 128 H CB 0.322 29.511 29.762 -0.956 0.000 1.379 128 H HN 0.339 nan 8.280 nan 0.000 0.501 129 Q N 0.766 120.249 119.800 -0.528 0.000 2.181 129 Q HA -0.130 4.359 4.340 0.249 0.000 0.205 129 Q C 1.855 177.646 176.000 -0.348 0.000 0.980 129 Q CA 1.135 56.671 55.803 -0.444 0.000 0.862 129 Q CB -0.254 28.289 28.738 -0.325 0.000 0.905 129 Q HN 0.708 nan 8.270 nan 0.000 0.429 130 E N -0.634 119.385 120.200 -0.302 0.000 2.511 130 E HA 0.066 4.566 4.350 0.249 0.000 0.196 130 E C 0.736 177.193 176.600 -0.240 0.000 1.066 130 E CA 0.353 56.620 56.400 -0.222 0.000 0.871 130 E CB 0.072 29.671 29.700 -0.168 0.000 0.863 130 E HN 0.508 nan 8.360 nan 0.000 0.520 131 G N 1.732 110.325 108.800 -0.344 0.000 2.143 131 G HA2 -0.337 3.772 3.960 0.249 0.000 0.249 131 G HA3 -0.337 3.772 3.960 0.249 0.000 0.249 131 G C 0.806 175.565 174.900 -0.235 0.000 0.981 131 G CA 0.521 45.438 45.100 -0.305 0.000 0.665 131 G HN 0.248 nan 8.290 nan 0.000 0.528 132 K N -0.910 119.342 120.400 -0.247 0.000 2.366 132 K HA 0.334 4.803 4.320 0.249 0.000 0.198 132 K C 0.648 177.247 176.600 -0.002 0.000 1.044 132 K CA 1.160 57.373 56.287 -0.124 0.000 0.973 132 K CB 0.086 32.520 32.500 -0.110 0.000 0.767 132 K HN 0.798 nan 8.250 nan 0.000 0.475 133 F N -4.490 115.412 119.950 -0.081 0.000 2.654 133 F HA 0.289 4.966 4.527 0.250 0.000 0.308 133 F C 0.340 176.208 175.800 0.113 0.000 1.108 133 F CA -1.294 56.701 58.000 -0.008 0.000 0.957 133 F CB 0.755 39.745 39.000 -0.016 0.000 1.309 133 F HN -0.426 nan 8.300 nan 0.000 0.446 134 V N 0.221 120.319 119.914 0.306 0.000 2.300 134 V HA 0.083 4.352 4.120 0.249 0.000 0.241 134 V C 0.535 176.814 176.094 0.309 0.000 1.034 134 V CA 1.115 63.557 62.300 0.235 0.000 1.021 134 V CB -0.373 31.537 31.823 0.146 0.000 0.662 134 V HN 0.787 nan 8.190 nan 0.000 0.458 135 E N -0.099 120.289 120.200 0.313 0.000 2.207 135 E HA 0.520 5.019 4.350 0.249 0.000 0.270 135 E C -1.339 175.355 176.600 0.156 0.000 0.927 135 E CA -0.807 55.702 56.400 0.182 0.000 0.799 135 E CB 2.551 32.263 29.700 0.018 0.000 1.172 135 E HN 0.124 nan 8.360 nan 0.000 0.404 136 L N 1.255 122.502 121.223 0.040 0.000 2.325 136 L HA 0.632 5.122 4.340 0.249 0.000 0.279 136 L C -0.175 176.493 176.870 -0.338 0.000 1.054 136 L CA 0.136 54.851 54.840 -0.208 0.000 0.804 136 L CB 1.394 43.415 42.059 -0.063 0.000 1.200 136 L HN 0.592 nan 8.230 nan 0.000 0.436 137 G N 4.531 113.003 108.800 -0.547 0.000 2.630 137 G HA2 0.683 4.792 3.960 0.249 0.000 0.296 137 G HA3 0.683 4.792 3.960 0.249 0.000 0.296 137 G C -1.726 172.992 174.900 -0.303 0.000 1.285 137 G CA -0.756 44.020 45.100 -0.539 0.000 0.958 137 G HN 0.640 nan 8.290 nan 0.000 0.479 138 L N 0.092 121.221 121.223 -0.158 0.000 2.354 138 L HA 0.764 5.253 4.340 0.249 0.000 0.269 138 L C -0.086 176.600 176.870 -0.307 0.000 1.005 138 L CA -0.913 53.812 54.840 -0.192 0.000 0.819 138 L CB 2.408 44.313 42.059 -0.256 0.000 1.311 138 L HN 0.540 nan 8.230 nan 0.000 0.423 139 S N 1.019 116.593 115.700 -0.210 0.000 2.548 139 S HA 0.443 5.063 4.470 0.249 0.000 0.276 139 S C -0.187 174.415 174.600 0.003 0.000 1.129 139 S CA -0.461 57.526 58.200 -0.355 0.000 0.931 139 S CB 0.885 63.897 63.200 -0.313 0.000 1.068 139 S HN 0.781 nan 8.310 nan 0.000 0.480 140 N N 1.007 119.790 118.700 0.139 0.000 2.800 140 N HA -0.163 4.726 4.740 0.249 0.000 0.250 140 N C -1.243 174.425 175.510 0.263 0.000 1.078 140 N CA 1.049 54.297 53.050 0.330 0.000 0.804 140 N CB -1.601 37.012 38.487 0.210 0.000 1.135 140 N HN 0.596 nan 8.380 nan 0.000 0.565 141 Y N 0.697 121.195 120.300 0.331 0.000 2.301 141 Y HA 0.563 5.257 4.550 0.240 0.000 0.325 141 Y C 1.144 177.255 175.900 0.350 0.000 1.203 141 Y CA -0.226 58.014 58.100 0.233 0.000 1.255 141 Y CB 0.853 39.394 38.460 0.135 0.000 1.232 141 Y HN 0.142 nan 8.280 nan 0.000 0.501 142 A N 1.059 123.935 122.820 0.093 0.000 2.351 142 A HA 0.293 4.762 4.320 0.249 0.000 0.257 142 A C 1.327 178.867 177.584 -0.074 0.000 1.087 142 A CA 0.087 52.035 52.037 -0.147 0.000 0.798 142 A CB -0.005 18.502 19.000 -0.822 0.000 1.033 142 A HN 0.967 nan 8.150 nan 0.000 0.488 143 S N 1.649 117.427 115.700 0.130 0.000 2.372 143 S HA -0.250 4.369 4.470 0.249 0.000 0.227 143 S C 1.752 176.399 174.600 0.079 0.000 1.044 143 S CA 1.902 60.162 58.200 0.100 0.000 1.050 143 S CB -0.945 62.348 63.200 0.155 0.000 0.901 143 S HN 1.055 nan 8.310 nan 0.000 0.447 144 W N 2.023 123.351 121.300 0.047 0.000 2.374 144 W HA 0.035 4.798 4.660 0.171 0.000 0.288 144 W C 1.477 178.017 176.519 0.035 0.000 1.218 144 W CA 0.985 58.346 57.345 0.027 0.000 1.245 144 W CB -0.782 28.674 29.460 -0.007 0.000 1.126 144 W HN 0.394 nan 8.180 nan 0.000 0.545 145 E N 1.112 121.034 120.200 -0.464 0.000 2.107 145 E HA -0.133 4.367 4.350 0.249 0.000 0.191 145 E C 2.437 178.958 176.600 -0.131 0.000 0.982 145 E CA 1.452 57.634 56.400 -0.364 0.000 0.809 145 E CB -0.201 29.212 29.700 -0.479 0.000 0.756 145 E HN 0.072 nan 8.360 nan 0.000 0.459 146 V N 1.651 121.506 119.914 -0.100 0.000 2.287 146 V HA -0.302 3.967 4.120 0.249 0.000 0.248 146 V C 2.397 178.321 176.094 -0.283 0.000 1.053 146 V CA 1.960 64.180 62.300 -0.134 0.000 1.027 146 V CB -0.809 30.995 31.823 -0.032 0.000 0.646 146 V HN 0.311 nan 8.190 nan 0.000 0.447 147 A N -0.306 122.366 122.820 -0.246 0.000 1.902 147 A HA -0.296 4.173 4.320 0.249 0.000 0.217 147 A C 2.305 179.734 177.584 -0.259 0.000 1.181 147 A CA 2.087 53.865 52.037 -0.432 0.000 0.623 147 A CB -0.573 18.445 19.000 0.031 0.000 0.818 147 A HN 0.657 nan 8.150 nan 0.000 0.443 148 E N -0.176 119.997 120.200 -0.046 0.000 2.058 148 E HA -0.200 4.299 4.350 0.249 0.000 0.194 148 E C 1.880 178.458 176.600 -0.036 0.000 0.997 148 E CA 1.508 57.922 56.400 0.022 0.000 0.801 148 E CB -0.243 29.528 29.700 0.118 0.000 0.746 148 E HN 0.675 nan 8.360 nan 0.000 0.450 149 I N 0.441 120.953 120.570 -0.097 0.000 2.163 149 I HA -0.323 3.996 4.170 0.249 0.000 0.240 149 I C 2.636 178.694 176.117 -0.098 0.000 1.081 149 I CA 0.815 62.063 61.300 -0.087 0.000 1.353 149 I CB -0.297 37.599 38.000 -0.173 0.000 1.054 149 I HN 0.345 nan 8.210 nan 0.000 0.407 150 C N 0.379 119.533 119.300 -0.243 0.000 2.413 150 C HA -0.168 4.441 4.460 0.249 0.000 0.276 150 C C 3.024 177.962 174.990 -0.086 0.000 1.248 150 C CA 1.568 60.452 59.018 -0.223 0.000 1.742 150 C CB -1.225 26.186 27.740 -0.548 0.000 2.017 150 C HN 0.528 nan 8.230 nan 0.000 0.481 151 T N 1.520 116.019 114.554 -0.092 0.000 2.746 151 T HA -0.126 4.373 4.350 0.249 0.000 0.267 151 T C 1.700 176.402 174.700 0.004 0.000 1.039 151 T CA 1.295 63.419 62.100 0.039 0.000 1.142 151 T CB -0.310 68.602 68.868 0.074 0.000 0.866 151 T HN 0.469 nan 8.240 nan 0.000 0.444 152 L N 0.373 121.598 121.223 0.002 0.000 2.056 152 L HA -0.099 4.391 4.340 0.249 0.000 0.207 152 L C 2.904 179.717 176.870 -0.095 0.000 1.078 152 L CA 0.892 55.722 54.840 -0.015 0.000 0.749 152 L CB -0.647 41.477 42.059 0.109 0.000 0.901 152 L HN 0.379 nan 8.230 nan 0.000 0.433 153 C N -0.244 119.085 119.300 0.048 0.000 2.429 153 C HA -0.169 4.440 4.460 0.249 0.000 0.277 153 C C 2.800 177.725 174.990 -0.109 0.000 1.262 153 C CA 0.657 59.719 59.018 0.074 0.000 1.733 153 C CB -0.663 27.176 27.740 0.165 0.000 2.010 153 C HN 0.423 nan 8.230 nan 0.000 0.483 154 K N 1.601 121.967 120.400 -0.058 0.000 2.001 154 K HA -0.185 4.284 4.320 0.249 0.000 0.214 154 K C 2.282 178.801 176.600 -0.134 0.000 1.050 154 K CA 2.234 58.486 56.287 -0.058 0.000 0.934 154 K CB -0.277 32.228 32.500 0.010 0.000 0.718 154 K HN 0.654 nan 8.250 nan 0.000 0.443 155 S N 0.409 116.013 115.700 -0.159 0.000 2.428 155 S HA -0.041 4.578 4.470 0.249 0.000 0.230 155 S C 1.385 175.789 174.600 -0.325 0.000 1.014 155 S CA 0.913 58.999 58.200 -0.190 0.000 0.957 155 S CB -0.092 63.023 63.200 -0.143 0.000 0.784 155 S HN 0.213 nan 8.310 nan 0.000 0.499 156 N N 1.192 119.552 118.700 -0.567 0.000 2.270 156 N HA 0.186 5.076 4.740 0.249 0.000 0.198 156 N C 0.984 175.982 175.510 -0.853 0.000 1.117 156 N CA 0.649 53.150 53.050 -0.915 0.000 0.845 156 N CB 0.496 37.819 38.487 -1.939 0.000 0.980 156 N HN 0.649 nan 8.380 nan 0.000 0.486 157 G N 0.916 109.413 108.800 -0.505 0.000 2.283 157 G HA2 -0.228 3.881 3.960 0.249 0.000 0.280 157 G HA3 -0.228 3.881 3.960 0.249 0.000 0.280 157 G C -0.406 174.256 174.900 -0.397 0.000 1.029 157 G CA -0.033 44.868 45.100 -0.332 0.000 0.840 157 G HN 0.242 nan 8.290 nan 0.000 0.505 158 W N -0.723 120.359 121.300 -0.364 0.000 2.448 158 W HA 0.651 5.459 4.660 0.245 0.000 0.339 158 W C 0.937 177.373 176.519 -0.138 0.000 1.124 158 W CA -2.635 54.422 57.345 -0.481 0.000 1.262 158 W CB 0.378 29.713 29.460 -0.208 0.000 1.251 158 W HN 0.222 nan 8.180 nan 0.000 0.597 159 I N 3.567 124.350 120.570 0.354 0.000 2.826 159 I HA -0.103 4.216 4.170 0.249 0.000 0.295 159 I C 0.155 176.344 176.117 0.119 0.000 1.213 159 I CA 0.179 61.580 61.300 0.167 0.000 1.436 159 I CB 0.270 38.263 38.000 -0.012 0.000 1.348 159 I HN 0.085 nan 8.210 nan 0.000 0.570 160 L N 9.376 130.634 121.223 0.059 0.000 2.395 160 L HA 0.409 4.898 4.340 0.249 0.000 0.269 160 L C -1.977 174.891 176.870 -0.002 0.000 1.133 160 L CA -1.751 53.110 54.840 0.035 0.000 0.812 160 L CB 0.510 42.589 42.059 0.032 0.000 1.125 160 L HN 0.516 nan 8.230 nan 0.000 0.452 161 P HA 0.085 nan 4.420 nan 0.000 0.271 161 P C 0.039 177.308 177.300 -0.051 0.000 1.216 161 P CA -0.161 62.891 63.100 -0.080 0.000 0.776 161 P CB 0.859 32.483 31.700 -0.127 0.000 0.881 162 T N -1.268 113.240 114.554 -0.075 0.000 3.010 162 T HA 0.262 4.761 4.350 0.249 0.000 0.257 162 T C 0.493 175.147 174.700 -0.077 0.000 1.020 162 T CA -0.093 61.979 62.100 -0.048 0.000 0.938 162 T CB 0.061 68.906 68.868 -0.040 0.000 1.049 162 T HN 0.191 nan 8.240 nan 0.000 0.522 163 V N 1.227 121.051 119.914 -0.151 0.000 2.789 163 V HA 0.590 4.859 4.120 0.249 0.000 0.311 163 V C -1.696 174.351 176.094 -0.079 0.000 1.073 163 V CA -1.361 60.810 62.300 -0.216 0.000 0.921 163 V CB 2.179 33.707 31.823 -0.493 0.000 1.009 163 V HN 0.384 nan 8.190 nan 0.000 0.426 164 Y N 2.900 123.142 120.300 -0.097 0.000 2.350 164 Y HA 0.565 5.276 4.550 0.269 0.000 0.338 164 Y C -0.106 175.718 175.900 -0.126 0.000 0.961 164 Y CA -0.419 57.681 58.100 0.001 0.000 1.100 164 Y CB 1.925 40.448 38.460 0.105 0.000 1.179 164 Y HN 0.698 nan 8.280 nan 0.000 0.454 165 Q N 4.353 123.961 119.800 -0.320 0.000 2.347 165 Q HA 0.664 5.154 4.340 0.249 0.000 0.262 165 Q C -0.962 174.931 176.000 -0.178 0.000 0.980 165 Q CA -0.630 55.007 55.803 -0.277 0.000 0.867 165 Q CB 1.137 29.646 28.738 -0.381 0.000 1.242 165 Q HN 0.977 nan 8.270 nan 0.000 0.453 166 G N 3.000 111.647 108.800 -0.254 0.000 2.619 166 G HA2 0.401 4.510 3.960 0.249 0.000 0.296 166 G HA3 0.401 4.510 3.960 0.249 0.000 0.296 166 G C -1.306 173.345 174.900 -0.416 0.000 1.334 166 G CA -0.899 44.230 45.100 0.047 0.000 0.934 166 G HN 0.677 nan 8.290 nan 0.000 0.476 167 M N 1.876 121.172 119.600 -0.506 0.000 2.194 167 M HA 0.510 5.140 4.480 0.249 0.000 0.347 167 M C -1.777 174.595 176.300 0.120 0.000 1.439 167 M CA -0.266 54.718 55.300 -0.525 0.000 1.131 167 M CB 0.273 32.772 32.600 -0.169 0.000 1.733 167 M HN 0.522 nan 8.290 nan 0.000 0.467 168 Y N 5.724 126.019 120.300 -0.008 0.000 2.390 168 Y HA 0.453 5.160 4.550 0.262 0.000 0.324 168 Y C -1.586 174.363 175.900 0.082 0.000 1.151 168 Y CA -1.248 56.902 58.100 0.083 0.000 1.053 168 Y CB 1.213 39.801 38.460 0.213 0.000 1.277 168 Y HN 0.926 nan 8.280 nan 0.000 0.432 169 N N 1.906 120.484 118.700 -0.204 0.000 3.179 169 N HA 0.563 5.452 4.740 0.249 0.000 0.250 169 N C -0.256 174.839 175.510 -0.691 0.000 1.507 169 N CA -0.335 52.513 53.050 -0.336 0.000 0.883 169 N CB 0.560 38.957 38.487 -0.150 0.000 1.435 169 N HN 0.465 nan 8.380 nan 0.000 0.532 170 A N -0.796 121.445 122.820 -0.965 0.000 2.024 170 A HA -0.064 4.406 4.320 0.249 0.000 0.220 170 A C 1.381 178.445 177.584 -0.866 0.000 1.164 170 A CA 2.286 53.237 52.037 -1.810 0.000 0.643 170 A CB -1.255 16.690 19.000 -1.758 0.000 0.806 170 A HN 0.913 nan 8.150 nan 0.000 0.451 171 T N -4.294 110.060 114.554 -0.334 0.000 3.129 171 T HA 0.326 4.825 4.350 0.249 0.000 0.267 171 T C 0.059 174.854 174.700 0.158 0.000 1.018 171 T CA 0.358 62.471 62.100 0.021 0.000 0.903 171 T CB 0.110 69.034 68.868 0.093 0.000 1.067 171 T HN 0.092 nan 8.240 nan 0.000 0.549 172 T N 2.175 116.686 114.554 -0.072 0.000 3.103 172 T HA 0.427 4.926 4.350 0.249 0.000 0.352 172 T C 0.189 174.819 174.700 -0.117 0.000 1.048 172 T CA -0.743 61.403 62.100 0.075 0.000 1.175 172 T CB 1.049 70.088 68.868 0.285 0.000 1.029 172 T HN 0.200 nan 8.240 nan 0.000 0.498 173 R N 0.956 121.083 120.500 -0.622 0.000 2.600 173 R HA 0.204 4.694 4.340 0.249 0.000 0.392 173 R C 1.834 177.998 176.300 -0.227 0.000 1.032 173 R CA -0.266 55.512 56.100 -0.536 0.000 1.139 173 R CB 0.502 30.032 30.300 -1.283 0.000 1.400 173 R HN 0.484 nan 8.270 nan 0.000 0.566 174 Q N 1.557 121.401 119.800 0.074 0.000 2.152 174 Q HA -0.147 4.343 4.340 0.249 0.000 0.206 174 Q C 1.888 177.965 176.000 0.128 0.000 0.985 174 Q CA 2.218 58.185 55.803 0.274 0.000 0.863 174 Q CB 0.104 29.096 28.738 0.423 0.000 0.904 174 Q HN 0.330 nan 8.270 nan 0.000 0.422 175 V N -1.843 117.987 119.914 -0.139 0.000 2.828 175 V HA -0.224 4.045 4.120 0.249 0.000 0.260 175 V C 1.545 177.361 176.094 -0.463 0.000 1.101 175 V CA 2.012 63.983 62.300 -0.547 0.000 1.123 175 V CB -0.672 30.661 31.823 -0.817 0.000 0.704 175 V HN 0.304 nan 8.190 nan 0.000 0.493 176 E N 1.324 121.327 120.200 -0.327 0.000 2.072 176 E HA -0.073 4.426 4.350 0.249 0.000 0.191 176 E C 2.456 178.976 176.600 -0.133 0.000 0.985 176 E CA 1.321 57.560 56.400 -0.267 0.000 0.801 176 E CB -0.371 29.237 29.700 -0.153 0.000 0.750 176 E HN 0.725 nan 8.360 nan 0.000 0.452 177 A N 1.194 123.999 122.820 -0.024 0.000 1.877 177 A HA -0.221 4.249 4.320 0.249 0.000 0.216 177 A C 1.841 179.436 177.584 0.020 0.000 1.186 177 A CA 1.654 53.712 52.037 0.034 0.000 0.620 177 A CB -0.130 18.935 19.000 0.108 0.000 0.822 177 A HN 0.155 nan 8.150 nan 0.000 0.443 178 E N -2.075 118.141 120.200 0.026 0.000 2.406 178 E HA 0.113 4.612 4.350 0.249 0.000 0.204 178 E C 1.822 178.411 176.600 -0.019 0.000 0.820 178 E CA 0.198 56.624 56.400 0.043 0.000 1.136 178 E CB -0.125 29.654 29.700 0.132 0.000 1.129 178 E HN 0.350 nan 8.360 nan 0.000 0.530 179 L N 1.504 122.654 121.223 -0.121 0.000 1.994 179 L HA -0.147 4.342 4.340 0.249 0.000 0.208 179 L C 2.033 178.739 176.870 -0.273 0.000 1.071 179 L CA 1.414 56.091 54.840 -0.272 0.000 0.745 179 L CB -0.314 41.339 42.059 -0.677 0.000 0.892 179 L HN 0.076 nan 8.230 nan 0.000 0.431 180 L N 0.013 121.030 121.223 -0.342 0.000 2.012 180 L HA -0.123 4.366 4.340 0.249 0.000 0.210 180 L C -0.227 176.561 176.870 -0.136 0.000 1.073 180 L CA 2.197 56.855 54.840 -0.303 0.000 0.748 180 L CB -2.536 39.290 42.059 -0.390 0.000 0.891 180 L HN 0.220 nan 8.230 nan 0.000 0.431 181 P HA -0.153 nan 4.420 nan 0.000 0.216 181 P C 2.169 179.490 177.300 0.036 0.000 1.150 181 P CA 1.325 64.409 63.100 -0.027 0.000 0.837 181 P CB -0.192 31.494 31.700 -0.023 0.000 0.786 182 C N -0.820 118.516 119.300 0.059 0.000 2.432 182 C HA -0.106 4.503 4.460 0.249 0.000 0.277 182 C C 2.620 177.776 174.990 0.277 0.000 1.249 182 C CA 0.740 59.878 59.018 0.200 0.000 1.725 182 C CB -1.824 26.019 27.740 0.171 0.000 2.028 182 C HN 0.078 nan 8.230 nan 0.000 0.477 183 L N 0.548 121.840 121.223 0.115 0.000 2.141 183 L HA -0.077 4.412 4.340 0.249 0.000 0.209 183 L C 2.910 179.849 176.870 0.115 0.000 1.094 183 L CA 1.117 56.031 54.840 0.123 0.000 0.763 183 L CB -0.759 41.330 42.059 0.049 0.000 0.908 183 L HN 0.265 nan 8.230 nan 0.000 0.437 184 R N -0.539 120.000 120.500 0.065 0.000 2.075 184 R HA -0.165 4.324 4.340 0.249 0.000 0.232 184 R C 2.159 178.476 176.300 0.028 0.000 1.126 184 R CA 1.361 57.483 56.100 0.036 0.000 0.963 184 R CB -1.275 29.030 30.300 0.010 0.000 0.858 184 R HN 0.401 nan 8.270 nan 0.000 0.435 185 H N -0.281 118.752 119.070 -0.062 0.000 2.352 185 H HA -0.068 4.639 4.556 0.250 0.000 0.299 185 H C 0.992 176.150 175.328 -0.282 0.000 1.097 185 H CA 1.719 57.638 56.048 -0.216 0.000 1.311 185 H CB -0.136 29.414 29.762 -0.353 0.000 1.377 185 H HN 0.123 nan 8.280 nan 0.000 0.504 186 F N -0.819 119.097 119.950 -0.057 0.000 2.727 186 F HA 0.272 4.941 4.527 0.238 0.000 0.302 186 F C 1.721 177.483 175.800 -0.064 0.000 1.097 186 F CA 0.612 58.558 58.000 -0.089 0.000 1.330 186 F CB 0.590 39.601 39.000 0.018 0.000 1.084 186 F HN 0.385 nan 8.300 nan 0.000 0.578 187 G N 1.123 109.971 108.800 0.079 0.000 2.171 187 G HA2 -0.251 3.858 3.960 0.249 0.000 0.238 187 G HA3 -0.251 3.858 3.960 0.249 0.000 0.238 187 G C -0.417 174.524 174.900 0.068 0.000 1.039 187 G CA -0.449 44.678 45.100 0.047 0.000 0.759 187 G HN 0.165 nan 8.290 nan 0.000 0.501 188 L N 0.502 121.782 121.223 0.094 0.000 2.322 188 L HA 0.700 5.189 4.340 0.249 0.000 0.279 188 L C 1.212 178.141 176.870 0.097 0.000 1.036 188 L CA -1.005 53.886 54.840 0.085 0.000 0.807 188 L CB 1.255 43.383 42.059 0.114 0.000 1.226 188 L HN 0.456 nan 8.230 nan 0.000 0.433 189 R N 1.545 122.094 120.500 0.081 0.000 2.528 189 R HA 0.532 5.021 4.340 0.249 0.000 0.271 189 R C -1.135 175.283 176.300 0.196 0.000 1.056 189 R CA -0.479 55.704 56.100 0.139 0.000 1.117 189 R CB 0.822 31.213 30.300 0.152 0.000 1.085 189 R HN 0.417 nan 8.270 nan 0.000 0.530 190 F N 1.938 121.977 119.950 0.148 0.000 2.467 190 F HA 0.406 5.084 4.527 0.253 0.000 0.336 190 F C -1.511 174.541 175.800 0.420 0.000 1.123 190 F CA -1.018 57.098 58.000 0.194 0.000 0.964 190 F CB 1.277 40.321 39.000 0.075 0.000 1.136 190 F HN 0.374 nan 8.300 nan 0.000 0.447 191 Y N 4.544 124.584 120.300 -0.435 0.000 2.335 191 Y HA 0.643 5.341 4.550 0.248 0.000 0.338 191 Y C 0.094 175.662 175.900 -0.553 0.000 0.977 191 Y CA -1.975 55.953 58.100 -0.287 0.000 1.114 191 Y CB 1.363 39.764 38.460 -0.097 0.000 1.182 191 Y HN 0.721 nan 8.280 nan 0.000 0.463 192 A N 5.178 127.958 122.820 -0.066 0.000 2.276 192 A HA 0.572 5.042 4.320 0.249 0.000 0.300 192 A C -0.945 176.685 177.584 0.077 0.000 1.235 192 A CA -0.479 51.580 52.037 0.037 0.000 0.867 192 A CB -0.348 18.837 19.000 0.309 0.000 1.137 192 A HN 0.656 nan 8.150 nan 0.000 0.527 193 Y N 0.864 121.208 120.300 0.073 0.000 2.519 193 Y HA 0.527 5.229 4.550 0.253 0.000 0.324 193 Y C 0.297 176.296 175.900 0.165 0.000 1.214 193 Y CA -1.670 56.479 58.100 0.082 0.000 1.260 193 Y CB 0.315 38.802 38.460 0.044 0.000 1.311 193 Y HN 0.838 nan 8.280 nan 0.000 0.505 194 N N 0.608 119.597 118.700 0.482 0.000 2.725 194 N HA -0.164 4.725 4.740 0.249 0.000 0.251 194 N C -2.331 173.279 175.510 0.167 0.000 1.031 194 N CA 0.375 53.650 53.050 0.374 0.000 0.720 194 N CB -0.589 38.257 38.487 0.599 0.000 0.930 194 N HN 0.624 nan 8.380 nan 0.000 0.543 195 P HA -0.135 nan 4.420 nan 0.000 0.225 195 P C 0.694 177.997 177.300 0.004 0.000 1.148 195 P CA 1.136 64.259 63.100 0.038 0.000 0.779 195 P CB 0.280 32.000 31.700 0.033 0.000 0.780 196 L N -1.579 119.654 121.223 0.016 0.000 3.066 196 L HA 0.451 4.940 4.340 0.249 0.000 0.265 196 L C 0.591 177.415 176.870 -0.076 0.000 1.232 196 L CA -0.330 54.504 54.840 -0.010 0.000 1.031 196 L CB -0.295 41.785 42.059 0.035 0.000 1.379 196 L HN -0.143 nan 8.230 nan 0.000 0.563 197 A N 0.306 123.017 122.820 -0.183 0.000 2.687 197 A HA -0.145 4.324 4.320 0.249 0.000 0.299 197 A C 1.443 178.931 177.584 -0.161 0.000 1.497 197 A CA 0.830 52.466 52.037 -0.669 0.000 0.751 197 A CB -1.926 16.472 19.000 -1.003 0.000 1.048 197 A HN 1.069 nan 8.150 nan 0.000 0.464 198 G N -2.181 106.723 108.800 0.173 0.000 2.166 198 G HA2 0.222 4.331 3.960 0.249 0.000 0.260 198 G HA3 0.222 4.331 3.960 0.249 0.000 0.260 198 G C 1.178 176.208 174.900 0.217 0.000 0.986 198 G CA 1.042 46.250 45.100 0.179 0.000 0.683 198 G HN 3.018 nan 8.290 nan 0.000 0.527 199 G N -1.870 107.073 108.800 0.239 0.000 2.201 199 G HA2 -0.117 3.993 3.960 0.249 0.000 0.212 199 G HA3 -0.117 3.993 3.960 0.249 0.000 0.212 199 G C 1.085 176.202 174.900 0.361 0.000 0.994 199 G CA 0.671 45.951 45.100 0.300 0.000 0.644 199 G HN 1.284 nan 8.290 nan 0.000 0.508 200 L N 0.657 122.048 121.223 0.280 0.000 2.083 200 L HA 0.254 4.744 4.340 0.249 0.000 0.209 200 L C 2.530 179.298 176.870 -0.169 0.000 1.083 200 L CA 1.983 56.785 54.840 -0.063 0.000 0.752 200 L CB -0.185 41.571 42.059 -0.506 0.000 0.899 200 L HN 0.400 nan 8.230 nan 0.000 0.433 201 L N -0.833 120.310 121.223 -0.134 0.000 2.650 201 L HA -0.066 4.423 4.340 0.249 0.000 0.235 201 L C 2.027 178.889 176.870 -0.013 0.000 1.149 201 L CA 0.791 55.581 54.840 -0.084 0.000 0.887 201 L CB -0.882 41.148 42.059 -0.049 0.000 1.021 201 L HN 0.440 nan 8.230 nan 0.000 0.441 202 T N -4.364 110.188 114.554 -0.004 0.000 3.023 202 T HA 0.032 4.532 4.350 0.249 0.000 0.266 202 T C 1.668 176.351 174.700 -0.030 0.000 1.093 202 T CA 0.642 62.739 62.100 -0.006 0.000 1.129 202 T CB 0.086 68.943 68.868 -0.017 0.000 0.899 202 T HN 0.432 nan 8.240 nan 0.000 0.491 203 G N 2.459 111.231 108.800 -0.047 0.000 2.162 203 G HA2 -0.375 3.734 3.960 0.249 0.000 0.260 203 G HA3 -0.375 3.734 3.960 0.249 0.000 0.260 203 G C 0.747 175.623 174.900 -0.039 0.000 0.976 203 G CA 0.705 45.782 45.100 -0.038 0.000 0.655 203 G HN 0.831 nan 8.290 nan 0.000 0.533 204 K N -0.979 119.344 120.400 -0.129 0.000 2.432 204 K HA 0.224 4.693 4.320 0.249 0.000 0.196 204 K C 0.549 177.018 176.600 -0.218 0.000 1.038 204 K CA 0.384 56.537 56.287 -0.224 0.000 0.986 204 K CB 0.095 32.386 32.500 -0.347 0.000 0.782 204 K HN 0.387 nan 8.250 nan 0.000 0.485 205 Y N 2.058 122.434 120.300 0.126 0.000 2.534 205 Y HA 0.316 5.015 4.550 0.249 0.000 0.329 205 Y C -0.090 175.919 175.900 0.182 0.000 1.154 205 Y CA -1.255 56.966 58.100 0.202 0.000 1.192 205 Y CB 1.376 39.972 38.460 0.225 0.000 1.275 205 Y HN -0.084 nan 8.280 nan 0.000 0.491 206 K N 0.571 121.102 120.400 0.219 0.000 2.318 206 K HA 0.256 4.725 4.320 0.249 0.000 0.249 206 K C -0.114 176.186 176.600 -0.500 0.000 0.942 206 K CA -0.777 55.442 56.287 -0.113 0.000 0.808 206 K CB 1.168 33.660 32.500 -0.013 0.000 1.189 206 K HN 0.823 nan 8.250 nan 0.000 0.428 207 Y N 2.067 121.617 120.300 -1.250 0.000 2.181 207 Y HA -0.265 4.433 4.550 0.248 0.000 0.284 207 Y C 1.604 177.470 175.900 -0.056 0.000 1.179 207 Y CA 2.268 59.698 58.100 -1.116 0.000 1.179 207 Y CB 0.382 38.385 38.460 -0.762 0.000 0.973 207 Y HN 0.746 nan 8.280 nan 0.000 0.519 208 E N -0.858 119.275 120.200 -0.112 0.000 2.489 208 E HA -0.095 4.405 4.350 0.249 0.000 0.193 208 E C 0.966 177.528 176.600 -0.064 0.000 1.057 208 E CA 0.656 56.992 56.400 -0.107 0.000 0.866 208 E CB -0.330 29.349 29.700 -0.035 0.000 0.916 208 E HN 0.549 nan 8.360 nan 0.000 0.500 209 D N 2.603 123.037 120.400 0.057 0.000 2.228 209 D HA -0.196 4.593 4.640 0.249 0.000 0.203 209 D C 1.838 177.987 176.300 -0.253 0.000 0.988 209 D CA 1.466 55.474 54.000 0.015 0.000 0.864 209 D CB -0.070 40.914 40.800 0.307 0.000 0.928 209 D HN 0.543 nan 8.370 nan 0.000 0.469 210 K N 0.299 120.576 120.400 -0.205 0.000 2.211 210 K HA -0.107 4.362 4.320 0.249 0.000 0.203 210 K C 0.821 177.278 176.600 -0.238 0.000 1.050 210 K CA 1.191 57.288 56.287 -0.317 0.000 0.945 210 K CB 0.165 32.369 32.500 -0.492 0.000 0.732 210 K HN -0.043 nan 8.250 nan 0.000 0.451 211 D N 0.249 120.526 120.400 -0.205 0.000 2.355 211 D HA 0.063 4.852 4.640 0.249 0.000 0.206 211 D C 1.384 177.599 176.300 -0.142 0.000 1.010 211 D CA 0.884 54.796 54.000 -0.147 0.000 0.875 211 D CB 0.796 41.531 40.800 -0.109 0.000 0.966 211 D HN 0.439 nan 8.370 nan 0.000 0.512 212 G N 0.557 109.258 108.800 -0.166 0.000 2.727 212 G HA2 0.009 4.118 3.960 0.249 0.000 0.212 212 G HA3 0.009 4.118 3.960 0.249 0.000 0.212 212 G C 1.269 176.059 174.900 -0.184 0.000 2.076 212 G CA -0.054 44.964 45.100 -0.138 0.000 0.744 212 G HN -0.074 nan 8.290 nan 0.000 0.775 213 K N 0.069 120.366 120.400 -0.171 0.000 2.059 213 K HA -0.140 4.329 4.320 0.249 0.000 0.212 213 K C 0.503 176.919 176.600 -0.307 0.000 1.050 213 K CA 1.431 57.617 56.287 -0.170 0.000 0.927 213 K CB -0.238 32.205 32.500 -0.095 0.000 0.714 213 K HN 0.408 nan 8.250 nan 0.000 0.447 214 Q N -0.045 119.378 119.800 -0.628 0.000 2.443 214 Q HA -0.131 4.358 4.340 0.249 0.000 0.337 214 Q C -2.455 173.164 176.000 -0.635 0.000 1.401 214 Q CA -0.250 54.816 55.803 -1.229 0.000 0.943 214 Q CB -1.238 27.042 28.738 -0.764 0.000 1.177 214 Q HN 0.326 nan 8.270 nan 0.000 0.394 215 P HA 0.024 nan 4.420 nan 0.000 0.266 215 P C 0.213 177.671 177.300 0.263 0.000 1.215 215 P CA 0.137 63.272 63.100 0.058 0.000 0.763 215 P CB 0.993 32.816 31.700 0.204 0.000 0.806 216 V N 4.090 124.113 119.914 0.181 0.000 2.617 216 V HA 0.379 4.648 4.120 0.249 0.000 0.304 216 V C 0.833 177.060 176.094 0.221 0.000 1.040 216 V CA 2.089 64.506 62.300 0.196 0.000 1.149 216 V CB -0.299 31.587 31.823 0.105 0.000 0.914 216 V HN 1.054 nan 8.190 nan 0.000 0.487 217 G N 5.282 114.204 108.800 0.203 0.000 2.351 217 G HA2 0.125 4.235 3.960 0.249 0.000 0.279 217 G HA3 0.125 4.235 3.960 0.249 0.000 0.279 217 G C 0.013 174.944 174.900 0.053 0.000 1.297 217 G CA -0.022 45.173 45.100 0.158 0.000 0.886 217 G HN 0.812 nan 8.290 nan 0.000 0.493 218 R N -0.505 119.970 120.500 -0.043 0.000 2.140 218 R HA -0.027 4.462 4.340 0.249 0.000 0.250 218 R C 1.960 177.948 176.300 -0.520 0.000 1.150 218 R CA 2.708 58.574 56.100 -0.390 0.000 0.966 218 R CB -0.728 29.221 30.300 -0.585 0.000 0.869 218 R HN 0.435 nan 8.270 nan 0.000 0.445 219 F N -2.236 117.635 119.950 -0.132 0.000 2.749 219 F HA 0.316 4.991 4.527 0.246 0.000 0.300 219 F C -0.240 174.902 175.800 -1.097 0.000 1.103 219 F CA -0.208 57.496 58.000 -0.493 0.000 1.342 219 F CB 0.493 39.182 39.000 -0.518 0.000 1.098 219 F HN -0.193 nan 8.300 nan 0.000 0.586 220 F N -0.576 119.407 119.950 0.055 0.000 2.588 220 F HA 0.577 5.254 4.527 0.251 0.000 0.314 220 F C 0.680 176.481 175.800 0.001 0.000 1.134 220 F CA -1.032 56.967 58.000 -0.002 0.000 0.961 220 F CB 1.783 40.772 39.000 -0.017 0.000 1.239 220 F HN -0.104 nan 8.300 nan 0.000 0.448 221 G N 2.271 111.144 108.800 0.123 0.000 2.218 221 G HA2 -0.245 3.864 3.960 0.249 0.000 0.216 221 G HA3 -0.245 3.864 3.960 0.249 0.000 0.216 221 G C -0.360 174.561 174.900 0.036 0.000 0.994 221 G CA 0.082 45.232 45.100 0.082 0.000 0.637 221 G HN 0.960 nan 8.290 nan 0.000 0.505 222 N N -1.020 117.690 118.700 0.017 0.000 2.653 222 N HA 0.602 5.492 4.740 0.249 0.000 0.294 222 N C 0.609 176.135 175.510 0.027 0.000 1.305 222 N CA -0.547 52.516 53.050 0.022 0.000 0.827 222 N CB 0.373 38.868 38.487 0.014 0.000 1.415 222 N HN -0.148 nan 8.380 nan 0.000 0.546 223 N N -1.155 117.581 118.700 0.060 0.000 2.457 223 N HA 0.023 4.912 4.740 0.249 0.000 0.180 223 N C -0.229 175.251 175.510 -0.050 0.000 1.050 223 N CA 0.599 53.655 53.050 0.009 0.000 0.906 223 N CB -0.214 38.278 38.487 0.008 0.000 0.968 223 N HN 0.623 nan 8.380 nan 0.000 0.445 224 W N 0.696 121.946 121.300 -0.084 0.000 3.278 224 W HA 0.443 5.249 4.660 0.244 0.000 0.308 224 W C 1.860 178.373 176.519 -0.010 0.000 1.253 224 W CA -0.397 56.920 57.345 -0.047 0.000 1.759 224 W CB -0.211 29.256 29.460 0.010 0.000 1.093 224 W HN -0.020 nan 8.180 nan 0.000 0.648 225 A N 0.438 123.305 122.820 0.079 0.000 1.865 225 A HA -0.281 4.189 4.320 0.249 0.000 0.217 225 A C 1.882 179.443 177.584 -0.037 0.000 1.191 225 A CA 2.235 54.250 52.037 -0.036 0.000 0.623 225 A CB -0.641 18.285 19.000 -0.123 0.000 0.826 225 A HN 0.248 nan 8.150 nan 0.000 0.444 226 E N -0.251 119.904 120.200 -0.076 0.000 2.110 226 E HA -0.132 4.368 4.350 0.249 0.000 0.193 226 E C 1.951 178.517 176.600 -0.057 0.000 0.988 226 E CA 2.104 58.452 56.400 -0.087 0.000 0.804 226 E CB -0.678 28.954 29.700 -0.113 0.000 0.745 226 E HN 0.521 nan 8.360 nan 0.000 0.458 227 T N -0.338 114.168 114.554 -0.080 0.000 2.708 227 T HA -0.155 4.344 4.350 0.249 0.000 0.266 227 T C 1.373 176.033 174.700 -0.067 0.000 1.037 227 T CA 1.564 63.595 62.100 -0.113 0.000 1.146 227 T CB -0.602 68.139 68.868 -0.211 0.000 0.865 227 T HN 0.253 nan 8.240 nan 0.000 0.435 228 Y N 1.488 121.806 120.300 0.030 0.000 2.165 228 Y HA -0.100 4.602 4.550 0.253 0.000 0.286 228 Y C 2.722 178.821 175.900 0.331 0.000 1.155 228 Y CA 1.198 59.336 58.100 0.063 0.000 1.164 228 Y CB -0.158 38.150 38.460 -0.254 0.000 0.978 228 Y HN 0.067 nan 8.280 nan 0.000 0.513 229 R N -0.251 120.482 120.500 0.388 0.000 2.075 229 R HA -0.142 4.347 4.340 0.249 0.000 0.232 229 R C 1.795 178.273 176.300 0.297 0.000 1.126 229 R CA 1.343 57.685 56.100 0.402 0.000 0.963 229 R CB -0.347 29.979 30.300 0.042 0.000 0.858 229 R HN 0.351 nan 8.270 nan 0.000 0.435 230 N N 0.667 119.443 118.700 0.126 0.000 2.223 230 N HA -0.165 4.724 4.740 0.249 0.000 0.185 230 N C 1.653 177.175 175.510 0.020 0.000 1.016 230 N CA 0.980 54.068 53.050 0.063 0.000 0.863 230 N CB -0.203 38.272 38.487 -0.019 0.000 0.983 230 N HN 0.233 nan 8.380 nan 0.000 0.429 231 R N -0.723 119.732 120.500 -0.074 0.000 2.062 231 R HA 0.037 4.527 4.340 0.249 0.000 0.229 231 R C 0.993 177.145 176.300 -0.247 0.000 1.128 231 R CA 1.276 57.163 56.100 -0.355 0.000 0.960 231 R CB 0.030 29.850 30.300 -0.800 0.000 0.855 231 R HN 0.223 nan 8.270 nan 0.000 0.432 232 F N -2.977 117.192 119.950 0.364 0.000 2.819 232 F HA 0.160 4.835 4.527 0.247 0.000 0.325 232 F C 0.530 176.543 175.800 0.355 0.000 1.041 232 F CA -0.935 57.317 58.000 0.420 0.000 1.184 232 F CB 0.399 39.694 39.000 0.492 0.000 1.019 232 F HN 0.064 nan 8.300 nan 0.000 0.590 233 W N 4.796 126.301 121.300 0.342 0.000 1.864 233 W HA 0.359 5.167 4.660 0.247 0.000 0.425 233 W C -0.836 175.941 176.519 0.431 0.000 0.791 233 W CA 0.066 57.581 57.345 0.284 0.000 1.650 233 W CB -0.267 29.282 29.460 0.148 0.000 1.791 233 W HN -0.102 nan 8.180 nan 0.000 0.266 234 K N 2.043 122.723 120.400 0.467 0.000 2.371 234 K HA 0.075 4.544 4.320 0.249 0.000 0.251 234 K C 0.954 177.691 176.600 0.227 0.000 0.934 234 K CA -0.507 55.999 56.287 0.364 0.000 0.798 234 K CB 2.722 35.366 32.500 0.240 0.000 1.204 234 K HN 0.161 nan 8.250 nan 0.000 0.427 235 E N 1.031 121.128 120.200 -0.172 0.000 2.097 235 E HA -0.266 4.233 4.350 0.249 0.000 0.196 235 E C 0.799 177.311 176.600 -0.146 0.000 1.000 235 E CA 1.829 57.920 56.400 -0.516 0.000 0.804 235 E CB 0.054 29.248 29.700 -0.842 0.000 0.740 235 E HN 0.584 nan 8.360 nan 0.000 0.454 236 H N -1.992 117.073 119.070 -0.008 0.000 2.457 236 H HA -0.083 4.622 4.556 0.249 0.000 0.294 236 H C 2.023 177.387 175.328 0.062 0.000 1.064 236 H CA 1.256 57.319 56.048 0.024 0.000 1.330 236 H CB -0.037 29.743 29.762 0.030 0.000 1.395 236 H HN 0.325 nan 8.280 nan 0.000 0.541 237 H N -0.605 118.502 119.070 0.062 0.000 2.357 237 H HA -0.137 4.571 4.556 0.253 0.000 0.301 237 H C 1.510 176.717 175.328 -0.202 0.000 1.082 237 H CA 0.967 56.969 56.048 -0.077 0.000 1.342 237 H CB 0.107 29.783 29.762 -0.144 0.000 1.389 237 H HN 0.243 nan 8.280 nan 0.000 0.511 238 F N 1.281 121.213 119.950 -0.031 0.000 2.095 238 F HA -0.193 4.484 4.527 0.251 0.000 0.298 238 F C 2.521 178.293 175.800 -0.048 0.000 1.104 238 F CA 1.555 59.486 58.000 -0.116 0.000 1.232 238 F CB -0.254 38.648 39.000 -0.163 0.000 0.987 238 F HN 0.247 nan 8.300 nan 0.000 0.475 239 E N 0.051 120.334 120.200 0.140 0.000 2.097 239 E HA -0.261 4.238 4.350 0.249 0.000 0.196 239 E C 2.381 179.016 176.600 0.059 0.000 1.000 239 E CA 1.122 57.577 56.400 0.091 0.000 0.804 239 E CB -0.382 29.385 29.700 0.111 0.000 0.740 239 E HN 0.417 nan 8.360 nan 0.000 0.454 240 A N 0.980 123.842 122.820 0.071 0.000 1.902 240 A HA -0.169 4.300 4.320 0.249 0.000 0.217 240 A C 2.170 179.754 177.584 0.000 0.000 1.181 240 A CA 1.084 53.148 52.037 0.046 0.000 0.623 240 A CB -0.538 18.516 19.000 0.090 0.000 0.818 240 A HN 0.142 nan 8.150 nan 0.000 0.443 241 I N -0.202 120.360 120.570 -0.015 0.000 2.226 241 I HA -0.288 4.032 4.170 0.249 0.000 0.245 241 I C 2.960 179.039 176.117 -0.063 0.000 1.100 241 I CA 1.055 62.312 61.300 -0.071 0.000 1.374 241 I CB -0.279 37.635 38.000 -0.143 0.000 1.057 241 I HN 0.356 nan 8.210 nan 0.000 0.413 242 A N 0.675 123.483 122.820 -0.020 0.000 1.940 242 A HA -0.202 4.267 4.320 0.249 0.000 0.219 242 A C 2.356 179.919 177.584 -0.036 0.000 1.176 242 A CA 1.285 53.315 52.037 -0.012 0.000 0.631 242 A CB -0.785 18.227 19.000 0.019 0.000 0.814 242 A HN 0.415 nan 8.150 nan 0.000 0.446 243 L N 0.121 121.318 121.223 -0.042 0.000 2.012 243 L HA -0.157 4.332 4.340 0.249 0.000 0.210 243 L C 2.467 179.271 176.870 -0.110 0.000 1.073 243 L CA 2.176 56.980 54.840 -0.060 0.000 0.748 243 L CB -0.746 41.282 42.059 -0.051 0.000 0.891 243 L HN 0.298 nan 8.230 nan 0.000 0.431 244 V N -0.068 119.741 119.914 -0.176 0.000 2.379 244 V HA -0.204 4.065 4.120 0.249 0.000 0.245 244 V C 2.558 178.534 176.094 -0.197 0.000 1.044 244 V CA 1.374 63.491 62.300 -0.304 0.000 1.036 244 V CB -0.456 31.026 31.823 -0.569 0.000 0.664 244 V HN 0.434 nan 8.190 nan 0.000 0.453 245 E N 0.384 120.510 120.200 -0.123 0.000 2.077 245 E HA -0.284 4.215 4.350 0.249 0.000 0.193 245 E C 2.218 178.795 176.600 -0.038 0.000 0.989 245 E CA 1.406 57.769 56.400 -0.063 0.000 0.800 245 E CB -0.170 29.508 29.700 -0.037 0.000 0.746 245 E HN 0.575 nan 8.360 nan 0.000 0.452 246 K N 0.911 121.285 120.400 -0.043 0.000 2.057 246 K HA -0.100 4.369 4.320 0.249 0.000 0.207 246 K C 2.177 178.757 176.600 -0.033 0.000 1.049 246 K CA 1.148 57.417 56.287 -0.029 0.000 0.931 246 K CB -0.092 32.391 32.500 -0.028 0.000 0.714 246 K HN 0.047 nan 8.250 nan 0.000 0.440 247 A N 1.293 124.079 122.820 -0.057 0.000 1.933 247 A HA -0.122 4.348 4.320 0.249 0.000 0.218 247 A C 2.091 179.659 177.584 -0.027 0.000 1.175 247 A CA 1.287 53.289 52.037 -0.059 0.000 0.628 247 A CB -0.561 18.384 19.000 -0.092 0.000 0.814 247 A HN 0.330 nan 8.150 nan 0.000 0.444 248 L N -1.315 119.914 121.223 0.011 0.000 2.093 248 L HA -0.201 4.288 4.340 0.249 0.000 0.208 248 L C 2.831 179.793 176.870 0.153 0.000 1.085 248 L CA 1.566 56.494 54.840 0.146 0.000 0.755 248 L CB -0.418 41.712 42.059 0.118 0.000 0.904 248 L HN 0.416 nan 8.230 nan 0.000 0.435 249 Q N -0.082 119.758 119.800 0.065 0.000 2.046 249 Q HA -0.148 4.342 4.340 0.249 0.000 0.200 249 Q C 2.148 178.165 176.000 0.028 0.000 0.975 249 Q CA 2.331 58.165 55.803 0.052 0.000 0.836 249 Q CB -0.401 28.352 28.738 0.025 0.000 0.896 249 Q HN 0.331 nan 8.270 nan 0.000 0.428 250 T N -0.304 114.247 114.554 -0.004 0.000 2.708 250 T HA -0.124 4.375 4.350 0.249 0.000 0.266 250 T C 1.690 176.353 174.700 -0.063 0.000 1.037 250 T CA 1.840 63.923 62.100 -0.028 0.000 1.146 250 T CB -0.537 68.309 68.868 -0.036 0.000 0.865 250 T HN 0.378 nan 8.240 nan 0.000 0.435 251 T N 0.253 114.739 114.554 -0.115 0.000 2.857 251 T HA 0.006 4.506 4.350 0.249 0.000 0.266 251 T C 1.208 175.700 174.700 -0.346 0.000 1.048 251 T CA 1.018 62.948 62.100 -0.283 0.000 1.139 251 T CB -0.193 68.386 68.868 -0.482 0.000 0.874 251 T HN 0.462 nan 8.240 nan 0.000 0.455 252 Y N 0.039 120.339 120.300 0.001 0.000 2.430 252 Y HA 0.422 5.121 4.550 0.248 0.000 0.254 252 Y C 1.831 177.733 175.900 0.003 0.000 1.088 252 Y CA -0.253 57.850 58.100 0.005 0.000 1.267 252 Y CB -0.030 38.436 38.460 0.010 0.000 1.204 252 Y HN 0.338 nan 8.280 nan 0.000 0.515 253 G N 0.552 109.430 108.800 0.131 0.000 2.583 253 G HA2 -0.447 3.662 3.960 0.249 0.000 0.292 253 G HA3 -0.447 3.662 3.960 0.249 0.000 0.292 253 G C 1.269 176.219 174.900 0.083 0.000 1.203 253 G CA 0.901 46.050 45.100 0.081 0.000 0.987 253 G HN 0.236 nan 8.290 nan 0.000 0.554 254 T N 0.876 115.465 114.554 0.059 0.000 2.962 254 T HA -0.040 4.460 4.350 0.249 0.000 0.270 254 T C 1.824 176.548 174.700 0.041 0.000 1.088 254 T CA 1.777 63.903 62.100 0.042 0.000 1.127 254 T CB -0.425 68.460 68.868 0.029 0.000 0.883 254 T HN 0.433 nan 8.240 nan 0.000 0.493 255 N N 1.605 120.343 118.700 0.064 0.000 2.434 255 N HA 0.203 5.092 4.740 0.249 0.000 0.196 255 N C 0.167 175.673 175.510 -0.007 0.000 1.183 255 N CA -0.017 53.057 53.050 0.040 0.000 0.849 255 N CB 0.046 38.573 38.487 0.067 0.000 0.992 255 N HN 0.407 nan 8.380 nan 0.000 0.460 256 A N 2.378 125.219 122.820 0.035 0.000 2.488 256 A HA 0.267 4.737 4.320 0.249 0.000 0.249 256 A C -1.772 175.737 177.584 -0.126 0.000 1.083 256 A CA -0.861 51.171 52.037 -0.009 0.000 0.768 256 A CB -0.056 19.004 19.000 0.100 0.000 1.017 256 A HN 0.044 nan 8.150 nan 0.000 0.496 257 P HA 0.132 nan 4.420 nan 0.000 0.269 257 P C -0.316 176.954 177.300 -0.051 0.000 1.215 257 P CA -0.164 62.845 63.100 -0.151 0.000 0.780 257 P CB 0.460 32.052 31.700 -0.181 0.000 0.898 258 R N 1.150 121.637 120.500 -0.022 0.000 2.679 258 R HA 0.045 4.535 4.340 0.249 0.000 0.268 258 R C 1.514 177.833 176.300 0.032 0.000 1.044 258 R CA -0.547 55.556 56.100 0.004 0.000 1.105 258 R CB -0.026 30.278 30.300 0.006 0.000 0.989 258 R HN 0.407 nan 8.270 nan 0.000 0.447 259 M N 2.141 121.761 119.600 0.032 0.000 2.106 259 M HA -0.188 4.441 4.480 0.249 0.000 0.259 259 M C 1.698 178.054 176.300 0.094 0.000 1.068 259 M CA 2.081 57.414 55.300 0.056 0.000 1.100 259 M CB -0.688 31.923 32.600 0.018 0.000 1.351 259 M HN 0.715 nan 8.290 nan 0.000 0.404 260 T N -0.590 114.001 114.554 0.061 0.000 2.665 260 T HA -0.179 4.321 4.350 0.249 0.000 0.268 260 T C 1.972 176.731 174.700 0.099 0.000 1.035 260 T CA 2.209 64.351 62.100 0.070 0.000 1.151 260 T CB -0.631 68.264 68.868 0.045 0.000 0.862 260 T HN 0.626 nan 8.240 nan 0.000 0.438 261 S N 0.958 116.709 115.700 0.085 0.000 2.387 261 S HA 0.049 4.668 4.470 0.249 0.000 0.226 261 S C 2.388 177.080 174.600 0.152 0.000 1.026 261 S CA 1.146 59.402 58.200 0.093 0.000 0.972 261 S CB -0.471 62.757 63.200 0.045 0.000 0.814 261 S HN 0.486 nan 8.310 nan 0.000 0.477 262 A N 1.779 124.711 122.820 0.187 0.000 1.883 262 A HA 0.178 4.648 4.320 0.249 0.000 0.217 262 A C 2.565 180.395 177.584 0.410 0.000 1.186 262 A CA 1.987 54.224 52.037 0.333 0.000 0.624 262 A CB -1.598 17.613 19.000 0.352 0.000 0.822 262 A HN 0.893 nan 8.150 nan 0.000 0.444 263 A N -0.369 122.659 122.820 0.347 0.000 1.908 263 A HA -0.070 4.399 4.320 0.249 0.000 0.218 263 A C 2.201 179.854 177.584 0.116 0.000 1.181 263 A CA 1.596 53.732 52.037 0.165 0.000 0.627 263 A CB -0.617 18.468 19.000 0.141 0.000 0.818 263 A HN 0.483 nan 8.150 nan 0.000 0.445 264 L N -1.408 119.918 121.223 0.173 0.000 2.056 264 L HA -0.152 4.338 4.340 0.249 0.000 0.207 264 L C 2.851 179.920 176.870 0.331 0.000 1.078 264 L CA 1.364 56.341 54.840 0.228 0.000 0.749 264 L CB -0.446 41.756 42.059 0.237 0.000 0.901 264 L HN 0.338 nan 8.230 nan 0.000 0.433 265 R N -1.094 119.597 120.500 0.319 0.000 2.120 265 R HA -0.224 4.265 4.340 0.249 0.000 0.234 265 R C 2.025 178.574 176.300 0.414 0.000 1.123 265 R CA 1.754 58.097 56.100 0.406 0.000 0.975 265 R CB -0.472 30.049 30.300 0.369 0.000 0.866 265 R HN 0.376 nan 8.270 nan 0.000 0.446 266 W N 1.258 122.623 121.300 0.110 0.000 2.318 266 W HA -0.275 4.529 4.660 0.240 0.000 0.313 266 W C 1.860 178.321 176.519 -0.098 0.000 1.221 266 W CA 1.571 58.887 57.345 -0.048 0.000 1.266 266 W CB -0.063 28.999 29.460 -0.663 0.000 1.150 266 W HN -0.037 nan 8.180 nan 0.000 0.496 267 M N -0.845 118.768 119.600 0.021 0.000 2.065 267 M HA -0.249 4.381 4.480 0.249 0.000 0.259 267 M C 1.896 177.935 176.300 -0.434 0.000 1.069 267 M CA 1.846 56.984 55.300 -0.270 0.000 1.110 267 M CB -2.029 30.414 32.600 -0.261 0.000 1.328 267 M HN 0.149 nan 8.290 nan 0.000 0.405 268 Y N -1.246 118.887 120.300 -0.279 0.000 2.457 268 Y HA -0.111 4.591 4.550 0.253 0.000 0.292 268 Y C 2.367 177.826 175.900 -0.736 0.000 1.125 268 Y CA 0.981 58.800 58.100 -0.468 0.000 1.254 268 Y CB -0.168 37.989 38.460 -0.505 0.000 1.012 268 Y HN 0.367 nan 8.280 nan 0.000 0.555 269 H N -3.419 115.500 119.070 -0.252 0.000 3.205 269 H HA 0.225 4.930 4.556 0.249 0.000 0.252 269 H C 0.695 175.517 175.328 -0.843 0.000 1.015 269 H CA 0.632 56.351 56.048 -0.548 0.000 1.192 269 H CB 0.656 29.993 29.762 -0.709 0.000 1.474 269 H HN 0.385 nan 8.280 nan 0.000 0.484 270 H N 0.074 118.894 119.070 -0.417 0.000 3.233 270 H HA 0.205 4.910 4.556 0.247 0.000 0.263 270 H C 0.876 175.564 175.328 -1.066 0.000 1.168 270 H CA 0.202 55.885 56.048 -0.609 0.000 1.159 270 H CB 1.221 30.650 29.762 -0.555 0.000 1.593 270 H HN 0.151 nan 8.280 nan 0.000 0.580 271 S N -0.008 115.034 115.700 -1.097 0.000 2.719 271 S HA 0.181 4.801 4.470 0.249 0.000 0.285 271 S C 0.969 175.350 174.600 -0.365 0.000 1.137 271 S CA -0.671 56.893 58.200 -1.059 0.000 1.012 271 S CB 1.813 64.379 63.200 -1.058 0.000 1.134 271 S HN 0.183 nan 8.310 nan 0.000 0.544 272 Q N -0.203 119.538 119.800 -0.098 0.000 2.365 272 Q HA 0.297 4.786 4.340 0.249 0.000 0.203 272 Q C -0.390 175.564 176.000 -0.076 0.000 0.929 272 Q CA -0.103 55.652 55.803 -0.079 0.000 0.948 272 Q CB -0.357 28.327 28.738 -0.090 0.000 1.043 272 Q HN 0.531 nan 8.270 nan 0.000 0.505 273 L N 1.680 122.884 121.223 -0.030 0.000 2.490 273 L HA -0.007 4.482 4.340 0.249 0.000 0.274 273 L C 0.146 176.986 176.870 -0.049 0.000 1.201 273 L CA 0.611 55.446 54.840 -0.009 0.000 0.869 273 L CB 0.246 42.312 42.059 0.012 0.000 1.123 273 L HN 0.077 nan 8.230 nan 0.000 0.484 274 Q N 1.517 121.310 119.800 -0.011 0.000 2.339 274 Q HA 0.220 4.709 4.340 0.249 0.000 0.268 274 Q C 0.969 176.980 176.000 0.018 0.000 1.027 274 Q CA -0.258 55.538 55.803 -0.011 0.000 0.759 274 Q CB 1.929 30.663 28.738 -0.007 0.000 1.244 274 Q HN 0.836 nan 8.270 nan 0.000 0.464 275 G N 1.145 109.950 108.800 0.008 0.000 2.450 275 G HA2 -0.295 3.814 3.960 0.249 0.000 0.220 275 G HA3 -0.295 3.814 3.960 0.249 0.000 0.220 275 G C 1.368 176.289 174.900 0.037 0.000 1.130 275 G CA 1.578 46.694 45.100 0.028 0.000 0.760 275 G HN 0.686 nan 8.290 nan 0.000 0.557 276 T N -0.747 113.822 114.554 0.025 0.000 2.881 276 T HA -0.046 4.453 4.350 0.249 0.000 0.270 276 T C 2.144 176.866 174.700 0.037 0.000 1.068 276 T CA 0.858 62.974 62.100 0.027 0.000 1.131 276 T CB -0.193 68.685 68.868 0.016 0.000 0.871 276 T HN 0.356 nan 8.240 nan 0.000 0.479 277 R N 0.903 121.430 120.500 0.045 0.000 2.310 277 R HA 0.330 4.820 4.340 0.249 0.000 0.202 277 R C 1.850 178.205 176.300 0.092 0.000 0.933 277 R CA 0.412 56.548 56.100 0.060 0.000 1.054 277 R CB -0.028 30.306 30.300 0.057 0.000 0.985 277 R HN 0.583 nan 8.270 nan 0.000 0.489 278 G N 1.580 110.441 108.800 0.102 0.000 2.157 278 G HA2 -0.220 3.889 3.960 0.249 0.000 0.248 278 G HA3 -0.220 3.889 3.960 0.249 0.000 0.248 278 G C -0.318 174.714 174.900 0.220 0.000 0.979 278 G CA -0.047 45.141 45.100 0.147 0.000 0.650 278 G HN 0.276 nan 8.290 nan 0.000 0.529 279 D N 0.824 121.337 120.400 0.188 0.000 2.400 279 D HA 0.587 5.376 4.640 0.249 0.000 0.238 279 D C 0.676 177.041 176.300 0.107 0.000 1.157 279 D CA 1.426 55.568 54.000 0.236 0.000 0.889 279 D CB 1.274 42.188 40.800 0.190 0.000 1.199 279 D HN 1.081 nan 8.370 nan 0.000 0.436 280 A N 0.732 123.576 122.820 0.041 0.000 2.594 280 A HA 0.594 5.064 4.320 0.249 0.000 0.291 280 A C -1.237 176.240 177.584 -0.178 0.000 1.105 280 A CA -0.709 51.202 52.037 -0.211 0.000 0.694 280 A CB 1.405 20.018 19.000 -0.644 0.000 1.291 280 A HN 0.262 nan 8.150 nan 0.000 0.410 281 V N 1.560 121.336 119.914 -0.230 0.000 2.435 281 V HA 0.403 4.672 4.120 0.249 0.000 0.290 281 V C -0.339 175.685 176.094 -0.117 0.000 1.030 281 V CA -0.224 61.959 62.300 -0.194 0.000 0.881 281 V CB 1.376 32.970 31.823 -0.383 0.000 0.983 281 V HN 0.641 nan 8.190 nan 0.000 0.445 282 I N 5.701 126.238 120.570 -0.056 0.000 2.291 282 I HA 0.302 4.621 4.170 0.249 0.000 0.290 282 I C 0.000 176.115 176.117 -0.003 0.000 1.050 282 I CA -0.236 61.045 61.300 -0.032 0.000 1.245 282 I CB 0.709 38.717 38.000 0.013 0.000 1.405 282 I HN 0.376 nan 8.210 nan 0.000 0.478 283 L N 5.616 126.831 121.223 -0.013 0.000 2.461 283 L HA 0.401 4.890 4.340 0.249 0.000 0.272 283 L C 0.871 177.723 176.870 -0.031 0.000 1.197 283 L CA -0.062 54.780 54.840 0.004 0.000 0.836 283 L CB 0.449 42.521 42.059 0.021 0.000 1.105 283 L HN 0.669 nan 8.230 nan 0.000 0.477 284 G N 3.911 112.703 108.800 -0.013 0.000 2.481 284 G HA2 0.798 4.907 3.960 0.249 0.000 0.315 284 G HA3 0.798 4.907 3.960 0.249 0.000 0.315 284 G C -0.921 173.959 174.900 -0.032 0.000 1.231 284 G CA -0.494 44.581 45.100 -0.042 0.000 0.968 284 G HN 0.457 nan 8.290 nan 0.000 0.482 285 M N -0.053 119.514 119.600 -0.055 0.000 2.605 285 M HA 0.464 5.093 4.480 0.249 0.000 0.281 285 M C -0.625 175.640 176.300 -0.057 0.000 1.166 285 M CA -0.753 54.524 55.300 -0.038 0.000 0.875 285 M CB 1.122 33.706 32.600 -0.025 0.000 1.732 285 M HN 0.814 nan 8.290 nan 0.000 0.504 286 S N -0.096 115.581 115.700 -0.038 0.000 2.629 286 S HA 0.498 5.117 4.470 0.249 0.000 0.236 286 S C 0.057 174.643 174.600 -0.023 0.000 1.010 286 S CA 0.436 58.611 58.200 -0.042 0.000 0.981 286 S CB -0.383 62.795 63.200 -0.036 0.000 0.919 286 S HN 1.364 nan 8.310 nan 0.000 0.514 287 S N 0.080 115.771 115.700 -0.015 0.000 2.596 287 S HA 0.580 5.199 4.470 0.249 0.000 0.270 287 S C 0.194 174.794 174.600 -0.000 0.000 1.155 287 S CA -0.717 57.480 58.200 -0.006 0.000 0.827 287 S CB 0.964 64.165 63.200 0.001 0.000 1.130 287 S HN 0.187 nan 8.310 nan 0.000 0.467 288 L N 1.637 122.863 121.223 0.006 0.000 2.046 288 L HA 0.062 4.552 4.340 0.249 0.000 0.208 288 L C 2.516 179.397 176.870 0.019 0.000 1.077 288 L CA 2.720 57.569 54.840 0.015 0.000 0.747 288 L CB -1.008 41.061 42.059 0.016 0.000 0.896 288 L HN 1.051 nan 8.230 nan 0.000 0.432 289 E N -1.006 119.202 120.200 0.014 0.000 2.085 289 E HA -0.297 4.203 4.350 0.249 0.000 0.194 289 E C 2.105 178.715 176.600 0.016 0.000 0.994 289 E CA 1.610 58.019 56.400 0.014 0.000 0.801 289 E CB -0.280 29.426 29.700 0.010 0.000 0.743 289 E HN 0.705 nan 8.360 nan 0.000 0.453 290 Q N -0.051 119.757 119.800 0.014 0.000 2.096 290 Q HA -0.182 4.308 4.340 0.249 0.000 0.204 290 Q C 2.371 178.385 176.000 0.023 0.000 0.982 290 Q CA 1.470 57.283 55.803 0.016 0.000 0.850 290 Q CB -0.190 28.555 28.738 0.011 0.000 0.901 290 Q HN 0.322 nan 8.270 nan 0.000 0.422 291 L N 1.314 122.551 121.223 0.024 0.000 2.046 291 L HA -0.188 4.301 4.340 0.249 0.000 0.208 291 L C 1.973 178.875 176.870 0.053 0.000 1.077 291 L CA 1.816 56.678 54.840 0.038 0.000 0.747 291 L CB -0.370 41.711 42.059 0.036 0.000 0.896 291 L HN 0.150 nan 8.230 nan 0.000 0.432 292 E N -0.619 119.608 120.200 0.045 0.000 2.077 292 E HA -0.260 4.239 4.350 0.249 0.000 0.193 292 E C 2.075 178.697 176.600 0.036 0.000 0.989 292 E CA 1.472 57.899 56.400 0.044 0.000 0.800 292 E CB -0.275 29.444 29.700 0.033 0.000 0.746 292 E HN 0.695 nan 8.360 nan 0.000 0.452 293 Q N 0.628 120.445 119.800 0.030 0.000 2.077 293 Q HA -0.176 4.313 4.340 0.249 0.000 0.206 293 Q C 2.005 178.026 176.000 0.034 0.000 0.989 293 Q CA 1.367 57.186 55.803 0.026 0.000 0.853 293 Q CB -0.202 28.550 28.738 0.023 0.000 0.907 293 Q HN 0.218 nan 8.270 nan 0.000 0.418 294 N N 0.680 119.407 118.700 0.044 0.000 2.142 294 N HA -0.099 4.791 4.740 0.249 0.000 0.186 294 N C 1.866 177.410 175.510 0.055 0.000 1.023 294 N CA 0.892 53.976 53.050 0.057 0.000 0.852 294 N CB -0.376 38.149 38.487 0.063 0.000 0.998 294 N HN 0.177 nan 8.380 nan 0.000 0.424 295 L N 0.556 121.818 121.223 0.064 0.000 2.079 295 L HA -0.174 4.315 4.340 0.249 0.000 0.210 295 L C 2.315 179.202 176.870 0.028 0.000 1.081 295 L CA 1.293 56.175 54.840 0.070 0.000 0.752 295 L CB -0.505 41.618 42.059 0.106 0.000 0.896 295 L HN 0.157 nan 8.230 nan 0.000 0.433 296 A N -0.135 122.698 122.820 0.021 0.000 1.898 296 A HA -0.147 4.322 4.320 0.249 0.000 0.216 296 A C 2.538 180.116 177.584 -0.009 0.000 1.181 296 A CA 1.601 53.640 52.037 0.004 0.000 0.620 296 A CB -0.702 18.302 19.000 0.006 0.000 0.819 296 A HN 0.400 nan 8.150 nan 0.000 0.442 297 A N -0.146 122.676 122.820 0.003 0.000 1.940 297 A HA -0.142 4.327 4.320 0.249 0.000 0.219 297 A C 2.410 179.971 177.584 -0.040 0.000 1.176 297 A CA 2.560 54.604 52.037 0.012 0.000 0.631 297 A CB -1.459 17.573 19.000 0.053 0.000 0.814 297 A HN 0.853 nan 8.150 nan 0.000 0.446 298 T N -2.468 112.003 114.554 -0.139 0.000 2.962 298 T HA -0.071 4.429 4.350 0.249 0.000 0.270 298 T C 1.347 175.815 174.700 -0.387 0.000 1.088 298 T CA 1.621 63.425 62.100 -0.493 0.000 1.127 298 T CB -0.259 68.254 68.868 -0.592 0.000 0.883 298 T HN 0.627 nan 8.240 nan 0.000 0.493 299 E N 0.569 120.678 120.200 -0.152 0.000 2.447 299 E HA 0.142 4.642 4.350 0.249 0.000 0.195 299 E C 0.596 177.186 176.600 -0.016 0.000 1.028 299 E CA -0.142 56.211 56.400 -0.077 0.000 0.876 299 E CB 0.304 29.974 29.700 -0.050 0.000 0.885 299 E HN 0.708 nan 8.360 nan 0.000 0.500 300 E N 0.175 120.377 120.200 0.004 0.000 2.391 300 E HA 0.217 4.716 4.350 0.249 0.000 0.255 300 E C 0.448 177.087 176.600 0.065 0.000 1.187 300 E CA -0.222 56.193 56.400 0.024 0.000 0.941 300 E CB 0.628 30.339 29.700 0.018 0.000 1.010 300 E HN 0.101 nan 8.360 nan 0.000 0.458 301 G N 0.589 109.360 108.800 -0.047 0.000 2.531 301 G HA2 0.340 4.449 3.960 0.249 0.000 0.281 301 G HA3 0.340 4.449 3.960 0.249 0.000 0.281 301 G C -2.444 172.130 174.900 -0.543 0.000 1.382 301 G CA -1.081 43.862 45.100 -0.261 0.000 1.045 301 G HN 0.277 nan 8.290 nan 0.000 0.533 302 P HA 0.151 nan 4.420 nan 0.000 0.269 302 P C -0.224 177.155 177.300 0.132 0.000 1.217 302 P CA -0.006 62.916 63.100 -0.296 0.000 0.783 302 P CB 0.520 32.134 31.700 -0.144 0.000 0.898 303 L N 1.019 122.503 121.223 0.436 0.000 2.416 303 L HA 0.264 4.754 4.340 0.249 0.000 0.262 303 L C 1.153 178.139 176.870 0.194 0.000 1.093 303 L CA -0.856 54.165 54.840 0.302 0.000 0.801 303 L CB 0.289 42.512 42.059 0.272 0.000 1.191 303 L HN 0.293 nan 8.230 nan 0.000 0.459 304 E N 1.485 121.798 120.200 0.188 0.000 2.398 304 E HA 0.028 4.527 4.350 0.249 0.000 0.263 304 E C -1.679 174.926 176.600 0.009 0.000 1.046 304 E CA -1.342 55.085 56.400 0.045 0.000 0.908 304 E CB 0.753 30.380 29.700 -0.123 0.000 0.963 304 E HN 0.332 nan 8.360 nan 0.000 0.431 305 P HA -0.251 nan 4.420 nan 0.000 0.216 305 P C 1.076 178.377 177.300 0.002 0.000 1.154 305 P CA 2.283 65.388 63.100 0.009 0.000 0.865 305 P CB 0.174 31.883 31.700 0.014 0.000 0.789 306 A N -1.020 121.784 122.820 -0.026 0.000 1.940 306 A HA -0.176 4.293 4.320 0.249 0.000 0.219 306 A C 2.292 179.863 177.584 -0.023 0.000 1.176 306 A CA 1.940 53.958 52.037 -0.033 0.000 0.631 306 A CB -1.619 17.338 19.000 -0.072 0.000 0.814 306 A HN 0.073 nan 8.150 nan 0.000 0.446 307 V N -0.624 119.283 119.914 -0.012 0.000 2.407 307 V HA -0.166 4.103 4.120 0.249 0.000 0.245 307 V C 2.537 178.696 176.094 0.108 0.000 1.041 307 V CA 1.649 63.961 62.300 0.020 0.000 1.040 307 V CB -0.611 31.279 31.823 0.112 0.000 0.671 307 V HN 0.362 nan 8.190 nan 0.000 0.455 308 V N -0.294 119.688 119.914 0.114 0.000 2.332 308 V HA -0.232 4.038 4.120 0.249 0.000 0.248 308 V C 2.662 178.882 176.094 0.211 0.000 1.055 308 V CA 1.929 64.332 62.300 0.172 0.000 1.038 308 V CB -0.606 31.177 31.823 -0.067 0.000 0.651 308 V HN 0.502 nan 8.190 nan 0.000 0.450 309 E N 0.290 120.559 120.200 0.114 0.000 2.085 309 E HA -0.207 4.292 4.350 0.249 0.000 0.194 309 E C 2.356 179.009 176.600 0.088 0.000 0.994 309 E CA 1.628 58.088 56.400 0.100 0.000 0.801 309 E CB -0.404 29.328 29.700 0.054 0.000 0.743 309 E HN 0.556 nan 8.360 nan 0.000 0.453 310 A N 0.060 122.899 122.820 0.032 0.000 1.933 310 A HA -0.160 4.309 4.320 0.249 0.000 0.218 310 A C 2.062 179.627 177.584 -0.030 0.000 1.175 310 A CA 1.102 53.114 52.037 -0.042 0.000 0.628 310 A CB -0.806 18.107 19.000 -0.145 0.000 0.814 310 A HN 0.201 nan 8.150 nan 0.000 0.444 311 F N 0.660 120.616 119.950 0.011 0.000 2.216 311 F HA -0.140 4.537 4.527 0.249 0.000 0.300 311 F C 2.002 177.804 175.800 0.004 0.000 1.085 311 F CA 1.623 59.586 58.000 -0.061 0.000 1.326 311 F CB -0.304 38.606 39.000 -0.151 0.000 1.027 311 F HN 0.224 nan 8.300 nan 0.000 0.497 312 D N -0.419 120.146 120.400 0.275 0.000 2.117 312 D HA -0.148 4.641 4.640 0.249 0.000 0.198 312 D C 2.214 178.643 176.300 0.215 0.000 0.982 312 D CA 1.050 55.212 54.000 0.271 0.000 0.828 312 D CB -0.449 40.496 40.800 0.242 0.000 0.967 312 D HN 0.332 nan 8.370 nan 0.000 0.464 313 Q N 0.305 120.182 119.800 0.128 0.000 2.135 313 Q HA -0.097 4.392 4.340 0.249 0.000 0.204 313 Q C 2.157 178.188 176.000 0.052 0.000 0.981 313 Q CA 1.535 57.377 55.803 0.065 0.000 0.856 313 Q CB -0.109 28.646 28.738 0.028 0.000 0.902 313 Q HN 0.225 nan 8.270 nan 0.000 0.425 314 A N 0.866 123.732 122.820 0.076 0.000 1.877 314 A HA -0.200 4.269 4.320 0.249 0.000 0.216 314 A C 1.770 179.423 177.584 0.115 0.000 1.186 314 A CA 1.101 53.181 52.037 0.071 0.000 0.620 314 A CB -1.196 17.845 19.000 0.067 0.000 0.822 314 A HN 0.746 nan 8.150 nan 0.000 0.443 315 W N 1.205 122.488 121.300 -0.027 0.000 2.338 315 W HA -0.221 4.571 4.660 0.220 0.000 0.304 315 W C 1.416 177.928 176.519 -0.012 0.000 1.212 315 W CA 1.696 59.018 57.345 -0.040 0.000 1.264 315 W CB -0.327 29.119 29.460 -0.025 0.000 1.142 315 W HN 0.378 nan 8.180 nan 0.000 0.512 316 N N 0.683 119.274 118.700 -0.181 0.000 2.205 316 N HA -0.213 4.677 4.740 0.249 0.000 0.186 316 N C 1.752 177.097 175.510 -0.276 0.000 1.015 316 N CA 2.097 54.964 53.050 -0.305 0.000 0.862 316 N CB -0.875 37.551 38.487 -0.103 0.000 0.986 316 N HN 0.333 nan 8.380 nan 0.000 0.429 317 M N -0.109 119.377 119.600 -0.189 0.000 2.254 317 M HA -0.050 4.579 4.480 0.249 0.000 0.265 317 M C 1.649 177.831 176.300 -0.198 0.000 1.066 317 M CA 0.988 56.179 55.300 -0.181 0.000 1.123 317 M CB 0.167 32.707 32.600 -0.100 0.000 1.388 317 M HN 0.059 nan 8.290 nan 0.000 0.425 318 V N -4.322 115.437 119.914 -0.259 0.000 3.643 318 V HA 0.352 4.622 4.120 0.249 0.000 0.280 318 V C 2.114 177.902 176.094 -0.510 0.000 1.351 318 V CA 0.593 62.706 62.300 -0.312 0.000 1.073 318 V CB -0.959 30.716 31.823 -0.246 0.000 0.863 318 V HN 0.241 nan 8.190 nan 0.000 0.436 319 A N 2.269 124.616 122.820 -0.788 0.000 1.917 319 A HA -0.277 4.193 4.320 0.249 0.000 0.219 319 A C 2.214 179.539 177.584 -0.431 0.000 1.182 319 A CA 2.269 53.650 52.037 -1.095 0.000 0.633 319 A CB -1.174 17.044 19.000 -1.304 0.000 0.819 319 A HN 0.945 nan 8.150 nan 0.000 0.448 320 H N 0.146 119.037 119.070 -0.299 0.000 2.521 320 H HA -0.031 4.673 4.556 0.247 0.000 0.286 320 H C 0.852 176.140 175.328 -0.066 0.000 1.034 320 H CA 1.370 57.332 56.048 -0.143 0.000 1.278 320 H CB -0.236 29.453 29.762 -0.122 0.000 1.386 320 H HN 0.757 nan 8.280 nan 0.000 0.567 321 E N 0.071 119.908 120.200 -0.605 0.000 2.789 321 E HA 0.175 4.675 4.350 0.249 0.000 0.208 321 E C -0.506 176.002 176.600 -0.154 0.000 0.988 321 E CA -0.554 55.644 56.400 -0.337 0.000 1.092 321 E CB -0.657 28.795 29.700 -0.413 0.000 1.066 321 E HN 0.174 nan 8.360 nan 0.000 0.465 322 C N 3.712 122.960 119.300 -0.086 0.000 2.634 322 C HA 0.216 4.825 4.460 0.249 0.000 0.418 322 C C -1.585 173.429 174.990 0.040 0.000 1.373 322 C CA -1.355 57.705 59.018 0.070 0.000 1.756 322 C CB -0.049 27.855 27.740 0.273 0.000 2.589 322 C HN 0.447 nan 8.230 nan 0.000 0.602 323 P HA 0.116 nan 4.420 nan 0.000 0.272 323 P C -0.818 176.426 177.300 -0.094 0.000 1.223 323 P CA -0.003 63.054 63.100 -0.073 0.000 0.784 323 P CB 0.452 32.055 31.700 -0.162 0.000 0.923 324 N N 1.202 119.740 118.700 -0.271 0.000 2.470 324 N HA 0.002 4.891 4.740 0.249 0.000 0.268 324 N C 1.124 176.378 175.510 -0.427 0.000 1.136 324 N CA -0.089 52.584 53.050 -0.629 0.000 0.961 324 N CB -0.034 37.735 38.487 -1.196 0.000 1.067 324 N HN 0.531 nan 8.380 nan 0.000 0.468 325 Y N 1.232 121.381 120.300 -0.252 0.000 2.497 325 Y HA 0.081 4.711 4.550 0.133 0.000 0.292 325 Y C 0.069 176.054 175.900 0.142 0.000 1.137 325 Y CA -0.181 57.941 58.100 0.035 0.000 1.285 325 Y CB -0.412 38.153 38.460 0.176 0.000 0.991 325 Y HN 0.317 nan 8.280 nan 0.000 0.556 326 F N 0.316 120.115 119.950 -0.251 0.000 2.507 326 F HA 0.860 5.520 4.527 0.222 0.000 0.327 326 F C -0.154 175.619 175.800 -0.045 0.000 1.068 326 F CA -2.077 55.827 58.000 -0.161 0.000 0.965 326 F CB 1.262 40.002 39.000 -0.433 0.000 1.192 326 F HN -0.280 nan 8.300 nan 0.000 0.476 327 R N 0.000 120.617 120.500 0.196 0.000 2.786 327 R HA 0.000 4.489 4.340 0.249 0.000 0.208 327 R CA 0.000 56.199 56.100 0.165 0.000 0.921 327 R CB 0.000 30.385 30.300 0.142 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535