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 2q2q_1_G DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAAXX DATA SEQUENCE XXPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.642 174.700 -0.096 0.000 1.109 2 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 L N 0.731 121.900 121.223 -0.091 0.000 3.014 3 L HA 0.444 4.793 4.340 0.015 0.000 0.263 3 L C 0.399 177.196 176.870 -0.123 0.000 1.207 3 L CA -0.384 54.385 54.840 -0.118 0.000 1.017 3 L CB 0.545 42.556 42.059 -0.079 0.000 1.360 3 L HN 0.065 nan 8.230 nan 0.000 0.560 4 K N 1.145 121.482 120.400 -0.105 0.000 2.472 4 K HA 0.195 4.523 4.320 0.015 0.000 0.280 4 K C 1.178 177.709 176.600 -0.115 0.000 1.028 4 K CA 1.119 57.350 56.287 -0.093 0.000 1.045 4 K CB 0.361 32.820 32.500 -0.069 0.000 0.902 4 K HN 0.273 nan 8.250 nan 0.000 0.478 5 G N 2.630 111.366 108.800 -0.107 0.000 2.157 5 G HA2 -0.239 3.729 3.960 0.015 0.000 0.248 5 G HA3 -0.239 3.729 3.960 0.015 0.000 0.248 5 G C -0.291 174.527 174.900 -0.137 0.000 0.979 5 G CA 0.257 45.292 45.100 -0.108 0.000 0.650 5 G HN 0.514 nan 8.290 nan 0.000 0.529 6 K N 0.461 120.768 120.400 -0.156 0.000 2.203 6 K HA 0.753 5.082 4.320 0.015 0.000 0.251 6 K C -0.138 176.361 176.600 -0.167 0.000 0.944 6 K CA -0.212 55.985 56.287 -0.151 0.000 0.829 6 K CB 1.507 33.910 32.500 -0.162 0.000 1.125 6 K HN 0.048 nan 8.250 nan 0.000 0.430 7 T N 1.267 115.732 114.554 -0.149 0.000 2.779 7 T HA 0.712 5.071 4.350 0.015 0.000 0.280 7 T C -1.028 173.597 174.700 -0.126 0.000 0.987 7 T CA -0.721 61.232 62.100 -0.246 0.000 0.966 7 T CB 1.435 70.153 68.868 -0.250 0.000 0.933 7 T HN 0.553 nan 8.240 nan 0.000 0.442 8 A N 3.389 126.121 122.820 -0.147 0.000 2.342 8 A HA 0.838 5.167 4.320 0.015 0.000 0.323 8 A C -0.904 176.630 177.584 -0.084 0.000 1.125 8 A CA -0.739 51.255 52.037 -0.071 0.000 0.785 8 A CB 0.880 19.849 19.000 -0.052 0.000 1.221 8 A HN 0.859 nan 8.150 nan 0.000 0.463 9 L N 3.370 124.551 121.223 -0.070 0.000 2.343 9 L HA 0.680 5.029 4.340 0.015 0.000 0.278 9 L C -1.460 175.363 176.870 -0.078 0.000 0.996 9 L CA -0.605 54.168 54.840 -0.112 0.000 0.831 9 L CB 1.665 43.590 42.059 -0.225 0.000 1.232 9 L HN 0.443 nan 8.230 nan 0.000 0.413 10 V N 2.994 122.871 119.914 -0.062 0.000 2.378 10 V HA 0.371 4.500 4.120 0.015 0.000 0.288 10 V C 0.435 176.506 176.094 -0.040 0.000 1.016 10 V CA -0.590 61.689 62.300 -0.035 0.000 0.840 10 V CB 1.508 33.323 31.823 -0.013 0.000 0.994 10 V HN 0.836 nan 8.190 nan 0.000 0.431 11 T N 0.869 115.402 114.554 -0.036 0.000 2.918 11 T HA 0.479 4.837 4.350 0.015 0.000 0.302 11 T C 1.097 175.773 174.700 -0.040 0.000 1.045 11 T CA 0.401 62.476 62.100 -0.042 0.000 1.114 11 T CB 1.205 70.060 68.868 -0.021 0.000 0.965 11 T HN 2.003 nan 8.240 nan 0.000 0.540 12 G N 1.891 110.650 108.800 -0.068 0.000 2.366 12 G HA2 -0.231 3.738 3.960 0.015 0.000 0.299 12 G HA3 -0.231 3.738 3.960 0.015 0.000 0.299 12 G C 0.382 175.269 174.900 -0.023 0.000 1.020 12 G CA 0.187 45.243 45.100 -0.074 0.000 1.026 12 G HN 1.550 nan 8.290 nan 0.000 0.512 13 S N -1.578 114.126 115.700 0.006 0.000 2.561 13 S HA 0.373 4.852 4.470 0.015 0.000 0.245 13 S C 1.211 175.836 174.600 0.042 0.000 1.001 13 S CA 0.611 58.827 58.200 0.026 0.000 1.002 13 S CB 1.141 64.359 63.200 0.030 0.000 0.805 13 S HN 0.329 nan 8.310 nan 0.000 0.458 14 T N 1.643 116.218 114.554 0.035 0.000 3.044 14 T HA 0.320 4.679 4.350 0.015 0.000 0.250 14 T C 0.385 175.096 174.700 0.018 0.000 1.081 14 T CA 0.540 62.659 62.100 0.033 0.000 1.040 14 T CB 0.073 68.969 68.868 0.046 0.000 0.962 14 T HN 0.513 nan 8.240 nan 0.000 0.506 15 S N -1.452 114.258 115.700 0.016 0.000 2.567 15 S HA 0.552 5.031 4.470 0.015 0.000 0.270 15 S C 0.236 174.845 174.600 0.015 0.000 1.152 15 S CA 0.255 58.464 58.200 0.015 0.000 0.835 15 S CB 0.967 64.178 63.200 0.019 0.000 1.115 15 S HN 0.682 nan 8.310 nan 0.000 0.459 16 G N 3.006 111.814 108.800 0.012 0.000 2.566 16 G HA2 -0.264 3.705 3.960 0.015 0.000 0.280 16 G HA3 -0.264 3.705 3.960 0.015 0.000 0.280 16 G C 0.802 175.715 174.900 0.021 0.000 1.225 16 G CA 0.410 45.519 45.100 0.015 0.000 0.966 16 G HN 1.187 nan 8.290 nan 0.000 0.560 17 I N 1.655 122.244 120.570 0.032 0.000 2.208 17 I HA -0.096 4.083 4.170 0.015 0.000 0.245 17 I C 3.086 179.221 176.117 0.031 0.000 1.097 17 I CA 2.153 63.476 61.300 0.038 0.000 1.363 17 I CB -0.667 37.365 38.000 0.054 0.000 1.051 17 I HN 0.673 nan 8.210 nan 0.000 0.413 18 G N 0.759 109.574 108.800 0.025 0.000 2.418 18 G HA2 -0.259 3.709 3.960 0.015 0.000 0.217 18 G HA3 -0.259 3.709 3.960 0.015 0.000 0.217 18 G C 1.640 176.552 174.900 0.021 0.000 1.158 18 G CA 0.693 45.804 45.100 0.018 0.000 0.771 18 G HN 0.269 nan 8.290 nan 0.000 0.545 19 L N 1.562 122.799 121.223 0.023 0.000 2.046 19 L HA 0.155 4.503 4.340 0.015 0.000 0.208 19 L C 2.812 179.699 176.870 0.029 0.000 1.077 19 L CA 2.347 57.204 54.840 0.028 0.000 0.747 19 L CB -1.014 41.061 42.059 0.026 0.000 0.896 19 L HN 0.162 nan 8.230 nan 0.000 0.432 20 G N -0.326 108.490 108.800 0.026 0.000 2.440 20 G HA2 -0.257 3.712 3.960 0.015 0.000 0.218 20 G HA3 -0.257 3.712 3.960 0.015 0.000 0.218 20 G C 1.638 176.553 174.900 0.026 0.000 1.154 20 G CA 1.237 46.354 45.100 0.027 0.000 0.767 20 G HN 0.481 nan 8.290 nan 0.000 0.552 21 I N 1.270 121.855 120.570 0.026 0.000 2.202 21 I HA -0.133 4.046 4.170 0.015 0.000 0.242 21 I C 3.319 179.439 176.117 0.006 0.000 1.091 21 I CA 0.869 62.182 61.300 0.023 0.000 1.368 21 I CB -0.275 37.740 38.000 0.025 0.000 1.058 21 I HN 0.237 nan 8.210 nan 0.000 0.410 22 A N 0.264 123.088 122.820 0.007 0.000 1.903 22 A HA -0.322 4.007 4.320 0.015 0.000 0.219 22 A C 2.262 179.837 177.584 -0.015 0.000 1.191 22 A CA 1.968 54.006 52.037 0.001 0.000 0.638 22 A CB -0.794 18.218 19.000 0.020 0.000 0.823 22 A HN 0.491 nan 8.150 nan 0.000 0.451 23 Q N -0.767 119.032 119.800 -0.002 0.000 2.061 23 Q HA -0.151 4.198 4.340 0.015 0.000 0.204 23 Q C 2.219 178.103 176.000 -0.192 0.000 0.984 23 Q CA 1.883 57.669 55.803 -0.028 0.000 0.846 23 Q CB -0.382 28.387 28.738 0.052 0.000 0.902 23 Q HN 0.531 nan 8.270 nan 0.000 0.421 24 V N 0.642 120.497 119.914 -0.099 0.000 2.343 24 V HA -0.243 3.885 4.120 0.015 0.000 0.247 24 V C 2.122 178.148 176.094 -0.113 0.000 1.051 24 V CA 1.254 63.496 62.300 -0.097 0.000 1.036 24 V CB -0.412 31.403 31.823 -0.013 0.000 0.654 24 V HN 0.278 nan 8.190 nan 0.000 0.451 25 L N 0.335 121.509 121.223 -0.081 0.000 2.056 25 L HA -0.028 4.321 4.340 0.015 0.000 0.207 25 L C 2.644 179.450 176.870 -0.107 0.000 1.078 25 L CA 2.081 56.879 54.840 -0.070 0.000 0.749 25 L CB -1.597 40.438 42.059 -0.040 0.000 0.901 25 L HN 0.286 nan 8.230 nan 0.000 0.433 26 A N -0.363 122.376 122.820 -0.134 0.000 1.884 26 A HA -0.313 4.016 4.320 0.015 0.000 0.219 26 A C 2.552 180.007 177.584 -0.215 0.000 1.197 26 A CA 2.268 54.221 52.037 -0.141 0.000 0.637 26 A CB -0.684 18.263 19.000 -0.089 0.000 0.827 26 A HN 0.411 nan 8.150 nan 0.000 0.450 27 R N -0.369 119.842 120.500 -0.481 0.000 2.120 27 R HA -0.072 4.277 4.340 0.015 0.000 0.234 27 R C 2.071 178.299 176.300 -0.121 0.000 1.123 27 R CA 1.388 57.265 56.100 -0.372 0.000 0.975 27 R CB -0.389 29.641 30.300 -0.449 0.000 0.866 27 R HN 0.443 nan 8.270 nan 0.000 0.446 28 A N -0.509 122.246 122.820 -0.108 0.000 2.168 28 A HA 0.131 4.460 4.320 0.015 0.000 0.215 28 A C 1.455 179.005 177.584 -0.057 0.000 1.152 28 A CA 1.119 53.120 52.037 -0.060 0.000 0.716 28 A CB -0.141 18.831 19.000 -0.047 0.000 0.794 28 A HN 0.631 nan 8.150 nan 0.000 0.465 29 G N -2.655 106.108 108.800 -0.062 0.000 2.192 29 G HA2 0.182 4.151 3.960 0.015 0.000 0.193 29 G HA3 0.182 4.151 3.960 0.015 0.000 0.193 29 G C 0.351 175.206 174.900 -0.075 0.000 0.999 29 G CA 0.038 45.106 45.100 -0.053 0.000 0.659 29 G HN 1.485 nan 8.290 nan 0.000 0.503 30 A N 0.630 123.397 122.820 -0.089 0.000 2.488 30 A HA 0.549 4.878 4.320 0.015 0.000 0.249 30 A C 0.625 178.122 177.584 -0.146 0.000 1.083 30 A CA -0.064 51.901 52.037 -0.120 0.000 0.768 30 A CB 0.170 19.111 19.000 -0.099 0.000 1.017 30 A HN 0.373 nan 8.150 nan 0.000 0.496 31 N N 1.148 119.700 118.700 -0.246 0.000 2.479 31 N HA 0.240 4.989 4.740 0.015 0.000 0.257 31 N C -0.455 174.820 175.510 -0.391 0.000 1.232 31 N CA 0.312 53.127 53.050 -0.392 0.000 0.920 31 N CB 0.689 38.686 38.487 -0.815 0.000 1.105 31 N HN 0.430 nan 8.380 nan 0.000 0.444 32 I N 1.553 121.978 120.570 -0.242 0.000 2.498 32 I HA 0.221 4.400 4.170 0.015 0.000 0.290 32 I C -0.365 175.778 176.117 0.042 0.000 1.032 32 I CA -0.739 60.508 61.300 -0.088 0.000 1.073 32 I CB 1.739 39.733 38.000 -0.009 0.000 1.251 32 I HN 0.039 nan 8.210 nan 0.000 0.426 33 V N 6.951 126.885 119.914 0.033 0.000 2.294 33 V HA 0.363 4.492 4.120 0.015 0.000 0.272 33 V C 0.458 176.563 176.094 0.019 0.000 1.027 33 V CA -0.448 61.900 62.300 0.081 0.000 0.823 33 V CB 1.084 32.927 31.823 0.033 0.000 1.030 33 V HN 0.463 nan 8.190 nan 0.000 0.457 34 L N 4.115 125.379 121.223 0.068 0.000 2.468 34 L HA 0.577 4.926 4.340 0.015 0.000 0.254 34 L C 0.232 177.112 176.870 0.016 0.000 1.171 34 L CA -0.015 54.878 54.840 0.088 0.000 0.809 34 L CB 0.622 42.796 42.059 0.192 0.000 1.155 34 L HN 0.752 nan 8.230 nan 0.000 0.473 35 N N -0.625 118.103 118.700 0.047 0.000 2.935 35 N HA 0.698 5.447 4.740 0.015 0.000 0.248 35 N C -1.047 174.501 175.510 0.063 0.000 1.276 35 N CA 0.256 53.261 53.050 -0.074 0.000 0.906 35 N CB 2.050 40.484 38.487 -0.089 0.000 1.564 35 N HN 0.961 nan 8.380 nan 0.000 0.500 36 G N 0.167 109.014 108.800 0.077 0.000 2.317 36 G HA2 0.218 4.187 3.960 0.015 0.000 0.445 36 G HA3 0.218 4.187 3.960 0.015 0.000 0.445 36 G C -1.423 173.577 174.900 0.167 0.000 1.486 36 G CA -0.907 44.164 45.100 -0.049 0.000 0.991 36 G HN 0.349 nan 8.290 nan 0.000 0.660 37 F N 0.908 120.939 119.950 0.135 0.000 2.284 37 F HA 0.771 5.307 4.527 0.016 0.000 0.297 37 F C 1.545 177.375 175.800 0.050 0.000 1.215 37 F CA 0.248 58.306 58.000 0.097 0.000 1.120 37 F CB -0.183 38.857 39.000 0.067 0.000 1.426 37 F HN 1.986 nan 8.300 nan 0.000 0.514 38 G N 0.092 109.051 108.800 0.265 0.000 2.888 38 G HA2 -0.210 3.758 3.960 0.015 0.000 0.441 38 G HA3 -0.210 3.758 3.960 0.015 0.000 0.441 38 G C -0.696 174.220 174.900 0.026 0.000 1.461 38 G CA -0.510 44.655 45.100 0.108 0.000 0.897 38 G HN 0.870 nan 8.290 nan 0.000 0.547 39 D N 0.733 121.127 120.400 -0.011 0.000 2.581 39 D HA 0.175 4.824 4.640 0.015 0.000 0.238 39 D C -0.191 176.031 176.300 -0.130 0.000 1.145 39 D CA -0.428 53.537 54.000 -0.059 0.000 0.866 39 D CB 0.999 41.778 40.800 -0.035 0.000 1.151 39 D HN 0.175 nan 8.370 nan 0.000 0.500 40 P HA 0.135 nan 4.420 nan 0.000 0.255 40 P C 0.820 178.027 177.300 -0.155 0.000 1.248 40 P CA 0.069 62.957 63.100 -0.353 0.000 0.807 40 P CB 0.322 31.533 31.700 -0.815 0.000 1.150 41 A N 2.472 125.234 122.820 -0.098 0.000 1.865 41 A HA -0.113 4.216 4.320 0.015 0.000 0.217 41 A C -0.008 177.558 177.584 -0.031 0.000 1.191 41 A CA 1.861 53.868 52.037 -0.049 0.000 0.623 41 A CB -2.217 16.762 19.000 -0.035 0.000 0.826 41 A HN 0.201 nan 8.150 nan 0.000 0.444 42 P HA -0.234 nan 4.420 nan 0.000 0.216 42 P C 1.653 178.950 177.300 -0.004 0.000 1.154 42 P CA 2.295 65.386 63.100 -0.014 0.000 0.865 42 P CB -0.263 31.430 31.700 -0.012 0.000 0.789 43 A N -0.170 122.646 122.820 -0.008 0.000 1.855 43 A HA -0.140 4.189 4.320 0.015 0.000 0.215 43 A C 2.469 180.072 177.584 0.031 0.000 1.191 43 A CA 1.526 53.572 52.037 0.015 0.000 0.613 43 A CB -1.599 17.409 19.000 0.014 0.000 0.829 43 A HN 0.104 nan 8.150 nan 0.000 0.442 44 L N -0.488 120.749 121.223 0.022 0.000 2.013 44 L HA -0.285 4.064 4.340 0.015 0.000 0.212 44 L C 3.101 179.990 176.870 0.032 0.000 1.073 44 L CA 1.371 56.234 54.840 0.039 0.000 0.753 44 L CB -0.636 41.443 42.059 0.033 0.000 0.890 44 L HN 0.453 nan 8.230 nan 0.000 0.432 45 A N -0.556 122.272 122.820 0.013 0.000 1.908 45 A HA -0.211 4.118 4.320 0.015 0.000 0.218 45 A C 2.246 179.830 177.584 -0.000 0.000 1.181 45 A CA 1.666 53.705 52.037 0.002 0.000 0.627 45 A CB -0.380 18.616 19.000 -0.007 0.000 0.818 45 A HN 0.385 nan 8.150 nan 0.000 0.445 46 E N -0.262 119.949 120.200 0.018 0.000 2.051 46 E HA -0.182 4.177 4.350 0.015 0.000 0.192 46 E C 1.999 178.647 176.600 0.081 0.000 0.991 46 E CA 1.622 58.042 56.400 0.032 0.000 0.799 46 E CB -0.503 29.233 29.700 0.061 0.000 0.748 46 E HN 0.853 nan 8.360 nan 0.000 0.449 47 I N -0.953 119.686 120.570 0.115 0.000 2.617 47 I HA 0.045 4.224 4.170 0.015 0.000 0.256 47 I C 2.097 178.291 176.117 0.128 0.000 1.167 47 I CA 1.382 62.795 61.300 0.187 0.000 1.469 47 I CB -0.179 37.899 38.000 0.129 0.000 1.098 47 I HN -0.090 nan 8.210 nan 0.000 0.436 48 A N 1.234 124.087 122.820 0.055 0.000 1.969 48 A HA -0.118 4.211 4.320 0.015 0.000 0.218 48 A C 2.411 179.984 177.584 -0.017 0.000 1.169 48 A CA 1.365 53.420 52.037 0.030 0.000 0.635 48 A CB -0.703 18.309 19.000 0.020 0.000 0.810 48 A HN 0.499 nan 8.150 nan 0.000 0.445 49 R N -0.783 119.661 120.500 -0.093 0.000 2.139 49 R HA -0.153 4.196 4.340 0.015 0.000 0.243 49 R C 1.396 177.537 176.300 -0.265 0.000 1.145 49 R CA 1.559 57.530 56.100 -0.216 0.000 0.976 49 R CB -0.420 29.673 30.300 -0.345 0.000 0.866 49 R HN 0.651 nan 8.270 nan 0.000 0.449 50 H N -0.840 118.236 119.070 0.010 0.000 2.547 50 H HA 0.123 4.689 4.556 0.015 0.000 0.266 50 H C 1.043 176.374 175.328 0.005 0.000 0.988 50 H CA 0.859 56.911 56.048 0.007 0.000 1.147 50 H CB 0.372 30.137 29.762 0.005 0.000 1.365 50 H HN 0.444 nan 8.280 nan 0.000 0.589 51 G N 1.269 110.112 108.800 0.070 0.000 2.246 51 G HA2 -0.250 3.718 3.960 0.015 0.000 0.273 51 G HA3 -0.250 3.718 3.960 0.015 0.000 0.273 51 G C -0.036 174.897 174.900 0.056 0.000 1.055 51 G CA 0.530 45.659 45.100 0.048 0.000 0.851 51 G HN 0.298 nan 8.290 nan 0.000 0.500 52 V N -0.579 119.377 119.914 0.070 0.000 2.919 52 V HA 0.572 4.701 4.120 0.015 0.000 0.316 52 V C 0.583 176.720 176.094 0.071 0.000 1.077 52 V CA -1.082 61.251 62.300 0.054 0.000 0.977 52 V CB 1.955 33.804 31.823 0.042 0.000 1.039 52 V HN 0.306 nan 8.190 nan 0.000 0.441 53 K N 2.303 122.752 120.400 0.082 0.000 2.297 53 K HA 0.693 5.022 4.320 0.015 0.000 0.286 53 K C -0.503 176.248 176.600 0.251 0.000 1.053 53 K CA 0.040 56.438 56.287 0.185 0.000 0.940 53 K CB 1.246 33.932 32.500 0.309 0.000 1.019 53 K HN 0.790 nan 8.250 nan 0.000 0.475 54 A N 2.474 125.445 122.820 0.252 0.000 2.515 54 A HA 0.626 4.955 4.320 0.015 0.000 0.298 54 A C -1.623 176.088 177.584 0.213 0.000 1.059 54 A CA -0.706 51.482 52.037 0.251 0.000 0.698 54 A CB 1.957 21.046 19.000 0.148 0.000 1.289 54 A HN 0.458 nan 8.150 nan 0.000 0.404 55 V N 2.905 122.955 119.914 0.226 0.000 2.760 55 V HA 0.505 4.634 4.120 0.015 0.000 0.309 55 V C -0.967 175.222 176.094 0.159 0.000 1.077 55 V CA -0.568 61.815 62.300 0.137 0.000 0.910 55 V CB 1.784 33.629 31.823 0.036 0.000 1.008 55 V HN 1.069 nan 8.190 nan 0.000 0.424 56 H N 5.250 124.356 119.070 0.059 0.000 2.473 56 H HA 0.484 5.048 4.556 0.015 0.000 0.327 56 H C -1.517 173.850 175.328 0.066 0.000 1.105 56 H CA -0.236 55.846 56.048 0.058 0.000 1.280 56 H CB 1.390 31.174 29.762 0.037 0.000 1.450 56 H HN 0.931 nan 8.280 nan 0.000 0.492 57 H N 5.697 124.372 119.070 -0.658 0.000 2.489 57 H HA 0.273 4.838 4.556 0.015 0.000 0.343 57 H C -2.124 172.834 175.328 -0.617 0.000 1.086 57 H CA -2.104 53.660 56.048 -0.473 0.000 1.198 57 H CB 1.994 31.613 29.762 -0.238 0.000 1.490 57 H HN 0.447 nan 8.280 nan 0.000 0.504 58 P HA 0.160 nan 4.420 nan 0.000 0.266 58 P C -0.396 177.019 177.300 0.191 0.000 1.381 58 P CA -0.115 62.971 63.100 -0.023 0.000 0.940 58 P CB -0.058 31.715 31.700 0.121 0.000 1.435 59 A N 1.393 124.425 122.820 0.353 0.000 2.616 59 A HA -0.076 4.253 4.320 0.015 0.000 0.242 59 A C 0.353 178.092 177.584 0.259 0.000 0.987 59 A CA 0.699 52.928 52.037 0.320 0.000 0.800 59 A CB -0.555 18.581 19.000 0.228 0.000 0.883 59 A HN 0.188 nan 8.150 nan 0.000 0.496 60 D N 2.576 123.147 120.400 0.285 0.000 2.373 60 D HA 0.364 5.012 4.640 0.015 0.000 0.227 60 D C 0.636 177.052 176.300 0.192 0.000 1.091 60 D CA -0.413 53.804 54.000 0.362 0.000 0.840 60 D CB 0.545 41.579 40.800 0.389 0.000 1.060 60 D HN 0.394 nan 8.370 nan 0.000 0.502 61 L N 2.887 124.189 121.223 0.131 0.000 2.599 61 L HA -0.008 4.341 4.340 0.015 0.000 0.230 61 L C 2.071 178.998 176.870 0.094 0.000 1.141 61 L CA 0.274 55.168 54.840 0.090 0.000 0.877 61 L CB -0.311 41.786 42.059 0.063 0.000 1.009 61 L HN 0.374 nan 8.230 nan 0.000 0.447 62 S N -1.976 113.792 115.700 0.113 0.000 2.561 62 S HA -0.078 4.401 4.470 0.015 0.000 0.225 62 S C 0.635 175.278 174.600 0.072 0.000 0.977 62 S CA 0.060 58.321 58.200 0.100 0.000 0.926 62 S CB -0.169 63.102 63.200 0.118 0.000 0.769 62 S HN 0.329 nan 8.310 nan 0.000 0.533 63 D N 1.029 121.465 120.400 0.060 0.000 2.453 63 D HA 0.339 4.988 4.640 0.015 0.000 0.238 63 D C 1.141 177.422 176.300 -0.033 0.000 1.088 63 D CA -0.586 53.428 54.000 0.024 0.000 0.854 63 D CB 1.581 42.410 40.800 0.049 0.000 1.076 63 D HN -0.049 nan 8.370 nan 0.000 0.533 64 V N 3.747 123.589 119.914 -0.119 0.000 2.313 64 V HA -0.314 3.815 4.120 0.015 0.000 0.253 64 V C 2.415 178.417 176.094 -0.154 0.000 1.070 64 V CA 2.482 64.624 62.300 -0.264 0.000 1.057 64 V CB -0.804 30.783 31.823 -0.393 0.000 0.653 64 V HN 0.678 nan 8.190 nan 0.000 0.450 65 A N -1.102 121.673 122.820 -0.074 0.000 1.968 65 A HA -0.195 4.134 4.320 0.015 0.000 0.217 65 A C 2.191 179.772 177.584 -0.004 0.000 1.169 65 A CA 1.446 53.460 52.037 -0.037 0.000 0.638 65 A CB -0.337 18.655 19.000 -0.014 0.000 0.812 65 A HN 0.651 nan 8.150 nan 0.000 0.446 66 Q N -0.290 119.522 119.800 0.018 0.000 2.123 66 Q HA -0.044 4.305 4.340 0.015 0.000 0.199 66 Q C 1.968 177.986 176.000 0.030 0.000 0.966 66 Q CA 1.309 57.150 55.803 0.064 0.000 0.845 66 Q CB -0.333 28.471 28.738 0.110 0.000 0.907 66 Q HN 0.749 nan 8.270 nan 0.000 0.439 67 I N 1.122 121.706 120.570 0.023 0.000 2.163 67 I HA -0.286 3.893 4.170 0.015 0.000 0.243 67 I C 1.988 178.175 176.117 0.117 0.000 1.085 67 I CA 1.427 62.775 61.300 0.079 0.000 1.347 67 I CB -0.499 37.534 38.000 0.056 0.000 1.044 67 I HN 0.224 nan 8.210 nan 0.000 0.408 68 E N 1.107 121.313 120.200 0.010 0.000 2.153 68 E HA -0.200 4.159 4.350 0.015 0.000 0.194 68 E C 2.338 178.953 176.600 0.025 0.000 0.988 68 E CA 1.239 57.641 56.400 0.005 0.000 0.811 68 E CB -0.166 29.506 29.700 -0.048 0.000 0.746 68 E HN 0.559 nan 8.360 nan 0.000 0.466 69 A N 1.277 124.086 122.820 -0.018 0.000 1.897 69 A HA -0.135 4.194 4.320 0.015 0.000 0.215 69 A C 2.173 179.591 177.584 -0.277 0.000 1.181 69 A CA 0.909 52.913 52.037 -0.054 0.000 0.620 69 A CB -0.469 18.560 19.000 0.047 0.000 0.821 69 A HN 0.246 nan 8.150 nan 0.000 0.443 70 L N -1.194 119.705 121.223 -0.539 0.000 1.989 70 L HA -0.100 4.249 4.340 0.015 0.000 0.211 70 L C 2.146 178.783 176.870 -0.387 0.000 1.071 70 L CA 2.173 56.523 54.840 -0.817 0.000 0.749 70 L CB -0.879 40.840 42.059 -0.567 0.000 0.890 70 L HN 0.308 nan 8.230 nan 0.000 0.431 71 F N 0.247 120.073 119.950 -0.206 0.000 2.171 71 F HA -0.084 4.451 4.527 0.014 0.000 0.300 71 F C 2.565 178.317 175.800 -0.080 0.000 1.090 71 F CA 1.268 59.202 58.000 -0.111 0.000 1.293 71 F CB -1.256 37.692 39.000 -0.086 0.000 1.013 71 F HN 0.231 nan 8.300 nan 0.000 0.486 72 A N 0.197 123.060 122.820 0.073 0.000 1.883 72 A HA -0.218 4.111 4.320 0.015 0.000 0.217 72 A C 2.157 179.743 177.584 0.003 0.000 1.186 72 A CA 1.817 53.872 52.037 0.031 0.000 0.624 72 A CB -1.192 17.819 19.000 0.019 0.000 0.822 72 A HN 0.380 nan 8.150 nan 0.000 0.444 73 L N -0.331 120.874 121.223 -0.031 0.000 2.042 73 L HA -0.124 4.225 4.340 0.015 0.000 0.210 73 L C 2.674 179.518 176.870 -0.042 0.000 1.076 73 L CA 2.263 57.089 54.840 -0.024 0.000 0.749 73 L CB -0.618 41.459 42.059 0.029 0.000 0.893 73 L HN 0.361 nan 8.230 nan 0.000 0.432 74 A N -0.385 122.410 122.820 -0.043 0.000 1.877 74 A HA -0.277 4.052 4.320 0.015 0.000 0.216 74 A C 2.232 179.863 177.584 0.079 0.000 1.186 74 A CA 1.836 53.890 52.037 0.030 0.000 0.620 74 A CB -0.856 18.113 19.000 -0.051 0.000 0.822 74 A HN 0.625 nan 8.150 nan 0.000 0.443 75 E N 0.163 120.402 120.200 0.064 0.000 2.077 75 E HA -0.192 4.167 4.350 0.015 0.000 0.193 75 E C 2.102 178.720 176.600 0.029 0.000 0.989 75 E CA 1.721 58.161 56.400 0.065 0.000 0.800 75 E CB -0.320 29.420 29.700 0.067 0.000 0.746 75 E HN 0.583 nan 8.360 nan 0.000 0.452 76 R N -0.286 120.212 120.500 -0.004 0.000 2.073 76 R HA -0.116 4.233 4.340 0.015 0.000 0.234 76 R C 2.302 178.556 176.300 -0.078 0.000 1.134 76 R CA 1.650 57.731 56.100 -0.031 0.000 0.952 76 R CB -0.262 30.015 30.300 -0.039 0.000 0.850 76 R HN 0.193 nan 8.270 nan 0.000 0.433 77 E N -0.862 119.244 120.200 -0.156 0.000 2.230 77 E HA -0.051 4.308 4.350 0.015 0.000 0.192 77 E C 0.400 176.711 176.600 -0.483 0.000 0.987 77 E CA 0.990 57.157 56.400 -0.388 0.000 0.841 77 E CB 0.331 29.682 29.700 -0.582 0.000 0.783 77 E HN 0.165 nan 8.360 nan 0.000 0.481 78 F N -2.227 117.722 119.950 -0.001 0.000 2.915 78 F HA 0.363 4.899 4.527 0.015 0.000 0.347 78 F C 1.344 177.146 175.800 0.003 0.000 1.104 78 F CA 0.286 58.285 58.000 -0.002 0.000 1.126 78 F CB 1.211 40.207 39.000 -0.008 0.000 1.145 78 F HN 0.086 nan 8.300 nan 0.000 0.541 79 G N 0.530 109.423 108.800 0.155 0.000 2.184 79 G HA2 0.137 4.106 3.960 0.015 0.000 0.264 79 G HA3 0.137 4.106 3.960 0.015 0.000 0.264 79 G C 0.669 175.632 174.900 0.105 0.000 0.975 79 G CA 0.239 45.401 45.100 0.104 0.000 0.642 79 G HN 1.271 nan 8.290 nan 0.000 0.536 80 G N -2.794 106.086 108.800 0.134 0.000 2.347 80 G HA2 0.426 4.394 3.960 0.015 0.000 0.477 80 G HA3 0.426 4.394 3.960 0.015 0.000 0.477 80 G C -0.849 174.119 174.900 0.113 0.000 1.349 80 G CA 0.001 45.173 45.100 0.120 0.000 1.000 80 G HN 1.365 nan 8.290 nan 0.000 0.605 81 V N 1.603 121.588 119.914 0.119 0.000 2.370 81 V HA 0.362 4.491 4.120 0.015 0.000 0.279 81 V C 0.438 176.597 176.094 0.109 0.000 1.029 81 V CA -0.152 62.203 62.300 0.093 0.000 0.870 81 V CB 1.501 33.392 31.823 0.114 0.000 0.984 81 V HN 0.774 nan 8.190 nan 0.000 0.451 82 D N 3.972 124.438 120.400 0.111 0.000 2.240 82 D HA 0.157 4.806 4.640 0.015 0.000 0.206 82 D C 0.406 176.831 176.300 0.209 0.000 0.963 82 D CA 1.180 55.309 54.000 0.215 0.000 0.863 82 D CB 0.992 41.946 40.800 0.257 0.000 0.973 82 D HN 0.390 nan 8.370 nan 0.000 0.501 83 I N 1.636 122.284 120.570 0.131 0.000 2.439 83 I HA 0.146 4.325 4.170 0.015 0.000 0.285 83 I C -1.214 174.923 176.117 0.034 0.000 1.021 83 I CA -0.835 60.514 61.300 0.082 0.000 1.091 83 I CB 2.545 40.604 38.000 0.099 0.000 1.242 83 I HN -0.193 nan 8.210 nan 0.000 0.439 84 L N 8.860 130.096 121.223 0.022 0.000 2.287 84 L HA 0.566 4.915 4.340 0.015 0.000 0.287 84 L C -0.819 176.057 176.870 0.010 0.000 1.022 84 L CA -0.360 54.502 54.840 0.036 0.000 0.814 84 L CB 1.527 43.639 42.059 0.088 0.000 1.217 84 L HN 0.280 nan 8.230 nan 0.000 0.420 85 V N 5.516 125.432 119.914 0.004 0.000 2.328 85 V HA 0.416 4.545 4.120 0.015 0.000 0.278 85 V C -0.099 175.998 176.094 0.005 0.000 1.021 85 V CA -0.710 61.589 62.300 -0.002 0.000 0.838 85 V CB 1.022 32.843 31.823 -0.004 0.000 0.999 85 V HN 0.698 nan 8.190 nan 0.000 0.447 86 N N 4.141 122.845 118.700 0.006 0.000 2.555 86 N HA 0.129 4.878 4.740 0.015 0.000 0.244 86 N C 0.686 176.194 175.510 -0.003 0.000 1.114 86 N CA 0.103 53.160 53.050 0.012 0.000 0.963 86 N CB 0.931 39.424 38.487 0.011 0.000 1.276 86 N HN 0.801 nan 8.380 nan 0.000 0.510 87 N N 1.224 119.922 118.700 -0.003 0.000 2.460 87 N HA 0.074 4.823 4.740 0.015 0.000 0.193 87 N C 0.174 175.680 175.510 -0.006 0.000 1.080 87 N CA -0.206 52.841 53.050 -0.004 0.000 0.869 87 N CB 0.324 38.812 38.487 0.002 0.000 1.201 87 N HN 0.364 nan 8.380 nan 0.000 0.457 88 A N -0.054 122.755 122.820 -0.018 0.000 2.540 88 A HA 0.525 4.854 4.320 0.015 0.000 0.239 88 A C 0.501 178.078 177.584 -0.011 0.000 1.061 88 A CA 0.663 52.680 52.037 -0.033 0.000 0.758 88 A CB -0.396 18.561 19.000 -0.072 0.000 0.991 88 A HN 0.438 nan 8.150 nan 0.000 0.502 89 G N 0.566 109.375 108.800 0.014 0.000 2.703 89 G HA2 0.593 4.562 3.960 0.015 0.000 0.294 89 G HA3 0.593 4.562 3.960 0.015 0.000 0.294 89 G C -0.796 174.174 174.900 0.117 0.000 1.451 89 G CA -0.174 44.959 45.100 0.055 0.000 0.869 89 G HN 1.391 nan 8.290 nan 0.000 0.516 90 I N -2.028 118.640 120.570 0.162 0.000 3.108 90 I HA 0.932 5.111 4.170 0.015 0.000 0.312 90 I C -0.979 175.326 176.117 0.313 0.000 1.095 90 I CA -1.385 60.037 61.300 0.203 0.000 1.000 90 I CB 2.578 40.679 38.000 0.169 0.000 1.229 90 I HN 0.503 nan 8.210 nan 0.000 0.454 91 Q N 1.769 121.721 119.800 0.253 0.000 2.331 91 Q HA 0.517 4.865 4.340 0.015 0.000 0.272 91 Q C -1.901 174.229 176.000 0.216 0.000 1.062 91 Q CA -0.422 55.512 55.803 0.218 0.000 0.806 91 Q CB 1.764 30.500 28.738 -0.004 0.000 1.312 91 Q HN 0.808 nan 8.270 nan 0.000 0.431 92 H N 1.535 120.691 119.070 0.144 0.000 2.782 92 H HA 0.690 5.255 4.556 0.014 0.000 0.347 92 H C -1.659 173.676 175.328 0.012 0.000 1.038 92 H CA -0.563 55.504 56.048 0.032 0.000 1.255 92 H CB 1.440 31.170 29.762 -0.052 0.000 1.623 92 H HN 0.433 nan 8.280 nan 0.000 0.525 93 V N 4.069 123.731 119.914 -0.421 0.000 2.384 93 V HA 0.849 4.977 4.120 0.015 0.000 0.287 93 V C -0.315 175.586 176.094 -0.321 0.000 1.020 93 V CA 0.039 62.217 62.300 -0.203 0.000 0.850 93 V CB 0.732 32.491 31.823 -0.106 0.000 0.987 93 V HN 0.972 nan 8.190 nan 0.000 0.436 94 A N 6.739 129.499 122.820 -0.100 0.000 2.594 94 A HA 0.884 5.213 4.320 0.015 0.000 0.296 94 A C -3.180 174.518 177.584 0.189 0.000 1.061 94 A CA -1.316 50.689 52.037 -0.054 0.000 0.689 94 A CB 1.855 20.731 19.000 -0.207 0.000 1.280 94 A HN 0.545 nan 8.150 nan 0.000 0.406 95 P HA 0.187 nan 4.420 nan 0.000 0.268 95 P C 1.419 178.875 177.300 0.260 0.000 1.208 95 P CA 0.247 63.453 63.100 0.177 0.000 0.777 95 P CB 0.310 32.073 31.700 0.104 0.000 0.875 96 V N 0.377 120.420 119.914 0.215 0.000 2.469 96 V HA -0.230 3.899 4.120 0.015 0.000 0.251 96 V C 1.852 178.047 176.094 0.168 0.000 1.064 96 V CA 2.201 64.618 62.300 0.196 0.000 1.066 96 V CB -1.586 30.269 31.823 0.053 0.000 0.667 96 V HN 0.670 nan 8.190 nan 0.000 0.461 97 E N 0.484 120.755 120.200 0.118 0.000 2.474 97 E HA -0.089 4.270 4.350 0.015 0.000 0.194 97 E C 1.538 178.194 176.600 0.094 0.000 1.041 97 E CA 0.478 56.923 56.400 0.076 0.000 0.874 97 E CB 0.066 29.791 29.700 0.042 0.000 0.914 97 E HN 0.744 nan 8.360 nan 0.000 0.498 98 Q N 0.114 119.992 119.800 0.131 0.000 2.179 98 Q HA 0.254 4.603 4.340 0.015 0.000 0.213 98 Q C -0.757 175.336 176.000 0.155 0.000 0.833 98 Q CA -0.448 55.421 55.803 0.110 0.000 0.990 98 Q CB 0.392 29.174 28.738 0.073 0.000 1.132 98 Q HN 0.136 nan 8.270 nan 0.000 0.493 99 F N 2.715 122.721 119.950 0.094 0.000 2.467 99 F HA 0.221 4.758 4.527 0.016 0.000 0.362 99 F C -1.966 173.895 175.800 0.101 0.000 1.090 99 F CA -2.381 55.708 58.000 0.148 0.000 1.202 99 F CB 0.807 39.915 39.000 0.180 0.000 1.113 99 F HN -0.045 nan 8.300 nan 0.000 0.541 100 P HA 0.035 nan 4.420 nan 0.000 0.271 100 P C 0.417 177.865 177.300 0.247 0.000 1.216 100 P CA -0.063 63.096 63.100 0.097 0.000 0.771 100 P CB 0.816 32.448 31.700 -0.113 0.000 0.864 101 L N 2.545 123.871 121.223 0.171 0.000 2.042 101 L HA -0.220 4.129 4.340 0.015 0.000 0.210 101 L C 2.278 179.281 176.870 0.222 0.000 1.076 101 L CA 1.894 56.846 54.840 0.187 0.000 0.749 101 L CB -0.866 41.254 42.059 0.101 0.000 0.893 101 L HN 0.427 nan 8.230 nan 0.000 0.432 102 E N -0.806 119.478 120.200 0.139 0.000 2.150 102 E HA -0.153 4.206 4.350 0.015 0.000 0.193 102 E C 2.180 178.856 176.600 0.127 0.000 0.985 102 E CA 1.559 58.026 56.400 0.112 0.000 0.814 102 E CB -0.084 29.649 29.700 0.056 0.000 0.752 102 E HN 0.354 nan 8.360 nan 0.000 0.466 103 S N 0.139 115.915 115.700 0.125 0.000 2.371 103 S HA -0.077 4.402 4.470 0.015 0.000 0.224 103 S C 1.369 176.190 174.600 0.367 0.000 1.029 103 S CA 0.766 59.052 58.200 0.144 0.000 0.978 103 S CB -0.582 62.522 63.200 -0.161 0.000 0.833 103 S HN 0.548 nan 8.310 nan 0.000 0.466 104 W N 2.984 124.474 121.300 0.315 0.000 2.333 104 W HA -0.182 4.485 4.660 0.011 0.000 0.316 104 W C 1.180 177.742 176.519 0.072 0.000 1.215 104 W CA 1.711 59.127 57.345 0.119 0.000 1.278 104 W CB -0.683 28.777 29.460 0.000 0.000 1.154 104 W HN 0.248 nan 8.180 nan 0.000 0.486 105 D N 0.309 120.859 120.400 0.250 0.000 2.144 105 D HA -0.167 4.482 4.640 0.015 0.000 0.199 105 D C 2.191 178.504 176.300 0.021 0.000 0.984 105 D CA 1.463 55.543 54.000 0.133 0.000 0.834 105 D CB -0.276 40.635 40.800 0.184 0.000 0.955 105 D HN 0.148 nan 8.370 nan 0.000 0.465 106 K N 0.167 120.597 120.400 0.051 0.000 2.025 106 K HA -0.043 4.286 4.320 0.015 0.000 0.207 106 K C 2.346 178.951 176.600 0.008 0.000 1.049 106 K CA 0.485 56.800 56.287 0.047 0.000 0.933 106 K CB -0.245 32.301 32.500 0.077 0.000 0.714 106 K HN 0.202 nan 8.250 nan 0.000 0.438 107 I N 1.312 121.870 120.570 -0.019 0.000 2.252 107 I HA -0.277 3.901 4.170 0.015 0.000 0.245 107 I C 2.193 178.209 176.117 -0.169 0.000 1.102 107 I CA 0.750 62.022 61.300 -0.047 0.000 1.385 107 I CB -0.140 37.861 38.000 0.003 0.000 1.064 107 I HN 0.089 nan 8.210 nan 0.000 0.414 108 I N 0.895 121.277 120.570 -0.314 0.000 2.163 108 I HA -0.301 3.878 4.170 0.015 0.000 0.243 108 I C 2.841 178.878 176.117 -0.134 0.000 1.085 108 I CA 1.812 62.921 61.300 -0.317 0.000 1.347 108 I CB -1.567 36.180 38.000 -0.421 0.000 1.044 108 I HN 0.202 nan 8.210 nan 0.000 0.408 109 A N 0.729 123.513 122.820 -0.059 0.000 1.883 109 A HA -0.197 4.132 4.320 0.015 0.000 0.217 109 A C 2.445 180.055 177.584 0.043 0.000 1.186 109 A CA 1.544 53.597 52.037 0.027 0.000 0.624 109 A CB -0.827 18.206 19.000 0.056 0.000 0.822 109 A HN 0.416 nan 8.150 nan 0.000 0.444 110 L N -0.789 120.447 121.223 0.022 0.000 2.102 110 L HA -0.072 4.276 4.340 0.015 0.000 0.202 110 L C 2.061 178.930 176.870 -0.002 0.000 1.076 110 L CA 1.445 56.304 54.840 0.032 0.000 0.761 110 L CB -0.498 41.586 42.059 0.042 0.000 0.921 110 L HN 0.512 nan 8.230 nan 0.000 0.444 111 N N -0.672 117.998 118.700 -0.049 0.000 2.354 111 N HA -0.132 4.617 4.740 0.015 0.000 0.179 111 N C 1.470 176.915 175.510 -0.107 0.000 1.021 111 N CA 0.849 53.839 53.050 -0.099 0.000 0.887 111 N CB 0.548 38.929 38.487 -0.175 0.000 0.974 111 N HN 0.207 nan 8.380 nan 0.000 0.437 112 L N -0.247 120.919 121.223 -0.095 0.000 2.590 112 L HA 0.266 4.615 4.340 0.015 0.000 0.181 112 L C 2.009 178.863 176.870 -0.027 0.000 1.134 112 L CA 1.149 55.941 54.840 -0.080 0.000 0.850 112 L CB -0.581 41.409 42.059 -0.115 0.000 1.172 112 L HN -0.217 nan 8.230 nan 0.000 0.498 113 S N 0.634 116.334 115.700 -0.001 0.000 2.370 113 S HA -0.135 4.344 4.470 0.015 0.000 0.226 113 S C 2.066 176.733 174.600 0.112 0.000 1.033 113 S CA 1.269 59.502 58.200 0.055 0.000 1.011 113 S CB -0.694 62.576 63.200 0.117 0.000 0.852 113 S HN 0.633 nan 8.310 nan 0.000 0.457 114 A N 1.066 123.985 122.820 0.165 0.000 1.986 114 A HA -0.101 4.228 4.320 0.015 0.000 0.220 114 A C 2.282 179.919 177.584 0.088 0.000 1.171 114 A CA 1.625 53.771 52.037 0.181 0.000 0.640 114 A CB -0.864 18.207 19.000 0.118 0.000 0.811 114 A HN 0.371 nan 8.150 nan 0.000 0.451 115 V N -1.223 118.716 119.914 0.041 0.000 2.358 115 V HA -0.217 3.912 4.120 0.015 0.000 0.246 115 V C 2.263 178.359 176.094 0.004 0.000 1.047 115 V CA 1.993 64.303 62.300 0.016 0.000 1.035 115 V CB -0.982 30.838 31.823 -0.004 0.000 0.658 115 V HN 0.699 nan 8.190 nan 0.000 0.452 116 F N 0.908 120.755 119.950 -0.171 0.000 2.146 116 F HA -0.167 4.368 4.527 0.014 0.000 0.298 116 F C 2.524 178.168 175.800 -0.259 0.000 1.096 116 F CA 1.794 59.649 58.000 -0.241 0.000 1.275 116 F CB -0.603 38.198 39.000 -0.331 0.000 1.008 116 F HN 0.259 nan 8.300 nan 0.000 0.480 117 H N -0.018 118.785 119.070 -0.445 0.000 2.353 117 H HA -0.021 4.545 4.556 0.016 0.000 0.300 117 H C 2.572 177.615 175.328 -0.475 0.000 1.090 117 H CA 1.261 56.995 56.048 -0.523 0.000 1.327 117 H CB -1.226 28.381 29.762 -0.259 0.000 1.383 117 H HN 0.448 nan 8.280 nan 0.000 0.508 118 G N 0.428 109.130 108.800 -0.164 0.000 2.446 118 G HA2 -0.285 3.684 3.960 0.015 0.000 0.217 118 G HA3 -0.285 3.684 3.960 0.015 0.000 0.217 118 G C 1.827 176.542 174.900 -0.309 0.000 1.168 118 G CA 1.720 46.724 45.100 -0.160 0.000 0.771 118 G HN 0.368 nan 8.290 nan 0.000 0.551 119 T N 1.176 115.602 114.554 -0.213 0.000 2.674 119 T HA -0.151 4.207 4.350 0.015 0.000 0.265 119 T C 2.413 176.956 174.700 -0.261 0.000 1.039 119 T CA 1.623 63.613 62.100 -0.183 0.000 1.150 119 T CB -0.242 68.560 68.868 -0.109 0.000 0.864 119 T HN 0.576 nan 8.240 nan 0.000 0.427 120 R N 1.416 121.681 120.500 -0.392 0.000 2.096 120 R HA -0.007 4.342 4.340 0.015 0.000 0.235 120 R C 2.279 178.374 176.300 -0.342 0.000 1.127 120 R CA 1.385 57.263 56.100 -0.370 0.000 0.968 120 R CB -0.832 29.140 30.300 -0.546 0.000 0.861 120 R HN 0.351 nan 8.270 nan 0.000 0.440 121 L N 0.737 121.667 121.223 -0.489 0.000 2.109 121 L HA 0.017 4.366 4.340 0.015 0.000 0.207 121 L C 2.913 179.554 176.870 -0.382 0.000 1.086 121 L CA 1.135 55.655 54.840 -0.532 0.000 0.760 121 L CB -0.475 41.017 42.059 -0.946 0.000 0.910 121 L HN 0.345 nan 8.230 nan 0.000 0.437 122 A N -0.061 122.548 122.820 -0.353 0.000 1.872 122 A HA -0.168 4.161 4.320 0.015 0.000 0.214 122 A C 2.177 179.734 177.584 -0.045 0.000 1.187 122 A CA 1.097 53.105 52.037 -0.047 0.000 0.614 122 A CB -0.651 18.402 19.000 0.089 0.000 0.826 122 A HN 0.254 nan 8.150 nan 0.000 0.442 123 L N 0.583 121.751 121.223 -0.091 0.000 1.997 123 L HA -0.128 4.221 4.340 0.015 0.000 0.216 123 L C -0.638 176.203 176.870 -0.048 0.000 1.074 123 L CA 2.653 57.450 54.840 -0.070 0.000 0.763 123 L CB -1.374 40.636 42.059 -0.081 0.000 0.890 123 L HN 0.169 nan 8.230 nan 0.000 0.434 124 P HA -0.128 nan 4.420 nan 0.000 0.215 124 P C 1.596 178.891 177.300 -0.008 0.000 1.157 124 P CA 1.883 64.965 63.100 -0.030 0.000 0.874 124 P CB -0.379 31.300 31.700 -0.035 0.000 0.790 125 G N -0.960 107.843 108.800 0.004 0.000 2.402 125 G HA2 -0.240 3.728 3.960 0.015 0.000 0.216 125 G HA3 -0.240 3.728 3.960 0.015 0.000 0.216 125 G C 1.470 176.394 174.900 0.041 0.000 1.162 125 G CA 0.910 46.027 45.100 0.029 0.000 0.777 125 G HN 0.188 nan 8.290 nan 0.000 0.539 126 M N 0.120 119.741 119.600 0.035 0.000 2.065 126 M HA -0.090 4.399 4.480 0.015 0.000 0.259 126 M C 2.788 179.100 176.300 0.021 0.000 1.069 126 M CA 1.559 56.880 55.300 0.036 0.000 1.110 126 M CB -0.394 32.199 32.600 -0.012 0.000 1.328 126 M HN 0.123 nan 8.290 nan 0.000 0.405 127 R N 0.253 120.750 120.500 -0.005 0.000 2.091 127 R HA -0.131 4.218 4.340 0.015 0.000 0.238 127 R C 2.347 178.656 176.300 0.014 0.000 1.136 127 R CA 1.599 57.696 56.100 -0.005 0.000 0.959 127 R CB -0.697 29.593 30.300 -0.017 0.000 0.856 127 R HN 0.429 nan 8.270 nan 0.000 0.437 128 A N 1.262 124.094 122.820 0.020 0.000 1.930 128 A HA -0.128 4.200 4.320 0.015 0.000 0.217 128 A C 1.956 179.562 177.584 0.037 0.000 1.175 128 A CA 1.060 53.111 52.037 0.024 0.000 0.627 128 A CB -0.230 18.782 19.000 0.020 0.000 0.815 128 A HN 0.222 nan 8.150 nan 0.000 0.443 129 R N -0.852 119.681 120.500 0.056 0.000 2.313 129 R HA 0.090 4.439 4.340 0.015 0.000 0.199 129 R C -0.222 176.141 176.300 0.105 0.000 0.958 129 R CA 0.518 56.664 56.100 0.076 0.000 1.047 129 R CB -0.321 30.038 30.300 0.100 0.000 0.955 129 R HN 0.715 nan 8.270 nan 0.000 0.481 130 N N -1.579 117.177 118.700 0.092 0.000 2.776 130 N HA -0.224 4.525 4.740 0.015 0.000 0.249 130 N C -1.375 174.259 175.510 0.206 0.000 1.111 130 N CA 0.837 53.948 53.050 0.101 0.000 0.711 130 N CB -0.708 37.826 38.487 0.078 0.000 1.065 130 N HN 0.393 nan 8.380 nan 0.000 0.556 131 W N -0.466 120.820 121.300 -0.023 0.000 3.818 131 W HA 0.587 5.257 4.660 0.018 0.000 0.283 131 W C -0.761 175.739 176.519 -0.030 0.000 1.265 131 W CA 0.038 57.365 57.345 -0.030 0.000 1.226 131 W CB 0.983 30.424 29.460 -0.032 0.000 1.281 131 W HN 0.142 nan 8.180 nan 0.000 0.539 132 G N 3.602 111.977 108.800 -0.708 0.000 2.523 132 G HA2 0.720 4.689 3.960 0.015 0.000 0.291 132 G HA3 0.720 4.689 3.960 0.015 0.000 0.291 132 G C -2.118 172.267 174.900 -0.857 0.000 1.450 132 G CA -1.150 43.606 45.100 -0.572 0.000 0.790 132 G HN 0.270 nan 8.290 nan 0.000 0.496 133 R N 0.040 120.230 120.500 -0.517 0.000 2.510 133 R HA 0.404 4.753 4.340 0.015 0.000 0.287 133 R C -1.355 174.832 176.300 -0.188 0.000 1.084 133 R CA -0.567 55.297 56.100 -0.394 0.000 0.934 133 R CB 1.774 31.853 30.300 -0.369 0.000 1.201 133 R HN 0.525 nan 8.270 nan 0.000 0.431 134 I N 4.511 124.983 120.570 -0.164 0.000 2.382 134 I HA 0.434 4.613 4.170 0.015 0.000 0.286 134 I C -0.463 175.592 176.117 -0.104 0.000 1.002 134 I CA -0.872 60.368 61.300 -0.100 0.000 1.135 134 I CB 1.565 39.513 38.000 -0.086 0.000 1.288 134 I HN 0.364 nan 8.210 nan 0.000 0.448 135 I N 5.979 126.504 120.570 -0.074 0.000 2.439 135 I HA 0.275 4.454 4.170 0.015 0.000 0.285 135 I C -0.388 175.699 176.117 -0.051 0.000 1.021 135 I CA -0.139 61.116 61.300 -0.075 0.000 1.091 135 I CB 1.457 39.423 38.000 -0.057 0.000 1.242 135 I HN 0.469 nan 8.210 nan 0.000 0.439 136 N N 6.761 125.424 118.700 -0.061 0.000 2.426 136 N HA 0.443 5.192 4.740 0.015 0.000 0.275 136 N C -0.837 174.644 175.510 -0.048 0.000 1.019 136 N CA -0.716 52.303 53.050 -0.051 0.000 0.941 136 N CB 1.460 39.910 38.487 -0.061 0.000 1.123 136 N HN 0.344 nan 8.380 nan 0.000 0.486 137 I N 2.718 123.267 120.570 -0.035 0.000 2.269 137 I HA 0.179 4.358 4.170 0.015 0.000 0.293 137 I C 1.053 177.139 176.117 -0.051 0.000 1.106 137 I CA -0.015 61.269 61.300 -0.026 0.000 1.248 137 I CB -0.545 37.453 38.000 -0.002 0.000 1.444 137 I HN 0.612 nan 8.210 nan 0.000 0.497 138 A N 5.145 127.924 122.820 -0.069 0.000 3.983 138 A HA 0.667 4.996 4.320 0.015 0.000 0.161 138 A C 0.612 178.137 177.584 -0.097 0.000 1.632 138 A CA 0.160 52.133 52.037 -0.107 0.000 1.257 138 A CB 0.327 19.255 19.000 -0.120 0.000 1.295 138 A HN 0.609 nan 8.150 nan 0.000 0.522 139 S N -4.015 111.610 115.700 -0.125 0.000 2.686 139 S HA 0.259 4.738 4.470 0.015 0.000 0.273 139 S C 0.495 174.924 174.600 -0.285 0.000 1.060 139 S CA 0.093 58.205 58.200 -0.148 0.000 0.845 139 S CB 0.432 63.631 63.200 -0.001 0.000 1.086 139 S HN 1.745 nan 8.310 nan 0.000 0.461 140 V N 1.197 120.792 119.914 -0.532 0.000 2.660 140 V HA -0.090 4.039 4.120 0.015 0.000 0.257 140 V C 1.724 177.436 176.094 -0.636 0.000 1.088 140 V CA 2.004 63.836 62.300 -0.781 0.000 1.106 140 V CB -1.206 29.595 31.823 -1.703 0.000 0.686 140 V HN 0.877 nan 8.190 nan 0.000 0.481 141 H N 0.882 119.773 119.070 -0.299 0.000 2.547 141 H HA 0.260 4.826 4.556 0.017 0.000 0.266 141 H C 2.222 177.538 175.328 -0.019 0.000 0.988 141 H CA 0.813 56.832 56.048 -0.049 0.000 1.147 141 H CB 0.199 30.057 29.762 0.161 0.000 1.365 141 H HN 0.598 nan 8.280 nan 0.000 0.589 142 G N -0.073 108.637 108.800 -0.149 0.000 2.650 142 G HA2 -0.004 3.965 3.960 0.015 0.000 0.214 142 G HA3 -0.004 3.965 3.960 0.015 0.000 0.214 142 G C 1.446 175.779 174.900 -0.945 0.000 1.136 142 G CA 0.128 44.967 45.100 -0.434 0.000 0.789 142 G HN 0.279 nan 8.290 nan 0.000 0.536 143 L N -0.730 120.146 121.223 -0.578 0.000 2.730 143 L HA 0.307 4.656 4.340 0.015 0.000 0.236 143 L C 0.287 177.125 176.870 -0.054 0.000 1.061 143 L CA 0.054 54.680 54.840 -0.356 0.000 0.898 143 L CB 1.086 43.023 42.059 -0.204 0.000 1.270 143 L HN 0.096 nan 8.230 nan 0.000 0.500 144 V N -3.151 116.805 119.914 0.069 0.000 3.007 144 V HA 0.931 5.060 4.120 0.015 0.000 0.311 144 V C -0.063 176.247 176.094 0.360 0.000 1.120 144 V CA -0.485 61.947 62.300 0.218 0.000 0.980 144 V CB 1.253 33.172 31.823 0.160 0.000 1.033 144 V HN 0.012 nan 8.190 nan 0.000 0.429 145 G N 1.070 110.057 108.800 0.311 0.000 2.531 145 G HA2 0.716 4.685 3.960 0.015 0.000 0.313 145 G HA3 0.716 4.685 3.960 0.015 0.000 0.313 145 G C -0.573 174.564 174.900 0.395 0.000 1.238 145 G CA -0.573 44.729 45.100 0.336 0.000 0.994 145 G HN 1.082 nan 8.290 nan 0.000 0.493 146 S N -1.537 114.356 115.700 0.322 0.000 2.588 146 S HA 0.639 5.118 4.470 0.015 0.000 0.275 146 S C 0.131 174.825 174.600 0.158 0.000 1.130 146 S CA -0.588 57.781 58.200 0.282 0.000 0.855 146 S CB 1.714 65.154 63.200 0.400 0.000 1.116 146 S HN 1.049 nan 8.310 nan 0.000 0.472 147 T N -0.773 113.864 114.554 0.139 0.000 2.860 147 T HA 0.520 4.879 4.350 0.015 0.000 0.299 147 T C 1.358 176.128 174.700 0.116 0.000 1.045 147 T CA 0.360 62.529 62.100 0.114 0.000 1.071 147 T CB 0.386 69.312 68.868 0.095 0.000 0.985 147 T HN 1.640 nan 8.240 nan 0.000 0.537 148 G N 1.230 110.111 108.800 0.136 0.000 2.205 148 G HA2 -0.281 3.687 3.960 0.015 0.000 0.261 148 G HA3 -0.281 3.687 3.960 0.015 0.000 0.261 148 G C 0.325 175.384 174.900 0.265 0.000 0.980 148 G CA 0.410 45.611 45.100 0.169 0.000 0.632 148 G HN 0.822 nan 8.290 nan 0.000 0.533 149 K N 0.418 120.936 120.400 0.197 0.000 3.010 149 K HA 0.661 4.990 4.320 0.015 0.000 0.211 149 K C 1.978 178.677 176.600 0.164 0.000 1.146 149 K CA 0.286 56.687 56.287 0.189 0.000 1.070 149 K CB 0.554 33.037 32.500 -0.029 0.000 0.908 149 K HN 0.352 nan 8.250 nan 0.000 0.463 150 A N 1.274 124.174 122.820 0.133 0.000 1.873 150 A HA -0.257 4.072 4.320 0.015 0.000 0.218 150 A C 2.295 179.877 177.584 -0.004 0.000 1.193 150 A CA 2.445 54.493 52.037 0.017 0.000 0.629 150 A CB -0.528 18.421 19.000 -0.084 0.000 0.826 150 A HN 0.454 nan 8.150 nan 0.000 0.447 151 A N -2.163 120.504 122.820 -0.255 0.000 1.872 151 A HA -0.009 4.319 4.320 0.015 0.000 0.214 151 A C 2.172 179.618 177.584 -0.230 0.000 1.187 151 A CA 1.564 53.323 52.037 -0.463 0.000 0.614 151 A CB -0.846 17.857 19.000 -0.496 0.000 0.826 151 A HN 0.676 nan 8.150 nan 0.000 0.442 152 Y N 0.606 120.846 120.300 -0.101 0.000 2.070 152 Y HA -0.230 4.326 4.550 0.011 0.000 0.280 152 Y C 2.490 178.369 175.900 -0.035 0.000 1.148 152 Y CA 2.265 60.338 58.100 -0.044 0.000 1.125 152 Y CB -0.386 38.080 38.460 0.009 0.000 0.975 152 Y HN 0.071 nan 8.280 nan 0.000 0.492 153 V N 0.289 120.309 119.914 0.177 0.000 2.332 153 V HA -0.378 3.751 4.120 0.015 0.000 0.248 153 V C 2.606 178.746 176.094 0.077 0.000 1.055 153 V CA 1.841 64.247 62.300 0.176 0.000 1.038 153 V CB -1.599 30.306 31.823 0.138 0.000 0.651 153 V HN 0.595 nan 8.190 nan 0.000 0.450 154 A N 0.027 122.827 122.820 -0.034 0.000 1.865 154 A HA -0.182 4.146 4.320 0.015 0.000 0.217 154 A C 2.459 179.986 177.584 -0.094 0.000 1.191 154 A CA 2.425 54.421 52.037 -0.068 0.000 0.623 154 A CB -1.010 17.965 19.000 -0.042 0.000 0.826 154 A HN 0.594 nan 8.150 nan 0.000 0.444 155 A N -0.536 122.162 122.820 -0.203 0.000 1.883 155 A HA -0.178 4.151 4.320 0.015 0.000 0.217 155 A C 2.125 179.617 177.584 -0.154 0.000 1.186 155 A CA 1.914 53.823 52.037 -0.212 0.000 0.624 155 A CB -0.386 18.448 19.000 -0.276 0.000 0.822 155 A HN 0.409 nan 8.150 nan 0.000 0.444 156 K N -0.679 119.621 120.400 -0.166 0.000 2.103 156 K HA -0.088 4.240 4.320 0.015 0.000 0.204 156 K C 1.851 178.416 176.600 -0.059 0.000 1.052 156 K CA 1.307 57.500 56.287 -0.156 0.000 0.945 156 K CB -0.622 31.753 32.500 -0.208 0.000 0.722 156 K HN 0.723 nan 8.250 nan 0.000 0.443 157 H N 0.005 119.022 119.070 -0.088 0.000 2.352 157 H HA -0.092 4.470 4.556 0.010 0.000 0.299 157 H C 2.166 177.454 175.328 -0.066 0.000 1.097 157 H CA 1.281 57.294 56.048 -0.058 0.000 1.311 157 H CB -0.057 29.688 29.762 -0.028 0.000 1.377 157 H HN 0.340 nan 8.280 nan 0.000 0.504 158 G N 0.697 109.529 108.800 0.053 0.000 2.513 158 G HA2 -0.275 3.693 3.960 0.015 0.000 0.219 158 G HA3 -0.275 3.693 3.960 0.015 0.000 0.219 158 G C 1.917 176.788 174.900 -0.048 0.000 1.160 158 G CA 1.434 46.522 45.100 -0.021 0.000 0.767 158 G HN 0.263 nan 8.290 nan 0.000 0.571 159 V N 0.282 120.156 119.914 -0.067 0.000 2.358 159 V HA -0.146 3.983 4.120 0.015 0.000 0.246 159 V C 3.045 179.094 176.094 -0.075 0.000 1.047 159 V CA 1.372 63.627 62.300 -0.074 0.000 1.035 159 V CB -0.266 31.502 31.823 -0.093 0.000 0.658 159 V HN 0.258 nan 8.190 nan 0.000 0.452 160 V N 1.088 120.948 119.914 -0.089 0.000 2.324 160 V HA -0.254 3.875 4.120 0.015 0.000 0.250 160 V C 2.598 178.652 176.094 -0.066 0.000 1.060 160 V CA 2.404 64.648 62.300 -0.094 0.000 1.042 160 V CB -1.394 30.346 31.823 -0.139 0.000 0.650 160 V HN 0.621 nan 8.190 nan 0.000 0.450 161 G N -0.583 108.189 108.800 -0.048 0.000 2.403 161 G HA2 -0.202 3.767 3.960 0.015 0.000 0.216 161 G HA3 -0.202 3.767 3.960 0.015 0.000 0.216 161 G C 1.548 176.421 174.900 -0.045 0.000 1.154 161 G CA 0.903 45.980 45.100 -0.037 0.000 0.784 161 G HN 0.436 nan 8.290 nan 0.000 0.538 162 L N 1.289 122.482 121.223 -0.050 0.000 2.046 162 L HA -0.022 4.326 4.340 0.015 0.000 0.208 162 L C 2.834 179.677 176.870 -0.046 0.000 1.077 162 L CA 2.575 57.387 54.840 -0.047 0.000 0.747 162 L CB -1.114 40.920 42.059 -0.042 0.000 0.896 162 L HN 0.181 nan 8.230 nan 0.000 0.432 163 T N -0.062 114.459 114.554 -0.056 0.000 2.665 163 T HA -0.244 4.115 4.350 0.015 0.000 0.268 163 T C 1.822 176.482 174.700 -0.068 0.000 1.035 163 T CA 2.052 64.111 62.100 -0.069 0.000 1.151 163 T CB -0.229 68.590 68.868 -0.083 0.000 0.862 163 T HN 0.405 nan 8.240 nan 0.000 0.438 164 K N 0.528 120.893 120.400 -0.058 0.000 2.032 164 K HA -0.075 4.254 4.320 0.015 0.000 0.209 164 K C 2.358 178.931 176.600 -0.046 0.000 1.048 164 K CA 1.154 57.411 56.287 -0.050 0.000 0.927 164 K CB -0.619 31.858 32.500 -0.038 0.000 0.712 164 K HN 0.146 nan 8.250 nan 0.000 0.441 165 V N 1.204 121.092 119.914 -0.042 0.000 2.261 165 V HA -0.235 3.894 4.120 0.015 0.000 0.246 165 V C 2.324 178.395 176.094 -0.039 0.000 1.047 165 V CA 1.619 63.897 62.300 -0.038 0.000 1.015 165 V CB -0.373 31.428 31.823 -0.037 0.000 0.642 165 V HN 0.103 nan 8.190 nan 0.000 0.446 166 V N 0.979 120.868 119.914 -0.041 0.000 2.287 166 V HA -0.215 3.914 4.120 0.015 0.000 0.248 166 V C 2.682 178.738 176.094 -0.063 0.000 1.053 166 V CA 2.216 64.488 62.300 -0.047 0.000 1.027 166 V CB -1.632 30.163 31.823 -0.047 0.000 0.646 166 V HN 0.615 nan 8.190 nan 0.000 0.447 167 G N -0.087 108.669 108.800 -0.072 0.000 2.469 167 G HA2 -0.243 3.726 3.960 0.015 0.000 0.219 167 G HA3 -0.243 3.726 3.960 0.015 0.000 0.219 167 G C 1.590 176.450 174.900 -0.066 0.000 1.150 167 G CA 1.207 46.258 45.100 -0.082 0.000 0.763 167 G HN 0.478 nan 8.290 nan 0.000 0.561 168 L N -0.054 121.138 121.223 -0.052 0.000 2.056 168 L HA -0.006 4.343 4.340 0.015 0.000 0.207 168 L C 2.844 179.690 176.870 -0.040 0.000 1.078 168 L CA 1.200 56.016 54.840 -0.041 0.000 0.749 168 L CB -0.409 41.631 42.059 -0.033 0.000 0.901 168 L HN 0.282 nan 8.230 nan 0.000 0.433 169 E N -0.552 119.624 120.200 -0.041 0.000 2.274 169 E HA -0.138 4.221 4.350 0.015 0.000 0.194 169 E C 1.642 178.216 176.600 -0.043 0.000 0.996 169 E CA 1.510 57.888 56.400 -0.036 0.000 0.840 169 E CB -0.007 29.675 29.700 -0.031 0.000 0.772 169 E HN 0.556 nan 8.360 nan 0.000 0.491 170 T N -2.578 111.942 114.554 -0.057 0.000 3.069 170 T HA 0.403 4.762 4.350 0.015 0.000 0.252 170 T C 1.809 176.467 174.700 -0.070 0.000 1.053 170 T CA 0.248 62.306 62.100 -0.069 0.000 0.964 170 T CB 0.545 69.357 68.868 -0.093 0.000 1.005 170 T HN 0.096 nan 8.240 nan 0.000 0.532 171 A N 2.743 125.528 122.820 -0.059 0.000 1.927 171 A HA -0.128 4.201 4.320 0.015 0.000 0.220 171 A C 2.508 180.064 177.584 -0.046 0.000 1.185 171 A CA 2.227 54.232 52.037 -0.053 0.000 0.639 171 A CB -1.447 17.528 19.000 -0.041 0.000 0.820 171 A HN 0.713 nan 8.150 nan 0.000 0.451 172 T N -2.025 112.506 114.554 -0.038 0.000 3.169 172 T HA 0.295 4.654 4.350 0.015 0.000 0.250 172 T C 0.706 175.387 174.700 -0.033 0.000 1.111 172 T CA 0.556 62.638 62.100 -0.030 0.000 1.010 172 T CB -0.611 68.244 68.868 -0.022 0.000 0.984 172 T HN 0.655 nan 8.240 nan 0.000 0.537 173 S N 0.648 116.319 115.700 -0.048 0.000 2.766 173 S HA 0.488 4.967 4.470 0.015 0.000 0.307 173 S C 0.416 174.972 174.600 -0.074 0.000 1.121 173 S CA -0.977 57.192 58.200 -0.051 0.000 0.980 173 S CB 1.027 64.193 63.200 -0.058 0.000 1.159 173 S HN 0.050 nan 8.310 nan 0.000 0.546 174 N N 0.086 118.741 118.700 -0.075 0.000 2.370 174 N HA 0.192 4.941 4.740 0.015 0.000 0.198 174 N C -0.533 174.792 175.510 -0.308 0.000 1.156 174 N CA 0.084 53.059 53.050 -0.124 0.000 0.839 174 N CB -0.094 38.385 38.487 -0.014 0.000 0.989 174 N HN 0.406 nan 8.380 nan 0.000 0.468 175 V N 1.061 120.824 119.914 -0.251 0.000 2.465 175 V HA 0.336 4.465 4.120 0.015 0.000 0.279 175 V C 0.674 176.609 176.094 -0.264 0.000 1.045 175 V CA -0.634 61.482 62.300 -0.307 0.000 0.938 175 V CB 1.185 32.889 31.823 -0.200 0.000 0.986 175 V HN 0.202 nan 8.190 nan 0.000 0.467 176 T N 1.246 115.611 114.554 -0.315 0.000 2.912 176 T HA 0.643 5.002 4.350 0.015 0.000 0.288 176 T C -0.668 173.902 174.700 -0.217 0.000 1.030 176 T CA -0.751 61.203 62.100 -0.244 0.000 1.020 176 T CB 1.694 70.410 68.868 -0.255 0.000 1.056 176 T HN 0.802 nan 8.240 nan 0.000 0.480 177 C N 3.383 122.577 119.300 -0.177 0.000 2.482 177 C HA 0.835 5.304 4.460 0.015 0.000 0.317 177 C C -1.310 173.579 174.990 -0.169 0.000 1.197 177 C CA -0.362 58.562 59.018 -0.157 0.000 1.432 177 C CB 0.126 27.795 27.740 -0.119 0.000 2.062 177 C HN 1.019 nan 8.230 nan 0.000 0.471 178 N N 2.373 120.965 118.700 -0.180 0.000 2.708 178 N HA 0.747 5.496 4.740 0.015 0.000 0.257 178 N C -1.336 174.071 175.510 -0.172 0.000 1.373 178 N CA -0.359 52.559 53.050 -0.219 0.000 0.843 178 N CB 2.166 40.443 38.487 -0.351 0.000 1.503 178 N HN 0.937 nan 8.380 nan 0.000 0.504 179 A N 0.655 123.376 122.820 -0.165 0.000 2.374 179 A HA 0.791 5.120 4.320 0.015 0.000 0.317 179 A C -0.706 176.831 177.584 -0.078 0.000 1.094 179 A CA -0.551 51.422 52.037 -0.107 0.000 0.765 179 A CB 0.825 19.769 19.000 -0.093 0.000 1.268 179 A HN 0.570 nan 8.150 nan 0.000 0.438 180 I N 0.823 121.371 120.570 -0.037 0.000 2.404 180 I HA 0.286 4.465 4.170 0.015 0.000 0.293 180 I C -0.835 175.279 176.117 -0.004 0.000 0.992 180 I CA -0.416 60.896 61.300 0.020 0.000 1.149 180 I CB 1.791 39.817 38.000 0.043 0.000 1.315 180 I HN 0.563 nan 8.210 nan 0.000 0.446 181 C N 7.337 126.635 119.300 -0.003 0.000 2.242 181 C HA 0.380 4.849 4.460 0.015 0.000 0.317 181 C C -2.279 172.657 174.990 -0.089 0.000 1.087 181 C CA -1.612 57.360 59.018 -0.076 0.000 1.535 181 C CB -0.405 27.264 27.740 -0.119 0.000 1.893 181 C HN 0.421 nan 8.230 nan 0.000 0.426 182 P HA 0.298 nan 4.420 nan 0.000 0.274 182 P C 0.548 177.733 177.300 -0.191 0.000 1.231 182 P CA 0.554 63.624 63.100 -0.049 0.000 0.790 182 P CB 0.787 32.509 31.700 0.035 0.000 0.951 183 G N 0.541 109.266 108.800 -0.125 0.000 2.666 183 G HA2 0.162 4.131 3.960 0.015 0.000 0.207 183 G HA3 0.162 4.131 3.960 0.015 0.000 0.207 183 G C -1.009 173.954 174.900 0.106 0.000 1.481 183 G CA -0.855 44.115 45.100 -0.216 0.000 1.071 183 G HN 0.435 nan 8.290 nan 0.000 0.572 184 W N -0.344 121.181 121.300 0.375 0.000 2.308 184 W HA 0.437 5.115 4.660 0.030 0.000 0.324 184 W C -0.388 176.406 176.519 0.458 0.000 1.387 184 W CA -0.671 56.933 57.345 0.432 0.000 1.250 184 W CB 0.807 30.569 29.460 0.503 0.000 1.257 184 W HN 0.030 nan 8.180 nan 0.000 0.554 185 V N 5.669 125.952 119.914 0.615 0.000 2.588 185 V HA 0.177 4.306 4.120 0.015 0.000 0.304 185 V C -0.425 175.685 176.094 0.027 0.000 1.042 185 V CA -1.174 61.306 62.300 0.300 0.000 0.877 185 V CB 1.566 33.499 31.823 0.184 0.000 0.996 185 V HN 0.248 nan 8.190 nan 0.000 0.425 186 L N 6.275 127.241 121.223 -0.428 0.000 2.454 186 L HA 0.545 4.894 4.340 0.015 0.000 0.284 186 L C 0.505 177.219 176.870 -0.261 0.000 1.139 186 L CA 0.962 55.422 54.840 -0.635 0.000 0.911 186 L CB -0.087 41.304 42.059 -1.113 0.000 1.262 186 L HN 1.026 nan 8.230 nan 0.000 0.453 187 T N 1.641 116.115 114.554 -0.134 0.000 2.864 187 T HA 0.594 4.953 4.350 0.015 0.000 0.289 187 T C -2.250 172.425 174.700 -0.041 0.000 1.082 187 T CA -1.579 60.486 62.100 -0.058 0.000 1.009 187 T CB 1.561 70.433 68.868 0.005 0.000 1.234 187 T HN 0.216 nan 8.240 nan 0.000 0.526 188 P HA 0.126 nan 4.420 nan 0.000 0.230 188 P C 1.590 178.899 177.300 0.015 0.000 1.158 188 P CA 0.119 63.215 63.100 -0.006 0.000 0.769 188 P CB -0.011 31.693 31.700 0.006 0.000 0.807 189 L N -1.097 120.151 121.223 0.041 0.000 2.131 189 L HA -0.120 4.229 4.340 0.015 0.000 0.210 189 L C 1.873 178.778 176.870 0.057 0.000 1.092 189 L CA 1.431 56.312 54.840 0.068 0.000 0.759 189 L CB -0.221 41.905 42.059 0.112 0.000 0.903 189 L HN -0.144 nan 8.230 nan 0.000 0.435 190 V N -1.052 118.884 119.914 0.036 0.000 2.685 190 V HA -0.136 3.993 4.120 0.015 0.000 0.244 190 V C 2.209 178.249 176.094 -0.090 0.000 1.054 190 V CA 1.132 63.425 62.300 -0.011 0.000 1.076 190 V CB 0.291 32.118 31.823 0.007 0.000 0.725 190 V HN 0.436 nan 8.190 nan 0.000 0.467 191 Q N 0.991 120.742 119.800 -0.082 0.000 2.181 191 Q HA -0.232 4.117 4.340 0.015 0.000 0.205 191 Q C 2.195 178.163 176.000 -0.053 0.000 0.980 191 Q CA 1.788 57.544 55.803 -0.078 0.000 0.862 191 Q CB -0.402 28.295 28.738 -0.068 0.000 0.905 191 Q HN 0.398 nan 8.270 nan 0.000 0.429 192 K N -0.011 120.368 120.400 -0.034 0.000 2.103 192 K HA -0.179 4.150 4.320 0.015 0.000 0.207 192 K C 1.791 178.369 176.600 -0.037 0.000 1.048 192 K CA 1.805 58.077 56.287 -0.024 0.000 0.930 192 K CB 0.058 32.555 32.500 -0.004 0.000 0.716 192 K HN 0.473 nan 8.250 nan 0.000 0.444 193 Q N -0.364 119.407 119.800 -0.049 0.000 2.250 193 Q HA 0.069 4.418 4.340 0.015 0.000 0.200 193 Q C 2.195 178.150 176.000 -0.076 0.000 0.941 193 Q CA 0.648 56.418 55.803 -0.055 0.000 0.872 193 Q CB 0.121 28.833 28.738 -0.044 0.000 0.965 193 Q HN 0.276 nan 8.270 nan 0.000 0.480 194 I N 1.140 121.649 120.570 -0.102 0.000 2.226 194 I HA -0.266 3.912 4.170 0.015 0.000 0.245 194 I C 1.507 177.592 176.117 -0.052 0.000 1.100 194 I CA 0.977 62.225 61.300 -0.087 0.000 1.374 194 I CB -0.296 37.657 38.000 -0.078 0.000 1.057 194 I HN 0.096 nan 8.210 nan 0.000 0.413 195 D N 1.229 121.601 120.400 -0.046 0.000 2.133 195 D HA -0.193 4.456 4.640 0.015 0.000 0.195 195 D C 1.749 178.032 176.300 -0.029 0.000 0.997 195 D CA 1.503 55.484 54.000 -0.032 0.000 0.840 195 D CB -0.296 40.488 40.800 -0.027 0.000 0.947 195 D HN 0.388 nan 8.370 nan 0.000 0.452 196 D N -0.443 119.937 120.400 -0.034 0.000 2.183 196 D HA -0.050 4.599 4.640 0.015 0.000 0.205 196 D C 1.974 178.258 176.300 -0.026 0.000 0.962 196 D CA 0.206 54.188 54.000 -0.030 0.000 0.849 196 D CB -0.288 40.489 40.800 -0.037 0.000 0.978 196 D HN 0.162 nan 8.370 nan 0.000 0.488 197 R N 1.132 121.614 120.500 -0.030 0.000 2.112 197 R HA -0.214 4.135 4.340 0.015 0.000 0.242 197 R C 2.069 178.357 176.300 -0.019 0.000 1.137 197 R CA 2.020 58.105 56.100 -0.025 0.000 0.944 197 R CB -0.264 30.015 30.300 -0.036 0.000 0.857 197 R HN 0.143 nan 8.270 nan 0.000 0.435 198 A N 0.654 123.462 122.820 -0.020 0.000 1.972 198 A HA 0.103 4.432 4.320 0.015 0.000 0.219 198 A C 1.321 178.899 177.584 -0.011 0.000 1.169 198 A CA 1.125 53.154 52.037 -0.013 0.000 0.635 198 A CB -0.613 18.380 19.000 -0.012 0.000 0.810 198 A HN 0.596 nan 8.150 nan 0.000 0.446 205 L N -0.400 120.835 121.223 0.021 0.000 2.445 205 L HA 0.320 4.668 4.340 0.015 0.000 0.207 205 L C 0.540 177.445 176.870 0.057 0.000 1.053 205 L CA 1.383 56.243 54.840 0.033 0.000 0.841 205 L CB -0.560 41.514 42.059 0.024 0.000 1.074 205 L HN 0.163 nan 8.230 nan 0.000 0.479 206 Q N 0.771 120.601 119.800 0.050 0.000 2.442 206 Q HA 0.341 4.690 4.340 0.015 0.000 0.244 206 Q C 0.396 176.439 176.000 0.071 0.000 1.302 206 Q CA 0.731 56.584 55.803 0.082 0.000 0.889 206 Q CB 0.193 28.962 28.738 0.051 0.000 1.578 206 Q HN 0.514 nan 8.270 nan 0.000 0.526 207 A N 2.128 124.990 122.820 0.070 0.000 3.518 207 A HA -0.190 4.139 4.320 0.015 0.000 0.197 207 A C 1.369 178.947 177.584 -0.011 0.000 1.324 207 A CA 0.549 52.596 52.037 0.016 0.000 1.222 207 A CB -0.553 18.451 19.000 0.006 0.000 0.894 207 A HN 0.481 nan 8.150 nan 0.000 0.411 208 Q N 0.440 120.251 119.800 0.017 0.000 2.230 208 Q HA -0.083 4.266 4.340 0.015 0.000 0.202 208 Q C 1.647 177.647 176.000 0.000 0.000 0.963 208 Q CA 1.967 57.773 55.803 0.006 0.000 0.866 208 Q CB -0.771 28.004 28.738 0.063 0.000 0.931 208 Q HN 0.873 nan 8.270 nan 0.000 0.452 209 H N 0.747 119.785 119.070 -0.053 0.000 2.387 209 H HA -0.140 4.426 4.556 0.016 0.000 0.299 209 H C 0.477 175.756 175.328 -0.082 0.000 1.099 209 H CA 1.838 57.840 56.048 -0.078 0.000 1.315 209 H CB 0.240 29.973 29.762 -0.048 0.000 1.380 209 H HN 0.451 nan 8.280 nan 0.000 0.513 210 D N 0.931 121.128 120.400 -0.339 0.000 2.144 210 D HA -0.133 4.516 4.640 0.015 0.000 0.200 210 D C 2.404 178.550 176.300 -0.257 0.000 0.978 210 D CA 0.692 54.479 54.000 -0.356 0.000 0.833 210 D CB -0.508 40.201 40.800 -0.153 0.000 0.961 210 D HN 0.385 nan 8.370 nan 0.000 0.470 211 L N 0.003 121.102 121.223 -0.206 0.000 2.027 211 L HA -0.137 4.212 4.340 0.015 0.000 0.206 211 L C 1.929 178.708 176.870 -0.152 0.000 1.074 211 L CA 1.081 55.808 54.840 -0.189 0.000 0.745 211 L CB -0.257 41.623 42.059 -0.298 0.000 0.898 211 L HN -0.077 nan 8.230 nan 0.000 0.433 212 L N 0.438 121.500 121.223 -0.269 0.000 1.971 212 L HA -0.243 4.106 4.340 0.015 0.000 0.215 212 L C 2.787 179.576 176.870 -0.136 0.000 1.072 212 L CA 2.270 57.010 54.840 -0.167 0.000 0.758 212 L CB -1.715 40.158 42.059 -0.311 0.000 0.889 212 L HN 0.439 nan 8.230 nan 0.000 0.433 213 A N -1.425 121.218 122.820 -0.295 0.000 1.933 213 A HA -0.229 4.100 4.320 0.015 0.000 0.218 213 A C 2.225 179.681 177.584 -0.214 0.000 1.175 213 A CA 1.522 53.384 52.037 -0.292 0.000 0.628 213 A CB -0.551 18.141 19.000 -0.513 0.000 0.814 213 A HN 0.445 nan 8.150 nan 0.000 0.444 214 E N -0.534 119.551 120.200 -0.191 0.000 2.114 214 E HA -0.215 4.144 4.350 0.015 0.000 0.199 214 E C 1.653 178.089 176.600 -0.275 0.000 1.008 214 E CA 1.876 58.175 56.400 -0.168 0.000 0.810 214 E CB 0.108 29.747 29.700 -0.101 0.000 0.739 214 E HN 0.429 nan 8.360 nan 0.000 0.456 215 K N -1.340 118.828 120.400 -0.387 0.000 2.511 215 K HA 0.139 4.467 4.320 0.015 0.000 0.206 215 K C 0.084 176.171 176.600 -0.855 0.000 1.333 215 K CA 0.085 55.812 56.287 -0.933 0.000 0.957 215 K CB 0.890 32.366 32.500 -1.705 0.000 1.172 215 K HN 0.004 nan 8.250 nan 0.000 0.547 216 Q N 1.755 121.336 119.800 -0.365 0.000 2.508 216 Q HA 0.225 4.574 4.340 0.015 0.000 0.247 216 Q C -2.288 173.675 176.000 -0.061 0.000 1.047 216 Q CA -1.885 53.851 55.803 -0.110 0.000 0.783 216 Q CB 1.673 30.483 28.738 0.120 0.000 1.172 216 Q HN -0.184 nan 8.270 nan 0.000 0.515 217 P HA -0.227 nan 4.420 nan 0.000 0.218 217 P C 0.875 178.170 177.300 -0.008 0.000 1.146 217 P CA 1.557 64.635 63.100 -0.037 0.000 0.813 217 P CB 0.271 31.954 31.700 -0.029 0.000 0.778 218 S N -1.002 114.705 115.700 0.011 0.000 2.481 218 S HA -0.057 4.422 4.470 0.015 0.000 0.231 218 S C 1.236 175.844 174.600 0.012 0.000 0.996 218 S CA 0.501 58.712 58.200 0.019 0.000 0.942 218 S CB -1.123 62.099 63.200 0.037 0.000 0.768 218 S HN 0.109 nan 8.310 nan 0.000 0.520 219 L N -1.141 120.077 121.223 -0.007 0.000 4.496 219 L HA -0.203 4.146 4.340 0.015 0.000 0.419 219 L C 0.223 177.055 176.870 -0.063 0.000 1.139 219 L CA 0.386 55.220 54.840 -0.010 0.000 0.975 219 L CB -2.526 39.571 42.059 0.064 0.000 2.099 219 L HN 0.646 nan 8.230 nan 0.000 0.818 220 A N -0.584 122.192 122.820 -0.073 0.000 2.393 220 A HA 0.783 5.112 4.320 0.015 0.000 0.306 220 A C -0.433 177.121 177.584 -0.050 0.000 1.050 220 A CA -0.437 51.570 52.037 -0.050 0.000 0.724 220 A CB 0.867 19.901 19.000 0.056 0.000 1.248 220 A HN 0.054 nan 8.150 nan 0.000 0.424 221 F N 1.135 121.168 119.950 0.137 0.000 2.450 221 F HA 0.335 4.870 4.527 0.014 0.000 0.339 221 F C 0.933 176.826 175.800 0.155 0.000 1.146 221 F CA 0.134 58.233 58.000 0.165 0.000 1.267 221 F CB 0.887 39.958 39.000 0.118 0.000 1.178 221 F HN 0.295 nan 8.300 nan 0.000 0.585 222 V N 1.540 121.688 119.914 0.389 0.000 2.686 222 V HA 0.187 4.316 4.120 0.015 0.000 0.295 222 V C 0.378 176.568 176.094 0.159 0.000 1.055 222 V CA -0.547 61.934 62.300 0.302 0.000 1.050 222 V CB 1.236 33.228 31.823 0.281 0.000 0.984 222 V HN 0.898 nan 8.190 nan 0.000 0.482 223 T N 2.423 116.914 114.554 -0.105 0.000 2.934 223 T HA 0.392 4.751 4.350 0.015 0.000 0.283 223 T C -1.927 172.734 174.700 -0.066 0.000 1.005 223 T CA -1.958 60.016 62.100 -0.210 0.000 1.041 223 T CB 1.713 70.288 68.868 -0.488 0.000 1.042 223 T HN 0.401 nan 8.240 nan 0.000 0.505 224 P HA -0.088 nan 4.420 nan 0.000 0.215 224 P C 1.483 178.801 177.300 0.030 0.000 1.153 224 P CA 0.985 64.095 63.100 0.016 0.000 0.853 224 P CB 0.113 31.817 31.700 0.007 0.000 0.788 225 E N -1.199 119.001 120.200 0.000 0.000 2.070 225 E HA -0.294 4.065 4.350 0.015 0.000 0.197 225 E C 1.934 178.619 176.600 0.142 0.000 1.004 225 E CA 1.253 57.682 56.400 0.048 0.000 0.805 225 E CB -0.346 29.375 29.700 0.035 0.000 0.744 225 E HN 0.273 nan 8.360 nan 0.000 0.451 226 H N 0.400 119.506 119.070 0.060 0.000 2.357 226 H HA -0.173 4.392 4.556 0.014 0.000 0.296 226 H C 2.229 177.597 175.328 0.067 0.000 1.108 226 H CA 1.514 57.599 56.048 0.062 0.000 1.273 226 H CB -0.514 29.289 29.762 0.068 0.000 1.367 226 H HN 0.241 nan 8.280 nan 0.000 0.498 227 L N -0.786 120.563 121.223 0.210 0.000 2.056 227 L HA -0.053 4.296 4.340 0.015 0.000 0.207 227 L C 2.775 179.715 176.870 0.116 0.000 1.078 227 L CA 1.157 56.084 54.840 0.146 0.000 0.749 227 L CB -0.702 41.426 42.059 0.115 0.000 0.901 227 L HN 0.329 nan 8.230 nan 0.000 0.433 228 G N -0.594 108.265 108.800 0.098 0.000 2.422 228 G HA2 -0.198 3.771 3.960 0.015 0.000 0.218 228 G HA3 -0.198 3.771 3.960 0.015 0.000 0.218 228 G C 1.433 176.386 174.900 0.089 0.000 1.146 228 G CA 0.303 45.448 45.100 0.074 0.000 0.769 228 G HN 0.306 nan 8.290 nan 0.000 0.547 229 E N 0.264 120.530 120.200 0.110 0.000 2.110 229 E HA -0.073 4.286 4.350 0.015 0.000 0.193 229 E C 2.476 179.172 176.600 0.159 0.000 0.988 229 E CA 0.369 56.842 56.400 0.122 0.000 0.804 229 E CB -0.318 29.453 29.700 0.118 0.000 0.745 229 E HN 0.415 nan 8.360 nan 0.000 0.458 230 L N 0.924 122.241 121.223 0.156 0.000 2.046 230 L HA -0.170 4.179 4.340 0.015 0.000 0.208 230 L C 2.462 179.456 176.870 0.206 0.000 1.077 230 L CA 0.923 55.884 54.840 0.201 0.000 0.747 230 L CB -0.156 42.012 42.059 0.182 0.000 0.896 230 L HN -0.010 nan 8.230 nan 0.000 0.432 231 V N 0.049 120.044 119.914 0.134 0.000 2.332 231 V HA -0.353 3.776 4.120 0.015 0.000 0.248 231 V C 2.440 178.594 176.094 0.099 0.000 1.055 231 V CA 1.692 64.048 62.300 0.093 0.000 1.038 231 V CB -0.404 31.452 31.823 0.054 0.000 0.651 231 V HN 0.411 nan 8.190 nan 0.000 0.450 232 L N -1.035 120.254 121.223 0.111 0.000 1.989 232 L HA -0.240 4.108 4.340 0.015 0.000 0.211 232 L C 2.411 179.352 176.870 0.120 0.000 1.071 232 L CA 2.406 57.304 54.840 0.097 0.000 0.749 232 L CB -0.491 41.620 42.059 0.088 0.000 0.890 232 L HN 0.397 nan 8.230 nan 0.000 0.431 233 F N 0.600 120.588 119.950 0.063 0.000 2.085 233 F HA -0.340 4.196 4.527 0.015 0.000 0.299 233 F C 2.238 178.075 175.800 0.062 0.000 1.096 233 F CA 1.945 59.993 58.000 0.080 0.000 1.227 233 F CB -0.294 38.778 39.000 0.121 0.000 0.983 233 F HN -0.012 nan 8.300 nan 0.000 0.482 234 L N -0.957 120.351 121.223 0.142 0.000 2.265 234 L HA -0.278 4.071 4.340 0.015 0.000 0.215 234 L C 2.345 179.140 176.870 -0.126 0.000 1.117 234 L CA 0.859 55.675 54.840 -0.040 0.000 0.782 234 L CB -0.839 41.192 42.059 -0.047 0.000 0.914 234 L HN 0.326 nan 8.230 nan 0.000 0.441 235 C N -0.901 118.371 119.300 -0.046 0.000 2.514 235 C HA 0.030 4.499 4.460 0.015 0.000 0.271 235 C C 1.969 177.011 174.990 0.087 0.000 1.399 235 C CA -0.010 59.043 59.018 0.058 0.000 1.765 235 C CB -0.843 26.969 27.740 0.121 0.000 1.893 235 C HN 0.584 nan 8.230 nan 0.000 0.531 236 S N 0.750 116.391 115.700 -0.098 0.000 2.634 236 S HA 0.184 4.663 4.470 0.015 0.000 0.261 236 S C 0.874 175.405 174.600 -0.115 0.000 1.271 236 S CA -0.054 58.075 58.200 -0.118 0.000 0.985 236 S CB 0.567 63.619 63.200 -0.246 0.000 0.968 236 S HN 0.304 nan 8.310 nan 0.000 0.568 237 E N 0.618 120.777 120.200 -0.069 0.000 2.268 237 E HA -0.014 4.345 4.350 0.015 0.000 0.195 237 E C 2.113 178.653 176.600 -0.101 0.000 0.995 237 E CA 1.159 57.540 56.400 -0.033 0.000 0.836 237 E CB -0.855 28.849 29.700 0.006 0.000 0.763 237 E HN 0.778 nan 8.360 nan 0.000 0.491 238 A N 0.471 123.166 122.820 -0.209 0.000 2.121 238 A HA -0.014 4.315 4.320 0.015 0.000 0.218 238 A C 2.235 179.632 177.584 -0.311 0.000 1.154 238 A CA 1.375 53.281 52.037 -0.217 0.000 0.679 238 A CB -0.508 18.367 19.000 -0.208 0.000 0.795 238 A HN 0.273 nan 8.150 nan 0.000 0.458 239 G N -0.163 108.366 108.800 -0.450 0.000 2.813 239 G HA2 0.034 4.002 3.960 0.015 0.000 0.209 239 G HA3 0.034 4.002 3.960 0.015 0.000 0.209 239 G C 1.648 176.460 174.900 -0.147 0.000 1.150 239 G CA 1.032 45.960 45.100 -0.287 0.000 0.785 239 G HN 0.730 nan 8.290 nan 0.000 0.535 240 S N 0.258 115.895 115.700 -0.105 0.000 2.402 240 S HA -0.147 4.332 4.470 0.015 0.000 0.233 240 S C 1.753 176.313 174.600 -0.067 0.000 1.030 240 S CA 1.185 59.338 58.200 -0.079 0.000 1.003 240 S CB -0.081 63.099 63.200 -0.032 0.000 0.813 240 S HN 0.300 nan 8.310 nan 0.000 0.477 241 Q N 0.581 120.364 119.800 -0.028 0.000 2.179 241 Q HA 0.394 4.743 4.340 0.015 0.000 0.213 241 Q C -0.507 175.493 176.000 -0.000 0.000 0.833 241 Q CA -0.062 55.734 55.803 -0.012 0.000 0.990 241 Q CB 0.812 29.560 28.738 0.017 0.000 1.132 241 Q HN 0.452 nan 8.270 nan 0.000 0.493 242 V N 2.480 122.379 119.914 -0.025 0.000 2.397 242 V HA 0.204 4.333 4.120 0.015 0.000 0.262 242 V C 0.303 176.302 176.094 -0.158 0.000 1.047 242 V CA 0.266 62.516 62.300 -0.084 0.000 1.003 242 V CB -0.119 31.579 31.823 -0.208 0.000 1.037 242 V HN 0.100 nan 8.190 nan 0.000 0.480 243 R N 3.247 123.675 120.500 -0.120 0.000 2.533 243 R HA 0.541 4.890 4.340 0.015 0.000 0.288 243 R C 0.846 177.081 176.300 -0.108 0.000 1.039 243 R CA -0.280 55.745 56.100 -0.124 0.000 0.909 243 R CB 1.942 32.190 30.300 -0.087 0.000 1.195 243 R HN 0.857 nan 8.270 nan 0.000 0.438 244 G N 1.253 109.978 108.800 -0.125 0.000 2.187 244 G HA2 -0.322 3.647 3.960 0.015 0.000 0.261 244 G HA3 -0.322 3.647 3.960 0.015 0.000 0.261 244 G C 0.112 174.955 174.900 -0.095 0.000 1.000 244 G CA 0.506 45.547 45.100 -0.098 0.000 0.718 244 G HN 0.785 nan 8.290 nan 0.000 0.519 245 A N -0.563 122.165 122.820 -0.152 0.000 2.293 245 A HA 0.949 5.278 4.320 0.015 0.000 0.302 245 A C 0.519 178.009 177.584 -0.157 0.000 1.119 245 A CA 0.504 52.456 52.037 -0.141 0.000 0.823 245 A CB 1.397 20.230 19.000 -0.278 0.000 1.097 245 A HN 2.055 nan 8.150 nan 0.000 0.491 246 A N 1.519 124.339 122.820 -0.001 0.000 2.646 246 A HA 0.549 4.878 4.320 0.015 0.000 0.312 246 A C -1.430 176.280 177.584 0.209 0.000 1.245 246 A CA -0.329 51.719 52.037 0.018 0.000 0.755 246 A CB 0.145 19.130 19.000 -0.026 0.000 1.132 246 A HN 0.659 nan 8.150 nan 0.000 0.458 247 W N 3.139 124.406 121.300 -0.054 0.000 2.361 247 W HA 0.369 5.029 4.660 -0.000 0.000 0.309 247 W C -0.069 176.411 176.519 -0.064 0.000 1.122 247 W CA -1.307 56.007 57.345 -0.053 0.000 1.208 247 W CB 0.823 30.261 29.460 -0.036 0.000 1.246 247 W HN 0.734 nan 8.180 nan 0.000 0.490 248 N N 1.827 120.585 118.700 0.096 0.000 2.426 248 N HA 0.374 5.123 4.740 0.015 0.000 0.275 248 N C -1.242 174.269 175.510 0.002 0.000 1.019 248 N CA -0.500 52.554 53.050 0.007 0.000 0.941 248 N CB 1.945 40.405 38.487 -0.046 0.000 1.123 248 N HN 0.080 nan 8.380 nan 0.000 0.486 249 V N 2.338 122.262 119.914 0.017 0.000 2.289 249 V HA 0.214 4.343 4.120 0.015 0.000 0.272 249 V C -0.424 175.700 176.094 0.051 0.000 1.026 249 V CA -0.546 61.774 62.300 0.034 0.000 0.807 249 V CB 0.488 32.354 31.823 0.073 0.000 1.044 249 V HN 0.903 nan 8.190 nan 0.000 0.443 250 D N 2.213 122.647 120.400 0.057 0.000 2.615 250 D HA 0.163 4.812 4.640 0.015 0.000 0.274 250 D C 1.216 177.611 176.300 0.158 0.000 1.512 250 D CA 0.335 54.390 54.000 0.092 0.000 0.803 250 D CB 0.226 41.038 40.800 0.022 0.000 1.182 250 D HN 0.681 nan 8.370 nan 0.000 0.473 251 G N 0.234 109.104 108.800 0.117 0.000 2.180 251 G HA2 -0.052 3.917 3.960 0.015 0.000 0.263 251 G HA3 -0.052 3.917 3.960 0.015 0.000 0.263 251 G C 1.230 176.180 174.900 0.084 0.000 0.989 251 G CA 0.856 46.018 45.100 0.105 0.000 0.692 251 G HN 1.561 nan 8.290 nan 0.000 0.526 252 G N -2.387 106.466 108.800 0.089 0.000 2.168 252 G HA2 -0.245 3.724 3.960 0.015 0.000 0.197 252 G HA3 -0.245 3.724 3.960 0.015 0.000 0.197 252 G C 1.090 176.056 174.900 0.109 0.000 0.997 252 G CA 0.814 45.953 45.100 0.065 0.000 0.658 252 G HN 1.040 nan 8.290 nan 0.000 0.513 253 W N 1.205 122.463 121.300 -0.070 0.000 2.333 253 W HA 0.008 4.670 4.660 0.004 0.000 0.316 253 W C 1.965 178.430 176.519 -0.089 0.000 1.215 253 W CA 2.018 59.303 57.345 -0.100 0.000 1.278 253 W CB -0.640 28.718 29.460 -0.169 0.000 1.154 253 W HN 0.289 nan 8.180 nan 0.000 0.486 254 L N 0.868 122.240 121.223 0.248 0.000 2.552 254 L HA 0.003 4.352 4.340 0.015 0.000 0.227 254 L C 2.515 179.427 176.870 0.071 0.000 1.146 254 L CA 0.636 55.554 54.840 0.131 0.000 0.858 254 L CB -1.188 40.887 42.059 0.027 0.000 0.969 254 L HN -0.089 nan 8.230 nan 0.000 0.451 255 A N 0.227 123.081 122.820 0.057 0.000 2.066 255 A HA -0.074 4.255 4.320 0.015 0.000 0.218 255 A C 1.236 178.832 177.584 0.019 0.000 1.157 255 A CA 0.549 52.599 52.037 0.023 0.000 0.670 255 A CB -0.175 18.832 19.000 0.012 0.000 0.804 255 A HN 0.571 nan 8.150 nan 0.000 0.453 256 Q N 0.000 119.816 119.800 0.026 0.000 2.315 256 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 256 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 256 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481