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 1qgi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPDDNFSPE TLQFLRNNTG LDGEQWNNIM KLINKPEQDD LNWIKYYGYc DATA SEQUENCE EDIEDERGYT IGLFGATTGG SRDTHPDGPD LFKAYDAAKG ASNPSADGAL DATA SEQUENCE KRLGINGKMK GSILEIKDSE KVFcGKIKKL QNDAAWRKAM WETFYNVYIR DATA SEQUENCE YSVEQARQRG FTSAVTIGSF VDTALNQGAT GGSDTLQGLL ARSGSSSNEK DATA SEQUENCE TFMKNFHAKR TLVVDTNKYN KPPNGKNRVK QWDTLVDMGK MNLKNVDSEI DATA SEQUENCE AQVTDWEMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 S N 1.067 116.820 115.700 0.089 0.000 3.477 2 S HA -0.082 4.388 4.470 -0.001 0.000 0.426 2 S C -1.409 173.279 174.600 0.146 0.000 0.874 2 S CA 0.817 59.077 58.200 0.099 0.000 1.341 2 S CB -0.532 62.714 63.200 0.076 0.000 0.917 2 S HN 0.405 nan 8.310 nan 0.000 0.607 3 P HA -0.098 nan 4.420 nan 0.000 0.217 3 P C 1.151 178.702 177.300 0.420 0.000 1.148 3 P CA 1.187 64.482 63.100 0.325 0.000 0.828 3 P CB 0.071 31.979 31.700 0.346 0.000 0.783 4 D N -0.566 120.002 120.400 0.281 0.000 2.158 4 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 4 D C 1.320 177.812 176.300 0.320 0.000 0.995 4 D CA 1.142 55.303 54.000 0.268 0.000 0.846 4 D CB -0.809 40.064 40.800 0.123 0.000 0.941 4 D HN 0.221 nan 8.370 nan 0.000 0.456 5 D N 0.098 120.630 120.400 0.220 0.000 2.350 5 D HA -0.067 4.572 4.640 -0.001 0.000 0.216 5 D C 1.124 177.517 176.300 0.156 0.000 0.968 5 D CA 0.379 54.473 54.000 0.158 0.000 0.894 5 D CB -0.228 40.627 40.800 0.092 0.000 0.909 5 D HN 0.152 nan 8.370 nan 0.000 0.520 6 N N -0.520 118.305 118.700 0.209 0.000 2.461 6 N HA 0.038 4.777 4.740 -0.001 0.000 0.188 6 N C 0.287 175.807 175.510 0.018 0.000 1.134 6 N CA 0.225 53.274 53.050 -0.001 0.000 0.878 6 N CB 0.267 38.669 38.487 -0.141 0.000 0.972 6 N HN 0.161 nan 8.380 nan 0.000 0.456 7 F N -0.692 119.419 119.950 0.268 0.000 3.168 7 F HA 0.495 5.022 4.527 -0.001 0.000 0.237 7 F C 0.773 176.642 175.800 0.114 0.000 1.560 7 F CA -0.793 57.353 58.000 0.244 0.000 0.948 7 F CB -0.141 38.913 39.000 0.090 0.000 1.885 7 F HN -0.247 nan 8.300 nan 0.000 0.360 8 S N -0.800 115.099 115.700 0.332 0.000 2.547 8 S HA 0.453 4.923 4.470 -0.001 0.000 0.270 8 S C -2.737 171.930 174.600 0.112 0.000 1.150 8 S CA -1.151 57.148 58.200 0.165 0.000 0.850 8 S CB 1.569 64.842 63.200 0.122 0.000 1.118 8 S HN 0.064 nan 8.310 nan 0.000 0.461 9 P HA -0.108 nan 4.420 nan 0.000 0.215 9 P C 0.951 178.266 177.300 0.025 0.000 1.157 9 P CA 1.618 64.741 63.100 0.038 0.000 0.874 9 P CB 0.048 31.768 31.700 0.033 0.000 0.790 10 E N -1.387 118.834 120.200 0.035 0.000 2.106 10 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 10 E C 2.015 178.641 176.600 0.043 0.000 0.984 10 E CA 1.465 57.885 56.400 0.032 0.000 0.806 10 E CB -1.408 28.307 29.700 0.025 0.000 0.750 10 E HN 0.215 nan 8.360 nan 0.000 0.458 11 T N 0.913 115.496 114.554 0.049 0.000 2.746 11 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 11 T C 1.837 176.511 174.700 -0.043 0.000 1.039 11 T CA 0.875 63.005 62.100 0.049 0.000 1.142 11 T CB -0.239 68.703 68.868 0.123 0.000 0.866 11 T HN 0.069 nan 8.240 nan 0.000 0.444 12 L N 0.734 121.890 121.223 -0.112 0.000 2.083 12 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 12 L C 3.038 179.826 176.870 -0.135 0.000 1.083 12 L CA 0.993 55.690 54.840 -0.239 0.000 0.752 12 L CB -0.501 41.421 42.059 -0.228 0.000 0.899 12 L HN 0.185 nan 8.230 nan 0.000 0.433 13 Q N -0.615 119.154 119.800 -0.052 0.000 2.050 13 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 13 Q C 2.152 178.133 176.000 -0.031 0.000 0.980 13 Q CA 1.782 57.566 55.803 -0.033 0.000 0.840 13 Q CB -0.561 28.178 28.738 0.002 0.000 0.898 13 Q HN 0.430 nan 8.270 nan 0.000 0.424 14 F N 1.246 121.109 119.950 -0.145 0.000 2.095 14 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 14 F C 2.056 177.710 175.800 -0.242 0.000 1.104 14 F CA 1.219 59.111 58.000 -0.182 0.000 1.232 14 F CB -0.272 38.629 39.000 -0.166 0.000 0.987 14 F HN -0.030 nan 8.300 nan 0.000 0.475 15 L N -0.125 120.970 121.223 -0.214 0.000 2.056 15 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 15 L C 2.785 179.533 176.870 -0.203 0.000 1.078 15 L CA 1.413 56.053 54.840 -0.332 0.000 0.749 15 L CB -0.724 41.048 42.059 -0.479 0.000 0.901 15 L HN 0.119 nan 8.230 nan 0.000 0.433 16 R N 0.571 120.975 120.500 -0.160 0.000 2.066 16 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 16 R C 2.039 178.265 176.300 -0.123 0.000 1.131 16 R CA 2.024 58.064 56.100 -0.100 0.000 0.955 16 R CB -0.259 29.989 30.300 -0.088 0.000 0.851 16 R HN 0.310 nan 8.270 nan 0.000 0.432 17 N N 0.540 119.136 118.700 -0.173 0.000 2.244 17 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 17 N C 1.083 176.463 175.510 -0.215 0.000 1.016 17 N CA 1.408 54.355 53.050 -0.172 0.000 0.866 17 N CB -0.014 38.374 38.487 -0.165 0.000 0.980 17 N HN 0.252 nan 8.380 nan 0.000 0.430 18 N N -1.731 116.756 118.700 -0.355 0.000 2.356 18 N HA 0.011 4.750 4.740 -0.001 0.000 0.178 18 N C 0.834 176.280 175.510 -0.107 0.000 1.075 18 N CA 1.234 54.083 53.050 -0.335 0.000 0.889 18 N CB 0.499 38.499 38.487 -0.811 0.000 0.999 18 N HN 0.471 nan 8.380 nan 0.000 0.464 19 T N -4.407 110.114 114.554 -0.054 0.000 2.958 19 T HA 0.286 4.635 4.350 -0.001 0.000 0.256 19 T C 1.317 176.047 174.700 0.050 0.000 0.983 19 T CA 0.727 62.886 62.100 0.098 0.000 0.924 19 T CB 0.694 69.767 68.868 0.341 0.000 1.136 19 T HN 0.129 nan 8.240 nan 0.000 0.506 20 G N 1.667 110.468 108.800 0.001 0.000 2.168 20 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.263 20 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.263 20 G C -0.104 174.784 174.900 -0.019 0.000 0.977 20 G CA 0.570 45.657 45.100 -0.021 0.000 0.659 20 G HN 0.681 nan 8.290 nan 0.000 0.533 21 L N 0.838 122.077 121.223 0.027 0.000 2.334 21 L HA 0.631 4.971 4.340 -0.001 0.000 0.272 21 L C 0.488 177.382 176.870 0.039 0.000 1.020 21 L CA -0.997 53.829 54.840 -0.024 0.000 0.812 21 L CB 1.284 43.215 42.059 -0.214 0.000 1.264 21 L HN 0.316 nan 8.230 nan 0.000 0.439 22 D N 0.600 120.990 120.400 -0.017 0.000 2.539 22 D HA 0.203 4.843 4.640 -0.001 0.000 0.276 22 D C 1.115 177.391 176.300 -0.040 0.000 1.206 22 D CA -0.249 53.731 54.000 -0.034 0.000 1.081 22 D CB 0.701 41.477 40.800 -0.040 0.000 1.142 22 D HN 0.505 nan 8.370 nan 0.000 0.595 23 G N -0.953 107.774 108.800 -0.121 0.000 2.418 23 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.217 23 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.217 23 G C 1.237 176.224 174.900 0.145 0.000 1.158 23 G CA 1.024 46.035 45.100 -0.150 0.000 0.771 23 G HN 0.703 nan 8.290 nan 0.000 0.545 24 E N 0.114 120.380 120.200 0.110 0.000 2.072 24 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 24 E C 2.514 179.192 176.600 0.131 0.000 0.985 24 E CA 1.113 57.598 56.400 0.143 0.000 0.801 24 E CB -0.143 29.606 29.700 0.081 0.000 0.750 24 E HN 0.589 nan 8.360 nan 0.000 0.452 25 Q N -0.586 119.241 119.800 0.045 0.000 2.050 25 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 25 Q C 1.871 177.839 176.000 -0.054 0.000 0.980 25 Q CA 1.778 57.550 55.803 -0.051 0.000 0.840 25 Q CB -0.255 28.387 28.738 -0.161 0.000 0.898 25 Q HN 0.444 nan 8.270 nan 0.000 0.424 26 W N 0.974 122.324 121.300 0.083 0.000 2.402 26 W HA -0.136 4.523 4.660 -0.002 0.000 0.286 26 W C 2.112 178.807 176.519 0.293 0.000 1.221 26 W CA 0.890 58.333 57.345 0.165 0.000 1.257 26 W CB -0.130 29.375 29.460 0.075 0.000 1.120 26 W HN 0.235 nan 8.180 nan 0.000 0.551 27 N N 0.385 119.458 118.700 0.622 0.000 2.120 27 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 27 N C 1.400 177.124 175.510 0.357 0.000 1.024 27 N CA 1.688 55.108 53.050 0.617 0.000 0.852 27 N CB -0.504 38.359 38.487 0.626 0.000 1.003 27 N HN -0.052 nan 8.380 nan 0.000 0.424 28 N N 0.279 119.118 118.700 0.231 0.000 2.188 28 N HA -0.035 4.705 4.740 -0.001 0.000 0.184 28 N C 1.725 177.281 175.510 0.077 0.000 1.018 28 N CA 0.685 53.807 53.050 0.121 0.000 0.858 28 N CB -0.197 38.325 38.487 0.058 0.000 0.989 28 N HN 0.379 nan 8.380 nan 0.000 0.426 29 I N 0.646 121.277 120.570 0.102 0.000 2.179 29 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 29 I C 2.032 178.264 176.117 0.192 0.000 1.088 29 I CA 0.905 62.315 61.300 0.184 0.000 1.357 29 I CB -0.124 37.910 38.000 0.056 0.000 1.051 29 I HN 0.077 nan 8.210 nan 0.000 0.409 30 M N 0.342 119.981 119.600 0.064 0.000 2.213 30 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 30 M C 2.165 178.365 176.300 -0.167 0.000 1.062 30 M CA 1.679 56.821 55.300 -0.263 0.000 1.105 30 M CB -0.984 30.852 32.600 -1.274 0.000 1.385 30 M HN 0.173 nan 8.290 nan 0.000 0.417 31 K N 0.033 120.436 120.400 0.005 0.000 2.057 31 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 31 K C 2.038 178.659 176.600 0.036 0.000 1.049 31 K CA 1.040 57.397 56.287 0.117 0.000 0.931 31 K CB -0.258 32.329 32.500 0.146 0.000 0.714 31 K HN 0.285 nan 8.250 nan 0.000 0.440 32 L N 0.700 121.915 121.223 -0.014 0.000 2.141 32 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 32 L C 2.268 179.198 176.870 0.099 0.000 1.094 32 L CA 1.019 55.804 54.840 -0.091 0.000 0.763 32 L CB -0.272 41.498 42.059 -0.481 0.000 0.908 32 L HN 0.172 nan 8.230 nan 0.000 0.437 33 I N -0.585 120.102 120.570 0.195 0.000 2.406 33 I HA -0.201 3.968 4.170 -0.001 0.000 0.249 33 I C 2.028 178.197 176.117 0.088 0.000 1.122 33 I CA 0.867 62.303 61.300 0.227 0.000 1.431 33 I CB -0.198 37.959 38.000 0.261 0.000 1.087 33 I HN 0.244 nan 8.210 nan 0.000 0.424 34 N N 0.990 119.702 118.700 0.020 0.000 2.309 34 N HA -0.196 4.544 4.740 -0.001 0.000 0.182 34 N C 1.685 177.134 175.510 -0.101 0.000 1.018 34 N CA 0.929 53.934 53.050 -0.075 0.000 0.876 34 N CB 0.013 38.475 38.487 -0.041 0.000 0.972 34 N HN 0.081 nan 8.380 nan 0.000 0.434 35 K N 1.384 121.754 120.400 -0.051 0.000 1.991 35 K HA -0.035 4.284 4.320 -0.001 0.000 0.212 35 K C -1.091 175.438 176.600 -0.119 0.000 1.049 35 K CA 1.630 57.840 56.287 -0.128 0.000 0.932 35 K CB -1.239 31.182 32.500 -0.133 0.000 0.717 35 K HN 0.194 nan 8.250 nan 0.000 0.441 36 P HA -0.056 nan 4.420 nan 0.000 0.229 36 P C 0.474 177.803 177.300 0.048 0.000 1.160 36 P CA 1.036 64.230 63.100 0.156 0.000 0.777 36 P CB 0.307 32.202 31.700 0.325 0.000 0.814 37 E N -0.131 120.053 120.200 -0.027 0.000 2.140 37 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 37 E C 1.672 178.159 176.600 -0.188 0.000 0.973 37 E CA 1.018 57.363 56.400 -0.092 0.000 0.829 37 E CB 0.087 29.711 29.700 -0.125 0.000 0.781 37 E HN 0.334 nan 8.360 nan 0.000 0.466 38 Q N -0.040 119.599 119.800 -0.269 0.000 2.113 38 Q HA 0.047 4.386 4.340 -0.001 0.000 0.225 38 Q C -0.568 175.304 176.000 -0.213 0.000 0.786 38 Q CA 0.026 55.626 55.803 -0.339 0.000 0.989 38 Q CB 1.030 29.287 28.738 -0.802 0.000 1.174 38 Q HN 0.082 nan 8.270 nan 0.000 0.470 39 D N 2.015 122.299 120.400 -0.193 0.000 2.699 39 D HA -0.172 4.467 4.640 -0.001 0.000 0.239 39 D C -1.224 174.991 176.300 -0.143 0.000 1.136 39 D CA 0.993 54.877 54.000 -0.194 0.000 0.668 39 D CB -0.601 40.104 40.800 -0.158 0.000 1.060 39 D HN 0.201 nan 8.370 nan 0.000 0.429 40 D N -0.246 120.074 120.400 -0.133 0.000 2.891 40 D HA 0.171 4.810 4.640 -0.001 0.000 0.224 40 D C 1.116 177.418 176.300 0.004 0.000 1.321 40 D CA -0.609 53.371 54.000 -0.034 0.000 0.929 40 D CB 0.756 41.599 40.800 0.072 0.000 1.551 40 D HN 0.096 nan 8.370 nan 0.000 0.574 41 L N 2.241 123.484 121.223 0.033 0.000 2.376 41 L HA 0.039 4.378 4.340 -0.001 0.000 0.219 41 L C 1.123 178.104 176.870 0.185 0.000 1.133 41 L CA 0.419 55.317 54.840 0.098 0.000 0.816 41 L CB -0.188 41.909 42.059 0.063 0.000 0.933 41 L HN 0.263 nan 8.230 nan 0.000 0.449 42 N N 1.241 120.027 118.700 0.143 0.000 3.050 42 N HA -0.083 4.656 4.740 -0.001 0.000 0.289 42 N C 1.125 176.746 175.510 0.184 0.000 1.209 42 N CA -0.275 52.832 53.050 0.095 0.000 1.154 42 N CB 0.052 38.572 38.487 0.055 0.000 1.444 42 N HN 0.305 nan 8.380 nan 0.000 0.529 43 W N 3.445 124.824 121.300 0.132 0.000 2.421 43 W HA -0.107 4.553 4.660 -0.001 0.000 0.270 43 W C 1.099 177.696 176.519 0.130 0.000 1.233 43 W CA 0.281 57.715 57.345 0.148 0.000 1.226 43 W CB -0.770 28.713 29.460 0.038 0.000 1.121 43 W HN 0.391 nan 8.180 nan 0.000 0.579 44 I N 0.049 120.290 120.570 -0.549 0.000 2.567 44 I HA -0.199 3.971 4.170 -0.001 0.000 0.257 44 I C 2.045 178.144 176.117 -0.030 0.000 1.184 44 I CA 1.321 62.350 61.300 -0.451 0.000 1.451 44 I CB -0.583 37.136 38.000 -0.469 0.000 1.089 44 I HN -0.277 nan 8.210 nan 0.000 0.441 45 K N 1.060 121.433 120.400 -0.045 0.000 2.283 45 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 45 K C 1.433 177.871 176.600 -0.270 0.000 1.048 45 K CA 1.372 57.559 56.287 -0.166 0.000 0.948 45 K CB -0.501 31.821 32.500 -0.296 0.000 0.742 45 K HN 0.524 nan 8.250 nan 0.000 0.458 46 Y N -0.917 119.423 120.300 0.066 0.000 2.490 46 Y HA -0.002 4.548 4.550 -0.001 0.000 0.281 46 Y C 1.613 177.607 175.900 0.156 0.000 1.174 46 Y CA -0.093 58.069 58.100 0.103 0.000 1.295 46 Y CB -0.364 38.093 38.460 -0.005 0.000 1.062 46 Y HN -0.009 nan 8.280 nan 0.000 0.522 47 Y N -0.262 120.182 120.300 0.239 0.000 2.274 47 Y HA -0.090 4.459 4.550 -0.001 0.000 0.290 47 Y C 2.369 178.474 175.900 0.341 0.000 1.145 47 Y CA 1.415 59.676 58.100 0.269 0.000 1.203 47 Y CB -0.520 38.097 38.460 0.262 0.000 0.984 47 Y HN 0.086 nan 8.280 nan 0.000 0.533 48 G N -2.527 106.467 108.800 0.323 0.000 3.434 48 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.258 48 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.258 48 G C -0.384 174.553 174.900 0.061 0.000 1.128 48 G CA -0.276 44.894 45.100 0.117 0.000 0.792 48 G HN 0.230 nan 8.290 nan 0.000 0.539 49 Y N 0.779 121.097 120.300 0.031 0.000 2.620 49 Y HA 0.376 4.925 4.550 -0.001 0.000 0.330 49 Y C -0.087 175.834 175.900 0.036 0.000 1.186 49 Y CA -1.109 57.005 58.100 0.025 0.000 1.467 49 Y CB 0.483 39.044 38.460 0.168 0.000 1.262 49 Y HN 0.068 nan 8.280 nan 0.000 0.550 50 c N 7.676 125.901 118.600 -0.624 0.000 2.752 50 c HA 0.652 5.221 4.570 -0.001 0.000 0.360 50 c C -1.343 172.483 174.090 -0.440 0.000 1.081 50 c CA -0.364 55.689 56.329 -0.460 0.000 1.272 50 c CB 0.483 42.797 42.510 -0.326 0.000 1.754 50 c HN 1.024 nan 8.230 nan 0.000 0.483 51 E N 3.008 123.064 120.200 -0.240 0.000 2.400 51 E HA 0.216 4.566 4.350 -0.001 0.000 0.285 51 E C -2.153 174.531 176.600 0.140 0.000 1.005 51 E CA -0.335 56.038 56.400 -0.045 0.000 0.816 51 E CB 1.626 31.217 29.700 -0.183 0.000 1.220 51 E HN 0.749 nan 8.360 nan 0.000 0.426 52 D N 4.209 124.691 120.400 0.137 0.000 2.396 52 D HA 0.253 4.892 4.640 -0.001 0.000 0.225 52 D C 0.442 176.740 176.300 -0.004 0.000 1.121 52 D CA -0.229 53.746 54.000 -0.041 0.000 0.853 52 D CB 0.631 41.308 40.800 -0.204 0.000 1.043 52 D HN 0.472 nan 8.370 nan 0.000 0.500 53 I N 3.379 123.957 120.570 0.012 0.000 3.752 53 I HA -0.057 4.112 4.170 -0.001 0.000 0.313 53 I C 0.960 177.082 176.117 0.009 0.000 1.304 53 I CA 0.102 61.425 61.300 0.038 0.000 1.171 53 I CB -0.571 37.477 38.000 0.079 0.000 1.038 53 I HN 0.576 nan 8.210 nan 0.000 0.427 54 E N 0.808 120.992 120.200 -0.025 0.000 2.403 54 E HA -0.293 4.056 4.350 -0.001 0.000 0.241 54 E C -0.187 176.401 176.600 -0.020 0.000 1.201 54 E CA 1.097 57.478 56.400 -0.032 0.000 0.721 54 E CB -1.690 28.000 29.700 -0.016 0.000 1.245 54 E HN 0.726 nan 8.360 nan 0.000 0.392 55 D N 0.341 120.730 120.400 -0.018 0.000 2.402 55 D HA 0.062 4.701 4.640 -0.001 0.000 0.216 55 D C 0.079 176.372 176.300 -0.012 0.000 1.128 55 D CA 0.029 54.027 54.000 -0.005 0.000 0.833 55 D CB 0.134 40.944 40.800 0.016 0.000 0.971 55 D HN 0.303 nan 8.370 nan 0.000 0.503 56 E N 0.067 120.246 120.200 -0.034 0.000 2.971 56 E HA -0.238 4.112 4.350 -0.001 0.000 0.278 56 E C 0.366 176.948 176.600 -0.029 0.000 1.009 56 E CA 0.388 56.765 56.400 -0.037 0.000 0.862 56 E CB -1.460 28.227 29.700 -0.022 0.000 1.436 56 E HN 0.570 nan 8.360 nan 0.000 0.434 57 R N -0.287 120.196 120.500 -0.028 0.000 2.472 57 R HA 0.308 4.647 4.340 -0.001 0.000 0.279 57 R C 1.213 177.502 176.300 -0.020 0.000 0.953 57 R CA 0.401 56.499 56.100 -0.003 0.000 1.088 57 R CB 1.091 31.409 30.300 0.030 0.000 1.197 57 R HN 0.289 nan 8.270 nan 0.000 0.536 58 G N 1.053 109.796 108.800 -0.095 0.000 2.498 58 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.245 58 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.245 58 G C -0.816 173.955 174.900 -0.215 0.000 1.204 58 G CA -0.479 44.517 45.100 -0.174 0.000 0.933 58 G HN 0.201 nan 8.290 nan 0.000 0.574 59 Y N 1.279 121.597 120.300 0.031 0.000 2.323 59 Y HA 0.580 5.129 4.550 -0.001 0.000 0.331 59 Y C 1.153 177.115 175.900 0.104 0.000 1.092 59 Y CA 0.196 58.350 58.100 0.091 0.000 1.150 59 Y CB 1.846 40.442 38.460 0.227 0.000 1.200 59 Y HN 0.498 nan 8.280 nan 0.000 0.472 60 T N 5.268 119.955 114.554 0.222 0.000 2.771 60 T HA 0.599 4.948 4.350 -0.001 0.000 0.291 60 T C -0.312 174.452 174.700 0.108 0.000 0.954 60 T CA -0.361 61.837 62.100 0.162 0.000 1.045 60 T CB 0.071 69.055 68.868 0.194 0.000 0.917 60 T HN 0.372 nan 8.240 nan 0.000 0.484 61 I N 1.946 122.575 120.570 0.099 0.000 2.647 61 I HA 0.624 4.793 4.170 -0.001 0.000 0.295 61 I C 0.761 176.880 176.117 0.004 0.000 1.078 61 I CA -0.540 60.801 61.300 0.069 0.000 1.048 61 I CB 2.070 40.143 38.000 0.121 0.000 1.239 61 I HN 0.890 nan 8.210 nan 0.000 0.421 62 G N 3.959 112.840 108.800 0.135 0.000 2.632 62 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.224 62 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.224 62 G C 0.208 175.086 174.900 -0.036 0.000 1.341 62 G CA -0.159 44.952 45.100 0.019 0.000 0.880 62 G HN 0.574 nan 8.290 nan 0.000 0.566 63 L N -0.167 120.918 121.223 -0.230 0.000 2.341 63 L HA 0.266 4.605 4.340 -0.001 0.000 0.214 63 L C 1.999 178.664 176.870 -0.342 0.000 1.115 63 L CA 1.642 56.334 54.840 -0.247 0.000 0.820 63 L CB -0.238 41.631 42.059 -0.317 0.000 0.944 63 L HN 0.577 nan 8.230 nan 0.000 0.452 64 F N -2.286 117.380 119.950 -0.474 0.000 2.764 64 F HA 0.639 5.166 4.527 -0.001 0.000 0.310 64 F C 1.045 176.773 175.800 -0.120 0.000 1.124 64 F CA -0.538 57.183 58.000 -0.465 0.000 1.252 64 F CB -0.432 38.018 39.000 -0.917 0.000 1.010 64 F HN -0.053 nan 8.300 nan 0.000 0.518 65 G N 0.853 109.508 108.800 -0.242 0.000 2.147 65 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.244 65 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.244 65 G C 0.416 175.270 174.900 -0.077 0.000 1.005 65 G CA -0.113 44.950 45.100 -0.062 0.000 0.713 65 G HN 1.054 nan 8.290 nan 0.000 0.515 66 A N 0.044 122.649 122.820 -0.359 0.000 2.498 66 A HA 0.707 5.027 4.320 -0.001 0.000 0.239 66 A C 0.945 178.521 177.584 -0.013 0.000 1.068 66 A CA 1.331 53.254 52.037 -0.189 0.000 0.766 66 A CB 0.326 19.091 19.000 -0.392 0.000 1.003 66 A HN 1.902 nan 8.150 nan 0.000 0.497 67 T N -1.920 112.681 114.554 0.078 0.000 2.924 67 T HA 0.551 4.900 4.350 -0.001 0.000 0.291 67 T C 0.854 175.655 174.700 0.169 0.000 1.045 67 T CA 0.103 62.280 62.100 0.128 0.000 1.015 67 T CB 1.285 70.216 68.868 0.105 0.000 1.103 67 T HN 0.946 nan 8.240 nan 0.000 0.496 68 T N -1.891 112.784 114.554 0.201 0.000 3.067 68 T HA 0.499 4.848 4.350 -0.001 0.000 0.261 68 T C 1.230 175.991 174.700 0.102 0.000 1.110 68 T CA 0.291 62.508 62.100 0.195 0.000 1.113 68 T CB -0.775 68.218 68.868 0.209 0.000 0.917 68 T HN 1.955 nan 8.240 nan 0.000 0.499 69 G N -1.019 107.824 108.800 0.073 0.000 2.674 69 G HA2 0.457 4.417 3.960 -0.001 0.000 0.686 69 G HA3 0.457 4.417 3.960 -0.001 0.000 0.686 69 G C -0.330 174.568 174.900 -0.003 0.000 1.195 69 G CA -0.562 44.560 45.100 0.035 0.000 0.776 69 G HN 1.174 nan 8.290 nan 0.000 0.654 70 G N -0.966 107.829 108.800 -0.009 0.000 2.554 70 G HA2 0.812 4.771 3.960 -0.001 0.000 0.306 70 G HA3 0.812 4.771 3.960 -0.001 0.000 0.306 70 G C 1.200 176.089 174.900 -0.020 0.000 1.320 70 G CA 0.922 46.006 45.100 -0.027 0.000 0.800 70 G HN 2.120 nan 8.290 nan 0.000 0.481 71 S N -0.626 115.060 115.700 -0.023 0.000 2.400 71 S HA -0.144 4.325 4.470 -0.001 0.000 0.232 71 S C 1.783 176.381 174.600 -0.004 0.000 1.025 71 S CA 1.549 59.739 58.200 -0.017 0.000 0.993 71 S CB -0.155 63.035 63.200 -0.018 0.000 0.808 71 S HN 0.523 nan 8.310 nan 0.000 0.478 72 R N 0.680 121.182 120.500 0.003 0.000 2.334 72 R HA 0.315 4.654 4.340 -0.001 0.000 0.216 72 R C -0.450 175.873 176.300 0.038 0.000 0.905 72 R CA 0.357 56.468 56.100 0.019 0.000 1.064 72 R CB 0.259 30.568 30.300 0.015 0.000 1.046 72 R HN 0.286 nan 8.270 nan 0.000 0.508 73 D N 0.159 120.580 120.400 0.035 0.000 2.364 73 D HA 0.023 4.662 4.640 -0.001 0.000 0.251 73 D C 0.180 176.502 176.300 0.037 0.000 1.282 73 D CA -0.079 53.958 54.000 0.061 0.000 0.927 73 D CB 1.164 42.004 40.800 0.066 0.000 1.267 73 D HN 0.050 nan 8.370 nan 0.000 0.531 74 T N -0.813 113.751 114.554 0.016 0.000 3.122 74 T HA 0.150 4.499 4.350 -0.001 0.000 0.250 74 T C 0.521 175.082 174.700 -0.231 0.000 1.067 74 T CA 0.190 62.225 62.100 -0.107 0.000 0.966 74 T CB -0.177 68.588 68.868 -0.172 0.000 1.002 74 T HN 0.284 nan 8.240 nan 0.000 0.542 75 H N 1.829 120.920 119.070 0.035 0.000 2.674 75 H HA 0.344 4.899 4.556 -0.001 0.000 0.235 75 H C -2.532 172.826 175.328 0.050 0.000 1.330 75 H CA -1.556 54.515 56.048 0.038 0.000 1.052 75 H CB 0.603 30.384 29.762 0.031 0.000 1.954 75 H HN 0.342 nan 8.280 nan 0.000 0.566 76 P HA 0.008 nan 4.420 nan 0.000 0.272 76 P C 0.028 177.408 177.300 0.134 0.000 1.240 76 P CA -0.012 63.166 63.100 0.130 0.000 0.791 76 P CB 1.785 33.552 31.700 0.112 0.000 0.978 77 D N 0.440 120.922 120.400 0.136 0.000 2.360 77 D HA 0.033 4.673 4.640 -0.001 0.000 0.210 77 D C 2.081 178.476 176.300 0.157 0.000 1.047 77 D CA 0.481 54.566 54.000 0.143 0.000 0.854 77 D CB -0.354 40.550 40.800 0.172 0.000 0.936 77 D HN 0.545 nan 8.370 nan 0.000 0.514 78 G N 2.492 111.392 108.800 0.167 0.000 2.476 78 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 78 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 78 G C -0.672 174.440 174.900 0.354 0.000 1.164 78 G CA 0.520 45.764 45.100 0.239 0.000 0.768 78 G HN 0.282 nan 8.290 nan 0.000 0.560 79 P HA -0.042 nan 4.420 nan 0.000 0.216 79 P C 1.124 178.582 177.300 0.263 0.000 1.150 79 P CA 1.397 64.673 63.100 0.292 0.000 0.837 79 P CB 0.029 31.832 31.700 0.172 0.000 0.786 80 D N -1.097 119.416 120.400 0.189 0.000 2.144 80 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 80 D C 1.829 178.209 176.300 0.134 0.000 0.984 80 D CA 0.812 54.899 54.000 0.146 0.000 0.834 80 D CB -0.893 39.975 40.800 0.113 0.000 0.955 80 D HN 0.039 nan 8.370 nan 0.000 0.465 81 L N -0.168 121.117 121.223 0.104 0.000 2.017 81 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 81 L C 1.962 178.812 176.870 -0.035 0.000 1.073 81 L CA 1.603 56.410 54.840 -0.055 0.000 0.745 81 L CB -0.807 41.113 42.059 -0.233 0.000 0.894 81 L HN -0.095 nan 8.230 nan 0.000 0.432 82 F N 0.241 120.309 119.950 0.196 0.000 2.186 82 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 82 F C 2.585 178.541 175.800 0.259 0.000 1.090 82 F CA 1.856 60.031 58.000 0.291 0.000 1.307 82 F CB -0.616 38.539 39.000 0.259 0.000 1.019 82 F HN 0.119 nan 8.300 nan 0.000 0.489 83 K N 0.577 121.184 120.400 0.345 0.000 2.057 83 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 83 K C 2.235 178.943 176.600 0.181 0.000 1.049 83 K CA 1.249 57.673 56.287 0.229 0.000 0.931 83 K CB -0.302 32.297 32.500 0.165 0.000 0.714 83 K HN 0.184 nan 8.250 nan 0.000 0.440 84 A N 0.265 123.177 122.820 0.154 0.000 1.933 84 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 84 A C 2.036 179.700 177.584 0.133 0.000 1.175 84 A CA 1.380 53.476 52.037 0.097 0.000 0.628 84 A CB -0.830 18.198 19.000 0.045 0.000 0.814 84 A HN 0.608 nan 8.150 nan 0.000 0.444 85 Y N 0.817 121.171 120.300 0.090 0.000 2.200 85 Y HA -0.179 4.371 4.550 -0.001 0.000 0.290 85 Y C 2.000 177.991 175.900 0.153 0.000 1.137 85 Y CA 1.878 60.074 58.100 0.160 0.000 1.163 85 Y CB -0.411 38.251 38.460 0.336 0.000 0.988 85 Y HN 0.402 nan 8.280 nan 0.000 0.518 86 D N -0.101 120.374 120.400 0.126 0.000 2.117 86 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 86 D C 2.201 178.474 176.300 -0.046 0.000 0.987 86 D CA 1.497 55.503 54.000 0.010 0.000 0.829 86 D CB -0.357 40.516 40.800 0.122 0.000 0.961 86 D HN 0.445 nan 8.370 nan 0.000 0.460 87 A N 0.463 123.284 122.820 0.002 0.000 1.873 87 A HA 0.056 4.375 4.320 -0.001 0.000 0.215 87 A C 2.363 179.919 177.584 -0.047 0.000 1.186 87 A CA 2.126 54.157 52.037 -0.009 0.000 0.616 87 A CB -1.002 18.007 19.000 0.015 0.000 0.823 87 A HN 0.278 nan 8.150 nan 0.000 0.442 88 A N -0.574 122.207 122.820 -0.064 0.000 2.019 88 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 88 A C 1.836 179.345 177.584 -0.125 0.000 1.164 88 A CA 1.615 53.607 52.037 -0.076 0.000 0.644 88 A CB -0.253 18.726 19.000 -0.036 0.000 0.805 88 A HN 0.319 nan 8.150 nan 0.000 0.449 89 K N -1.223 119.045 120.400 -0.221 0.000 2.487 89 K HA 0.153 4.473 4.320 -0.001 0.000 0.192 89 K C 1.086 177.621 176.600 -0.108 0.000 1.027 89 K CA 0.753 56.912 56.287 -0.213 0.000 1.054 89 K CB -0.090 32.200 32.500 -0.351 0.000 0.824 89 K HN 0.795 nan 8.250 nan 0.000 0.510 90 G N 0.805 109.560 108.800 -0.076 0.000 2.159 90 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.227 90 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.227 90 G C 0.259 175.144 174.900 -0.026 0.000 0.986 90 G CA 0.005 45.081 45.100 -0.041 0.000 0.651 90 G HN 0.466 nan 8.290 nan 0.000 0.523 91 A N 0.737 123.542 122.820 -0.026 0.000 2.488 91 A HA 0.643 4.963 4.320 -0.001 0.000 0.249 91 A C 1.707 179.294 177.584 0.004 0.000 1.083 91 A CA 1.261 53.295 52.037 -0.006 0.000 0.768 91 A CB 0.357 19.360 19.000 0.005 0.000 1.017 91 A HN 1.659 nan 8.150 nan 0.000 0.496 92 S N 1.521 117.225 115.700 0.007 0.000 2.436 92 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 92 S C 0.726 175.336 174.600 0.017 0.000 1.014 92 S CA 1.056 59.262 58.200 0.011 0.000 0.950 92 S CB -0.181 63.025 63.200 0.010 0.000 0.784 92 S HN 0.757 nan 8.310 nan 0.000 0.504 93 N N 2.686 121.398 118.700 0.020 0.000 2.844 93 N HA 0.380 5.119 4.740 -0.001 0.000 0.268 93 N C -3.035 172.495 175.510 0.034 0.000 1.574 93 N CA -2.053 51.012 53.050 0.026 0.000 0.838 93 N CB 0.856 39.357 38.487 0.024 0.000 1.177 93 N HN 0.188 nan 8.380 nan 0.000 0.495 94 P HA 0.144 nan 4.420 nan 0.000 0.266 94 P C -0.744 176.598 177.300 0.070 0.000 1.195 94 P CA 0.179 63.311 63.100 0.053 0.000 0.768 94 P CB 0.898 32.628 31.700 0.051 0.000 0.838 95 S N 0.006 115.760 115.700 0.091 0.000 2.567 95 S HA 0.559 5.028 4.470 -0.001 0.000 0.270 95 S C 0.812 175.496 174.600 0.140 0.000 1.152 95 S CA -0.237 58.023 58.200 0.100 0.000 0.835 95 S CB 1.117 64.359 63.200 0.070 0.000 1.115 95 S HN 0.408 nan 8.310 nan 0.000 0.459 96 A N 1.183 124.092 122.820 0.149 0.000 1.908 96 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 96 A C 1.615 179.254 177.584 0.091 0.000 1.181 96 A CA 2.135 54.280 52.037 0.180 0.000 0.627 96 A CB -1.194 17.897 19.000 0.152 0.000 0.818 96 A HN 0.856 nan 8.150 nan 0.000 0.445 97 D N -0.290 120.143 120.400 0.054 0.000 2.117 97 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 97 D C 2.081 178.409 176.300 0.045 0.000 0.987 97 D CA 1.490 55.504 54.000 0.024 0.000 0.829 97 D CB -0.771 40.039 40.800 0.018 0.000 0.961 97 D HN 0.440 nan 8.370 nan 0.000 0.460 98 G N 0.735 109.578 108.800 0.071 0.000 2.418 98 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 98 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 98 G C 1.720 176.691 174.900 0.119 0.000 1.158 98 G CA 1.268 46.414 45.100 0.078 0.000 0.771 98 G HN 0.404 nan 8.290 nan 0.000 0.545 99 A N 0.675 123.610 122.820 0.191 0.000 1.877 99 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 99 A C 2.440 180.165 177.584 0.236 0.000 1.186 99 A CA 1.292 53.531 52.037 0.335 0.000 0.620 99 A CB -0.445 18.893 19.000 0.564 0.000 0.822 99 A HN 0.346 nan 8.150 nan 0.000 0.443 100 L N -0.793 120.478 121.223 0.079 0.000 2.083 100 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 100 L C 2.587 179.472 176.870 0.025 0.000 1.083 100 L CA 1.759 56.588 54.840 -0.018 0.000 0.752 100 L CB -0.495 41.493 42.059 -0.118 0.000 0.899 100 L HN 0.380 nan 8.230 nan 0.000 0.433 101 K N -0.057 120.366 120.400 0.039 0.000 2.026 101 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 101 K C 2.245 178.875 176.600 0.051 0.000 1.048 101 K CA 1.264 57.571 56.287 0.034 0.000 0.929 101 K CB -0.164 32.355 32.500 0.031 0.000 0.713 101 K HN 0.219 nan 8.250 nan 0.000 0.439 102 R N 0.716 121.268 120.500 0.087 0.000 2.105 102 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 102 R C 2.086 178.444 176.300 0.097 0.000 1.135 102 R CA 1.203 57.363 56.100 0.100 0.000 0.967 102 R CB -0.324 30.071 30.300 0.158 0.000 0.861 102 R HN 0.188 nan 8.270 nan 0.000 0.442 103 L N -0.455 120.830 121.223 0.103 0.000 2.554 103 L HA 0.151 4.490 4.340 -0.001 0.000 0.226 103 L C 1.044 177.916 176.870 0.003 0.000 1.137 103 L CA 0.329 55.194 54.840 0.042 0.000 0.863 103 L CB 0.048 42.118 42.059 0.018 0.000 0.985 103 L HN 0.425 nan 8.230 nan 0.000 0.451 104 G N 1.363 110.171 108.800 0.013 0.000 2.221 104 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.265 104 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.265 104 G C 0.108 175.005 174.900 -0.006 0.000 1.041 104 G CA -0.032 45.068 45.100 -0.001 0.000 0.807 104 G HN 0.324 nan 8.290 nan 0.000 0.502 105 I N 0.213 120.782 120.570 -0.002 0.000 2.353 105 I HA 0.184 4.353 4.170 -0.001 0.000 0.293 105 I C 0.400 176.508 176.117 -0.016 0.000 0.992 105 I CA -0.934 60.371 61.300 0.008 0.000 1.268 105 I CB 1.313 39.336 38.000 0.038 0.000 1.387 105 I HN 0.069 nan 8.210 nan 0.000 0.478 106 N N 5.430 124.119 118.700 -0.018 0.000 2.508 106 N HA 0.409 5.148 4.740 -0.001 0.000 0.253 106 N C -0.528 174.944 175.510 -0.063 0.000 1.145 106 N CA 0.089 53.119 53.050 -0.033 0.000 0.973 106 N CB 0.464 38.937 38.487 -0.025 0.000 1.305 106 N HN 0.854 nan 8.380 nan 0.000 0.506 107 G N 1.363 110.118 108.800 -0.076 0.000 2.601 107 G HA2 0.539 4.499 3.960 -0.001 0.000 0.291 107 G HA3 0.539 4.499 3.960 -0.001 0.000 0.291 107 G C -1.507 173.339 174.900 -0.091 0.000 1.456 107 G CA -0.634 44.401 45.100 -0.109 0.000 0.804 107 G HN 0.339 nan 8.290 nan 0.000 0.499 108 K N 0.043 120.391 120.400 -0.087 0.000 2.555 108 K HA 0.461 4.780 4.320 -0.001 0.000 0.279 108 K C -0.883 175.684 176.600 -0.055 0.000 0.986 108 K CA -1.115 55.136 56.287 -0.060 0.000 0.880 108 K CB 2.210 34.686 32.500 -0.039 0.000 1.474 108 K HN 0.324 nan 8.250 nan 0.000 0.433 109 M N 2.163 121.743 119.600 -0.032 0.000 2.146 109 M HA 0.165 4.644 4.480 -0.001 0.000 0.352 109 M C -0.360 175.931 176.300 -0.016 0.000 1.343 109 M CA 0.094 55.384 55.300 -0.016 0.000 1.115 109 M CB 0.255 32.858 32.600 0.006 0.000 1.657 109 M HN 0.424 nan 8.290 nan 0.000 0.471 110 K N 2.878 123.266 120.400 -0.020 0.000 2.473 110 K HA 0.494 4.813 4.320 -0.001 0.000 0.246 110 K C 0.532 177.120 176.600 -0.020 0.000 1.011 110 K CA 0.256 56.531 56.287 -0.021 0.000 0.984 110 K CB 0.490 32.974 32.500 -0.027 0.000 1.250 110 K HN 0.876 nan 8.250 nan 0.000 0.454 111 G N 2.137 110.928 108.800 -0.015 0.000 2.559 111 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.282 111 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.282 111 G C 0.377 175.268 174.900 -0.014 0.000 1.177 111 G CA 0.399 45.488 45.100 -0.019 0.000 0.960 111 G HN 0.849 nan 8.290 nan 0.000 0.540 112 S N -0.305 115.378 115.700 -0.030 0.000 2.593 112 S HA 0.687 5.156 4.470 -0.001 0.000 0.236 112 S C 0.263 174.859 174.600 -0.006 0.000 0.991 112 S CA 0.531 58.719 58.200 -0.019 0.000 0.963 112 S CB 0.537 63.701 63.200 -0.061 0.000 0.865 112 S HN 0.750 nan 8.310 nan 0.000 0.488 113 I N 1.329 121.893 120.570 -0.012 0.000 2.797 113 I HA 0.473 4.642 4.170 -0.001 0.000 0.307 113 I C -0.731 175.384 176.117 -0.004 0.000 1.033 113 I CA -1.261 60.037 61.300 -0.004 0.000 1.071 113 I CB 1.927 39.914 38.000 -0.023 0.000 1.255 113 I HN 0.219 nan 8.210 nan 0.000 0.445 114 L N 4.735 125.957 121.223 -0.001 0.000 2.272 114 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 114 L C -0.058 176.772 176.870 -0.067 0.000 1.032 114 L CA -0.444 54.373 54.840 -0.038 0.000 0.810 114 L CB 1.019 43.052 42.059 -0.043 0.000 1.205 114 L HN 0.515 nan 8.230 nan 0.000 0.422 115 E N 5.241 125.393 120.200 -0.080 0.000 2.055 115 E HA 0.242 4.591 4.350 -0.001 0.000 0.274 115 E C -0.963 175.565 176.600 -0.119 0.000 0.949 115 E CA -0.723 55.627 56.400 -0.083 0.000 0.775 115 E CB 1.025 30.689 29.700 -0.061 0.000 1.097 115 E HN 0.329 nan 8.360 nan 0.000 0.404 116 I N 4.770 125.252 120.570 -0.147 0.000 2.315 116 I HA 0.163 4.333 4.170 -0.001 0.000 0.291 116 I C 1.191 177.241 176.117 -0.111 0.000 1.006 116 I CA -0.219 60.957 61.300 -0.207 0.000 1.265 116 I CB 1.247 39.003 38.000 -0.407 0.000 1.387 116 I HN 0.450 nan 8.210 nan 0.000 0.475 117 K N 2.232 122.579 120.400 -0.090 0.000 2.284 117 K HA 0.067 4.387 4.320 -0.001 0.000 0.198 117 K C 0.046 176.630 176.600 -0.026 0.000 1.048 117 K CA -0.027 56.232 56.287 -0.047 0.000 0.987 117 K CB 0.327 32.804 32.500 -0.039 0.000 0.800 117 K HN 0.568 nan 8.250 nan 0.000 0.486 118 D N 1.763 122.144 120.400 -0.031 0.000 2.368 118 D HA -0.019 4.620 4.640 -0.001 0.000 0.240 118 D C 0.378 176.699 176.300 0.035 0.000 1.169 118 D CA 0.227 54.230 54.000 0.005 0.000 0.906 118 D CB 0.960 41.777 40.800 0.028 0.000 1.187 118 D HN 0.082 nan 8.370 nan 0.000 0.435 119 S N -0.398 115.332 115.700 0.051 0.000 2.608 119 S HA 0.009 4.479 4.470 -0.001 0.000 0.261 119 S C 1.158 175.838 174.600 0.133 0.000 1.314 119 S CA -0.543 57.707 58.200 0.083 0.000 0.992 119 S CB 1.387 64.619 63.200 0.054 0.000 0.935 119 S HN 0.580 nan 8.310 nan 0.000 0.564 120 E N 0.828 121.148 120.200 0.200 0.000 2.077 120 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 120 E C 1.890 178.548 176.600 0.096 0.000 0.989 120 E CA 1.448 57.998 56.400 0.249 0.000 0.800 120 E CB -0.222 29.681 29.700 0.338 0.000 0.746 120 E HN 0.732 nan 8.360 nan 0.000 0.452 121 K N 0.232 120.670 120.400 0.064 0.000 2.020 121 K HA -0.173 4.147 4.320 -0.001 0.000 0.212 121 K C 1.931 178.522 176.600 -0.015 0.000 1.050 121 K CA 1.952 58.248 56.287 0.014 0.000 0.929 121 K CB -0.457 32.051 32.500 0.013 0.000 0.714 121 K HN 0.079 nan 8.250 nan 0.000 0.443 122 V N 0.523 120.439 119.914 0.004 0.000 2.270 122 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 122 V C 2.110 178.188 176.094 -0.028 0.000 1.043 122 V CA 1.938 64.231 62.300 -0.011 0.000 1.014 122 V CB -0.698 31.131 31.823 0.011 0.000 0.645 122 V HN 0.366 nan 8.190 nan 0.000 0.447 123 F N 0.841 120.683 119.950 -0.179 0.000 2.051 123 F HA -0.229 4.297 4.527 -0.001 0.000 0.296 123 F C 2.435 178.063 175.800 -0.286 0.000 1.122 123 F CA 1.954 59.790 58.000 -0.274 0.000 1.201 123 F CB -0.863 37.865 39.000 -0.454 0.000 0.978 123 F HN 0.138 nan 8.300 nan 0.000 0.472 124 c N 0.895 119.257 118.600 -0.396 0.000 2.419 124 c HA -0.017 4.552 4.570 -0.001 0.000 0.281 124 c C 3.042 176.926 174.090 -0.344 0.000 1.336 124 c CA 0.969 57.027 56.329 -0.452 0.000 1.770 124 c CB -2.032 40.342 42.510 -0.226 0.000 1.929 124 c HN 0.749 nan 8.230 nan 0.000 0.509 125 G N 0.571 109.227 108.800 -0.241 0.000 2.408 125 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 125 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 125 G C 1.760 176.517 174.900 -0.239 0.000 1.150 125 G CA 0.466 45.452 45.100 -0.191 0.000 0.776 125 G HN 0.592 nan 8.290 nan 0.000 0.542 126 K N -0.098 120.124 120.400 -0.297 0.000 2.103 126 K HA 0.064 4.384 4.320 -0.001 0.000 0.204 126 K C 2.346 178.679 176.600 -0.446 0.000 1.052 126 K CA 0.469 56.565 56.287 -0.319 0.000 0.945 126 K CB -0.093 32.237 32.500 -0.283 0.000 0.722 126 K HN 0.208 nan 8.250 nan 0.000 0.443 127 I N 1.858 122.084 120.570 -0.573 0.000 2.252 127 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 127 I C 2.365 178.192 176.117 -0.484 0.000 1.102 127 I CA 1.321 62.227 61.300 -0.655 0.000 1.385 127 I CB -0.980 36.628 38.000 -0.653 0.000 1.064 127 I HN 0.084 nan 8.210 nan 0.000 0.414 128 K N 1.986 122.181 120.400 -0.342 0.000 2.113 128 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 128 K C 1.874 178.345 176.600 -0.215 0.000 1.047 128 K CA 1.680 57.831 56.287 -0.227 0.000 0.928 128 K CB -0.198 32.194 32.500 -0.180 0.000 0.716 128 K HN -0.079 nan 8.250 nan 0.000 0.446 129 K N 0.302 120.553 120.400 -0.249 0.000 2.280 129 K HA 0.060 4.379 4.320 -0.001 0.000 0.202 129 K C 1.478 177.935 176.600 -0.238 0.000 1.047 129 K CA 0.929 57.090 56.287 -0.209 0.000 0.942 129 K CB -0.046 32.334 32.500 -0.199 0.000 0.739 129 K HN 0.245 nan 8.250 nan 0.000 0.457 130 L N 0.254 121.246 121.223 -0.385 0.000 2.599 130 L HA 0.019 4.359 4.340 -0.001 0.000 0.230 130 L C 2.221 178.966 176.870 -0.207 0.000 1.141 130 L CA 0.249 54.808 54.840 -0.468 0.000 0.877 130 L CB -0.280 41.054 42.059 -1.209 0.000 1.009 130 L HN 0.293 nan 8.230 nan 0.000 0.447 131 Q N 1.172 120.913 119.800 -0.100 0.000 2.173 131 Q HA -0.227 4.113 4.340 -0.001 0.000 0.208 131 Q C 0.722 176.721 176.000 -0.002 0.000 0.989 131 Q CA 1.586 57.421 55.803 0.052 0.000 0.872 131 Q CB 0.165 28.925 28.738 0.036 0.000 0.909 131 Q HN 0.534 nan 8.270 nan 0.000 0.420 132 N N 1.068 119.747 118.700 -0.035 0.000 2.275 132 N HA 0.040 4.779 4.740 -0.001 0.000 0.236 132 N C -1.112 174.386 175.510 -0.021 0.000 1.154 132 N CA 0.034 53.059 53.050 -0.041 0.000 0.866 132 N CB 0.502 38.974 38.487 -0.026 0.000 1.093 132 N HN 0.201 nan 8.380 nan 0.000 0.515 133 D N 0.708 121.111 120.400 0.004 0.000 2.316 133 D HA 0.252 4.891 4.640 -0.001 0.000 0.245 133 D C 0.974 177.338 176.300 0.107 0.000 1.171 133 D CA -0.257 53.787 54.000 0.072 0.000 0.856 133 D CB 1.634 42.498 40.800 0.108 0.000 1.090 133 D HN 0.127 nan 8.370 nan 0.000 0.476 134 A N 4.178 127.049 122.820 0.085 0.000 1.940 134 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 134 A C 2.068 179.729 177.584 0.127 0.000 1.176 134 A CA 1.936 54.021 52.037 0.079 0.000 0.631 134 A CB -0.451 18.586 19.000 0.063 0.000 0.814 134 A HN 0.662 nan 8.150 nan 0.000 0.446 135 A N -1.550 121.380 122.820 0.183 0.000 1.930 135 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 135 A C 2.101 179.926 177.584 0.401 0.000 1.175 135 A CA 1.213 53.379 52.037 0.214 0.000 0.627 135 A CB -0.803 18.270 19.000 0.121 0.000 0.815 135 A HN 0.865 nan 8.150 nan 0.000 0.443 136 W N 0.903 122.366 121.300 0.271 0.000 2.381 136 W HA -0.146 4.514 4.660 -0.001 0.000 0.301 136 W C 2.167 178.724 176.519 0.063 0.000 1.205 136 W CA 1.430 58.858 57.345 0.138 0.000 1.285 136 W CB -0.180 29.221 29.460 -0.098 0.000 1.133 136 W HN 0.319 nan 8.180 nan 0.000 0.521 137 R N 0.309 120.846 120.500 0.062 0.000 2.081 137 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 137 R C 2.386 178.815 176.300 0.215 0.000 1.131 137 R CA 1.249 57.322 56.100 -0.045 0.000 0.960 137 R CB -0.558 29.629 30.300 -0.188 0.000 0.856 137 R HN -0.019 nan 8.270 nan 0.000 0.436 138 K N 0.894 121.382 120.400 0.147 0.000 2.025 138 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 138 K C 2.016 178.635 176.600 0.032 0.000 1.049 138 K CA 1.507 57.856 56.287 0.104 0.000 0.933 138 K CB -0.153 32.369 32.500 0.037 0.000 0.714 138 K HN 0.144 nan 8.250 nan 0.000 0.438 139 A N 1.127 123.948 122.820 0.003 0.000 1.933 139 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 139 A C 2.153 179.651 177.584 -0.143 0.000 1.175 139 A CA 1.845 53.843 52.037 -0.065 0.000 0.628 139 A CB -0.440 18.550 19.000 -0.016 0.000 0.814 139 A HN 0.407 nan 8.150 nan 0.000 0.444 140 M N -1.432 118.027 119.600 -0.235 0.000 2.086 140 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 140 M C 1.780 178.075 176.300 -0.009 0.000 1.067 140 M CA 1.700 56.879 55.300 -0.201 0.000 1.116 140 M CB -0.583 31.883 32.600 -0.222 0.000 1.348 140 M HN 0.543 nan 8.290 nan 0.000 0.407 141 W N 0.560 121.937 121.300 0.128 0.000 2.388 141 W HA -0.080 4.579 4.660 -0.001 0.000 0.294 141 W C 2.262 178.811 176.519 0.049 0.000 1.212 141 W CA 1.334 58.765 57.345 0.144 0.000 1.271 141 W CB -0.279 29.266 29.460 0.141 0.000 1.126 141 W HN 0.285 nan 8.180 nan 0.000 0.535 142 E N -0.628 119.605 120.200 0.056 0.000 2.077 142 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 142 E C 1.942 178.611 176.600 0.114 0.000 0.989 142 E CA 1.850 58.200 56.400 -0.084 0.000 0.800 142 E CB -0.379 29.169 29.700 -0.254 0.000 0.746 142 E HN 0.213 nan 8.360 nan 0.000 0.452 143 T N 1.179 115.761 114.554 0.047 0.000 2.812 143 T HA -0.115 4.235 4.350 -0.001 0.000 0.264 143 T C 1.471 176.039 174.700 -0.219 0.000 1.042 143 T CA 0.557 62.660 62.100 0.005 0.000 1.140 143 T CB -0.289 68.642 68.868 0.106 0.000 0.870 143 T HN 0.113 nan 8.240 nan 0.000 0.445 144 F N 1.406 120.974 119.950 -0.636 0.000 2.126 144 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 144 F C 2.097 177.703 175.800 -0.323 0.000 1.096 144 F CA 0.393 57.795 58.000 -0.997 0.000 1.255 144 F CB -1.047 37.508 39.000 -0.741 0.000 0.997 144 F HN 0.201 nan 8.300 nan 0.000 0.479 145 Y N 1.484 121.783 120.300 -0.001 0.000 2.114 145 Y HA -0.249 4.300 4.550 -0.001 0.000 0.284 145 Y C 2.367 178.289 175.900 0.038 0.000 1.143 145 Y CA 2.325 60.458 58.100 0.055 0.000 1.135 145 Y CB -0.889 37.741 38.460 0.285 0.000 0.980 145 Y HN -0.006 nan 8.280 nan 0.000 0.499 146 N N -0.183 118.540 118.700 0.038 0.000 2.166 146 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 146 N C 1.879 177.283 175.510 -0.177 0.000 1.019 146 N CA 1.701 54.704 53.050 -0.079 0.000 0.856 146 N CB -0.470 38.038 38.487 0.034 0.000 0.993 146 N HN 0.339 nan 8.380 nan 0.000 0.426 147 V N -0.644 119.114 119.914 -0.259 0.000 2.446 147 V HA -0.087 4.032 4.120 -0.001 0.000 0.244 147 V C 1.151 176.928 176.094 -0.529 0.000 1.039 147 V CA 1.405 63.422 62.300 -0.471 0.000 1.045 147 V CB -0.318 31.077 31.823 -0.713 0.000 0.681 147 V HN 0.193 nan 8.190 nan 0.000 0.459 148 Y N -2.066 118.222 120.300 -0.020 0.000 2.640 148 Y HA 0.369 4.918 4.550 -0.001 0.000 0.274 148 Y C 1.880 177.787 175.900 0.011 0.000 1.164 148 Y CA -0.609 57.518 58.100 0.045 0.000 1.189 148 Y CB -0.137 38.431 38.460 0.181 0.000 1.333 148 Y HN 0.022 nan 8.280 nan 0.000 0.494 149 I N 0.051 120.652 120.570 0.051 0.000 2.252 149 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 149 I C 2.671 178.740 176.117 -0.081 0.000 1.102 149 I CA 1.207 62.520 61.300 0.021 0.000 1.385 149 I CB -0.285 37.748 38.000 0.054 0.000 1.064 149 I HN 0.093 nan 8.210 nan 0.000 0.414 150 R N 0.740 120.945 120.500 -0.492 0.000 2.094 150 R HA -0.264 4.075 4.340 -0.001 0.000 0.239 150 R C 2.513 178.730 176.300 -0.139 0.000 1.137 150 R CA 2.204 57.965 56.100 -0.564 0.000 0.943 150 R CB -0.753 29.038 30.300 -0.847 0.000 0.850 150 R HN 0.341 nan 8.270 nan 0.000 0.433 151 Y N 1.246 121.451 120.300 -0.157 0.000 2.181 151 Y HA -0.203 4.346 4.550 -0.001 0.000 0.288 151 Y C 2.508 178.395 175.900 -0.021 0.000 1.146 151 Y CA 2.192 60.249 58.100 -0.072 0.000 1.164 151 Y CB -0.285 38.147 38.460 -0.047 0.000 0.982 151 Y HN 0.081 nan 8.280 nan 0.000 0.515 152 S N -0.668 115.088 115.700 0.092 0.000 2.368 152 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 152 S C 2.113 176.774 174.600 0.101 0.000 1.030 152 S CA 1.474 59.743 58.200 0.115 0.000 0.999 152 S CB -0.768 62.565 63.200 0.222 0.000 0.844 152 S HN 0.327 nan 8.310 nan 0.000 0.459 153 V N 1.948 121.897 119.914 0.058 0.000 2.407 153 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 153 V C 2.323 178.399 176.094 -0.029 0.000 1.055 153 V CA 1.644 63.968 62.300 0.040 0.000 1.049 153 V CB -0.685 31.191 31.823 0.088 0.000 0.662 153 V HN 0.489 nan 8.190 nan 0.000 0.455 154 E N -0.543 119.597 120.200 -0.100 0.000 2.077 154 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 154 E C 2.397 178.873 176.600 -0.207 0.000 0.989 154 E CA 1.112 57.418 56.400 -0.156 0.000 0.800 154 E CB -0.143 29.439 29.700 -0.198 0.000 0.746 154 E HN 0.521 nan 8.360 nan 0.000 0.452 155 Q N 0.063 119.693 119.800 -0.283 0.000 2.124 155 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 155 Q C 2.141 178.109 176.000 -0.053 0.000 0.977 155 Q CA 1.400 57.042 55.803 -0.268 0.000 0.850 155 Q CB -0.365 28.103 28.738 -0.450 0.000 0.901 155 Q HN 0.269 nan 8.270 nan 0.000 0.429 156 A N 1.084 123.972 122.820 0.114 0.000 1.873 156 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 156 A C 2.183 179.699 177.584 -0.114 0.000 1.186 156 A CA 1.256 53.342 52.037 0.081 0.000 0.616 156 A CB -0.427 18.564 19.000 -0.015 0.000 0.823 156 A HN 0.243 nan 8.150 nan 0.000 0.442 157 R N -0.720 119.714 120.500 -0.110 0.000 2.096 157 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 157 R C 2.444 178.621 176.300 -0.204 0.000 1.127 157 R CA 1.534 57.549 56.100 -0.141 0.000 0.968 157 R CB -0.318 29.924 30.300 -0.097 0.000 0.861 157 R HN 0.669 nan 8.270 nan 0.000 0.440 158 Q N 0.127 119.800 119.800 -0.211 0.000 2.181 158 Q HA -0.148 4.191 4.340 -0.001 0.000 0.205 158 Q C 1.556 177.358 176.000 -0.330 0.000 0.980 158 Q CA 1.434 57.100 55.803 -0.228 0.000 0.862 158 Q CB 0.086 28.699 28.738 -0.208 0.000 0.905 158 Q HN 0.262 nan 8.270 nan 0.000 0.429 159 R N -1.278 118.920 120.500 -0.503 0.000 2.317 159 R HA 0.108 4.447 4.340 -0.001 0.000 0.208 159 R C 0.797 176.454 176.300 -1.073 0.000 0.914 159 R CA 0.494 56.075 56.100 -0.866 0.000 1.060 159 R CB 0.635 30.178 30.300 -1.262 0.000 1.015 159 R HN 0.319 nan 8.270 nan 0.000 0.498 160 G N 0.769 109.195 108.800 -0.622 0.000 2.147 160 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 160 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 160 G C -0.304 174.459 174.900 -0.228 0.000 1.005 160 G CA -0.209 44.658 45.100 -0.389 0.000 0.713 160 G HN 0.155 nan 8.290 nan 0.000 0.515 161 F N 0.587 120.431 119.950 -0.175 0.000 2.443 161 F HA 0.692 5.218 4.527 -0.001 0.000 0.335 161 F C 1.152 176.842 175.800 -0.182 0.000 1.104 161 F CA -0.911 56.972 58.000 -0.196 0.000 1.013 161 F CB 2.021 40.853 39.000 -0.278 0.000 1.136 161 F HN 0.173 nan 8.300 nan 0.000 0.470 162 T N -2.990 111.580 114.554 0.028 0.000 3.262 162 T HA 0.163 4.512 4.350 -0.001 0.000 0.300 162 T C 0.294 174.941 174.700 -0.087 0.000 0.959 162 T CA -0.054 62.019 62.100 -0.046 0.000 0.936 162 T CB -0.528 68.316 68.868 -0.040 0.000 1.169 162 T HN 0.494 nan 8.240 nan 0.000 0.532 163 S N 0.799 116.433 115.700 -0.110 0.000 2.593 163 S HA 0.657 5.126 4.470 -0.001 0.000 0.269 163 S C 1.818 176.317 174.600 -0.169 0.000 1.334 163 S CA -0.153 57.969 58.200 -0.129 0.000 1.015 163 S CB 1.093 64.215 63.200 -0.130 0.000 0.912 163 S HN 0.530 nan 8.310 nan 0.000 0.541 164 A N 2.305 125.033 122.820 -0.153 0.000 1.933 164 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 164 A C 2.171 179.675 177.584 -0.133 0.000 1.175 164 A CA 1.513 53.434 52.037 -0.194 0.000 0.628 164 A CB -1.220 17.678 19.000 -0.169 0.000 0.814 164 A HN 0.822 nan 8.150 nan 0.000 0.444 165 V N -0.332 119.553 119.914 -0.049 0.000 2.343 165 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 165 V C 2.768 178.793 176.094 -0.115 0.000 1.051 165 V CA 2.495 64.847 62.300 0.086 0.000 1.036 165 V CB -1.133 30.760 31.823 0.117 0.000 0.654 165 V HN 0.612 nan 8.190 nan 0.000 0.451 166 T N 0.227 114.610 114.554 -0.285 0.000 2.708 166 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 166 T C 1.822 176.061 174.700 -0.768 0.000 1.037 166 T CA 1.835 63.575 62.100 -0.601 0.000 1.146 166 T CB -0.265 68.235 68.868 -0.614 0.000 0.865 166 T HN 0.328 nan 8.240 nan 0.000 0.435 167 I N 1.072 121.350 120.570 -0.486 0.000 2.179 167 I HA -0.111 4.059 4.170 -0.001 0.000 0.242 167 I C 2.909 178.836 176.117 -0.316 0.000 1.088 167 I CA 1.327 62.418 61.300 -0.349 0.000 1.357 167 I CB -0.745 37.112 38.000 -0.237 0.000 1.051 167 I HN 0.322 nan 8.210 nan 0.000 0.409 168 G N -0.462 108.114 108.800 -0.374 0.000 2.418 168 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 168 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 168 G C 1.782 176.102 174.900 -0.967 0.000 1.158 168 G CA 1.096 45.941 45.100 -0.424 0.000 0.771 168 G HN 0.382 nan 8.290 nan 0.000 0.545 169 S N -0.483 114.519 115.700 -1.163 0.000 2.368 169 S HA -0.038 4.431 4.470 -0.001 0.000 0.224 169 S C 2.130 176.581 174.600 -0.248 0.000 1.029 169 S CA 0.897 58.442 58.200 -1.092 0.000 0.988 169 S CB -0.343 62.602 63.200 -0.425 0.000 0.838 169 S HN 0.199 nan 8.310 nan 0.000 0.462 170 F N 1.689 121.451 119.950 -0.313 0.000 2.102 170 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 170 F C 2.537 178.285 175.800 -0.087 0.000 1.105 170 F CA 0.388 58.287 58.000 -0.169 0.000 1.239 170 F CB -1.408 37.481 39.000 -0.186 0.000 0.991 170 F HN 0.060 nan 8.300 nan 0.000 0.474 171 V N 0.160 120.133 119.914 0.098 0.000 2.343 171 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 171 V C 2.114 178.236 176.094 0.047 0.000 1.051 171 V CA 2.217 64.579 62.300 0.104 0.000 1.036 171 V CB -0.744 31.169 31.823 0.148 0.000 0.654 171 V HN 0.203 nan 8.190 nan 0.000 0.451 172 D N -0.247 120.134 120.400 -0.032 0.000 2.123 172 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 172 D C 2.161 178.449 176.300 -0.021 0.000 0.992 172 D CA 1.913 55.919 54.000 0.009 0.000 0.833 172 D CB -0.068 40.724 40.800 -0.013 0.000 0.954 172 D HN 0.421 nan 8.370 nan 0.000 0.455 173 T N -0.437 114.114 114.554 -0.006 0.000 2.708 173 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 173 T C 1.964 176.628 174.700 -0.060 0.000 1.037 173 T CA 1.529 63.633 62.100 0.008 0.000 1.146 173 T CB -0.572 68.403 68.868 0.178 0.000 0.865 173 T HN 0.270 nan 8.240 nan 0.000 0.435 174 A N 1.208 124.004 122.820 -0.040 0.000 1.877 174 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 174 A C 2.311 179.640 177.584 -0.425 0.000 1.186 174 A CA 1.375 53.358 52.037 -0.090 0.000 0.620 174 A CB -0.915 18.136 19.000 0.085 0.000 0.822 174 A HN 0.499 nan 8.150 nan 0.000 0.443 175 L N -0.368 120.490 121.223 -0.607 0.000 2.017 175 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 175 L C 2.260 178.928 176.870 -0.336 0.000 1.073 175 L CA 2.424 56.762 54.840 -0.835 0.000 0.745 175 L CB -0.318 41.529 42.059 -0.352 0.000 0.894 175 L HN 0.504 nan 8.230 nan 0.000 0.432 176 N N -0.695 117.899 118.700 -0.178 0.000 2.250 176 N HA -0.152 4.587 4.740 -0.001 0.000 0.181 176 N C 1.516 176.955 175.510 -0.118 0.000 1.017 176 N CA 1.435 54.436 53.050 -0.082 0.000 0.866 176 N CB 0.170 38.629 38.487 -0.046 0.000 0.985 176 N HN 0.487 nan 8.380 nan 0.000 0.429 177 Q N -1.220 118.436 119.800 -0.241 0.000 2.189 177 Q HA 0.376 4.715 4.340 -0.001 0.000 0.223 177 Q C -0.345 175.562 176.000 -0.156 0.000 0.828 177 Q CA 0.086 55.638 55.803 -0.419 0.000 0.967 177 Q CB 1.517 29.822 28.738 -0.721 0.000 1.139 177 Q HN 0.291 nan 8.270 nan 0.000 0.497 178 G N 0.498 109.261 108.800 -0.062 0.000 2.697 178 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 178 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 178 G C 0.148 175.053 174.900 0.008 0.000 1.179 178 G CA -0.449 44.672 45.100 0.035 0.000 0.765 178 G HN 0.152 nan 8.290 nan 0.000 0.649 179 A N 0.655 123.494 122.820 0.033 0.000 1.855 179 A HA 0.602 4.922 4.320 -0.001 0.000 0.213 179 A C 1.739 179.166 177.584 -0.262 0.000 1.195 179 A CA 2.671 54.644 52.037 -0.107 0.000 0.610 179 A CB -0.317 18.551 19.000 -0.220 0.000 0.837 179 A HN 2.525 nan 8.150 nan 0.000 0.444 180 T N -5.553 108.847 114.554 -0.255 0.000 2.901 180 T HA 0.658 5.008 4.350 -0.001 0.000 0.293 180 T C 0.334 174.978 174.700 -0.092 0.000 1.084 180 T CA 0.248 62.226 62.100 -0.204 0.000 1.008 180 T CB 1.550 70.243 68.868 -0.293 0.000 1.170 180 T HN 1.938 nan 8.240 nan 0.000 0.509 181 G N 0.300 109.069 108.800 -0.053 0.000 2.637 181 G HA2 0.322 4.282 3.960 -0.001 0.000 0.211 181 G HA3 0.322 4.282 3.960 -0.001 0.000 0.211 181 G C 0.386 175.285 174.900 -0.002 0.000 1.213 181 G CA 0.125 45.210 45.100 -0.025 0.000 1.207 181 G HN 1.501 nan 8.290 nan 0.000 0.559 182 G N -0.179 108.627 108.800 0.011 0.000 2.744 182 G HA2 0.476 4.435 3.960 -0.001 0.000 0.257 182 G HA3 0.476 4.435 3.960 -0.001 0.000 0.257 182 G C 1.578 176.491 174.900 0.023 0.000 1.244 182 G CA 1.451 46.565 45.100 0.024 0.000 0.916 182 G HN 1.946 nan 8.290 nan 0.000 0.564 183 S N -1.134 114.583 115.700 0.027 0.000 2.474 183 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 183 S C 1.238 175.848 174.600 0.016 0.000 0.997 183 S CA 1.528 59.742 58.200 0.022 0.000 0.949 183 S CB 0.039 63.252 63.200 0.021 0.000 0.766 183 S HN 0.461 nan 8.310 nan 0.000 0.517 184 D N 2.065 122.482 120.400 0.027 0.000 2.349 184 D HA 0.108 4.747 4.640 -0.001 0.000 0.215 184 D C 1.233 177.480 176.300 -0.088 0.000 1.016 184 D CA 0.752 54.749 54.000 -0.004 0.000 0.870 184 D CB -0.017 40.849 40.800 0.111 0.000 0.917 184 D HN 0.698 nan 8.370 nan 0.000 0.524 185 T N -2.208 112.321 114.554 -0.041 0.000 2.770 185 T HA 0.128 4.477 4.350 -0.001 0.000 0.281 185 T C 1.585 176.280 174.700 -0.009 0.000 0.981 185 T CA -0.760 61.310 62.100 -0.049 0.000 0.955 185 T CB 0.940 69.793 68.868 -0.025 0.000 1.060 185 T HN -0.105 nan 8.240 nan 0.000 0.531 186 L N 0.150 121.384 121.223 0.019 0.000 2.012 186 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 186 L C 2.973 179.892 176.870 0.082 0.000 1.073 186 L CA 2.115 57.000 54.840 0.075 0.000 0.748 186 L CB -0.688 41.427 42.059 0.093 0.000 0.891 186 L HN 0.959 nan 8.230 nan 0.000 0.431 187 Q N -0.603 119.261 119.800 0.106 0.000 2.061 187 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 187 Q C 1.986 178.027 176.000 0.069 0.000 0.984 187 Q CA 2.025 57.898 55.803 0.117 0.000 0.846 187 Q CB -0.305 28.497 28.738 0.107 0.000 0.902 187 Q HN 0.614 nan 8.270 nan 0.000 0.421 188 G N 0.991 109.819 108.800 0.046 0.000 2.421 188 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 188 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 188 G C 1.414 176.341 174.900 0.045 0.000 1.171 188 G CA 0.878 46.000 45.100 0.036 0.000 0.775 188 G HN 0.325 nan 8.290 nan 0.000 0.543 189 L N -0.084 121.173 121.223 0.056 0.000 2.046 189 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 189 L C 2.918 179.889 176.870 0.168 0.000 1.077 189 L CA 0.533 55.415 54.840 0.070 0.000 0.747 189 L CB -0.374 41.708 42.059 0.037 0.000 0.896 189 L HN 0.184 nan 8.230 nan 0.000 0.432 190 L N -0.424 120.916 121.223 0.196 0.000 2.083 190 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 190 L C 2.822 179.785 176.870 0.156 0.000 1.083 190 L CA 1.078 56.035 54.840 0.196 0.000 0.752 190 L CB -0.708 41.371 42.059 0.034 0.000 0.899 190 L HN 0.253 nan 8.230 nan 0.000 0.433 191 A N -0.020 122.858 122.820 0.095 0.000 2.070 191 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 191 A C 2.137 179.760 177.584 0.065 0.000 1.159 191 A CA 1.290 53.370 52.037 0.072 0.000 0.656 191 A CB -0.342 18.688 19.000 0.049 0.000 0.800 191 A HN 0.404 nan 8.150 nan 0.000 0.453 192 R N -0.699 119.836 120.500 0.058 0.000 2.468 192 R HA 0.210 4.550 4.340 -0.001 0.000 0.280 192 R C 0.719 177.026 176.300 0.011 0.000 0.963 192 R CA 0.399 56.516 56.100 0.028 0.000 1.083 192 R CB 0.279 30.582 30.300 0.006 0.000 1.200 192 R HN 0.345 nan 8.270 nan 0.000 0.541 193 S N 0.350 116.069 115.700 0.032 0.000 2.575 193 S HA 0.214 4.683 4.470 -0.001 0.000 0.215 193 S C 0.820 175.358 174.600 -0.104 0.000 0.966 193 S CA 0.410 58.554 58.200 -0.093 0.000 0.911 193 S CB 0.847 63.929 63.200 -0.196 0.000 0.780 193 S HN 0.668 nan 8.310 nan 0.000 0.514 194 G N 1.320 110.151 108.800 0.052 0.000 2.660 194 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.247 194 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.247 194 G C -0.103 174.943 174.900 0.243 0.000 1.328 194 G CA -0.289 44.871 45.100 0.100 0.000 0.884 194 G HN 0.384 nan 8.290 nan 0.000 0.531 195 S N -0.642 115.187 115.700 0.215 0.000 2.952 195 S HA 0.497 4.966 4.470 -0.001 0.000 0.251 195 S C 0.549 175.283 174.600 0.223 0.000 1.021 195 S CA 0.779 59.108 58.200 0.215 0.000 1.067 195 S CB 0.930 64.194 63.200 0.107 0.000 1.002 195 S HN 1.473 nan 8.310 nan 0.000 0.574 196 S N 2.588 118.474 115.700 0.310 0.000 2.552 196 S HA 0.087 4.556 4.470 -0.001 0.000 0.289 196 S C 1.289 176.073 174.600 0.306 0.000 1.304 196 S CA 0.076 58.435 58.200 0.265 0.000 1.063 196 S CB 0.416 63.769 63.200 0.254 0.000 0.848 196 S HN 0.529 nan 8.310 nan 0.000 0.499 197 S N 3.196 119.016 115.700 0.199 0.000 2.575 197 S HA 0.092 4.561 4.470 -0.001 0.000 0.215 197 S C 0.320 175.082 174.600 0.270 0.000 0.966 197 S CA -0.344 57.971 58.200 0.191 0.000 0.911 197 S CB -0.468 62.777 63.200 0.076 0.000 0.780 197 S HN 0.754 nan 8.310 nan 0.000 0.514 198 N N 2.034 120.858 118.700 0.207 0.000 2.414 198 N HA 0.199 4.939 4.740 -0.001 0.000 0.256 198 N C 0.717 176.235 175.510 0.013 0.000 1.029 198 N CA -0.312 52.804 53.050 0.110 0.000 0.948 198 N CB 0.968 39.492 38.487 0.062 0.000 1.102 198 N HN 0.298 nan 8.380 nan 0.000 0.496 199 E N 3.274 123.365 120.200 -0.181 0.000 2.097 199 E HA -0.329 4.020 4.350 -0.001 0.000 0.196 199 E C 1.355 177.720 176.600 -0.391 0.000 1.000 199 E CA 1.375 57.344 56.400 -0.718 0.000 0.804 199 E CB 0.147 29.456 29.700 -0.652 0.000 0.740 199 E HN 0.663 nan 8.360 nan 0.000 0.454 200 K N -0.465 119.822 120.400 -0.188 0.000 2.026 200 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 200 K C 2.085 178.644 176.600 -0.069 0.000 1.048 200 K CA 1.896 58.117 56.287 -0.110 0.000 0.929 200 K CB -0.149 32.315 32.500 -0.060 0.000 0.713 200 K HN 0.079 nan 8.250 nan 0.000 0.439 201 T N 0.886 115.422 114.554 -0.030 0.000 2.684 201 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 201 T C 1.424 176.124 174.700 0.001 0.000 1.036 201 T CA 1.549 63.649 62.100 -0.000 0.000 1.148 201 T CB -0.427 68.463 68.868 0.036 0.000 0.863 201 T HN 0.307 nan 8.240 nan 0.000 0.436 202 F N 1.650 121.545 119.950 -0.091 0.000 2.095 202 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 202 F C 2.175 177.932 175.800 -0.071 0.000 1.104 202 F CA 1.290 59.263 58.000 -0.045 0.000 1.232 202 F CB -0.289 38.695 39.000 -0.026 0.000 0.987 202 F HN -0.010 nan 8.300 nan 0.000 0.475 203 M N 0.218 119.794 119.600 -0.039 0.000 2.159 203 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 203 M C 2.008 178.109 176.300 -0.331 0.000 1.063 203 M CA 1.369 56.542 55.300 -0.210 0.000 1.110 203 M CB -1.138 31.301 32.600 -0.267 0.000 1.374 203 M HN 0.067 nan 8.290 nan 0.000 0.411 204 K N 0.382 120.689 120.400 -0.154 0.000 2.057 204 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 204 K C 1.704 178.258 176.600 -0.076 0.000 1.049 204 K CA 1.006 57.260 56.287 -0.056 0.000 0.931 204 K CB -0.639 31.850 32.500 -0.020 0.000 0.714 204 K HN 0.373 nan 8.250 nan 0.000 0.440 205 N N 0.670 119.285 118.700 -0.142 0.000 2.106 205 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 205 N C 1.724 177.129 175.510 -0.175 0.000 1.029 205 N CA 0.777 53.729 53.050 -0.163 0.000 0.848 205 N CB -0.509 37.847 38.487 -0.219 0.000 1.007 205 N HN 0.110 nan 8.380 nan 0.000 0.423 206 F N 1.828 121.526 119.950 -0.419 0.000 2.095 206 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 206 F C 2.242 177.990 175.800 -0.087 0.000 1.104 206 F CA 1.734 59.549 58.000 -0.307 0.000 1.232 206 F CB -0.642 38.181 39.000 -0.295 0.000 0.987 206 F HN 0.202 nan 8.300 nan 0.000 0.475 207 H N -0.774 118.227 119.070 -0.116 0.000 2.387 207 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 207 H C 2.353 177.564 175.328 -0.194 0.000 1.090 207 H CA 0.645 56.591 56.048 -0.170 0.000 1.332 207 H CB -0.239 29.527 29.762 0.007 0.000 1.386 207 H HN 0.399 nan 8.280 nan 0.000 0.516 208 A N 1.326 124.130 122.820 -0.027 0.000 1.902 208 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 208 A C 2.108 179.627 177.584 -0.108 0.000 1.181 208 A CA 1.253 53.255 52.037 -0.057 0.000 0.623 208 A CB -0.062 18.909 19.000 -0.049 0.000 0.818 208 A HN 0.152 nan 8.150 nan 0.000 0.443 209 K N -0.404 119.898 120.400 -0.163 0.000 2.097 209 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 209 K C 2.117 178.588 176.600 -0.215 0.000 1.050 209 K CA 1.360 57.544 56.287 -0.170 0.000 0.938 209 K CB -0.395 32.002 32.500 -0.172 0.000 0.718 209 K HN 0.579 nan 8.250 nan 0.000 0.442 210 R N 0.796 121.089 120.500 -0.344 0.000 2.092 210 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 210 R C 1.807 178.003 176.300 -0.174 0.000 1.119 210 R CA 1.621 57.524 56.100 -0.328 0.000 0.970 210 R CB -0.172 29.842 30.300 -0.475 0.000 0.864 210 R HN 0.048 nan 8.270 nan 0.000 0.440 211 T N 1.574 116.046 114.554 -0.136 0.000 2.849 211 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 211 T C 1.660 176.323 174.700 -0.061 0.000 1.066 211 T CA 1.088 63.135 62.100 -0.087 0.000 1.130 211 T CB -0.056 68.767 68.868 -0.074 0.000 0.864 211 T HN 0.217 nan 8.240 nan 0.000 0.481 212 L N 1.009 122.194 121.223 -0.064 0.000 2.141 212 L HA -0.023 4.316 4.340 -0.001 0.000 0.209 212 L C 2.495 179.358 176.870 -0.013 0.000 1.094 212 L CA 1.050 55.867 54.840 -0.038 0.000 0.763 212 L CB -0.553 41.481 42.059 -0.041 0.000 0.908 212 L HN 0.293 nan 8.230 nan 0.000 0.437 213 V N -6.124 113.784 119.914 -0.009 0.000 3.645 213 V HA 0.114 4.233 4.120 -0.001 0.000 0.275 213 V C 1.958 178.128 176.094 0.126 0.000 1.356 213 V CA 0.156 62.492 62.300 0.059 0.000 1.051 213 V CB 0.396 32.260 31.823 0.069 0.000 0.828 213 V HN 0.074 nan 8.190 nan 0.000 0.441 214 V N 1.493 121.432 119.914 0.042 0.000 2.392 214 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 214 V C 2.046 178.222 176.094 0.135 0.000 1.059 214 V CA 2.827 65.165 62.300 0.063 0.000 1.051 214 V CB -0.407 31.403 31.823 -0.021 0.000 0.658 214 V HN 0.634 nan 8.190 nan 0.000 0.455 215 D N -0.229 120.218 120.400 0.078 0.000 2.336 215 D HA 0.044 4.683 4.640 -0.001 0.000 0.229 215 D C 0.743 177.075 176.300 0.052 0.000 1.061 215 D CA 0.226 54.261 54.000 0.059 0.000 0.875 215 D CB -0.111 40.699 40.800 0.018 0.000 0.904 215 D HN 0.401 nan 8.370 nan 0.000 0.525 216 T N 1.800 116.401 114.554 0.078 0.000 2.829 216 T HA -0.028 4.321 4.350 -0.001 0.000 0.293 216 T C 1.519 176.168 174.700 -0.085 0.000 0.970 216 T CA -0.263 61.824 62.100 -0.021 0.000 1.168 216 T CB 0.634 69.463 68.868 -0.065 0.000 0.911 216 T HN 0.101 nan 8.240 nan 0.000 0.535 217 N N 3.497 122.152 118.700 -0.075 0.000 2.144 217 N HA -0.219 4.521 4.740 -0.001 0.000 0.195 217 N C 1.953 177.396 175.510 -0.111 0.000 1.006 217 N CA 1.486 54.496 53.050 -0.066 0.000 0.880 217 N CB -0.081 38.374 38.487 -0.052 0.000 1.018 217 N HN 0.737 nan 8.380 nan 0.000 0.443 218 K N -0.440 119.808 120.400 -0.252 0.000 2.280 218 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 218 K C 0.963 177.414 176.600 -0.249 0.000 1.047 218 K CA 1.142 57.243 56.287 -0.309 0.000 0.942 218 K CB -0.180 32.050 32.500 -0.451 0.000 0.739 218 K HN 0.243 nan 8.250 nan 0.000 0.457 219 Y N 0.777 121.086 120.300 0.015 0.000 2.464 219 Y HA 0.263 4.812 4.550 -0.001 0.000 0.288 219 Y C 0.268 176.182 175.900 0.024 0.000 1.133 219 Y CA -0.479 57.632 58.100 0.017 0.000 1.223 219 Y CB 0.151 38.616 38.460 0.009 0.000 1.187 219 Y HN 0.100 nan 8.280 nan 0.000 0.539 220 N N -1.176 117.620 118.700 0.159 0.000 2.591 220 N HA 0.223 4.963 4.740 -0.001 0.000 0.263 220 N C -1.562 173.990 175.510 0.069 0.000 1.308 220 N CA -1.014 52.103 53.050 0.112 0.000 0.837 220 N CB 1.926 40.483 38.487 0.117 0.000 1.548 220 N HN -0.150 nan 8.380 nan 0.000 0.493 221 K N 1.423 121.863 120.400 0.067 0.000 2.276 221 K HA 0.399 4.718 4.320 -0.001 0.000 0.285 221 K C -2.570 174.062 176.600 0.053 0.000 1.062 221 K CA -1.683 54.635 56.287 0.050 0.000 0.918 221 K CB 0.603 33.135 32.500 0.052 0.000 1.055 221 K HN 0.245 nan 8.250 nan 0.000 0.477 222 P HA -0.009 nan 4.420 nan 0.000 0.266 222 P C -2.322 174.997 177.300 0.033 0.000 1.195 222 P CA -0.901 62.213 63.100 0.024 0.000 0.768 222 P CB 0.368 32.075 31.700 0.012 0.000 0.838 223 P HA 0.124 nan 4.420 nan 0.000 0.254 223 P C 0.106 177.384 177.300 -0.036 0.000 1.620 223 P CA 0.018 63.111 63.100 -0.012 0.000 1.050 223 P CB 0.103 31.786 31.700 -0.030 0.000 1.539 224 N N 1.100 119.826 118.700 0.044 0.000 2.149 224 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 224 N C 2.043 177.542 175.510 -0.017 0.000 1.019 224 N CA 1.833 54.940 53.050 0.095 0.000 0.857 224 N CB -0.934 37.687 38.487 0.224 0.000 0.997 224 N HN 0.271 nan 8.380 nan 0.000 0.426 225 G N 1.274 110.075 108.800 0.001 0.000 2.404 225 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.215 225 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.215 225 G C 1.518 176.367 174.900 -0.085 0.000 1.174 225 G CA 1.043 46.140 45.100 -0.005 0.000 0.780 225 G HN 0.404 nan 8.290 nan 0.000 0.537 226 K N 0.391 120.723 120.400 -0.113 0.000 2.103 226 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 226 K C 2.200 178.638 176.600 -0.270 0.000 1.048 226 K CA 1.533 57.729 56.287 -0.152 0.000 0.930 226 K CB -0.192 32.232 32.500 -0.126 0.000 0.716 226 K HN 0.152 nan 8.250 nan 0.000 0.444 227 N N 1.082 119.516 118.700 -0.443 0.000 2.216 227 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 227 N C 1.842 176.871 175.510 -0.803 0.000 1.017 227 N CA 1.499 54.027 53.050 -0.870 0.000 0.861 227 N CB -0.261 37.263 38.487 -1.606 0.000 0.986 227 N HN 0.445 nan 8.380 nan 0.000 0.428 228 R N 0.959 121.195 120.500 -0.440 0.000 2.081 228 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 228 R C 2.031 178.353 176.300 0.038 0.000 1.131 228 R CA 1.543 57.611 56.100 -0.053 0.000 0.960 228 R CB -0.875 29.522 30.300 0.161 0.000 0.856 228 R HN 0.150 nan 8.270 nan 0.000 0.436 229 V N 0.549 120.450 119.914 -0.022 0.000 2.667 229 V HA -0.088 4.031 4.120 -0.001 0.000 0.252 229 V C 2.251 178.267 176.094 -0.130 0.000 1.065 229 V CA 1.825 64.125 62.300 -0.000 0.000 1.083 229 V CB -0.460 31.313 31.823 -0.083 0.000 0.692 229 V HN 0.381 nan 8.190 nan 0.000 0.468 230 K N -0.198 120.087 120.400 -0.192 0.000 2.147 230 K HA -0.208 4.112 4.320 -0.001 0.000 0.205 230 K C 2.287 178.770 176.600 -0.195 0.000 1.049 230 K CA 2.033 58.198 56.287 -0.204 0.000 0.936 230 K CB -0.217 32.127 32.500 -0.260 0.000 0.722 230 K HN 0.707 nan 8.250 nan 0.000 0.446 231 Q N -0.853 118.805 119.800 -0.236 0.000 2.061 231 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 231 Q C 1.896 177.702 176.000 -0.322 0.000 0.984 231 Q CA 2.201 57.833 55.803 -0.286 0.000 0.846 231 Q CB -0.264 28.249 28.738 -0.375 0.000 0.902 231 Q HN 0.463 nan 8.270 nan 0.000 0.421 232 W N 0.769 121.976 121.300 -0.155 0.000 2.381 232 W HA -0.130 4.529 4.660 -0.001 0.000 0.301 232 W C 1.895 178.344 176.519 -0.117 0.000 1.205 232 W CA 0.766 58.027 57.345 -0.140 0.000 1.285 232 W CB -0.357 28.988 29.460 -0.192 0.000 1.133 232 W HN 0.215 nan 8.180 nan 0.000 0.521 233 D N -0.571 119.773 120.400 -0.094 0.000 2.144 233 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 233 D C 2.001 178.350 176.300 0.081 0.000 0.984 233 D CA 1.786 55.846 54.000 0.099 0.000 0.834 233 D CB -0.164 40.659 40.800 0.038 0.000 0.955 233 D HN -0.097 nan 8.370 nan 0.000 0.465 234 T N -0.050 114.503 114.554 -0.002 0.000 2.746 234 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 234 T C 2.028 176.730 174.700 0.004 0.000 1.039 234 T CA 0.667 62.760 62.100 -0.013 0.000 1.142 234 T CB -0.231 68.607 68.868 -0.050 0.000 0.866 234 T HN 0.163 nan 8.240 nan 0.000 0.444 235 L N 0.694 121.920 121.223 0.005 0.000 2.083 235 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 235 L C 2.613 179.511 176.870 0.046 0.000 1.083 235 L CA 0.755 55.603 54.840 0.013 0.000 0.752 235 L CB -0.641 41.420 42.059 0.003 0.000 0.899 235 L HN 0.155 nan 8.230 nan 0.000 0.433 236 V N -0.322 119.649 119.914 0.094 0.000 2.307 236 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 236 V C 2.118 178.236 176.094 0.040 0.000 1.045 236 V CA 1.900 64.247 62.300 0.078 0.000 1.024 236 V CB -0.506 31.396 31.823 0.131 0.000 0.651 236 V HN 0.440 nan 8.190 nan 0.000 0.449 237 D N -0.103 120.322 120.400 0.042 0.000 2.149 237 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 237 D C 2.031 178.337 176.300 0.010 0.000 0.990 237 D CA 1.464 55.477 54.000 0.021 0.000 0.839 237 D CB -0.222 40.588 40.800 0.017 0.000 0.948 237 D HN 0.390 nan 8.370 nan 0.000 0.460 238 M N -0.592 119.012 119.600 0.008 0.000 2.659 238 M HA 0.096 4.575 4.480 -0.001 0.000 0.243 238 M C 1.164 177.464 176.300 -0.001 0.000 1.111 238 M CA 0.616 55.916 55.300 0.001 0.000 1.070 238 M CB 0.352 32.949 32.600 -0.004 0.000 1.525 238 M HN 0.060 nan 8.290 nan 0.000 0.517 239 G N 1.044 109.844 108.800 0.001 0.000 2.179 239 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 239 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 239 G C 0.235 175.130 174.900 -0.008 0.000 1.010 239 G CA 0.020 45.117 45.100 -0.005 0.000 0.736 239 G HN 0.349 nan 8.290 nan 0.000 0.513 240 K N 0.525 120.923 120.400 -0.004 0.000 3.173 240 K HA 0.321 4.640 4.320 -0.001 0.000 0.255 240 K C 2.009 178.605 176.600 -0.007 0.000 1.235 240 K CA -0.512 55.770 56.287 -0.008 0.000 1.250 240 K CB -0.136 32.358 32.500 -0.011 0.000 1.382 240 K HN 0.343 nan 8.250 nan 0.000 0.421 241 M N -0.395 119.197 119.600 -0.014 0.000 2.279 241 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 241 M C 1.320 177.598 176.300 -0.037 0.000 1.062 241 M CA 1.285 56.570 55.300 -0.025 0.000 1.099 241 M CB -0.767 31.804 32.600 -0.048 0.000 1.394 241 M HN 0.190 nan 8.290 nan 0.000 0.426 242 N N 0.657 119.335 118.700 -0.036 0.000 2.463 242 N HA 0.070 4.809 4.740 -0.001 0.000 0.181 242 N C 0.485 175.968 175.510 -0.044 0.000 1.078 242 N CA 0.121 53.144 53.050 -0.045 0.000 0.902 242 N CB 0.034 38.500 38.487 -0.036 0.000 0.970 242 N HN 0.318 nan 8.380 nan 0.000 0.451 243 L N -0.757 120.448 121.223 -0.030 0.000 3.742 243 L HA -0.316 4.023 4.340 -0.001 0.000 0.431 243 L C -0.731 176.130 176.870 -0.016 0.000 1.220 243 L CA 0.770 55.596 54.840 -0.025 0.000 0.863 243 L CB -1.348 40.691 42.059 -0.033 0.000 1.751 243 L HN 0.253 nan 8.230 nan 0.000 0.922 244 K N 0.635 121.028 120.400 -0.011 0.000 2.378 244 K HA 0.429 4.748 4.320 -0.001 0.000 0.252 244 K C 0.410 177.012 176.600 0.004 0.000 0.931 244 K CA -0.942 55.345 56.287 -0.000 0.000 0.794 244 K CB 1.431 33.927 32.500 -0.007 0.000 1.181 244 K HN 0.150 nan 8.250 nan 0.000 0.425 245 N N 0.749 119.457 118.700 0.013 0.000 2.758 245 N HA -0.134 4.605 4.740 -0.001 0.000 0.248 245 N C -0.123 175.392 175.510 0.010 0.000 1.076 245 N CA 1.113 54.170 53.050 0.013 0.000 0.696 245 N CB -1.419 37.073 38.487 0.008 0.000 0.979 245 N HN 0.440 nan 8.380 nan 0.000 0.550 246 V N -3.959 115.962 119.914 0.011 0.000 2.909 246 V HA 0.285 4.404 4.120 -0.001 0.000 0.362 246 V C 1.160 177.260 176.094 0.009 0.000 1.356 246 V CA -0.363 61.939 62.300 0.004 0.000 1.195 246 V CB 0.865 32.684 31.823 -0.007 0.000 1.256 246 V HN -0.145 nan 8.190 nan 0.000 0.567 247 D N 2.612 123.024 120.400 0.020 0.000 2.104 247 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 247 D C 2.448 178.757 176.300 0.016 0.000 0.994 247 D CA 2.331 56.346 54.000 0.026 0.000 0.830 247 D CB -0.110 40.710 40.800 0.033 0.000 0.959 247 D HN 0.718 nan 8.370 nan 0.000 0.452 248 S N 0.469 116.176 115.700 0.011 0.000 2.383 248 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 248 S C 1.882 176.484 174.600 0.002 0.000 1.026 248 S CA 0.813 59.018 58.200 0.008 0.000 0.981 248 S CB -0.303 62.901 63.200 0.007 0.000 0.818 248 S HN 0.096 nan 8.310 nan 0.000 0.472 249 E N 1.571 121.770 120.200 -0.003 0.000 2.077 249 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 249 E C 2.043 178.631 176.600 -0.020 0.000 0.989 249 E CA 1.114 57.507 56.400 -0.011 0.000 0.800 249 E CB -0.382 29.308 29.700 -0.017 0.000 0.746 249 E HN 0.413 nan 8.360 nan 0.000 0.452 250 I N 0.809 121.366 120.570 -0.021 0.000 2.226 250 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 250 I C 2.236 178.343 176.117 -0.015 0.000 1.100 250 I CA 1.358 62.638 61.300 -0.032 0.000 1.374 250 I CB -1.377 36.612 38.000 -0.018 0.000 1.057 250 I HN 0.072 nan 8.210 nan 0.000 0.413 251 A N 0.057 122.876 122.820 -0.002 0.000 1.933 251 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 251 A C 2.253 179.840 177.584 0.005 0.000 1.175 251 A CA 1.243 53.281 52.037 0.001 0.000 0.628 251 A CB -0.395 18.608 19.000 0.006 0.000 0.814 251 A HN 0.388 nan 8.150 nan 0.000 0.444 252 Q N -0.372 119.433 119.800 0.008 0.000 2.049 252 Q HA -0.103 4.237 4.340 -0.001 0.000 0.198 252 Q C 2.430 178.454 176.000 0.040 0.000 0.971 252 Q CA 1.972 57.786 55.803 0.018 0.000 0.833 252 Q CB -0.852 27.892 28.738 0.010 0.000 0.896 252 Q HN 0.742 nan 8.270 nan 0.000 0.434 253 V N -0.630 119.298 119.914 0.023 0.000 2.970 253 V HA -0.069 4.050 4.120 -0.001 0.000 0.260 253 V C 1.796 177.993 176.094 0.173 0.000 1.100 253 V CA 1.911 64.237 62.300 0.044 0.000 1.122 253 V CB -1.101 30.695 31.823 -0.045 0.000 0.721 253 V HN 0.369 nan 8.190 nan 0.000 0.483 254 T N -3.204 111.420 114.554 0.116 0.000 3.086 254 T HA 0.141 4.490 4.350 -0.001 0.000 0.250 254 T C 0.650 175.314 174.700 -0.060 0.000 1.074 254 T CA 0.484 62.636 62.100 0.088 0.000 0.988 254 T CB -0.377 68.462 68.868 -0.048 0.000 0.988 254 T HN 0.471 nan 8.240 nan 0.000 0.530 255 D N 2.964 123.415 120.400 0.084 0.000 2.551 255 D HA 0.178 4.817 4.640 -0.001 0.000 0.223 255 D C -0.448 175.952 176.300 0.168 0.000 1.144 255 D CA -0.619 53.405 54.000 0.040 0.000 1.025 255 D CB -0.360 40.469 40.800 0.048 0.000 1.085 255 D HN 0.573 nan 8.370 nan 0.000 0.506 256 W N 1.902 123.188 121.300 -0.023 0.000 3.296 256 W HA 0.390 5.050 4.660 -0.001 0.000 0.314 256 W C -0.903 175.608 176.519 -0.013 0.000 1.238 256 W CA -1.026 56.307 57.345 -0.020 0.000 1.193 256 W CB 0.203 29.648 29.460 -0.025 0.000 1.383 256 W HN 0.028 nan 8.180 nan 0.000 0.545 257 E N 3.032 123.365 120.200 0.221 0.000 2.259 257 E HA 0.197 4.547 4.350 -0.001 0.000 0.281 257 E C -0.166 176.548 176.600 0.190 0.000 1.037 257 E CA -0.535 55.918 56.400 0.088 0.000 0.854 257 E CB 0.880 30.628 29.700 0.081 0.000 1.051 257 E HN 0.258 nan 8.360 nan 0.000 0.409 258 M N 4.539 124.139 119.600 0.001 0.000 2.194 258 M HA 0.122 4.601 4.480 -0.001 0.000 0.347 258 M C -0.277 176.089 176.300 0.110 0.000 1.439 258 M CA 0.683 56.037 55.300 0.089 0.000 1.131 258 M CB -0.236 32.322 32.600 -0.070 0.000 1.733 258 M HN 0.644 nan 8.290 nan 0.000 0.467 259 K N 0.000 120.497 120.400 0.161 0.000 2.780 259 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 259 K CA 0.000 56.348 56.287 0.102 0.000 0.838 259 K CB 0.000 32.541 32.500 0.067 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543